#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034495.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_7034495
loop_
_publ_author_name
'Dinca, Alina S.'
'Shova, Sergiu'
'Ion, Adrian E.'
'Maxim, Catalin'
'Lloret, Francesc'
'Julve, Miguel'
'Andruh, Marius'
_publ_section_title
;
 Ascorbic acid decomposition into oxalate ions: a simple synthetic route
 towards oxalato-bridged heterometallic 3d-4f clusters.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7148
_journal_page_last               7151
_journal_paper_doi               10.1039/c5dt00778j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C138 H138 Cu6 Gd6 N12 O60, 9(H2 O), 0.7(C3 H7 N1 O1)'
_chemical_formula_sum            'C140.1 H160.9 Cu6 Gd6 N12.7 O69.7'
_chemical_formula_weight         4462.66
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-03-19 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                116.117(3)
_cell_angle_beta                 100.924(2)
_cell_angle_gamma                92.814(2)
_cell_formula_units_Z            1
_cell_length_a                   15.1096(4)
_cell_length_b                   18.9651(5)
_cell_length_c                   19.3767(6)
_cell_measurement_reflns_used    7468
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      26.2120
_cell_measurement_theta_min      1.9490
_cell_volume                     4839.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -22.00   20.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.9352  -99.0000 -150.0000 42

  2 omega  -16.00   23.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.9352  -99.0000  -30.0000 39

  3 omega  -25.00   52.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4352  -99.0000 -180.0000 77

  4 omega    4.00   41.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4352  -77.0000   60.0000 37

  5 omega  -41.00   85.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4352    0.0000  -30.0000 126

  6 omega  -43.00   31.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4352  -57.0000  -60.0000 74
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0389888000
_diffrn_orient_matrix_UB_12      -0.0235171000
_diffrn_orient_matrix_UB_13      -0.0302884000
_diffrn_orient_matrix_UB_21      -0.0103145000
_diffrn_orient_matrix_UB_22      -0.0181292000
_diffrn_orient_matrix_UB_23      0.0232470000
_diffrn_orient_matrix_UB_31      -0.0266856000
_diffrn_orient_matrix_UB_32      0.0298897000
_diffrn_orient_matrix_UB_33      0.0173718000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.1647
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45414
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.80
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2206
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.694
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         16972
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0615P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                10753
_reflns_number_total             16972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00778j2.cif
_cod_data_source_block           shi_2414_maan
_cod_depositor_comments
'Adding full bibliography for 7034494--7034500.cif.'
_cod_original_cell_volume        4839.6(2)
_cod_original_formula_sum        'C140.10 H160.90 Cu6 Gd6 N12.70 O69.70'
_cod_database_code               7034495
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C138 H144 Gd6 N12 Cu6 O63'
_chemical_oxdiff_usercomment     'Cu6Gd6Asc .901'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2WA,H2WB} of O2W, {H7WA,H7WB} of O7W, {H8WA,H8WB} of O8W,
   {H1WA,H1WB} of O1W, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H6WA,H6WB} of O6W, {H10C,H10D} of O10W, {H9WA,H9WB}
  of O9W, {H5WA,H5WB} of O5W, {H3WA,H3WB} of O3W, {H4WA,H4WB} of O4W
2. Restrained distances
 N7-C71 = N7-C72
 1.47 with sigma of 0.01
 N7-C70
 1.4 with sigma of 0.01
 N7-C71 \\sim N7-C72
 with sigma of 0.01
 C72-C70 \\sim C70-C71
 with sigma of 0.001
3. Restrained planarity
 C70, C71, C72, N7, O31
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C71) = Uiso(N7) = Uiso(C72) = Uiso(C70) = Uiso(O31)
5. Others
 Fixed Sof: O10W(0.25) H10C(0.25) H10D(0.25) O6W(0.5) H6WA(0.5) H6WB(0.5)
 C70(0.35) H70(0.35) C71(0.35) H71A(0.35) H71B(0.35) H71C(0.35) C72(0.35)
 H72A(0.35) H72B(0.35) H72C(0.35) N7(0.35) O31(0.35) O7W(0.25) H7WA(0.25)
 H7WB(0.25) O2W(0.5) H2WA(0.5) H2WB(0.5) O9W(0.5) H9WA(0.5) H9WB(0.5) O4W(0.5)
 H4WA(0.5) H4WB(0.5) O3W(0.5) H3WA(0.5) H3WB(0.5) O5W(0.25) H5WA(0.25)
 H5WB(0.25) O8W(0.25) H8WA(0.25) H8WB(0.25)
6.a Riding coordinates:
 C65(H65A,H65B,H65C), C69(H69A,H69B,H69C), C67(H67A,H67B,H67C), O10W(H10C,
 H10D), O6W(H6WA,H6WB), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), O7W(H7WA,
 H7WB), O2W(H2WA,H2WB), O9W(H9WA,H9WB), O4W(H4WA,H4WB), O3W(H3WA,H3WB),
 O5W(H5WA,H5WB), O1W(H1WA,H1WB), O8W(H8WA,H8WB)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C14(H14), C15(H15), C16(H16),
 C28(H28), C29(H29), C30(H30), C33(H33), C37(H37), C39(H39), C40(H40), C41(H41),
  C47(H47), C48(H48), C49(H49), C52(H52), C56(H56), C58(H58), C59(H59),
 C60(H60), C70(H70)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C63(H63A,H63B,H63C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.5505(7) 0.7601(6) 0.6004(6) 0.043(3) Uani 1 d . . .
H1A H 0.5378 0.7075 0.5949 0.065 Uiso 1 calc . . GR
H1B H 0.5342 0.7586 0.5494 0.065 Uiso 1 calc . . GR
H1C H 0.5157 0.7945 0.6344 0.065 Uiso 1 calc . . GR
C2 C 0.7045(7) 0.7518(5) 0.5893(6) 0.037(3) Uani 1 d . . .
C3 C 0.6807(7) 0.6843(6) 0.5177(7) 0.051(3) Uani 1 d . . .
H3 H 0.6204 0.6596 0.4963 0.062 Uiso 1 calc . . R
C4 C 0.7485(8) 0.6535(7) 0.4777(7) 0.058(4) Uani 1 d . . .
H4 H 0.7336 0.6068 0.4303 0.070 Uiso 1 calc . . R
C5 C 0.8370(9) 0.6915(7) 0.5076(7) 0.061(4) Uani 1 d . . .
H5 H 0.8812 0.6707 0.4799 0.073 Uiso 1 calc . . R
C6 C 0.8611(7) 0.7612(6) 0.5795(6) 0.044(3) Uani 1 d . . .
C7 C 0.7944(7) 0.7904(5) 0.6219(5) 0.031(2) Uani 1 d . . .
C8 C 0.9509(8) 0.8020(7) 0.6044(6) 0.052(3) Uani 1 d . . .
H8 H 0.9872 0.7822 0.5683 0.062 Uiso 1 calc . . R
C9 C 1.0807(7) 0.9019(7) 0.6796(6) 0.051(3) Uani 1 d . . .
H9A H 1.0745 0.9364 0.6546 0.061 Uiso 1 calc . . R
H9B H 1.1161 0.8616 0.6524 0.061 Uiso 1 calc . . R
C10 C 1.1309(7) 0.9498(6) 0.7644(6) 0.048(3) Uani 1 d . . .
H10A H 1.1015 0.9958 0.7894 0.058 Uiso 1 calc . . R
H10B H 1.1928 0.9686 0.7668 0.058 Uiso 1 calc . . R
C11 C 1.1332(7) 0.9017(7) 0.8088(7) 0.051(3) Uani 1 d . . .
H11A H 1.1415 0.8479 0.7751 0.061 Uiso 1 calc . . R
H11B H 1.1842 0.9246 0.8547 0.061 Uiso 1 calc . . R
C12 C 1.0498(7) 0.8988(5) 0.9007(6) 0.038(3) Uani 1 d . . .
H12 H 1.1066 0.8972 0.9281 0.046 Uiso 1 calc . . R
C13 C 0.9756(6) 0.8996(5) 0.9369(5) 0.030(2) Uani 1 d . . .
C14 C 0.9928(7) 0.8906(6) 1.0076(6) 0.037(3) Uani 1 d . . .
H14 H 1.0508 0.8840 1.0282 0.045 Uiso 1 calc . . R
C15 C 0.9248(8) 0.8916(5) 1.0446(6) 0.043(3) Uani 1 d . . .
H15 H 0.9364 0.8835 1.0892 0.052 Uiso 1 calc . . R
C16 C 0.8387(7) 0.9045(5) 1.0176(5) 0.033(2) Uani 1 d . . .
H16 H 0.7929 0.9051 1.0438 0.040 Uiso 1 calc . . R
C17 C 0.8219(7) 0.9163(5) 0.9517(5) 0.029(2) Uani 1 d . . .
C18 C 0.8889(6) 0.9115(5) 0.9074(5) 0.027(2) Uani 1 d . . .
C19 C 0.6784(7) 0.9594(6) 0.9712(6) 0.038(3) Uani 1 d . . .
H19A H 0.7082 1.0043 1.0204 0.057 Uiso 1 calc . . GR
H19B H 0.6589 0.9164 0.9811 0.057 Uiso 1 calc . . GR
H19C H 0.6264 0.9737 0.9461 0.057 Uiso 1 calc . . GR
C20 C 0.6567(7) 0.7598(5) 0.8049(5) 0.028(2) Uani 1 d A . .
C21 C 0.5692(7) 0.7986(5) 0.8034(5) 0.029(2) Uani 1 d A . .
C22 C 0.5809(6) 1.0397(5) 0.8167(5) 0.019(2) Uani 1 d . . .
C23 C 0.5558(6) 0.9948(5) 0.7244(5) 0.026(2) Uani 1 d . . .
C24 C 0.6078(6) 0.8158(6) 1.0498(6) 0.029(2) Uani 1 d . . .
C25 C 0.5546(7) 0.7517(6) 1.0599(6) 0.032(2) Uani 1 d . . .
C26 C 0.7576(7) 0.6827(6) 0.9716(7) 0.055(3) Uani 1 d A . .
H26A H 0.7679 0.7198 0.9516 0.083 Uiso 1 calc . . GR
H26B H 0.8034 0.6484 0.9629 0.083 Uiso 1 calc . . GR
H26C H 0.7606 0.7110 1.0272 0.083 Uiso 1 calc . . GR
C27 C 0.6483(7) 0.5713(6) 0.9436(6) 0.036(3) Uani 1 d A . .
C28 C 0.7036(8) 0.5523(7) 0.9961(7) 0.052(3) Uani 1 d . . .
H28 H 0.7581 0.5853 1.0276 0.063 Uiso 1 calc . . R
C29 C 0.6790(10) 0.4850(7) 1.0024(7) 0.060(4) Uani 1 d . . .
H29 H 0.7169 0.4724 1.0377 0.072 Uiso 1 calc . . R
C30 C 0.5982(9) 0.4365(7) 0.9563(7) 0.052(3) Uani 1 d . . .
H30 H 0.5812 0.3908 0.9602 0.063 Uiso 1 calc . . R
C31 C 0.5436(8) 0.4555(6) 0.9053(7) 0.044(3) Uani 1 d . . .
C32 C 0.5651(7) 0.5237(5) 0.8991(6) 0.035(3) Uani 1 d . . .
C33 C 0.4638(10) 0.3967(6) 0.8514(10) 0.070(4) Uani 1 d . . .
H33 H 0.4589 0.3482 0.8525 0.084 Uiso 1 calc . . R
C34 C 0.3317(10) 0.3333(6) 0.7423(9) 0.088(5) Uani 1 d . . .
H34A H 0.3367 0.3225 0.6896 0.105 Uiso 1 calc . . R
H34B H 0.3466 0.2877 0.7501 0.105 Uiso 1 calc . . R
C35 C 0.2384(10) 0.3436(7) 0.7486(9) 0.082(5) Uani 1 d . . .
H35A H 0.2357 0.3584 0.8028 0.099 Uiso 1 calc . . R
H35B H 0.2001 0.2926 0.7155 0.099 Uiso 1 calc . . R
C36 C 0.1978(9) 0.4040(6) 0.7262(8) 0.068(4) Uani 1 d . . .
H36A H 0.2029 0.3924 0.6732 0.082 Uiso 1 calc . . R
H36B H 0.1338 0.4017 0.7269 0.082 Uiso 1 calc . . R
C37 C 0.1957(8) 0.5359(7) 0.8185(7) 0.057(3) Uani 1 d . . .
H37 H 0.1341 0.5168 0.8069 0.068 Uiso 1 calc . . R
C38 C 0.2252(8) 0.6191(6) 0.8729(7) 0.047(3) Uani 1 d . . .
C39 C 0.1634(8) 0.6623(7) 0.9178(8) 0.062(4) Uani 1 d . . .
H39 H 0.1075 0.6358 0.9133 0.074 Uiso 1 calc . . R
C40 C 0.1858(10) 0.7413(7) 0.9668(8) 0.069(4) Uani 1 d . . .
H40 H 0.1456 0.7689 0.9961 0.083 Uiso 1 calc . . R
C41 C 0.2667(9) 0.7798(7) 0.9727(7) 0.061(4) Uani 1 d . . .
H41 H 0.2805 0.8343 1.0055 0.073 Uiso 1 calc . . R
C42 C 0.3290(8) 0.7419(6) 0.9324(6) 0.041(3) Uani 1 d A . .
C43 C 0.3096(7) 0.6595(6) 0.8840(6) 0.039(3) Uani 1 d . . .
