#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:12:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179958 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/52/7025299.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_7025299
loop_
_publ_author_name
'Costes, Jean-Pierre'
'Vendier, Laure'
'Wernsdorfer, Wolfgang'
_publ_section_title
;
 Metalloligands for designing single-molecule and single-chain magnets
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4886
_journal_paper_doi               10.1039/b926739e
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C70 H110 Cu2 Gd2 N4 O14'
_chemical_formula_sum            'C70 H110 Cu2 Gd2 N4 O14'
_chemical_formula_weight         1673.2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.668(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7804(6)
_cell_length_b                   17.976(5)
_cell_length_c                   24.1499(7)
_cell_measurement_reflns_used    13138
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.2479
_cell_measurement_theta_min      2.5749
_cell_measurement_wavelength     0.71073
_cell_volume                     7531(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       ω-φ
_diffrn_orient_matrix_UB_11      -0.0006831893
_diffrn_orient_matrix_UB_12      0.0322267102
_diffrn_orient_matrix_UB_13      0.0168626809
_diffrn_orient_matrix_UB_21      0.01496018
_diffrn_orient_matrix_UB_22      -0.0210005977
_diffrn_orient_matrix_UB_23      0.0248380616
_diffrn_orient_matrix_UB_31      0.0380695821
_diffrn_orient_matrix_UB_32      0.0089204786
_diffrn_orient_matrix_UB_33      -0.0024125221
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58482
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.27 (release 29-05-2008 CrysAlis171 .NET)
(compiled May 29 2008,13:12:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         15389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.788
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0161P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                9060
_reflns_number_total             15389
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b926739e.txt
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7025299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.6737(2) 0.0409(2) 0.46679(17) 0.0253(10) Uani 1 1 d . . .
H1A H 1.6443 0.0226 0.4297 0.03 Uiso 1 1 calc R . .
H1B H 1.7228 0.0131 0.4769 0.03 Uiso 1 1 calc R . .
C2 C 1.6891(2) 0.1233(2) 0.46379(19) 0.0335(11) Uani 1 1 d . . .
H2A H 1.7281 0.1391 0.4976 0.04 Uiso 1 1 calc R . .
H2B H 1.709 0.1346 0.4295 0.04 Uiso 1 1 calc R . .
C3 C 1.6189(2) 0.2423(2) 0.47589(18) 0.0318(11) Uani 1 1 d . . .
H3A H 1.6276 0.2724 0.4435 0.038 Uiso 1 1 calc R . .
H3B H 1.6612 0.2526 0.5092 0.038 Uiso 1 1 calc R . .
C4 C 1.5424(3) 0.2619(2) 0.48911(18) 0.0289(11) Uani 1 1 d . . .
H4 H 1.5022 0.2604 0.4529 0.035 Uiso 1 1 calc R . .
C5 C 1.5423(2) 0.3391(2) 0.51446(18) 0.0340(11) Uani 1 1 d . . .
H5A H 1.4897 0.3501 0.5195 0.041 Uiso 1 1 calc R . .
H5B H 1.5771 0.3389 0.5526 0.041 Uiso 1 1 calc R . .
C6 C 1.5670(3) 0.4010(2) 0.4800(2) 0.0522(15) Uani 1 1 d . . .
H6A H 1.622 0.3958 0.4804 0.078 Uiso 1 1 calc R . .
H6B H 1.5579 0.4491 0.4965 0.078 Uiso 1 1 calc R . .
H6C H 1.5371 0.3982 0.4408 0.078 Uiso 1 1 calc R . .
C7 C 1.6149(2) -0.0377(2) 0.52340(16) 0.0182(9) Uani 1 1 d . . .
C8 C 1.5737(2) -0.0491(2) 0.57014(16) 0.0167(9) Uani 1 1 d . . .
C9 C 1.5830(2) -0.1191(2) 0.59627(17) 0.0234(10) Uani 1 1 d . . .
H9 H 1.6117 -0.1561 0.5818 0.028 Uiso 1 1 calc R . .
C10 C 1.5523(2) -0.1359(2) 0.64178(18) 0.0301(11) Uani 1 1 d . . .
H10 H 1.56 -0.1837 0.659 0.036 Uiso 1 1 calc R . .
C11 C 1.5100(2) -0.0825(2) 0.66246(17) 0.0271(11) Uani 1 1 d . . .
H11 H 1.4886 -0.0934 0.6943 0.032 Uiso 1 1 calc R . .
C12 C 1.4987(2) -0.0145(2) 0.63778(15) 0.0207(10) Uani 1 1 d . . .
