#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117277.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_4117277
loop_
_publ_author_name
'Yan-Zhen Zheng'
'Marco Evangelisti'
'Floriana Tuna'
'Richard E. P. Winpenny'
_publ_section_title
;
 Co-Ln Mixed-Metal Phosphonate Grids and Cages as Molecular Magnetic
 Refrigerants
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1057
_journal_page_last               1065
_journal_paper_doi               10.1021/ja208367k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C111 H220.5 Co6 Gd8 N3.5 O60 P6'
_chemical_formula_weight         4361.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 96.906(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5349(18)
_cell_length_b                   23.424(3)
_cell_length_c                   22.442(3)
_cell_measurement_temperature    100(2)
_cell_volume                     8629.0(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61193
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.717
_exptl_absorpt_correction_T_max  0.5707
_exptl_absorpt_correction_T_min  0.1484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       prism
_exptl_crystal_F_000             4310
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.010
_refine_diff_density_min         -2.068
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1255
_refine_ls_number_reflns         15587
_refine_ls_number_restraints     1960
_refine_ls_restrained_S_all      1.291
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0792
_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)+(0.0903P)²+123.6729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2270
_reflns_number_gt                11147
_reflns_number_total             15587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_010.cif
_cod_data_source_block           cogdm
_cod_original_cell_volume        8629.0(17)
_cod_original_formula_sum        'C111 H220.50 Co6 Gd8 N3.50 O60 P6'
_cod_database_code               4117277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.18596(4) 0.33459(4) 0.39161(3) 0.0488(2) Uani 1 1 d U . .
Gd2 Gd 0.14502(4) 0.33278(3) 0.13288(3) 0.0478(2) Uani 1 1 d U . .
Gd3 Gd 0.48287(5) 0.33349(5) 0.22940(4) 0.0699(3) Uani 1 1 d U . .
Co1 Co 0.31359(15) 0.2500 0.18107(12) 0.0471(7) Uani 1 2 d SU . .
Co2 Co 0.2118(2) 0.54774(13) 0.19814(13) 0.0835(8) Uani 1 1 d U . .
Co3 Co 0.16713(14) 0.2500 0.26207(11) 0.0386(6) Uani 1 2 d SU . .
Co4 Co 0.2098(4) 0.4857(3) 0.3255(3) 0.0510(13) Uani 0.508(4) 1 d PU . 1
Gd4 Gd 0.37982(17) 0.48495(13) 0.25355(13) 0.0549(7) Uani 0.508(4) 1 d PU . 1
O1 O 0.4188(13) 0.3907(10) 0.2974(9) 0.060(2) Uani 0.508(4) 1 d PU . 1
O2 O 0.3361(12) 0.4553(9) 0.3456(9) 0.054(2) Uani 0.508(4) 1 d PU . 1
O3 O 0.3158(12) 0.3495(11) 0.3591(9) 0.053(3) Uani 0.508(4) 1 d PU . 1
O17 O 0.1092(18) 0.5375(14) 0.3084(16) 0.091(4) Uani 0.508(4) 1 d PU . 1
O18 O 0.114(2) 0.5889(14) 0.2253(17) 0.100(4) Uani 0.508(4) 1 d PU . 1
C13 C 0.086(2) 0.5812(16) 0.2723(19) 0.099(4) Uani 0.508(4) 1 d PDU . 1
C14 C 0.0211(18) 0.6151(12) 0.2998(13) 0.108(5) Uani 0.508(4) 1 d PDU . 1
C15 C 0.039(3) 0.6775(11) 0.290(2) 0.109(7) Uani 0.508(4) 1 d PDU . 1
H15A H -0.0039 0.7010 0.3041 0.164 Uiso 0.508(4) 1 calc PR . 1
H15B H 0.0417 0.6845 0.2475 0.164 Uiso 0.508(4) 1 calc PR . 1
H15C H 0.0916 0.6874 0.3131 0.164 Uiso 0.508(4) 1 calc PR . 1
C16 C 0.030(3) 0.600(2) 0.3657(13) 0.125(8) Uani 0.508(4) 1 d PDU . 1
H16A H -0.0121 0.6195 0.3852 0.188 Uiso 0.508(4) 1 calc PR . 1
H16B H 0.0839 0.6114 0.3846 0.188 Uiso 0.508(4) 1 calc PR . 1
H16C H 0.0237 0.5584 0.3700 0.188 Uiso 0.508(4) 1 calc PR . 1
C17 C -0.0601(18) 0.5973(18) 0.267(2) 0.129(10) Uani 0.508(4) 1 d PDU . 1
H17A H -0.1036 0.6196 0.2824 0.194 Uiso 0.508(4) 1 calc PR . 1
H17B H -0.0690 0.5566 0.2744 0.194 Uiso 0.508(4) 1 calc PR . 1
H17C H -0.0606 0.6041 0.2243 0.194 Uiso 0.508(4) 1 calc PR . 1
O27 O 0.4194(16) 0.5709(11) 0.3090(12) 0.082(3) Uani 0.508(4) 1 d PU . 1
O28 O 0.2862(17) 0.5621(11) 0.2966(12) 0.074(3) Uani 0.508(4) 1 d PU . 1
C50 C 0.350(3) 0.584(2) 0.321(2) 0.080(3) Uani 0.508(4) 1 d PDU . 1
C51 C 0.3447(15) 0.6338(15) 0.3676(15) 0.085(4) Uani 0.508(4) 1 d PDU . 1
C52 C 0.271(2) 0.6669(16) 0.351(2) 0.115(9) Uani 0.508(4) 1 d PDU . 1
H52A H 0.2692 0.6987 0.3795 0.172 Uiso 0.508(4) 1 calc PR . 1
H52B H 0.2233 0.6424 0.3529 0.172 Uiso 0.508(4) 1 calc PR . 1
H52C H 0.2711 0.6819 0.3105 0.172 Uiso 0.508(4) 1 calc PR . 1
C53 C 0.415(2) 0.6710(15) 0.3688(18) 0.092(7) Uani 0.508(4) 1 d PDU . 1
H53A H 0.4103 0.7023 0.3972 0.138 Uiso 0.508(4) 1 calc PR . 1
H53B H 0.4177 0.6867 0.3286 0.138 Uiso 0.508(4) 1 calc PR . 1
H53C H 0.4647 0.6491 0.3814 0.138 Uiso 0.508(4) 1 calc PR . 1
C54 C 0.343(2) 0.6099(17) 0.4273(14) 0.094(6) Uani 0.508(4) 1 d PDU . 1
H54A H 0.3399 0.6409 0.4563 0.141 Uiso 0.508(4) 1 calc PR . 1
H54B H 0.3918 0.5872 0.4385 0.141 Uiso 0.508(4) 1 calc PR . 1
H54C H 0.2944 0.5855 0.4272 0.141 Uiso 0.508(4) 1 calc PR . 1
O19 O 0.269(2) 0.6167(14) 0.1708(14) 0.098(4) Uani 0.508(4) 1 d PU . 1
O20 O 0.353(2) 0.5454(16) 0.1732(15) 0.096(4) Uani 0.508(4) 1 d PU . 1
C18 C 0.333(3) 0.5981(17) 0.1632(17) 0.099(4) Uani 0.508(4) 1 d PDU . 1
C19 C 0.393(2) 0.6367(12) 0.1367(12) 0.107(5) Uani 0.508(4) 1 d PDU . 1
C20 C 0.464(2) 0.601(2) 0.1199(18) 0.117(7) Uani 0.508(4) 1 d PDU . 1
H20A H 0.5036 0.6264 0.1033 0.176 Uiso 0.508(4) 1 calc PR . 1
H20B H 0.4443 0.5728 0.0897 0.176 Uiso 0.508(4) 1 calc PR . 1
H20C H 0.4911 0.5820 0.1557 0.176 Uiso 0.508(4) 1 calc PR . 1
C21 C 0.351(3) 0.6663(15) 0.0809(15) 0.116(7) Uani 0.508(4) 1 d PDU . 1
H21A H 0.3899 0.6911 0.0637 0.173 Uiso 0.508(4) 1 calc PR . 1
H21B H 0.3055 0.6893 0.0919 0.173 Uiso 0.508(4) 1 calc PR . 1
H21C H 0.3302 0.6375 0.0513 0.173 Uiso 0.508(4) 1 calc PR . 1
C22 C 0.425(3) 0.6816(16) 0.1830(17) 0.117(8) Uani 0.508(4) 1 d PDU . 1
H22A H 0.4643 0.7063 0.1662 0.176 Uiso 0.508(4) 1 calc PR . 1
H22B H 0.4515 0.6626 0.2191 0.176 Uiso 0.508(4) 1 calc PR . 1
H22C H 0.3793 0.7047 0.1935 0.176 Uiso 0.508(4) 1 calc PR . 1
Gd4' Gd 0.24782(15) 0.47945(9) 0.33208(9) 0.0462(6) Uani 0.492(4) 1 d PU . 2
Co4' Co 0.3882(6) 0.4801(5) 0.2315(3) 0.0628(18) Uani 0.492(4) 1 d PU . 2
O1' O 0.4086(13) 0.3429(11) 0.3101(10) 0.061(3) Uani 0.492(4) 1 d PU . 2
O2' O 0.3848(12) 0.4497(10) 0.3225(9) 0.054(2) Uani 0.492(4) 1 d PU . 2
O3' O 0.2958(13) 0.3838(11) 0.3653(10) 0.055(2) Uani 0.492(4) 1 d PU . 2
O17' O 0.1435(18) 0.5417(15) 0.2996(17) 0.090(3) Uani 0.492(4) 1 d PU . 2
O18' O 0.159(2) 0.6089(15) 0.2340(17) 0.098(4) Uani 0.492(4) 1 d PU . 2
C13' C 0.127(2) 0.5848(17) 0.278(2) 0.096(4) Uani 0.492(4) 1 d PDU . 2
C14' C 0.0726(18) 0.6298(14) 0.3026(13) 0.105(5) Uani 0.492(4) 1 d PDU . 2
C15' C 0.127(3) 0.6724(18) 0.348(2) 0.123(10) Uani 0.492(4) 1 d PDU . 2
H15D H 0.1590 0.6978 0.3256 0.185 Uiso 0.492(4) 1 calc PR . 2
H15E H 0.1640 0.6498 0.3767 0.185 Uiso 0.492(4) 1 calc PR . 2
H15F H 0.0912 0.6952 0.3707 0.185 Uiso 0.492(4) 1 calc PR . 2
C16' C 0.026(3) 0.6674(18) 0.248(2) 0.114(9) Uani 0.492(4) 1 d PDU . 2
H16D H 0.0668 0.6891 0.2283 0.171 Uiso 0.492(4) 1 calc PR . 2
H16E H -0.0118 0.6939 0.2633 0.171 Uiso 0.492(4) 1 calc PR . 2
H16F H -0.0034 0.6419 0.2181 0.171 Uiso 0.492(4) 1 calc PR . 2
C17' C 0.004(3) 0.600(2) 0.338(2) 0.115(7) Uani 0.492(4) 1 d PDU . 2
