#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:27:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180080 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052656.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_7052656
loop_
_publ_author_name
'Borta, Ana'
'Jeanneau, Erwann'
'Chumakov, Yuri'
'Luneau, Dominique'
'Ungur, Liviu'
'Chibotaru, Liviu F.'
'Wernsdorfer, Wolfgang'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Synthesis, structure, magnetism and theoretical study of a series of
 complexes with a decanuclear core [Ln(iii)2Cu(ii)8] (Ln = Y, Gd, Tb,
 Dy)
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1270
_journal_paper_doi               10.1039/c0nj00931h
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C60 H52 Cl6 Cu8 Gd2 N12 O16,(H2 O)9.3'
_chemical_formula_sum            'C60 H70.6 Cl6 Cu8 Gd2 N12 O25.3'
_chemical_formula_weight         2400.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-01-27
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 95.4650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.4096(13)
_cell_length_b                   19.7554(15)
_cell_length_c                   45.583(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     14710(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.138
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            131560
_diffrn_reflns_theta_full        25.492
_diffrn_reflns_theta_max         28.642
_diffrn_reflns_theta_min         2.473
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7074
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
;
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1727
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1405
_refine_ls_number_reflns         29809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.0037708
_refine_ls_shift/su_mean         0.0004394
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.143E+04 0.217E+04 0.111E+04 363. 84.2
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1441
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.1441
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              61
_reflns_limit_l_min              0
_reflns_number_gt                15990
_reflns_number_total             29845
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.91
_oxford_diffrn_Wilson_scale      1.12
_oxford_refine_ls_r_factor_ref   0.0852
_oxford_refine_ls_scale          1.0766(18)
_oxford_reflns_number_all        29809
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 1
_cod_data_source_file            c0nj00931h.txt
_cod_data_source_block           CuGd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7052656
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 1,X'S) H ( 1,X'S)
RIDE C ( 2,X'S) H ( 2,X'S)
RIDE C ( 3,X'S) H ( 3,X'S)
RIDE C ( 4,X'S) H ( 4,X'S)
RIDE C ( 6,X'S) H ( 6,X'S)
RIDE C ( 7,X'S) H ( 7,X'S)
RIDE C ( 8,X'S) H ( 8,X'S)
RIDE C ( 9,X'S) H ( 9,X'S)
RIDE C ( 11,X'S) H ( 11,X'S)
RIDE C ( 12,X'S) H ( 12,X'S)
RIDE C ( 13,X'S) H ( 13,X'S)
RIDE C ( 14,X'S) H ( 14,X'S)
RIDE C ( 16,X'S) H ( 16,X'S)
RIDE C ( 17,X'S) H ( 17,X'S)
RIDE C ( 18,X'S) H ( 18,X'S)
RIDE C ( 19,X'S) H ( 19,X'S)
RIDE C ( 21,X'S) H ( 21,X'S)
RIDE C ( 22,X'S) H ( 22,X'S)
RIDE C ( 23,X'S) H ( 23,X'S)
RIDE C ( 24,X'S) H ( 24,X'S)
RIDE C ( 26,X'S) H ( 26,X'S)
RIDE C ( 27,X'S) H ( 27,X'S)
RIDE C ( 28,X'S) H ( 28,X'S)
RIDE C ( 29,X'S) H ( 29,X'S)
RIDE C ( 31,X'S) H ( 31,X'S)
RIDE C ( 32,X'S) H ( 32,X'S)
RIDE C ( 33,X'S) H ( 33,X'S)
RIDE C ( 34,X'S) H ( 34,X'S)
RIDE C ( 36,X'S) H ( 36,X'S)
RIDE C ( 37,X'S) H ( 37,X'S)
RIDE C ( 38,X'S) H ( 38,X'S)
RIDE C ( 39,X'S) H ( 39,X'S)
RIDE C ( 41,X'S) H ( 41,X'S)
RIDE C ( 42,X'S) H ( 42,X'S)
RIDE C ( 43,X'S) H ( 43,X'S)
RIDE C ( 44,X'S) H ( 44,X'S)
RIDE C ( 46,X'S) H ( 46,X'S)
RIDE C ( 47,X'S) H ( 47,X'S)
RIDE C ( 48,X'S) H ( 48,X'S)
RIDE C ( 49,X'S) H ( 49,X'S)
RIDE C ( 51,X'S) H ( 51,X'S)
RIDE C ( 52,X'S) H ( 52,X'S)
RIDE C ( 53,X'S) H ( 53,X'S)
RIDE C ( 54,X'S) H ( 54,X'S)
RIDE C ( 56,X'S) H ( 56,X'S)
RIDE C ( 57,X'S) H ( 57,X'S)
RIDE C ( 58,X'S) H ( 58,X'S)
RIDE C ( 59,X'S) H ( 59,X'S)
RIDE C ( 61,X'S) H ( 61,X'S)
RIDE C ( 62,X'S) H ( 62,X'S)
RIDE C ( 63,X'S) H ( 63,X'S)
RIDE C ( 64,X'S) H ( 64,X'S)
RIDE C ( 66,X'S) H ( 66,X'S)
RIDE C ( 67,X'S) H ( 67,X'S)
RIDE C ( 68,X'S) H ( 68,X'S)
RIDE C ( 69,X'S) H ( 69,X'S)
RIDE C ( 71,X'S) H ( 71,X'S)
RIDE C ( 72,X'S) H ( 72,X'S)
RIDE C ( 73,X'S) H ( 73,X'S)
RIDE C ( 74,X'S) H ( 74,X'S)
RIDE C ( 76,X'S) H ( 76,X'S)
RIDE C ( 77,X'S) H ( 77,X'S)
RIDE C ( 78,X'S) H ( 78,X'S)
RIDE C ( 79,X'S) H ( 79,X'S)
RIDE C ( 81,X'S) H ( 81,X'S)
RIDE C ( 82,X'S) H ( 82,X'S)
RIDE C ( 83,X'S) H ( 83,X'S)
RIDE C ( 84,X'S) H ( 84,X'S)
RIDE C ( 86,X'S) H ( 86,X'S)
RIDE C ( 87,X'S) H ( 87,X'S)
RIDE C ( 88,X'S) H ( 88,X'S)
RIDE C ( 89,X'S) H ( 89,X'S)
RIDE O ( 24,X'S) H ( 242,X'S) H ( 241,X'S)
RIDE O ( 15,X'S) H ( 151,X'S) H ( 152,X'S)
RIDE O ( 16,X'S) H ( 162,X'S) H ( 161,X'S)
END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.55123(8) -0.06896(7) 0.22468(2) 0.0502 1.0000 Uani . . . . . .
Cu2 Cu 0.48310(8) -0.04999(7) 0.28386(2) 0.0508 1.0000 Uani . . . . . .
Cu3 Cu 0.51219(8) 0.17218(7) 0.20502(3) 0.0525 1.0000 Uani . . . . . .
Cu4 Cu 0.44749(8) 0.18912(8) 0.26508(3) 0.0553 1.0000 Uani . . . . . .
Cu5 Cu 0.49312(8) 0.02051(7) 0.14709(2) 0.0521 1.0000 Uani . . . . . .
Cu6 Cu 0.67015(8) 0.05024(7) 0.17796(3) 0.0524 1.0000 Uani . . . . . .
Cu7 Cu 0.31202(8) 0.07408(8) 0.30773(3) 0.0539 1.0000 Uani . . . . . .
Cu8 Cu 0.48650(8) 0.09571(7) 0.34115(2) 0.0524 1.0000 Uani . . . . . .
Cu9 Cu 0.86058(8) -0.00839(8) 0.53046(2) 0.0546 1.0000 Uani . . . . . .
Cu10 Cu 1.01117(9) 0.12403(7) 0.46726(2) 0.0542 1.0000 Uani . . . . . .
Cu11 Cu 0.78175(9) 0.12489(8) 0.47056(3) 0.0584 1.0000 Uani . . . . . .
Cu12 Cu 0.87827(9) 0.19356(8) 0.52699(3) 0.0589 1.0000 Uani . . . . . .
Gd1 Gd 0.39278(3) 0.04321(3) 0.226245(9) 0.0408 1.0000 Uani . . . . . .
Gd2 Gd 0.60345(3) 0.07802(3) 0.263074(9) 0.0416 1.0000 Uani . . . . . .
Gd3 Gd 0.94221(3) -0.04215(3) 0.467493(9) 0.0459 1.0000 Uani . . . . . .
Cl1 Cl 0.52417(18) -0.15793(15) 0.26068(6) 0.0581 1.0000 Uani . . . . . .
Cl2 Cl 0.49270(17) 0.27908(15) 0.23089(6) 0.0592 1.0000 Uani . . . . . .
Cl3 Cl 0.75083(17) 0.10281(17) 0.29112(6) 0.0647 1.0000 Uani . . . . . .
Cl4 Cl 0.2441(2) 0.0186(2) 0.20105(8) 0.0838 1.0000 Uani . . . . . .
Cl5 Cl 0.5416(2) 0.00315(17) 0.09590(6) 0.0692 1.0000 Uani . . . . . .
Cl6 Cl 0.4284(2) 0.1103(2) 0.39212(6) 0.0797 1.0000 Uani . . . . . .
Cl7 Cl 0.8628(2) -0.1197(2) 0.55785(8) 0.0899 1.0000 Uani . . . . . .
Cl8 Cl 0.85831(19) -0.10316(17) 0.42222(6) 0.0689 1.0000 Uani . . . . . .
Cl9 Cl 0.7711(3) 0.2932(3) 0.52734(8) 0.1087 1.0000 Uani . . . . . .
C1 C 0.6099(7) -0.1955(6) 0.1973(2) 0.0571 1.0000 Uani . . . . . .
C2 C 0.6345(8) -0.2347(7) 0.1745(3) 0.0686 1.0000 Uani . . . . . .
C3 C 0.6419(8) -0.2012(6) 0.1482(3) 0.0658 1.0000 Uani . . . . . .
C4 C 0.6272(7) -0.1307(7) 0.1458(2) 0.0656 1.0000 Uani . . . . . .
C5 C 0.6051(6) -0.0942(6) 0.1697(2) 0.0526 1.0000 Uani . . . . . .
C6 C 0.5413(7) 0.2755(7) 0.1597(3) 0.0645 1.0000 Uani . . . . . .
C7 C 0.5623(8) 0.2985(6) 0.1328(3) 0.0660 1.0000 Uani . . . . . .
C8 C 0.5843(8) 0.2509(8) 0.1136(3) 0.0769 1.0000 Uani . . . . . .
C9 C 0.5868(8) 0.1792(7) 0.1215(2) 0.0654 1.0000 Uani . . . . . .
C10 C 0.5666(6) 0.1607(6) 0.1488(2) 0.0543 1.0000 Uani . . . . . .
C11 C 0.3994(8) 0.3178(7) 0.2933(3) 0.0664 1.0000 Uani . . . . . .
C12 C 0.3740(8) 0.3582(8) 0.3157(3) 0.0743 1.0000 Uani . . . . . .
C13 C 0.3543(9) 0.3228(8) 0.3410(3) 0.0838 1.0000 Uani . . . . . .
C14 C 0.3607(8) 0.2533(8) 0.3427(2) 0.0679 1.0000 Uani . . . . . .
C15 C 0.3850(6) 0.2155(6) 0.3190(2) 0.0555 1.0000 Uani . . . . . .
C16 C 0.4519(8) -0.1566(6) 0.3271(2) 0.0607 1.0000 Uani . . . . . .
C17 C 0.4161(9) -0.1829(7) 0.3508(3) 0.0779 1.0000 Uani . . . . . .
C18 C 0.3737(10) -0.1386(8) 0.3667(3) 0.0875 1.0000 Uani . . . . . .
C19 C 0.3687(9) -0.0696(7) 0.3597(3) 0.0745 1.0000 Uani . . . . . .
C20 C 0.4072(7) -0.0451(7) 0.3358(2) 0.0614 1.0000 Uani . . . . . .
C21 C 0.3920(7) -0.1015(7) 0.1236(2) 0.0638 1.0000 Uani . . . . . .
C22 C 0.3528(8) -0.1612(7) 0.1267(3) 0.0741 1.0000 Uani . . . . . .
C23 C 0.3449(8) -0.1887(7) 0.1546(3) 0.0710 1.0000 Uani . . . . . .
C24 C 0.3727(7) -0.1500(6) 0.1790(2) 0.0592 1.0000 Uani . . . . . .
C25 C 0.4123(6) -0.0869(6) 0.17557(19) 0.0477 1.0000 Uani . . . . . .
C26 C 0.3592(8) 0.0876(7) 0.1089(2) 0.0705 1.0000 Uani . . . . . .
C27 C 0.2888(8) 0.1216(7) 0.1026(3) 0.0730 1.0000 Uani . . . . . .
C28 C 0.2566(8) 0.1585(7) 0.1257(3) 0.0747 1.0000 Uani . . . . . .
C29 C 0.2967(7) 0.1560(7) 0.1536(3) 0.0676 1.0000 Uani . . . . . .
C30 C 0.3698(7) 0.1183(6) 0.1587(2) 0.0547 1.0000 Uani . . . . . .