C44 C 0.4222(7) 0.8612(5) 0.9632(5) 0.036(3) Uani 1 d A . .
H44A H 0.4341 0.8851 1.0199 0.054 Uiso 1 calc . . GR
H44B H 0.3677 0.8767 0.9431 0.054 Uiso 1 calc . . GR
H44C H 0.4726 0.8784 0.9479 0.054 Uiso 1 calc . . GR
C45 C 0.3981(7) 0.9509(5) 0.8350(5) 0.032(2) Uani 1 d . . .
H45A H 0.4496 0.9229 0.8288 0.048 Uiso 1 calc . . GR
H45B H 0.3483 0.9187 0.8365 0.048 Uiso 1 calc . . GR
H45C H 0.4143 0.9997 0.8834 0.048 Uiso 1 calc . . GR
C46 C 0.3340(6) 0.9041(5) 0.6954(6) 0.029(2) Uani 1 d . . .
C47 C 0.3366(6) 0.8262(5) 0.6789(6) 0.035(2) Uani 1 d . . .
H47 H 0.3673 0.8134 0.7172 0.042 Uiso 1 calc . . R
C48 C 0.2925(8) 0.7664(6) 0.6040(7) 0.050(3) Uani 1 d . . .
H48 H 0.2967 0.7135 0.5911 0.060 Uiso 1 calc . . R
C49 C 0.2433(7) 0.7858(6) 0.5500(6) 0.041(3) Uani 1 d . . .
H49 H 0.2108 0.7457 0.5014 0.050 Uiso 1 calc . . R
C50 C 0.2412(7) 0.8632(6) 0.5662(6) 0.036(2) Uani 1 d . . .
C51 C 0.2880(7) 0.9252(6) 0.6390(5) 0.032(2) Uani 1 d . . .
C52 C 0.1808(7) 0.8830(6) 0.5120(6) 0.041(3) Uani 1 d . . .
H52 H 0.1393 0.8407 0.4712 0.049 Uiso 1 calc . . R
C53 C 0.1061(7) 0.9592(8) 0.4537(6) 0.055(3) Uani 1 d . . .
H53A H 0.0737 1.0020 0.4812 0.066 Uiso 1 calc . . R
H53B H 0.0625 0.9107 0.4249 0.066 Uiso 1 calc . . R
C54 C 0.1446(8) 0.9759(7) 0.3973(6) 0.052(3) Uani 1 d . . .
H54A H 0.0953 0.9709 0.3545 0.062 Uiso 1 calc . . R
H54B H 0.1833 0.9366 0.3748 0.062 Uiso 1 calc . . R
C55 C 0.1979(8) 1.0552(6) 0.4335(6) 0.052(3) Uani 1 d . . .
H55A H 0.1599 1.0941 0.4585 0.062 Uiso 1 calc . . R
H55B H 0.2141 1.0650 0.3921 0.062 Uiso 1 calc . . R
C56 C 0.3589(8) 1.0855(6) 0.4847(6) 0.045(3) Uani 1 d . . .
H56 H 0.3591 1.0857 0.4368 0.055 Uiso 1 calc . . R
C57 C 0.4470(7) 1.1065(6) 0.5396(5) 0.036(3) Uani 1 d . . .
C58 C 0.5243(9) 1.1136(7) 0.5142(7) 0.055(3) Uani 1 d . . .
H58 H 0.5193 1.1001 0.4611 0.066 Uiso 1 calc . . R
C59 C 0.6061(9) 1.1393(8) 0.5637(8) 0.063(4) Uani 1 d . . .
H59 H 0.6572 1.1429 0.5446 0.076 Uiso 1 calc . . R
C60 C 0.6168(8) 1.1611(7) 0.6446(7) 0.062(4) Uani 1 d . . .
H60 H 0.6745 1.1780 0.6787 0.074 Uiso 1 calc . . R
C61 C 0.5385(8) 1.1568(6) 0.6730(6) 0.043(3) Uani 1 d . . .
C62 C 0.4536(8) 1.1258(6) 0.6204(6) 0.039(3) Uani 1 d . . .
C63 C 0.6245(7) 1.2144(6) 0.8070(6) 0.049(3) Uani 1 d . . .
H63A H 0.6151 1.2315 0.8593 0.073 Uiso 1 calc . . GR
H63B H 0.6502 1.2593 0.8027 0.073 Uiso 1 calc . . GR
H63C H 0.6656 1.1759 0.7970 0.073 Uiso 1 calc . . GR
C64 C 0.8682(7) 1.0566(5) 0.7895(6) 0.032(2) Uani 1 d . . .
C65 C 0.8807(8) 1.1431(6) 0.8149(6) 0.047(3) Uani 1 d . . .
H65A H 0.9360 1.1678 0.8555 0.070 Uiso 1 d . . R
H65B H 0.8299 1.1651 0.8355 0.070 Uiso 1 d . . R
H65C H 0.8846 1.1528 0.7708 0.070 Uiso 1 d . . R
C66 C 0.4357(10) 0.5420(7) 0.6794(7) 0.062(4) Uani 1 d . . .
C68 C 0.1881(7) 1.1471(6) 0.7154(6) 0.037(3) Uani 1 d . . .
C69 C 0.1084(7) 1.1715(7) 0.7510(7) 0.053(3) Uani 1 d . . .
H69A H 0.0667 1.1879 0.7189 0.079 Uiso 1 d . . R
H69B H 0.1291 1.2149 0.8033 0.079 Uiso 1 d . . R
H69C H 0.0783 1.1274 0.7537 0.079 Uiso 1 d . . R
Cu1 Cu 0.93444(8) 0.90060(7) 0.76268(7) 0.0318(3) Uani 1 d . . .
Cu2 Cu 0.38121(9) 0.50863(7) 0.80579(8) 0.0418(3) Uani 1 d . . .
Cu3 Cu 0.27003(8) 1.04411(7) 0.58236(7) 0.0335(3) Uani 1 d . . .
Gd1 Gd 0.71285(3) 0.90862(3) 0.77503(3) 0.02565(13) Uani 1 d . . .
Gd2 Gd 0.52708(3) 0.68090(3) 0.87183(3) 0.02932(14) Uani 1 d A . .
Gd3 Gd 0.40039(3) 1.10348(3) 0.76728(3) 0.02553(13) Uani 1 d . . .
N1 N 1.0471(5) 0.9001(4) 0.8345(5) 0.035(2) Uani 1 d . . .
N2 N 0.9897(5) 0.8633(5) 0.6709(5) 0.040(2) Uani 1 d . . .
N3 N 0.3991(7) 0.4054(5) 0.8021(6) 0.057(3) Uani 1 d A . .
N4 N 0.2481(7) 0.4854(5) 0.7842(5) 0.052(3) Uani 1 d A . .
N5 N 0.1759(6) 0.9505(5) 0.5118(5) 0.042(2) Uani 1 d . . .
N6 N 0.2829(6) 1.0672(5) 0.4935(5) 0.040(2) Uani 1 d . . .
O1 O 0.8661(4) 0.9212(3) 0.8432(3) 0.0273(15) Uani 1 d . . .
O2 O 0.8118(4) 0.8551(3) 0.6909(3) 0.0286(15) Uani 1 d . . .
O3 O 0.7408(4) 0.9350(3) 0.9205(3) 0.0307(15) Uani 1 d . . .
O4 O 0.6444(4) 0.7890(3) 0.6337(4) 0.0298(15) Uani 1 d . . .
O5 O 0.7214(4) 0.7844(3) 0.7844(4) 0.0325(16) Uani 1 d . . .
O6 O 0.5723(4) 0.8546(4) 0.7842(4) 0.0322(16) Uani 1 d . . .
O7 O 0.6573(4) 0.7080(3) 0.8268(4) 0.0304(16) Uani 1 d . . .
O8 O 0.5058(4) 0.7756(3) 0.8211(4) 0.0299(15) Uani 1 d . . .
O9 O 0.6057(4) 0.9423(3) 0.6933(3) 0.0281(15) Uani 1 d . . .
O10 O 0.6447(4) 1.0205(3) 0.8517(3) 0.0281(15) Uani 1 d . . .
O11 O 0.5344(4) 1.0925(3) 0.8473(3) 0.0318(16) Uani 1 d . . .
O12 O 0.4889(4) 1.0114(3) 0.6894(3) 0.0294(15) Uani 1 d . . .
O13 O 0.6135(5) 0.7993(3) 0.9820(3) 0.0340(16) Uani 1 d . . .
O14 O 0.5153(5) 0.6896(4) 0.9985(4) 0.0364(17) Uani 1 d . . .
O15 O 0.4475(4) 1.2349(3) 0.8706(3) 0.0294(15) Uani 1 d . . .
O16 O 0.3580(4) 1.1208(3) 0.8881(4) 0.0307(16) Uani 1 d . . .
O17 O 0.3729(4) 0.6238(3) 0.8461(4) 0.0360(17) Uani 1 d A . .
O18 O 0.5119(5) 0.5465(3) 0.8510(4) 0.0370(17) Uani 1 d A . .
O19 O 0.4104(5) 0.7756(4) 0.9314(4) 0.0380(17) Uani 1 d . . .
O20 O 0.6674(5) 0.6350(4) 0.9303(4) 0.0392(17) Uani 1 d . . .
O21 O 0.3816(4) 1.1195(3) 0.6496(3) 0.0320(16) Uani 1 d . . .
O22 O 0.2914(4) 1.0014(4) 0.6604(3) 0.0292(15) Uani 1 d . . .
O23 O 0.5385(5) 1.1793(4) 0.7499(4) 0.0374(17) Uani 1 d . . .
O24 O 0.3715(4) 0.9682(3) 0.7692(3) 0.0325(16) Uani 1 d . . .
O25 O 0.7921(5) 1.0234(4) 0.7819(4) 0.0386(17) Uani 1 d . . .
O26 O 0.9383(4) 1.0215(3) 0.7778(4) 0.0342(16) Uani 1 d . . .
O27 O 0.3879(6) 0.4920(4) 0.6878(4) 0.057(2) Uani 1 d A . .
O28 O 0.4848(5) 0.6035(4) 0.7334(4) 0.0470(19) Uani 1 d A . .
O29 O 0.1750(5) 1.1174(4) 0.6408(4) 0.048(2) Uani 1 d . . .
O30 O 0.2626(4) 1.1561(4) 0.7628(4) 0.0355(16) Uani 1 d . . .
C67 C 0.4363(14) 0.5275(10) 0.5954(8) 0.136(8) Uani 1 d A 1 .
H67A H 0.4596 0.4817 0.5617 0.204 Uiso 1 d A 1 R
H67B H 0.3772 0.5295 0.5680 0.204 Uiso 1 d A 1 R
H67C H 0.4770 0.5746 0.6092 0.204 Uiso 1 d A 1 R
O10W O 0.920(2) 0.5782(18) 1.116(2) 0.071(10) Uiso 0.25 d . . .
H10C H 0.8699 0.5555 1.0813 0.107 Uiso 0.25 d . . R
H10D H 0.9098 0.5956 1.1618 0.107 Uiso 0.25 d . . R
O6W O 0.0372(11) 0.6966(9) 0.3804(10) 0.071(5) Uiso 0.50 d . . .
H6WA H 0.0290 0.7146 0.3458 0.107 Uiso 0.50 d . . R
H6WB H 0.0920 0.6886 0.3728 0.107 Uiso 0.50 d . . R
C70 C 0.9138(14) 0.5501(14) 0.7304(15) 0.073(4) Uiso 0.35 d . . D
H70 H 0.8982 0.5046 0.6820 0.087 Uiso 0.35 calc . . R
C71 C 0.914(2) 0.6846(15) 0.8222(15) 0.073(4) Uiso 0.35 d . . D
H71A H 0.9275 0.7334 0.8199 0.109 Uiso 0.35 d . . R
H71B H 0.8606 0.6859 0.8427 0.109 Uiso 0.35 d . . R
H71C H 0.9646 0.6782 0.8561 0.109 Uiso 0.35 d . . R
C72 C 0.8200(19) 0.613(2) 0.6676(16) 0.073(4) Uiso 0.35 d . . D
H72A H 0.8473 0.6030 0.6239 0.109 Uiso 0.35 d . . R
H72B H 0.7761 0.5673 0.6538 0.109 Uiso 0.35 d . . R
H72C H 0.7903 0.6587 0.6796 0.109 Uiso 0.35 d . . R
N7 N 0.8802(13) 0.6210(13) 0.7410(11) 0.073(4) Uiso 0.35 d . . D
O31 O 0.9579(16) 0.5513(13) 0.7809(15) 0.073(4) Uiso 0.35 d . . .
O7W O 0.075(4) 0.628(3) 0.538(3) 0.16(2) Uiso 0.25 d B 1 .
H7WA H 0.0711 0.6451 0.5857 0.187 Uiso 0.25 d B 1 R
H7WB H 0.0392 0.5830 0.5189 0.187 Uiso 0.25 d B 1 R
O2W O 0.4469(15) 0.6455(12) 0.3309(12) 0.102(7) Uiso 0.50 d C 2 .
H2WA H 0.3991 0.6521 0.3043 0.123 Uiso 0.50 d C 2 R
H2WB H 0.4696 0.6926 0.3474 0.123 Uiso 0.50 d C 2 R
O9W O 0.9530(14) 0.4097(11) 0.9065(13) 0.105(7) Uiso 0.50 d . . .
H9WA H 0.9430 0.4271 0.9525 0.158 Uiso 0.50 d . . R
H9WB H 0.9031 0.3870 0.8720 0.158 Uiso 0.50 d . . R
O4W O 0.2834(15) 0.5930(12) 0.4184(13) 0.114(7) Uiso 0.50 d . . .