H17D H 0.0303 0.5748 0.3699 0.173 Uiso 0.492(4) 1 calc PR . 2
H17E H -0.0328 0.5767 0.3100 0.173 Uiso 0.492(4) 1 calc PR . 2
H17F H -0.0278 0.6290 0.3561 0.173 Uiso 0.492(4) 1 calc PR . 2
O27' O 0.3274(18) 0.5580(12) 0.2832(13) 0.076(3) Uani 0.492(4) 1 d PU . 2
O29' O 0.3139(17) 0.5604(11) 0.3806(12) 0.081(3) Uani 0.492(4) 1 d PU . 2
C50' C 0.342(3) 0.582(2) 0.3357(18) 0.081(3) Uani 0.492(4) 1 d PDU . 2
C51' C 0.404(2) 0.6293(14) 0.3451(11) 0.085(4) Uani 0.492(4) 1 d PDU . 2
C52' C 0.390(3) 0.6611(16) 0.4006(17) 0.094(6) Uani 0.492(4) 1 d PDU . 2
H52D H 0.3943 0.6347 0.4347 0.141 Uiso 0.492(4) 1 calc PR . 2
H52E H 0.3360 0.6786 0.3954 0.141 Uiso 0.492(4) 1 calc PR . 2
H52F H 0.4316 0.6910 0.4082 0.141 Uiso 0.492(4) 1 calc PR . 2
C53' C 0.487(2) 0.6035(18) 0.3520(18) 0.098(7) Uani 0.492(4) 1 d PDU . 2
H53D H 0.4932 0.5803 0.3166 0.147 Uiso 0.492(4) 1 calc PR . 2
H53E H 0.4934 0.5793 0.3879 0.147 Uiso 0.492(4) 1 calc PR . 2
H53F H 0.5275 0.6339 0.3560 0.147 Uiso 0.492(4) 1 calc PR . 2
C54' C 0.393(3) 0.6679(16) 0.2921(18) 0.115(9) Uani 0.492(4) 1 d PDU . 2
H54D H 0.4018 0.6465 0.2560 0.172 Uiso 0.492(4) 1 calc PR . 2
H54E H 0.4318 0.6994 0.2981 0.172 Uiso 0.492(4) 1 calc PR . 2
H54F H 0.3371 0.6833 0.2873 0.172 Uiso 0.492(4) 1 calc PR . 2
O19' O 0.278(2) 0.5887(15) 0.1441(15) 0.101(4) Uani 0.492(4) 1 d PU . 2
O20' O 0.385(2) 0.5353(17) 0.1617(15) 0.096(4) Uani 0.492(4) 1 d PU . 2
C18' C 0.357(3) 0.5727(17) 0.1386(16) 0.101(4) Uani 0.492(4) 1 d PDU . 2
C19' C 0.3998(18) 0.6128(13) 0.0990(13) 0.108(5) Uani 0.492(4) 1 d PDU . 2
C20' C 0.4882(19) 0.594(2) 0.100(2) 0.116(8) Uani 0.492(4) 1 d PDU . 2
H20D H 0.5157 0.6194 0.0740 0.174 Uiso 0.492(4) 1 calc PR . 2
H20E H 0.4904 0.5549 0.0862 0.174 Uiso 0.492(4) 1 calc PR . 2
H20F H 0.5156 0.5971 0.1414 0.174 Uiso 0.492(4) 1 calc PR . 2
C21' C 0.358(3) 0.6102(19) 0.0352(13) 0.112(8) Uani 0.492(4) 1 d PDU . 2
H21D H 0.3871 0.6344 0.0093 0.169 Uiso 0.492(4) 1 calc PR . 2
H21E H 0.3016 0.6238 0.0342 0.169 Uiso 0.492(4) 1 calc PR . 2
H21F H 0.3576 0.5707 0.0208 0.169 Uiso 0.492(4) 1 calc PR . 2
C22' C 0.396(3) 0.6733(13) 0.123(2) 0.116(7) Uani 0.492(4) 1 d PDU . 2
H22D H 0.4249 0.6991 0.0983 0.174 Uiso 0.492(4) 1 calc PR . 2
H22E H 0.4224 0.6745 0.1646 0.174 Uiso 0.492(4) 1 calc PR . 2
H22F H 0.3393 0.6852 0.1216 0.174 Uiso 0.492(4) 1 calc PR . 2
P1 P 0.0875(2) 0.37709(19) 0.27447(18) 0.0494(9) Uani 1 1 d U . .
P2 P 0.3799(2) 0.3935(2) 0.35213(18) 0.0541(9) Uani 1 1 d U . .
P3 P 0.3513(3) 0.3781(2) 0.1308(2) 0.0664(11) Uani 1 1 d U . .
O4 O 0.1016(5) 0.3158(5) 0.2984(4) 0.0479(17) Uani 1 1 d U . .
O5 O 0.1065(5) 0.3867(5) 0.2110(4) 0.0508(19) Uani 1 1 d U . .
O6 O 0.1416(6) 0.4138(5) 0.3209(5) 0.0549(17) Uani 1 1 d U . .
O7 O 0.2596(7) 0.3865(5) 0.1243(5) 0.064(2) Uani 1 1 d U . .
O8 O 0.3806(6) 0.3166(6) 0.1452(5) 0.064(2) Uani 1 1 d U . .
O9 O 0.3970(7) 0.4132(6) 0.1816(5) 0.0705(19) Uani 1 1 d U . .
O10 O 0.4112(8) 0.2500 0.2495(7) 0.062(3) Uani 1 2 d SU . .
H10D H 0.3932 0.2500 0.2905 0.074 Uiso 1 2 calc SR . .
O11 O 0.0966(7) 0.2500 0.1783(6) 0.046(2) Uani 1 2 d SU . .
H11D H 0.0365 0.2500 0.1804 0.055 Uiso 1 2 calc SR . .
O12 O 0.2392(5) 0.3065(4) 0.2197(4) 0.0408(17) Uani 1 1 d U . .
H12D H 0.2662 0.3382 0.2444 0.049 Uiso 1 1 calc R . .
O13 O 0.2196(8) 0.2500 0.1105(6) 0.052(2) Uani 1 2 d SU . .
H13A H 0.2380 0.2500 0.0697 0.062 Uiso 1 2 calc SR . .
O14 O 0.2321(8) 0.2500 0.3494(6) 0.049(2) Uani 1 2 d SU . .
H14A H 0.2924 0.2500 0.3486 0.059 Uiso 1 2 calc SR . .
O15 O 0.2097(16) 0.4137(12) 0.4464(10) 0.090(4) Uani 0.59(2) 1 d PU . 1
O15' O 0.141(2) 0.4046(17) 0.4617(13) 0.090(4) Uani 0.41(2) 1 d PU . 2
O16 O 0.2061(8) 0.4923(7) 0.4183(6) 0.090(3) Uani 1 1 d U . .
O21 O 0.5135(8) 0.4936(6) 0.2491(7) 0.087(3) Uani 1 1 d U . .
O22 O 0.5623(9) 0.4101(8) 0.2443(10) 0.133(4) Uani 1 1 d U . .
O23 O 0.5797(7) 0.2982(9) 0.3031(6) 0.106(4) Uani 1 1 d U . .
O24 O 0.5449(15) 0.2704(12) 0.1772(11) 0.086(4) Uani 0.50(2) 1 d PU . 1
O24' O 0.5876(19) 0.3136(13) 0.1675(14) 0.092(5) Uiso 0.50(2) 1 d PU . 2
O25 O 0.2595(7) 0.2974(7) 0.4777(5) 0.077(3) Uani 1 1 d U . .
O26 O 0.0756(13) 0.3144(13) 0.4425(10) 0.077(4) Uani 0.50 1 d PU . 1
O26' O 0.0986(10) 0.2500 0.4205(8) 0.080(3) Uani 1 2 d SU . 2
O30 O 0.0568(15) 0.4109(11) 0.0878(11) 0.077(4) Uani 0.515(9) 1 d PU A 1
O31 O 0.005(2) 0.3298(14) 0.1056(16) 0.076(4) Uani 0.515(9) 1 d PU A 1
C69 C -0.007(2) 0.3807(15) 0.0837(14) 0.083(4) Uani 0.515(9) 1 d PDU A 1
C70 C -0.091(2) 0.4045(10) 0.0487(12) 0.095(6) Uani 0.515(9) 1 d PDU A 1
C71 C -0.1528(18) 0.3795(17) 0.0756(17) 0.103(9) Uani 0.515(9) 1 d PDU A 1
H71A H -0.2054 0.3932 0.0561 0.155 Uiso 0.515(9) 1 calc PR A 1
H71B H -0.1470 0.3897 0.1182 0.155 Uiso 0.515(9) 1 calc PR A 1
H71C H -0.1499 0.3379 0.0715 0.155 Uiso 0.515(9) 1 calc PR A 1
C72 C -0.088(2) 0.4634(14) 0.0554(17) 0.107(9) Uani 0.515(9) 1 d PDU A 1
H72A H -0.1392 0.4798 0.0358 0.160 Uiso 0.515(9) 1 calc PR A 1
H72B H -0.0423 0.4788 0.0369 0.160 Uiso 0.515(9) 1 calc PR A 1
H72C H -0.0821 0.4730 0.0982 0.160 Uiso 0.515(9) 1 calc PR A 1
C73 C -0.091(2) 0.3879(17) -0.0108(14) 0.111(9) Uani 0.515(9) 1 d PDU A 1
H73A H -0.1418 0.4008 -0.0341 0.167 Uiso 0.515(9) 1 calc PR A 1
H73B H -0.0877 0.3462 -0.0129 0.167 Uiso 0.515(9) 1 calc PR A 1
H73C H -0.0445 0.4049 -0.0272 0.167 Uiso 0.515(9) 1 calc PR A 1
N3S N 0.130(2) 0.3366(12) 0.0118(11) 0.087(4) Uani 0.515(9) 1 d PDU . 1
C5S C 0.1371(18) 0.3030(12) -0.0131(11) 0.095(5) Uani 0.515(9) 1 d PDU . 1
C6S C 0.1525(18) 0.2381(12) -0.0479(11) 0.17(3) Uani 0.515(9) 1 d PRDU . 1
H6SA H 0.1540 0.2542 -0.0895 0.251 Uiso 0.515(9) 1 d PRD A 1
H6SB H 0.2037 0.2314 -0.0317 0.251 Uiso 0.515(9) 1 d PRD A 1
H6SC H 0.1095 0.2210 -0.0442 0.251 Uiso 0.515(9) 1 d PRD A 1
O30' O 0.1083(17) 0.4131(11) 0.0585(8) 0.077(4) Uani 0.485(9) 1 d PDU A 2
O31' O 0.137(2) 0.3284(9) 0.0281(10) 0.080(4) Uani 0.485(9) 1 d PDU A 2
C69' C 0.122(2) 0.3803(9) 0.0165(10) 0.084(4) Uani 0.485(9) 1 d PDU A 2
C70' C 0.1035(15) 0.4001(9) -0.0484(10) 0.094(6) Uani 0.485(9) 1 d PDU A 2
C71' C 0.099(3) 0.4659(9) -0.0510(14) 0.107(9) Uani 0.485(9) 1 d PDU A 2
H71D H 0.1512 0.4819 -0.0328 0.161 Uiso 0.485(9) 1 calc PR A 2
H71E H 0.0553 0.4793 -0.0288 0.161 Uiso 0.485(9) 1 calc PR A 2
H71F H 0.0886 0.4782 -0.0929 0.161 Uiso 0.485(9) 1 calc PR A 2
C72' C 0.170(2) 0.3805(16) -0.0858(13) 0.102(9) Uani 0.485(9) 1 d PDU A 2
H72D H 0.2228 0.3946 -0.0674 0.153 Uiso 0.485(9) 1 calc PR A 2
H72E H 0.1582 0.3957 -0.1266 0.153 Uiso 0.485(9) 1 calc PR A 2
H72F H 0.1707 0.3387 -0.0872 0.153 Uiso 0.485(9) 1 calc PR A 2
C73' C 0.0210(18) 0.3769(16) -0.0769(16) 0.107(10) Uani 0.485(9) 1 d PDU A 2
H73D H -0.0217 0.3882 -0.0526 0.161 Uiso 0.485(9) 1 calc PR A 2
H73E H 0.0235 0.3351 -0.0790 0.161 Uiso 0.485(9) 1 calc PR A 2
H73F H 0.0085 0.3924 -0.1175 0.161 Uiso 0.485(9) 1 calc PR A 2
N3S' N -0.008(3) 0.3282(15) 0.093(2) 0.081(4) Uani 0.485(9) 1 d PDU . 2
C5S' C -0.051(2) 0.2995(14) 0.0639(18) 0.089(5) Uani 0.485(9) 1 d PDU . 2
C6S' C -0.080(2) 0.2394(13) 0.0440(16) 0.096(7) Uani 0.485(9) 1 d PDU . 2
H6SE H -0.1101 0.2211 0.0718 0.116 Uiso 0.485(9) 1 d PR A 2
H6SF H -0.0413 0.2136 0.0304 0.116 Uiso 0.485(9) 1 d PR A 2
H6SD H -0.1178 0.2533 0.0098 0.145 Uiso 0.485(9) 1 d PR A 2
O33 O 0.2487(7) 0.4729(5) 0.2323(5) 0.0636(17) Uani 1 1 d U . .