C31 C 0.8257(7) -0.0246(7) 0.1935(3) 0.0681 1.0000 Uani . . . . . .
C32 C 0.8804(7) -0.0625(7) 0.2105(3) 0.0681 1.0000 Uani . . . . . .
C33 C 0.8658(8) -0.0848(8) 0.2380(3) 0.0749 1.0000 Uani . . . . . .
C34 C 0.7900(7) -0.0670(7) 0.2472(3) 0.0673 1.0000 Uani . . . . . .
C35 C 0.7334(6) -0.0270(6) 0.2289(2) 0.0519 1.0000 Uani . . . . . .
C36 C 0.7862(8) 0.1695(7) 0.1742(3) 0.0702 1.0000 Uani . . . . . .
C37 C 0.8213(9) 0.2316(8) 0.1832(3) 0.0842 1.0000 Uani . . . . . .
C38 C 0.7932(8) 0.2652(7) 0.2067(3) 0.0751 1.0000 Uani . . . . . .
C39 C 0.7316(7) 0.2374(6) 0.2214(3) 0.0596 1.0000 Uani . . . . . .
C40 C 0.6980(6) 0.1727(6) 0.2117(2) 0.0524 1.0000 Uani . . . . . .
C41 C 0.5729(7) 0.2218(7) 0.3667(2) 0.0641 1.0000 Uani . . . . . .
C42 C 0.6164(8) 0.2800(6) 0.3676(2) 0.0643 1.0000 Uani . . . . . .
C43 C 0.6464(8) 0.3009(6) 0.3409(2) 0.0643 1.0000 Uani . . . . . .
C44 C 0.6291(7) 0.2613(6) 0.3157(2) 0.0585 1.0000 Uani . . . . . .
C45 C 0.5805(6) 0.2013(6) 0.3168(2) 0.0487 1.0000 Uani . . . . . .
C46 C 0.6054(7) 0.0155(7) 0.3819(2) 0.0635 1.0000 Uani . . . . . .
C47 C 0.6688(8) -0.0265(7) 0.3888(2) 0.0724 1.0000 Uani . . . . . .
C48 C 0.7072(9) -0.0585(8) 0.3671(2) 0.0803 1.0000 Uani . . . . . .
C49 C 0.6783(7) -0.0460(7) 0.3373(2) 0.0660 1.0000 Uani . . . . . .
C50 C 0.6101(7) -0.0012(6) 0.3315(2) 0.0504 1.0000 Uani . . . . . .
C51 C 0.1650(7) 0.1576(7) 0.2902(3) 0.0649 1.0000 Uani . . . . . .
C52 C 0.1114(7) 0.1973(7) 0.2721(3) 0.0642 1.0000 Uani . . . . . .
C53 C 0.1342(8) 0.2150(7) 0.2447(3) 0.0701 1.0000 Uani . . . . . .
C54 C 0.2103(8) 0.1943(8) 0.2370(3) 0.0764 1.0000 Uani . . . . . .
C55 C 0.2629(7) 0.1541(6) 0.2571(2) 0.0574 1.0000 Uani . . . . . .
C56 C 0.1855(7) -0.0332(7) 0.3024(2) 0.0686 1.0000 Uani . . . . . .
C57 C 0.1536(8) -0.0984(8) 0.2951(3) 0.0790 1.0000 Uani . . . . . .
C58 C 0.1958(8) -0.1418(7) 0.2776(2) 0.0672 1.0000 Uani . . . . . .
C59 C 0.2660(7) -0.1169(7) 0.2670(2) 0.0612 1.0000 Uani . . . . . .
C60 C 0.2944(6) -0.0504(6) 0.2748(2) 0.0547 1.0000 Uani . . . . . .
C61 C 0.7074(7) -0.0004(7) 0.5593(2) 0.0646 1.0000 Uani . . . . . .
C62 C 0.6376(8) 0.0292(8) 0.5665(2) 0.0692 1.0000 Uani . . . . . .
C63 C 0.6186(8) 0.0963(9) 0.5562(2) 0.0766 1.0000 Uani . . . . . .
C64 C 0.6706(7) 0.1306(8) 0.5385(3) 0.0717 1.0000 Uani . . . . . .
C65 C 0.7408(8) 0.0948(7) 0.5315(2) 0.0624 1.0000 Uani . . . . . .
C66 C 1.0059(9) 0.2581(7) 0.4351(3) 0.0706 1.0000 Uani . . . . . .
C67 C 0.9761(10) 0.3212(8) 0.4278(3) 0.0888 1.0000 Uani . . . . . .
C68 C 0.9069(10) 0.3460(8) 0.4403(3) 0.0917 1.0000 Uani . . . . . .
C69 C 0.8715(8) 0.3025(7) 0.4593(3) 0.0734 1.0000 Uani . . . . . .
C70 C 0.9025(8) 0.2365(6) 0.4654(2) 0.0600 1.0000 Uani . . . . . .
C71 C 0.8538(8) 0.2017(7) 0.5909(2) 0.0694 1.0000 Uani . . . . . .
C72 C 0.8459(9) 0.1745(8) 0.6185(2) 0.0761 1.0000 Uani . . . . . .
C73 C 0.8691(9) 0.1076(8) 0.6240(3) 0.0801 1.0000 Uani . . . . . .
C74 C 0.9031(7) 0.0705(7) 0.6029(2) 0.0645 1.0000 Uani . . . . . .
C75 C 0.9100(7) 0.1003(6) 0.5754(2) 0.0555 1.0000 Uani . . . . . .
C76 C 0.9871(10) 0.3168(7) 0.5410(2) 0.0725 1.0000 Uani . . . . . .
C77 C 1.0589(9) 0.3520(8) 0.5424(3) 0.0753 1.0000 Uani . . . . . .
C78 C 1.1254(10) 0.3208(8) 0.5341(3) 0.0854 1.0000 Uani . . . . . .
C79 C 1.1215(8) 0.2547(7) 0.5241(3) 0.0741 1.0000 Uani . . . . . .
C80 C 1.0465(7) 0.2182(6) 0.5220(2) 0.0548 1.0000 Uani . . . . . .
C81 C 0.7490(7) 0.1501(6) 0.4056(2) 0.0603 1.0000 Uani . . . . . .
C82 C 0.7605(7) 0.1408(6) 0.3762(2) 0.0591 1.0000 Uani . . . . . .
C83 C 0.8269(7) 0.1041(6) 0.3697(2) 0.0586 1.0000 Uani . . . . . .
C84 C 0.8816(7) 0.0768(6) 0.3925(2) 0.0554 1.0000 Uani . . . . . .
C85 C 0.8662(7) 0.0887(6) 0.4221(2) 0.0556 1.0000 Uani . . . . . .
C86 C 0.6240(8) 0.0503(9) 0.4617(3) 0.0813 1.0000 Uani . . . . . .
C87 C 0.5734(9) -0.0039(11) 0.4632(3) 0.1030 1.0000 Uani . . . . . .
C88 C 0.6029(9) -0.0687(10) 0.4724(4) 0.1045 1.0000 Uani . . . . . .
C89 C 0.6875(9) -0.0742(8) 0.4784(3) 0.0862 1.0000 Uani . . . . . .
C90 C 0.7358(7) -0.0171(7) 0.4769(2) 0.0593 1.0000 Uani . . . . . .
O1 O 0.5088(4) -0.0042(4) 0.24967(12) 0.0444 1.0000 Uani . . . . . .
O2 O 0.4871(4) 0.1266(4) 0.23926(12) 0.0438 1.0000 Uani . . . . . .
O3 O 0.4380(4) -0.0473(4) 0.19818(13) 0.0515 1.0000 Uani . . . . . .
O4 O 0.4110(4) 0.1131(4) 0.18536(14) 0.0531 1.0000 Uani . . . . . .
O5 O 0.3368(4) 0.1356(4) 0.25166(15) 0.0576 1.0000 Uani . . . . . .
O6 O 0.3617(4) -0.0254(4) 0.26505(13) 0.0495 1.0000 Uani . . . . . .
O7 O 0.6600(4) -0.0117(4) 0.23643(14) 0.0503 1.0000 Uani . . . . . .
O8 O 0.6367(4) 0.1436(4) 0.22358(14) 0.0503 1.0000 Uani . . . . . .
O9 O 0.5581(4) 0.1649(4) 0.29295(14) 0.0518 1.0000 Uani . . . . . .
O10 O 0.5788(4) 0.0108(4) 0.30400(13) 0.0528 1.0000 Uani . . . . . .
O11 O 0.5908(4) -0.0266(4) 0.16894(14) 0.0519 1.0000 Uani . . . . . .
O12 O 0.5705(4) 0.0966(4) 0.15920(14) 0.0516 1.0000 Uani . . . . . .
O13 O 0.3938(4) 0.1470(4) 0.31919(14) 0.0510 1.0000 Uani . . . . . .
O14 O 0.4068(4) 0.0218(4) 0.32752(14) 0.0522 1.0000 Uani . . . . . .
O15 O 0.7166(5) 0.0320(5) 0.13163(17) 0.0779 1.0000 Uani . . . . . .
O16 O 0.2571(5) 0.0851(5) 0.35244(17) 0.0830 1.0000 Uani . . . . . .
O17 O 0.9583(4) -0.0363(4) 0.51741(13) 0.0499 1.0000 Uani . . . . . .
O18 O 1.0375(5) 0.1535(4) 0.51235(14) 0.0594 1.0000 Uani . . . . . .
O19 O 0.9369(5) 0.0642(4) 0.55366(13) 0.0580 1.0000 Uani . . . . . .
O20 O 0.9160(5) 0.0645(4) 0.44425(13) 0.0575 1.0000 Uani . . . . . .
O21 O 0.8168(5) -0.0202(4) 0.48537(14) 0.0607 1.0000 Uani . . . . . .
O22 O 0.8707(5) 0.1909(4) 0.48285(14) 0.0606 1.0000 Uani . . . . . .
O23 O 0.7931(4) 0.1237(4) 0.51480(15) 0.0588 1.0000 Uani . . . . . .
O24 O 0.6806(5) 0.2211(4) 0.46814(14) 0.0585 1.0000 Uani . . . . . .
N1 N 0.5947(5) -0.1281(5) 0.19515(18) 0.0518 1.0000 Uani . . . . . .
N2 N 0.5431(5) 0.2100(5) 0.16843(18) 0.0538 1.0000 Uani . . . . . .
N3 N 0.4062(5) 0.2481(6) 0.2940(2) 0.0611 1.0000 Uani . . . . . .
N4 N 0.4486(6) -0.0903(5) 0.31939(18) 0.0588 1.0000 Uani . . . . . .
N5 N 0.4235(5) -0.0635(5) 0.14858(16) 0.0520 1.0000 Uani . . . . . .
N6 N 0.3993(6) 0.0836(5) 0.13645(18) 0.0571 1.0000 Uani . . . . . .
N7 N 0.7510(5) -0.0073(5) 0.20227(19) 0.0554 1.0000 Uani . . . . . .
N8 N 0.7256(6) 0.1384(5) 0.18821(18) 0.0588 1.0000 Uani . . . . . .
N9 N 0.5555(5) 0.1808(5) 0.34223(16) 0.0505 1.0000 Uani . . . . . .
N10 N 0.5770(6) 0.0300(5) 0.35286(17) 0.0574 1.0000 Uani . . . . . .
N11 N 0.2383(5) 0.1374(5) 0.28342(18) 0.0581 1.0000 Uani . . . . . .
N12 N 0.2558(5) -0.0120(5) 0.29334(18) 0.0575 1.0000 Uani . . . . . .
N13 N 0.7590(6) 0.0302(6) 0.54192(17) 0.0606 1.0000 Uani . . . . . .
N14 N 0.9703(6) 0.2149(5) 0.45362(19) 0.0631 1.0000 Uani . . . . . .
N15 N 0.8837(6) 0.1652(5) 0.56929(19) 0.0592 1.0000 Uani . . . . . .
N16 N 0.9793(6) 0.2497(6) 0.53076(16) 0.0626 1.0000 Uani . . . . . .
N17 N 0.8006(5) 0.1242(5) 0.42799(17) 0.0589 1.0000 Uani . . . . . .
N18 N 0.7063(5) 0.0465(6) 0.46829(17) 0.0634 1.0000 Uani . . . . . .
H1 H 0.6030 -0.2170 0.2151 0.0769 1.0000 Uiso R . . . . .
H2 H 0.6450 -0.2818 0.1772 0.0910 1.0000 Uiso R . . . . .
H3 H 0.6544 -0.2275 0.1321 0.0950 1.0000 Uiso R . . . . .
H4 H 0.6367 -0.1079 0.1284 0.0821 1.0000 Uiso R . . . . .
H6 H 0.5239 0.3088 0.1723 0.0849 1.0000 Uiso R . . . . .
H7 H 0.5623 0.3454 0.1277 0.0880 1.0000 Uiso R . . . . .
H8 H 0.5982 0.2634 0.0951 0.1010 1.0000 Uiso R . . . . .
H9 H 0.6028 0.1449 0.1090 0.0930 1.0000 Uiso R . . . . .
H11 H 0.4146 0.3403 0.2766 0.0850 1.0000 Uiso R . . . . .