H4WA H 0.2576 0.6132 0.3900 0.171 Uiso 0.50 d . . R
H4WB H 0.3120 0.6299 0.4632 0.171 Uiso 0.50 d . . R
O3W O 0.3692(15) 0.6016(12) 0.3349(13) 0.110(7) Uiso 0.50 d D 1 .
H3WA H 0.3895 0.5873 0.2934 0.166 Uiso 0.50 d D 1 R
H3WB H 0.4079 0.6377 0.3741 0.166 Uiso 0.50 d D 1 R
O5W O 0.127(2) 0.7178(19) 0.299(2) 0.075(10) Uiso 0.25 d . . .
H5WA H 0.1774 0.7480 0.3153 0.113 Uiso 0.25 d . . R
H5WB H 0.1124 0.6944 0.2487 0.113 Uiso 0.25 d . . R
O1W O 0.9413(7) 0.8228(6) 0.4456(6) 0.096(3) Uani 1 d . . .
H1WA H 0.9554 0.8726 0.4752 0.115 Uiso 1 d . . R
H1WB H 0.9060 0.8142 0.4020 0.115 Uiso 1 d . . R
O8W O 0.137(3) 0.608(2) 0.617(2) 0.090(12) Uiso 0.25 d E 2 .
H8WA H 0.1033 0.5859 0.5721 0.108 Uiso 0.25 d E 2 R
H8WB H 0.1831 0.5814 0.6132 0.108 Uiso 0.25 d E 2 R
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O4 C1 H1A 109.5 . .
O4 C1 H1B 109.5 . .
O4 C1 H1C 109.5 . .
C3 C2 C7 121.4(8) . .
O4 C2 C3 124.8(10) . .
O4 C2 C7 113.8(8) . .
C2 C3 H3 120.5 . .
C2 C3 C4 118.9(10) . .
C4 C3 H3 120.5 . .
C3 C4 H4 119.6 . .
C5 C4 C3 120.7(10) . .
C5 C4 H4 119.6 . .
C4 C5 H5 119.7 . .
C4 C5 C6 120.5(10) . .
C6 C5 H5 119.7 . .
C5 C6 C7 119.2(10) . .
C5 C6 C8 118.5(9) . .
C7 C6 C8 122.2(9) . .
C2 C7 C6 119.2(8) . .
O2 C7 C2 117.7(8) . .
O2 C7 C6 123.1(9) . .
C6 C8 H8 115.6 . .
N2 C8 C6 128.8(9) . .
N2 C8 H8 115.6 . .
H9A C9 H9B 107.8 . .
C10 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
N2 C9 H9A 109.1 . .
N2 C9 H9B 109.1 . .
N2 C9 C10 112.6(8) . .
C9 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
C9 C10 C11 111.5(9) . .
H10A C10 H10B 108.0 . .
C11 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C10 C11 H11A 109.6 . .
C10 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
N1 C11 C10 110.3(9) . .
N1 C11 H11A 109.6 . .
N1 C11 H11B 109.6 . .
C13 C12 H12 116.3 . .
N1 C12 H12 116.3 . .
N1 C12 C13 127.5(10) . .
C12 C13 C14 117.9(9) . .
C18 C13 C12 122.4(9) . .
C18 C13 C14 119.6(8) . .
C13 C14 H14 119.9 . .
C15 C14 C13 120.2(9) . .
C15 C14 H14 119.9 . .
C14 C15 H15 119.2 . .
C14 C15 C16 121.6(10) . .
C16 C15 H15 119.2 . .
C15 C16 H16 120.5 . .
C17 C16 C15 119.0(10) . .
C17 C16 H16 120.5 . .
C16 C17 C18 122.2(9) . .
C16 C17 O3 125.6(8) . .
O3 C17 C18 112.2(8) . .
C13 C18 C17 117.3(9) . .
O1 C18 C13 124.4(8) . .
O1 C18 C17 118.3(8) . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O3 C19 H19A 109.5 . .
O3 C19 H19B 109.5 . .
O3 C19 H19C 109.5 . .
O5 C20 C21 117.5(9) . .
O7 C20 C21 116.8(9) . .
O7 C20 O5 125.8(8) . .
O6 C21 C20 115.3(9) . .
O8 C21 C20 119.1(9) . .
O8 C21 O6 125.5(8) . .
O10 C22 C23 117.6(7) . .
O10 C22 O11 126.8(8) . .
O11 C22 C23 115.6(8) . .
O9 C23 C22 115.4(8) . .
O12 C23 C22 117.5(7) . .
O12 C23 O9 127.1(8) . .
O13 C24 C25 116.3(9) . .
O13 C24 O16 127.4(9) . 2_677
O16 C24 C25 116.3(8) 2_677 .
O14 C25 C24 117.8(8) . .
O14 C25 O15 124.7(9) . 2_677
O15 C25 C24 117.6(9) 2_677 .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O20 C26 H26A 109.5 . .
O20 C26 H26B 109.5 . .
O20 C26 H26C 109.5 . .
C28 C27 C32 119.5(10) . .
O20 C27 C28 125.6(10) . .
O20 C27 C32 114.9(9) . .
C27 C28 H28 119.7 . .
C27 C28 C29 120.6(12) . .
C29 C28 H28 119.7 . .
C28 C29 H29 120.1 . .
C28 C29 C30 119.8(12) . .
C30 C29 H29 120.1 . .
C29 C30 H30 120.2 . .
C31 C30 C29 119.6(12) . .
C31 C30 H30 120.2 . .
C30 C31 C32 122.1(12) . .
C30 C31 C33 116.8(11) . .
C32 C31 C33 120.9(11) . .
C31 C32 C27 118.3(10) . .
O18 C32 C27 117.3(9) . .
O18 C32 C31 124.4(10) . .
C31 C33 H33 116.6 . .
N3 C33 C31 126.8(10) . .
N3 C33 H33 116.6 . .
H34A C34 H34B 107.9 . .
C35 C34 H34A 109.1 . .
C35 C34 H34B 109.1 . .
C35 C34 N3 112.3(10) . .
N3 C34 H34A 109.1 . .
N3 C34 H34B 109.1 . .
C34 C35 H35A 108.1 . .
C34 C35 H35B 108.1 . .
C34 C35 C36 117.0(12) . .
H35A C35 H35B 107.3 . .
C36 C35 H35A 108.1 . .
C36 C35 H35B 108.1 . .
C35 C36 H36A 109.9 . .
C35 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
N4 C36 C35 109.0(11) . .
N4 C36 H36A 109.9 . .
N4 C36 H36B 109.9 . .
C38 C37 H37 117.2 . .
N4 C37 H37 117.2 . .
N4 C37 C38 125.6(11) . .
C39 C38 C37 118.1(11) . .
C43 C38 C37 123.7(10) . .
C43 C38 C39 118.1(10) . .
C38 C39 H39 119.7 . .
C40 C39 C38 120.6(11) . .
C40 C39 H39 119.7 . .
C39 C40 H40 120.2 . .
C41 C40 C39 119.6(11) . .
C41 C40 H40 120.2 . .
C40 C41 H41 118.7 . .
C40 C41 C42 122.6(12) . .
C42 C41 H41 118.7 . .
C41 C42 C43 119.1(11) . .
C41 C42 O19 127.1(10) . .
O19 C42 C43 113.7(8) . .
C38 C43 C42 119.7(9) . .
O17 C43 C38 122.6(9) . .
O17 C43 C42 117.6(9) . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O19 C44 H44A 109.5 . .
O19 C44 H44B 109.5 . .
O19 C44 H44C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O24 C45 H45A 109.5 . .
O24 C45 H45B 109.5 . .
O24 C45 H45C 109.5 . .
C47 C46 C51 121.7(9) . .
C47 C46 O24 124.0(9) . .
O24 C46 C51 114.2(8) . .
C46 C47 H47 120.4 . .
C46 C47 C48 119.2(10) . .
C48 C47 H47 120.4 . .
C47 C48 H48 120.1 . .
C49 C48 C47 119.8(9) . .
C49 C48 H48 120.1 . .
C48 C49 H49 119.6 . .
C50 C49 C48 120.8(10) . .
C50 C49 H49 119.6 . .
C49 C50 C51 121.5(10) . .
C49 C50 C52 120.2(9) . .
C51 C50 C52 117.9(9) . .
C50 C51 C46 116.8(9) . .
O22 C51 C46 116.7(8) . .
O22 C51 C50 126.5(9) . .
C50 C52 H52 115.2 . .
N5 C52 C50 129.6(10) . .
N5 C52 H52 115.2 . .
H53A C53 H53B 107.8 . .
C54 C53 H53A 109.1 . .
C54 C53 H53B 109.1 . .
N5 C53 H53A 109.1 . .
N5 C53 H53B 109.1 . .
N5 C53 C54 112.5(9) . .
C53 C54 H54A 109.0 . .
C53 C54 H54B 109.0 . .
C53 C54 C55 113.0(10) . .
H54A C54 H54B 107.8 . .
C55 C54 H54A 109.0 . .
C55 C54 H54B 109.0 . .
C54 C55 H55A 108.7 . .
C54 C55 H55B 108.7 . .
C54 C55 N6 114.3(9) . .
H55A C55 H55B 107.6 . .
N6 C55 H55A 108.7 . .
N6 C55 H55B 108.7 . .
C57 C56 H56 115.8 . .
N6 C56 H56 115.8 . .
N6 C56 C57 128.3(10) . .
C58 C57 C56 119.1(10) . .
C58 C57 C62 119.9(10) . .
C62 C57 C56 120.8(10) . .
C57 C58 H58 119.3 . .
C59 C58 C57 121.5(11) . .
C59 C58 H58 119.3 . .
C58 C59 H59 119.4 . .
C58 C59 C60 121.3(11) . .
C60 C59 H59 119.4 . .
C59 C60 H60 120.7 . .
C59 C60 C61 118.6(12) . .
C61 C60 H60 120.7 . .
C62 C61 C60 119.9(10) . .
O23 C61 C60 124.8(11) . .
O23 C61 C62 115.2(9) . .
C61 C62 C57 118.5(10) . .
O21 C62 C57 123.6(10) . .
O21 C62 C61 117.8(9) . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O23 C63 H63A 109.5 . .
O23 C63 H63B 109.5 . .
O23 C63 H63C 109.5 . .
O25 C64 C65 118.3(9) . .
O25 C64 O26 124.5(8) . .
O26 C64 C65 117.1(9) . .
C64 C65 H65A 109.1 . .
C64 C65 H65B 109.3 . .
C64 C65 H65C 110.0 . .
H65A C65 H65B 109.4 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O27 C66 O28 126.3(12) . .
O27 C66 C67 118.2(11) . .
O28 C66 C67 115.5(12) . .
O29 C68 C69 118.0(10) . .
O30 C68 C69 116.3(9) . .
O30 C68 O29 125.7(9) . .
C68 C69 H69A 109.6 . .
C68 C69 H69B 109.6 . .
C68 C69 H69C 109.2 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N1 Cu1 Gd1 133.6(2) . .
N1 Cu1 O26 106.4(3) . .
N2 Cu1 Gd1 131.3(3) . .
N2 Cu1 N1 93.1(3) . .
N2 Cu1 O2 90.1(3) . .
N2 Cu1 O26 94.4(3) . .
O1 Cu1 Gd1 42.81(18) . .
O1 Cu1 N1 91.3(3) . .
O1 Cu1 N2 170.6(3) . .
O1 Cu1 O2 82.5(2) . .
O1 Cu1 O26 92.4(2) . .
O2 Cu1 Gd1 42.23(16) . .
O2 Cu1 N1 154.5(3) . .
O2 Cu1 O26 98.6(2) . .
O26 Cu1 Gd1 85.95(17) . .
N3 Cu2 Gd2 132.7(3) . .
N3 Cu2 N4 93.3(4) . .
N3 Cu2 O17 161.8(4) . .
N3 Cu2 O27 104.0(4) . .
N4 Cu2 Gd2 132.4(3) . .
N4 Cu2 O17 89.7(3) . .
N4 Cu2 O27 96.7(4) . .
O17 Cu2 Gd2 42.84(18) . .
O17 Cu2 O27 93.5(3) . .
O18 Cu2 Gd2 42.83(18) . .
O18 Cu2 N3 89.9(4) . .
O18 Cu2 N4 167.5(3) . .
O18 Cu2 O17 83.6(3) . .
O18 Cu2 O27 94.3(3) . .
O27 Cu2 Gd2 84.8(2) . .
N5 Cu3 Gd3 131.9(3) . .
N5 Cu3 N6 92.1(4) . .
N5 Cu3 O22 89.0(3) . .
N5 Cu3 O29 94.7(3) . .
N6 Cu3 Gd3 133.6(3) . .
N6 Cu3 O29 107.1(3) . .
O21 Cu3 Gd3 43.69(17) . .
O21 Cu3 N5 167.4(3) . .
O21 Cu3 N6 90.1(3) . .
O21 Cu3 O22 84.9(3) . .
O21 Cu3 O29 96.6(3) . .
O22 Cu3 Gd3 43.03(18) . .
O22 Cu3 N6 160.8(3) . .
O22 Cu3 O29 91.8(3) . .
O29 Cu3 Gd3 85.83(19) . .
O1 Gd1 Cu1 33.62(13) . .
O1 Gd1 O3 62.58(19) . .
O1 Gd1 O4 120.81(18) . .
O1 Gd1 O5 75.3(2) . .
O1 Gd1 O6 131.4(2) . .
O1 Gd1 O10 109.7(2) . .