H3D H 0.2293 0.4378 0.2096 0.076 Uiso 1 1 calc R B 1
O1W O 0.167(2) 0.5114(15) 0.1170(14) 0.107(8) Uani 0.508(4) 1 d PU . 1
H1WA H 0.1551 0.4761 0.1142 0.128 Uiso 0.508(4) 1 d PR . 1
H1WB H 0.1603 0.5326 0.0860 0.128 Uiso 0.508(4) 1 d PR . 1
O1W' O 0.113(2) 0.5144(17) 0.1403(16) 0.118(9) Uani 0.492(4) 1 d PU . 2
H1WC H 0.0879 0.4852 0.1513 0.141 Uiso 0.492(4) 1 d PR . 2
H1WD H 0.0994 0.5286 0.1057 0.141 Uiso 0.492(4) 1 d PR . 2
C1 C 0.4525(10) 0.3930(9) 0.4190(7) 0.067(3) Uani 1 1 d U . .
C2 C 0.5308(11) 0.4234(12) 0.4065(9) 0.099(6) Uani 1 1 d U . .
H2A H 0.5700 0.4232 0.4429 0.149 Uiso 1 1 calc R . .
H2B H 0.5183 0.4629 0.3943 0.149 Uiso 1 1 calc R . .
H2C H 0.5543 0.4034 0.3742 0.149 Uiso 1 1 calc R . .
C3 C 0.4718(12) 0.3331(9) 0.4366(9) 0.081(5) Uani 1 1 d U . .
H3A H 0.5116 0.3326 0.4727 0.121 Uiso 1 1 calc R . .
H3B H 0.4947 0.3135 0.4038 0.121 Uiso 1 1 calc R . .
H3C H 0.4220 0.3136 0.4449 0.121 Uiso 1 1 calc R . .
C4 C 0.4155(11) 0.4256(9) 0.4703(8) 0.078(5) Uani 1 1 d U . .
H4A H 0.4550 0.4258 0.5066 0.117 Uiso 1 1 calc R . .
H4B H 0.3656 0.4063 0.4789 0.117 Uiso 1 1 calc R . .
H4C H 0.4028 0.4649 0.4576 0.117 Uiso 1 1 calc R . .
C5 C -0.0185(9) 0.3944(8) 0.2763(8) 0.065(4) Uani 1 1 d U . .
C6 C -0.0390(11) 0.4497(9) 0.2386(10) 0.082(5) Uani 1 1 d U . .
H6A H -0.0964 0.4596 0.2396 0.123 Uiso 1 1 calc R . .
H6B H -0.0289 0.4430 0.1971 0.123 Uiso 1 1 calc R . .
H6C H -0.0045 0.4811 0.2557 0.123 Uiso 1 1 calc R . .
C7 C -0.0728(11) 0.3460(10) 0.2483(10) 0.086(5) Uani 1 1 d U . .
H7A H -0.1301 0.3558 0.2497 0.129 Uiso 1 1 calc R . .
H7B H -0.0599 0.3106 0.2709 0.129 Uiso 1 1 calc R . .
H7C H -0.0629 0.3404 0.2065 0.129 Uiso 1 1 calc R . .
C8 C -0.0360(10) 0.4045(10) 0.3415(8) 0.078(5) Uani 1 1 d U . .
H8A H -0.0936 0.4141 0.3418 0.118 Uiso 1 1 calc R . .
H8B H -0.0022 0.4361 0.3590 0.118 Uiso 1 1 calc R . .
H8C H -0.0231 0.3699 0.3652 0.118 Uiso 1 1 calc R . .
C9 C 0.3854(14) 0.3973(11) 0.0595(9) 0.094(5) Uani 1 1 d U . .
C10 C 0.4797(13) 0.4076(12) 0.0692(9) 0.106(6) Uani 1 1 d U . .
H10A H 0.4984 0.4190 0.0311 0.159 Uiso 1 1 calc R . .
H10B H 0.5074 0.3724 0.0837 0.159 Uiso 1 1 calc R . .
H10C H 0.4922 0.4380 0.0989 0.159 Uiso 1 1 calc R . .
C11 C 0.3645(15) 0.3499(11) 0.0143(9) 0.105(6) Uani 1 1 d U . .
H11A H 0.3831 0.3604 -0.0240 0.158 Uiso 1 1 calc R . .
H11B H 0.3054 0.3440 0.0087 0.158 Uiso 1 1 calc R . .
H11C H 0.3916 0.3145 0.0292 0.158 Uiso 1 1 calc R . .
C12 C 0.3435(15) 0.4526(12) 0.0359(9) 0.107(6) Uani 1 1 d U . .
H12A H 0.3631 0.4634 -0.0020 0.160 Uiso 1 1 calc R . .
H12B H 0.3561 0.4832 0.0655 0.160 Uiso 1 1 calc R . .
H12C H 0.2844 0.4467 0.0293 0.160 Uiso 1 1 calc R . .
C23 C 0.5744(13) 0.4625(13) 0.2421(14) 0.114(4) Uani 1 1 d U . .
C24 C 0.6570(14) 0.4881(14) 0.2423(16) 0.125(5) Uani 1 1 d U . .
C25 C 0.7175(14) 0.4462(15) 0.2832(15) 0.143(8) Uani 1 1 d U . .
H25A H 0.7133 0.4075 0.2664 0.215 Uiso 1 1 calc R . .
H25B H 0.7024 0.4456 0.3242 0.215 Uiso 1 1 calc R . .
H25C H 0.7736 0.4599 0.2841 0.215 Uiso 1 1 calc R . .
C26 C 0.6732(19) 0.4800(17) 0.1820(16) 0.161(8) Uani 1 1 d U . .
H26A H 0.6372 0.5045 0.1552 0.241 Uiso 1 1 calc R . .
H26B H 0.6635 0.4400 0.1705 0.241 Uiso 1 1 calc R . .
H26C H 0.7301 0.4898 0.1786 0.241 Uiso 1 1 calc R . .
C27 C 0.6597(15) 0.5461(13) 0.2695(15) 0.141(8) Uani 1 1 d U . .
H27A H 0.6224 0.5715 0.2446 0.212 Uiso 1 1 calc R . .
H27B H 0.7152 0.5613 0.2718 0.212 Uiso 1 1 calc R . .
H27C H 0.6431 0.5439 0.3099 0.212 Uiso 1 1 calc R . .
C28 C 0.1900(15) 0.4566(12) 0.4602(9) 0.095(3) Uani 1 1 d U . .
C29 C 0.1735(18) 0.4867(12) 0.5172(10) 0.109(5) Uani 1 1 d U . .
C30 C 0.135(2) 0.4524(15) 0.5641(13) 0.154(8) Uani 1 1 d U . .
H30A H 0.0763 0.4477 0.5511 0.231 Uiso 1 1 calc R . .
H30B H 0.1421 0.4727 0.6026 0.231 Uiso 1 1 calc R . .
H30C H 0.1605 0.4147 0.5688 0.231 Uiso 1 1 calc R . .
C31 C 0.261(2) 0.4963(16) 0.5479(14) 0.159(8) Uani 1 1 d U . .
H31A H 0.2586 0.5120 0.5882 0.238 Uiso 1 1 calc R . .
H31B H 0.2890 0.5231 0.5241 0.238 Uiso 1 1 calc R . .
H31C H 0.2900 0.4598 0.5510 0.238 Uiso 1 1 calc R . .
C32 C 0.154(2) 0.5443(13) 0.5149(13) 0.153(8) Uani 1 1 d U . .
H32A H 0.1014 0.5496 0.4901 0.230 Uiso 1 1 calc R . .
H32B H 0.1961 0.5655 0.4973 0.230 Uiso 1 1 calc R . .
H32C H 0.1500 0.5584 0.5555 0.230 Uiso 1 1 calc R . .
C33 C 0.2718(14) 0.2500 0.5029(11) 0.079(4) Uani 1 2 d SU . .
C34 C 0.3105(16) 0.2500 0.5711(11) 0.091(5) Uani 1 2 d SU . .
C35 C 0.3960(17) 0.2500 0.5735(12) 0.107(8) Uani 1 2 d SU . .
H35A H 0.4204 0.2500 0.6156 0.160 Uiso 1 2 calc SR . .
H35B H 0.4135 0.2842 0.5534 0.160 Uiso 0.50 1 calc PR . .
H35C H 0.4135 0.2158 0.5534 0.160 Uiso 0.50 1 calc PR . .
C36 C 0.290(2) 0.3063(16) 0.5994(11) 0.153(9) Uani 1 1 d U . .
H36A H 0.3130 0.3068 0.6417 0.229 Uiso 1 1 calc R . .
H36B H 0.2304 0.3104 0.5967 0.229 Uiso 1 1 calc R . .
H36C H 0.3124 0.3379 0.5781 0.229 Uiso 1 1 calc R . .
C37 C 0.0561(15) 0.2500 0.4475(12) 0.082(4) Uani 1 2 d SU . .
C38 C -0.0043(16) 0.2500 0.4886(13) 0.082(5) Uani 1 2 d SU . .
C39 C -0.0629(15) 0.3029(12) 0.4791(13) 0.122(7) Uani 1 1 d U . .
H39A H -0.0912 0.3024 0.4382 0.182 Uiso 1 1 calc R . .
H39B H -0.0311 0.3382 0.4854 0.182 Uiso 1 1 calc R . .
H39C H -0.1030 0.3012 0.5079 0.182 Uiso 1 1 calc R . .
C40 C 0.0388(18) 0.2500 0.5486(13) 0.098(7) Uani 1 2 d SU . .
H40A H 0.0736 0.2161 0.5541 0.148 Uiso 0.50 1 calc PR . .
H40B H -0.0006 0.2495 0.5779 0.148 Uiso 1 2 calc SR . .
H40C H 0.0726 0.2844 0.5544 0.148 Uiso 0.50 1 calc PR . .
C41 C 0.595(2) 0.2500 0.1600(16) 0.102(4) Uani 1 2 d SU . .
C42 C 0.662(2) 0.2500 0.1261(18) 0.119(6) Uani 1 2 d SU . .
C43 C 0.640(3) 0.2500 0.0675(18) 0.137(9) Uani 1 2 d SU . .
H43A H 0.5997 0.2201 0.0570 0.205 Uiso 0.50 1 calc PR . .
H43B H 0.6883 0.2427 0.0469 0.205 Uiso 0.50 1 calc PR . .
H43C H 0.6170 0.2872 0.0551 0.205 Uiso 0.50 1 calc PR . .
C44 C 0.7221(19) 0.2944(3) 0.1472(15) 0.154(7) Uani 1 1 d U . .
H44A H 0.7343 0.2922 0.1910 0.231 Uiso 1 1 calc R . .
H44B H 0.6997 0.3322 0.1359 0.231 Uiso 1 1 calc R . .
H44C H 0.7722 0.2883 0.1287 0.231 Uiso 1 1 calc RD . .
C45 C 0.6079(16) 0.2500 0.3203(16) 0.111(5) Uani 1 2 d SU . .
C46 C 0.6887(17) 0.2500 0.3634(17) 0.127(6) Uani 1 2 d SU . .