H13 H 0.3358 0.3483 0.3562 0.0971 1.0000 Uiso R . . . . .
H12 H 0.3675 0.4060 0.3135 0.1060 1.0000 Uiso R . . . . .
H14 H 0.3474 0.2301 0.3595 0.0949 1.0000 Uiso R . . . . .
H16 H 0.4798 -0.1877 0.3163 0.0920 1.0000 Uiso R . . . . .
H17 H 0.4205 -0.2294 0.3565 0.1079 1.0000 Uiso R . . . . .
H18 H 0.3424 -0.1542 0.3811 0.1130 1.0000 Uiso R . . . . .
H19 H 0.3419 -0.0374 0.3704 0.0929 1.0000 Uiso R . . . . .
H21 H 0.4000 -0.0851 0.1049 0.0768 1.0000 Uiso R . . . . .
H22 H 0.3359 -0.1872 0.1098 0.0860 1.0000 Uiso R . . . . .
H23 H 0.3222 -0.2324 0.1567 0.0820 1.0000 Uiso R . . . . .
H24 H 0.3615 -0.1649 0.1976 0.0699 1.0000 Uiso R . . . . .
H26 H 0.3819 0.0639 0.0940 0.0860 1.0000 Uiso R . . . . .
H27 H 0.2642 0.1249 0.0832 0.0941 1.0000 Uiso R . . . . .
H28 H 0.2081 0.1832 0.1215 0.0920 1.0000 Uiso R . . . . .
H29 H 0.2750 0.1799 0.1686 0.0829 1.0000 Uiso R . . . . .
H31 H 0.8390 -0.0105 0.1751 0.1049 1.0000 Uiso R . . . . .
H32 H 0.9310 -0.0726 0.2047 0.1219 1.0000 Uiso R . . . . .
H33 H 0.9024 -0.1109 0.2505 0.1219 1.0000 Uiso R . . . . .
H34 H 0.7761 -0.0810 0.2656 0.1019 1.0000 Uiso R . . . . .
H36 H 0.8054 0.1452 0.1587 0.1180 1.0000 Uiso R . . . . .
H37 H 0.8644 0.2496 0.1741 0.1460 1.0000 Uiso R . . . . .
H38 H 0.8148 0.3083 0.2127 0.1060 1.0000 Uiso R . . . . .
H39 H 0.7109 0.2611 0.2367 0.0829 1.0000 Uiso R . . . . .
H41 H 0.5528 0.2088 0.3843 0.0790 1.0000 Uiso R . . . . .
H42 H 0.6266 0.3076 0.3845 0.0949 1.0000 Uiso R . . . . .
H43 H 0.6777 0.3408 0.3403 0.0859 1.0000 Uiso R . . . . .
H44 H 0.6483 0.2743 0.2980 0.0790 1.0000 Uiso R . . . . .
H46 H 0.5818 0.0388 0.3967 0.0949 1.0000 Uiso R . . . . .
H47 H 0.6861 -0.0353 0.4086 0.1080 1.0000 Uiso R . . . . .
H48 H 0.7489 -0.0903 0.3720 0.1069 1.0000 Uiso R . . . . .
H49 H 0.7009 -0.0701 0.3226 0.0900 1.0000 Uiso R . . . . .
H51 H 0.1479 0.1472 0.3085 0.0920 1.0000 Uiso R . . . . .
H52 H 0.0597 0.2093 0.2764 0.0969 1.0000 Uiso R . . . . .
H53 H 0.1008 0.2416 0.2312 0.1040 1.0000 Uiso R . . . . .
H54 H 0.2272 0.2053 0.2187 0.0820 1.0000 Uiso R . . . . .
H56 H 0.1584 -0.0053 0.3147 0.0950 1.0000 Uiso R . . . . .
H57 H 0.1054 -0.1136 0.3015 0.0940 1.0000 Uiso R . . . . .
H58 H 0.1772 -0.1865 0.2728 0.0910 1.0000 Uiso R . . . . .
H59 H 0.2931 -0.1443 0.2544 0.0799 1.0000 Uiso R . . . . .
H61 H 0.7214 -0.0447 0.5664 0.0749 1.0000 Uiso R . . . . .
H62 H 0.6026 0.0042 0.5771 0.0900 1.0000 Uiso R . . . . .
H63 H 0.5722 0.1175 0.5617 0.0829 1.0000 Uiso R . . . . .
H64 H 0.6586 0.1759 0.5322 0.0780 1.0000 Uiso R . . . . .
H66 H 1.0514 0.2438 0.4264 0.0949 1.0000 Uiso R . . . . .
H67 H 0.9996 0.3513 0.4152 0.1010 1.0000 Uiso R . . . . .
H68 H 0.8833 0.3893 0.4358 0.1110 1.0000 Uiso R . . . . .
H69 H 0.8256 0.3165 0.4680 0.0899 1.0000 Uiso R . . . . .
H71 H 0.8340 0.2464 0.5870 0.0900 1.0000 Uiso R . . . . .
H72 H 0.8265 0.2013 0.6332 0.0899 1.0000 Uiso R . . . . .
H73 H 0.8680 0.0883 0.6428 0.1000 1.0000 Uiso R . . . . .
H74 H 0.9235 0.0258 0.6065 0.0829 1.0000 Uiso R . . . . .
H76 H 0.9402 0.3364 0.5469 0.0929 1.0000 Uiso R . . . . .
H77 H 1.0604 0.3974 0.5494 0.1020 1.0000 Uiso R . . . . .
H78 H 1.1734 0.3462 0.5350 0.0961 1.0000 Uiso R . . . . .
H79 H 1.1680 0.2345 0.5180 0.0830 1.0000 Uiso R . . . . .
H81 H 0.7032 0.1744 0.4102 0.0830 1.0000 Uiso R . . . . .
H82 H 0.7239 0.1597 0.3611 0.0889 1.0000 Uiso R . . . . .
H83 H 0.8366 0.0977 0.3501 0.0938 1.0000 Uiso R . . . . .
H84 H 0.9300 0.0556 0.3885 0.0840 1.0000 Uiso R . . . . .
H86 H 0.6013 0.0930 0.4558 0.0880 1.0000 Uiso R . . . . .
H87 H 0.5171 0.0019 0.4597 0.1070 1.0000 Uiso R . . . . .
H88 H 0.5701 -0.1076 0.4738 0.1110 1.0000 Uiso R . . . . .
H89 H 0.7106 -0.1167 0.4842 0.0949 1.0000 Uiso R . . . . .
H151 H 0.6826 0.0064 0.1225 0.1320 1.0000 Uiso R . . . . .
H152 H 0.7593 0.0180 0.1258 0.1319 1.0000 Uiso R . . . . .
H161 H 0.2945 0.1003 0.3643 0.1300 1.0000 Uiso R . . . . .
H162 H 0.2150 0.0914 0.3605 0.1299 1.0000 Uiso R . . . . .
H241 H 0.6321 0.2313 0.4649 0.1260 1.0000 Uiso R . . . . .
H242 H 0.7006 0.2512 0.4796 0.1260 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Gd -0.1653 3.9035 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454 101.3980
2.4196 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N1 . 124.0(11) yes
C2 . C1 . H1 . 117.9 no
N1 . C1 . H1 . 118.0 no
C1 . C2 . C3 . 116.0(12) yes
C1 . C2 . H2 . 120.8 no
C3 . C2 . H2 . 123.1 no
C2 . C3 . C4 . 120.6(11) yes
C2 . C3 . H3 . 117.3 no
C4 . C3 . H3 . 122.0 no
C3 . C4 . C5 . 120.5(11) yes
C3 . C4 . H4 . 119.9 no
C5 . C4 . H4 . 119.4 no
C4 . C5 . N1 . 118.5(11) yes
C4 . C5 . O11 . 123.6(10) yes
N1 . C5 . O11 . 117.9(9) yes
C7 . C6 . N2 . 125.1(12) yes
C7 . C6 . H6 . 115.4 no
N2 . C6 . H6 . 119.5 no
C6 . C7 . C8 . 116.5(12) yes
C6 . C7 . H7 . 122.7 no
C8 . C7 . H7 . 120.7 no
C7 . C8 . C9 . 121.2(11) yes
C7 . C8 . H8 . 120.3 no
C9 . C8 . H8 . 118.6 no
C8 . C9 . C10 . 118.7(12) yes
C8 . C9 . H9 . 123.7 no
C10 . C9 . H9 . 117.7 no
C9 . C10 . N2 . 120.1(11) yes
C9 . C10 . O12 . 124.2(11) yes
N2 . C10 . O12 . 115.6(9) yes
C12 . C11 . N3 . 125.5(12) yes
C12 . C11 . H11 . 116.6 no
N3 . C11 . H11 . 117.9 no
C11 . C12 . C13 . 115.1(13) yes
C11 . C12 . H12 . 121.8 no
C13 . C12 . H12 . 123.0 no
C12 . C13 . C14 . 121.2(13) yes
C12 . C13 . H13 . 117.1 no
C14 . C13 . H13 . 121.6 no
C13 . C14 . C15 . 120.7(12) yes
C13 . C14 . H14 . 120.9 no
C15 . C14 . H14 . 118.4 no
C14 . C15 . N3 . 120.0(12) yes
C14 . C15 . O13 . 124.1(11) yes
N3 . C15 . O13 . 115.8(10) yes
C17 . C16 . N4 . 123.9(12) yes
C17 . C16 . H16 . 115.7 no
N4 . C16 . H16 . 120.4 no
C16 . C17 . C18 . 116.7(13) yes
C16 . C17 . H17 . 123.4 no
C18 . C17 . H17 . 119.9 no
C17 . C18 . C19 . 121.6(13) yes
C17 . C18 . H18 . 120.5 no
C19 . C18 . H18 . 117.6 no
C18 . C19 . C20 . 119.6(13) yes
C18 . C19 . H19 . 124.1 no
C20 . C19 . H19 . 116.3 no
C19 . C20 . N4 . 118.7(12) yes
C19 . C20 . O14 . 123.8(12) yes
N4 . C20 . O14 . 117.5(10) yes
C22 . C21 . N5 . 121.2(10) yes
C22 . C21 . H21 . 120.4 no
N5 . C21 . H21 . 118.3 no
C21 . C22 . C23 . 121.0(11) yes
C21 . C22 . H22 . 119.6 no
C23 . C22 . H22 . 118.9 no
C22 . C23 . C24 . 117.5(12) yes
C22 . C23 . H23 . 121.0 no
C24 . C23 . H23 . 121.5 no
C23 . C24 . C25 . 121.0(10) yes
C23 . C24 . H24 . 118.4 no
C25 . C24 . H24 . 120.5 no
C24 . C25 . N5 . 120.3(9) yes
C24 . C25 . O3 . 123.1(9) yes
N5 . C25 . O3 . 116.5(10) yes
C27 . C26 . N6 . 123.7(12) yes
C27 . C26 . H26 . 119.4 no
N6 . C26 . H26 . 116.9 no
C26 . C27 . C28 . 118.1(10) yes
C26 . C27 . H27 . 121.3 no
C28 . C27 . H27 . 120.3 no
C27 . C28 . C29 . 119.1(12) yes
C27 . C28 . H28 . 119.0 no
C29 . C28 . H28 . 121.8 no
C28 . C29 . C30 . 119.7(12) yes
C28 . C29 . H29 . 118.8 no
C30 . C29 . H29 . 121.4 no
C29 . C30 . N6 . 120.1(9) yes
C29 . C30 . O4 . 122.7(10) yes
N6 . C30 . O4 . 117.1(10) yes
C32 . C31 . N7 . 122.2(12) yes
C32 . C31 . H31 . 118.9 no
N7 . C31 . H31 . 118.9 no
C31 . C32 . C33 . 122.5(12) yes
C31 . C32 . H32 . 121.5 no
C33 . C32 . H32 . 115.9 no
C32 . C33 . C34 . 115.6(11) yes
C32 . C33 . H33 . 125.0 no