O2 Gd1 Cu1 34.45(15) . .
O2 Gd1 O1 66.2(2) . .
O2 Gd1 O3 125.6(2) . .
O2 Gd1 O4 61.68(19) . .
O2 Gd1 O5 81.6(2) . .
O2 Gd1 O6 132.9(2) . .
O2 Gd1 O9 99.5(2) . .
O2 Gd1 O10 149.4(2) . .
O2 Gd1 O25 77.4(2) . .
O3 Gd1 Cu1 96.16(14) . .
O3 Gd1 O4 137.66(19) . .
O4 Gd1 Cu1 95.29(13) . .
O5 Gd1 Cu1 84.55(15) . .
O5 Gd1 O3 69.32(19) . .
O5 Gd1 O4 71.4(2) . .
O6 Gd1 Cu1 151.70(15) . .
O6 Gd1 O3 75.7(2) . .
O6 Gd1 O4 75.0(2) . .
O6 Gd1 O5 67.2(2) . .
O6 Gd1 O10 73.9(2) . .
O9 Gd1 Cu1 122.90(15) . .
O9 Gd1 O1 149.7(2) . .
O9 Gd1 O3 134.36(18) . .
O9 Gd1 O4 66.79(19) . .
O9 Gd1 O5 131.1(2) . .
O9 Gd1 O6 78.3(2) . .
O9 Gd1 O10 68.51(19) . .
O9 Gd1 O25 77.0(2) . .
O10 Gd1 Cu1 128.91(15) . .
O10 Gd1 O3 68.57(19) . .
O10 Gd1 O4 129.5(2) . .
O10 Gd1 O5 128.0(2) . .
O25 Gd1 Cu1 64.29(15) . .
O25 Gd1 O1 73.9(2) . .
O25 Gd1 O3 104.1(2) . .
O25 Gd1 O4 117.6(2) . .
O25 Gd1 O5 147.7(2) . .
O25 Gd1 O6 143.8(2) . .
O25 Gd1 O10 72.6(2) . .
O7 Gd2 Cu2 130.57(13) . .
O7 Gd2 O14 131.1(2) . .
O7 Gd2 O19 128.7(2) . .
O7 Gd2 O20 70.3(2) . .
O8 Gd2 Cu2 124.39(15) . .
O8 Gd2 O7 67.7(2) . .
O8 Gd2 O14 130.5(2) . .
O8 Gd2 O19 67.2(2) . .
O8 Gd2 O20 134.7(2) . .
O13 Gd2 Cu2 147.95(15) . .
O13 Gd2 O7 75.9(2) . .
O13 Gd2 O8 79.1(2) . .
O13 Gd2 O14 67.0(2) . .
O13 Gd2 O19 72.7(2) . .
O13 Gd2 O20 74.9(2) . .
O14 Gd2 Cu2 80.95(15) . .
O14 Gd2 O19 68.8(2) . .
O14 Gd2 O20 70.0(2) . .
O17 Gd2 Cu2 34.57(14) . .
O17 Gd2 O7 151.1(2) . .
O17 Gd2 O8 100.6(2) . .
O17 Gd2 O13 129.5(2) . .
O17 Gd2 O14 77.1(2) . .
O17 Gd2 O18 66.9(2) . .
O17 Gd2 O19 61.6(2) . .
O17 Gd2 O20 124.6(2) . .
O18 Gd2 Cu2 33.82(17) . .
O18 Gd2 O7 109.5(2) . .
O18 Gd2 O8 150.0(2) . .
O18 Gd2 O13 130.4(2) . .
O18 Gd2 O14 75.2(2) . .
O18 Gd2 O19 121.8(2) . .
O18 Gd2 O20 62.4(2) . .
O19 Gd2 Cu2 95.24(15) . .
O20 Gd2 Cu2 95.87(15) . .
O20 Gd2 O19 134.8(2) . .
O28 Gd2 Cu2 64.94(17) . .
O28 Gd2 O7 75.5(2) . .
O28 Gd2 O8 75.3(2) . .
O28 Gd2 O13 147.1(2) . .
O28 Gd2 O14 145.8(2) . .
O28 Gd2 O17 75.9(2) . .
O28 Gd2 O18 75.2(2) . .
O28 Gd2 O19 114.5(2) . .
O28 Gd2 O20 109.9(2) . .
O11 Gd3 Cu3 147.39(13) . .
O11 Gd3 O12 67.9(2) . .
O11 Gd3 O16 75.0(2) . .
O11 Gd3 O21 129.9(2) . .
O11 Gd3 O23 73.5(2) . .
O11 Gd3 O24 72.8(2) . .
O12 Gd3 Cu3 79.52(15) . .
O12 Gd3 O16 130.5(2) . .
O12 Gd3 O23 69.2(2) . .
O12 Gd3 O24 69.77(19) . .
O15 Gd3 Cu3 127.90(15) . .
O15 Gd3 O11 76.8(2) . .
O15 Gd3 O12 129.6(2) . .
O15 Gd3 O16 67.7(2) . .
O15 Gd3 O21 103.6(2) . .
O15 Gd3 O23 66.9(2) . .
O15 Gd3 O24 131.8(2) . .
O16 Gd3 Cu3 130.66(15) . .
O16 Gd3 O23 129.2(2) . .
O16 Gd3 O24 68.79(18) . .
O21 Gd3 Cu3 34.56(16) . .
O21 Gd3 O12 75.6(2) . .
O21 Gd3 O16 152.7(2) . .
O21 Gd3 O23 61.9(2) . .
O21 Gd3 O24 124.57(19) . .
O22 Gd3 Cu3 34.99(15) . .
O22 Gd3 O11 129.0(2) . .
O22 Gd3 O12 75.1(2) . .
O22 Gd3 O15 152.7(2) . .
O22 Gd3 O16 107.1(2) . .
O22 Gd3 O21 68.2(2) . .
O22 Gd3 O23 123.8(2) . .
O22 Gd3 O24 62.0(2) . .
O23 Gd3 Cu3 95.61(15) . .
O24 Gd3 Cu3 96.28(14) . .
O24 Gd3 O23 134.14(19) . .
O30 Gd3 Cu3 65.23(15) . .
O30 Gd3 O11 147.2(2) . .
O30 Gd3 O12 144.6(2) . .
O30 Gd3 O15 79.0(2) . .
O30 Gd3 O16 75.6(2) . .
O30 Gd3 O21 77.3(2) . .
O30 Gd3 O22 73.9(2) . .
O30 Gd3 O23 116.2(2) . .
O30 Gd3 O24 109.1(2) . .
C11 N1 Cu1 116.6(7) . .
C12 N1 C11 118.8(9) . .
C12 N1 Cu1 124.7(7) . .
C8 N2 C9 118.8(8) . .
C8 N2 Cu1 121.8(7) . .
C9 N2 Cu1 119.2(6) . .
C33 N3 C34 118.2(11) . .
C33 N3 Cu2 123.2(8) . .
C34 N3 Cu2 118.5(9) . .
C36 N4 Cu2 121.0(8) . .
C37 N4 C36 114.0(11) . .
C37 N4 Cu2 125.0(8) . .
C52 N5 C53 121.3(10) . .
C52 N5 Cu3 121.5(8) . .
C53 N5 Cu3 116.9(8) . .
C55 N6 Cu3 117.2(7) . .
C56 N6 C55 120.7(9) . .
C56 N6 Cu3 122.0(8) . .
C18 O1 Cu1 127.3(5) . .
C18 O1 Gd1 124.0(5) . .
Cu1 O1 Gd1 103.6(3) . .
C7 O2 Cu1 124.4(6) . .
C7 O2 Gd1 128.3(5) . .
Cu1 O2 Gd1 103.3(2) . .
C17 O3 C19 115.5(7) . .
C17 O3 Gd1 116.8(5) . .
C19 O3 Gd1 127.4(5) . .
C1 O4 Gd1 124.8(5) . .
C2 O4 C1 117.6(7) . .
C2 O4 Gd1 117.6(6) . .
C20 O5 Gd1 117.0(5) . .
C21 O6 Gd1 120.5(6) . .
C20 O7 Gd2 117.9(6) . .
C21 O8 Gd2 118.0(6) . .
C23 O9 Gd1 119.5(5) . .
C22 O10 Gd1 118.3(5) . .
C22 O11 Gd3 119.7(5) . .
C23 O12 Gd3 118.3(5) . .
C24 O13 Gd2 120.6(6) . .
C25 O14 Gd2 117.7(6) . .
C25 O15 Gd3 118.6(6) 2_677 .
C24 O16 Gd3 117.6(5) 2_677 .
C43 O17 Cu2 124.1(6) . .
C43 O17 Gd2 126.1(6) . .
Cu2 O17 Gd2 102.6(2) . .
C32 O18 Cu2 124.7(6) . .
C32 O18 Gd2 122.1(6) . .
Cu2 O18 Gd2 103.4(3) . .
C42 O19 C44 115.1(7) . .
C42 O19 Gd2 117.9(5) . .
C44 O19 Gd2 127.0(5) . .
C26 O20 Gd2 125.8(5) . .
C27 O20 C26 116.2(8) . .
C27 O20 Gd2 115.2(6) . .
C62 O21 Cu3 121.5(6) . .
C62 O21 Gd3 120.7(6) . .
Cu3 O21 Gd3 101.8(3) . .
C51 O22 Cu3 122.5(6) . .
C51 O22 Gd3 125.4(6) . .
Cu3 O22 Gd3 102.0(3) . .
C61 O23 C63 117.2(8) . .
C61 O23 Gd3 113.1(6) . .
C63 O23 Gd3 125.1(6) . .
C45 O24 Gd3 127.9(5) . .
C46 O24 C45 117.1(7) . .
C46 O24 Gd3 114.6(5) . .
C64 O25 Gd1 143.9(6) . .
C64 O26 Cu1 119.9(6) . .
C66 O27 Cu2 120.7(7) . .
C66 O28 Gd2 143.1(8) . .
C68 O29 Cu3 119.3(6) . .
C68 O30 Gd3 140.9(6) . .
C66 C67 H67A 119.3 . .
C66 C67 H67B 110.7 . .
C66 C67 H67C 97.6 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.4 . .
H10C O10W H10D 109.5 . .
H6WA O6W H6WB 89.4 . .
N7 C70 H70 121.8 . .
O31 C70 H70 121.8 . .
O31 C70 N7 116(2) . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.4 . .
N7 C71 H71A 108.2 . .
N7 C71 H71B 101.0 . .
N7 C71 H71C 118.8 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.4 . .
N7 C72 H72A 117.1 . .
N7 C72 H72B 102.1 . .
N7 C72 H72C 108.8 . .
C70 N7 C71 112.1(14) . .
C70 N7 C72 111.7(14) . .
C71 N7 C72 136(3) . .
H7WA O7W H7WB 96.9 . .
H7WA O7W H8WA 64.0 . .
H7WB O7W H8WA 68.0 . .
H2WA O2W H2WB 90.8 . .
H2WA O2W H3WA 65.1 . .
H2WA O2W H3WB 92.8 . .
H2WB O2W H3WA 156.0 . .
H2WB O2W H3WB 112.1 . .
H3WA O2W H3WB 71.6 . .
H9WA O9W H9WB 109.5 . .
H4WA O4W H4WB 109.5 . .
H2WA O3W H3WA 53.7 . .
H2WA O3W H3WB 76.3 . .
H3WA O3W H3WB 109.5 . .
H5WA O5W H5WB 109.5 . .
H1WA O1W H1WB 109.5 . .
H7WA O8W H8WA 55.2 . .
H7WA O8W H8WB 150.3 . .
H8WA O8W H8WB 104.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C1 O4 1.413(11) .
C2 C3 1.377(13) .
C2 C7 1.397(14) .
C2 O4 1.373(10) .
C3 H3 0.9300 .
C3 C4 1.398(14) .
C4 H4 0.9300 .
C4 C5 1.373(15) .
C5 H5 0.9300 .
C5 C6 1.400(14) .
C6 C7 1.402(13) .
C6 C8 1.411(14) .
C7 O2 1.324(10) .
C8 H8 0.9300 .
C8 N2 1.297(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.499(14) .
C9 N2 1.470(12) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.502(15) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 N1 1.482(12) .
C12 H12 0.9300 .
C12 C13 1.429(13) .
C12 N1 1.287(12) .
C13 C14 1.431(13) .
C13 C18 1.397(12) .
C14 H14 0.9300 .
C14 C15 1.356(14) .
C15 H15 0.9300 .
C15 C16 1.382(13) .
C16 H16 0.9300 .
C16 C17 1.372(12) .
C17 C18 1.428(12) .
C17 O3 1.394(11) .
C18 O1 1.321(10) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C19 O3 1.436(10) .
C20 C21 1.546(12) .
C20 O5 1.265(11) .
C20 O7 1.230(10) .
C21 O6 1.272(11) .
C21 O8 1.202(11) .
C22 C23 1.561(12) .
C22 O10 1.235(10) .
C22 O11 1.246(9) .
C23 O9 1.280(10) .
C23 O12 1.242(10) .
C24 C25 1.531(14) .
C24 O13 1.230(10) .
C24 O16 1.261(10) 2_677
C25 O14 1.259(11) .
C25 O15 1.262(11) 2_677
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C26 O20 1.464(12) .
C27 C28 1.376(14) .
C27 C32 1.390(14) .
C27 O20 1.369(11) .
C28 H28 0.9300 .
C28 C29 1.375(15) .
C29 H29 0.9300 .
C29 C30 1.374(16) .
C30 H30 0.9300 .
C30 C31 1.350(15) .