C47 C 0.6961(19) 0.3033(3) 0.3999(16) 0.200(11) Uani 1 1 d DU . .
H47A H 0.7475 0.3027 0.4267 0.300 Uiso 1 1 calc R . .
H47B H 0.6504 0.3058 0.4238 0.300 Uiso 1 1 calc R . .
H47C H 0.6954 0.3364 0.3732 0.300 Uiso 1 1 calc R . .
C48 C 0.7544(16) 0.2500 0.3272(18) 0.137(10) Uani 1 2 d SU . .
H48A H 0.8064 0.2500 0.3532 0.206 Uiso 1 2 calc SR . .
H48B H 0.7508 0.2842 0.3018 0.206 Uiso 0.50 1 calc PR . .
H48C H 0.7508 0.2158 0.3018 0.206 Uiso 0.50 1 calc PR . .
N1S N 0.189(5) 0.7500 0.193(3) 0.34(3) Uiso 1 2 d SDU . .
C1S C 0.177(4) 0.7500 0.144(3) 0.32(3) Uiso 1 2 d SDU . .
C2S C 0.185(3) 0.7500 0.078(3) 0.29(3) Uiso 1 2 d SDU . .
H2SA H 0.1733 0.7883 0.0613 0.438 Uiso 0.50 1 calc PR . .
H2SB H 0.1466 0.7226 0.0571 0.438 Uiso 0.50 1 calc PR . .
H2SC H 0.2408 0.7392 0.0718 0.438 Uiso 0.50 1 calc PRD . .
N2S N 0.182(7) 0.2500 -0.204(4) 0.28(5) Uiso 0.50 2 d SPDU . .
C3S C 0.242(7) 0.2758(6) -0.184(4) 0.27(5) Uiso 0.25 1 d PDU . .
C4S C 0.326(7) 0.2500 -0.160(4) 0.28(5) Uiso 0.50 2 d SPDU . .
H4SA H 0.3580 0.2729 -0.1297 0.417 Uiso 0.25 1 d PRD . .
H4SB H 0.3146 0.2138 -0.1428 0.417 Uiso 0.25 1 d PRD . .
H4SC H 0.3570 0.2441 -0.1929 0.417 Uiso 0.25 1 d PRD . .
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'
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'
N N 0.0061 0.0033 '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
O15 Gd1 O3' 68.4(9) . .
O15 Gd1 O26 89.7(10) . .
O3' Gd1 O26 158.1(10) . .
O15 Gd1 O25 79.3(8) . .
O3' Gd1 O25 92.9(6) . .
O26 Gd1 O25 83.0(7) . .
O15 Gd1 O14 150.9(7) . .
O3' Gd1 O14 90.8(7) . .
O26 Gd1 O14 109.8(8) . .
O25 Gd1 O14 81.8(5) . .
O15 Gd1 O3 86.7(9) . .
O3' Gd1 O3 21.8(7) . .
O26 Gd1 O3 167.7(8) . .
O25 Gd1 O3 84.7(6) . .
O14 Gd1 O3 69.7(7) . .
O15 Gd1 O4 132.4(7) . .
O3' Gd1 O4 105.2(6) . .
O26 Gd1 O4 88.9(6) . .
O25 Gd1 O4 147.4(5) . .
O14 Gd1 O4 71.4(4) . .
O3 Gd1 O4 102.2(5) . .
O15 Gd1 O15' 30.3(10) . .
O3' Gd1 O15' 98.0(11) . .
O26 Gd1 O15' 60.2(12) . .
O25 Gd1 O15' 83.5(9) . .
O14 Gd1 O15' 163.1(9) . .
O3 Gd1 O15' 117.0(11) . .
O4 Gd1 O15' 119.4(9) . .
O15 Gd1 O6 75.6(7) . .
O3' Gd1 O6 69.1(6) . .
O26 Gd1 O6 106.1(7) . .
O25 Gd1 O6 153.2(4) . .
O14 Gd1 O6 117.0(4) . .
O3 Gd1 O6 84.4(6) . .
O4 Gd1 O6 59.2(3) . .
O15' Gd1 O6 79.7(9) . .
O15 Gd1 O26' 124.5(7) . .
O3' Gd1 O26' 159.6(7) . .
O26 Gd1 O26' 38.8(8) . .
O25 Gd1 O26' 75.9(5) . .
O14 Gd1 O26' 71.0(4) . .
O3 Gd1 O26' 138.1(7) . .
O4 Gd1 O26' 78.2(5) . .
O15' Gd1 O26' 97.5(10) . .
O6 Gd1 O26' 126.9(4) . .
O15 Gd1 P1 103.9(7) . .
O3' Gd1 P1 88.4(5) . .
O26 Gd1 P1 96.8(6) . .
O25 Gd1 P1 176.8(4) . .
O14 Gd1 P1 95.3(3) . .
O3 Gd1 P1 95.5(5) . .
O4 Gd1 P1 29.4(3) . .
O15' Gd1 P1 99.3(8) . .
O6 Gd1 P1 29.9(2) . .
O26' Gd1 P1 102.0(4) . .
O15 Gd1 Co3 156.8(7) . .
O3' Gd1 Co3 93.7(6) . .
O26 Gd1 Co3 107.3(7) . .
O25 Gd1 Co3 117.6(4) . .
O14 Gd1 Co3 36.2(3) . .
O3 Gd1 Co3 79.7(5) . .
O4 Gd1 Co3 36.1(2) . .
O15' Gd1 Co3 155.4(8) . .
O6 Gd1 Co3 84.4(2) . .
O26' Gd1 Co3 77.1(3) . .
P1 Gd1 Co3 59.34(8) . .
O7 Gd2 O5 94.0(4) . .
O7 Gd2 O31' 83.7(9) . .
O5 Gd2 O31' 142.9(6) . .
O7 Gd2 O11 143.7(4) . .
O5 Gd2 O11 89.0(4) . .
O31' Gd2 O11 114.4(7) . .
O7 Gd2 O13 88.6(4) . .
O5 Gd2 O13 143.2(4) . .
O31' Gd2 O13 73.9(6) . .
O11 Gd2 O13 68.6(4) . .
O7 Gd2 N3S' 140.9(10) . .
O5 Gd2 N3S' 86.4(12) . .
O31' Gd2 N3S' 73.4(16) . .
O11 Gd2 N3S' 75.4(10) . .
O13 Gd2 N3S' 113.8(10) . .
O7 Gd2 O31 143.0(9) . .
O5 Gd2 O31 81.9(10) . .
O31' Gd2 O31 78.4(13) . .
O11 Gd2 O31 73.2(9) . .
O13 Gd2 O31 116.4(9) . .
N3S' Gd2 O31 5(2) . .
O7 Gd2 O12 75.5(3) . .
O5 Gd2 O12 74.8(3) . .
O31' Gd2 O12 138.7(8) . .
O11 Gd2 O12 70.4(4) . .
O13 Gd2 O12 70.4(4) . .
N3S' Gd2 O12 140.9(12) . .
O31 Gd2 O12 136.7(10) . .
O7 Gd2 O30 90.7(7) . .
O5 Gd2 O30 72.8(7) . .
O31' Gd2 O30 70.3(9) . .
O11 Gd2 O30 124.5(7) . .
O13 Gd2 O30 144.0(7) . .
N3S' Gd2 O30 52.1(10) . .
O31 Gd2 O30 52.8(10) . .
O12 Gd2 O30 143.7(7) . .
O7 Gd2 O30' 71.0(7) . .
O5 Gd2 O30' 91.6(5) . .
O31' Gd2 O30' 52.5(6) . .
O11 Gd2 O30' 145.2(7) . .
O13 Gd2 O30' 123.6(6) . .
N3S' Gd2 O30' 69.9(12) . .
O31 Gd2 O30' 72.4(11) . .
O12 Gd2 O30' 142.8(7) . .
O30 Gd2 O30' 26.2(7) . .
O7 Gd2 N3S 82.9(7) . .
O5 Gd2 N3S 138.1(7) . .
O31' Gd2 N3S 4.9(9) . .
O11 Gd2 N3S 117.6(7) . .
O13 Gd2 N3S 78.7(7) . .
N3S' Gd2 N3S 71.5(14) . .
O31 Gd2 N3S 76.4(12) . .
O12 Gd2 N3S 142.3(7) . .
O30 Gd2 N3S 65.5(9) . .
O30' Gd2 N3S 47.7(7) . .
O7 Gd2 C69' 74.3(8) . .
O5 Gd2 C69' 117.8(5) . .
O31' Gd2 C69' 26.2(4) . .
O11 Gd2 C69' 134.7(7) . .
O13 Gd2 C69' 98.2(5) . .
N3S' Gd2 C69' 71.1(14) . .
O31 Gd2 C69' 75.3(12) . .
O12 Gd2 C69' 148.0(8) . .
O30 Gd2 C69' 47.4(8) . .
O30' Gd2 C69' 26.4(3) . .
N3S Gd2 C69' 21.5(7) . .
O24 Gd3 O22 108.4(8) . .
O24 Gd3 O23 79.3(8) . .
O22 Gd3 O23 80.5(7) . .
O24 Gd3 O1' 143.1(9) . .
O22 Gd3 O1' 99.5(8) . .
O23 Gd3 O1' 82.0(6) . .
O24 Gd3 O10 79.8(7) . .
O22 Gd3 O10 160.3(7) . .
O23 Gd3 O10 83.5(5) . .
O1' Gd3 O10 66.6(7) . .
O24 Gd3 O1 171.2(9) . .
O22 Gd3 O1 75.5(7) . .
O23 Gd3 O1 93.8(6) . .
O1' Gd3 O1 28.9(7) . .
O10 Gd3 O1 94.1(6) . .
O24 Gd3 O24' 31.7(9) . .
O22 Gd3 O24' 77.8(9) . .
O23 Gd3 O24' 81.8(8) . .
O1' Gd3 O24' 163.9(9) . .
O10 Gd3 O24' 111.4(8) . .
O1 Gd3 O24' 153.3(9) . .
O24 Gd3 O8 78.6(7) . .
O22 Gd3 O8 126.5(6) . .
O23 Gd3 O8 149.5(6) . .
O1' Gd3 O8 103.9(6) . .
O10 Gd3 O8 72.1(5) . .
O1 Gd3 O8 105.8(6) . .
O24' Gd3 O8 90.1(8) . .
O24 Gd3 O9 123.0(7) . .
O22 Gd3 O9 75.9(6) . .
O23 Gd3 O9 151.7(6) . .
O1' Gd3 O9 86.5(6) . .
O10 Gd3 O9 115.3(4) . .
O1 Gd3 O9 65.3(6) . .
O24' Gd3 O9 108.0(8) . .
O8 Gd3 O9 58.6(4) . .
O24 Gd3 O24 14.0(8) . 4_565
O22 Gd3 O24 120.0(7) . 4_565
O23 Gd3 O24 75.2(7) . 4_565
O1' Gd3 O24 129.3(8) . 4_565
O10 Gd3 O24 66.3(5) . 4_565
O1 Gd3 O24 158.1(7) . 4_565
O24' Gd3 O24 45.2(9) . 4_565
O8 Gd3 O24 78.3(6) . 4_565
O9 Gd3 O24 130.7(6) . 4_565
O24 Gd3 P3 100.2(7) . .
O22 Gd3 P3 100.8(5) . .
O23 Gd3 P3 178.7(5) . .
O1' Gd3 P3 97.7(5) . .
O10 Gd3 P3 95.2(3) . .
O1 Gd3 P3 86.6(5) . .
O24' Gd3 P3 98.4(7) . .
O8 Gd3 P3 29.3(3) . .
O9 Gd3 P3 29.4(3) . .
O24 Gd3 P3 104.1(5) 4_565 .
O24 Gd3 Co1 82.3(7) . .
O22 Gd3 Co1 159.8(5) . .
O23 Gd3 Co1 118.9(5) . .
O1' Gd3 Co1 79.3(6) . .