C34 . C33 . H33 . 119.4 no
C33 . C34 . C35 . 120.8(12) yes
C33 . C34 . H34 . 119.9 no
C35 . C34 . H34 . 119.3 no
C34 . C35 . N7 . 120.7(10) yes
C34 . C35 . O7 . 122.3(10) yes
N7 . C35 . O7 . 116.9(9) yes
C37 . C36 . N8 . 123.5(12) yes
C37 . C36 . H36 . 120.8 no
N8 . C36 . H36 . 115.6 no
C36 . C37 . C38 . 119.3(12) yes
C36 . C37 . H37 . 121.0 no
C38 . C37 . H37 . 119.6 no
C37 . C38 . C39 . 120.2(13) yes
C37 . C38 . H38 . 120.7 no
C39 . C38 . H38 . 119.1 no
C38 . C39 . C40 . 118.7(11) yes
C38 . C39 . H39 . 120.1 no
C40 . C39 . H39 . 121.1 no
C39 . C40 . N8 . 121.8(10) yes
C39 . C40 . O8 . 123.0(10) yes
N8 . C40 . O8 . 115.1(10) yes
C42 . C41 . N9 . 126.1(11) yes
C42 . C41 . H41 . 115.9 no
N9 . C41 . H41 . 118.0 no
C41 . C42 . C43 . 116.5(11) yes
C41 . C42 . H42 . 124.5 no
C43 . C42 . H42 . 118.9 no
C42 . C43 . C44 . 119.0(11) yes
C42 . C43 . H43 . 120.2 no
C44 . C43 . H43 . 120.8 no
C43 . C44 . C45 . 120.3(10) yes
C43 . C44 . H44 . 120.0 no
C45 . C44 . H44 . 119.7 no
C44 . C45 . N9 . 120.1(9) yes
C44 . C45 . O9 . 122.2(9) yes
N9 . C45 . O9 . 117.7(10) yes
C47 . C46 . N10 . 122.1(11) yes
C47 . C46 . H46 . 120.1 no
N10 . C46 . H46 . 117.6 no
C46 . C47 . C48 . 120.8(10) yes
C46 . C47 . H47 . 119.7 no
C48 . C47 . H47 . 119.4 no
C47 . C48 . C49 . 118.4(12) yes
C47 . C48 . H48 . 120.5 no
C49 . C48 . H48 . 121.0 no
C48 . C49 . C50 . 118.1(11) yes
C48 . C49 . H49 . 119.0 no
C50 . C49 . H49 . 122.7 no
C49 . C50 . N10 . 121.4(9) yes
C49 . C50 . O10 . 120.8(10) yes
N10 . C50 . O10 . 117.8(10) yes
C52 . C51 . N11 . 124.3(12) yes
C52 . C51 . H51 . 115.6 no
N11 . C51 . H51 . 120.0 no
C51 . C52 . C53 . 118.1(11) yes
C51 . C52 . H52 . 124.2 no
C53 . C52 . H52 . 117.4 no
C52 . C53 . C54 . 118.7(11) yes
C52 . C53 . H53 . 122.6 no
C54 . C53 . H53 . 118.7 no
C53 . C54 . C55 . 120.1(12) yes
C53 . C54 . H54 . 120.7 no
C55 . C54 . H54 . 119.2 no
C54 . C55 . N11 . 119.5(11) yes
C54 . C55 . O5 . 123.0(11) yes
N11 . C55 . O5 . 117.4(10) yes
C57 . C56 . N12 . 121.7(12) yes
C57 . C56 . H56 . 119.5 no
N12 . C56 . H56 . 118.6 no
C56 . C57 . C58 . 119.9(12) yes
C56 . C57 . H57 . 122.2 no
C58 . C57 . H57 . 117.9 no
C57 . C58 . C59 . 117.1(12) yes
C57 . C58 . H58 . 122.3 no
C59 . C58 . H58 . 120.6 no
C58 . C59 . C60 . 120.3(11) yes
C58 . C59 . H59 . 118.1 no
C60 . C59 . H59 . 121.7 no
C59 . C60 . N12 . 121.0(10) yes
C59 . C60 . O6 . 121.5(10) yes
N12 . C60 . O6 . 117.4(10) yes
C62 . C61 . N13 . 122.7(13) yes
C62 . C61 . H61 . 119.7 no
N13 . C61 . H61 . 117.7 no
C61 . C62 . C63 . 118.9(12) yes
C61 . C62 . H62 . 118.5 no
C63 . C62 . H62 . 122.5 no
C62 . C63 . C64 . 120.7(13) yes
C62 . C63 . H63 . 119.4 no
C64 . C63 . H63 . 119.9 no
C63 . C64 . C65 . 116.2(13) yes
C63 . C64 . H64 . 120.5 no
C65 . C64 . H64 . 123.3 no
C64 . C65 . N13 . 122.4(12) yes
C64 . C65 . O23 . 120.0(12) yes
N13 . C65 . O23 . 117.6(11) yes
C67 . C66 . N14 . 123.6(13) yes
C67 . C66 . H66 . 117.4 no
N14 . C66 . H66 . 119.0 no
C66 . C67 . C68 . 120.2(14) yes
C66 . C67 . H67 . 124.7 no
C68 . C67 . H67 . 115.0 no
C67 . C68 . C69 . 116.1(14) yes
C67 . C68 . H68 . 123.6 no
C69 . C68 . H68 . 120.3 no
C68 . C69 . C70 . 121.8(13) yes
C68 . C69 . H69 . 119.4 no
C70 . C69 . H69 . 118.8 no
C69 . C70 . N14 . 120.6(11) yes
C69 . C70 . O22 . 125.5(11) yes
N14 . C70 . O22 . 113.9(10) yes
C72 . C71 . N15 . 121.7(13) yes
C72 . C71 . H71 . 117.8 no
N15 . C71 . H71 . 120.3 no
C71 . C72 . C73 . 119.0(12) yes
C71 . C72 . H72 . 119.9 no
C73 . C72 . H72 . 121.1 no
C72 . C73 . C74 . 120.3(12) yes
C72 . C73 . H73 . 121.5 no
C74 . C73 . H73 . 117.8 no
C73 . C74 . C75 . 118.5(13) yes
C73 . C74 . H74 . 122.3 no
C75 . C74 . H74 . 119.1 no
C74 . C75 . N15 . 121.6(10) yes
C74 . C75 . O19 . 120.2(11) yes
N15 . C75 . O19 . 118.0(9) yes
C77 . C76 . N16 . 123.1(13) yes
C77 . C76 . H76 . 120.8 no
N16 . C76 . H76 . 116.1 no
C76 . C77 . C78 . 118.5(15) yes
C76 . C77 . H77 . 119.3 no
C78 . C77 . H77 . 122.2 no
C77 . C78 . C79 . 121.0(15) yes
C77 . C78 . H78 . 116.8 no
C79 . C78 . H78 . 122.2 no
C78 . C79 . C80 . 120.8(14) yes
C78 . C79 . H79 . 119.6 no
C80 . C79 . H79 . 119.5 no
C79 . C80 . N16 . 118.1(11) yes
C79 . C80 . O18 . 124.5(11) yes
N16 . C80 . O18 . 117.4(10) yes
C82 . C81 . N17 . 122.8(11) yes
C82 . C81 . H81 . 118.3 no
N17 . C81 . H81 . 118.9 no
C81 . C82 . C83 . 117.9(10) yes
C81 . C82 . H82 . 121.1 no
C83 . C82 . H82 . 121.0 no
C82 . C83 . C84 . 120.5(9) yes
C82 . C83 . H83 . 119.6 no
C84 . C83 . H83 . 119.8 no
C83 . C84 . C85 . 118.5(11) yes
C83 . C84 . H84 . 121.5 no
C85 . C84 . H84 . 119.6 no
C84 . C85 . N17 . 120.1(9) yes
C84 . C85 . O20 . 120.8(11) yes
N17 . C85 . O20 . 119.1(9) yes
C87 . C86 . N18 . 123.1(15) yes
C87 . C86 . H86 . 119.2 no
N18 . C86 . H86 . 117.7 no
C86 . C87 . C88 . 122.2(14) yes
C86 . C87 . H87 . 119.8 no
C88 . C87 . H87 . 117.8 no
C87 . C88 . C89 . 115.7(15) yes
C87 . C88 . H88 . 125.1 no
C89 . C88 . H88 . 119.1 no
C88 . C89 . C90 . 119.4(15) yes
C88 . C89 . H89 . 119.2 no
C90 . C89 . H89 . 121.3 no
C89 . C90 . N18 . 124.4(11) yes
C89 . C90 . O21 . 120.1(12) yes
N18 . C90 . O21 . 115.4(11) yes
C65 . N13 . C61 . 119.0(11) yes
C65 . N13 . Cu9 . 115.5(8) yes
C61 . N13 . Cu9 . 125.5(9) yes
C66 . N14 . C70 . 117.6(11) yes
C66 . N14 . Cu10 . 127.0(9) yes
C70 . N14 . Cu10 . 115.3(8) yes
C75 . N15 . C71 . 118.7(10) yes
C75 . N15 . Cu12 . 116.2(7) yes
C71 . N15 . Cu12 . 124.5(8) yes
C76 . N16 . C80 . 118.5(11) yes
C76 . N16 . Cu12 . 127.1(9) yes
C80 . N16 . Cu12 . 114.4(8) yes
C81 . N17 . C85 . 120.2(9) yes
C81 . N17 . Cu11 . 125.7(8) yes
C85 . N17 . Cu11 . 113.8(6) yes
C90 . N18 . C86 . 115.1(12) yes
C90 . N18 . Cu11 . 119.6(7) yes
C86 . N18 . Cu11 . 125.0(10) yes
Gd3 2_756 O17 . Cu10 2_756 110.2(3) yes
Gd3 2_756 O17 . Gd3 . 110.2(3) yes
Cu10 2_756 O17 . Gd3 . 108.7(3) yes
Gd3 2_756 O17 . Cu9 . 108.3(3) yes
Cu10 2_756 O17 . Cu9 . 110.9(3) yes
Gd3 . O17 . Cu9 . 108.4(3) yes
C80 . O18 . Gd3 2_756 137.3(6) yes
C80 . O18 . Cu10 . 125.0(6) yes
Gd3 2_756 O18 . Cu10 . 97.3(3) yes
C80 . O18 . Cu12 . 74.8(6) yes
Gd3 2_756 O18 . Cu12 . 105.1(3) yes
Cu10 . O18 . Cu12 . 101.1(3) yes
C75 . O19 . Gd3 2_756 139.9(7) yes
C75 . O19 . Cu9 . 120.8(7) yes
Gd3 2_756 O19 . Cu9 . 98.8(3) yes
C85 . O20 . Gd3 . 136.9(7) yes
C85 . O20 . Cu10 . 122.8(7) yes
Gd3 . O20 . Cu10 . 100.1(2) yes
C85 . O20 . Cu11 . 74.1(6) yes
Gd3 . O20 . Cu11 . 107.2(3) yes
Cu10 . O20 . Cu11 . 96.9(3) yes
C90 . O21 . Gd3 . 142.0(6) yes
C90 . O21 . Cu9 . 120.3(6) yes
Gd3 . O21 . Cu9 . 97.5(3) yes
C70 . O22 . Cu10 . 77.9(6) yes
C70 . O22 . Cu12 . 126.1(7) yes
Cu10 . O22 . Cu12 . 107.0(3) yes
C70 . O22 . Cu11 . 126.0(6) yes
Cu10 . O22 . Cu11 . 102.5(3) yes
Cu12 . O22 . Cu11 . 105.8(4) yes
C65 . O23 . Cu12 . 127.5(6) yes
C65 . O23 . Cu11 . 125.2(6) yes
Cu12 . O23 . Cu11 . 105.4(4) yes
Cu11 . O24 . H242 . 106.8 no
Cu11 . O24 . H241 . 144.7 no
H242 . O24 . H241 . 104.9 no
Gd3 2_756 Gd3 . Cu10 2_756 57.79(3) yes
Gd3 2_756 Gd3 . O18 2_756 93.64(16) yes
Cu10 2_756 Gd3 . O18 2_756 38.54(16) yes
Gd3 2_756 Gd3 . O20 . 90.86(16) yes