C31 C32 1.380(14) .
C31 C33 1.468(18) .
C32 O18 1.343(12) .
C33 H33 0.9300 .
C33 N3 1.302(16) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 C35 1.452(17) .
C34 N3 1.507(15) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.511(18) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 N4 1.502(13) .
C37 H37 0.9300 .
C37 C38 1.445(15) .
C37 N4 1.303(13) .
C38 C39 1.433(14) .
C38 C43 1.382(14) .
C39 H39 0.9300 .
C39 C40 1.356(15) .
C40 H40 0.9300 .
C40 C41 1.352(16) .
C41 H41 0.9300 .
C41 C42 1.364(13) .
C42 C43 1.403(13) .
C42 O19 1.367(12) .
C43 O17 1.344(11) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C44 O19 1.447(10) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C45 O24 1.443(10) .
C46 C47 1.372(12) .
C46 C51 1.402(13) .
C46 O24 1.391(11) .
C47 H47 0.9300 .
C47 C48 1.395(14) .
C48 H48 0.9300 .
C48 C49 1.362(15) .
C49 H49 0.9300 .
C49 C50 1.362(13) .
C50 C51 1.397(13) .
C50 C52 1.449(15) .
C51 O22 1.310(11) .
C52 H52 0.9300 .
C52 N5 1.287(13) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 C54 1.470(15) .
C53 N5 1.462(13) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C54 C55 1.463(15) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C55 N6 1.492(13) .
C56 H56 0.9300 .
C56 C57 1.448(15) .
C56 N6 1.248(12) .
C57 C58 1.373(14) .
C57 C62 1.424(13) .
C58 H58 0.9300 .
C58 C59 1.329(16) .
C59 H59 0.9300 .
C59 C60 1.408(17) .
C60 H60 0.9300 .
C60 C61 1.409(14) .
C61 C62 1.390(15) .
C61 O23 1.357(11) .
C62 O21 1.342(11) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C63 O23 1.442(11) .
C64 C65 1.482(13) .
C64 O25 1.235(11) .
C64 O26 1.281(11) .
C65 H65A 0.9605 .
C65 H65B 0.9606 .
C65 H65C 0.9606 .
C66 O27 1.250(14) .
C66 O28 1.246(13) .
C66 C67 1.529(18) .
C68 C69 1.492(13) .
C68 O29 1.270(12) .
C68 O30 1.262(12) .
C69 H69A 0.9606 .
C69 H69B 0.9604 .
C69 H69C 0.9601 .
Cu1 Gd1 3.4077(12) .
Cu1 N1 1.987(8) .
Cu1 N2 1.968(7) .
Cu1 O1 1.941(6) .
Cu1 O2 1.981(6) .
Cu1 O26 2.176(6) .
Cu2 Gd2 3.4223(13) .
Cu2 N3 1.961(9) .
Cu2 N4 1.961(10) .
Cu2 O17 1.990(6) .
Cu2 O18 1.958(7) .
Cu2 O27 2.190(8) .
Cu3 Gd3 3.3972(13) .
Cu3 N5 1.980(9) .
Cu3 N6 1.993(8) .
Cu3 O21 1.968(7) .
Cu3 O22 1.991(6) .
Cu3 O29 2.168(6) .
Gd1 O1 2.382(6) .
Gd1 O2 2.353(5) .
Gd1 O3 2.582(6) .
Gd1 O4 2.635(6) .
Gd1 O5 2.448(6) .
Gd1 O6 2.384(6) .
Gd1 O9 2.358(6) .
Gd1 O10 2.406(5) .
Gd1 O25 2.371(7) .
Gd2 O7 2.417(6) .
Gd2 O8 2.405(6) .
Gd2 O13 2.396(6) .
Gd2 O14 2.428(6) .
Gd2 O17 2.384(6) .
Gd2 O18 2.391(6) .
Gd2 O19 2.631(6) .
Gd2 O20 2.584(7) .
Gd2 O28 2.355(7) .
Gd3 O11 2.384(6) .
Gd3 O12 2.406(5) .
Gd3 O15 2.370(6) .
Gd3 O16 2.430(6) .
Gd3 O21 2.397(6) .
Gd3 O22 2.370(6) .
Gd3 O23 2.634(6) .
Gd3 O24 2.599(6) .
Gd3 O30 2.356(6) .
O15 C25 1.262(11) 2_677
O16 C24 1.261(11) 2_677
C67 H67A 0.9602 .
C67 H67B 0.9607 .
C67 H67C 0.9602 .
O10W H10C 0.8504 .
O10W H10D 0.8504 .
O6W H6WA 0.8706 .
O6W H6WB 0.8773 .
C70 H70 0.9300 .
C70 N7 1.403(10) .
C70 O31 1.06(3) .
C71 H71A 0.9602 .
C71 H71B 0.9606 .
C71 H71C 0.9604 .
C71 N7 1.468(8) .
C72 H72A 0.9608 .
C72 H72B 0.9604 .
C72 H72C 0.9602 .
C72 N7 1.473(8) .
O7W H7WA 0.8490 .
O7W H7WB 0.8726 .
O7W H8WA 1.2821 .
O2W H2WA 0.8513 .
O2W H2WB 0.8325 .
O2W H3WA 1.2085 .
O2W H3WB 1.1658 .
O9W H9WA 0.8507 .
O9W H9WB 0.8505 .
O4W H4WA 0.8502 .
O4W H4WB 0.8505 .
O3W H2WA 1.4258 .
O3W H3WA 0.8508 .
O3W H3WB 0.8501 .
O5W H5WA 0.8503 .
O5W H5WB 0.8504 .
O1W H1WA 0.8501 .
O1W H1WB 0.8503 .
O8W H7WA 1.4462 .
O8W H8WA 0.8331 .
O8W H8WB 0.8710 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C3 C4 C5 -2.5(19) . .
C2 C7 O2 Cu1 160.8(7) . .
C2 C7 O2 Gd1 7.1(12) . .
C3 C2 C7 C6 2.0(16) . .
C3 C2 C7 O2 179.8(9) . .
C3 C2 O4 C1 -5.9(14) . .
C3 C2 O4 Gd1 173.9(8) . .
C3 C4 C5 C6 1(2) . .
C4 C5 C6 C7 2.1(18) . .
C4 C5 C6 C8 -174.4(12) . .
C5 C6 C7 C2 -3.5(16) . .
C5 C6 C7 O2 178.9(10) . .
C5 C6 C8 N2 -174.0(12) . .
C6 C7 O2 Cu1 -21.6(12) . .
C6 C7 O2 Gd1 -175.3(7) . .
C6 C8 N2 C9 -172.2(12) . .
C6 C8 N2 Cu1 12.7(17) . .
C7 C2 C3 C4 1.0(17) . .
C7 C2 O4 C1 171.9(8) . .
C7 C2 O4 Gd1 -8.3(11) . .
C7 C6 C8 N2 10(2) . .
C8 C6 C7 C2 172.8(10) . .
C8 C6 C7 O2 -4.8(17) . .
C9 C10 C11 N1 -82.1(10) . .
C10 C9 N2 C8 -158.5(10) . .
C10 C9 N2 Cu1 16.8(13) . .
C10 C11 N1 C12 -145.9(9) . .
C10 C11 N1 Cu1 33.9(10) . .
C12 C13 C14 C15 179.4(9) . .
C12 C13 C18 C17 -176.0(8) . .
C12 C13 C18 O1 1.7(14) . .
C13 C12 N1 C11 177.9(9) . .
C13 C12 N1 Cu1 -1.8(14) . .
C13 C14 C15 C16 -2.6(14) . .
C13 C18 O1 Cu1 13.5(12) . .
C13 C18 O1 Gd1 163.8(6) . .
C14 C13 C18 C17 1.7(12) . .
C14 C13 C18 O1 179.4(8) . .
C14 C15 C16 C17 0.1(14) . .
C15 C16 C17 C18 3.4(13) . .
C15 C16 C17 O3 -175.5(8) . .
C16 C17 C18 C13 -4.3(13) . .
C16 C17 C18 O1 177.9(8) . .
C16 C17 O3 C19 13.3(12) . .
C16 C17 O3 Gd1 -160.7(7) . .
C17 C18 O1 Cu1 -168.8(6) . .
C17 C18 O1 Gd1 -18.5(10) . .
C18 C13 C14 C15 1.6(14) . .
C18 C17 O3 C19 -165.7(8) . .
C18 C17 O3 Gd1 20.3(9) . .
C20 C21 O6 Gd1 -10.5(10) . .
C20 C21 O8 Gd2 6.8(10) . .
C21 C20 O5 Gd1 13.7(10) . .
C21 C20 O7 Gd2 -3.9(10) . .
C22 C23 O9 Gd1 7.7(10) . .
C22 C23 O12 Gd3 -4.1(10) . .
C23 C22 O10 Gd1 -5.8(10) . .
C23 C22 O11 Gd3 10.7(9) . .
C24 C25 O14 Gd2 -1.0(10) . .
C25 C24 O13 Gd2 8.5(11) . .
C27 C28 C29 C30 -0.4(17) . .
C27 C32 O18 Cu2 -162.1(6) . .
C27 C32 O18 Gd2 -22.1(11) . .
C28 C27 C32 C31 -4.3(14) . .
C28 C27 C32 O18 177.4(8) . .
C28 C27 O20 C26 4.9(13) . .
C28 C27 O20 Gd2 -157.3(8) . .
C28 C29 C30 C31 -0.1(17) . .
C29 C30 C31 C32 -1.7(16) . .
C29 C30 C31 C33 173.1(10) . .
C30 C31 C32 C27 3.9(15) . .
C30 C31 C32 O18 -178.0(9) . .
C30 C31 C33 N3 174.4(12) . .
C31 C32 O18 Cu2 19.8(12) . .
C31 C32 O18 Gd2 159.8(7) . .
C31 C33 N3 C34 169.9(11) . .
C31 C33 N3 Cu2 -13.7(18) . .
C32 C27 C28 C29 2.7(15) . .
C32 C27 O20 C26 -175.3(8) . .
C32 C27 O20 Gd2 22.5(10) . .
C32 C31 C33 N3 -10.8(19) . .
C33 C31 C32 C27 -170.6(9) . .
C33 C31 C32 O18 7.5(15) . .
C34 C35 C36 N4 -65.9(16) . .
C35 C34 N3 C33 121.9(14) . .
C35 C34 N3 Cu2 -54.6(16) . .
C35 C36 N4 C37 -124.7(12) . .
C35 C36 N4 Cu2 53.7(14) . .
C37 C38 C39 C40 -176.7(13) . .
C37 C38 C43 C42 173.8(11) . .
C37 C38 C43 O17 -1.7(18) . .
C38 C37 N4 C36 -176.1(12) . .
C38 C37 N4 Cu2 5.6(17) . .
C38 C39 C40 C41 1(2) . .
C38 C43 O17 Cu2 -26.1(14) . .
C38 C43 O17 Gd2 -171.2(8) . .
C39 C38 C43 C42 -6.0(17) . .
C39 C38 C43 O17 178.5(10) . .
C39 C40 C41 C42 -2(2) . .
C40 C41 C42 C43 -1.3(19) . .
C40 C41 C42 O19 176.8(12) . .
C41 C42 C43 C38 5.2(17) . .
C41 C42 C43 O17 -179.1(10) . .
C41 C42 O19 C44 -13.5(15) . .
C41 C42 O19 Gd2 167.1(10) . .
C42 C43 O17 Cu2 158.3(8) . .
C42 C43 O17 Gd2 13.2(13) . .
C43 C38 C39 C40 3.2(19) . .
C43 C42 O19 C44 164.7(9) . .
C43 C42 O19 Gd2 -14.7(11) . .
C46 C47 C48 C49 -3.8(15) . .
C46 C51 O22 Cu3 158.2(6) . .
C46 C51 O22 Gd3 19.3(10) . .
C47 C46 C51 C50 2.9(13) . .
C47 C46 C51 O22 -178.7(8) . .
C47 C46 O24 C45 -12.6(12) . .
C47 C46 O24 Gd3 161.1(7) . .
C47 C48 C49 C50 4.2(16) . .
C48 C49 C50 C51 -1.0(15) . .
C48 C49 C50 C52 -173.1(9) . .
C49 C50 C51 C46 -2.5(13) . .
C49 C50 C51 O22 179.2(9) . .
C49 C50 C52 N5 -171.3(10) . .
C50 C51 O22 Cu3 -23.5(12) . .
C50 C51 O22 Gd3 -162.4(7) . .
C50 C52 N5 C53 -176.6(9) . .
C50 C52 N5 Cu3 10.0(14) . .
C51 C46 C47 C48 0.2(14) . .
C51 C46 O24 C45 164.0(8) . .
C51 C46 O24 Gd3 -22.3(9) . .
C51 C50 C52 N5 16.3(15) . .
C52 C50 C51 C46 169.7(8) . .
C52 C50 C51 O22 -8.5(14) . .
C53 C54 C55 N6 66.1(13) . .
C54 C53 N5 C52 -111.9(12) . .
C54 C53 N5 Cu3 61.8(11) . .
C54 C55 N6 C56 120.5(11) . .
C54 C55 N6 Cu3 -54.7(11) . .
C56 C57 C58 C59 174.2(11) . .
C56 C57 C62 C61 -170.6(9) . .
C56 C57 C62 O21 5.8(15) . .
C57 C56 N6 C55 173.7(9) . .
C57 C56 N6 Cu3 -11.4(15) . .
C57 C58 C59 C60 -1(2) . .
C57 C62 O21 Cu3 26.2(12) . .
