#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:49:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348603.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_4348603
loop_
_publ_author_name
'Sheikh, Javeed Ahmad'
'Clearfield, Abraham'
_publ_section_title
;
 Heterometallic Co(III)-Gd(III) Clusters as Magnetic Refrigerants.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8254
_journal_page_last               8256
_journal_paper_doi               10.1021/acs.inorgchem.6b01414
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C78 H162 Co2 Gd6 N6 O45 P6, 10(H2 O)'
_chemical_formula_sum            'C78 H182 Co2 Gd6 N6 O55 P6'
_chemical_formula_weight         3331.49
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 132.478(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.989(7)
_cell_length_b                   12.6726(18)
_cell_length_c                   32.259(5)
_cell_measurement_reflns_used    12152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.71
_cell_volume                     13263(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28723
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    3.354
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6640
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         12075
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0471
_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)+(0.0624P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                8480
_reflns_number_total             12075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01414_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4348603
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
Gd1 Gd 0.105680(11) 0.72059(3) 0.309754(14) 0.01918(11) Uani 1 1 d U
Gd2 Gd 0.025974(11) 0.70604(3) 0.326571(15) 0.02083(11) Uani 1 1 d U
Gd3 Gd 0.110618(12) 0.75102(4) 0.192688(16) 0.03000(13) Uani 1 1 d U
Co4 Co 0.19232(3) 0.72494(9) 0.32570(4) 0.0262(3) Uani 1 1 d U
P5 P 0.12940(6) 0.82874(17) 0.41353(8) 0.0244(5) Uani 1 1 d U
P6 P 0.04063(6) 0.89850(16) 0.19193(8) 0.0239(5) Uani 1 1 d U
P7 P 0.04834(6) 0.59315(18) 0.17064(9) 0.0300(5) Uani 1 1 d U
O1 O 0.16848(14) 0.6456(4) 0.34652(19) 0.0216(11) Uani 1 1 d U
O3 O 0.16548(14) 0.6440(4) 0.2593(2) 0.0301(12) Uani 1 1 d U
N2 N 0.23603(19) 0.6195(6) 0.3621(3) 0.0338(16) Uani 1 1 d U
N1 N 0.21626(19) 0.8192(5) 0.3894(3) 0.0301(15) Uani 1 1 d U
O2 O 0.14469(14) 0.8103(4) 0.2881(2) 0.0245(10) Uani 1 1 d U
C17 C 0.1276(2) 0.9690(6) 0.4234(3) 0.0322(18) Uani 1 1 d U
O7 O 0.08567(14) 0.7928(4) 0.36025(19) 0.0209(10) Uani 1 1 d U
O6 O 0.15566(14) 0.8091(4) 0.3993(2) 0.0240(11) Uani 1 1 d U
O9 O 0.11215(15) 0.5595(4) 0.3551(2) 0.0319(13) Uani 1 1 d U
O11 O 0.03769(13) 0.6609(4) 0.26304(19) 0.0211(11) Uani 1 1 d U
O10 O 0.06390(15) 0.8719(4) 0.1740(2) 0.0292(12) Uani 1 1 d U
O12 O 0.21950(16) 0.8116(5) 0.3106(2) 0.0371(13) Uani 1 1 d U
O13 O 0.14367(15) 0.7721(4) 0.4654(2) 0.0314(13) Uani 1 1 d U
O14 O 0.00209(14) 0.8468(4) 0.3465(2) 0.0262(12) Uani 1 1 d U
O1A O 0.07445(16) 0.7028(5) 0.4298(2) 0.0371(14) Uani 1 1 d U
O16 O -0.00676(15) 0.6139(4) 0.3486(2) 0.0317(13) Uani 1 1 d U
O17 O 0.16602(18) 0.8627(5) 0.2223(2) 0.0448(15) Uani 1 1 d U
O20 O 0.0000 0.8408(5) 0.2500 0.0223(15) Uani 1 2 d SU
O21 O 0.08410(14) 0.6472(4) 0.2268(2) 0.0251(11) Uani 1 1 d U
O22 O 0.05125(15) 0.6341(5) 0.1286(2) 0.0385(14) Uani 1 1 d U
O18 O 0.12876(18) 0.6785(6) 0.1410(2) 0.0532(17) Uani 1 1 d U
O19 O 0.0885(2) 0.8164(6) 0.1042(2) 0.0594(18) Uani 1 1 d U
O23 O 0.06411(13) 0.8686(4) 0.25290(18) 0.0204(11) Uani 1 1 d U
C1 C 0.0321(2) 1.0414(6) 0.1838(3) 0.0309(18) Uani 1 1 d U
C2 C 0.0059(3) 1.0698(7) 0.1224(3) 0.044(2) Uani 1 1 d U
H2A H -0.0015 1.1430 0.1169 0.066 Uiso 1 1 calc R
H2B H -0.0187 1.0275 0.0998 0.066 Uiso 1 1 calc R
H2C H 0.0212 1.0567 0.1116 0.066 Uiso 1 1 calc R
C3 C 0.0106(2) 1.0757(6) 0.2034(4) 0.036(2) Uani 1 1 d U
H3A H 0.0050 1.1500 0.1972 0.053 Uiso 1 1 calc R
H3B H 0.0279 1.0608 0.2428 0.053 Uiso 1 1 calc R
H3C H -0.0149 1.0378 0.1828 0.053 Uiso 1 1 calc R
O24 O 0.05995(16) 0.5434(4) 0.3521(2) 0.0345(13) Uani 1 1 d U
C4 C 0.1870(2) 0.5442(7) 0.3663(4) 0.038(2) Uani 1 1 d U
H4A H 0.1739 0.4958 0.3350 0.045 Uiso 1 1 calc R
H4B H 0.1841 0.5163 0.3915 0.045 Uiso 1 1 calc R
C5 C 0.2318(2) 0.5568(7) 0.3969(4) 0.040(2) Uani 1 1 d U
H5A H 0.2460 0.5923 0.4325 0.048 Uiso 1 1 calc R
