#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:17:39 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/73/7047307.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_7047307
loop_
_publ_author_name
'Richardson, Paul'
'Hsu, Ting-Jung'
'Kuo, Che-Jung'
'Holmberg, Rebecca J.'
'Gabidullin, Bulat'
'Rouzières, Mathieu'
'Clérac, Rodolphe'
'Murugesu, Muralee'
'Lin, Po-Heng'
_publ_section_title
;
 [Ln₁₆] complexes (Ln = GdIII, DyIII):
 molecular analogues of natural minerals such as hydrotalcite.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12847
_journal_page_last               12851
_journal_paper_doi               10.1039/c8dt02609b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C114 H194 Cl15 Gd16 N27 O64'
_chemical_formula_weight         6014.70
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-14 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   36.144(4)
_cell_length_b                   36.144(4)
_cell_length_c                   28.831(3)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.23
_cell_volume                     32618(6)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            131710
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.952
_diffrn_reflns_theta_min         1.555
_exptl_absorpt_coefficient_mu    5.059
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             17148
_exptl_crystal_size_max          0.601
_exptl_crystal_size_mid          0.456
_exptl_crystal_size_min          0.160
_refine_diff_density_max         5.621
_refine_diff_density_min         -3.036
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         17336
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0751P)²+1441.8005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12288
_reflns_number_total             17336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02609b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7047307--7047308.cif.'
_cod_original_cell_volume        32619(8)
_cod_database_code               7047307
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.151
_shelx_estimated_absorpt_t_max   0.498
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Gd1 Gd 0.49128(2) 0.67792(2) 0.52445(2) 0.03077(12) Uani 1 1 d . . .
Gd2 Gd 0.57201(2) 0.79602(2) 0.46551(2) 0.02993(12) Uani 1 1 d . . .
Gd3 Gd 0.49095(2) 0.82644(2) 0.39519(2) 0.02887(12) Uani 1 1 d . . .
Gd4 Gd 0.39581(2) 0.61251(2) 0.45384(2) 0.02622(12) Uani 1 1 d . . .
Gd5 Gd 0.3333 0.6667 0.41942(3) 0.02560(17) Uani 1 3 d S T P
Gd6 Gd 0.44828(2) 0.72722(2) 0.45334(2) 0.02977(13) Uani 1 1 d . . .
Cl1 Cl 0.62146(12) 0.99241(10) 0.52597(17) 0.0737(11) Uani 1 1 d . . .
Cl2 Cl 0.47416(14) 0.70205(12) 0.33205(14) 0.0715(10) Uani 1 1 d . . .
Cl3 Cl 0.58601(17) 0.9234(3) 0.2851(2) 0.123(3) Uani 0.8834(11) 1 d . . P
Cl4 Cl 0.30172(19) 0.4871(4) 0.5859(2) 0.204(5) Uani 1 1 d . . .
Cl5 Cl 0.3333 0.6667 0.5667(4) 0.127(5) Uani 0.846(3) 3 d S T P
Cl6 Cl 0.4337(3) 0.8188(3) 0.2524(3) 0.145(3) Uani 0.8346(11) 1 d . . P
O1 O 0.4409(2) 0.6051(2) 0.5098(3) 0.0336(15) Uani 1 1 d . . .
C1 C 0.4428(3) 0.5704(3) 0.5222(3) 0.031(2) Uani 1 1 d . . .
C2 C 0.4073(3) 0.5355(4) 0.5414(4) 0.042(3) Uani 1 1 d . . .
H2 H 0.3820 0.5368 0.5462 0.050 Uiso 1 1 calc R U .
C3 C 0.4082(4) 0.4990(4) 0.5536(5) 0.048(3) Uani 1 1 d . . .
H3 H 0.3840 0.4760 0.5680 0.058 Uiso 1 1 calc R U .
C4 C 0.4438(4) 0.4958(4) 0.5450(5) 0.051(3) Uani 1 1 d . . .
H4 H 0.4437 0.4700 0.5517 0.061 Uiso 1 1 calc R U .
C5 C 0.4794(4) 0.5299(4) 0.5269(5) 0.051(3) Uani 1 1 d . . .
H5 H 0.5042 0.5278 0.5216 0.061 Uiso 1 1 calc R U .
C6 C 0.4800(4) 0.5682(3) 0.5160(4) 0.039(2) Uani 1 1 d . . .
C7 C 0.5198(3) 0.6017(3) 0.4954(4) 0.040(3) Uani 1 1 d . . .
H7 H 0.5399 0.5939 0.4852 0.048 Uiso 1 1 calc R U .
N8 N 0.5296(3) 0.6406(3) 0.4901(3) 0.037(2) Uani 1 1 d . . .
N9 N 0.5695(3) 0.6676(3) 0.4696(4) 0.041(2) Uani 1 1 d . . .
H9 H 0.5874 0.6584 0.4633 0.049 Uiso 1 1 calc R U .
C10 C 0.5794(3) 0.7083(4) 0.4599(4) 0.035(2) Uani 1 1 d . . .
O11 O 0.5528(2) 0.7203(2) 0.4686(3) 0.0341(16) Uani 1 1 d . . .
N12 N 0.6163(3) 0.7335(3) 0.4400(4) 0.048(3) Uani 1 1 d . . .
H12 H 0.6345 0.7247 0.4336 0.058 Uiso 1 1 calc R U .
N13 N 0.6252(3) 0.7745(3) 0.4294(3) 0.038(2) Uani 1 1 d . . .
C14 C 0.6614(3) 0.7980(4) 0.4094(4) 0.044(3) Uani 1 1 d . . .
H14 H 0.6793 0.7860 0.4050 0.053 Uiso 1 1 calc R U .
C15 C 0.6769(3) 0.8401(4) 0.3935(4) 0.041(2) Uani 1 1 d . . .
C16 C 0.7188(4) 0.8616(4) 0.3738(5) 0.054(3) Uani 1 1 d . . .
H16 H 0.7347 0.8472 0.3724 0.064 Uiso 1 1 calc R U .
C17 C 0.7366(4) 0.9021(5) 0.3570(5) 0.060(4) Uani 1 1 d . . .
H17 H 0.7650 0.9160 0.3453 0.072 Uiso 1 1 calc R U .
C18 C 0.7131(4) 0.9229(5) 0.3570(6) 0.065(4) Uani 1 1 d . . .
H18 H 0.7252 0.9507 0.3441 0.078 Uiso 1 1 calc R U .
C19 C 0.6726(4) 0.9037(4) 0.3755(5) 0.053(3) Uani 1 1 d . . .
H19 H 0.6572 0.9186 0.3757 0.064 Uiso 1 1 calc R U .
C20 C 0.6537(3) 0.8623(4) 0.3940(4) 0.039(2) Uani 1 1 d . . .
O21 O 0.6146(2) 0.8440(2) 0.4112(3) 0.0439(19) Uani 1 1 d . . .
O22 O 0.6086(2) 0.7915(2) 0.5262(3) 0.0420(18) Uani 1 1 d . . .
C23 C 0.6442(4) 0.8139(4) 0.5505(4) 0.043(3) Uani 1 1 d . . .
C24 C 0.6651(4) 0.7937(5) 0.5701(5) 0.065(4) Uani 1 1 d . . .