Cu10 2_756 Gd3 . O20 . 145.59(16) yes
O18 2_756 Gd3 . O20 . 175.5(2) yes
Gd3 2_756 Gd3 . O19 2_756 91.36(16) yes
Cu10 2_756 Gd3 . O19 2_756 98.24(17) yes
O18 2_756 Gd3 . O19 2_756 83.9(3) yes
O20 . Gd3 . O19 2_756 96.1(3) yes
Gd3 2_756 Gd3 . O21 . 92.17(18) yes
Cu10 2_756 Gd3 . O21 . 85.15(17) yes
O18 2_756 Gd3 . O21 . 97.6(3) yes
O20 . Gd3 . O21 . 82.1(3) yes
O19 2_756 Gd3 . O21 . 176.1(2) yes
Gd3 2_756 Gd3 . O17 2_756 34.57(15) yes
Cu10 2_756 Gd3 . O17 2_756 88.00(16) yes
O18 2_756 Gd3 . O17 2_756 115.7(2) yes
O20 . Gd3 . O17 2_756 68.3(2) yes
O19 2_756 Gd3 . O17 2_756 69.1(2) yes
Gd3 2_756 Gd3 . O17 . 35.26(18) yes
Cu10 2_756 Gd3 . O17 . 32.19(19) yes
O18 2_756 Gd3 . O17 . 70.3(2) yes
O20 . Gd3 . O17 . 113.6(2) yes
O19 2_756 Gd3 . O17 . 113.7(2) yes
Gd3 2_756 Gd3 . Cu12 2_756 88.27(2) yes
Cu10 2_756 Gd3 . Cu12 2_756 60.70(3) yes
O18 2_756 Gd3 . Cu12 2_756 41.40(19) yes
O20 . Gd3 . Cu12 2_756 139.06(19) yes
O19 2_756 Gd3 . Cu12 2_756 43.03(19) yes
Gd3 2_756 Gd3 . Cu9 . 56.49(3) yes
Cu10 2_756 Gd3 . Cu9 . 54.64(3) yes
O18 2_756 Gd3 . Cu9 . 84.63(17) yes
O20 . Gd3 . Cu9 . 97.77(17) yes
O19 2_756 Gd3 . Cu9 . 144.96(15) yes
Gd3 2_756 Gd3 . Cl8 . 178.77(8) yes
Cu10 2_756 Gd3 . Cl8 . 121.26(8) yes
O18 2_756 Gd3 . Cl8 . 85.64(17) yes
O20 . Gd3 . Cl8 . 89.86(17) yes
O19 2_756 Gd3 . Cl8 . 89.56(18) yes
O21 . Gd3 . O17 2_756 113.2(3) yes
O21 . Gd3 . O17 . 70.2(2) yes
O17 2_756 Gd3 . O17 . 69.8(3) yes
O21 . Gd3 . Cu12 2_756 138.86(19) yes
O17 2_756 Gd3 . Cu12 2_756 89.34(18) yes
O17 . Gd3 . Cu12 2_756 87.82(18) yes
O21 . Gd3 . Cu9 . 38.98(16) yes
O17 2_756 Gd3 . Cu9 . 86.56(16) yes
O17 . Gd3 . Cu9 . 31.56(17) yes
Cu12 2_756 Gd3 . Cu9 . 115.30(3) yes
O21 . Gd3 . Cl8 . 86.94(19) yes
O17 2_756 Gd3 . Cl8 . 146.65(17) yes
O17 . Gd3 . Cl8 . 143.5(2) yes
Cu12 2_756 Gd3 . Cl8 . 91.84(7) yes
Cu9 . Gd3 . Cl8 . 122.41(8) yes
Cu1 . Cl1 . Cu2 . 75.34(9) yes
Cu3 . Cl2 . Cu4 . 75.52(10) yes
C5 . N1 . C1 . 120.3(10) yes
C5 . N1 . Cu1 . 112.0(8) yes
C1 . N1 . Cu1 . 127.6(8) yes
C10 . N2 . C6 . 118.5(10) yes
C10 . N2 . Cu3 . 113.1(7) yes
C6 . N2 . Cu3 . 128.4(8) yes
C11 . N3 . C15 . 117.4(11) yes
C11 . N3 . Cu4 . 128.0(8) yes
C15 . N3 . Cu4 . 114.5(8) yes
C20 . N4 . C16 . 119.5(10) yes
C20 . N4 . Cu2 . 112.6(8) yes
C16 . N4 . Cu2 . 127.3(8) yes
C21 . N5 . C25 . 118.7(10) yes
C21 . N5 . Cu5 . 124.9(7) yes
C25 . N5 . Cu5 . 116.2(7) yes
C26 . N6 . C30 . 119.1(10) yes
C26 . N6 . Cu5 . 123.5(8) yes
C30 . N6 . Cu5 . 117.1(7) yes
C31 . N7 . C35 . 118.1(10) yes
C31 . N7 . Cu6 . 123.1(8) yes
C35 . N7 . Cu6 . 118.8(7) yes
C40 . N8 . C36 . 116.4(10) yes
C40 . N8 . Cu6 . 115.7(7) yes
C36 . N8 . Cu6 . 127.9(8) yes
C41 . N9 . C45 . 117.9(10) yes
C41 . N9 . Cu8 . 125.2(7) yes
C45 . N9 . Cu8 . 116.7(7) yes
C46 . N10 . C50 . 119.0(10) yes
C46 . N10 . Cu8 . 124.0(8) yes
C50 . N10 . Cu8 . 117.0(6) yes
C55 . N11 . C51 . 119.2(10) yes
C55 . N11 . Cu7 . 115.6(7) yes
C51 . N11 . Cu7 . 124.8(8) yes
C60 . N12 . C56 . 119.6(10) yes
C60 . N12 . Cu7 . 117.0(7) yes
C56 . N12 . Cu7 . 123.3(8) yes
Cu1 . O1 . Cu2 . 107.4(4) yes
Cu1 . O1 . Gd2 . 111.2(3) yes
Cu2 . O1 . Gd2 . 108.6(3) yes
Cu1 . O1 . Gd1 . 109.5(3) yes
Cu2 . O1 . Gd1 . 109.9(3) yes
Gd2 . O1 . Gd1 . 110.3(3) yes
Cu3 . O2 . Cu4 . 108.9(4) yes
Cu3 . O2 . Gd2 . 110.6(3) yes
Cu4 . O2 . Gd2 . 107.5(2) yes
Cu3 . O2 . Gd1 . 108.9(2) yes
Cu4 . O2 . Gd1 . 111.7(3) yes
Gd2 . O2 . Gd1 . 109.2(3) yes
C25 . O3 . Cu1 . 120.6(6) yes
C25 . O3 . Gd1 . 140.6(6) yes
Cu1 . O3 . Gd1 . 98.3(2) yes
C30 . O4 . Cu3 . 129.7(7) yes
C30 . O4 . Gd1 . 132.2(6) yes
Cu3 . O4 . Gd1 . 98.0(2) yes
C55 . O5 . Cu4 . 125.6(7) yes
C55 . O5 . Gd1 . 135.1(7) yes
Cu4 . O5 . Gd1 . 99.2(3) yes
C60 . O6 . Cu2 . 123.6(6) yes
C60 . O6 . Gd1 . 136.3(6) yes
Cu2 . O6 . Gd1 . 100.0(3) yes
C35 . O7 . Cu1 . 125.1(7) yes
C35 . O7 . Gd2 . 135.4(6) yes
Cu1 . O7 . Gd2 . 99.5(3) yes
C40 . O8 . Cu3 . 116.5(6) yes
C40 . O8 . Cu6 . 77.2(6) yes
Cu3 . O8 . Cu6 . 96.9(2) yes
C40 . O8 . Gd2 . 143.6(6) yes
Cu3 . O8 . Gd2 . 99.3(3) yes
Cu6 . O8 . Gd2 . 106.1(3) yes
C45 . O9 . Cu4 . 120.8(6) yes
C45 . O9 . Gd2 . 142.3(6) yes
Cu4 . O9 . Gd2 . 96.6(2) yes
C50 . O10 . Cu2 . 120.8(6) yes
C50 . O10 . Gd2 . 140.0(6) yes
Cu2 . O10 . Gd2 . 98.8(2) yes
C5 . O11 . Cu1 . 74.9(5) yes
C5 . O11 . Cu5 . 126.2(6) yes
Cu1 . O11 . Cu5 . 109.9(3) yes
C5 . O11 . Cu6 . 129.0(6) yes
Cu1 . O11 . Cu6 . 103.9(2) yes
Cu5 . O11 . Cu6 . 102.6(3) yes
C10 . O12 . Cu3 . 75.8(6) yes
C10 . O12 . Cu5 . 126.6(6) yes
Cu3 . O12 . Cu5 . 110.5(3) yes
C10 . O12 . Cu6 . 126.2(6) yes
Cu3 . O12 . Cu6 . 104.4(3) yes
Cu5 . O12 . Cu6 . 104.2(3) yes
C15 . O13 . Cu4 . 75.1(6) yes
C15 . O13 . Cu7 . 130.1(6) yes
Cu4 . O13 . Cu7 . 104.0(3) yes
C15 . O13 . Cu8 . 125.4(6) yes
Cu4 . O13 . Cu8 . 107.4(3) yes
Cu7 . O13 . Cu8 . 102.9(4) yes
C20 . O14 . Cu2 . 73.8(6) yes
C20 . O14 . Cu7 . 127.0(6) yes
Cu2 . O14 . Cu7 . 108.5(3) yes
C20 . O14 . Cu8 . 128.7(6) yes
Cu2 . O14 . Cu8 . 105.2(3) yes
Cu7 . O14 . Cu8 . 102.6(4) yes
Cu6 . O15 . H151 . 106.4 no
Cu6 . O15 . H152 . 134.9 no
H151 . O15 . H152 . 100.8 no
Cu7 . O16 . H162 . 145.3 no
Cu7 . O16 . H161 . 106.2 no
H162 . O16 . H161 . 104.7 no
Cl1 . Cu1 . O3 . 108.2(2) yes
Cl1 . Cu1 . O7 . 114.08(19) yes
O3 . Cu1 . O7 . 133.5(3) yes
Cl1 . Cu1 . N1 . 97.6(3) yes
O3 . Cu1 . N1 . 94.8(3) yes
O7 . Cu1 . N1 . 97.9(3) yes
Cl1 . Cu1 . O11 . 152.03(18) yes
O3 . Cu1 . O11 . 72.3(2) yes
O7 . Cu1 . O11 . 79.0(2) yes
N1 . Cu1 . O11 . 55.1(3) yes
Cl1 . Cu1 . O1 . 88.9(2) yes
O3 . Cu1 . O1 . 81.7(3) yes
O7 . Cu1 . O1 . 80.7(3) yes
N1 . Cu1 . O1 . 173.3(3) yes
O11 . Cu1 . O1 . 118.3(3) yes
Cl1 . Cu1 . Cu2 . 52.73(8) yes
O3 . Cu1 . Cu2 . 95.87(17) yes
O7 . Cu1 . Cu2 . 94.66(18) yes
N1 . Cu1 . Cu2 . 150.3(3) yes
O11 . Cu1 . Cu2 . 154.44(17) yes
Cl1 . Cu1 . Cu6 . 159.81(8) yes
O3 . Cu1 . Cu6 . 91.38(19) yes
O7 . Cu1 . Cu6 . 49.97(18) yes
N1 . Cu1 . Cu6 . 75.4(3) yes
O11 . Cu1 . Cu6 . 30.73(14) yes
Cl1 . Cu1 . Gd2 . 108.21(8) yes
O3 . Cu1 . Gd2 . 106.0(2) yes
O7 . Cu1 . Gd2 . 42.91(19) yes
N1 . Cu1 . Gd2 . 139.2(3) yes
O11 . Cu1 . Gd2 . 98.07(15) yes
Cl1 . Cu1 . Gd1 . 105.16(8) yes
O3 . Cu1 . Gd1 . 43.00(19) yes
O7 . Cu1 . Gd1 . 105.7(2) yes
N1 . Cu1 . Gd1 . 136.4(2) yes
O11 . Cu1 . Gd1 . 93.88(16) yes
O1 . Cu1 . Cu2 . 36.3(2) yes
O1 . Cu1 . Cu6 . 99.0(2) yes
Cu2 . Cu1 . Cu6 . 131.86(5) yes
O1 . Cu1 . Gd2 . 38.2(2) yes
Cu2 . Cu1 . Gd2 . 62.71(4) yes
Cu6 . Cu1 . Gd2 . 69.53(3) yes
O1 . Cu1 . Gd1 . 39.16(17) yes
Cu2 . Cu1 . Gd1 . 63.73(4) yes
Cu6 . Cu1 . Gd1 . 92.40(4) yes
Gd2 . Cu1 . Gd1 . 66.27(3) yes
Cu1 . Cu2 . Cl1 . 51.92(7) yes
Cu1 . Cu2 . O6 . 94.54(17) yes
Cl1 . Cu2 . O6 . 107.5(2) yes
Cu1 . Cu2 . O10 . 97.73(19) yes
Cl1 . Cu2 . O10 . 116.6(2) yes
O6 . Cu2 . O10 . 131.8(3) yes
Cu1 . Cu2 . N4 . 148.5(3) yes
Cl1 . Cu2 . N4 . 96.6(3) yes
O6 . Cu2 . N4 . 95.3(3) yes
O10 . Cu2 . N4 . 97.7(3) yes
Cu1 . Cu2 . O14 . 155.54(16) yes
Cl1 . Cu2 . O14 . 151.54(17) yes
O6 . Cu2 . O14 . 73.2(2) yes
O10 . Cu2 . O14 . 76.7(2) yes
N4 . Cu2 . O14 . 55.5(3) yes
Cu1 . Cu2 . O1 . 36.4(2) yes
Cl1 . Cu2 . O1 . 88.2(2) yes
O6 . Cu2 . O1 . 80.4(3) yes