C57 C62 O21 Gd3 156.1(7) . .
C58 C57 C62 C61 4.6(15) . .
C58 C57 C62 O21 -179.1(9) . .
C58 C59 C60 C61 -1(2) . .
C59 C60 C61 C62 4.9(17) . .
C59 C60 C61 O23 -177.0(11) . .
C60 C61 C62 C57 -6.5(15) . .
C60 C61 C62 O21 177.0(9) . .
C60 C61 O23 C63 3.9(15) . .
C60 C61 O23 Gd3 -153.2(9) . .
C61 C62 O21 Cu3 -157.4(7) . .
C61 C62 O21 Gd3 -27.5(11) . .
C62 C57 C58 C59 -1.0(18) . .
C62 C61 O23 C63 -177.9(9) . .
C62 C61 O23 Gd3 25.0(11) . .
C65 C64 O25 Gd1 -160.6(8) . .
C65 C64 O26 Cu1 168.2(7) . .
C69 C68 O29 Cu3 -158.4(7) . .
C69 C68 O30 Gd3 153.2(8) . .
Cu1 Gd1 O1 C18 -156.0(7) . .
Cu1 Gd1 O2 C7 157.9(8) . .
Cu1 Gd1 O3 C17 -19.0(6) . .
Cu1 Gd1 O3 C19 167.8(7) . .
Cu1 Gd1 O4 C1 -179.9(7) . .
Cu1 Gd1 O4 C2 0.3(6) . .
Cu1 Gd1 O5 C20 167.9(6) . .
Cu1 Gd1 O6 C21 15.5(8) . .
Cu1 Gd1 O9 C23 -131.0(6) . .
Cu1 Gd1 O10 C22 122.6(6) . .
Cu1 Gd1 O25 C64 -11.6(10) . .
Cu2 Gd2 O7 C20 122.0(6) . .
Cu2 Gd2 O8 C21 -131.1(6) . .
Cu2 Gd2 O13 C24 -4.4(9) . .
Cu2 Gd2 O14 C25 -175.2(7) . .
Cu2 Gd2 O17 C43 150.9(9) . .
Cu2 Gd2 O18 C32 -147.1(8) . .
Cu2 Gd2 O19 C42 6.7(7) . .
Cu2 Gd2 O19 C44 -172.6(7) . .
Cu2 Gd2 O20 C26 -178.5(7) . .
Cu2 Gd2 O20 C27 -18.3(6) . .
Cu2 Gd2 O28 C66 3.5(13) . .
Cu3 Gd3 O11 C22 -9.1(8) . .
Cu3 Gd3 O12 C23 -173.2(6) . .
Cu3 Gd3 O15 C25 138.2(6) . 2_677
Cu3 Gd3 O16 C24 -132.8(6) . 2_677
Cu3 Gd3 O21 C62 -138.1(7) . .
Cu3 Gd3 O22 C51 145.5(7) . .
Cu3 Gd3 O23 C61 -19.2(6) . .
Cu3 Gd3 O23 C63 -174.1(7) . .
Cu3 Gd3 O24 C45 -172.2(6) . .
Cu3 Gd3 O24 C46 14.9(5) . .
Cu3 Gd3 O30 C68 12.3(10) . .
Gd1 Cu1 N1 C11 -175.8(5) . .
Gd1 Cu1 N1 C12 3.9(9) . .
Gd1 Cu1 N2 C8 -37.3(10) . .
Gd1 Cu1 N2 C9 147.6(7) . .
Gd1 Cu1 O1 C18 155.0(8) . .
Gd1 Cu1 O2 C7 -159.1(8) . .
Gd1 Cu1 O26 C64 3.3(7) . .
Gd2 Cu2 N3 C33 27.3(12) . .
Gd2 Cu2 N3 C34 -156.3(8) . .
Gd2 Cu2 N4 C36 154.7(8) . .
Gd2 Cu2 N4 C37 -27.2(11) . .
Gd2 Cu2 O17 C43 -151.7(9) . .
Gd2 Cu2 O18 C32 145.9(8) . .
Gd2 Cu2 O27 C66 0.2(9) . .
Gd3 Cu3 N5 C52 -32.9(9) . .
Gd3 Cu3 N5 C53 153.4(6) . .
Gd3 Cu3 N6 C55 -157.8(5) . .
Gd3 Cu3 N6 C56 27.2(9) . .
Gd3 Cu3 O21 C62 137.6(8) . .
Gd3 Cu3 O22 C51 -146.8(7) . .
Gd3 Cu3 O29 C68 -8.8(8) . .
N1 C12 C13 C14 174.4(9) . .
N1 C12 C13 C18 -7.8(15) . .
N1 Cu1 Gd1 O1 10.9(4) . .
N1 Cu1 Gd1 O2 -143.6(4) . .
N1 Cu1 Gd1 O3 7.9(3) . .
N1 Cu1 Gd1 O4 -131.3(3) . .
N1 Cu1 Gd1 O5 -60.6(3) . .
N1 Cu1 Gd1 O6 -63.3(4) . .
N1 Cu1 Gd1 O9 163.0(3) . .
N1 Cu1 Gd1 O10 75.2(4) . .
N1 Cu1 Gd1 O25 110.6(4) . .
N1 Cu1 N2 C8 127.5(9) . .
N1 Cu1 N2 C9 -47.6(8) . .
N1 Cu1 O1 C18 -17.2(7) . .
N1 Cu1 O1 Gd1 -172.1(3) . .
N1 Cu1 O2 C7 -64.9(9) . .
N1 Cu1 O2 Gd1 94.2(6) . .
N1 Cu1 O26 C64 -131.1(7) . .
N2 C9 C10 C11 52.2(12) . .
N2 Cu1 Gd1 O1 169.7(4) . .
N2 Cu1 Gd1 O2 15.2(4) . .
N2 Cu1 Gd1 O3 166.7(4) . .
N2 Cu1 Gd1 O4 27.6(4) . .
N2 Cu1 Gd1 O5 98.3(4) . .
N2 Cu1 Gd1 O6 95.5(5) . .
N2 Cu1 Gd1 O9 -38.1(4) . .
N2 Cu1 Gd1 O10 -125.9(4) . .
N2 Cu1 Gd1 O25 -90.6(4) . .
N2 Cu1 N1 C11 19.9(7) . .
N2 Cu1 N1 C12 -160.3(8) . .
N2 Cu1 O1 C18 100.2(19) . .
N2 Cu1 O1 Gd1 -54.8(19) . .
N2 Cu1 O2 C7 32.3(7) . .
N2 Cu1 O2 Gd1 -168.6(3) . .
N2 Cu1 O26 C64 134.4(7) . .
N3 C34 C35 C36 67.7(17) . .
N3 Cu2 Gd2 O7 63.1(5) . .
N3 Cu2 Gd2 O8 151.9(4) . .
N3 Cu2 Gd2 O13 -76.7(5) . .
N3 Cu2 Gd2 O14 -74.6(4) . .
N3 Cu2 Gd2 O17 -154.9(5) . .
N3 Cu2 Gd2 O18 2.2(5) . .
N3 Cu2 Gd2 O19 -142.2(4) . .
N3 Cu2 Gd2 O20 -6.0(4) . .
N3 Cu2 Gd2 O28 103.2(5) . .
N3 Cu2 N4 C36 -38.9(10) . .
N3 Cu2 N4 C37 139.3(10) . .
N3 Cu2 O17 C43 -66.6(14) . .
N3 Cu2 O17 Gd2 85.1(11) . .
N3 Cu2 O18 C32 -32.4(7) . .
N3 Cu2 O18 Gd2 -178.4(4) . .
N3 Cu2 O27 C66 -132.6(10) . .
N4 C37 C38 C39 -167.1(12) . .
N4 C37 C38 C43 13(2) . .
N4 Cu2 Gd2 O7 -135.5(4) . .
N4 Cu2 Gd2 O8 -46.7(4) . .
N4 Cu2 Gd2 O13 84.7(5) . .
N4 Cu2 Gd2 O14 86.8(4) . .
N4 Cu2 Gd2 O17 6.5(5) . .
N4 Cu2 Gd2 O18 163.6(5) . .
N4 Cu2 Gd2 O19 19.2(4) . .
N4 Cu2 Gd2 O20 155.4(4) . .
N4 Cu2 Gd2 O28 -95.4(4) . .
N4 Cu2 N3 C33 -139.0(10) . .
N4 Cu2 N3 C34 37.4(9) . .
N4 Cu2 O17 C43 33.0(8) . .
N4 Cu2 O17 Gd2 -175.2(4) . .
N4 Cu2 O18 C32 72.4(16) . .
N4 Cu2 O18 Gd2 -73.6(16) . .
N4 Cu2 O27 C66 132.3(10) . .
N5 C53 C54 C55 -69.6(13) . .
N5 Cu3 Gd3 O11 83.3(4) . .
N5 Cu3 Gd3 O12 83.6(3) . .
N5 Cu3 Gd3 O15 -143.8(4) . .
N5 Cu3 Gd3 O16 -51.7(4) . .
N5 Cu3 Gd3 O21 163.4(4) . .
N5 Cu3 Gd3 O22 4.7(4) . .
N5 Cu3 Gd3 O23 151.2(3) . .
N5 Cu3 Gd3 O24 15.6(3) . .
N5 Cu3 Gd3 O30 -92.5(4) . .
N5 Cu3 N6 C55 38.7(7) . .
N5 Cu3 N6 C56 -136.4(8) . .
N5 Cu3 O21 C62 62.0(16) . .
N5 Cu3 O21 Gd3 -75.6(14) . .
N5 Cu3 O22 C51 36.7(7) . .
N5 Cu3 O22 Gd3 -176.5(3) . .
N5 Cu3 O29 C68 123.0(8) . .
N6 C56 C57 C58 170.6(10) . .
N6 C56 C57 C62 -14.3(17) . .
N6 Cu3 Gd3 O11 -74.3(4) . .
N6 Cu3 Gd3 O12 -74.1(4) . .
N6 Cu3 Gd3 O15 58.6(4) . .
N6 Cu3 Gd3 O16 150.6(4) . .
N6 Cu3 Gd3 O21 5.8(4) . .
N6 Cu3 Gd3 O22 -153.0(4) . .
N6 Cu3 Gd3 O23 -6.5(3) . .
N6 Cu3 Gd3 O24 -142.1(3) . .
N6 Cu3 Gd3 O30 109.8(4) . .
N6 Cu3 N5 C52 131.1(8) . .
N6 Cu3 N5 C53 -42.5(7) . .
N6 Cu3 O21 C62 -38.2(7) . .
N6 Cu3 O21 Gd3 -175.8(3) . .
N6 Cu3 O22 C51 -56.9(12) . .
N6 Cu3 O22 Gd3 89.9(9) . .
N6 Cu3 O29 C68 -143.3(8) . .
O1 Cu1 Gd1 O2 -154.5(4) . .
O1 Cu1 Gd1 O3 -3.0(3) . .
O1 Cu1 Gd1 O4 -142.2(3) . .
O1 Cu1 Gd1 O5 -71.5(3) . .
O1 Cu1 Gd1 O6 -74.2(4) . .
O1 Cu1 Gd1 O9 152.1(3) . .
O1 Cu1 Gd1 O10 64.3(3) . .
O1 Cu1 Gd1 O25 99.7(3) . .
O1 Cu1 N1 C11 -168.4(7) . .
O1 Cu1 N1 C12 11.3(8) . .
O1 Cu1 N2 C8 10(2) . .
O1 Cu1 N2 C9 -164.8(16) . .
O1 Cu1 O2 C7 -141.9(7) . .
O1 Cu1 O2 Gd1 17.2(2) . .
O1 Cu1 O26 C64 -39.0(7) . .
O1 Gd1 O2 C7 142.8(7) . .
O1 Gd1 O2 Cu1 -15.1(2) . .
O1 Gd1 O3 C17 -20.9(5) . .
O1 Gd1 O3 C19 166.0(7) . .
O1 Gd1 O4 C1 156.8(7) . .
O1 Gd1 O4 C2 -23.0(7) . .
O1 Gd1 O5 C20 135.0(6) . .
O1 Gd1 O6 C21 -29.8(7) . .
O1 Gd1 O9 C23 -100.2(7) . .
O1 Gd1 O10 C22 154.6(6) . .
O1 Gd1 O25 C64 23.0(10) . .
O2 Cu1 Gd1 O1 154.5(4) . .
O2 Cu1 Gd1 O3 151.5(3) . .
O2 Cu1 Gd1 O4 12.3(3) . .
O2 Cu1 Gd1 O5 83.0(3) . .
O2 Cu1 Gd1 O6 80.3(4) . .
O2 Cu1 Gd1 O9 -53.4(3) . .
O2 Cu1 Gd1 O10 -141.2(3) . .
O2 Cu1 Gd1 O25 -105.8(3) . .
O2 Cu1 N1 C11 116.5(8) . .
O2 Cu1 N1 C12 -63.7(10) . .
O2 Cu1 N2 C8 -27.1(9) . .
O2 Cu1 N2 C9 157.8(8) . .
O2 Cu1 O1 C18 138.0(7) . .
O2 Cu1 O1 Gd1 -17.0(2) . .
O2 Cu1 O26 C64 43.7(7) . .
O2 Gd1 O1 C18 -140.6(6) . .
O2 Gd1 O1 Cu1 15.4(2) . .
O2 Gd1 O3 C17 0.4(6) . .
O2 Gd1 O3 C19 -172.7(6) . .
O2 Gd1 O4 C1 -172.0(7) . .
O2 Gd1 O4 C2 8.2(6) . .