H24 H 0.6543 0.7641 0.5648 0.078 Uiso 1 1 calc R U .
C25 C 0.7012(5) 0.8165(6) 0.5972(7) 0.091(6) Uani 1 1 d . . .
H25 H 0.7147 0.8021 0.6101 0.109 Uiso 1 1 calc R U .
C26 C 0.7178(4) 0.8584(5) 0.6058(6) 0.073(5) Uani 1 1 d . . .
H26 H 0.7427 0.8735 0.6243 0.088 Uiso 1 1 calc R U .
C27 C 0.6981(4) 0.8790(4) 0.5874(6) 0.066(4) Uani 1 1 d . . .
H27 H 0.7094 0.9084 0.5942 0.079 Uiso 1 1 calc R U .
C28 C 0.6616(4) 0.8581(4) 0.5588(5) 0.051(3) Uani 1 1 d . . .
C29 C 0.6431(4) 0.8820(4) 0.5420(5) 0.051(3) Uani 1 1 d . . .
H29 H 0.6543 0.9102 0.5535 0.062 Uiso 1 1 calc R U .
N30 N 0.6124(3) 0.8686(3) 0.5124(3) 0.040(2) Uani 1 1 d . . .
N31 N 0.6004(3) 0.8980(3) 0.5003(4) 0.046(2) Uani 1 1 d . . .
H31 H 0.6145 0.9245 0.5104 0.055 Uiso 1 1 calc R U .
C32 C 0.5665(3) 0.8847(3) 0.4726(4) 0.038(2) Uani 1 1 d . . .
O33 O 0.5454(2) 0.8467(2) 0.4595(3) 0.0318(15) Uani 1 1 d . . .
N34 N 0.5551(3) 0.9142(3) 0.4601(4) 0.047(2) Uani 1 1 d . . .
H34 H 0.5708 0.9413 0.4675 0.056 Uiso 1 1 calc R U .
N35 N 0.5176(3) 0.8987(3) 0.4352(3) 0.037(2) Uani 1 1 d . . .
C36 C 0.5048(4) 0.9259(3) 0.4281(4) 0.044(3) Uani 1 1 d . . .
H36 H 0.5232 0.9544 0.4383 0.053 Uiso 1 1 calc R U .
C37 C 0.4660(4) 0.9173(4) 0.4067(4) 0.041(2) Uani 1 1 d . . .
C38 C 0.4603(4) 0.9528(4) 0.3978(5) 0.049(3) Uani 1 1 d . . .
H38 H 0.4834 0.9807 0.4040 0.059 Uiso 1 1 calc R U .
C39 C 0.4233(5) 0.9485(4) 0.3807(5) 0.059(4) Uani 1 1 d . . .
H39 H 0.4198 0.9728 0.3777 0.071 Uiso 1 1 calc R U .
C40 C 0.3909(4) 0.9086(4) 0.3677(5) 0.050(3) Uani 1 1 d . . .
H40 H 0.3658 0.9057 0.3533 0.059 Uiso 1 1 calc R U .
C41 C 0.3948(3) 0.8730(3) 0.3755(4) 0.042(3) Uani 1 1 d . . .
H41 H 0.3721 0.8456 0.3668 0.050 Uiso 1 1 calc R U .
C42 C 0.4314(3) 0.8764(3) 0.3958(3) 0.029(2) Uani 1 1 d . . .
O43 O 0.4335(2) 0.8409(2) 0.4051(3) 0.0341(16) Uani 1 1 d . . .
O44 O 0.4681(3) 0.6963(3) 0.5948(3) 0.065(3) Uani 1 1 d . . .
H44A H 0.4431 0.6755 0.6102 0.098 Uiso 1 1 calc R U .
H44B H 0.4840 0.7244 0.6070 0.098 Uiso 1 1 calc R U .
O45 O 0.4976(3) 0.6370(3) 0.5911(3) 0.056(2) Uani 1 1 d . . .
H45A H 0.4800 0.6068 0.5922 0.083 Uiso 1 1 calc R U .
H45B H 0.5175 0.6516 0.6152 0.083 Uiso 1 1 calc R U .
O46 O 0.5587(3) 0.7176(3) 0.5653(3) 0.052(2) Uani 1 1 d . . .
H46A H 0.5707 0.7027 0.5806 0.078 Uiso 1 1 calc R U .
H46B H 0.5731 0.7479 0.5660 0.078 Uiso 1 1 calc R U .
O47 O 0.4230(2) 0.6710(2) 0.5097(2) 0.0305(14) Uani 1 1 d . . .
H47 H 0.4046 0.6702 0.5360 0.037 Uiso 1 1 calc R U .
O48 O 0.5070(2) 0.7508(2) 0.5068(2) 0.0306(15) Uani 1 1 d . . .
H48 H 0.5035 0.7654 0.5346 0.037 Uiso 1 1 calc R U .
O49 O 0.51297(19) 0.7736(2) 0.4117(2) 0.0280(14) Uani 1 1 d . . .
H49 H 0.5164 0.7601 0.3830 0.034 Uiso 1 1 calc R U .
O50 O 0.4851(3) 0.7910(3) 0.3199(3) 0.061(2) Uani 1 1 d . . .
H50A H 0.4608 0.7640 0.3133 0.092 Uiso 1 1 calc R U .
H50B H 0.5072 0.8043 0.2975 0.092 Uiso 1 1 calc R U .
O51 O 0.5632(2) 0.8652(3) 0.3673(3) 0.055(2) Uani 1 1 d . . .
H51A H 0.5739 0.8514 0.3479 0.082 Uiso 1 1 calc R U .
H51B H 0.5811 0.8942 0.3758 0.082 Uiso 1 1 calc R U .
O52 O 0.4941(3) 0.8726(3) 0.3305(3) 0.0463(19) Uani 1 1 d . . .
H52A H 0.4705 0.8632 0.3100 0.069 Uiso 1 1 calc R U .
H52B H 0.5189 0.8997 0.3261 0.069 Uiso 1 1 calc R U .
O53 O 0.4250(2) 0.7610(2) 0.3969(3) 0.0310(15) Uani 1 1 d . . .
H53 H 0.4107 0.7460 0.3675 0.037 Uiso 1 1 calc R U .
O54 O 0.45872(19) 0.79713(19) 0.4701(2) 0.0281(14) Uani 1 1 d . . .
H54 H 0.4735 0.8122 0.4993 0.034 Uiso 1 1 calc R U .
O55 O 0.3333 0.6667 0.3375(6) 0.066(4) Uani 1 3 d S T P
H55A H 0.3329 0.6892 0.3211 0.099 Uiso 0.3333 1 calc R U P
H55B H 0.3337 0.6441 0.3211 0.099 Uiso 0.3333 1 calc R U P
O56 O 0.33624(19) 0.6194(2) 0.4751(2) 0.0281(14) Uani 1 1 d . . .
H56 H 0.3359 0.6275 0.5082 0.034 Uiso 1 1 calc R U .
O57 O 0.3970(2) 0.6677(2) 0.4072(2) 0.0285(14) Uani 1 1 d . . .
H57 H 0.4050 0.6680 0.3740 0.034 Uiso 1 1 calc R U .
O58 O 0.46833(19) 0.67313(19) 0.4460(2) 0.0278(14) Uani 1 1 d . . .