O10 . Cu2 . O1 . 82.6(3) yes
N4 . Cu2 . O1 . 174.4(4) yes
Cu1 . Cu2 . Cu8 . 134.84(5) yes
Cl1 . Cu2 . Cu8 . 158.28(8) yes
O6 . Cu2 . Cu8 . 93.1(2) yes
O10 . Cu2 . Cu8 . 47.5(2) yes
N4 . Cu2 . Cu8 . 74.3(3) yes
Cu1 . Cu2 . Gd2 . 64.64(4) yes
Cl1 . Cu2 . Gd2 . 109.24(8) yes
O6 . Cu2 . Gd2 . 105.19(19) yes
O10 . Cu2 . Gd2 . 43.26(18) yes
N4 . Cu2 . Gd2 . 139.7(3) yes
Cu1 . Cu2 . Gd1 . 63.57(3) yes
Cl1 . Cu2 . Gd1 . 104.40(7) yes
O6 . Cu2 . Gd1 . 41.90(18) yes
O10 . Cu2 . Gd1 . 106.07(19) yes
N4 . Cu2 . Gd1 . 136.2(3) yes
O14 . Cu2 . O1 . 119.3(3) yes
O14 . Cu2 . Cu8 . 30.12(14) yes
O1 . Cu2 . Cu8 . 102.2(2) yes
O14 . Cu2 . Gd2 . 97.53(15) yes
O1 . Cu2 . Gd2 . 39.69(19) yes
Cu8 . Cu2 . Gd2 . 70.39(3) yes
O14 . Cu2 . Gd1 . 94.68(15) yes
O1 . Cu2 . Gd1 . 38.98(18) yes
Cu8 . Cu2 . Gd1 . 95.43(4) yes
Gd2 . Cu2 . Gd1 . 66.85(3) yes
O8 . Cu3 . O4 . 132.0(3) yes
O8 . Cu3 . Cl2 . 101.2(2) yes
O4 . Cu3 . Cl2 . 122.4(2) yes
O8 . Cu3 . O12 . 77.3(2) yes
O4 . Cu3 . O12 . 72.9(2) yes
Cl2 . Cu3 . O12 . 152.11(17) yes
O8 . Cu3 . N2 . 96.8(3) yes
O4 . Cu3 . N2 . 96.1(3) yes
Cl2 . Cu3 . N2 . 98.0(3) yes
O12 . Cu3 . N2 . 55.2(3) yes
O8 . Cu3 . O2 . 80.1(3) yes
O4 . Cu3 . O2 . 82.2(3) yes
Cl2 . Cu3 . O2 . 88.0(2) yes
O12 . Cu3 . O2 . 118.6(3) yes
N2 . Cu3 . O2 . 173.8(4) yes
O8 . Cu3 . Cu4 . 94.18(17) yes
O4 . Cu3 . Cu4 . 96.47(19) yes
Cl2 . Cu3 . Cu4 . 53.24(8) yes
O12 . Cu3 . Cu4 . 154.02(16) yes
N2 . Cu3 . Cu4 . 150.8(3) yes
O8 . Cu3 . Cu6 . 48.13(18) yes
O4 . Cu3 . Cu6 . 92.5(2) yes
Cl2 . Cu3 . Cu6 . 145.03(8) yes
O12 . Cu3 . Cu6 . 30.30(14) yes
N2 . Cu3 . Cu6 . 74.0(3) yes
O8 . Cu3 . Gd2 . 41.59(18) yes
O4 . Cu3 . Gd2 . 106.69(19) yes
Cl2 . Cu3 . Gd2 . 99.33(7) yes
O12 . Cu3 . Gd2 . 97.45(15) yes
N2 . Cu3 . Gd2 . 137.4(3) yes
O8 . Cu3 . Gd1 . 103.7(2) yes
O4 . Cu3 . Gd1 . 43.28(18) yes
Cl2 . Cu3 . Gd1 . 113.70(8) yes
O12 . Cu3 . Gd1 . 93.41(15) yes
N2 . Cu3 . Gd1 . 137.4(3) yes
O2 . Cu3 . Cu4 . 35.4(2) yes
O2 . Cu3 . Cu6 . 100.0(2) yes
Cu4 . Cu3 . Cu6 . 131.54(5) yes
O2 . Cu3 . Gd2 . 38.76(19) yes
Cu4 . Cu3 . Gd2 . 62.23(3) yes
Cu6 . Cu3 . Gd2 . 69.56(3) yes
O2 . Cu3 . Gd1 . 39.64(18) yes
Cu4 . Cu3 . Gd1 . 64.43(4) yes
Cu6 . Cu3 . Gd1 . 92.65(4) yes
Gd2 . Cu3 . Gd1 . 66.39(3) yes
Cl2 . Cu4 . Cu3 . 51.24(8) yes
Cl2 . Cu4 . O9 . 103.8(2) yes
Cu3 . Cu4 . O9 . 99.12(18) yes
Cl2 . Cu4 . O5 . 117.6(2) yes
Cu3 . Cu4 . O5 . 92.7(2) yes
O9 . Cu4 . O5 . 134.3(3) yes
Cl2 . Cu4 . O13 . 151.98(18) yes
Cu3 . Cu4 . O13 . 156.49(17) yes
O9 . Cu4 . O13 . 74.7(2) yes
O5 . Cu4 . O13 . 77.1(2) yes
Cl2 . Cu4 . N3 . 98.1(3) yes
Cu3 . Cu4 . N3 . 148.8(3) yes
O9 . Cu4 . N3 . 93.5(3) yes
O5 . Cu4 . N3 . 98.6(3) yes
O13 . Cu4 . N3 . 54.7(3) yes
Cl2 . Cu4 . O2 . 86.3(2) yes
Cu3 . Cu4 . O2 . 35.7(2) yes
O9 . Cu4 . O2 . 84.3(3) yes
O5 . Cu4 . O2 . 80.2(3) yes
O13 . Cu4 . O2 . 120.8(3) yes
Cl2 . Cu4 . Cu7 . 161.77(8) yes
Cu3 . Cu4 . Cu7 . 131.20(6) yes
O9 . Cu4 . Cu7 . 93.7(2) yes
O5 . Cu4 . Cu7 . 48.3(2) yes
O13 . Cu4 . Cu7 . 30.46(14) yes
Cl2 . Cu4 . Gd2 . 99.96(8) yes
Cu3 . Cu4 . Gd2 . 64.84(4) yes
O9 . Cu4 . Gd2 . 43.82(19) yes
O5 . Cu4 . Gd2 . 107.2(2) yes
O13 . Cu4 . Gd2 . 97.60(15) yes
Cl2 . Cu4 . Gd1 . 110.40(8) yes
Cu3 . Cu4 . Gd1 . 62.87(4) yes
O9 . Cu4 . Gd1 . 106.2(2) yes
O5 . Cu4 . Gd1 . 43.1(2) yes
O13 . Cu4 . Gd1 . 96.55(16) yes
N3 . Cu4 . O2 . 175.4(4) yes
N3 . Cu4 . Cu7 . 75.7(3) yes
O2 . Cu4 . Cu7 . 100.4(2) yes
N3 . Cu4 . Gd2 . 136.6(3) yes
O2 . Cu4 . Gd2 . 40.74(18) yes
Cu7 . Cu4 . Gd2 . 96.08(4) yes
N3 . Cu4 . Gd1 . 139.7(3) yes
O2 . Cu4 . Gd1 . 38.2(2) yes
Cu7 . Cu4 . Gd1 . 68.32(3) yes
Gd2 . Cu4 . Gd1 . 66.73(3) yes
Cl5 . Cu5 . O11 . 95.0(2) yes
Cl5 . Cu5 . N5 . 98.4(2) yes
O11 . Cu5 . N5 . 91.7(3) yes
Cl5 . Cu5 . O12 . 96.2(2) yes
O11 . Cu5 . O12 . 76.1(3) yes
N5 . Cu5 . O12 . 161.7(3) yes
Cl5 . Cu5 . N6 . 99.3(3) yes
O11 . Cu5 . N6 . 163.0(3) yes
N5 . Cu5 . N6 . 95.5(4) yes
O12 . Cu5 . N6 . 93.0(3) yes
Cl5 . Cu5 . Cu6 . 94.51(9) yes
O11 . Cu5 . Cu6 . 38.5(2) yes
N5 . Cu5 . Cu6 . 129.6(2) yes
O12 . Cu5 . Cu6 . 37.7(2) yes
N6 . Cu5 . Cu6 . 130.1(3) yes
O15 . Cu6 . Cu5 . 86.2(2) yes
O15 . Cu6 . O11 . 87.7(3) yes
Cu5 . Cu6 . O11 . 38.8(2) yes
O15 . Cu6 . N7 . 99.0(3) yes
Cu5 . Cu6 . N7 . 132.4(3) yes
O11 . Cu6 . N7 . 93.8(3) yes
O15 . Cu6 . N8 . 99.5(3) yes
Cu5 . Cu6 . N8 . 130.1(3) yes
O11 . Cu6 . N8 . 166.9(4) yes
N7 . Cu6 . N8 . 95.9(4) yes
O15 . Cu6 . O12 . 90.5(3) yes
Cu5 . Cu6 . O12 . 38.1(2) yes
O11 . Cu6 . O12 . 76.8(3) yes
N7 . Cu6 . O12 . 166.5(3) yes
N8 . Cu6 . O12 . 92.1(4) yes
O15 . Cu6 . O8 . 148.6(3) yes
Cu5 . Cu6 . O8 . 102.19(14) yes
O11 . Cu6 . O8 . 117.9(2) yes
N7 . Cu6 . O8 . 97.2(3) yes
N8 . Cu6 . O8 . 52.1(3) yes
O15 . Cu6 . Cu3 . 132.6(2) yes
Cu5 . Cu6 . Cu3 . 68.81(4) yes
O11 . Cu6 . Cu3 . 95.5(2) yes
N7 . Cu6 . Cu3 . 127.8(3) yes
N8 . Cu6 . Cu3 . 71.6(3) yes
O15 . Cu6 . Cu1 . 129.3(2) yes
Cu5 . Cu6 . Cu1 . 68.78(4) yes
O11 . Cu6 . Cu1 . 45.38(18) yes
N7 . Cu6 . Cu1 . 71.9(3) yes
N8 . Cu6 . Cu1 . 130.5(3) yes
O12 . Cu6 . O8 . 79.1(2) yes
O12 . Cu6 . Cu3 . 45.3(2) yes
O8 . Cu6 . Cu3 . 34.96(13) yes
O12 . Cu6 . Cu1 . 94.6(2) yes
O8 . Cu6 . Cu1 . 81.37(15) yes
Cu3 . Cu6 . Cu1 . 79.12(4) yes
O16 . Cu7 . N12 . 99.3(3) yes
O16 . Cu7 . O14 . 90.2(3) yes
N12 . Cu7 . O14 . 91.3(4) yes
O16 . Cu7 . O13 . 90.6(3) yes
N12 . Cu7 . O13 . 165.1(3) yes
O14 . Cu7 . O13 . 77.4(3) yes
O16 . Cu7 . N11 . 99.4(4) yes
N12 . Cu7 . N11 . 96.5(4) yes
O14 . Cu7 . N11 . 166.5(3) yes
O13 . Cu7 . N11 . 92.9(4) yes
O16 . Cu7 . Cu4 . 133.1(2) yes
N12 . Cu7 . Cu4 . 127.2(2) yes
O14 . Cu7 . Cu4 . 94.1(2) yes
O13 . Cu7 . Cu4 . 45.58(19) yes
N11 . Cu7 . Cu4 . 72.4(3) yes
O16 . Cu7 . Cu8 . 88.5(2) yes
N12 . Cu7 . Cu8 . 129.8(3) yes
O14 . Cu7 . Cu8 . 38.9(2) yes
O13 . Cu7 . Cu8 . 38.6(2) yes
N11 . Cu7 . Cu8 . 131.2(3) yes
Cu4 . Cu7 . Cu8 . 67.65(4) yes
Cu7 . Cu8 . Cl6 . 93.07(9) yes
Cu7 . Cu8 . N9 . 127.3(2) yes
Cl6 . Cu8 . N9 . 97.9(2) yes
Cu7 . Cu8 . O14 . 38.6(2) yes
Cl6 . Cu8 . O14 . 94.2(2) yes
N9 . Cu8 . O14 . 162.3(3) yes
Cu7 . Cu8 . O13 . 38.4(2) yes
Cl6 . Cu8 . O13 . 93.7(2) yes
N9 . Cu8 . O13 . 89.3(3) yes
O14 . Cu8 . O13 . 76.9(3) yes
Cu7 . Cu8 . N10 . 131.2(3) yes
Cl6 . Cu8 . N10 . 99.1(2) yes
N9 . Cu8 . N10 . 97.6(4) yes
O14 . Cu8 . N10 . 93.2(3) yes
O13 . Cu8 . N10 . 164.4(3) yes
Cu7 . Cu8 . Cu2 . 67.61(4) yes
Cl6 . Cu8 . Cu2 . 134.22(10) yes
N9 . Cu8 . Cu2 . 127.2(2) yes
O14 . Cu8 . Cu2 . 44.7(2) yes
O13 . Cu8 . Cu2 . 94.4(2) yes
N10 . Cu8 . Cu2 . 70.3(2) yes
Cu3 . Gd2 . Cu1 . 89.77(3) yes
Cu3 . Gd2 . Cu2 . 113.14(3) yes
Cu1 . Gd2 . Cu2 . 52.65(3) yes
Cu3 . Gd2 . Cu4 . 52.93(3) yes
Cu1 . Gd2 . Cu4 . 114.05(3) yes
Cu2 . Gd2 . Cu4 . 90.81(4) yes
Cu3 . Gd2 . O7 . 99.86(15) yes
Cu1 . Gd2 . O7 . 37.59(16) yes
Cu2 . Gd2 . O7 . 81.57(17) yes
Cu4 . Gd2 . O7 . 145.94(15) yes
Cu3 . Gd2 . Cl3 . 125.04(7) yes
Cu1 . Gd2 . Cl3 . 124.47(8) yes
Cu2 . Gd2 . Cl3 . 121.79(7) yes
Cu4 . Gd2 . Cl3 . 121.43(8) yes
O7 . Gd2 . Cl3 . 90.10(17) yes
Cu3 . Gd2 . O10 . 144.57(17) yes
Cu1 . Gd2 . O10 . 82.77(17) yes
Cu2 . Gd2 . O10 . 37.95(16) yes
Cu4 . Gd2 . O10 . 99.04(18) yes