H12 H 1.4688 0.0211 0.6525 0.025 Uiso 1 1 calc R . .
C13 C 1.5299(2) 0.0049(2) 0.59129(16) 0.0186(9) Uani 1 1 d . . .
C14 C 1.3506(2) 0.1171(2) 0.67550(18) 0.0235(10) Uani 1 1 d . A .
C15 C 1.4136(2) 0.1346(2) 0.71753(18) 0.0266(10) Uani 1 1 d . . .
H15 H 1.4089 0.1283 0.7557 0.032 Uiso 1 1 calc R . .
C16 C 1.4830(2) 0.1607(2) 0.70904(17) 0.0222(10) Uani 1 1 d . A .
C17 C 1.2772(2) 0.0860(3) 0.68961(18) 0.0325(11) Uani 1 1 d . . .
C18A C 1.2833(5) 0.0694(4) 0.7529(3) 0.0390(12) Uani 0.73 1 d P A 1
H18A H 1.2937 0.1156 0.7748 0.058 Uiso 0.73 1 calc PR A 1
H18B H 1.3253 0.034 0.7662 0.058 Uiso 0.73 1 calc PR A 1
H18C H 1.2347 0.0479 0.7582 0.058 Uiso 0.73 1 calc PR A 1
C19A C 1.2605(6) 0.0116(7) 0.6585(3) 0.0390(12) Uani 0.73 1 d P A 1
H19A H 1.217 -0.0129 0.6699 0.058 Uiso 0.73 1 calc PR A 1
H19B H 1.3062 -0.0203 0.6681 0.058 Uiso 0.73 1 calc PR A 1
H19C H 1.2476 0.0204 0.6174 0.058 Uiso 0.73 1 calc PR A 1
C20A C 1.2101(6) 0.1344(7) 0.6674(4) 0.0390(12) Uani 0.73 1 d P A 1
H20A H 1.2176 0.1827 0.6867 0.058 Uiso 0.73 1 calc PR A 1
H20B H 1.1632 0.1109 0.6743 0.058 Uiso 0.73 1 calc PR A 1
H20C H 1.2049 0.1417 0.6265 0.058 Uiso 0.73 1 calc PR A 1
C18B C 1.2764(13) 0.1013(10) 0.7510(10) 0.0390(12) Uani 0.27 1 d P A 2
H18D H 1.2791 0.155 0.7578 0.058 Uiso 0.27 1 calc PR A 2
H18E H 1.3209 0.077 0.7755 0.058 Uiso 0.27 1 calc PR A 2
H18F H 1.2287 0.0816 0.7594 0.058 Uiso 0.27 1 calc PR A 2
C19B C 1.2709(17) 0.0046(19) 0.6736(10) 0.0390(12) Uani 0.27 1 d P A 2
H19D H 1.2234 -0.016 0.6817 0.058 Uiso 0.27 1 calc PR A 2
H19E H 1.3154 -0.0223 0.6958 0.058 Uiso 0.27 1 calc PR A 2
H19F H 1.2698 -0.0007 0.6331 0.058 Uiso 0.27 1 calc PR A 2
C20B C 1.2156(16) 0.1447(19) 0.6551(11) 0.0390(12) Uani 0.27 1 d P A 2
H20D H 1.1659 0.138 0.6657 0.058 Uiso 0.27 1 calc PR A 2
H20E H 1.2092 0.1361 0.6143 0.058 Uiso 0.27 1 calc PR A 2
H20F H 1.2342 0.1954 0.6643 0.058 Uiso 0.27 1 calc PR A 2
C21 C 1.5504(2) 0.1777(2) 0.75917(16) 0.0264(10) Uani 1 1 d . . .
C22 C 1.6194(2) 0.1337(2) 0.74993(19) 0.0405(13) Uani 1 1 d . . .
H22A H 1.6296 0.1462 0.7128 0.061 Uiso 1 1 calc R . .
H22B H 1.6085 0.0804 0.7513 0.061 Uiso 1 1 calc R . .
H22C H 1.6646 0.1461 0.7797 0.061 Uiso 1 1 calc R . .
C23 C 1.5671(3) 0.2605(2) 0.75807(19) 0.0442(13) Uani 1 1 d . . .
H23A H 1.6123 0.2725 0.788 0.066 Uiso 1 1 calc R . .
H23B H 1.5225 0.2886 0.7644 0.066 Uiso 1 1 calc R . .