O2 Gd1 O5 C20 -157.6(6) . .
O2 Gd1 O6 C21 65.1(7) . .
O2 Gd1 O9 C23 -158.4(6) . .
O2 Gd1 O10 C22 78.4(8) . .
O2 Gd1 O25 C64 -45.5(10) . .
O3 C17 C18 C13 174.8(7) . .
O3 C17 C18 O1 -3.0(11) . .
O3 Gd1 O1 C18 20.6(6) . .
O3 Gd1 O1 Cu1 176.6(3) . .
O3 Gd1 O2 C7 122.2(7) . .
O3 Gd1 O2 Cu1 -35.7(3) . .
O3 Gd1 O4 C1 75.0(7) . .
O3 Gd1 O4 C2 -104.8(6) . .
O3 Gd1 O5 C20 69.2(6) . .
O3 Gd1 O6 C21 -60.7(6) . .
O3 Gd1 O9 C23 13.2(7) . .
O3 Gd1 O10 C22 -157.2(7) . .
O3 Gd1 O25 C64 78.5(11) . .
O4 C2 C3 C4 178.6(10) . .
O4 C2 C7 C6 -175.8(9) . .
O4 C2 C7 O2 1.9(13) . .
O4 Gd1 O1 C18 -110.7(6) . .
O4 Gd1 O1 Cu1 45.3(3) . .
O4 Gd1 O2 C7 -8.1(7) . .
O4 Gd1 O2 Cu1 -166.0(3) . .
O4 Gd1 O3 C17 85.8(6) . .
O4 Gd1 O3 C19 -87.3(7) . .
O4 Gd1 O5 C20 -94.7(6) . .
O4 Gd1 O6 C21 88.3(6) . .
O4 Gd1 O9 C23 148.1(7) . .
O4 Gd1 O10 C22 -22.3(7) . .
O4 Gd1 O25 C64 -93.8(11) . .
O5 C20 C21 O6 -2.7(12) . .
O5 C20 C21 O8 178.6(8) . .
O5 C20 O7 Gd2 175.4(6) . .
O5 Gd1 O1 C18 -53.4(6) . .
O5 Gd1 O1 Cu1 102.6(3) . .
O5 Gd1 O2 C7 65.3(7) . .
O5 Gd1 O2 Cu1 -92.7(3) . .
O5 Gd1 O3 C17 62.8(5) . .
O5 Gd1 O3 C19 -110.4(7) . .
O5 Gd1 O4 C1 97.7(7) . .
O5 Gd1 O4 C2 -82.1(6) . .
O5 Gd1 O6 C21 12.5(6) . .
O5 Gd1 O9 C23 114.5(6) . .
O5 Gd1 O10 C22 -119.1(6) . .
O5 Gd1 O25 C64 5.0(13) . .
O6 C21 O8 Gd2 -171.8(7) . .
O6 Gd1 O1 C18 -13.5(7) . .
O6 Gd1 O1 Cu1 142.5(2) . .
O6 Gd1 O2 C7 17.6(8) . .
O6 Gd1 O2 Cu1 -140.4(3) . .
O6 Gd1 O3 C17 133.4(6) . .
O6 Gd1 O3 C19 -39.7(7) . .
O6 Gd1 O4 C1 27.2(7) . .
O6 Gd1 O4 C2 -152.6(6) . .
O6 Gd1 O5 C20 -13.6(6) . .
O6 Gd1 O9 C23 69.5(6) . .
O6 Gd1 O10 C22 -76.5(6) . .
O6 Gd1 O25 C64 163.5(9) . .
O7 C20 C21 O6 176.8(8) . .
O7 C20 C21 O8 -2.0(12) . .
O7 C20 O5 Gd1 -165.6(7) . .
O7 Gd2 O8 C21 -6.3(6) . .
O7 Gd2 O13 C24 -154.0(7) . .
O7 Gd2 O14 C25 47.5(7) . .
O7 Gd2 O17 C43 -133.9(7) . .
O7 Gd2 O17 Cu2 75.2(5) . .
O7 Gd2 O18 C32 77.7(7) . .
O7 Gd2 O18 Cu2 -135.3(3) . .
O7 Gd2 O19 C42 162.2(6) . .
O7 Gd2 O19 C44 -17.1(8) . .
O7 Gd2 O20 C26 50.3(7) . .
O7 Gd2 O20 C27 -149.4(6) . .
O7 Gd2 O28 C66 153.1(14) . .
O8 C21 O6 Gd1 168.1(7) . .
O8 Gd2 O7 C20 5.1(6) . .
O8 Gd2 O13 C24 136.4(7) . .
O8 Gd2 O14 C25 -47.2(7) . .
O8 Gd2 O17 C43 -71.3(8) . .
O8 Gd2 O17 Cu2 137.8(3) . .
O8 Gd2 O18 C32 156.6(6) . .
O8 Gd2 O18 Cu2 -56.3(5) . .
O8 Gd2 O19 C42 131.9(7) . .
O8 Gd2 O19 C44 -47.4(7) . .
O8 Gd2 O20 C26 27.3(8) . .
O8 Gd2 O20 C27 -172.4(5) . .
O8 Gd2 O28 C66 -136.6(14) . .
O9 C23 O12 Gd3 173.3(7) . .
O9 Gd1 O1 C18 152.9(6) . .
O9 Gd1 O1 Cu1 -51.0(5) . .
O9 Gd1 O2 C7 -65.2(7) . .
O9 Gd1 O2 Cu1 136.9(2) . .
O9 Gd1 O3 C17 -169.4(5) . .
O9 Gd1 O3 C19 17.4(8) . .
O9 Gd1 O4 C1 -56.2(7) . .
O9 Gd1 O4 C2 123.9(6) . .
O9 Gd1 O5 C20 -62.3(7) . .
O9 Gd1 O6 C21 157.2(6) . .
O9 Gd1 O10 C22 6.9(6) . .
O9 Gd1 O25 C64 -148.5(11) . .
O10 C22 C23 O9 -1.2(12) . .
O10 C22 C23 O12 176.5(8) . .
O10 C22 O11 Gd3 -170.3(7) . .
O10 Gd1 O1 C18 72.1(6) . .
O10 Gd1 O1 Cu1 -131.9(2) . .
O10 Gd1 O2 C7 -128.5(7) . .
O10 Gd1 O2 Cu1 73.5(5) . .
O10 Gd1 O3 C17 -148.5(6) . .
O10 Gd1 O3 C19 38.3(7) . .
O10 Gd1 O4 C1 -26.6(8) . .
O10 Gd1 O4 C2 153.6(6) . .
O10 Gd1 O5 C20 31.3(7) . .
O10 Gd1 O6 C21 -132.1(7) . .
O10 Gd1 O9 C23 -7.7(6) . .
O10 Gd1 O25 C64 140.2(11) . .
O11 C22 C23 O9 177.9(7) . .
O11 C22 C23 O12 -4.4(12) . .
O11 C22 O10 Gd1 175.3(7) . .
O11 Gd3 O12 C23 6.6(6) . .
O11 Gd3 O15 C25 -65.7(7) . 2_677
O11 Gd3 O16 C24 70.4(6) . 2_677
O11 Gd3 O21 C62 -1.9(7) . .
O11 Gd3 O21 Cu3 136.2(2) . .
O11 Gd3 O22 C51 8.3(7) . .
O11 Gd3 O22 Cu3 -137.2(2) . .
O11 Gd3 O23 C61 129.5(6) . .
O11 Gd3 O23 C63 -25.5(7) . .
O11 Gd3 O24 C45 39.3(6) . .
O11 Gd3 O24 C46 -133.6(6) . .
O11 Gd3 O30 C68 -163.6(9) . .
O12 C23 O9 Gd1 -169.7(7) . .
O12 Gd3 O11 C22 -9.4(6) . .
O12 Gd3 O15 C25 -111.6(7) . 2_677
O12 Gd3 O16 C24 112.5(6) . 2_677
O12 Gd3 O21 C62 -45.8(6) . .
O12 Gd3 O21 Cu3 92.4(2) . .
O12 Gd3 O22 C51 52.5(6) . .
O12 Gd3 O22 Cu3 -93.0(3) . .
O12 Gd3 O23 C61 57.4(6) . .
O12 Gd3 O23 C63 -97.6(7) . .
O12 Gd3 O24 C45 111.4(7) . .
O12 Gd3 O24 C46 -61.4(5) . .
O12 Gd3 O30 C68 5.7(12) . .
O13 C24 C25 O14 -4.9(12) . .
O13 C24 C25 O15 175.7(8) . 2_677
O13 Gd2 O7 C20 -78.7(6) . .
O13 Gd2 O8 C21 72.9(6) . .
O13 Gd2 O14 C25 3.6(6) . .
O13 Gd2 O17 C43 13.3(8) . .
O13 Gd2 O17 Cu2 -137.7(2) . .
O13 Gd2 O18 C32 -10.2(7) . .
O13 Gd2 O18 Cu2 136.9(3) . .
O13 Gd2 O19 C42 -143.0(7) . .
O13 Gd2 O19 C44 37.7(7) . .
O13 Gd2 O20 C26 -29.8(7) . .
O13 Gd2 O20 C27 130.5(6) . .
O13 Gd2 O28 C66 -176.6(12) . .
O14 Gd2 O7 C20 -119.9(6) . .
O14 Gd2 O8 C21 119.4(6) . .
O14 Gd2 O13 C24 -6.7(6) . .
O14 Gd2 O17 C43 58.1(7) . .
O14 Gd2 O17 Cu2 -92.8(3) . .
O14 Gd2 O18 C32 -51.2(6) . .
O14 Gd2 O18 Cu2 95.9(3) . .
O14 Gd2 O19 C42 -71.5(7) . .
O14 Gd2 O19 C44 109.2(7) . .
O14 Gd2 O20 C26 -100.4(8) . .
O14 Gd2 O20 C27 59.8(6) . .
O14 Gd2 O28 C66 7.3(16) . .
O15 C25 O14 Gd2 178.3(7) 2_677 .
O15 Gd3 O11 C22 -152.7(6) . .
O15 Gd3 O12 C23 55.6(7) . .
O15 Gd3 O16 C24 -11.3(6) . 2_677
O15 Gd3 O21 C62 82.2(6) . .
O15 Gd3 O21 Cu3 -139.7(2) . .
O15 Gd3 O22 C51 -150.2(6) . .
O15 Gd3 O22 Cu3 64.3(5) . .
O15 Gd3 O23 C61 -148.1(7) . .
O15 Gd3 O23 C63 56.9(7) . .
O15 Gd3 O24 C45 -14.1(7) . .
O15 Gd3 O24 C46 173.0(5) . .
O15 Gd3 O30 C68 153.5(11) . .
O16 C24 C25 O14 176.0(8) 2_677 .
O16 C24 C25 O15 -3.4(12) 2_677 2_677
O16 C24 O13 Gd2 -172.5(7) 2_677 .
O16 Gd3 O11 C22 137.2(6) . .
O16 Gd3 O12 C23 -37.7(7) . .
O16 Gd3 O15 C25 13.2(6) . 2_677
O16 Gd3 O21 C62 149.8(6) . .
O16 Gd3 O21 Cu3 -72.1(5) . .
O16 Gd3 O22 C51 -75.9(6) . .
O16 Gd3 O22 Cu3 138.6(2) . .
O16 Gd3 O23 C61 -176.7(6) . .
O16 Gd3 O23 C63 28.3(8) . .
O16 Gd3 O24 C45 -40.9(6) . .
O16 Gd3 O24 C46 146.3(6) . .
O16 Gd3 O30 C68 -136.9(11) . .
O17 Cu2 Gd2 O7 -142.0(4) . .
O17 Cu2 Gd2 O8 -53.1(3) . .
O17 Cu2 Gd2 O13 78.2(4) . .
O17 Cu2 Gd2 O14 80.3(3) . .
O17 Cu2 Gd2 O18 157.1(4) . .
O17 Cu2 Gd2 O19 12.8(3) . .
O17 Cu2 Gd2 O20 148.9(3) . .
O17 Cu2 Gd2 O28 -101.8(4) . .
O17 Cu2 N3 C33 -39.9(18) . .
O17 Cu2 N3 C34 136.5(11) . .
O17 Cu2 N4 C36 159.1(9) . .
O17 Cu2 N4 C37 -22.8(10) . .
O17 Cu2 O18 C32 130.5(7) . .
O17 Cu2 O18 Gd2 -15.4(3) . .
O17 Cu2 O27 C66 42.2(10) . .
O17 Gd2 O7 C20 75.8(7) . .
O17 Gd2 O8 C21 -158.6(6) . .
O17 Gd2 O13 C24 41.6(8) . .
O17 Gd2 O14 C25 -140.2(7) . .
O17 Gd2 O18 C32 -133.2(7) . .
O17 Gd2 O18 Cu2 13.9(2) . .
O17 Gd2 O19 C42 14.9(7) . .
O17 Gd2 O19 C44 -164.4(7) . .
O17 Gd2 O20 C26 -157.7(7) . .
O17 Gd2 O20 C27 2.6(6) . .
O17 Gd2 O28 C66 -31.4(13) . .
O18 Cu2 Gd2 O7 60.9(3) . .
O18 Cu2 Gd2 O8 149.7(3) . .
O18 Cu2 Gd2 O13 -78.9(4) . .
O18 Cu2 Gd2 O14 -76.8(3) . .
O18 Cu2 Gd2 O17 -157.1(4) . .
O18 Cu2 Gd2 O19 -144.4(3) . .
O18 Cu2 Gd2 O20 -8.2(3) . .
O18 Cu2 Gd2 O28 101.0(3) . .