H5B H 0.2443 0.4880 0.4047 0.048 Uiso 1 1 calc R
C6 C 0.1558(2) 0.9180(6) 0.3080(3) 0.0320(18) Uani 1 1 d U
H6A H 0.1363 0.9462 0.3100 0.038 Uiso 1 1 calc R
H6B H 0.1540 0.9604 0.2814 0.038 Uiso 1 1 calc R
C7 C 0.1987(2) 0.9256(7) 0.3650(3) 0.0353(19) Uani 1 1 d U
H7A H 0.2163 0.9629 0.3617 0.042 Uiso 1 1 calc R
H7B H 0.1981 0.9658 0.3900 0.042 Uiso 1 1 calc R
C8 C 0.0935(2) 0.5106(6) 0.3664(4) 0.0327(19) Uani 1 1 d U
C13 C 0.0743(2) 1.0987(6) 0.2194(4) 0.040(2) Uani 1 1 d U
H13A H 0.0888 1.0735 0.2088 0.060 Uiso 1 1 calc R
H13B H 0.0903 1.0846 0.2585 0.060 Uiso 1 1 calc R
H13C H 0.0699 1.1733 0.2128 0.060 Uiso 1 1 calc R
C14 C 0.1121(2) 1.0296(7) 0.3712(3) 0.042(2) Uani 1 1 d U
H14A H 0.1067 1.1015 0.3738 0.062 Uiso 1 1 calc R
H14B H 0.0873 0.9975 0.3383 0.062 Uiso 1 1 calc R
H14C H 0.1327 1.0279 0.3689 0.062 Uiso 1 1 calc R
C15 C 0.1699(2) 1.0087(7) 0.4737(3) 0.045(2) Uani 1 1 d U
H15A H 0.1687 1.0833 0.4777 0.068 Uiso 1 1 calc R
H15B H 0.1887 0.9948 0.4687 0.068 Uiso 1 1 calc R
H15C H 0.1793 0.9734 0.5069 0.068 Uiso 1 1 calc R
C16 C 0.0981(2) 0.9851(7) 0.4329(3) 0.041(2) Uani 1 1 d U
H16A H 0.1087 0.9494 0.4666 0.061 Uiso 1 1 calc R
H16B H 0.0715 0.9568 0.4015 0.061 Uiso 1 1 calc R
H16C H 0.0956 1.0591 0.4364 0.061 Uiso 1 1 calc R
C9 C 0.1061(3) 0.3982(8) 0.3902(5) 0.057(3) Uani 1 1 d U
C12 C 0.1397(3) 0.3542(8) 0.3940(5) 0.076(4) Uani 1 1 d U
H12A H 0.1456 0.2829 0.4076 0.114 Uiso 1 1 calc R
H12B H 0.1641 0.3964 0.4195 0.114 Uiso 1 1 calc R
H12C H 0.1309 0.3553 0.3575 0.114 Uiso 1 1 calc R
C10 C 0.0684(4) 0.3278(8) 0.3540(7) 0.125(6) Uani 1 1 d U
H10A H 0.0615 0.3127 0.3194 0.188 Uiso 1 1 calc R
H10B H 0.0457 0.3630 0.3463 0.188 Uiso 1 1 calc R
H10C H 0.0741 0.2630 0.3736 0.188 Uiso 1 1 calc R
C11 C 0.1205(4) 0.4070(13) 0.4477(6) 0.130(5) Uani 1 1 d U
H11A H 0.1023 0.4529 0.4459 0.194 Uiso 1 1 calc R
H11B H 0.1479 0.4353 0.4736 0.194 Uiso 1 1 calc R
H11C H 0.1203 0.3384 0.4602 0.194 Uiso 1 1 calc R
C18 C 0.1948(3) 0.5910(8) 0.2618(4) 0.048(3) Uani 1 1 d U
H18A H 0.2059 0.6389 0.2514 0.058 Uiso 1 1 calc R
H18B H 0.1817 0.5326 0.2354 0.058 Uiso 1 1 calc R
C19 C 0.2278(3) 0.5518(9) 0.3185(4) 0.065(3) Uani 1 1 d U
H19A H 0.2528 0.5459 0.3251 0.078 Uiso 1 1 calc R
H19B H 0.2207 0.4816 0.3215 0.078 Uiso 1 1 calc R
C20 C 0.2619(3) 0.8251(8) 0.4345(4) 0.052(3) Uani 1 1 d U
H20A H 0.2722 0.7538 0.4476 0.062 Uiso 1 1 calc R
H20B H 0.2723 0.8503 0.4176 0.062 Uiso 1 1 calc R
C21 C 0.2802(4) 0.8906(11) 0.4839(5) 0.102(5) Uani 1 1 d U
H21A H 0.3096 0.8986 0.5066 0.122 Uiso 1 1 calc R
H21B H 0.2676 0.9599 0.4727 0.122 Uiso 1 1 calc R
C22 C 0.2036(3) 0.8638(8) 0.2665(4) 0.042(2) Uani 1 1 d U
C23 C 0.2335(3) 0.9319(9) 0.2690(4) 0.060(3) Uani 1 1 d U
C26 C 0.2490(3) 0.8596(10) 0.2489(5) 0.077(3) Uani 1 1 d U
H26A H 0.2264 0.8401 0.2104 0.116 Uiso 1 1 calc R
H26B H 0.2608 0.7972 0.2718 0.116 Uiso 1 1 calc R
H26C H 0.2696 0.8958 0.2518 0.116 Uiso 1 1 calc R
C25 C 0.2116(4) 1.0244(10) 0.2309(6) 0.097(4) Uani 1 1 d U
H25A H 0.1911 1.0004 0.1928 0.146 Uiso 1 1 calc R
H25B H 0.2310 1.0689 0.2347 0.146 Uiso 1 1 calc R
H25C H 0.1985 1.0635 0.2408 0.146 Uiso 1 1 calc R
C24 C 0.2709(4) 0.9662(12) 0.3276(5) 0.104(5) Uani 1 1 d U
H24A H 0.2624 1.0047 0.3439 0.157 Uiso 1 1 calc R
H24B H 0.2879 1.0105 0.3261 0.157 Uiso 1 1 calc R
H24C H 0.2864 0.9051 0.3501 0.157 Uiso 1 1 calc R
C27 C 0.0570(3) 0.4509(7) 0.1790(4) 0.041(2) Uani 1 1 d U
C30 C 0.0570(3) 0.4161(7) 0.2238(4) 0.054(2) Uani 1 1 d U
H30A H 0.0601 0.3409 0.2280 0.081 Uiso 1 1 calc R
H30B H 0.0315 0.4360 0.2131 0.081 Uiso 1 1 calc R
H30C H 0.0795 0.4493 0.2588 0.081 Uiso 1 1 calc R
C28 C 0.0982(3) 0.4245(8) 0.1967(4) 0.062(3) Uani 1 1 d U
H28A H 0.1199 0.4625 0.2304 0.093 Uiso 1 1 calc R
H28B H 0.0975 0.4441 0.1673 0.093 Uiso 1 1 calc R
H28C H 0.1033 0.3500 0.2037 0.093 Uiso 1 1 calc R
C29 C 0.0212(3) 0.3969(8) 0.1235(4) 0.065(3) Uani 1 1 d U
H29A H 0.0216 0.4162 0.0952 0.097 Uiso 1 1 calc R
H29B H -0.0045 0.4190 0.1121 0.097 Uiso 1 1 calc R
H29C H 0.0239 0.3218 0.1286 0.097 Uiso 1 1 calc R
C35 C 0.1110(3) 0.7524(11) 0.1054(4) 0.066(3) Uani 1 1 d U
C31 C 0.1198(4) 0.7751(13) 0.0674(5) 0.096(4) Uani 1 1 d U
C33 C 0.1581(4) 0.7152(15) 0.0889(5) 0.138(6) Uani 1 1 d U
H33A H 0.1515 0.6417 0.0797 0.206 Uiso 1 1 calc R
H33B H 0.1793 0.7232 0.1289 0.206 Uiso 1 1 calc R
H33C H 0.1675 0.7429 0.0716 0.206 Uiso 1 1 calc R
C32 C 0.0813(4) 0.7430(15) 0.0092(5) 0.149(7) Uani 1 1 d U