H58 H 0.4871 0.6742 0.4199 0.033 Uiso 1 1 calc R U .
N60 N 0.5359(7) 0.8666(6) 0.1528(6) 0.217(9) Uani 1 1 d D U .
C61 C 0.5162(10) 0.8924(9) 0.1745(7) 0.212(10) Uani 1 1 d D U .
H61A H 0.4863 0.8723 0.1836 0.255 Uiso 1 1 calc R U .
H61B H 0.5323 0.9068 0.2030 0.255 Uiso 1 1 calc R U .
C62 C 0.5169(15) 0.9254(11) 0.1421(10) 0.247(17) Uani 1 1 d D U .
H62A H 0.5042 0.9405 0.1576 0.370 Uiso 1 1 calc R U .
H62B H 0.5465 0.9458 0.1335 0.370 Uiso 1 1 calc R U .
H62C H 0.5004 0.9112 0.1141 0.370 Uiso 1 1 calc R U .
C63 C 0.5794(10) 0.8982(10) 0.1306(9) 0.247(12) Uani 1 1 d D U .
H63A H 0.5910 0.8816 0.1153 0.297 Uiso 1 1 calc R U .
H63B H 0.5747 0.9148 0.1064 0.297 Uiso 1 1 calc R U .
C64 C 0.6123(12) 0.9289(14) 0.1646(15) 0.31(2) Uani 1 1 d D U .
H64A H 0.6389 0.9478 0.1481 0.468 Uiso 1 1 calc R U .
H64B H 0.6015 0.9461 0.1795 0.468 Uiso 1 1 calc R U .
H64C H 0.6177 0.9128 0.1884 0.468 Uiso 1 1 calc R U .
C65 C 0.5412(11) 0.8403(9) 0.1918(8) 0.229(11) Uani 1 1 d D U .
H65A H 0.5628 0.8603 0.2141 0.275 Uiso 1 1 calc R U .
H65B H 0.5138 0.8242 0.2086 0.275 Uiso 1 1 calc R U .
C66 C 0.5548(18) 0.8091(14) 0.1751(14) 0.299(19) Uani 1 1 d D U .
H66A H 0.5575 0.7937 0.2017 0.449 Uiso 1 1 calc R U .
H66B H 0.5333 0.7886 0.1536 0.449 Uiso 1 1 calc R U .
H66C H 0.5824 0.8247 0.1591 0.449 Uiso 1 1 calc R U .
C67 C 0.5050(10) 0.8364(9) 0.1148(8) 0.217(11) Uani 1 1 d D U .
H67A H 0.5055 0.8537 0.0879 0.261 Uiso 1 1 calc R U .
H67B H 0.5151 0.8169 0.1041 0.261 Uiso 1 1 calc R U .
C68 C 0.4594(12) 0.8101(15) 0.1328(14) 0.32(3) Uani 1 1 d D U .
H68A H 0.4409 0.7915 0.1081 0.482 Uiso 1 1 calc R U .
H68B H 0.4588 0.7926 0.1591 0.482 Uiso 1 1 calc R U .
H68C H 0.4491 0.8293 0.1429 0.482 Uiso 1 1 calc R U .
O72 O 0.6799(5) 0.9755(5) 0.2684(5) 0.110(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Gd1 O58 72.8(2) . .
O1 Gd1 O47 70.9(2) . .
O58 Gd1 O47 61.3(2) . .
O1 Gd1 O44 106.0(3) . .
O58 Gd1 O44 131.4(3) . .
O47 Gd1 O44 72.3(3) . .
O1 Gd1 O46 136.7(3) . .
O58 Gd1 O46 135.5(3) . .
O47 Gd1 O46 145.9(3) . .
O44 Gd1 O46 79.3(3) . .
O1 Gd1 O48 142.4(2) . .
O58 Gd1 O48 76.5(2) . .
O47 Gd1 O48 75.5(2) . .
O44 Gd1 O48 78.7(3) . .
O46 Gd1 O48 80.9(3) . .
O1 Gd1 O45 74.1(3) . .
O58 Gd1 O45 144.6(3) . .
O47 Gd1 O45 118.0(3) . .
O44 Gd1 O45 70.4(3) . .
O46 Gd1 O45 67.4(3) . .
O48 Gd1 O45 138.8(3) . .
O1 Gd1 O11 120.7(2) . .
O58 Gd1 O11 67.1(2) . .
O47 Gd1 O11 119.7(2) . .
O44 Gd1 O11 133.2(3) . .
O46 Gd1 O11 68.6(3) . .
O48 Gd1 O11 63.8(2) . .
O45 Gd1 O11 122.1(3) . .
O1 Gd1 N8 70.4(3) . .
O58 Gd1 N8 81.7(3) . .
O47 Gd1 N8 132.6(3) . .
O44 Gd1 N8 145.3(3) . .
O46 Gd1 N8 81.4(3) . .
O48 Gd1 N8 126.0(3) . .
O45 Gd1 N8 75.7(3) . .
O11 Gd1 N8 62.2(3) . .
O1 Gd1 Gd6 99.73(16) . .
O58 Gd1 Gd6 42.62(15) . .
O47 Gd1 Gd6 42.32(16) . .
O44 Gd1 Gd6 92.7(2) . .
O46 Gd1 Gd6 123.2(2) . .
O48 Gd1 Gd6 42.72(15) . .
O45 Gd1 Gd6 159.0(2) . .
O11 Gd1 Gd6 78.58(15) . .
N8 Gd1 Gd6 121.9(2) . .
O1 Gd1 Gd4 40.04(16) . .
O58 Gd1 Gd4 41.14(15) . .
O47 Gd1 Gd4 41.00(16) . .
O44 Gd1 Gd4 107.4(2) . .
O46 Gd1 Gd4 172.9(2) . .
O48 Gd1 Gd4 102.44(15) . .
O45 Gd1 Gd4 112.3(2) . .
O11 Gd1 Gd4 107.10(16) . .
N8 Gd1 Gd4 91.63(19) . .
Gd6 Gd1 Gd4 59.726(13) . .
O22 Gd2 O21 113.2(3) . .
O22 Gd2 O48 88.6(3) . .
O21 Gd2 O48 156.9(2) . .
O22 Gd2 O49 157.6(3) . .
O21 Gd2 O49 87.7(3) . .
O48 Gd2 O49 72.1(2) . .
O22 Gd2 O33 124.8(3) . .
O21 Gd2 O33 75.6(2) . .
O48 Gd2 O33 85.9(2) . .
O49 Gd2 O33 66.3(2) . .
O22 Gd2 O11 75.0(3) . .
O21 Gd2 O11 125.5(3) . .
O48 Gd2 O11 65.7(2) . .
O49 Gd2 O11 86.6(2) . .
O33 Gd2 O11 146.0(2) . .
O22 Gd2 N13 75.1(3) . .
O21 Gd2 N13 68.7(3) . .
O48 Gd2 N13 127.4(3) . .
O49 Gd2 N13 107.4(3) . .
O33 Gd2 N13 144.0(3) . .
O11 Gd2 N13 61.8(3) . .
O22 Gd2 N30 67.7(3) . .
O21 Gd2 N30 76.6(3) . .
O48 Gd2 N30 106.8(3) . .
O49 Gd2 N30 127.9(2) . .