H23C H 1.5773 0.274 0.7211 0.066 Uiso 1 1 calc R . .
C24 C 1.5344(3) 0.1583(3) 0.81695(17) 0.0432(13) Uani 1 1 d . . .
H24A H 1.5232 0.105 0.8183 0.065 Uiso 1 1 calc R . .
H24B H 1.49 0.1869 0.823 0.065 Uiso 1 1 calc R . .
H24C H 1.5797 0.1704 0.8468 0.065 Uiso 1 1 calc R . .
C25 C 1.3279(2) 0.3194(2) 0.49458(17) 0.0263(10) Uani 1 1 d . A .
C26 C 1.3340(2) 0.3665(2) 0.54074(18) 0.0317(11) Uani 1 1 d . . .
H26 H 1.3102 0.414 0.5345 0.038 Uiso 1 1 calc R . .
C27 C 1.3725(2) 0.3490(2) 0.59522(17) 0.0254(10) Uani 1 1 d . A .
C28 C 1.2903(3) 0.3495(2) 0.43523(18) 0.0351(12) Uani 1 1 d . . .
C29A C 1.3513(6) 0.4058(6) 0.4177(4) 0.0375(17) Uani 0.53 1 d P B 1
H29A H 1.3314 0.4236 0.3789 0.056 Uiso 0.53 1 calc PR B 1
H29B H 1.4004 0.3799 0.4197 0.056 Uiso 0.53 1 calc PR B 1
H29C H 1.3595 0.4482 0.4439 0.056 Uiso 0.53 1 calc PR B 1
C30A C 1.2914(14) 0.2913(13) 0.3915(12) 0.0375(17) Uani 0.53 1 d P B 1
H30A H 1.2707 0.2448 0.4031 0.056 Uiso 0.53 1 calc PR B 1
H30B H 1.3445 0.2834 0.3876 0.056 Uiso 0.53 1 calc PR B 1
H30C H 1.2597 0.3076 0.355 0.056 Uiso 0.53 1 calc PR B 1
C31A C 1.2179(7) 0.3856(6) 0.4295(5) 0.0375(17) Uani 0.53 1 d P B 1
H31A H 1.224 0.43 0.4536 0.056 Uiso 0.53 1 calc PR B 1
H31B H 1.1811 0.3516 0.441 0.056 Uiso 0.53 1 calc PR B 1
H31C H 1.1986 0.4003 0.3898 0.056 Uiso 0.53 1 calc PR B 1
C29B C 1.3251(7) 0.4210(6) 0.4250(5) 0.0375(17) Uani 0.47 1 d P B 2
H29D H 1.3044 0.4368 0.3858 0.056 Uiso 0.47 1 calc PR B 2
H29E H 1.3811 0.4153 0.4312 0.056 Uiso 0.47 1 calc PR B 2
H29F H 1.313 0.4586 0.4511 0.056 Uiso 0.47 1 calc PR B 2
C30B C 1.2784(16) 0.2869(14) 0.3903(13) 0.0375(17) Uani 0.47 1 d P B 2
H30D H 1.2455 0.2481 0.4009 0.056 Uiso 0.47 1 calc PR B 2
H30E H 1.3285 0.2655 0.3884 0.056 Uiso 0.47 1 calc PR B 2
H30F H 1.2538 0.3074 0.3532 0.056 Uiso 0.47 1 calc PR B 2
C31B C 1.2007(9) 0.3698(7) 0.4411(5) 0.0375(17) Uani 0.47 1 d P B 2
H31D H 1.2026 0.4064 0.4714 0.056 Uiso 0.47 1 calc PR B 2
H31E H 1.1753 0.3244 0.4501 0.056 Uiso 0.47 1 calc PR B 2
H31F H 1.1718 0.3904 0.4051 0.056 Uiso 0.47 1 calc PR B 2
C32 C 1.3807(3) 0.4038(2) 0.64429(18) 0.0309(11) Uani 1 1 d . . .
C33 C 1.4648(3) 0.4265(2) 0.6607(2) 0.0461(14) Uani 1 1 d . . .
H33A H 1.4732 0.4579 0.6946 0.069 Uiso 1 1 calc R . .
H33B H 1.4785 0.4542 0.6294 0.069 Uiso 1 1 calc R . .
H33C H 1.497 0.3819 0.6686 0.069 Uiso 1 1 calc R . .
C34 C 1.3309(3) 0.4727(2) 0.62980(19) 0.0486(14) Uani 1 1 d . . .
H34A H 1.2765 0.4581 0.6191 0.073 Uiso 1 1 calc R . .