H32A H 0.0754 0.6702 0.0094 0.224 Uiso 1 1 calc R
H32B H 0.0852 0.7525 -0.0164 0.224 Uiso 1 1 calc R
H32C H 0.0586 0.7859 -0.0025 0.224 Uiso 1 1 calc R
C34 C 0.1282(7) 0.8978(16) 0.0688(8) 0.192(8) Uani 1 1 d U
H34A H 0.1302 0.9130 0.0416 0.288 Uiso 1 1 calc R
H34B H 0.1535 0.9168 0.1056 0.288 Uiso 1 1 calc R
H34C H 0.1059 0.9375 0.0600 0.288 Uiso 1 1 calc R
O25 O 0.2724(5) 0.8360(18) 0.5141(5) 0.249(10) Uani 1 1 d U
H25 H 0.2831 0.8677 0.5433 0.373 Uiso 1 1 calc R
C36 C 0.0745(3) 0.6429(8) 0.4669(3) 0.046(2) Uani 1 1 d U
H36A H 0.1018 0.6145 0.4972 0.055 Uiso 1 1 calc R
H36B H 0.0554 0.5844 0.4470 0.055 Uiso 1 1 calc R
C37 C 0.0618(3) 0.7152(9) 0.4906(4) 0.060(3) Uani 1 1 d U
H37A H 0.0604 0.6746 0.5147 0.072 Uiso 1 1 calc R
H37B H 0.0827 0.7693 0.5134 0.072 Uiso 1 1 calc R
N1A N 0.0209(2) 0.7668(6) 0.4453(3) 0.0435(19) Uani 1 1 d U
H1A H 0.0043 0.7490 0.4104 0.052 Uiso 1 1 calc R
O4E O 0.17916(17) 0.8322(6) 0.57388(19) 0.065(2) Uani 1 1 d G
H4EA H 0.1651 0.8139 0.5399 0.098 Uiso 1 1 d G
H4EB H 0.1990 0.7891 0.5955 0.098 Uiso 1 1 d G
O2E O 0.03894(14) 0.5426(7) 0.03987(18) 0.119(4) Uani 1 1 d G
H2EA H 0.0337 0.4792 0.0419 0.178 Uiso 1 1 d G
H2EB H 0.0490 0.5753 0.0697 0.178 Uiso 1 1 d G
O3E O 0.11996(16) 0.4664(6) 0.1006(2) 0.131(4) Uani 1 1 d G
H3EA H 0.0981 0.4746 0.0663 0.197 Uiso 1 1 d G
H3EB H 0.1265 0.5245 0.1179 0.197 Uiso 1 1 d G
O5E O 0.35373(16) 0.7513(10) 0.3811(3) 0.166(6) Uani 1 1 d G
H5EA H 0.3487 0.6880 0.3837 0.249 Uiso 1 1 d G
H5EB H 0.3401 0.7659 0.3468 0.249 Uiso 1 1 d G
C101 C 0.0129(4) 0.8502(13) 0.4674(5) 0.110(4) Uani 1 1 d U
H10D H -0.0121 0.8864 0.4361 0.132 Uiso 1 1 calc R
H10E H 0.0353 0.9009 0.4865 0.132 Uiso 1 1 calc R
C102 C 0.0083(4) 0.8145(13) 0.5081(5) 0.110(4) Uani 1 1 d DU
H10F H -0.0066 0.7483 0.4957 0.132 Uiso 1 1 calc R
H10G H -0.0066 0.8670 0.5104 0.132 Uiso 1 1 calc R
O103 O 0.0513(5) 0.801(2) 0.5642(6) 0.254(9) Uani 1 1 d DU
H103 H 0.0505 0.7966 0.5888 0.381 Uiso 1 1 calc R
O105 O 0.0916(7) 0.0334(18) 0.1231(8) 0.279(11) Uani 1 1 d G
H10H H 0.1158 0.0078 0.1449 0.418 Uiso 1 1 d G
H10I H 0.0778 0.0096 0.0901 0.418 Uiso 1 1 d G
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O21 Gd1 O1 81.21(16) . .
O21 Gd1 O23 85.71(16) . .
O1 Gd1 O23 137.35(16) . .
O21 Gd1 O11 77.59(16) . .
O1 Gd1 O11 137.33(17) . .
O23 Gd1 O11 77.35(16) . .
O21 Gd1 O9 98.48(18) . .
O1 Gd1 O9 74.60(17) . .
O23 Gd1 O9 147.79(16) . .
O11 Gd1 O9 72.50(17) . .
O21 Gd1 O6 152.55(16) . .
O1 Gd1 O6 76.96(16) . .
O23 Gd1 O6 99.21(16) . .
O11 Gd1 O6 129.86(15) . .
O9 Gd1 O6 91.60(18) . .
O21 Gd1 O7 147.45(15) . .
O1 Gd1 O7 129.28(15) . .
O23 Gd1 O7 77.76(15) . .
O11 Gd1 O7 71.57(15) . .
O9 Gd1 O7 82.15(17) . .
O6 Gd1 O7 59.09(15) . .
O21 Gd1 O2 71.87(16) . .
O1 Gd1 O2 62.19(16) . .
O23 Gd1 O2 75.17(15) . .
O11 Gd1 O2 139.96(15) . .
O9 Gd1 O2 136.57(16) . .
O6 Gd1 O2 83.25(16) . .
O7 Gd1 O2 128.57(16) . .
O16 Gd2 O7 146.76(17) . .
O16 Gd2 O24 80.16(18) . .
O7 Gd2 O24 90.05(17) . .
O16 Gd2 O11 77.50(17) . 2
O7 Gd2 O11 135.67(16) . 2
O24 Gd2 O11 99.47(18) . 2
O16 Gd2 O14 79.29(18) . .
O7 Gd2 O14 94.87(16) . .
O24 Gd2 O14 149.41(18) . .
O11 Gd2 O14 97.92(16) 2 .
O16 Gd2 O1A 74.08(17) . .
O7 Gd2 O1A 72.72(17) . .
O24 Gd2 O1A 75.2(2) . .
O11 Gd2 O1A 151.57(17) 2 .
O14 Gd2 O1A 77.48(18) . .
O16 Gd2 O11 130.92(18) . .
O7 Gd2 O11 72.44(15) . .
O24 Gd2 O11 69.56(17) . .
O11 Gd2 O11 70.81(17) 2 .
O14 Gd2 O11 140.49(16) . .
O1A Gd2 O11 129.60(17) . .
O16 Gd2 O20 132.22(12) . .
O7 Gd2 O20 76.26(12) . .
O24 Gd2 O20 133.71(16) . .
O11 Gd2 O20 65.93(14) 2 .
O14 Gd2 O20 76.60(15) . .
O1A Gd2 O20 137.24(18) . .
O11 Gd2 O20 64.15(14) . .
O16 Gd2 Gd2 116.65(13) . 2
O7 Gd2 Gd2 96.04(11) . 2
O24 Gd2 Gd2 97.94(14) . 2
O11 Gd2 Gd2 39.94(11) 2 2
O14 Gd2 Gd2 111.48(12) . 2
O1A Gd2 Gd2 166.58(12) . 2
O11 Gd2 Gd2 37.49(10) . 2
O20 Gd2 Gd2 42.00(11) . 2
O10 Gd3 O3 145.99(17) . .
O10 Gd3 O17 101.6(2) . .
O3 Gd3 O17 80.34(19) . .
O10 Gd3 O22 85.81(18) . .
O3 Gd3 O22 106.28(19) . .
O17 Gd3 O22 156.04(18) . .
O10 Gd3 O19 83.5(2) . .
O3 Gd3 O19 128.9(2) . .
O17 Gd3 O19 76.2(2) . .
O22 Gd3 O19 82.1(2) . .
O10 Gd3 O21 82.13(17) . .
O3 Gd3 O21 77.38(17) . .
O17 Gd3 O21 143.39(17) . .
O22 Gd3 O21 59.75(17) . .
O19 Gd3 O21 140.0(2) . .
O10 Gd3 O2 78.78(16) . .
O3 Gd3 O2 69.05(17) . .
O17 Gd3 O2 73.97(17) . .
O22 Gd3 O2 129.99(17) . .
O19 Gd3 O2 141.2(2) . .
O21 Gd3 O2 71.08(16) . .