O7 . Gd2 . O10 . 95.1(2) yes
Cu3 . Gd2 . O9 . 84.99(16) yes
Cu1 . Gd2 . O9 . 145.92(17) yes
Cu2 . Gd2 . O9 . 99.03(18) yes
Cu4 . Gd2 . O9 . 39.57(15) yes
O7 . Gd2 . O9 . 174.5(2) yes
Cu3 . Gd2 . O8 . 39.11(16) yes
Cu1 . Gd2 . O8 . 98.13(17) yes
Cu2 . Gd2 . O8 . 144.71(16) yes
Cu4 . Gd2 . O8 . 83.88(17) yes
O7 . Gd2 . O8 . 83.6(2) yes
Cu3 . Gd2 . O2 . 30.61(16) yes
Cu1 . Gd2 . O2 . 87.54(16) yes
Cu2 . Gd2 . O2 . 87.94(17) yes
Cu4 . Gd2 . O2 . 31.78(15) yes
O7 . Gd2 . O2 . 114.4(2) yes
Cu3 . Gd2 . O1 . 86.80(16) yes
Cu1 . Gd2 . O1 . 30.64(16) yes
Cu2 . Gd2 . O1 . 31.69(15) yes
Cu4 . Gd2 . O1 . 88.39(17) yes
O7 . Gd2 . O1 . 67.9(2) yes
Cl3 . Gd2 . O10 . 86.59(17) yes
Cl3 . Gd2 . O9 . 84.92(17) yes
O10 . Gd2 . O9 . 82.3(3) yes
Cl3 . Gd2 . O8 . 89.97(17) yes
O10 . Gd2 . O8 . 176.3(2) yes
O9 . Gd2 . O8 . 98.7(2) yes
Cl3 . Gd2 . O2 . 144.87(18) yes
O10 . Gd2 . O2 . 114.2(2) yes
O9 . Gd2 . O2 . 71.1(2) yes
O8 . Gd2 . O2 . 69.5(2) yes
Cl3 . Gd2 . O1 . 144.88(18) yes
O10 . Gd2 . O1 . 69.4(2) yes
O9 . Gd2 . O1 . 115.3(2) yes
O8 . Gd2 . O1 . 113.1(2) yes
O2 . Gd2 . O1 . 70.2(2) yes
Cu4 . Gd1 . Cu2 . 89.04(3) yes
Cu4 . Gd1 . Cu1 . 112.95(3) yes
Cu2 . Gd1 . Cu1 . 52.70(3) yes
Cu4 . Gd1 . Cu3 . 52.69(3) yes
Cu2 . Gd1 . Cu3 . 113.62(3) yes
Cu1 . Gd1 . Cu3 . 91.13(4) yes
Cu4 . Gd1 . O5 . 37.68(18) yes
Cu2 . Gd1 . O5 . 101.35(17) yes
Cu1 . Gd1 . O5 . 146.30(16) yes
Cu3 . Gd1 . O5 . 79.92(19) yes
Cu4 . Gd1 . O4 . 82.57(18) yes
Cu2 . Gd1 . O4 . 147.26(16) yes
Cu1 . Gd1 . O4 . 102.03(18) yes
Cu3 . Gd1 . O4 . 38.73(16) yes
O5 . Gd1 . O4 . 91.1(3) yes
Cu4 . Gd1 . O3 . 146.12(17) yes
Cu2 . Gd1 . O3 . 82.70(15) yes
Cu1 . Gd1 . O3 . 38.66(15) yes
Cu3 . Gd1 . O3 . 101.17(18) yes
O5 . Gd1 . O3 . 175.0(2) yes
Cu4 . Gd1 . Cl4 . 124.07(9) yes
Cu2 . Gd1 . Cl4 . 123.28(9) yes
Cu1 . Gd1 . Cl4 . 122.97(9) yes
Cu3 . Gd1 . Cl4 . 123.09(9) yes
O5 . Gd1 . Cl4 . 88.24(19) yes
Cu4 . Gd1 . O6 . 99.32(17) yes
Cu2 . Gd1 . O6 . 38.14(16) yes
Cu1 . Gd1 . O6 . 81.99(17) yes
Cu3 . Gd1 . O6 . 145.67(16) yes
O5 . Gd1 . O6 . 87.4(3) yes
Cu4 . Gd1 . O2 . 30.09(16) yes
Cu2 . Gd1 . O2 . 87.46(15) yes
Cu1 . Gd1 . O2 . 88.56(17) yes
Cu3 . Gd1 . O2 . 31.46(14) yes
O5 . Gd1 . O2 . 67.0(2) yes
Cu4 . Gd1 . O1 . 86.49(17) yes
Cu2 . Gd1 . O1 . 31.13(16) yes
Cu1 . Gd1 . O1 . 31.36(16) yes
Cu3 . Gd1 . O1 . 87.90(17) yes
O5 . Gd1 . O1 . 115.3(2) yes
O4 . Gd1 . O3 . 86.8(3) yes
O4 . Gd1 . Cl4 . 86.86(18) yes
O3 . Gd1 . Cl4 . 87.13(18) yes
O4 . Gd1 . O6 . 174.6(2) yes
O3 . Gd1 . O6 . 94.2(2) yes
Cl4 . Gd1 . O6 . 87.87(17) yes
O4 . Gd1 . O2 . 69.7(2) yes
O3 . Gd1 . O2 . 116.4(2) yes
Cl4 . Gd1 . O2 . 144.63(19) yes
O6 . Gd1 . O2 . 114.4(2) yes
O4 . Gd1 . O1 . 116.4(2) yes
O3 . Gd1 . O1 . 69.7(2) yes
Cl4 . Gd1 . O1 . 145.0(2) yes
O6 . Gd1 . O1 . 68.9(2) yes
O2 . Gd1 . O1 . 70.3(2) yes
Cu10 2_756 Cu9 . Gd3 . 63.66(4) yes
Cu10 2_756 Cu9 . O21 . 96.7(2) yes
Gd3 . Cu9 . O21 . 43.5(2) yes
Cu10 2_756 Cu9 . O19 . 96.6(2) yes
Gd3 . Cu9 . O19 . 107.3(2) yes
O21 . Cu9 . O19 . 133.3(3) yes
Cu10 2_756 Cu9 . N13 . 151.0(3) yes
Gd3 . Cu9 . N13 . 136.9(2) yes
O21 . Cu9 . N13 . 94.8(3) yes
O19 . Cu9 . N13 . 94.7(4) yes
Cu10 2_756 Cu9 . O17 . 35.3(2) yes
Gd3 . Cu9 . O17 . 40.00(18) yes
O21 . Cu9 . O17 . 83.1(3) yes
O19 . Cu9 . O17 . 82.7(3) yes
N13 . Cu9 . O17 . 173.8(4) yes
Cu10 2_756 Cu9 . Cl7 . 50.56(9) yes
Gd3 . Cu9 . Cl7 . 105.19(10) yes
O21 . Cu9 . Cl7 . 111.7(3) yes
O19 . Cu9 . Cl7 . 111.3(2) yes
N13 . Cu9 . Cl7 . 100.4(3) yes
O17 . Cu9 . Cl7 . 85.8(2) yes
Gd3 2_756 Cu10 . Cu9 2_756 61.70(3) yes
Gd3 2_756 Cu10 . Cl7 2_756 105.11(9) yes
Cu9 2_756 Cu10 . Cl7 2_756 52.53(9) yes
Gd3 2_756 Cu10 . O20 . 105.00(18) yes
Cu9 2_756 Cu10 . O20 . 94.2(2) yes
Cl7 2_756 Cu10 . O20 . 111.0(2) yes
Gd3 2_756 Cu10 . O18 . 44.2(2) yes
Cu9 2_756 Cu10 . O18 . 95.4(2) yes
Cl7 2_756 Cu10 . O18 . 110.8(2) yes
O20 . Cu10 . O18 . 133.6(3) yes
Gd3 2_756 Cu10 . N14 . 137.7(3) yes
Cu9 2_756 Cu10 . N14 . 151.7(3) yes
Cl7 2_756 Cu10 . N14 . 99.2(3) yes
O20 . Cu10 . N14 . 97.7(3) yes
O18 . Cu10 . N14 . 94.9(3) yes
Gd3 2_756 Cu10 . O22 . 97.12(14) yes
Cu9 2_756 Cu10 . O22 . 155.44(17) yes
Cl7 2_756 Cu10 . O22 . 151.9(2) yes
O20 . Cu10 . O22 . 78.8(3) yes
O18 . Cu10 . O22 . 74.0(2) yes
Gd3 2_756 Cu10 . O17 2_756 39.08(18) yes
Cu9 2_756 Cu10 . O17 2_756 33.8(2) yes
Cl7 2_756 Cu10 . O17 2_756 86.3(2) yes
O20 . Cu10 . O17 2_756 80.5(3) yes
O18 . Cu10 . O17 2_756 82.8(3) yes
N14 . Cu10 . O22 . 52.8(3) yes
N14 . Cu10 . O17 2_756 174.5(4) yes
O22 . Cu10 . O17 2_756 121.7(3) yes
O23 . Cu12 . O22 . 74.3(3) yes
O23 . Cu12 . N15 . 92.3(3) yes
O22 . Cu12 . N15 . 162.2(4) yes
O23 . Cu12 . N16 . 164.0(4) yes
O22 . Cu12 . N16 . 94.2(3) yes
N15 . Cu12 . N16 . 96.5(4) yes
O23 . Cu12 . O18 . 111.9(3) yes
O22 . Cu12 . O18 . 74.3(3) yes
N15 . Cu12 . O18 . 100.9(3) yes
N16 . Cu12 . O18 . 53.4(3) yes
O23 . Cu12 . Gd3 2_756 89.6(2) yes
O22 . Cu12 . Gd3 2_756 91.0(2) yes
N15 . Cu12 . Gd3 2_756 77.0(3) yes
N16 . Cu12 . Gd3 2_756 79.5(3) yes
O18 . Cu12 . Gd3 2_756 33.51(16) yes
O23 . Cu12 . Cu11 . 37.3(2) yes
O22 . Cu12 . Cu11 . 37.0(2) yes
N15 . Cu12 . Cu11 . 129.1(3) yes
N16 . Cu12 . Cu11 . 130.7(2) yes
O18 . Cu12 . Cu11 . 95.08(14) yes
O23 . Cu12 . Cl9 . 93.9(3) yes
O22 . Cu12 . Cl9 . 92.7(2) yes
N15 . Cu12 . Cl9 . 99.9(3) yes
N16 . Cu12 . Cl9 . 97.7(3) yes
O18 . Cu12 . Cl9 . 146.0(2) yes
Gd3 2_756 Cu12 . Cu11 . 92.12(4) yes
Gd3 2_756 Cu12 . Cl9 . 175.47(10) yes
Cu11 . Cu12 . Cl9 . 92.40(10) yes
Cu12 . Cu11 . O24 . 89.36(16) yes
Cu12 . Cu11 . O23 . 37.3(2) yes
O24 . Cu11 . O23 . 92.9(3) yes
Cu12 . Cu11 . O22 . 37.18(19) yes
O24 . Cu11 . O22 . 88.9(3) yes
O23 . Cu11 . O22 . 74.4(3) yes
Cu12 . Cu11 . N17 . 132.6(3) yes
O24 . Cu11 . N17 . 97.2(3) yes
O23 . Cu11 . N17 . 165.8(3) yes
O22 . Cu11 . N17 . 95.8(3) yes
Cu12 . Cu11 . N18 . 129.4(2) yes
O24 . Cu11 . N18 . 100.5(3) yes
O23 . Cu11 . N18 . 92.3(3) yes
O22 . Cu11 . N18 . 164.2(3) yes
N17 . Cu11 . N18 . 95.6(4) yes
Cu12 . Cu11 . O20 . 99.89(14) yes
O24 . Cu11 . O20 . 145.6(2) yes
O23 . Cu11 . O20 . 114.5(2) yes
O22 . Cu11 . O20 . 79.6(3) yes
N17 . Cu11 . O20 . 52.7(3) yes
N18 . Cu11 . O20 . 98.9(3) yes
Cu9 . Cl7 . Cu10 2_756 76.91(11) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.385(16) yes
C1 . N1 . 1.358(14) yes
C1 . H1 . 0.934 no
C2 . C3 . 1.385(16) yes
C2 . H2 . 0.953 no
C3 . C4 . 1.417(17) yes
C3 . H3 . 0.938 no
C4 . C5 . 1.383(15) yes
C4 . H4 . 0.937 no
C5 . N1 . 1.366(13) yes
C5 . O11 . 1.355(14) yes
C6 . C7 . 1.384(16) yes
C6 . N2 . 1.352(15) yes
C6 . H6 . 0.936 no
C7 . C8 . 1.356(18) yes
C7 . H7 . 0.953 no
C8 . C9 . 1.460(18) yes
C8 . H8 . 0.930 no
C9 . C10 . 1.367(14) yes
C9 . H9 . 0.939 no
C10 . N2 . 1.402(14) yes
C10 . O12 . 1.352(13) yes
C11 . C12 . 1.393(17) yes
C11 . N3 . 1.382(15) yes
C11 . H11 . 0.934 no
C12 . C13 . 1.409(18) yes
C12 . H12 . 0.955 no
C13 . C14 . 1.379(19) yes
C13 . H13 . 0.933 no
C14 . C15 . 1.403(16) yes
C14 . H14 . 0.935 no
C15 . N3 . 1.379(14) yes
C15 . O13 . 1.362(14) yes
C16 . C17 . 1.376(17) yes
C16 . N4 . 1.357(15) yes
C16 . H16 . 0.935 no