O18 Cu2 N3 C33 28.8(10) . .
O18 Cu2 N3 C34 -154.8(9) . .
O18 Cu2 N4 C36 -143.3(13) . .
O18 Cu2 N4 C37 35(2) . .
O18 Cu2 O17 C43 -136.3(8) . .
O18 Cu2 O17 Gd2 15.4(3) . .
O18 Cu2 O27 C66 -41.6(10) . .
O18 Gd2 O7 C20 153.1(6) . .
O18 Gd2 O8 C21 -97.0(7) . .
O18 Gd2 O13 C24 -50.2(8) . .
O18 Gd2 O14 C25 150.7(7) . .
O18 Gd2 O17 C43 137.3(8) . .
O18 Gd2 O17 Cu2 -13.6(2) . .
O18 Gd2 O19 C42 -15.7(8) . .
O18 Gd2 O19 C44 165.0(6) . .
O18 Gd2 O20 C26 176.3(8) . .
O18 Gd2 O20 C27 -23.4(5) . .
O18 Gd2 O28 C66 37.9(13) . .
O19 C42 C43 C38 -173.1(10) . .
O19 C42 C43 O17 2.6(14) . .
O19 Gd2 O7 C20 -25.1(7) . .
O19 Gd2 O8 C21 148.5(7) . .
O19 Gd2 O13 C24 67.1(7) . .
O19 Gd2 O14 C25 -76.0(6) . .
O19 Gd2 O17 C43 -14.6(7) . .
O19 Gd2 O17 Cu2 -165.5(4) . .
O19 Gd2 O18 C32 -104.1(6) . .
O19 Gd2 O18 Cu2 43.0(4) . .
O19 Gd2 O20 C26 -75.1(8) . .
O19 Gd2 O20 C27 85.1(6) . .
O19 Gd2 O28 C66 -80.7(14) . .
O20 C27 C28 C29 -177.5(9) . .
O20 C27 C32 C31 175.8(8) . .
O20 C27 C32 O18 -2.4(12) . .
O20 Gd2 O7 C20 -157.4(7) . .
O20 Gd2 O8 C21 17.2(7) . .
O20 Gd2 O13 C24 -81.0(7) . .
O20 Gd2 O14 C25 85.1(7) . .
O20 Gd2 O17 C43 112.4(7) . .
O20 Gd2 O17 Cu2 -38.6(4) . .
O20 Gd2 O18 C32 23.7(6) . .
O20 Gd2 O18 Cu2 170.8(4) . .
O20 Gd2 O19 C42 -97.0(7) . .
O20 Gd2 O19 C44 83.7(7) . .
O20 Gd2 O28 C66 90.7(14) . .
O21 Cu3 Gd3 O11 -80.1(4) . .
O21 Cu3 Gd3 O12 -79.8(3) . .
O21 Cu3 Gd3 O15 52.8(3) . .
O21 Cu3 Gd3 O16 144.8(3) . .
O21 Cu3 Gd3 O22 -158.8(3) . .
O21 Cu3 Gd3 O23 -12.2(3) . .
O21 Cu3 Gd3 O24 -147.9(3) . .
O21 Cu3 Gd3 O30 104.0(3) . .
O21 Cu3 N5 C52 31.2(18) . .
O21 Cu3 N5 C53 -142.5(12) . .
O21 Cu3 N6 C55 -153.8(7) . .
O21 Cu3 N6 C56 31.1(8) . .
O21 Cu3 O22 C51 -132.2(7) . .
O21 Cu3 O22 Gd3 14.6(2) . .
O21 Cu3 O29 C68 -51.2(8) . .
O21 Gd3 O11 C22 -55.9(7) . .
O21 Gd3 O12 C23 151.6(7) . .
O21 Gd3 O15 C25 165.9(6) . 2_677
O21 Gd3 O16 C24 -87.4(8) . 2_677
O21 Gd3 O22 C51 132.7(7) . .
O21 Gd3 O22 Cu3 -12.8(2) . .
O21 Gd3 O23 C61 -27.0(6) . .
O21 Gd3 O23 C63 178.0(7) . .
O21 Gd3 O24 C45 166.3(6) . .
O21 Gd3 O24 C46 -6.6(6) . .
O21 Gd3 O30 C68 46.6(10) . .
O22 Cu3 Gd3 O11 78.7(4) . .
O22 Cu3 Gd3 O12 78.9(3) . .
O22 Cu3 Gd3 O15 -148.5(3) . .
O22 Cu3 Gd3 O16 -56.4(3) . .
O22 Cu3 Gd3 O21 158.8(3) . .
O22 Cu3 Gd3 O23 146.5(3) . .
O22 Cu3 Gd3 O24 10.9(3) . .
O22 Cu3 Gd3 O30 -97.2(3) . .
O22 Cu3 N5 C52 -29.7(8) . .
O22 Cu3 N5 C53 156.6(7) . .
O22 Cu3 N6 C55 131.7(9) . .
O22 Cu3 N6 C56 -43.4(14) . .
O22 Cu3 O21 C62 123.3(7) . .
O22 Cu3 O21 Gd3 -14.4(2) . .
O22 Cu3 O29 C68 33.8(8) . .
O22 Gd3 O11 C22 37.2(7) . .
O22 Gd3 O12 C23 -137.6(7) . .
O22 Gd3 O15 C25 97.3(8) . 2_677
O22 Gd3 O16 C24 -162.8(6) . 2_677
O22 Gd3 O21 C62 -125.2(6) . .
O22 Gd3 O21 Cu3 12.9(2) . .
O22 Gd3 O23 C61 3.2(7) . .
O22 Gd3 O23 C63 -151.8(6) . .
O22 Gd3 O24 C45 -165.1(7) . .
O22 Gd3 O24 C46 22.0(5) . .
O22 Gd3 O30 C68 -24.0(10) . .
O23 C61 C62 C57 175.3(9) . .
O23 C61 C62 O21 -1.3(14) . .
O23 Gd3 O11 C22 -83.2(6) . .
O23 Gd3 O12 C23 86.6(6) . .
O23 Gd3 O15 C25 -143.1(7) . 2_677
O23 Gd3 O16 C24 17.2(7) . 2_677
O23 Gd3 O21 C62 28.1(6) . .
O23 Gd3 O21 Cu3 166.2(3) . .
O23 Gd3 O22 C51 104.1(6) . .
O23 Gd3 O22 Cu3 -41.3(3) . .
O23 Gd3 O24 C45 83.7(7) . .
O23 Gd3 O24 C46 -89.2(6) . .
O23 Gd3 O30 C68 96.2(10) . .
O24 C46 C47 C48 176.5(8) . .
O24 C46 C51 C50 -173.8(7) . .
O24 C46 C51 O22 4.6(11) . .
O24 Gd3 O11 C22 65.2(6) . .
O24 Gd3 O12 C23 -72.5(6) . .
O24 Gd3 O15 C25 -13.7(8) . 2_677
O24 Gd3 O16 C24 147.5(7) . 2_677
O24 Gd3 O21 C62 -98.1(6) . .
O24 Gd3 O21 Cu3 40.0(3) . .
O24 Gd3 O22 C51 -22.2(6) . .
O24 Gd3 O22 Cu3 -167.7(3) . .
O24 Gd3 O23 C61 85.2(7) . .
O24 Gd3 O23 C63 -69.7(7) . .
O24 Gd3 O30 C68 -75.9(11) . .
O25 C64 O26 Cu1 -10.9(13) . .
O25 Gd1 O1 C18 136.4(6) . .
O25 Gd1 O1 Cu1 -67.6(3) . .
O25 Gd1 O2 C7 -139.4(7) . .
O25 Gd1 O2 Cu1 62.7(3) . .
O25 Gd1 O3 C17 -84.0(6) . .
O25 Gd1 O3 C19 102.9(7) . .
O25 Gd1 O4 C1 -116.2(7) . .
O25 Gd1 O4 C2 64.0(6) . .
O25 Gd1 O5 C20 152.8(6) . .
O25 Gd1 O6 C21 -155.1(6) . .
O25 Gd1 O9 C23 -83.9(6) . .
O25 Gd1 O10 C22 89.5(6) . .
O26 C64 O25 Gd1 18.6(17) . .
O26 Cu1 Gd1 O1 -97.9(3) . .
O26 Cu1 Gd1 O2 107.6(3) . .
O26 Cu1 Gd1 O3 -101.0(2) . .
O26 Cu1 Gd1 O4 119.9(2) . .
O26 Cu1 Gd1 O5 -169.4(2) . .
O26 Cu1 Gd1 O6 -172.2(4) . .
O26 Cu1 Gd1 O9 54.2(2) . .
O26 Cu1 Gd1 O10 -33.6(2) . .
O26 Cu1 Gd1 O25 1.7(2) . .
O26 Cu1 N1 C11 -75.6(7) . .
O26 Cu1 N1 C12 104.2(8) . .
O26 Cu1 N2 C8 -125.7(9) . .
O26 Cu1 N2 C9 59.1(8) . .
O26 Cu1 O1 C18 -123.6(7) . .
O26 Cu1 O1 Gd1 81.4(3) . .
O26 Cu1 O2 C7 126.8(6) . .
O26 Cu1 O2 Gd1 -74.1(3) . .
O27 C66 O28 Gd2 -5(2) . .
O27 Cu2 Gd2 O7 -41.2(3) . .
O27 Cu2 Gd2 O8 47.7(3) . .
O27 Cu2 Gd2 O13 179.0(4) . .
O27 Cu2 Gd2 O14 -178.9(3) . .
O27 Cu2 Gd2 O17 100.8(4) . .
O27 Cu2 Gd2 O18 -102.1(4) . .
O27 Cu2 Gd2 O19 113.6(3) . .
O27 Cu2 Gd2 O20 -110.3(3) . .
O27 Cu2 Gd2 O28 -1.0(3) . .
O27 Cu2 N3 C33 123.2(10) . .
O27 Cu2 N3 C34 -60.4(10) . .
O27 Cu2 N4 C36 65.6(9) . .
O27 Cu2 N4 C37 -116.2(10) . .
O27 Cu2 O17 C43 129.7(8) . .
O27 Cu2 O17 Gd2 -78.5(3) . .
O27 Cu2 O18 C32 -136.4(6) . .
O27 Cu2 O18 Gd2 77.6(3) . .
O28 C66 O27 Cu2 1.8(18) . .
O28 Gd2 O7 C20 84.9(6) . .
O28 Gd2 O8 C21 -86.4(6) . .
O28 Gd2 O13 C24 175.7(6) . .
O28 Gd2 O14 C25 -178.7(6) . .
O28 Gd2 O17 C43 -143.0(8) . .
O28 Gd2 O17 Cu2 66.1(3) . .
O28 Gd2 O18 C32 146.0(7) . .
O28 Gd2 O18 Cu2 -66.9(3) . .
O28 Gd2 O19 C42 71.5(7) . .
O28 Gd2 O19 C44 -107.8(7) . .
O28 Gd2 O20 C26 116.0(7) . .
O28 Gd2 O20 C27 -83.7(6) . .
O29 C68 O30 Gd3 -24.9(18) . .
O29 Cu3 Gd3 O11 175.9(4) . .
O29 Cu3 Gd3 O12 176.1(3) . .
O29 Cu3 Gd3 O15 -51.2(3) . .
O29 Cu3 Gd3 O16 40.8(3) . .
O29 Cu3 Gd3 O21 -104.0(3) . .
O29 Cu3 Gd3 O22 97.2(3) . .
O29 Cu3 Gd3 O23 -116.3(2) . .
O29 Cu3 Gd3 O24 108.1(2) . .
O29 Cu3 Gd3 O30 0.0(3) . .
O29 Cu3 N5 C52 -121.5(8) . .
O29 Cu3 N5 C53 64.9(7) . .
O29 Cu3 N6 C55 -56.9(7) . .
O29 Cu3 N6 C56 128.1(8) . .
O29 Cu3 O21 C62 -145.5(7) . .
O29 Cu3 O21 Gd3 76.9(3) . .
O29 Cu3 O22 C51 131.3(7) . .
O29 Cu3 O22 Gd3 -81.9(3) . .
O30 C68 O29 Cu3 19.6(14) . .
O30 Gd3 O11 C22 163.9(6) . .
O30 Gd3 O12 C23 -167.2(6) . .
O30 Gd3 O15 C25 92.1(7) . 2_677
O30 Gd3 O16 C24 -95.0(6) . 2_677
O30 Gd3 O21 C62 157.3(6) . .
O30 Gd3 O21 Cu3 -64.6(2) . .
O30 Gd3 O22 C51 -144.9(7) . .
O30 Gd3 O22 Cu3 69.7(3) . .
O30 Gd3 O23 C61 -84.3(6) . .
O30 Gd3 O23 C63 120.7(7) . .
O30 Gd3 O24 C45 -106.3(6) . .
O30 Gd3 O24 C46 80.9(5) . .
C67 C66 O27 Cu2 -179.2(12) . .
C67 C66 O28 Gd2 176.2(11) . .
O31 C70 N7 C71 -0.03(19) . .
O31 C70 N7 C72 -179.96(14) . .
#BEGIN Loops that were not found in dictionaries:
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.175 0.283 0.246 66.8 8.8
2 0.000 0.500 0.000 281.8 9.8
3 0.059 0.463 0.626 22.6 3.0
4 -0.059 0.537 0.374 22.6 2.9
5 0.175 0.717 0.754 66.8 9.6
6 0.244 0.222 0.574 7.3 0.0
7 0.756 0.778 0.426 7.3 0.0
#END Loops that were not found in dictionaries