H34B H 1.3452 0.4989 0.598 0.073 Uiso 1 1 calc R . .
H34C H 1.3388 0.5057 0.6629 0.073 Uiso 1 1 calc R . .
C35 C 1.3583(3) 0.3638(2) 0.69403(18) 0.0432(13) Uani 1 1 d . . .
H35A H 1.3665 0.3971 0.7269 0.065 Uiso 1 1 calc R . .
H35B H 1.3902 0.3192 0.7036 0.065 Uiso 1 1 calc R . .
H35C H 1.3039 0.3494 0.6835 0.065 Uiso 1 1 calc R . .
C40 C 1.9038(2) -0.1543(2) 0.50459(17) 0.0291(11) Uani 1 1 d . . .
H40A H 1.9573 -0.1672 0.5238 0.035 Uiso 1 1 calc R . .
H40B H 1.8863 -0.1898 0.4731 0.035 Uiso 1 1 calc R . .
C41 C 1.8518(3) -0.1580(2) 0.54583(18) 0.0345(11) Uani 1 1 d . . .
H41A H 1.7972 -0.1576 0.5252 0.041 Uiso 1 1 calc R . .
H41B H 1.8615 -0.2044 0.5683 0.041 Uiso 1 1 calc R . .
C42 C 1.8122(2) -0.0697(2) 0.61528(18) 0.0288(11) Uani 1 1 d . . .
H42A H 1.8154 -0.1021 0.6489 0.035 Uiso 1 1 calc R . .
H42B H 1.7594 -0.0736 0.5914 0.035 Uiso 1 1 calc R . .
C43 C 1.8291(2) 0.0103(2) 0.63402(17) 0.0270(10) Uani 1 1 d . . .
H43 H 1.8763 0.0108 0.6654 0.032 Uiso 1 1 calc R . .
C44 C 1.7651(3) 0.0440(2) 0.65557(19) 0.0351(12) Uani 1 1 d . . .
H44A H 1.7191 0.0469 0.624 0.042 Uiso 1 1 calc R . .
H44B H 1.7796 0.0955 0.668 0.042 Uiso 1 1 calc R . .
C45 C 1.7435(3) 0.0022(3) 0.7046(2) 0.0562(16) Uani 1 1 d . . .
H45A H 1.7275 -0.0485 0.6925 0.084 Uiso 1 1 calc R . .
H45B H 1.7009 0.0279 0.7163 0.084 Uiso 1 1 calc R . .
H45C H 1.7881 0.0002 0.7367 0.084 Uiso 1 1 calc R . .
C46 C 1.9047(2) 0.0755(2) 0.44117(17) 0.0218(10) Uani 1 1 d . . .
C47 C 1.8962(2) 0.1405(2) 0.40941(17) 0.0290(11) Uani 1 1 d . . .
H47 H 1.8769 0.1837 0.4243 0.035 Uiso 1 1 calc R . .
C48 C 1.9148(2) 0.1446(2) 0.35726(18) 0.0335(11) Uani 1 1 d . . .
H48 H 1.9074 0.1897 0.3363 0.04 Uiso 1 1 calc R . .
C49 C 1.9443(2) 0.0830(2) 0.33541(18) 0.0336(12) Uani 1 1 d . . .
H49 H 1.9587 0.0857 0.2998 0.04 Uiso 1 1 calc R . .
C50 C 1.9526(2) 0.0181(2) 0.36561(17) 0.0252(10) Uani 1 1 d . . .
H50 H 1.9727 -0.0242 0.3503 0.03 Uiso 1 1 calc R . .
C51 C 1.9323(2) 0.0118(2) 0.41855(16) 0.0201(10) Uani 1 1 d . . .
C52 C 1.7971(2) 0.2954(2) 0.60089(18) 0.0275(11) Uani 1 1 d . C .
C53 C 1.8099(2) 0.3397(2) 0.55635(18) 0.0320(11) Uani 1 1 d . . .
H53 H 1.7974 0.3911 0.5569 0.038 Uiso 1 1 calc R . .
C74 C 2.0624(2) 0.0639(2) 0.55722(17) 0.0224(10) Uani 1 1 d . . .
C54 C 1.8391(2) 0.3144(2) 0.51201(18) 0.0287(11) Uani 1 1 d . C .
C55 C 1.7691(3) 0.3303(3) 0.65049(18) 0.0365(11) Uani 1 1 d . . .