O33 Gd2 N30 61.7(2) . .
O11 Gd2 N30 142.3(3) . .
N13 Gd2 N30 112.0(3) . .
O22 Gd2 Gd6 123.6(2) . .
O21 Gd2 Gd6 123.2(2) . .
O48 Gd2 Gd6 35.97(16) . .
O49 Gd2 Gd6 36.14(16) . .
O33 Gd2 Gd6 73.61(15) . .
O11 Gd2 Gd6 72.44(15) . .
N13 Gd2 Gd6 123.51(19) . .
N30 Gd2 Gd6 124.5(2) . .
O53 Gd3 O43 70.6(2) . .
O53 Gd3 O51 147.6(3) . .
O43 Gd3 O51 136.1(3) . .
O53 Gd3 O54 61.6(2) . .
O43 Gd3 O54 73.2(2) . .
O51 Gd3 O54 134.1(3) . .
O53 Gd3 O49 77.0(2) . .
O43 Gd3 O49 143.1(2) . .
O51 Gd3 O49 80.6(3) . .
O54 Gd3 O49 76.1(2) . .
O53 Gd3 O52 111.9(3) . .
O43 Gd3 O52 72.2(2) . .
O51 Gd3 O52 71.6(3) . .
O54 Gd3 O52 144.7(2) . .
O49 Gd3 O52 138.5(2) . .
O53 Gd3 O50 73.7(3) . .
O43 Gd3 O50 111.0(3) . .
O51 Gd3 O50 78.1(3) . .
O54 Gd3 O50 130.9(3) . .
O49 Gd3 O50 75.2(3) . .
O52 Gd3 O50 69.5(3) . .
O53 Gd3 O33 121.3(2) . .
O43 Gd3 O33 118.9(2) . .
O51 Gd3 O33 67.4(3) . .
O54 Gd3 O33 67.0(2) . .
O49 Gd3 O33 64.9(2) . .
O52 Gd3 O33 126.3(3) . .
O50 Gd3 O33 130.1(3) . .
O53 Gd3 N35 133.3(3) . .
O43 Gd3 N35 69.5(3) . .
O51 Gd3 N35 79.1(3) . .
O54 Gd3 N35 84.2(3) . .
O49 Gd3 N35 127.1(2) . .
O52 Gd3 N35 77.5(3) . .
O50 Gd3 N35 144.4(3) . .
O33 Gd3 N35 62.2(2) . .
O53 Gd3 Gd6 43.00(16) . .
O43 Gd3 Gd6 100.28(16) . .
O51 Gd3 Gd6 123.0(2) . .
O54 Gd3 Gd6 42.80(14) . .
O49 Gd3 Gd6 42.81(15) . .
O52 Gd3 Gd6 153.3(2) . .
O50 Gd3 Gd6 90.6(2) . .
O33 Gd3 Gd6 80.07(15) . .
N35 Gd3 Gd6 124.8(2) . .
O53 Gd3 Gd4 42.68(16) . 2_665
O43 Gd3 Gd4 39.45(16) . 2_665
O51 Gd3 Gd4 169.3(2) . 2_665
O54 Gd3 Gd4 40.56(15) . 2_665
O49 Gd3 Gd4 103.79(15) . 2_665
O52 Gd3 Gd4 109.20(18) . 2_665
O50 Gd3 Gd4 112.3(2) . 2_665
O33 Gd3 Gd4 105.37(16) . 2_665
N35 Gd3 Gd4 90.6(2) . 2_665
Gd6 Gd3 Gd4 61.012(13) . 2_665
O56 Gd4 O43 135.8(2) . 3_565
O56 Gd4 O57 72.2(2) . .
O43 Gd4 O57 108.5(2) 3_565 .
O56 Gd4 O1 122.8(2) . .
O43 Gd4 O1 87.3(2) 3_565 .
O57 Gd4 O1 137.9(2) . .
O56 Gd4 O54 73.7(2) . 3_565
O43 Gd4 O54 74.1(2) 3_565 3_565
O57 Gd4 O54 130.4(2) . 3_565
O1 Gd4 O54 91.2(2) . 3_565
O56 Gd4 O47 74.4(2) . .
O43 Gd4 O47 149.7(2) 3_565 .
O57 Gd4 O47 79.4(2) . .
O1 Gd4 O47 69.6(2) . .
O54 Gd4 O47 123.8(2) 3_565 .
O56 Gd4 O58 123.6(2) . .
O43 Gd4 O58 95.0(2) 3_565 .
O57 Gd4 O58 68.7(2) . .
O1 Gd4 O58 71.3(2) . .
O54 Gd4 O58 160.0(2) 3_565 .
O47 Gd4 O58 59.9(2) . .
O56 Gd4 O53 69.0(2) . 3_565
O43 Gd4 O53 68.8(2) 3_565 3_565
O57 Gd4 O53 74.6(2) . 3_565
O1 Gd4 O53 146.1(2) . 3_565
O54 Gd4 O53 60.0(2) 3_565 3_565
O47 Gd4 O53 140.0(2) . 3_565
O58 Gd4 O53 132.3(2) . 3_565
O56 Gd4 Gd6 82.11(15) . .
O43 Gd4 Gd6 129.08(17) 3_565 .
O57 Gd4 Gd6 41.90(16) . .
O1 Gd4 Gd6 97.76(16) . .
O54 Gd4 Gd6 155.31(15) 3_565 .
O47 Gd4 Gd6 41.55(16) . .
O58 Gd4 Gd6 41.87(14) . .
O53 Gd4 Gd6 115.89(15) 3_565 .
O56 Gd4 Gd6 39.37(15) . 3_565
O43 Gd4 Gd6 97.62(16) 3_565 3_565
O57 Gd4 Gd6 91.84(15) . 3_565
O1 Gd4 Gd6 125.44(17) . 3_565
O54 Gd4 Gd6 40.61(14) 3_565 3_565
O47 Gd4 Gd6 111.53(15) . 3_565
O58 Gd4 Gd6 159.40(14) . 3_565
O53 Gd4 Gd6 41.19(16) 3_565 3_565
Gd6 Gd4 Gd6 118.513(16) . 3_565
O56 Gd4 Gd3 96.80(15) . 3_565
O43 Gd4 Gd3 40.04(16) 3_565 3_565
O57 Gd4 Gd3 110.21(16) . 3_565
O1 Gd4 Gd3 106.67(16) . 3_565
O54 Gd4 Gd3 40.96(16) 3_565 3_565
O47 Gd4 Gd3 164.75(16) . 3_565
O58 Gd4 Gd3 134.05(16) . 3_565
O53 Gd4 Gd3 39.96(14) 3_565 3_565
Gd6 Gd4 Gd3 151.18(2) . 3_565
Gd6 Gd4 Gd3 57.762(12) 3_565 3_565
O56 Gd4 Gd1 113.58(16) . .
O43 Gd4 Gd1 109.97(16) 3_565 .
O57 Gd4 Gd1 98.97(16) . .
O1 Gd4 Gd1 39.43(16) . .
O54 Gd4 Gd1 127.58(16) 3_565 .
O47 Gd4 Gd1 40.03(15) . .
O58 Gd4 Gd1 39.94(16) . .
O53 Gd4 Gd1 172.18(16) 3_565 .