O10 Gd3 Co1 35.9(3) . .
O1 Gd3 Co1 96.5(5) . .
O24' Gd3 Co1 108.7(8) . .
O8 Gd3 Co1 37.0(3) . .
O9 Gd3 Co1 83.8(3) . .
O24 Gd3 Co1 73.5(5) 4_565 .
P3 Gd3 Co1 59.77(10) . .
O12 Co1 O12 79.6(5) . 4_565
O12 Co1 O13 83.7(4) . .
O12 Co1 O13 83.7(4) 4_565 .
O12 Co1 O10 97.9(4) . .
O12 Co1 O10 97.9(4) 4_565 .
O13 Co1 O10 177.8(6) . .
O12 Co1 O8 172.6(4) . 4_565
O12 Co1 O8 93.0(4) 4_565 4_565
O13 Co1 O8 95.0(4) . 4_565
O10 Co1 O8 83.5(4) . 4_565
O12 Co1 O8 93.0(4) . .
O12 Co1 O8 172.6(4) 4_565 .
O13 Co1 O8 95.0(4) . .
O10 Co1 O8 83.5(4) . .
O8 Co1 O8 94.3(6) 4_565 .
O12 Co1 Gd2 89.6(3) . 4_565
O12 Co1 Gd2 43.5(2) 4_565 4_565
O13 Co1 Gd2 42.5(2) . 4_565
O10 Co1 Gd2 138.7(2) . 4_565
O8 Co1 Gd2 84.7(3) 4_565 4_565
O8 Co1 Gd2 136.8(3) . 4_565
O12 Co1 Gd2 43.5(2) . .
O12 Co1 Gd2 89.6(3) 4_565 .
O13 Co1 Gd2 42.5(2) . .
O10 Co1 Gd2 138.7(2) . .
O8 Co1 Gd2 136.8(3) 4_565 .
O8 Co1 Gd2 84.7(3) . .
Gd2 Co1 Gd2 68.17(5) 4_565 .
O12 Co1 Gd3 90.4(2) . .
O12 Co1 Gd3 136.6(3) 4_565 .
O13 Co1 Gd3 137.4(2) . .
O10 Co1 Gd3 41.4(2) . .
O8 Co1 Gd3 95.4(3) 4_565 .
O8 Co1 Gd3 43.1(3) . .
Gd2 Co1 Gd3 179.88(8) 4_565 .
Gd2 Co1 Gd3 111.72(2) . .
O12 Co1 Gd3 136.6(3) . 4_565
O12 Co1 Gd3 90.4(2) 4_565 4_565
O13 Co1 Gd3 137.4(2) . 4_565
O10 Co1 Gd3 41.4(2) . 4_565
O8 Co1 Gd3 43.1(3) 4_565 4_565
O8 Co1 Gd3 95.4(3) . 4_565
Gd2 Co1 Gd3 111.71(2) 4_565 4_565
Gd2 Co1 Gd3 179.88(8) . 4_565
Gd3 Co1 Gd3 68.40(6) . 4_565
O18' Co2 O33 129.6(11) . .
O18' Co2 O19' 102.2(15) . .
O33 Co2 O19' 120.0(12) . .
O18' Co2 O19 77.5(15) . .
O33 Co2 O19 134.1(11) . .
O19' Co2 O19 26.5(12) . .
O18' Co2 O18 25.5(12) . .
O33 Co2 O18 121.4(10) . .
O19' Co2 O18 118.2(15) . .
O19 Co2 O18 97.7(14) . .
O18' Co2 O1W 123.2(14) . .
O33 Co2 O1W 92.2(10) . .
O19' Co2 O1W 79.9(16) . .
O19 Co2 O1W 101.3(15) . .
O18 Co2 O1W 104.1(14) . .
O18' Co2 O1W' 100.1(16) . .
O33 Co2 O1W' 95.2(11) . .
O19' Co2 O1W' 104.3(15) . .
O19 Co2 O1W' 118.1(14) . .
O18 Co2 O1W' 76.9(16) . .
O1W Co2 O1W' 30.3(12) . .
O18' Co2 Gd4 126.3(11) . .
O33 Co2 Gd4 40.8(3) . .
O19' Co2 Gd4 86.8(11) . .
O19 Co2 Gd4 93.8(10) . .
O18 Co2 Gd4 140.5(10) . .
O1W Co2 Gd4 110.5(9) . .
O1W' Co2 Gd4 129.1(11) . .
O18' Co2 Gd4' 91.2(10) . .
O33 Co2 Gd4' 39.4(3) . .
O19' Co2 Gd4' 136.2(11) . .
O19 Co2 Gd4' 127.6(10) . .
O18 Co2 Gd4' 91.1(10) . .
O1W Co2 Gd4' 126.4(10) . .
O1W' Co2 Gd4' 114.2(10) . .
Gd4 Co2 Gd4' 52.99(7) . .
O12 Co3 O12 78.8(5) . 4_565
O12 Co3 O11 82.9(4) . .
O12 Co3 O11 83.0(4) 4_565 .
O12 Co3 O4 172.3(4) . 4_565
O12 Co3 O4 93.5(4) 4_565 4_565
O11 Co3 O4 95.2(4) . 4_565
O12 Co3 O4 93.5(4) . .
O12 Co3 O4 172.3(4) 4_565 .
O11 Co3 O4 95.2(4) . .
O4 Co3 O4 94.2(5) 4_565 .
O12 Co3 O14 99.7(4) . .
O12 Co3 O14 99.7(4) 4_565 .
O11 Co3 O14 176.6(5) . .
O4 Co3 O14 82.5(4) 4_565 .
O4 Co3 O14 82.5(4) . .
O12 Co3 Gd2 43.3(2) . .
O12 Co3 Gd2 89.0(3) 4_565 .
O11 Co3 Gd2 42.0(2) . .
O4 Co3 Gd2 136.5(3) 4_565 .
O4 Co3 Gd2 84.7(3) . .
O14 Co3 Gd2 139.78(18) . .
O12 Co3 Gd2 89.0(3) . 4_565
O12 Co3 Gd2 43.3(2) 4_565 4_565
O11 Co3 Gd2 42.0(2) . 4_565
O4 Co3 Gd2 84.7(3) 4_565 4_565
O4 Co3 Gd2 136.5(3) . 4_565
O14 Co3 Gd2 139.78(18) . 4_565
Gd2 Co3 Gd2 67.94(5) . 4_565
O12 Co3 Gd1 137.7(3) . 4_565
O12 Co3 Gd1 91.2(3) 4_565 4_565
O11 Co3 Gd1 137.0(2) . 4_565
O4 Co3 Gd1 42.4(3) 4_565 4_565
O4 Co3 Gd1 95.2(3) . 4_565
O14 Co3 Gd1 41.18(18) . 4_565
Gd2 Co3 Gd1 178.96(7) . 4_565
Gd2 Co3 Gd1 111.55(2) 4_565 4_565
O12 Co3 Gd1 91.2(3) . .
O12 Co3 Gd1 137.7(3) 4_565 .
O11 Co3 Gd1 137.0(2) . .
O4 Co3 Gd1 95.2(3) 4_565 .
O4 Co3 Gd1 42.4(3) . .
O14 Co3 Gd1 41.18(18) . .
Gd2 Co3 Gd1 111.55(2) . .
Gd2 Co3 Gd1 178.96(7) 4_565 .
Gd1 Co3 Gd1 68.94(5) 4_565 .
O6 Co4 O17 92.8(10) . .
O6 Co4 O16 91.7(6) . .
O17 Co4 O16 91.3(11) . .
O6 Co4 O2 104.5(7) . .
O17 Co4 O2 162.7(11) . .
O16 Co4 O2 87.8(7) . .
O6 Co4 O33 93.5(5) . .
O17 Co4 O33 102.5(11) . .
O16 Co4 O33 165.0(6) . .
O2 Co4 O33 77.3(6) . .
O6 Co4 O28 160.7(8) . .
O17 Co4 O28 87.1(12) . .
O16 Co4 O28 107.6(8) . .
O2 Co4 O28 76.8(9) . .
O33 Co4 O28 67.8(7) . .
O6 Co4 Gd4 117.2(4) . .
O17 Co4 Gd4 127.5(9) . .
O16 Co4 Gd4 126.6(4) . .
O2 Co4 Gd4 43.8(5) . .
O33 Co4 Gd4 39.2(3) . .
O28 Co4 Gd4 50.6(7) . .
O33 Gd4 O21 164.7(5) . .
O33 Gd4 O20 79.4(10) . .
O21 Gd4 O20 90.4(10) . .
O33 Gd4 O9 87.5(4) . .
O21 Gd4 O9 80.4(5) . .
O20 Gd4 O9 85.9(10) . .
O33 Gd4 O2 75.8(5) . .
O21 Gd4 O2 118.2(6) . .
O20 Gd4 O2 144.6(10) . .
O9 Gd4 O2 117.4(6) . .
O33 Gd4 O27 114.9(7) . .
O21 Gd4 O27 74.9(8) . .
O20 Gd4 O27 84.5(12) . .
O9 Gd4 O27 153.4(7) . .
O2 Gd4 O27 83.6(8) . .
O33 Gd4 O1 100.2(6) . .
O21 Gd4 O1 83.5(6) . .
O20 Gd4 O1 151.8(11) . .
O9 Gd4 O1 65.9(6) . .
O2 Gd4 O1 58.9(7) . .
O27 Gd4 O1 119.8(8) . .
O33 Gd4 O28 63.7(6) . .
O21 Gd4 O28 125.6(7) . .
O20 Gd4 O28 78.4(11) . .
O9 Gd4 O28 149.2(7) . .
O2 Gd4 O28 68.2(8) . .
O27 Gd4 O28 51.3(9) . .
O1 Gd4 O28 127.1(8) . .
O33 Gd4 C50 89.5(9) . .
O21 Gd4 C50 100.6(9) . .
O20 Gd4 C50 83.3(12) . .
O9 Gd4 C50 169.2(9) . .
O2 Gd4 C50 71.8(9) . .
O27 Gd4 C50 25.7(10) . .
O1 Gd4 C50 124.9(9) . .
O28 Gd4 C50 25.9(10) . .
O33 Gd4 P2 89.0(3) . .
O21 Gd4 P2 100.4(4) . .
O20 Gd4 P2 167.9(10) . .
O9 Gd4 P2 90.4(3) . .
O2 Gd4 P2 31.2(5) . .
O27 Gd4 P2 103.5(7) . .
O1 Gd4 P2 27.7(5) . .
O28 Gd4 P2 99.4(6) . .
C50 Gd4 P2 99.9(8) . .
O33 Gd4 Co2 36.4(3) . .
O21 Gd4 Co2 138.2(4) . .
O20 Gd4 Co2 49.2(8) . .
O9 Gd4 Co2 103.1(3) . .
O2 Gd4 Co2 97.5(5) . .
O27 Gd4 Co2 89.2(7) . .
O1 Gd4 Co2 136.5(5) . .
O28 Gd4 Co2 47.1(6) . .
C50 Gd4 Co2 68.9(9) . .
P2 Gd4 Co2 121.04(12) . .
O33 Gd4 Co4 41.4(3) . .
O21 Gd4 Co4 153.9(4) . .
O20 Gd4 Co4 106.2(9) . .
O9 Gd4 Co4 120.0(3) . .
O2 Gd4 Co4 40.0(5) . .
O27 Gd4 Co4 86.5(6) . .
O1 Gd4 Co4 90.4(5) . .
O28 Gd4 Co4 43.0(6) . .
C50 Gd4 Co4 62.6(8) . .
P2 Gd4 Co4 65.93(15) . .
Co2 Gd4 Co4 57.58(12) . .
P2 O1 Gd3 147.7(15) . .
P2 O1 Gd4 100.1(12) . .
Gd3 O1 Gd4 111.3(8) . .
P2 O2 Co4 135.4(11) . .