O10 Gd3 O18 135.6(2) . .
O3 Gd3 O18 78.3(2) . .
O17 Gd3 O18 77.4(2) . .
O22 Gd3 O18 81.41(19) . .
O19 Gd3 O18 52.7(2) . .
O21 Gd3 O18 124.9(2) . .
O2 Gd3 O18 139.39(18) . .
O1 Co4 O2 83.8(2) . .
O1 Co4 O3 92.4(2) . .
O2 Co4 O3 90.6(2) . .
O1 Co4 O12 175.2(2) . .
O2 Co4 O12 96.9(2) . .
O3 Co4 O12 92.4(2) . .
O1 Co4 N2 88.8(2) . .
O2 Co4 N2 171.4(3) . .
O3 Co4 N2 85.3(2) . .
O12 Co4 N2 90.8(3) . .
O1 Co4 N1 89.2(2) . .
O2 Co4 N1 84.4(2) . .
O3 Co4 N1 174.5(3) . .
O12 Co4 N1 86.1(3) . .
N2 Co4 N1 100.0(3) . .
O13 P5 O6 115.0(3) . .
O13 P5 O7 111.4(3) . .
O6 P5 O7 104.1(3) . .
O13 P5 C17 107.7(3) . .
O6 P5 C17 110.1(3) . .
O7 P5 C17 108.3(3) . .
O10 P6 O23 113.1(3) . .
O10 P6 O14 111.8(3) . 2
O23 P6 O14 109.2(3) . 2
O10 P6 C1 107.0(3) . .
O23 P6 C1 108.9(3) . .
O14 P6 C1 106.6(3) 2 .
O16 P7 O22 112.3(3) 2 .
O16 P7 O21 113.5(3) 2 .
O22 P7 O21 105.1(3) . .
O16 P7 C27 107.9(4) 2 .
O22 P7 C27 109.3(4) . .
O21 P7 C27 108.6(4) . .
C4 O1 Co4 110.9(4) . .
C4 O1 Gd1 135.6(4) . .
Co4 O1 Gd1 110.7(2) . .
C18 O3 Co4 110.2(5) . .
C18 O3 Gd3 132.7(5) . .
Co4 O3 Gd3 101.3(2) . .
C19 N2 C5 109.6(8) . .
C19 N2 Co4 108.6(5) . .
C5 N2 Co4 104.2(4) . .
C20 N1 C7 110.3(7) . .
C20 N1 Co4 118.2(5) . .
C7 N1 Co4 106.2(5) . .
C6 O2 Co4 111.0(4) . .
C6 O2 Gd3 125.5(4) . .
Co4 O2 Gd3 95.9(2) . .
C6 O2 Gd1 113.1(4) . .
Co4 O2 Gd1 103.3(2) . .
Gd3 O2 Gd1 104.81(17) . .
C15 C17 C14 109.0(7) . .
C15 C17 C16 109.6(7) . .
C14 C17 C16 110.1(7) . .
C15 C17 P5 110.3(6) . .
C14 C17 P5 109.8(6) . .
C16 C17 P5 107.9(6) . .
P5 O7 Gd2 145.1(3) . .
P5 O7 Gd1 96.4(2) . .
Gd2 O7 Gd1 107.84(18) . .
P5 O6 Gd1 99.9(2) . .
C8 O9 Gd1 139.1(5) . .
Gd2 O11 Gd1 129.7(2) 2 .
Gd2 O11 Gd2 102.58(17) 2 .
Gd1 O11 Gd2 105.94(17) . .
P6 O10 Gd3 139.9(3) . .
C22 O12 Co4 128.3(6) . .
P6 O14 Gd2 128.9(3) 2 .
C36 O1A Gd2 131.2(5) . .
P7 O16 Gd2 143.1(3) 2 .
C22 O17 Gd3 131.7(6) . .
Gd2 O20 Gd2 96.0(2) . 2
P7 O21 Gd1 145.3(3) . .
P7 O21 Gd3 97.4(2) . .
Gd1 O21 Gd3 110.49(19) . .
P7 O22 Gd3 97.8(2) . .
C35 O18 Gd3 93.2(6) . .
C35 O19 Gd3 93.5(6) . .
P6 O23 Gd1 133.2(3) . .
C3 C1 C2 109.9(7) . .
C3 C1 C13 109.4(7) . .
C2 C1 C13 109.2(7) . .
C3 C1 P6 110.4(5) . .
C2 C1 P6 108.8(6) . .
C13 C1 P6 109.2(5) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C8 O24 Gd2 135.9(5) . .
O1 C4 C5 107.3(7) . .
O1 C4 H4A 110.3 . .
C5 C4 H4A 110.2 . .
O1 C4 H4B 110.2 . .
C5 C4 H4B 110.2 . .
H4A C4 H4B 108.5 . .
N2 C5 C4 109.8(7) . .
N2 C5 H5A 109.7 . .
C4 C5 H5A 109.7 . .
N2 C5 H5B 109.7 . .
C4 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
O2 C6 C7 111.8(7) . .
O2 C6 H6A 109.2 . .
C7 C6 H6A 109.3 . .
O2 C6 H6B 109.3 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N1 C7 C6 111.2(7) . .
N1 C7 H7A 109.4 . .
C6 C7 H7A 109.4 . .
N1 C7 H7B 109.4 . .
C6 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
O9 C8 O24 123.4(7) . .
O9 C8 C9 120.8(7) . .
O24 C8 C9 115.0(7) . .
C1 C13 H13A 109.5 . .
C1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C17 C14 H14A 109.5 . .
C17 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C17 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17 C15 H15A 109.5 . .
C17 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C17 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C9 C11 110.8(10) . .
C12 C9 C10 110.5(10) . .
C11 C9 C10 108.7(11) . .
C12 C9 C8 113.0(7) . .
C11 C9 C8 104.8(10) . .
C10 C9 C8 108.8(8) . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.4 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C10 H10A 109.6 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.4 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 C18 C19 109.5(7) . .
O3 C18 H18A 109.7 . .
C19 C18 H18A 109.8 . .
O3 C18 H18B 109.8 . .
C19 C18 H18B 109.8 . .
H18A C18 H18B 108.2 . .
C18 C19 N2 113.2(7) . .
C18 C19 H19A 108.9 . .
N2 C19 H19A 108.9 . .
C18 C19 H19B 108.9 . .
N2 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C21 C20 N1 118.7(9) . .
C21 C20 H20A 107.6 . .
N1 C20 H20A 107.6 . .
C21 C20 H20B 107.7 . .
N1 C20 H20B 107.7 . .
H20A C20 H20B 107.1 . .
O25 C21 C20 105.2(12) . .
O25 C21 H21A 110.7 . .
C20 C21 H21A 110.7 . .
O25 C21 H21B 110.7 . .
C20 C21 H21B 110.7 . .
H21A C21 H21B 108.8 . .
O17 C22 O12 124.8(8) . .
O17 C22 C23 119.4(8) . .
O12 C22 C23 115.7(8) . .
C25 C23 C24 111.0(11) . .
C25 C23 C26 110.5(9) . .
C24 C23 C26 106.4(9) . .
C25 C23 C22 110.3(8) . .
C24 C23 C22 113.6(9) . .
C26 C23 C22 104.7(9) . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.4 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.4 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C24 H24A 109.4 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C30 C27 C28 110.1(8) . .
C30 C27 C29 108.9(8) . .
C28 C27 C29 111.3(7) . .
C30 C27 P7 107.3(6) . .
C28 C27 P7 110.4(7) . .