Gd6 Gd4 Gd1 58.378(13) . .
Gd6 Gd4 Gd1 145.07(2) 3_565 .
Gd3 Gd4 Gd1 143.176(16) 3_565 .
O57 Gd5 O57 117.71(9) 2_665 3_565
O57 Gd5 O57 117.71(9) 2_665 .
O57 Gd5 O57 117.71(9) 3_565 .
O57 Gd5 O55 81.21(17) 2_665 .
O57 Gd5 O55 81.21(17) 3_565 .
O57 Gd5 O55 81.21(17) . .
O57 Gd5 O56 146.4(2) 2_665 .
O57 Gd5 O56 76.2(2) 3_565 .
O57 Gd5 O56 73.4(2) . .
O55 Gd5 O56 132.31(16) . .
O57 Gd5 O56 76.2(2) 2_665 3_565
O57 Gd5 O56 73.4(2) 3_565 3_565
O57 Gd5 O56 146.4(2) . 3_565
O55 Gd5 O56 132.31(16) . 3_565
O56 Gd5 O56 79.6(2) . 3_565
O57 Gd5 O56 73.4(2) 2_665 2_665
O57 Gd5 O56 146.4(2) 3_565 2_665
O57 Gd5 O56 76.2(2) . 2_665
O55 Gd5 O56 132.31(16) . 2_665
O56 Gd5 O56 79.6(2) . 2_665
O56 Gd5 O56 79.6(2) 3_565 2_665
O57 Gd5 Gd6 38.92(16) 2_665 2_665
O57 Gd5 Gd6 91.41(15) 3_565 2_665
O57 Gd5 Gd6 150.88(16) . 2_665
O55 Gd5 Gd6 105.200(16) . 2_665
O56 Gd5 Gd6 116.67(15) . 2_665
O56 Gd5 Gd6 38.09(15) 3_565 2_665
O56 Gd5 Gd6 78.97(15) 2_665 2_665
O57 Gd5 Gd6 150.88(16) 2_665 3_565
O57 Gd5 Gd6 38.92(16) 3_565 3_565
O57 Gd5 Gd6 91.41(15) . 3_565
O55 Gd5 Gd6 105.200(16) . 3_565
O56 Gd5 Gd6 38.10(15) . 3_565
O56 Gd5 Gd6 78.97(15) 3_565 3_565
O56 Gd5 Gd6 116.67(15) 2_665 3_565
Gd6 Gd5 Gd6 113.384(13) 2_665 3_565
O57 Gd5 Gd6 91.41(15) 2_665 .
O57 Gd5 Gd6 150.88(16) 3_565 .
O57 Gd5 Gd6 38.92(16) . .
O55 Gd5 Gd6 105.199(16) . .
O56 Gd5 Gd6 78.97(15) . .
O56 Gd5 Gd6 116.67(16) 3_565 .
O56 Gd5 Gd6 38.09(15) 2_665 .
Gd6 Gd5 Gd6 113.384(13) 2_665 .
Gd6 Gd5 Gd6 113.384(13) 3_565 .
O57 Gd5 Gd4 37.04(16) 2_665 2_665
O57 Gd5 Gd4 148.55(15) 3_565 2_665
O57 Gd5 Gd4 93.74(16) . 2_665
O55 Gd5 Gd4 105.197(15) . 2_665
O56 Gd5 Gd4 115.96(16) . 2_665
O56 Gd5 Gd4 80.27(15) 3_565 2_665
O56 Gd5 Gd4 37.04(15) 2_665 2_665
Gd6 Gd5 Gd4 57.142(10) 2_665 2_665
Gd6 Gd5 Gd4 149.60(3) 3_565 2_665
Gd6 Gd5 Gd4 58.256(10) . 2_665
O57 Gd5 Gd4 93.74(16) 2_665 3_565
O57 Gd5 Gd4 37.04(16) 3_565 3_565
O57 Gd5 Gd4 148.55(15) . 3_565
O55 Gd5 Gd4 105.197(15) . 3_565
O56 Gd5 Gd4 80.27(14) . 3_565
O56 Gd5 Gd4 37.04(15) 3_565 3_565
O56 Gd5 Gd4 115.97(16) 2_665 3_565
Gd6 Gd5 Gd4 58.261(10) 2_665 3_565
Gd6 Gd5 Gd4 57.138(10) 3_565 3_565
Gd6 Gd5 Gd4 149.60(3) . 3_565
Gd4 Gd5 Gd4 113.390(12) 2_665 3_565
O56 Gd6 O47 76.1(2) 2_665 .
O56 Gd6 O49 144.0(2) 2_665 .
O47 Gd6 O49 138.9(2) . .
O56 Gd6 O48 123.0(2) 2_665 .
O47 Gd6 O48 76.2(2) . .
O49 Gd6 O48 72.3(2) . .
O56 Gd6 O54 73.8(2) 2_665 .
O47 Gd6 O54 123.1(2) . .
O49 Gd6 O54 77.3(2) . .
O48 Gd6 O54 81.5(2) . .
O56 Gd6 O58 126.9(2) 2_665 .
O47 Gd6 O58 60.9(2) . .
O49 Gd6 O58 86.6(2) . .
O48 Gd6 O58 76.9(2) . .
O54 Gd6 O58 156.2(2) . .
O56 Gd6 O57 74.5(2) 2_665 .
O47 Gd6 O57 79.7(2) . .
O49 Gd6 O57 113.0(2) . .
O48 Gd6 O57 144.6(2) . .
O54 Gd6 O57 133.7(2) . .
O58 Gd6 O57 68.8(2) . .
O56 Gd6 O53 70.5(2) 2_665 .
O47 Gd6 O53 143.2(2) . .
O49 Gd6 O53 77.0(2) . .
O48 Gd6 O53 135.9(2) . .
O54 Gd6 O53 61.2(2) . .
O58 Gd6 O53 132.1(2) . .
O57 Gd6 O53 76.9(2) . .
O56 Gd6 Gd3 100.28(15) 2_665 .
O47 Gd6 Gd3 165.59(16) . .
O49 Gd6 Gd3 43.82(15) . .
O48 Gd6 Gd3 94.84(16) . .
O54 Gd6 Gd3 43.26(16) . .
O58 Gd6 Gd3 128.67(16) . .
O57 Gd6 Gd3 113.10(15) . .
O53 Gd6 Gd3 41.95(15) . .
O56 Gd6 Gd1 116.45(16) 2_665 .
O47 Gd6 Gd1 42.18(15) . .
O49 Gd6 Gd1 96.98(15) . .
O48 Gd6 Gd1 43.70(15) . .
O54 Gd6 Gd1 122.22(16) . .
O58 Gd6 Gd1 42.09(16) . .
O57 Gd6 Gd1 101.86(15) . .
O53 Gd6 Gd1 172.52(16) . .
Gd3 Gd6 Gd1 134.837(17) . .
O56 Gd6 Gd4 84.76(15) 2_665 .
O47 Gd6 Gd4 42.43(16) . .
O49 Gd6 Gd4 125.02(15) . .
O48 Gd6 Gd4 105.58(15) . .
O54 Gd6 Gd4 157.56(15) . .
O58 Gd6 Gd4 42.61(14) . .
O57 Gd6 Gd4 41.31(15) . .
O53 Gd6 Gd4 117.91(15) . .