P2 O2 Gd4 99.3(10) . .
Co4 O2 Gd4 96.2(8) . .
P2 O3 Gd1 144.0(15) . .
C13 O17 Co4 137(2) . .
C13 O18 Co2 126(3) . .
O18 C13 O17 122(3) . .
O18 C13 C14 129(3) . .
O17 C13 C14 109(3) . .
C17 C14 C16 112.5(15) . .
C17 C14 C15 112.3(13) . .
C16 C14 C15 111.8(12) . .
C17 C14 C13 106.8(14) . .
C16 C14 C13 106.4(14) . .
C15 C14 C13 106.6(16) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C50 O27 Gd4 96(3) . .
C50 O28 Co4 131(3) . .
C50 O28 Gd4 86(3) . .
Co4 O28 Gd4 86.4(8) . .
O27 C50 O28 125(5) . .
O27 C50 C51 117(4) . .
O28 C50 C51 118(3) . .
O27 C50 Gd4 58(3) . .
O28 C50 Gd4 68(3) . .
C51 C50 Gd4 169(2) . .
C53 C51 C52 109(2) . .
C53 C51 C54 109(2) . .
C52 C51 C54 109(2) . .
C53 C51 C50 110(2) . .
C52 C51 C50 110(2) . .
C54 C51 C50 110(2) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C18 O19 Co2 102(3) . .
C18 O20 Gd4 138(3) . .
O19 C18 O20 124(4) . .
O19 C18 C19 119(3) . .
O20 C18 C19 118(3) . .
C21 C19 C20 109.6(18) . .
C21 C19 C22 109.3(18) . .
C20 C19 C22 109.4(18) . .
C21 C19 C18 109.4(18) . .
C20 C19 C18 109.7(18) . .
C22 C19 C18 109.4(18) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O16 Gd4' O33 161.2(5) . .
O16 Gd4' O17' 83.5(10) . .
O33 Gd4' O17' 79.8(10) . .
O16 Gd4' O6 82.5(4) . .
O33 Gd4' O6 86.7(4) . .
O17' Gd4' O6 81.8(9) . .
O16 Gd4' O29' 69.9(8) . .
O33 Gd4' O29' 116.9(8) . .
O17' Gd4' O29' 85.7(12) . .
O6 Gd4' O29' 150.9(7) . .
O16 Gd4' O2' 121.9(6) . .
O33 Gd4' O2' 76.8(6) . .
O17' Gd4' O2' 146.2(10) . .
O6 Gd4' O2' 120.4(6) . .
O29' Gd4' O2' 83.5(9) . .
O16 Gd4' O3' 89.0(7) . .
O33 Gd4' O3' 101.5(6) . .
O17' Gd4' O3' 150.7(10) . .
O6 Gd4' O3' 69.1(5) . .
O29' Gd4' O3' 118.1(9) . .
O2' Gd4' O3' 59.4(7) . .
O16 Gd4' O27' 121.2(8) . .
O33 Gd4' O27' 63.9(7) . .
O17' Gd4' O27' 79.3(10) . .
O6 Gd4' O27' 147.4(7) . .
O29' Gd4' O27' 53.1(9) . .
O2' Gd4' O27' 68.6(9) . .
O3' Gd4' O27' 127.9(8) . .
O16 Gd4' C50' 95.1(9) . .
O33 Gd4' C50' 90.9(8) . .
O17' Gd4' C50' 82.0(12) . .
O6 Gd4' C50' 163.8(9) . .
O29' Gd4' C50' 26.0(10) . .
O2' Gd4' C50' 74.4(10) . .
O3' Gd4' C50' 127.0(10) . .
O27' Gd4' C50' 27.1(10) . .
O16 Gd4' P2 105.6(5) . .
O33 Gd4' P2 90.7(3) . .
O17' Gd4' P2 170.3(9) . .
O6 Gd4' P2 95.8(3) . .
O29' Gd4' P2 100.5(7) . .
O2' Gd4' P2 29.8(5) . .
O3' Gd4' P2 29.7(5) . .
O27' Gd4' P2 98.3(7) . .
C50' Gd4' P2 100.3(8) . .
O16 Gd4' Co2 133.6(5) . .
O33 Gd4' Co2 34.0(3) . .
O17' Gd4' Co2 51.5(8) . .
O6 Gd4' Co2 99.6(3) . .
O29' Gd4' Co2 93.0(7) . .
O2' Gd4' Co2 97.1(5) . .
O3' Gd4' Co2 135.4(5) . .
O27' Gd4' Co2 48.1(7) . .
C50' Gd4' Co2 70.4(8) . .
P2 Gd4' Co2 120.13(11) . .
O16 Gd4' Co4' 155.2(4) . .
O33 Gd4' Co4' 42.1(3) . .
O17' Gd4' Co4' 109.2(8) . .
O6 Gd4' Co4' 119.6(3) . .
O29' Gd4' Co4' 89.3(7) . .
O2' Gd4' Co4' 38.9(5) . .
O3' Gd4' Co4' 89.1(6) . .
O27' Gd4' Co4' 45.3(7) . .
C50' Gd4' Co4' 66.8(8) . .
P2 Gd4' Co4' 63.75(19) . .
Co2 Gd4' Co4' 58.34(18) . .
O9 Co4' O20' 93.8(12) . .
O9 Co4' O21 95.2(7) . .
O20' Co4' O21 89.2(12) . .
O9 Co4' O2' 106.9(8) . .
O20' Co4' O2' 159.2(13) . .
O21 Co4' O2' 90.5(8) . .
O9 Co4' O33 95.2(6) . .
O20' Co4' O33 96.6(11) . .
O21 Co4' O33 167.8(6) . .
O2' Co4' O33 80.3(7) . .
O9 Co4' Gd4' 118.7(5) . .
O20' Co4' Gd4' 123.5(11) . .
O21 Co4' Gd4' 127.7(5) . .
O2' Co4' Gd4' 44.1(6) . .
O33 Co4' Gd4' 40.6(3) . .
P2 O1' Gd3 138.0(14) . .
P2 O2' Co4' 136.3(14) . .
P2 O2' Gd4' 96.6(10) . .
Co4' O2' Gd4' 96.9(9) . .
P2 O3' Gd1 158.0(16) . .
P2 O3' Gd4' 94.4(11) . .
Gd1 O3' Gd4' 107.4(9) . .
C13' O17' Gd4' 146(3) . .
C13' O18' Co2 104(3) . .
O17' C13' O18' 127(4) . .
O17' C13' C14' 126(3) . .
O18' C13' C14' 106(3) . .
C13' C14' C15' 110.2(18) . .
C13' C14' C16' 110.2(18) . .
C15' C14' C16' 108.7(18) . .
C13' C14' C17' 110.4(18) . .
C15' C14' C17' 108.8(18) . .
C16' C14' C17' 108.4(18) . .
C14' C15' H15D 109.5 . .
C14' C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C14' C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
C14' C16' H16D 109.5 . .
C14' C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
C14' C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
C14' C17' H17D 109.5 . .
C14' C17' H17E 109.5 . .
H17D C17' H17E 109.5 . .
C14' C17' H17F 109.5 . .
H17D C17' H17F 109.5 . .
H17E C17' H17F 109.5 . .
C50' O27' Gd4' 89(3) . .
C50' O29' Gd4' 99(3) . .
O29' C50' O27' 120(5) . .
O29' C50' C51' 119(3) . .
O27' C50' C51' 120(3) . .
O29' C50' Gd4' 55(2) . .
O27' C50' Gd4' 64(3) . .
C51' C50' Gd4' 169(2) . .
C54' C51' C53' 110.5(19) . .
C54' C51' C52' 110.4(19) . .
C53' C51' C52' 110.0(19) . .
C54' C51' C50' 108.6(19) . .
C53' C51' C50' 108.6(19) . .
C52' C51' C50' 109(2) . .
C51' C52' H52D 109.5 . .
C51' C52' H52E 109.5 . .
H52D C52' H52E 109.5 . .
C51' C52' H52F 109.5 . .
H52D C52' H52F 109.5 . .
H52E C52' H52F 109.5 . .
C51' C53' H53D 109.5 . .
C51' C53' H53E 109.5 . .
H53D C53' H53E 109.5 . .
C51' C53' H53F 109.5 . .
H53D C53' H53F 109.5 . .
H53E C53' H53F 109.5 . .
C51' C54' H54D 109.5 . .
C51' C54' H54E 109.5 . .
H54D C54' H54E 109.5 . .
C51' C54' H54F 109.5 . .
H54D C54' H54F 109.5 . .
H54E C54' H54F 109.5 . .
C18' O19' Co2 122(2) . .
C18' O20' Co4' 149(3) . .
O20' C18' O19' 121(4) . .
O20' C18' C19' 125(4) . .
O19' C18' C19' 113(3) . .
C21' C19' C22' 109.9(18) . .
C21' C19' C20' 109.6(17) . .
C22' C19' C20' 109.6(18) . .
C21' C19' C18' 109.4(18) . .
C22' C19' C18' 109.2(18) . .
C20' C19' C18' 109.2(18) . .
C19' C20' H20D 109.5 . .
C19' C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C19' C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C19' C21' H21D 109.5 . .
C19' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C19' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C19' C22' H22D 109.5 . .
C19' C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C19' C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
O5 P1 O4 115.4(6) . .
O5 P1 O6 112.5(6) . .
O4 P1 O6 103.3(6) . .
O5 P1 C5 107.5(7) . .
O4 P1 C5 107.9(7) . .
O6 P1 C5 110.2(7) . .
O5 P1 Gd1 134.6(4) . .
O4 P1 Gd1 50.2(4) . .
O6 P1 Gd1 53.3(4) . .
C5 P1 Gd1 117.9(6) . .
O1 P2 O3' 133.3(12) . .
O1 P2 O2' 66.9(13) . .
O3' P2 O2' 109.3(13) . .
O1 P2 O3 116.5(13) . .
O3' P2 O3 34.6(10) . .
O2' P2 O3 137.3(12) . .
O1 P2 O2 101.7(12) . .
O3' P2 O2 74.6(12) . .
O2' P2 O2 38.0(9) . .
O3 P2 O2 108.1(12) . .
O1 P2 O1' 44.4(11) . .
O3' P2 O1' 110.6(13) . .
O2' P2 O1' 110.7(12) . .
O3 P2 O1' 79.5(13) . .
O2 P2 O1' 139.6(11) . .
O1 P2 C1 112.6(10) . .
O3' P2 C1 112.4(10) . .
O2' P2 C1 108.2(10) . .
O3 P2 C1 108.4(10) . .
O2 P2 C1 109.1(10) . .
O1' P2 C1 105.5(10) . .
O1 P2 Gd4' 107.2(9) . .
O3' P2 Gd4' 55.9(10) . .
O2' P2 Gd4' 53.7(8) . .
O3 P2 Gd4' 88.0(9) . .
O2 P2 Gd4' 20.7(7) . .
O1' P2 Gd4' 132.1(8) . .
C1 P2 Gd4' 122.3(7) . .
O1 P2 Gd4 52.2(10) . .
O3' P2 Gd4 109.4(9) . .
O2' P2 Gd4 19.0(8) . .
O3 P2 Gd4 127.9(8) . .
O2 P2 Gd4 49.5(7) . .
O1' P2 Gd4 93.8(9) . .
C1 P2 Gd4 123.0(6) . .
Gd4' P2 Gd4 58.80(11) . .
O7 P3 O9 113.6(7) . .
O7 P3 O8 115.2(7) . .
O9 P3 O8 103.4(7) . .
O7 P3 C9 107.2(9) . .
O9 P3 C9 110.2(9) . .
O8 P3 C9 107.0(10) . .
O7 P3 Gd3 136.1(5) . .
O9 P3 Gd3 53.6(5) . .
O8 P3 Gd3 50.1(4) . .
C9 P3 Gd3 116.6(8) . .