C56A C 1.7083(4) 0.2771(4) 0.6648(3) 0.0553(12) Uani 0.74 1 d P C 1
H56A H 1.6891 0.2971 0.6968 0.083 Uiso 0.74 1 calc PR C 1
H56B H 1.7316 0.2282 0.675 0.083 Uiso 0.74 1 calc PR C 1
H56C H 1.6654 0.2721 0.6317 0.083 Uiso 0.74 1 calc PR C 1
C57A C 1.7320(4) 0.4061(4) 0.6361(3) 0.0553(12) Uani 0.74 1 d P C 1
H57A H 1.6924 0.4026 0.6009 0.083 Uiso 0.74 1 calc PR C 1
H57B H 1.7713 0.4421 0.6312 0.083 Uiso 0.74 1 calc PR C 1
H57C H 1.7082 0.4225 0.667 0.083 Uiso 0.74 1 calc PR C 1
C58A C 1.8365(4) 0.3343(4) 0.6978(3) 0.0553(12) Uani 0.74 1 d P C 1
H58A H 1.8747 0.3683 0.6879 0.083 Uiso 0.74 1 calc PR C 1
H58B H 1.8593 0.2846 0.7053 0.083 Uiso 0.74 1 calc PR C 1
H58C H 1.8208 0.3526 0.7317 0.083 Uiso 0.74 1 calc PR C 1
C56B C 1.7764(13) 0.2787(11) 0.7038(8) 0.0553(12) Uani 0.26 1 d P C 2
H56D H 1.7575 0.3053 0.7335 0.083 Uiso 0.26 1 calc PR C 2
H56E H 1.8306 0.2652 0.7181 0.083 Uiso 0.26 1 calc PR C 2
H56F H 1.7458 0.2336 0.6932 0.083 Uiso 0.26 1 calc PR C 2
C57B C 1.6977(12) 0.3683(12) 0.6394(9) 0.0553(12) Uani 0.26 1 d P C 2
H57D H 1.6925 0.396 0.6732 0.083 Uiso 0.26 1 calc PR C 2
H57E H 1.6556 0.3322 0.6295 0.083 Uiso 0.26 1 calc PR C 2
H57F H 1.6956 0.4029 0.6077 0.083 Uiso 0.26 1 calc PR C 2
C58B C 1.8334(12) 0.3950(11) 0.6820(8) 0.0553(12) Uani 0.26 1 d P C 2
H58D H 1.8304 0.4385 0.6572 0.083 Uiso 0.26 1 calc PR C 2
H58E H 1.8856 0.3741 0.6888 0.083 Uiso 0.26 1 calc PR C 2
H58F H 1.8217 0.4099 0.7182 0.083 Uiso 0.26 1 calc PR C 2
C59 C 1.8493(3) 0.3665(2) 0.46374(18) 0.0327(11) Uani 1 1 d . . .
C60 C 1.7902(3) 0.3444(3) 0.41046(18) 0.0467(13) Uani 1 1 d . . .
H60A H 1.7966 0.2917 0.4022 0.07 Uiso 1 1 calc R . .
H60B H 1.7979 0.3746 0.3784 0.07 Uiso 1 1 calc R . .
H60C H 1.7381 0.3528 0.4165 0.07 Uiso 1 1 calc R . .
C61 C 1.9302(3) 0.3566(3) 0.45441(19) 0.0468(14) Uani 1 1 d . . .
H61A H 1.9677 0.368 0.4896 0.07 Uiso 1 1 calc R . .
H61B H 1.9381 0.3902 0.4243 0.07 Uiso 1 1 calc R . .
H61C H 1.9372 0.305 0.4433 0.07 Uiso 1 1 calc R . .
C62 C 1.8377(3) 0.4481(2) 0.4759(2) 0.0532(15) Uani 1 1 d . . .
H62A H 1.7848 0.4559 0.4802 0.08 Uiso 1 1 calc R . .
H62B H 1.847 0.4784 0.4443 0.08 Uiso 1 1 calc R . .
H62C H 1.8739 0.4626 0.5109 0.08 Uiso 1 1 calc R . .
C63 C 2.0271(2) 0.2823(2) 0.6519(2) 0.0295(11) Uani 1 1 d . C .
C64 C 2.0333(2) 0.2474(2) 0.70385(19) 0.0346(12) Uani 1 1 d . . .
H64 H 2.0671 0.2687 0.7359 0.042 Uiso 1 1 calc R . .
C65 C 1.9935(2) 0.1837(2) 0.71228(17) 0.0273(10) Uani 1 1 d . C .