Gd3 Gd6 Gd4 151.90(2) . .
Gd1 Gd6 Gd4 61.896(13) . .
O56 Gd6 Gd4 39.41(15) 2_665 2_665
O47 Gd6 Gd4 112.77(15) . 2_665
O49 Gd6 Gd4 105.00(15) . 2_665
O48 Gd6 Gd4 117.95(15) . 2_665
O54 Gd6 Gd4 40.62(15) . 2_665
O58 Gd6 Gd4 163.14(14) . 2_665
O57 Gd6 Gd4 95.09(15) . 2_665
O53 Gd6 Gd4 42.95(16) . 2_665
Gd3 Gd6 Gd4 61.224(12) . 2_665
Gd1 Gd6 Gd4 144.28(2) . 2_665
Gd4 Gd6 Gd4 121.482(16) . 2_665
C1 O1 Gd1 128.5(6) . .
C1 O1 Gd4 129.7(6) . .
Gd1 O1 Gd4 100.5(2) . .
O1 C1 C2 120.0(9) . .
O1 C1 C6 121.4(10) . .
C2 C1 C6 118.7(9) . .
C3 C2 C1 121.0(10) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C4 C3 C2 120.5(11) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 119.4(11) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 121.2(11) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C1 C6 C5 119.0(11) . .
C1 C6 C7 125.4(9) . .
C5 C6 C7 115.5(10) . .
N8 C7 C6 125.3(9) . .
N8 C7 H7 117.3 . .
C6 C7 H7 117.3 . .
C7 N8 N9 116.0(8) . .
C7 N8 Gd1 127.4(7) . .
N9 N8 Gd1 115.8(6) . .
C10 N9 N8 117.5(8) . .
C10 N9 H9 121.3 . .
N8 N9 H9 121.3 . .
O11 C10 N12 122.0(10) . .
O11 C10 N9 119.9(10) . .
N12 C10 N9 118.0(9) . .
C10 O11 Gd2 122.3(7) . .
C10 O11 Gd1 120.3(7) . .
Gd2 O11 Gd1 111.6(2) . .
C10 N12 N13 116.9(8) . .
C10 N12 H12 121.5 . .
N13 N12 H12 121.5 . .
C14 N13 N12 114.9(9) . .
C14 N13 Gd2 129.5(8) . .
N12 N13 Gd2 114.7(6) . .
N13 C14 C15 125.5(10) . .
N13 C14 H14 117.3 . .
C15 C14 H14 117.3 . .
C14 C15 C20 125.4(10) . .
C14 C15 C16 117.2(11) . .
C20 C15 C16 117.4(11) . .
C17 C16 C15 122.1(13) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C16 C17 C18 119.6(12) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 120.8(14) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C20 120.8(13) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
O21 C20 C19 120.2(10) . .
O21 C20 C15 120.5(10) . .
C19 C20 C15 119.2(10) . .
C20 O21 Gd2 141.8(7) . .
C23 O22 Gd2 142.6(8) . .
O22 C23 C24 120.5(11) . .
O22 C23 C28 121.5(10) . .
C24 C23 C28 118.0(11) . .
C25 C24 C23 120.6(14) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C26 C25 C24 122.1(15) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C25 C26 C27 118.8(12) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
C26 C27 C28 122.4(13) . .
C26 C27 H27 118.8 . .
C28 C27 H27 118.8 . .
C27 C28 C23 118.1(12) . .
C27 C28 C29 118.2(11) . .
C23 C28 C29 123.7(11) . .
N30 C29 C28 125.4(11) . .
N30 C29 H29 117.3 . .
C28 C29 H29 117.3 . .
C29 N30 N31 115.0(9) . .
C29 N30 Gd2 130.9(8) . .
N31 N30 Gd2 113.9(6) . .
C32 N31 N30 117.4(8) . .
C32 N31 H31 121.3 . .
N30 N31 H31 121.3 . .
O33 C32 N31 121.4(9) . .
O33 C32 N34 121.4(10) . .
N31 C32 N34 117.1(9) . .
C32 O33 Gd2 123.1(6) . .
C32 O33 Gd3 119.8(7) . .
Gd2 O33 Gd3 111.9(2) . .
C32 N34 N35 115.9(9) . .
C32 N34 H34 122.0 . .
N35 N34 H34 122.0 . .
C36 N35 N34 115.2(9) . .
C36 N35 Gd3 127.4(7) . .
N34 N35 Gd3 116.1(6) . .
N35 C36 C37 126.3(10) . .
N35 C36 H36 116.9 . .
C37 C36 H36 116.9 . .
C42 C37 C36 126.0(10) . .
C42 C37 C38 116.8(10) . .
C36 C37 C38 117.0(10) . .
C39 C38 C37 122.8(12) . .
C39 C38 H38 118.6 . .
C37 C38 H38 118.6 . .
C38 C39 C40 119.4(11) . .
C38 C39 H39 120.3 . .
C40 C39 H39 120.3 . .
C39 C40 C41 119.9(12) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C42 121.3(11) . .
C40 C41 H41 119.3 . .
C42 C41 H41 119.3 . .
O43 C42 C41 120.0(9) . .
O43 C42 C37 120.6(9) . .
C41 C42 C37 119.4(9) . .
C42 O43 Gd4 127.2(6) . 2_665
C42 O43 Gd3 130.6(6) . .
Gd4 O43 Gd3 100.5(2) 2_665 .
Gd1 O44 H44A 120.0 . .
Gd1 O44 H44B 120.0 . .
H44A O44 H44B 120.0 . .
Gd1 O45 H45A 120.0 . .
Gd1 O45 H45B 120.0 . .
H45A O45 H45B 120.0 . .
Gd1 O46 H46A 120.0 . .
Gd1 O46 H46B 120.0 . .
H46A O46 H46B 120.0 . .
Gd1 O47 Gd6 95.5(2) . .
Gd1 O47 Gd4 99.0(2) . .
Gd6 O47 Gd4 96.0(2) . .
Gd1 O47 H47 120.3 . .
Gd6 O47 H47 120.3 . .
Gd4 O47 H47 120.3 . .
Gd2 O48 Gd6 108.2(3) . .
Gd2 O48 Gd1 117.2(3) . .
Gd6 O48 Gd1 93.6(2) . .
Gd2 O48 H48 112.1 . .
Gd6 O48 H48 112.1 . .
Gd1 O48 H48 112.1 . .
Gd6 O49 Gd2 107.4(3) . .
Gd6 O49 Gd3 93.4(2) . .
Gd2 O49 Gd3 116.0(2) . .
Gd6 O49 H49 112.8 . .
Gd2 O49 H49 112.8 . .
Gd3 O49 H49 112.8 . .
Gd3 O50 H50A 120.0 . .
Gd3 O50 H50B 120.0 . .
H50A O50 H50B 120.0 . .
Gd3 O51 H51A 120.0 . .
Gd3 O51 H51B 120.0 . .
H51A O51 H51B 120.0 . .
Gd3 O52 H52A 120.0 . .
Gd3 O52 H52B 120.0 . .
H52A O52 H52B 120.0 . .
Gd3 O53 Gd6 95.1(2) . .
Gd3 O53 Gd4 97.4(2) . 2_665
Gd6 O53 Gd4 95.9(3) . 2_665
Gd3 O53 H53 120.8 . .