P1 O4 Co3 127.6(6) . .
P1 O4 Gd1 100.4(5) . .
Co3 O4 Gd1 101.5(4) . .
P1 O5 Gd2 137.8(6) . .
P1 O6 Co4 140.3(7) . .
P1 O6 Gd4' 143.8(6) . .
Co4 O6 Gd4' 15.09(19) . .
P1 O6 Gd1 96.8(5) . .
Co4 O6 Gd1 117.8(5) . .
Gd4' O6 Gd1 105.2(4) . .
P3 O7 Gd2 138.0(7) . .
P3 O8 Co1 126.9(6) . .
P3 O8 Gd3 100.6(6) . .
Co1 O8 Gd3 99.9(4) . .
P3 O9 Co4' 143.1(9) . .
P3 O9 Gd4 143.1(8) . .
Co4' O9 Gd4 8.8(3) . .
P3 O9 Gd3 97.0(7) . .
Co4' O9 Gd3 115.6(6) . .
Gd4 O9 Gd3 110.1(5) . .
Co1 O10 Gd3 102.7(4) . .
Co1 O10 Gd3 102.7(4) . 4_565
Gd3 O10 Gd3 112.0(6) . 4_565
Co1 O10 H10D 112.8 . .
Gd3 O10 H10D 112.8 . .
Gd3 O10 H10D 112.8 4_565 .
Co3 O11 Gd2 101.9(4) . .
Co3 O11 Gd2 101.9(4) . 4_565
Gd2 O11 Gd2 109.5(5) . 4_565
Co3 O11 H11D 114.1 . .
Gd2 O11 H11D 114.1 . .
Gd2 O11 H11D 114.1 4_565 .
Co1 O12 Co3 100.7(4) . .
Co1 O12 Gd2 100.5(4) . .
Co3 O12 Gd2 100.4(3) . .
Co1 O12 H12D 117.4 . .
Co3 O12 H12D 117.4 . .
Gd2 O12 H12D 117.4 . .
Co1 O13 Gd2 101.4(4) . .
Co1 O13 Gd2 101.4(4) . 4_565
Gd2 O13 Gd2 108.9(5) . 4_565
Co1 O13 H13A 114.5 . .
Gd2 O13 H13A 114.5 . .
Gd2 O13 H13A 114.5 4_565 .
Co3 O14 Gd1 102.6(4) . 4_565
Co3 O14 Gd1 102.6(4) . .
Gd1 O14 Gd1 114.0(5) 4_565 .
Co3 O14 H14A 112.2 . .
Gd1 O14 H14A 112.2 4_565 .
Gd1 O14 H14A 112.2 . .
C28 O15 Gd1 150(2) . .
C28 O15' Gd1 109.3(19) . .
C28 O16 Co4 134.4(14) . .
C28 O16 Gd4' 132.2(15) . .
Co4 O16 Gd4' 17.40(17) . .
C23 O21 Co4' 132.4(15) . .
C23 O21 Gd4 139.3(15) . .
Co4' O21 Gd4 13.9(2) . .
C23 O22 Gd3 152.1(17) . .
C45 O23 Gd3 137.4(19) . .
O24 O24 C41 63.6(16) 4_565 .
O24 O24 Gd3 131.9(7) 4_565 .
C41 O24 Gd3 157(3) . .
O24 O24 Gd3 34.1(5) 4_565 4_565
C41 O24 Gd3 95.7(18) . 4_565
Gd3 O24 Gd3 97.8(8) . 4_565
C41 O24' Gd3 110(2) . .
C33 O25 Gd1 138.5(14) . .
C37 O26 Gd1 114.7(16) . .
C37 O26' Gd1 128.3(5) . .
C37 O26' Gd1 128.3(5) . 4_565
Gd1 O26' Gd1 100.4(6) . 4_565
C69 O30 Gd2 94(2) . .
C69 O31 Gd2 100(2) . .
O30 C69 O31 114(3) . .
O30 C69 C70 120(2) . .
O31 C69 C70 126(2) . .
O30 C69 Gd2 60.2(17) . .
O31 C69 Gd2 53.6(18) . .
C70 C69 Gd2 173.4(17) . .
C71 C70 C73 112.4(17) . .
C71 C70 C72 112.6(17) . .
C73 C70 C72 112.3(16) . .
C71 C70 C69 106.4(18) . .
C73 C70 C69 106.2(18) . .
C72 C70 C69 106.4(18) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C70 C73 H73A 109.5 . .
C70 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C70 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C5S N3S Gd2 122.9(15) . .
N3S C5S C6S 174(2) . 4_565
N3S C5S C6S 172.0(12) . .
C6S C5S C6S 12.3(17) 4_565 .
C6S C6S C5S 138.5(16) 4_565 4_565
C6S C6S C5S 29.2 4_565 .
C5S C6S C5S 109.3(17) 4_565 .
C6S C6S H6SA 68.0 4_565 .
C5S C6S H6SA 150.6 4_565 .
C5S C6S H6SA 96.3 . .
C6S C6S H6SB 100.1 4_565 .
C5S C6S H6SB 82.4 4_565 .
C5S C6S H6SB 98.8 . .
H6SA C6S H6SB 108.5 . .
C6S C6S H6SC 118.9 4_565 .
C5S C6S H6SC 48.7 4_565 .
C5S C6S H6SC 101.7 . .
H6SA C6S H6SC 113.0 . .
H6SB C6S H6SC 130.9 . .
C69' O30' Gd2 89.5(16) . .
C69' O31' Gd2 98.7(17) . .
O30' C69' O31' 119(2) . .
O30' C69' C70' 119.9(14) . .
O31' C69' C70' 120.2(14) . .
O30' C69' Gd2 64.1(14) . .
O31' C69' Gd2 55.0(14) . .
C70' C69' Gd2 173.7(14) . .
C69' C70' C72' 111.2(12) . .
C69' C70' C73' 110.7(11) . .
C72' C70' C73' 108.9(11) . .
C69' C70' C71' 110.1(11) . .
C72' C70' C71' 108.1(12) . .
C73' C70' C71' 107.7(13) . .
C70' C71' H71D 109.5 . .
C70' C71' H71E 109.5 . .
H71D C71' H71E 109.5 . .
C70' C71' H71F 109.5 . .
H71D C71' H71F 109.5 . .
H71E C71' H71F 109.5 . .
C70' C72' H72D 109.5 . .
C70' C72' H72E 109.5 . .
H72D C72' H72E 109.5 . .
C70' C72' H72F 109.5 . .
H72D C72' H72F 109.5 . .
H72E C72' H72F 109.5 . .
C70' C73' H73D 109.5 . .
C70' C73' H73E 109.5 . .
H73D C73' H73E 109.5 . .
C70' C73' H73F 109.5 . .
H73D C73' H73F 109.5 . .
H73E C73' H73F 109.5 . .
C5S' N3S' Gd2 138(4) . .
N3S' C5S' C6S' 150(3) . .
C6S' C6S' C5S' 23.8(14) 4_565 .
C6S' C6S' H6SE 116.9 4_565 .
C5S' C6S' H6SE 113.2 . .
C6S' C6S' H6SF 128.9 4_565 .
C5S' C6S' H6SF 117.6 . .
H6SE C6S' H6SF 110.4 . .
C6S' C6S' H6SD 70.5 4_565 .
C5S' C6S' H6SD 94.1 . .
H6SE C6S' H6SD 109.9 . .
H6SF C6S' H6SD 110.3 . .
Co2 O33 Gd4 102.8(5) . .
Co2 O33 Gd4' 106.7(5) . .
Gd4 O33 Gd4' 84.2(4) . .
Co2 O33 Co4 97.5(5) . .
Gd4 O33 Co4 99.5(4) . .
Gd4' O33 Co4 16.35(15) . .
Co2 O33 Co4' 101.2(5) . .
Gd4 O33 Co4' 13.4(2) . .
Gd4' O33 Co4' 97.4(4) . .
Co4 O33 Co4' 112.8(5) . .
Co2 O33 H3D 117.8 . .
Gd4 O33 H3D 117.8 . .
Gd4' O33 H3D 121.6 . .
Co4 O33 H3D 117.8 . .
Co4' O33 H3D 108.3 . .
Co2 O1W H1WA 121.4 . .
Co2 O1W H1WB 118.6 . .
H1WA O1W H1WB 120.0 . .
Co2 O1W H1WD 106.1 . .
H1WA O1W H1WD 96.4 . .
H1WB O1W H1WD 66.4 . .
Co2 O1W' H1WA 96.4 . .
Co2 O1W' H1WC 119.1 . .
H1WA O1W' H1WC 83.4 . .
Co2 O1W' H1WD 120.9 . .
H1WA O1W' H1WD 87.3 . .
H1WC O1W' H1WD 120.0 . .
C3 C1 C2 109.2(17) . .
C3 C1 C4 110.8(16) . .
C2 C1 C4 108.8(17) . .
C3 C1 P2 109.2(13) . .
C2 C1 P2 109.7(13) . .
C4 C1 P2 109.2(12) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
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 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C7 C5 C8 109.6(16) . .
C7 C5 C6 108.3(15) . .
C8 C5 C6 109.4(16) . .
C7 C5 P1 110.3(12) . .
C8 C5 P1 110.4(11) . .
C6 C5 P1 108.8(12) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 C9 C12 109(2) . .
C11 C9 C10 110(2) . .
C12 C9 C10 108.5(19) . .
C11 C9 P3 109.7(15) . .
C12 C9 P3 109.7(16) . .
C10 C9 P3 109.0(14) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
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 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O22 C23 O21 115(2) . .
O22 C23 C24 123(3) . .
O21 C23 C24 121(3) . .
C26 C24 C27 121(3) . .
C26 C24 C23 103(3) . .
C27 C24 C23 111(2) . .
C26 C24 C25 107(3) . .
C27 C24 C25 110(3) . .
C23 C24 C25 105(3) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O15 C28 O16 107(2) . .
O15 C28 O15' 56(2) . .
O16 C28 O15' 135(2) . .
O15 C28 C29 138(3) . .
O16 C28 C29 113(2) . .
O15' C28 C29 102(2) . .
C32 C29 C30 115(2) . .
C32 C29 C28 119(3) . .
C30 C29 C28 118(2) . .
C32 C29 C31 94(3) . .
C30 C29 C31 103(3) . .
C28 C29 C31 101(2) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O25 C33 O25 125(2) 4_565 .
O25 C33 C34 117.4(11) 4_565 .
O25 C33 C34 117.4(11) . .
C35 C34 C36 105.0(18) . 4_565
C35 C34 C36 105.0(18) . .
C36 C34 C36 120(3) 4_565 .
C35 C34 C33 109(2) . .
C36 C34 C33 108.5(15) 4_565 .
C36 C34 C33 108.5(15) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O26' C37 C38 178(3) . .
O26' C37 O26 77.5(12) . 4_565
C38 C37 O26 102.3(12) . 4_565
O26' C37 O26 77.5(12) . .
C38 C37 O26 102.3(12) . .
O26 C37 O26 154(2) 4_565 .
C37 C38 C40 107(2) . .
C37 C38 C39 112.2(18) . 4_565
C40 C38 C39 110.6(17) . 4_565
C37 C38 C39 112.2(18) . .
C40 C38 C39 110.6(17) . .
C39 C38 C39 104(3) 4_565 .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O24 C41 O24 53(3) . 4_565
O24 C41 C42 152(2) . .
O24 C41 C42 152.2(19) 4_565 .
O24 C41 O24' 109(3) . 4_565
O24 C41 O24' 55.8(17) 4_565 4_565
C42 C41 O24' 98.3(17) . 4_565
O24 C41 O24' 55.8(17) . .
O24 C41 O24' 109(3) 4_565 .
C42 C41 O24' 98.3(17) . .
O24' C41 O24' 163(3) 4_565 .
C43 C42 C41 114(4) . .