C66 C 2.0748(3) 0.3515(2) 0.6452(2) 0.0412(13) Uani 1 1 d . . .
C67A C 2.1220(13) 0.3403(9) 0.6033(9) 0.0480(15) Uani 0.56 1 d P D 1
H67A H 2.0887 0.327 0.5667 0.072 Uiso 0.56 1 calc PR D 1
H67B H 2.159 0.3 0.6159 0.072 Uiso 0.56 1 calc PR D 1
H67C H 2.1499 0.3862 0.5992 0.072 Uiso 0.56 1 calc PR D 1
C68A C 2.1238(5) 0.3822(4) 0.6981(4) 0.0480(15) Uani 0.56 1 d P D 1
H68A H 2.1537 0.4244 0.6887 0.072 Uiso 0.56 1 calc PR D 1
H68B H 2.1591 0.3436 0.7171 0.072 Uiso 0.56 1 calc PR D 1
H68C H 2.091 0.399 0.7234 0.072 Uiso 0.56 1 calc PR D 1
C69A C 2.0121(8) 0.4131(8) 0.6192(6) 0.0480(15) Uani 0.56 1 d P D 1
H69A H 1.9832 0.4274 0.6478 0.072 Uiso 0.56 1 calc PR D 1
H69B H 1.9765 0.3927 0.5858 0.072 Uiso 0.56 1 calc PR D 1
H69C H 2.0381 0.4569 0.6081 0.072 Uiso 0.56 1 calc PR D 1
C67B C 2.1169(18) 0.3295(12) 0.5960(13) 0.0480(15) Uani 0.44 1 d P D 2
H67D H 2.0807 0.3156 0.5634 0.072 Uiso 0.44 1 d P E 2
H67E H 2.1525 0.2895 0.6093 0.072 Uiso 0.44 1 d P F 2
H67F H 2.1465 0.3723 0.5883 0.072 Uiso 0.44 1 d P G 2
C68B C 2.1436(3) 0.3607(6) 0.7011(4) 0.048 Uani 0.44 1 d P D 2
H68D H 2.1809 0.3974 0.6936 0.072 Uiso 0.44 1 calc PR D 2
H68E H 2.1695 0.3127 0.7105 0.072 Uiso 0.44 1 calc PR D 2
H68F H 2.1221 0.3775 0.733 0.072 Uiso 0.44 1 calc PR D 2
C69B C 2.0301(10) 0.4175(9) 0.6360(7) 0.0480(15) Uani 0.44 1 d P D 2
H69D H 2.006 0.4259 0.6683 0.072 Uiso 0.44 1 calc PR D 2
H69E H 1.99 0.4123 0.6012 0.072 Uiso 0.44 1 calc PR D 2
H69F H 2.0634 0.4597 0.6322 0.072 Uiso 0.44 1 calc PR D 2
C70 C 2.0028(2) 0.1508(2) 0.77217(17) 0.0321(11) Uani 1 1 d . . .
C71A C 2.0347(5) 0.0731(9) 0.7710(5) 0.0397(16) Uani 0.6 1 d P H 1
H71A H 2.0829 0.0749 0.7576 0.06 Uiso 0.6 1 calc PR H 1
H71B H 1.9972 0.0419 0.7454 0.06 Uiso 0.6 1 calc PR H 1
H71C H 2.0449 0.0519 0.8094 0.06 Uiso 0.6 1 calc PR H 1
C72A C 1.9218(10) 0.1468(6) 0.7829(6) 0.0397(16) Uani 0.6 1 d P H 1
H72A H 1.9238 0.1261 0.8207 0.06 Uiso 0.6 1 calc PR H 1
H72B H 1.8897 0.1149 0.7542 0.06 Uiso 0.6 1 calc PR H 1
H72C H 1.8996 0.1969 0.7806 0.06 Uiso 0.6 1 calc PR H 1
C73A C 2.0463(13) 0.1934(7) 0.8212(6) 0.0397(16) Uani 0.6 1 d P H 1
H73A H 2.0454 0.1665 0.8563 0.06 Uiso 0.6 1 calc PR H 1
H73B H 2.0225 0.2424 0.8222 0.06 Uiso 0.6 1 calc PR H 1
H73C H 2.0997 0.1996 0.8175 0.06 Uiso 0.6 1 calc PR H 1
C71B C 2.0589(8) 0.0841(15) 0.7764(8) 0.0397(16) Uani 0.4 1 d P H 2
H71D H 2.1085 0.1014 0.77 0.06 Uiso 0.4 1 calc PR H 2
H71E H 2.0371 0.0469 0.7476 0.06 Uiso 0.4 1 calc PR H 2
H71F H 2.0664 0.0617 0.8142 0.06 Uiso 0.4 1 calc PR H 2
C72B C 1.9263(16) 0.1231(10) 0.7840(9) 0.0397(16) Uani 0.4 1 d P H 2
H72D H 1.9367 0.091 0.8176 0.06 Uiso 0.4 1 calc PR H 2
H72E H 1.8982 0.0949 0.7513 0.06 Uiso 0.4 1 calc PR H 2
H72F H 1.8952 0.1658 0.7908 0.06 Uiso 0.4 1 calc PR H 2
C73B C 2.0485(19) 0.2116(11) 0.8162(10) 0.0397(16) Uani 0.4 1 d P H 2
H73D H 2.0473 0.1969 0.8551 0.06 Uiso 0.4 1 calc PR H 2
H73E H 2.0239 0.2604 0.808 0.06 Uiso 0.4 1 calc PR H 2
H73F H 2.1022 0.2146 0.8123 0.06 Uiso 0.4 1 calc PR H 2
N1 N 1.62938(17) 0.03082(17) 0.51006(13) 0.0193(8) Uani 1 1 d . A .