Gd6 O53 H53 120.8 . .
Gd4 O53 H53 120.8 2_665 .
Gd6 O54 Gd4 98.8(2) . 2_665
Gd6 O54 Gd3 93.9(2) . .
Gd4 O54 Gd3 98.5(2) 2_665 .
Gd6 O54 H54 120.1 . .
Gd4 O54 H54 120.1 2_665 .
Gd3 O54 H54 120.1 . .
Gd5 O55 H55A 120.0 . .
Gd5 O55 H55B 120.0 . .
H55A O55 H55B 120.0 . .
Gd6 O56 Gd4 101.2(2) 3_565 .
Gd6 O56 Gd5 103.5(2) 3_565 .
Gd4 O56 Gd5 105.6(3) . .
Gd6 O56 H56 115.0 3_565 .
Gd4 O56 H56 115.0 . .
Gd5 O56 H56 115.0 . .
Gd5 O57 Gd4 107.4(2) . .
Gd5 O57 Gd6 104.2(2) . .
Gd4 O57 Gd6 96.8(2) . .
Gd5 O57 H57 115.4 . .
Gd4 O57 H57 115.4 . .
Gd6 O57 H57 115.4 . .
Gd1 O58 Gd6 95.3(2) . .
Gd1 O58 Gd4 98.9(2) . .
Gd6 O58 Gd4 95.5(2) . .
Gd1 O58 H58 120.4 . .
Gd6 O58 H58 120.4 . .
Gd4 O58 H58 120.4 . .
C65 N60 C63 111.1(10) . .
C65 N60 C67 110.4(10) . .
C63 N60 C67 109.6(10) . .
C65 N60 C61 108.1(10) . .
C63 N60 C61 108.9(10) . .
C67 N60 C61 108.8(10) . .
C62 C61 N60 113.1(16) . .
C62 C61 H61A 109.0 . .
N60 C61 H61A 109.0 . .
C62 C61 H61B 109.0 . .
N60 C61 H61B 109.0 . .
H61A C61 H61B 107.8 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 C63 N60 114.2(17) . .
C64 C63 H63A 108.7 . .
N60 C63 H63A 108.7 . .
C64 C63 H63B 108.7 . .
N60 C63 H63B 108.7 . .
H63A C63 H63B 107.6 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 C65 N60 114.4(17) . .
C66 C65 H65A 108.7 . .
N60 C65 H65A 108.7 . .
C66 C65 H65B 108.7 . .
N60 C65 H65B 108.7 . .
H65A C65 H65B 107.6 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 C67 N60 111.7(17) . .
C68 C67 H67A 109.3 . .
N60 C67 H67A 109.3 . .
C68 C67 H67B 109.3 . .
N60 C67 H67B 109.3 . .
H67A C67 H67B 107.9 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.372(7) .
Gd1 O58 2.386(7) .
Gd1 O47 2.391(6) .
Gd1 O44 2.410(9) .
Gd1 O46 2.427(8) .
Gd1 O48 2.454(6) .
Gd1 O45 2.504(9) .
Gd1 O11 2.544(7) .
Gd1 N8 2.566(8) .
Gd1 Gd6 3.5445(7) .
Gd1 Gd4 3.6717(7) .
Gd2 O22 2.247(7) .
Gd2 O21 2.271(8) .
Gd2 O48 2.402(7) .
Gd2 O49 2.427(6) .
Gd2 O33 2.464(6) .
Gd2 O11 2.465(7) .
Gd2 N13 2.623(8) .
Gd2 N30 2.648(9) .
Gd2 Gd6 3.8970(8) .
Gd3 O53 2.374(6) .
Gd3 O43 2.399(7) .
Gd3 O51 2.401(8) .
Gd3 O54 2.430(7) .
Gd3 O49 2.454(6) .
Gd3 O52 2.465(8) .
Gd3 O50 2.477(9) .
Gd3 O33 2.531(7) .
Gd3 N35 2.561(8) .
Gd3 Gd6 3.5382(7) .
Gd3 Gd4 3.6664(7) 2_665
Gd4 O56 2.368(6) .
Gd4 O43 2.369(7) 3_565
Gd4 O57 2.390(6) .
Gd4 O1 2.403(7) .
Gd4 O54 2.410(6) 3_565
Gd4 O47 2.439(7) .
Gd4 O58 2.445(6) .
Gd4 O53 2.506(7) 3_565
Gd4 Gd6 3.5949(7) .
Gd4 Gd6 3.6591(7) 3_565
Gd4 Gd3 3.6665(7) 3_565
Gd5 O57 2.308(6) 2_665
Gd5 O57 2.308(6) 3_565
Gd5 O57 2.308(6) .
Gd5 O55 2.361(17) .
Gd5 O56 2.384(7) .
Gd5 O56 2.384(7) 3_565
Gd5 O56 2.384(7) 2_665
Gd5 Gd6 3.7300(6) 2_665
Gd5 Gd6 3.7300(6) 3_565
Gd5 Gd6 3.7301(6) .
Gd5 Gd4 3.7861(6) 2_665
Gd5 Gd4 3.7861(6) 3_565
Gd6 O56 2.366(6) 2_665
Gd6 O47 2.398(7) .
Gd6 O49 2.409(6) .
Gd6 O48 2.409(7) .
Gd6 O54 2.410(6) .
Gd6 O58 2.410(6) .
Gd6 O57 2.417(7) .
Gd6 O53 2.422(7) .
Gd6 Gd4 3.6590(7) 2_665
O1 C1 1.340(11) .
C1 C2 1.387(15) .
C1 C6 1.397(14) .
C2 C3 1.380(15) .
C2 H2 0.9500 .
C3 C4 1.374(17) .
C3 H3 0.9500 .
C4 C5 1.364(18) .
C4 H4 0.9500 .
C5 C6 1.409(14) .
C5 H5 0.9500 .
C6 C7 1.464(16) .
C7 N8 1.276(13) .
C7 H7 0.9500 .
N8 N9 1.404(12) .
N9 C10 1.358(14) .
N9 H9 0.8800 .
C10 O11 1.265(11) .
C10 N12 1.312(14) .
N12 N13 1.384(13) .
N12 H12 0.8800 .
N13 C14 1.288(14) .
C14 C15 1.409(17) .
C14 H14 0.9500 .
C15 C20 1.420(16) .
C15 C16 1.431(16) .
C16 C17 1.358(19) .
C16 H16 0.9500 .
C17 C18 1.39(2) .
C17 H17 0.9500 .
C18 C19 1.377(18) .
C18 H18 0.9500 .
C19 C20 1.403(17) .
C19 H19 0.9500 .
C20 O21 1.323(12) .
O22 C23 1.328(13) .
C23 C24 1.403(18) .
C23 C28 1.414(16) .
C24 C25 1.384(18) .
C24 H24 0.9500 .
C25 C26 1.35(2) .
C25 H25 0.9500 .
C26 C27 1.37(2) .
C26 H26 0.9500 .
C27 C28 1.414(17) .
C27 H27 0.9500 .
C28 C29 1.414(17) .
C29 N30 1.287(14) .
C29 H29 0.9500 .
N30 N31 1.379(12) .
N31 C32 1.336(14) .
N31 H31 0.8800 .