C29 C27 P7 108.8(6) . .
C27 C30 H30A 109.4 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.4 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.4 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O18 C35 O19 119.6(9) . .
O18 C35 C31 122.0(10) . .
O19 C35 C31 118.0(11) . .
C32 C31 C33 113.7(12) . .
C32 C31 C35 105.5(12) . .
C33 C31 C35 109.8(10) . .
C32 C31 C34 110.0(13) . .
C33 C31 C34 108.1(14) . .
C35 C31 C34 109.7(11) . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.4 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C32 H32A 109.6 . .
C31 C32 H32B 109.4 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.4 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.4 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.6 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C21 O25 H25 109.4 . .
O1A C36 C37 108.0(8) . .
O1A C36 H36A 110.1 . .
C37 C36 H36A 110.1 . .
O1A C36 H36B 110.1 . .
C37 C36 H36B 110.1 . .
H36A C36 H36B 108.4 . .
N1A C37 C36 112.4(7) . .
N1A C37 H37A 109.1 . .
C36 C37 H37A 109.1 . .
N1A C37 H37B 109.2 . .
C36 C37 H37B 109.1 . .
H37A C37 H37B 107.9 . .
C101 N1A C37 111.8(8) . .
C101 N1A H1A 124.1 . .
C37 N1A H1A 124.1 . .
H4EA O4E H4EB 109.5 . .
H2EA O2E H2EB 109.5 . .
H3EA O3E H3EB 109.5 . .
H5EA O5E H5EB 109.5 . .
N1A C101 C102 115.2(13) . .
N1A C101 H10D 108.5 . .
C102 C101 H10D 108.5 . .
N1A C101 H10E 108.5 . .
C102 C101 H10E 108.4 . .
H10D C101 H10E 107.5 . .
C101 C102 O103 106.2(13) . .
C101 C102 H10F 110.5 . .
O103 C102 H10F 111.0 . .
C101 C102 H10G 110.5 . .
O103 C102 H10G 110.0 . .
H10F C102 H10G 108.7 . .
H10H O105 H10I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O21 2.345(5) .
Gd1 O1 2.349(5) .
Gd1 O23 2.387(5) .
Gd1 O11 2.388(4) .
Gd1 O9 2.414(5) .
Gd1 O6 2.421(5) .
Gd1 O7 2.490(5) .
Gd1 O2 2.519(5) .
Gd2 O16 2.306(5) .
Gd2 O7 2.331(5) .
Gd2 O24 2.345(5) .
Gd2 O11 2.365(4) 2
Gd2 O14 2.369(5) .
Gd2 O1A 2.459(5) .
Gd2 O11 2.494(5) .
Gd2 O20 2.551(5) .
Gd2 Gd2 3.7921(10) 2
Gd3 O10 2.293(5) .
Gd3 O3 2.297(5) .
Gd3 O17 2.390(6) .
Gd3 O22 2.449(5) .
Gd3 O19 2.454(6) .
Gd3 O21 2.456(5) .
Gd3 O2 2.460(5) .
Gd3 O18 2.461(6) .
Co4 O1 1.874(5) .
Co4 O2 1.897(5) .
Co4 O3 1.902(5) .
Co4 O12 1.914(6) .
Co4 N2 1.953(6) .
Co4 N1 1.958(6) .
P5 O13 1.514(5) .
P5 O6 1.524(5) .
P5 O7 1.548(5) .
P5 C17 1.817(8) .
P6 O10 1.515(5) .
P6 O23 1.528(5) .
P6 O14 1.533(5) 2
P6 C1 1.833(8) .
P7 O16 1.506(5) 2
P7 O22 1.537(6) .
P7 O21 1.541(5) .
P7 C27 1.824(9) .
O1 C4 1.421(9) .
O3 C18 1.406(9) .
N2 C19 1.470(10) .
N2 C5 1.486(10) .
N1 C20 1.487(10) .
N1 C7 1.488(10) .
O2 C6 1.445(9) .
C17 C15 1.508(10) .
C17 C14 1.528(11) .
C17 C16 1.535(10) .
O9 C8 1.265(8) .
O11 Gd2 2.365(4) 2
O12 C22 1.268(10) .
O14 P6 1.533(5) 2
O1A C36 1.416(9) .
O16 P7 1.506(5) 2
O17 C22 1.259(10) .
O20 Gd2 2.551(5) 2
O18 C35 1.262(12) .
O19 C35 1.262(12) .
C1 C3 1.515(10) .
C1 C2 1.517(11) .
C1 C13 1.554(10) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
O24 C8 1.281(8) .
C4 C5 1.503(10) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.507(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.533(11) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C9 C12 1.503(12) .
C9 C11 1.507(16) .
C9 C10 1.516(14) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C18 C19 1.454(12) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.463(13) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 O25 1.415(19) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.527(12) .
C23 C25 1.486(14) .
C23 C24 1.507(14) .
C23 C26 1.525(14) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C27 C30 1.508(13) .
C27 C28 1.528(11) .
C27 C29 1.531(11) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C35 C31 1.541(14) .
C31 C32 1.505(18) .
C31 C33 1.521(17) .
C31 C34 1.59(2) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C34 H34A 0.9601 .
C34 H34B 0.9601 .
C34 H34C 0.9601 .
O25 H25 0.8200 .
C36 C37 1.519(13) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 N1A 1.499(11) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
N1A C101 1.446(14) .
N1A H1A 0.8600 .
O4E H4EA 0.8499 .
O4E H4EB 0.8500 .
O2E H2EA 0.8500 .
O2E H2EB 0.8500 .
O3E H3EA 0.8500 .
O3E H3EB 0.8498 .
O5E H5EA 0.8502 .
O5E H5EB 0.8501 .
C101 C102 1.527(17) .
C101 H10D 0.9700 .
C101 H10E 0.9700 .
C102 O103 1.503(13) .
C102 H10F 0.9700 .
C102 H10G 0.9700 .
O105 H10H 0.8501 .
O105 H10I 0.8501 .
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 Co4 O1 C4 163.8(5) . .
O3 Co4 O1 C4 73.5(5) . .
N2 Co4 O1 C4 -11.8(5) . .
N1 Co4 O1 C4 -111.7(5) . .
O2 Co4 O1 Gd1 -0.4(2) . .
O3 Co4 O1 Gd1 -90.7(2) . .
N2 Co4 O1 Gd1 -175.9(3) . .
N1 Co4 O1 Gd1 84.1(3) . .
O21 Gd1 O1 C4 -84.2(7) . .
O23 Gd1 O1 C4 -158.0(6) . .
O11 Gd1 O1 C4 -23.5(7) . .
O9 Gd1 O1 C4 17.1(7) . .
O6 Gd1 O1 C4 112.5(7) . .
O7 Gd1 O1 C4 83.0(7) . .
O2 Gd1 O1 C4 -158.3(7) . .
O21 Gd1 O1 Co4 74.4(2) . .
O23 Gd1 O1 Co4 0.6(4) . .
O11 Gd1 O1 Co4 135.1(2) . .
O9 Gd1 O1 Co4 175.8(3) . .
O6 Gd1 O1 Co4 -88.9(2) . .
O7 Gd1 O1 Co4 -118.3(2) . .
O2 Gd1 O1 Co4 0.31(19) . .
O1 Co4 O3 C18 -116.7(6) . .
O2 Co4 O3 C18 159.5(6) . .
O12 Co4 O3 C18 62.6(6) . .
N2 Co4 O3 C18 -28.1(6) . .
O1 Co4 O3 Gd3 99.1(2) . .