C43 C42 C44 114(2) . 4_565
C41 C42 C44 111(3) . 4_565
C43 C42 C44 114(2) . .
C41 C42 C44 111(3) . .
C44 C42 C44 89(3) 4_565 .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 C44 45.3(14) . 4_565
C42 C44 H44A 109.5 . .
C44 C44 H44A 86.9 4_565 .
C42 C44 H44B 109.5 . .
C44 C44 H44B 154.5 4_565 .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
C44 C44 H44C 81.7 4_565 .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O23 C45 O23 127(3) 4_565 .
O23 C45 C46 116.6(14) 4_565 .
O23 C45 C46 116.6(14) . .
C48 C46 C47 107(2) . .
C48 C46 C47 107(2) . 4_565
C47 C46 C47 114(3) . 4_565
C48 C46 C45 107(3) . .
C47 C46 C45 110.5(18) . .
C47 C46 C45 110.5(18) 4_565 .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N1S C1S C2S 164(6) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
C3S N2S C3S 60.2(15) . 4_565
N2S C3S C3S 59.9(7) . 4_565
N2S C3S C4S 126.9(12) . .
C3S C3S C4S 67.2(5) 4_565 .
C3S C4S C3S 45.6(10) 4_565 .
C3S C4S H4SA 147.3 4_565 .
C3S C4S H4SA 114.3 . .
C3S C4S H4SB 64.9 4_565 .
C3S C4S H4SB 105.1 . .
H4SA C4S H4SB 109.4 . .
C3S C4S H4SC 102.4 4_565 .
C3S C4S H4SC 109.2 . .
H4SA C4S H4SC 109.4 . .
H4SB C4S H4SC 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O15 2.23(2) .
Gd1 O3' 2.29(2) .
Gd1 O26 2.32(2) .
Gd1 O25 2.325(12) .
Gd1 O14 2.362(7) .
Gd1 O3 2.375(19) .
Gd1 O4 2.410(9) .
Gd1 O15' 2.45(3) .
Gd1 O6 2.493(11) .
Gd1 O26' 2.580(10) .
Gd1 P1 3.086(4) .
Gd1 Co3 3.501(2) .
Gd2 O7 2.301(11) .
Gd2 O5 2.312(10) .
Gd2 O31' 2.34(2) .
Gd2 O11 2.374(8) .
Gd2 O13 2.383(8) .
Gd2 N3S' 2.58(4) .
Gd2 O31 2.33(3) .
Gd2 O12 2.422(9) .
Gd2 O30 2.48(2) .
Gd2 O30' 2.54(2) .
Gd2 N3S 2.70(3) .
Gd2 C69' 2.82(2) .
Gd3 O24 2.21(2) .
Gd3 O22 2.226(17) .
Gd3 O23 2.313(15) .
Gd3 O1' 2.32(2) .
Gd3 O10 2.358(8) .
Gd3 O1 2.37(2) .
Gd3 O24' 2.39(3) .
Gd3 O8 2.413(11) .
Gd3 O9 2.508(14) .
Gd3 O24 2.94(3) 4_565
Gd3 P3 3.092(5) .
Gd3 Co1 3.479(2) .
Co1 O12 2.067(9) .
Co1 O12 2.067(9) 4_565
Co1 O13 2.081(13) .
Co1 O10 2.090(14) .
Co1 O8 2.127(11) 4_565
Co1 O8 2.127(11) .
Co1 Gd2 3.460(2) 4_565
Co1 Gd3 3.479(2) 4_565
Co2 O18' 1.91(3) .
Co2 O33 1.979(12) .
Co2 O19' 1.98(3) .
Co2 O19 2.01(3) .
Co2 O18 2.04(3) .
Co2 O1W 2.07(3) .
Co2 O1W' 2.11(3) .
Co2 Gd4 3.255(4) .
Co2 Gd4' 3.394(4) .
Co3 O12 2.085(9) .
Co3 O12 2.085(9) 4_565
Co3 O11 2.090(12) .
Co3 O4 2.105(10) 4_565
Co3 O4 2.105(10) .
Co3 O14 2.119(13) .
Co3 Gd2 3.470(2) 4_565
Co3 Gd1 3.501(2) 4_565
Co4 O6 2.024(12) .
Co4 O17 2.06(3) .
Co4 O16 2.095(14) .
Co4 O2 2.20(2) .
Co4 O33 2.282(13) .
Co4 O28 2.33(3) .
Co4 Gd4 3.406(6) .
Gd4 O33 2.182(11) .
Gd4 O21 2.234(12) .
Gd4 O20 2.29(3) .
Gd4 O9 2.371(12) .
Gd4 O2 2.37(2) .
Gd4 O27 2.41(3) .
Gd4 O1 2.47(2) .
Gd4 O28 2.64(3) .
Gd4 C50 2.83(6) .
Gd4 P2 3.079(5) .
O1 P2 1.45(2) .
O2 P2 1.62(2) .
O3 P2 1.50(2) .
O17 C13 1.33(5) .
O18 C13 1.22(5) .
C13 C14 1.523(12) .
C14 C17 1.507(14) .
C14 C16 1.511(14) .
C14 C15 1.512(10) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
O27 C50 1.24(5) .
O28 C50 1.24(6) .
C50 C51 1.59(7) .
C51 C53 1.45(3) .
C51 C52 1.45(3) .
C51 C54 1.46(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O19 C18 1.17(5) .
O20 C18 1.29(5) .
C18 C19 1.522(12) .
C19 C21 1.526(16) .
C19 C20 1.523(11) .
C19 C22 1.526(16) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
Gd4' O16 2.151(12) .
Gd4' O33 2.247(11) .
Gd4' O17' 2.31(3) .
Gd4' O6 2.326(10) .
Gd4' O29' 2.38(2) .
Gd4' O2' 2.40(2) .
Gd4' O3' 2.46(3) .
Gd4' O27' 2.58(3) .
Gd4' C50' 2.86(6) .
Gd4' P2 2.965(5) .
Gd4' Co4' 3.427(8) .
Co4' O9 1.941(16) .
Co4' O20' 2.03(3) .
Co4' O21 2.087(16) .
Co4' O2' 2.17(2) .
Co4' O33 2.315(15) .
O1' P2 1.62(2) .
O2' P2 1.48(2) .
O3' P2 1.47(2) .
O17' C13' 1.14(5) .
O18' C13' 1.31(5) .
C13' C14' 1.521(12) .
C14' C15' 1.63(3) .
C14' C16' 1.63(3) .
C14' C17' 1.63(3) .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
C16' H16D 0.9800 .
C16' H16E 0.9800 .
C16' H16F 0.9800 .
C17' H17D 0.9800 .
C17' H17E 0.9800 .
C17' H17F 0.9800 .
O27' C50' 1.30(6) .
O29' C50' 1.27(4) .
C50' C51' 1.50(7) .
C51' C54' 1.49(3) .
C51' C53' 1.49(3) .
C51' C52' 1.49(3) .
C52' H52D 0.9800 .
C52' H52E 0.9800 .
C52' H52F 0.9800 .
C53' H53D 0.9800 .
C53' H53E 0.9800 .
C53' H53F 0.9800 .
C54' H54D 0.9800 .
C54' H54E 0.9800 .
C54' H54F 0.9800 .
O19' C18' 1.38(5) .
O20' C18' 1.09(5) .
C18' C19' 1.524(12) .
C19' C21' 1.517(16) .
C19' C22' 1.518(16) .
C19' C20' 1.521(12) .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
P1 O5 1.512(11) .
P1 O4 1.541(11) .
P1 O6 1.549(11) .
P1 C5 1.804(15) .
P2 C1 1.805(16) .
P3 O7 1.519(12) .
P3 O9 1.530(13) .
P3 O8 1.541(14) .
P3 C9 1.816(18) .
O10 Gd3 2.358(8) 4_565
O10 H10D 1.0000 .
O11 Gd2 2.374(8) 4_565
O11 H11D 1.0000 .
O12 H12D 1.0000 .
O13 Gd2 2.383(8) 4_565
O13 H13A 1.0000 .
O14 Gd1 2.362(7) 4_565
O14 H14A 1.0000 .
O15 C28 1.11(3) .
O15' C28 1.46(4) .
O16 C28 1.31(3) .
O21 C23 1.27(3) .
O22 C23 1.24(3) .
O23 C45 1.26(2) .
O24 O24 0.96(5) 4_565
O24 C41 1.07(3) .
O24 Gd3 2.94(3) 4_565
O24' C41 1.51(3) .
O25 C33 1.251(16) .
O26 C37 1.55(3) .
O26' C37 0.98(3) .
O26' Gd1 2.580(10) 4_565
O30 C69 1.26(4) .
O31 C69 1.30(5) .
C69 C70 1.61(5) .
C70 C71 1.38(3) .
C70 C73 1.39(3) .
C70 C72 1.39(3) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
N3S C5S 0.982(9) .
C5S C6S 1.28(4) 4_565
C5S C6S 1.7423 .
C6S C6S 0.56(6) 4_565
C6S C5S 1.28(4) 4_565
C6S H6SA 1.0100 .
C6S H6SB 0.8939 .
C6S H6SC 0.8296 .
O30' C69' 1.255(12) .
O31' C69' 1.262(12) .
C69' C70' 1.523(12) .
C70' C72' 1.528(10) .
C70' C73' 1.535(13) .
C70' C71' 1.543(13) .
C71' H71D 0.9800 .
C71' H71E 0.9800 .
C71' H71F 0.9800 .
C72' H72D 0.9800 .
C72' H72E 0.9800 .
C72' H72F 0.9800 .
C73' H73D 0.9800 .
C73' H73E 0.9800 .
C73' H73F 0.9800 .
N3S' C5S' 1.129(11) .
C5S' C6S' 1.539(11) .
C6S' C6S' 0.50(6) 4_565
C6S' H6SE 0.9425 .
C6S' H6SF 0.9599 .
C6S' H6SD 0.9800 .
O33 H3D 1.0000 .
O1W H1WA 0.8498 .
O1W H1WB 0.8500 .
O1W H1WD 1.1863 .
O1W' H1WA 1.3172 .
O1W' H1WC 0.8499 .
O1W' H1WD 0.8502 .
C1 C3 1.48(3) .
C1 C2 1.53(2) .
C1 C4 1.57(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C7 1.53(3) .
C5 C8 1.54(2) .
C5 C6 1.56(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C11 1.51(3) .
C9 C12 1.53(3) .
C9 C10 1.57(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C23 C24 1.49(3) .
C24 C26 1.42(4) .
C24 C27 1.49(4) .
C24 C25 1.61(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.51(3) .
C29 C32 1.39(4) .
C29 C30 1.53(4) .
C29 C31 1.54(4) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 O25 1.251(16) 4_565
C33 C34 1.59(3) .
C34 C35 1.41(4) .
C34 C36 1.52(3) 4_565
C34 C36 1.52(3) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.44(3) .
C37 O26 1.55(3) 4_565
C38 C40 1.45(4) .
C38 C39 1.57(3) 4_565
C38 C39 1.57(3) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 O24 1.07(3) 4_565
C41 C42 1.41(4) .
C41 O24' 1.51(3) 4_565
C42 C43 1.32(5) .
C42 C44 1.48(4) 4_565
C42 C44 1.48(4) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C44 2.081(12) 4_565
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 O23 1.26(2) 4_565
C45 C46 1.55(4) .
C46 C48 1.43(5) .
C46 C47 1.49(3) .
C46 C47 1.49(3) 4_565
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
N1S C1S 1.111(12) .
C1S C2S 1.503(12) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
N2S C3S 1.205(10) .
N2S C3S 1.205(10) 4_565
C3S C3S 1.21(3) 4_565
C3S C4S 1.560(12) .
C4S C3S 1.560(12) 4_565
C4S H4SA 0.9657 .
C4S H4SB 0.9605 .
C4S H4SC 0.9570 .