C32 O33 1.250(12) .
C32 N34 1.367(14) .
N34 N35 1.381(13) .
N34 H34 0.8800 .
N35 C36 1.297(13) .
C36 C37 1.416(16) .
C36 H36 0.9500 .
C37 C42 1.414(15) .
C37 C38 1.420(15) .
C38 C39 1.360(18) .
C38 H38 0.9500 .
C39 C40 1.380(19) .
C39 H39 0.9500 .
C40 C41 1.385(15) .
C40 H40 0.9500 .
C41 C42 1.393(14) .
C41 H41 0.9500 .
C42 O43 1.350(11) .
O43 Gd4 2.369(7) 2_665
O44 H44A 0.9500 .
O44 H44B 0.9500 .
O45 H45A 0.9500 .
O45 H45B 0.9500 .
O46 H46A 0.9500 .
O46 H46B 0.9500 .
O47 H47 1.0000 .
O48 H48 1.0000 .
O49 H49 1.0000 .
O50 H50A 0.9500 .
O50 H50B 0.9500 .
O51 H51A 0.9500 .
O51 H51B 0.9500 .
O52 H52A 0.9500 .
O52 H52B 0.9500 .
O53 Gd4 2.506(7) 2_665
O53 H53 1.0000 .
O54 Gd4 2.410(6) 2_665
O54 H54 1.0000 .
O55 H55A 0.9500 .
O55 H55B 0.9500 .
O56 Gd6 2.366(6) 3_565
O56 H56 1.0000 .
O57 H57 1.0000 .
O58 H58 1.0000 .
N60 C65 1.55(2) .
N60 C63 1.55(2) .
N60 C67 1.55(2) .
N60 C61 1.56(2) .
C61 C62 1.51(2) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.51(3) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.52(3) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.53(3) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
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_4
Gd1 O1 C1 C2 134.4(9) .
Gd4 O1 C1 C2 -61.1(13) .
Gd1 O1 C1 C6 -46.1(13) .
Gd4 O1 C1 C6 118.4(9) .
O1 C1 C2 C3 178.6(11) .
C6 C1 C2 C3 -0.9(17) .
C1 C2 C3 C4 -3(2) .
C2 C3 C4 C5 4(2) .
C3 C4 C5 C6 -1(2) .
O1 C1 C6 C5 -176.1(10) .
C2 C1 C6 C5 3.4(17) .
O1 C1 C6 C7 -0.8(17) .
C2 C1 C6 C7 178.7(11) .
C4 C5 C6 C1 -2(2) .
C4 C5 C6 C7 -178.2(13) .
C1 C6 C7 N8 17(2) .
C5 C6 C7 N8 -167.7(12) .
C6 C7 N8 N9 180.0(11) .
C6 C7 N8 Gd1 11.1(17) .
C7 N8 N9 C10 174.6(10) .
Gd1 N8 N9 C10 -15.2(12) .
N8 N9 C10 O11 -1.2(15) .
N8 N9 C10 N12 -178.8(10) .
N12 C10 O11 Gd2 -13.7(14) .
N9 C10 O11 Gd2 168.9(7) .
N12 C10 O11 Gd1 -164.6(8) .
N9 C10 O11 Gd1 17.9(13) .
O11 C10 N12 N13 0.9(17) .
N9 C10 N12 N13 178.4(10) .
C10 N12 N13 C14 -179.3(11) .
C10 N12 N13 Gd2 10.6(13) .
N12 N13 C14 C15 177.2(11) .
Gd2 N13 C14 C15 -14.5(18) .
N13 C14 C15 C20 -5(2) .
N13 C14 C15 C16 177.6(12) .
C14 C15 C16 C17 179.2(13) .
C20 C15 C16 C17 1.5(19) .
C15 C16 C17 C18 -3(2) .
C16 C17 C18 C19 3(2) .
C17 C18 C19 C20 -1(2) .
C18 C19 C20 O21 -179.3(12) .
C18 C19 C20 C15 -0.1(19) .
C14 C15 C20 O21 1.6(18) .
C16 C15 C20 O21 179.1(11) .
C14 C15 C20 C19 -177.6(12) .
C16 C15 C20 C19 -0.1(17) .
C19 C20 O21 Gd2 -150.3(10) .
C15 C20 O21 Gd2 30.5(18) .
Gd2 O22 C23 C24 -146.5(11) .
Gd2 O22 C23 C28 35.7(19) .
O22 C23 C24 C25 -177.2(15) .
C28 C23 C24 C25 1(2) .
C23 C24 C25 C26 0(3) .
C24 C25 C26 C27 0(3) .
C25 C26 C27 C28 -2(3) .
C26 C27 C28 C23 2(2) .
C26 C27 C28 C29 179.1(16) .
O22 C23 C28 C27 176.1(13) .
C24 C23 C28 C27 -2(2) .
O22 C23 C28 C29 -1(2) .
C24 C23 C28 C29 -178.4(14) .
C27 C28 C29 N30 173.4(14) .
C23 C28 C29 N30 -10(2) .
C28 C29 N30 N31 -178.5(13) .
C28 C29 N30 Gd2 -4(2) .
C29 N30 N31 C32 -174.8(12) .
Gd2 N30 N31 C32 9.7(13) .
N30 N31 C32 O33 2.7(17) .
N30 N31 C32 N34 -178.9(10) .
N31 C32 O33 Gd2 -15.8(15) .
N34 C32 O33 Gd2 165.9(8) .
N31 C32 O33 Gd3 -168.0(9) .
N34 C32 O33 Gd3 13.7(14) .
O33 C32 N34 N35 4.4(17) .
N31 C32 N34 N35 -174.0(10) .
C32 N34 N35 C36 172.5(11) .
C32 N34 N35 Gd3 -19.5(13) .
N34 N35 C36 C37 -175.0(12) .
Gd3 N35 C36 C37 18.6(18) .
N35 C36 C37 C42 11(2) .
N35 C36 C37 C38 -173.3(12) .
C42 C37 C38 C39 1.5(19) .
C36 C37 C38 C39 -174.9(13) .
C37 C38 C39 C40 -6(2) .
C38 C39 C40 C41 5(2) .
C39 C40 C41 C42 -1(2) .
C40 C41 C42 O43 176.8(11) .
C40 C41 C42 C37 -3.1(17) .
C36 C37 C42 O43 -1.1(17) .
C38 C37 C42 O43 -177.1(10) .
C36 C37 C42 C41 178.8(12) .
C38 C37 C42 C41 2.7(16) .
C41 C42 O43 Gd4 -59.7(12) 2_665
C37 C42 O43 Gd4 120.2(9) 2_665
C41 C42 O43 Gd3 138.3(8) .
C37 C42 O43 Gd3 -41.8(13) .
C65 N60 C61 C62 169(3) .
C63 N60 C61 C62 49(3) .
C67 N60 C61 C62 -71(3) .
C65 N60 C63 C64 -57(3) .
C67 N60 C63 C64 -179(3) .
C61 N60 C63 C64 62(3) .
C63 N60 C65 C66 -68(3) .
C67 N60 C65 C66 54(3) .
C61 N60 C65 C66 173(3) .
C65 N60 C67 C68 68(3) .
C63 N60 C67 C68 -170(3) .
C61 N60 C67 C68 -51(3) .