O2 Co4 O3 Gd3 15.3(2) . .
O12 Co4 O3 Gd3 -81.6(2) . .
N2 Co4 O3 Gd3 -172.3(3) . .
O10 Gd3 O3 C18 -164.2(7) . .
O17 Gd3 O3 C18 -67.8(7) . .
O22 Gd3 O3 C18 88.6(7) . .
O19 Gd3 O3 C18 -4.4(8) . .
O21 Gd3 O3 C18 141.5(7) . .
O2 Gd3 O3 C18 -144.2(7) . .
O18 Gd3 O3 C18 11.2(7) . .
O10 Gd3 O3 Co4 -32.6(4) . .
O17 Gd3 O3 Co4 63.8(2) . .
O22 Gd3 O3 Co4 -139.8(2) . .
O19 Gd3 O3 Co4 127.2(3) . .
O21 Gd3 O3 Co4 -86.9(2) . .
O2 Gd3 O3 Co4 -12.59(18) . .
O18 Gd3 O3 Co4 142.9(3) . .
O1 Co4 N2 C19 102.2(6) . .
O3 Co4 N2 C19 9.7(6) . .
O12 Co4 N2 C19 -82.6(7) . .
N1 Co4 N2 C19 -168.8(6) . .
O1 Co4 N2 C5 -14.6(5) . .
O12 Co4 N2 C5 160.6(5) . .
N1 Co4 N2 C5 74.4(5) . .
O1 Co4 N1 C20 116.7(6) . .
O2 Co4 N1 C20 -159.5(7) . .
O12 Co4 N1 C20 -62.1(6) . .
N2 Co4 N1 C20 28.0(7) . .
O1 Co4 N1 C7 -118.9(5) . .
O2 Co4 N1 C7 -35.1(5) . .
O12 Co4 N1 C7 62.3(5) . .
O1 Co4 O2 C6 121.8(5) . .
O3 Co4 O2 C6 -145.8(5) . .
O12 Co4 O2 C6 -53.3(5) . .
N1 Co4 O2 C6 32.0(5) . .
O1 Co4 O2 Gd3 -106.4(2) . .
O3 Co4 O2 Gd3 -14.1(2) . .
O12 Co4 O2 Gd3 78.4(2) . .
N1 Co4 O2 Gd3 163.8(2) . .
O1 Co4 O2 Gd1 0.3(2) . .
O3 Co4 O2 Gd1 92.7(2) . .
O12 Co4 O2 Gd1 -174.8(2) . .
N1 Co4 O2 Gd1 -89.5(2) . .
O10 Gd3 O2 C6 -57.7(5) . .
O3 Gd3 O2 C6 133.6(5) . .
O17 Gd3 O2 C6 48.0(5) . .
O22 Gd3 O2 C6 -132.4(5) . .
O19 Gd3 O2 C6 6.9(6) . .
O21 Gd3 O2 C6 -143.1(5) . .
O18 Gd3 O2 C6 94.9(6) . .
O10 Gd3 O2 Co4 -178.8(2) . .
O3 Gd3 O2 Co4 12.45(18) . .
O17 Gd3 O2 Co4 -73.1(2) . .
O22 Gd3 O2 Co4 106.5(2) . .
O19 Gd3 O2 Co4 -114.2(3) . .
O21 Gd3 O2 Co4 95.8(2) . .
O18 Gd3 O2 Co4 -26.2(4) . .
O10 Gd3 O2 Gd1 75.74(19) . .
O3 Gd3 O2 Gd1 -93.0(2) . .
O17 Gd3 O2 Gd1 -178.6(2) . .
O22 Gd3 O2 Gd1 1.0(3) . .
O19 Gd3 O2 Gd1 140.3(3) . .
O21 Gd3 O2 Gd1 -9.70(16) . .
O18 Gd3 O2 Gd1 -131.7(3) . .
O21 Gd1 O2 C6 150.1(5) . .
O1 Gd1 O2 C6 -120.4(5) . .
O23 Gd1 O2 C6 59.8(4) . .
O11 Gd1 O2 C6 108.0(5) . .
O9 Gd1 O2 C6 -126.8(4) . .
O6 Gd1 O2 C6 -41.6(4) . .
O7 Gd1 O2 C6 -0.7(5) . .
O21 Gd1 O2 Co4 -89.8(2) . .
O1 Gd1 O2 Co4 -0.29(18) . .
O23 Gd1 O2 Co4 179.9(2) . .
O11 Gd1 O2 Co4 -131.9(2) . .
O9 Gd1 O2 Co4 -6.7(4) . .
O6 Gd1 O2 Co4 78.5(2) . .
O7 Gd1 O2 Co4 119.4(2) . .
O21 Gd1 O2 Gd3 10.12(17) . .
O1 Gd1 O2 Gd3 99.6(2) . .
O23 Gd1 O2 Gd3 -80.18(18) . .
O11 Gd1 O2 Gd3 -32.0(3) . .
O9 Gd1 O2 Gd3 93.2(3) . .
O6 Gd1 O2 Gd3 178.4(2) . .
O7 Gd1 O2 Gd3 -140.73(17) . .
O13 P5 C17 C15 61.4(6) . .
O6 P5 C17 C15 -64.7(7) . .
O7 P5 C17 C15 -178.0(5) . .
O13 P5 C17 C14 -178.4(5) . .
O6 P5 C17 C14 55.5(6) . .
O7 P5 C17 C14 -57.8(6) . .
O13 P5 C17 C16 -58.3(6) . .
O6 P5 C17 C16 175.5(5) . .
O7 P5 C17 C16 62.3(6) . .
O13 P5 O7 Gd2 15.8(6) . .
O6 P5 O7 Gd2 140.3(5) . .
C17 P5 O7 Gd2 -102.5(5) . .
O13 P5 O7 Gd1 -118.6(3) . .
O6 P5 O7 Gd1 5.9(3) . .
C17 P5 O7 Gd1 123.1(3) . .
O16 Gd2 O7 P5 -2.7(7) . .
O24 Gd2 O7 P5 -74.6(5) . .
O11 Gd2 O7 P5 -178.3(4) 2 .
O14 Gd2 O7 P5 75.1(5) . .
O1A Gd2 O7 P5 -0.1(5) . .
O11 Gd2 O7 P5 -143.1(5) . .
O20 Gd2 O7 P5 150.0(5) . .
Gd2 Gd2 O7 P5 -172.6(5) 2 .
O16 Gd2 O7 Gd1 129.1(3) . .
O24 Gd2 O7 Gd1 57.1(2) . .
O11 Gd2 O7 Gd1 -46.5(3) 2 .
O14 Gd2 O7 Gd1 -153.08(18) . .
O1A Gd2 O7 Gd1 131.7(2) . .
O11 Gd2 O7 Gd1 -11.35(16) . .
O20 Gd2 O7 Gd1 -78.17(18) . .
Gd2 Gd2 O7 Gd1 -40.84(16) 2 .
O21 Gd1 O7 P5 -174.1(2) . .
O1 Gd1 O7 P5 29.7(3) . .
O23 Gd1 O7 P5 -112.9(2) . .
O11 Gd1 O7 P5 166.5(3) . .
O9 Gd1 O7 P5 92.4(2) . .
O6 Gd1 O7 P5 -4.2(2) . .
O2 Gd1 O7 P5 -53.5(3) . .
O21 Gd1 O7 Gd2 31.3(4) . .
O1 Gd1 O7 Gd2 -124.9(2) . .
O23 Gd1 O7 Gd2 92.48(19) . .