C17 . C18 . 1.370(19) yes
C17 . H17 . 0.956 no
C18 . C19 . 1.40(2) yes
C18 . H18 . 0.924 no
C19 . C20 . 1.395(16) yes
C19 . H19 . 0.937 no
C20 . N4 . 1.383(15) yes
C20 . O14 . 1.374(15) yes
C21 . C22 . 1.356(17) yes
C21 . N5 . 1.419(13) yes
C21 . H21 . 0.933 no
C22 . C23 . 1.399(17) yes
C22 . H22 . 0.944 no
C23 . C24 . 1.390(15) yes
C23 . H23 . 0.950 no
C24 . C25 . 1.421(15) yes
C24 . H24 . 0.936 no
C25 . N5 . 1.343(12) yes
C25 . O3 . 1.330(11) yes
C26 . C27 . 1.343(17) yes
C26 . N6 . 1.364(12) yes
C26 . H26 . 0.931 no
C27 . C28 . 1.422(18) yes
C27 . H27 . 0.940 no
C28 . C29 . 1.376(14) yes
C28 . H28 . 0.937 no
C29 . C30 . 1.414(16) yes
C29 . H29 . 0.931 no
C30 . N6 . 1.353(14) yes
C30 . O4 . 1.336(11) yes
C31 . C32 . 1.354(16) yes
C31 . N7 . 1.369(14) yes
C31 . H31 . 0.930 no
C32 . C33 . 1.370(17) yes
C32 . H32 . 0.918 no
C33 . C34 . 1.397(17) yes
C33 . H33 . 0.942 no
C34 . C35 . 1.426(15) yes
C34 . H34 . 0.930 no
C35 . N7 . 1.332(13) yes
C35 . O7 . 1.320(12) yes
C36 . C37 . 1.401(18) yes
C36 . N8 . 1.376(14) yes
C36 . H36 . 0.933 no
C37 . C38 . 1.377(19) yes
C37 . H37 . 0.925 no
C38 . C39 . 1.377(17) yes
C38 . H38 . 0.954 no
C39 . C40 . 1.444(15) yes
C39 . H39 . 0.932 no
C40 . N8 . 1.381(13) yes
C40 . O8 . 1.317(12) yes
C41 . C42 . 1.352(16) yes
C41 . N9 . 1.386(13) yes
C41 . H41 . 0.931 no
C42 . C43 . 1.419(16) yes
C42 . H42 . 0.946 no
C43 . C44 . 1.396(15) yes
C43 . H43 . 0.943 no
C44 . C45 . 1.433(15) yes
C44 . H44 . 0.928 no
C45 . N9 . 1.331(12) yes
C45 . O9 . 1.325(11) yes
C46 . C47 . 1.345(17) yes
C46 . N10 . 1.390(11) yes
C46 . H46 . 0.930 no
C47 . C48 . 1.376(17) yes
C47 . H47 . 0.938 no
C48 . C49 . 1.414(14) yes
C48 . H48 . 0.941 no
C49 . C50 . 1.433(16) yes
C49 . H49 . 0.927 no
C50 . N10 . 1.315(13) yes
C50 . O10 . 1.328(10) yes
C51 . C52 . 1.390(16) yes
C51 . N11 . 1.332(14) yes
C51 . H51 . 0.925 no
C52 . C53 . 1.381(17) yes
C52 . H52 . 0.920 no
C53 . C54 . 1.390(17) yes
C53 . H53 . 0.943 no
C54 . C55 . 1.436(15) yes
C54 . H54 . 0.929 no
C55 . N11 . 1.344(14) yes
C55 . O5 . 1.313(13) yes
C56 . C57 . 1.417(18) yes
C56 . N12 . 1.329(14) yes
C56 . H56 . 0.930 no
C57 . C58 . 1.401(18) yes
C57 . H57 . 0.919 no
C58 . C59 . 1.382(16) yes
C58 . H58 . 0.952 no
C59 . C60 . 1.428(16) yes
C59 . H59 . 0.931 no
C60 . N12 . 1.340(14) yes
C60 . O6 . 1.323(12) yes
C61 . C62 . 1.353(16) yes
C61 . N13 . 1.355(14) yes
C61 . H61 . 0.954 no
C62 . C63 . 1.430(19) yes
C62 . H62 . 0.927 no
C63 . C64 . 1.403(18) yes
C63 . H63 . 0.925 no
C64 . C65 . 1.415(17) yes
C64 . H64 . 0.955 no
C65 . N13 . 1.385(15) yes
C65 . O23 . 1.327(14) yes
C66 . C67 . 1.368(18) yes
C66 . N14 . 1.371(14) yes
C66 . H66 . 0.923 no
C67 . C68 . 1.41(2) yes
C67 . H67 . 0.935 no
C68 . C69 . 1.387(18) yes
C68 . H68 . 0.954 no
C69 . C70 . 1.418(17) yes
C69 . H69 . 0.926 no
C70 . N14 . 1.349(15) yes
C70 . O22 . 1.341(13) yes
C71 . C72 . 1.388(15) yes
C71 . N15 . 1.350(14) yes
C71 . H71 . 0.951 no
C72 . C73 . 1.390(19) yes
C72 . H72 . 0.931 no
C73 . C74 . 1.370(17) yes
C73 . H73 . 0.940 no
C74 . C75 . 1.401(14) yes
C74 . H74 . 0.953 no
C75 . N15 . 1.372(14) yes
C75 . O19 . 1.330(12) yes
C76 . C77 . 1.365(19) yes
C76 . N16 . 1.407(16) yes
C76 . H76 . 0.925 no
C77 . C78 . 1.337(19) yes
C77 . H77 . 0.952 no
C78 . C79 . 1.384(19) yes
C78 . H78 . 0.932 no
C79 . C80 . 1.422(17) yes
C79 . H79 . 0.927 no
C80 . N16 . 1.359(14) yes
C80 . O18 . 1.355(13) yes
C81 . C82 . 1.383(14) yes
C81 . N17 . 1.362(12) yes
C81 . H81 . 0.931 no
C82 . C83 . 1.365(16) yes
C82 . H82 . 0.947 no
C83 . C84 . 1.413(14) yes
C83 . H83 . 0.932 no
C84 . C85 . 1.416(14) yes
C84 . H84 . 0.931 no
C85 . N17 . 1.334(14) yes
C85 . O20 . 1.327(11) yes
C86 . C87 . 1.36(2) yes
C86 . N18 . 1.358(15) yes
C86 . H86 . 0.951 no
C87 . C88 . 1.42(2) yes
C87 . H87 . 0.929 no
C88 . C89 . 1.394(19) yes
C88 . H88 . 0.944 no
C89 . C90 . 1.384(18) yes
C89 . H89 . 0.950 no
C90 . N18 . 1.389(16) yes
C90 . O21 . 1.350(13) yes
N13 . Cu9 . 1.949(10) yes
N14 . Cu10 . 1.995(10) yes
N15 . Cu12 . 2.002(9) yes
N16 . Cu12 . 1.988(11) yes
N17 . Cu11 . 1.994(8) yes
N18 . Cu11 . 1.978(11) yes
O17 . Gd3 2_756 2.308(7) yes
O17 . Cu10 2_756 1.917(7) yes
O17 . Gd3 . 2.268(6) yes
O17 . Cu9 . 1.847(7) yes
O18 . Gd3 2_756 2.395(8) yes
O18 . Cu10 . 2.141(6) yes
O18 . Cu12 . 2.869(8) yes
O19 . Gd3 2_756 2.328(7) yes
O19 . Cu9 . 2.120(8) yes
O20 . Gd3 . 2.379(7) yes
O20 . Cu10 . 2.147(7) yes
O20 . Cu11 . 2.867(8) yes
O21 . Gd3 . 2.325(8) yes
O21 . Cu9 . 2.124(7) yes
O22 . Cu10 . 2.806(8) yes
O22 . Cu12 . 2.005(6) yes
O22 . Cu11 . 1.998(8) yes
O23 . Cu12 . 2.005(8) yes
O23 . Cu11 . 2.007(7) yes
O24 . Cu11 . 2.520(8) yes
O24 . H242 . 0.837 no
O24 . H241 . 0.821 no
Gd3 . Gd3 2_756 3.7527(9) yes
Gd3 . Cu10 2_756 3.4079(13) yes
Gd3 . Cu12 2_756 4.1888(16) yes
Gd3 . Cu9 . 3.3481(14) yes
Gd3 . Cl8 . 2.658(3) yes
Cl1 . Cu1 . 2.474(3) yes
Cl1 . Cu2 . 2.501(3) yes
Cl2 . Cu3 . 2.454(3) yes
Cl2 . Cu4 . 2.522(3) yes
Cl3 . Gd2 . 2.671(3) yes
Cl4 . Gd1 . 2.641(3) yes
Cl5 . Cu5 . 2.559(3) yes
Cl6 . Cu8 . 2.609(3) yes
N1 . Cu1 . 1.966(9) yes
N2 . Cu3 . 1.939(9) yes
N3 . Cu4 . 1.931(10) yes
N4 . Cu2 . 1.937(9) yes
N5 . Cu5 . 2.019(9) yes
N6 . Cu5 . 2.003(9) yes
N7 . Cu6 . 2.000(9) yes
N8 . Cu6 . 1.999(10) yes
N9 . Cu8 . 2.025(9) yes
N10 . Cu8 . 2.006(10) yes
N11 . Cu7 . 2.000(9) yes
N12 . Cu7 . 2.014(10) yes
O1 . Cu1 . 1.889(7) yes
O1 . Cu2 . 1.884(6) yes
O1 . Gd2 . 2.290(7) yes
O1 . Gd1 . 2.292(6) yes
O2 . Cu3 . 1.881(6) yes
O2 . Cu4 . 1.866(7) yes
O2 . Gd2 . 2.312(6) yes
O2 . Gd1 . 2.299(6) yes
O3 . Cu1 . 2.161(6) yes
O3 . Gd1 . 2.359(7) yes
O4 . Cu3 . 2.155(7) yes
O4 . Gd1 . 2.361(7) yes
O5 . Cu4 . 2.140(8) yes
O5 . Gd1 . 2.392(7) yes
O6 . Cu2 . 2.149(6) yes
O6 . Gd1 . 2.324(7) yes
O7 . Cu1 . 2.137(7) yes
O7 . Gd2 . 2.386(7) yes
O8 . Cu3 . 2.210(7) yes
O8 . Cu6 . 2.871(7) yes
O8 . Gd2 . 2.325(7) yes
O9 . Cu4 . 2.167(6) yes
O9 . Gd2 . 2.355(7) yes
O10 . Cu2 . 2.115(7) yes
O10 . Gd2 . 2.357(7) yes
O11 . Cu1 . 2.809(7) yes
O11 . Cu5 . 2.031(7) yes
O11 . Cu6 . 2.017(7) yes
O12 . Cu3 . 2.809(7) yes
O12 . Cu5 . 2.011(7) yes
O12 . Cu6 . 1.994(7) yes
O13 . Cu4 . 2.823(7) yes
O13 . Cu7 . 2.003(7) yes
O13 . Cu8 . 2.013(7) yes
O14 . Cu2 . 2.831(7) yes
O14 . Cu7 . 2.008(7) yes
O14 . Cu8 . 2.019(7) yes
O15 . Cu6 . 2.341(8) yes
O15 . H151 . 0.833 no
O15 . H152 . 0.821 no
O16 . Cu7 . 2.316(8) yes
O16 . H162 . 0.822 no
O16 . H161 . 0.834 no
Cu1 . Cu2 . 3.0401(17) yes
Cu1 . Cu6 . 3.8313(19) yes
Cu1 . Gd2 . 3.4558(14) yes
Cu1 . Gd1 . 3.4221(14) yes
Cu2 . Cu8 . 3.8833(19) yes
Cu2 . Gd2 . 3.3985(15) yes
Cu2 . Gd1 . 3.4268(13) yes
Cu3 . Cu4 . 3.0475(18) yes
Cu3 . Cu6 . 3.828(2) yes
Cu3 . Gd2 . 3.4569(13) yes
Cu3 . Gd1 . 3.4099(15) yes
Cu4 . Cu7 . 3.835(2) yes
Cu4 . Gd2 . 3.3793(15) yes
Cu4 . Gd1 . 3.4562(15) yes
Cu5 . Cu6 . 3.1600(18) yes
Cu7 . Cu8 . 3.1417(18) yes
Cu9 . Cu10 2_756 3.101(2) yes
Cu9 . Cl7 . 2.527(4) yes
Cu10 . Cl7 2_756 2.459(4) yes
Cu12 . Cu11 . 3.1922(18) yes
Cu12 . Cl9 . 2.641(5) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.040 -0.049 -0.045 4598 557 ' '