N2 N 1.61701(18) 0.16227(18) 0.46158(13) 0.0255(8) Uani 1 1 d . A .
H2 H 1.585 0.1553 0.426 0.031 Uiso 1 1 calc R . .
N3 N 1.90070(19) -0.07861(17) 0.48290(14) 0.0231(8) Uani 1 1 d . . .
N4 N 1.8680(2) -0.09339(18) 0.58327(14) 0.0316(9) Uani 1 1 d . C .
H4B H 1.9155 -0.1 0.6081 0.038 Uiso 1 1 calc R . .
O1 O 1.51498(15) 0.07252(13) 0.56891(11) 0.0218(7) Uani 1 1 d . A .
O2 O 1.52321(15) 0.20819(13) 0.52641(11) 0.0240(7) Uani 1 1 d . A .
O3 O 1.63880(15) -0.09421(14) 0.50126(11) 0.0224(7) Uani 1 1 d . . .
O4 O 1.34839(15) 0.12342(15) 0.62288(11) 0.0261(7) Uani 1 1 d . . .
O5 O 1.49730(14) 0.17162(14) 0.66071(11) 0.0238(6) Uani 1 1 d . . .
O6 O 1.35211(16) 0.25361(15) 0.49761(11) 0.0286(7) Uani 1 1 d . . .
O7 O 1.40581(17) 0.28733(15) 0.60794(11) 0.0342(8) Uani 1 1 d . . .
O8 O 1.88586(15) 0.07856(13) 0.49164(11) 0.0229(7) Uani 1 1 d . C .
O9 O 1.84477(15) 0.05212(13) 0.58845(11) 0.0222(7) Uani 1 1 d . C .
O10 O 2.02427(15) 0.11321(15) 0.57683(11) 0.0285(7) Uani 1 1 d . . .
O11 O 1.81017(16) 0.22679(15) 0.60476(12) 0.0307(7) Uani 1 1 d . . .
O12 O 1.85920(16) 0.24744(15) 0.50664(11) 0.0278(7) Uani 1 1 d . . .
O13 O 1.98191(16) 0.26243(14) 0.60676(12) 0.0281(7) Uani 1 1 d . . .
O14 O 1.94922(15) 0.14819(14) 0.67368(11) 0.0274(7) Uani 1 1 d . . .
Cu1 Cu 1.57027(3) 0.11456(3) 0.51874(2) 0.02213(12) Uani 1 1 d . . .
Cu2 Cu 1.87495(3) -0.00847(3) 0.53303(2) 0.02425(13) Uani 1 1 d . . .
Gd1 Gd 1.424290(12) 0.175783(11) 0.568218(8) 0.01991(6) Uani 1 1 d . . .
Gd2 Gd 1.906578(12) 0.161075(11) 0.576467(8) 0.01982(5) Uani 1 1 d . C .
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 0 '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 0.006 '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'
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
N1 C1 C2 106.9(3) . .
N1 C1 H1A 110.3 . .
C2 C1 H1A 110.3 . .
N1 C1 H1B 110.3 . .
C2 C1 H1B 110.3 . .
H1A C1 H1B 108.6 . .
N2 C2 C1 107.9(3) . .
N2 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
N2 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
N2 C3 C4 107.5(3) . .
N2 C3 H3A 110.2 . .