O11 Gd1 O7 Gd2 11.92(17) . .
O9 Gd1 O7 Gd2 -62.18(19) . .
O6 Gd1 O7 Gd2 -158.8(3) . .
O2 Gd1 O7 Gd2 151.95(17) . .
O13 P5 O6 Gd1 116.0(3) . .
O7 P5 O6 Gd1 -6.2(3) . .
C17 P5 O6 Gd1 -122.1(3) . .
O21 Gd1 O6 P5 172.5(3) . .
O1 Gd1 O6 P5 -149.3(3) . .
O23 Gd1 O6 P5 74.0(3) . .
O11 Gd1 O6 P5 -7.2(4) . .
O9 Gd1 O6 P5 -75.6(3) . .
O7 Gd1 O6 P5 4.3(2) . .
O2 Gd1 O6 P5 147.7(3) . .
O21 Gd1 O9 C8 -106.4(8) . .
O1 Gd1 O9 C8 175.2(9) . .
O23 Gd1 O9 C8 -10.9(10) . .
O11 Gd1 O9 C8 -32.3(8) . .
O6 Gd1 O9 C8 99.2(8) . .
O7 Gd1 O9 C8 40.7(8) . .
O2 Gd1 O9 C8 -178.9(8) . .
O21 Gd1 O11 Gd2 -58.3(3) . 2
O1 Gd1 O11 Gd2 -120.3(3) . 2
O23 Gd1 O11 Gd2 30.0(2) . 2
O9 Gd1 O11 Gd2 -161.5(3) . 2
O6 Gd1 O11 Gd2 121.5(3) . 2
O7 Gd1 O11 Gd2 111.1(3) . 2
O2 Gd1 O11 Gd2 -17.6(4) . 2
O21 Gd1 O11 Gd2 179.5(2) . .
O1 Gd1 O11 Gd2 117.5(2) . .
O23 Gd1 O11 Gd2 -92.14(19) . .
O9 Gd1 O11 Gd2 76.4(2) . .
O6 Gd1 O11 Gd2 -0.6(3) . .
O7 Gd1 O11 Gd2 -11.01(16) . .
O2 Gd1 O11 Gd2 -139.7(2) . .
O16 Gd2 O11 Gd2 81.1(2) . 2
O7 Gd2 O11 Gd2 -126.4(2) . 2
O24 Gd2 O11 Gd2 136.7(2) . 2
O11 Gd2 O11 Gd2 28.3(2) 2 2
O14 Gd2 O11 Gd2 -50.6(3) . 2
O1A Gd2 O11 Gd2 -174.67(18) . 2
O20 Gd2 O11 Gd2 -43.53(14) . 2
O16 Gd2 O11 Gd1 -140.74(19) . .
O7 Gd2 O11 Gd1 11.72(17) . .
O24 Gd2 O11 Gd1 -85.1(2) . .
O11 Gd2 O11 Gd1 166.49(12) 2 .
O14 Gd2 O11 Gd1 87.6(3) . .
O1A Gd2 O11 Gd1 -36.5(3) . .
O20 Gd2 O11 Gd1 94.63(18) . .
Gd2 Gd2 O11 Gd1 138.2(3) 2 .
O23 P6 O10 Gd3 30.5(6) . .
O14 P6 O10 Gd3 -93.3(5) 2 .
C1 P6 O10 Gd3 150.3(5) . .
O3 Gd3 O10 P6 -31.9(7) . .
O17 Gd3 O10 P6 -121.7(5) . .
O22 Gd3 O10 P6 81.3(5) . .
O19 Gd3 O10 P6 163.8(5) . .
O21 Gd3 O10 P6 21.3(5) . .
O2 Gd3 O10 P6 -50.9(5) . .
O18 Gd3 O10 P6 154.5(4) . .
O2 Co4 O12 C22 -36.8(8) . .
O3 Co4 O12 C22 54.1(7) . .
N2 Co4 O12 C22 139.4(8) . .
N1 Co4 O12 C22 -120.6(8) . .
O16 Gd2 O14 P6 -82.7(4) . 2
O7 Gd2 O14 P6 130.3(4) . 2
O24 Gd2 O14 P6 -131.3(4) . 2
O11 Gd2 O14 P6 -7.1(4) 2 2
O1A Gd2 O14 P6 -158.6(4) . 2
O11 Gd2 O14 P6 62.2(5) . 2
O20 Gd2 O14 P6 55.7(3) . 2
Gd2 Gd2 O14 P6 31.9(4) 2 2
O16 Gd2 O1A C36 12.8(7) . .
O7 Gd2 O1A C36 -165.7(7) . .
O24 Gd2 O1A C36 -70.9(7) . .
O11 Gd2 O1A C36 11.6(9) 2 .
O14 Gd2 O1A C36 95.1(7) . .
O11 Gd2 O1A C36 -117.6(7) . .
O20 Gd2 O1A C36 148.9(6) . .
Gd2 Gd2 O1A C36 -131.7(7) 2 .
O7 Gd2 O16 P7 147.8(5) . 2
O24 Gd2 O16 P7 -137.4(6) . 2
O11 Gd2 O16 P7 -35.3(5) 2 2
O14 Gd2 O16 P7 65.3(6) . 2
O1A Gd2 O16 P7 145.2(6) . 2
O11 Gd2 O16 P7 -85.7(6) . 2
O20 Gd2 O16 P7 4.7(7) . 2
Gd2 Gd2 O16 P7 -43.4(6) 2 2
O10 Gd3 O17 C22 124.6(8) . .
O3 Gd3 O17 C22 -20.8(7) . .
O22 Gd3 O17 C22 -129.3(7) . .
O19 Gd3 O17 C22 -155.1(8) . .
O21 Gd3 O17 C22 32.3(9) . .
O2 Gd3 O17 C22 50.0(7) . .
O18 Gd3 O17 C22 -100.8(8) . .
O16 Gd2 O20 Gd2 -84.1(2) . 2
O7 Gd2 O20 Gd2 115.68(12) . 2
O24 Gd2 O20 Gd2 39.12(19) . 2
O11 Gd2 O20 Gd2 -40.63(13) 2 2
O14 Gd2 O20 Gd2 -145.80(12) . 2
O1A Gd2 O20 Gd2 160.07(19) . 2
O11 Gd2 O20 Gd2 38.79(12) . 2
O16 P7 O21 Gd1 21.8(7) 2 .
O22 P7 O21 Gd1 144.9(5) . .
C27 P7 O21 Gd1 -98.2(6) . .
O16 P7 O21 Gd3 -122.1(3) 2 .
O22 P7 O21 Gd3 1.0(3) . .
C27 P7 O21 Gd3 118.0(3) . .
O1 Gd1 O21 P7 144.6(6) . .
O23 Gd1 O21 P7 -76.1(5) . .
O11 Gd1 O21 P7 1.9(5) . .
O9 Gd1 O21 P7 71.8(6) . .
O6 Gd1 O21 P7 -177.8(4) . .
O7 Gd1 O21 P7 -16.9(8) . .
O2 Gd1 O21 P7 -151.9(6) . .
O1 Gd1 O21 Gd3 -74.0(2) . .
O23 Gd1 O21 Gd3 65.33(19) . .
O11 Gd1 O21 Gd3 143.3(2) . .
O9 Gd1 O21 Gd3 -146.82(19) . .
O6 Gd1 O21 Gd3 -36.4(5) . .
O7 Gd1 O21 Gd3 124.5(3) . .
O2 Gd1 O21 Gd3 -10.46(17) . .
O10 Gd3 O21 P7 89.0(2) . .
O3 Gd3 O21 P7 -118.3(3) . .
O17 Gd3 O21 P7 -172.2(3) . .
O22 Gd3 O21 P7 -0.7(2) . .
O19 Gd3 O21 P7 19.0(4) . .
O2 Gd3 O21 P7 169.8(3) . .
O18 Gd3 O21 P7 -52.5(3) . .
O10 Gd3 O21 Gd1 -70.0(2) . .
O3 Gd3 O21 Gd1 82.7(2) . .
O17 Gd3 O21 Gd1 28.8(4) . .
O22 Gd3 O21 Gd1 -159.7(3) . .
O19 Gd3 O21 Gd1 -140.1(3) . .
O2 Gd3 O21 Gd1 10.76(18) . .
O18 Gd3 O21 Gd1 148.4(2) . .
O16 P7 O22 Gd3 122.8(3) 2 .
O21 P7 O22 Gd3 -1.0(3) . .
C27 P7 O22 Gd3 -117.5(3) . .
O10 Gd3 O22 P7 -82.6(3) . .
O3 Gd3 O22 P7 65.0(3) . .
O17 Gd3 O22 P7 168.1(4) . .
O19 Gd3 O22 P7 -166.7(3) . .
O21 Gd3 O22 P7 0.7(2) . .
O2 Gd3 O22 P7 -11.0(4) . .
O18 Gd3 O22 P7 140.0(3) . .
O10 Gd3 O18 C35 17.2(8) . .
O3 Gd3 O18 C35 -159.1(7) . .
O17 Gd3 O18 C35 -76.5(7) . .
O22 Gd3 O18 C35 92.2(7) . .
O19 Gd3 O18 C35 5.6(6) . .
O21 Gd3 O18 C35 135.6(6) . .
O2 Gd3 O18 C35 -122.5(6) . .
O10 Gd3 O19 C35 -177.4(7) . .
O3 Gd3 O19 C35 13.8(8) . .
O17 Gd3 O19 C35 79.0(7) . .
O22 Gd3 O19 C35 -90.8(7) . .
O21 Gd3 O19 C35 -107.9(7) . .
O2 Gd3 O19 C35 119.5(7) . .
O18 Gd3 O19 C35 -5.6(7) . .
O10 P6 O23 Gd1 -39.8(5) . .
O14 P6 O23 Gd1 85.4(4) 2 .
C1 P6 O23 Gd1 -158.6(4) . .
O21 Gd1 O23 P6 -7.4(4) . .
O1 Gd1 O23 P6 64.7(5) . .
O11 Gd1 O23 P6 -85.6(4) . .
O9 Gd1 O23 P6 -106.5(4) . .
O6 Gd1 O23 P6 145.4(4) . .
O7 Gd1 O23 P6 -159.2(4) . .
O2 Gd1 O23 P6 64.9(4) . .
O10 P6 C1 C3 -177.4(5) . .
O23 P6 C1 C3 -54.9(6) . .
O14 P6 C1 C3 62.8(6) 2 .
O10 P6 C1 C2 61.9(6) . .
O23 P6 C1 C2 -175.6(5) . .
O14 P6 C1 C2 -57.8(6) 2 .
O10 P6 C1 C13 -57.2(6) . .
O23 P6 C1 C13 65.4(6) . .
O14 P6 C1 C13 -176.9(5) 2 .
O16 Gd2 O24 C8 -162.1(8) . .
O7 Gd2 O24 C8 -14.1(8) . .
O11 Gd2 O24 C8 122.4(8) 2 .
O14 Gd2 O24 C8 -113.7(8) . .
O1A Gd2 O24 C8 -86.1(8) . .
O11 Gd2 O24 C8 57.1(8) . .
O20 Gd2 O24 C8 56.8(9) . .
Gd2 Gd2 O24 C8 82.1(8) 2 .
Co4 O1 C4 C5 34.9(7) . .
Gd1 O1 C4 C5 -166.5(5) . .
C19 N2 C5 C4 -78.9(8) . .
Co4 N2 C5 C4 37.1(8) . .
O1 C4 C5 N2 -48.3(9) . .
Co4 O2 C6 C7 -20.8(7) . .
Gd3 O2 C6 C7 -135.0(5) . .
Gd1 O2 C6 C7 94.8(6) . .
C20 N1 C7 C6 160.5(7) . .
Co4 N1 C7 C6 31.4(7) . .
O2 C6 C7 N1 -7.9(9) . .
Gd1 O9 C8 O24 1.5(14) . .
Gd1 O9 C8 C9 171.5(7) . .
Gd2 O24 C8 O9 -20.7(14) . .
Gd2 O24 C8 C9 168.8(6) . .
O9 C8 C9 C12 -3.8(14) . .
O24 C8 C9 C12 167.0(9) . .
O9 C8 C9 C11 116.8(10) . .
O24 C8 C9 C11 -72.4(11) . .
O9 C8 C9 C10 -127.0(10) . .
O24 C8 C9 C10 43.8(13) . .
Co4 O3 C18 C19 39.7(10) . .
Gd3 O3 C18 C19 168.4(7) . .
O3 C18 C19 N2 -32.2(13) . .
C5 N2 C19 C18 123.0(9) . .
Co4 N2 C19 C18 9.8(11) . .
C7 N1 C20 C21 61.1(12) . .
Co4 N1 C20 C21 -176.6(9) . .
N1 C20 C21 O25 71.2(15) . .
Gd3 O17 C22 O12 -11.4(14) . .
Gd3 O17 C22 C23 168.4(6) . .
Co4 O12 C22 O17 -4.4(14) . .
Co4 O12 C22 C23 175.8(6) . .
O17 C22 C23 C25 28.2(14) . .
O12 C22 C23 C25 -152.0(10) . .
O17 C22 C23 C24 153.6(10) . .
O12 C22 C23 C24 -26.6(14) . .
O17 C22 C23 C26 -90.8(11) . .
O12 C22 C23 C26 89.1(10) . .
O16 P7 C27 C30 -61.8(6) 2 .
O22 P7 C27 C30 175.8(5) . .
O21 P7 C27 C30 61.6(6) . .
O16 P7 C27 C28 178.2(6) 2 .
O22 P7 C27 C28 55.8(7) . .
O21 P7 C27 C28 -58.4(7) . .
O16 P7 C27 C29 55.8(7) 2 .
O22 P7 C27 C29 -66.6(7) . .
O21 P7 C27 C29 179.2(6) . .
Gd3 O18 C35 O19 -10.0(11) . .
Gd3 O18 C35 C31 163.0(11) . .
Gd3 O19 C35 O18 10.0(12) . .
Gd3 O19 C35 C31 -163.3(10) . .
O18 C35 C31 C32 109.8(13) . .
O19 C35 C31 C32 -77.1(16) . .
O18 C35 C31 C33 -13.0(19) . .
O19 C35 C31 C33 160.1(13) . .
O18 C35 C31 C34 -131.7(14) . .
O19 C35 C31 C34 41.4(17) . .
Gd2 O1A C36 C37 -105.3(8) . .
O1A C36 C37 N1A 56.0(10) . .
C36 C37 N1A C101 -168.7(10) . .
C37 N1A C101 C102 -64.9(14) . .
N1A C101 C102 O103 81.1(17) . .
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 0.250 0.750 0.000 370 47 ' '
2 0.750 0.250 0.000 370 47 ' '
3 0.250 0.250 0.500 370 47 ' '
4 0.750 0.750 0.500 370 47 ' '