C4 C3 H3A 110.2 . .
N2 C3 H3B 110.2 . .
C4 C3 H3B 110.2 . .
H3A C3 H3B 108.5 . .
O2 C4 C3 109.4(3) . .
O2 C4 C5 110.3(3) . .
C3 C4 C5 112.3(3) . .
O2 C4 H4 108.3 . .
C3 C4 H4 108.3 . .
C5 C4 H4 108.3 . .
C6 C5 C4 115.2(4) . .
C6 C5 H5A 108.5 . .
C4 C5 H5A 108.5 . .
C6 C5 H5B 108.5 . .
C4 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O3 C7 N1 123.2(4) . .
O3 C7 C8 118.5(3) . .
N1 C7 C8 118.1(3) . .
C9 C8 C13 118.4(3) . .
C9 C8 C7 115.8(3) . .
C13 C8 C7 125.7(3) . .
C10 C9 C8 122.2(4) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C9 C10 C11 118.9(4) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 120.6(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 122.0(4) . .
C11 C12 H12 119 . .
C13 C12 H12 119 . .
O1 C13 C12 118.2(3) . .
O1 C13 C8 123.9(3) . .
C12 C13 C8 117.9(3) . .
O4 C14 C15 124.2(4) . .
O4 C14 C17 114.6(4) . .
C15 C14 C17 121.2(4) . .
C14 C15 C16 125.5(4) . .
C14 C15 H15 117.3 . .
C16 C15 H15 117.3 . .
O5 C16 C15 124.0(4) . .
O5 C16 C21 114.7(3) . .
C15 C16 C21 121.4(4) . .
C20A C17 C18B 94.0(9) . .
C20A C17 C19B 117.9(12) . .
C18B C17 C19B 114.2(11) . .
C20A C17 C14 111.5(5) . .
C18B C17 C14 110.2(9) . .
C19B C17 C14 108.4(12) . .
C20A C17 C19A 106.4(6) . .
C18B C17 C19A 126.7(9) . .
C14 C17 C19A 107.0(5) . .
C20A C17 C18A 110.5(5) . .
C19B C17 C18A 92.9(9) . .
C14 C17 C18A 114.6(4) . .
C19A C17 C18A 106.4(5) . .
C18B C17 C20B 103.7(13) . .
C19B C17 C20B 119.8(15) . .
C14 C17 C20B 99.4(9) . .
C19A C17 C20B 106.3(13) . .
C18A C17 C20B 122.2(10) . .
C17 C18A H18A 109.5 . .
C17 C18A H18B 109.5 . .
C17 C18A H18C 109.5 . .
C17 C19A H19A 109.5 . .
C17 C19A H19B 109.5 . .
C17 C19A H19C 109.5 . .
C17 C20A H20A 109.5 . .
C17 C20A H20B 109.5 . .
C17 C20A H20C 109.5 . .
C17 C18B H18D 109.5 . .
C17 C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C17 C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C17 C19B H19D 109.5 . .
C17 C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
C17 C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C17 C20B H20D 109.5 . .
C17 C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C17 C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
C22 C21 C23 109.9(4) . .
C22 C21 C24 109.6(4) . .
C23 C21 C24 108.5(4) . .
C22 C21 C16 107.3(3) . .
C23 C21 C16 107.6(3) . .
C24 C21 C16 113.9(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O6 C25 C26 124.3(4) . .
O6 C25 C28 117.2(4) . .
C26 C25 C28 118.5(4) . .
C27 C26 C25 124.3(4) . .
C27 C26 H26 117.8 . .
C25 C26 H26 117.8 . .
O7 C27 C26 122.7(4) . .
O7 C27 C32 114.8(4) . .
C26 C27 C32 122.5(4) . .
C31A C28 C29B 89.4(6) . .
C31A C28 C30A 113.8(11) . .
C29B C28 C30A 115.0(10) . .
C31A C28 C25 116.8(5) . .
C29B C28 C25 110.5(6) . .
C30A C28 C25 110.1(10) . .
C31A C28 C30B 106.4(12) . .
C29B C28 C30B 121.1(14) . .
C25 C28 C30B 111.3(10) . .
C31A C28 C29A 109.6(5) . .
C30A C28 C29A 98.1(11) . .
C25 C28 C29A 106.6(5) . .
C30B C28 C29A 105.7(13) . .
C29B C28 C31B 105.5(6) . .
C30A C28 C31B 112.0(11) . .
C25 C28 C31B 103.0(5) . .
C30B C28 C31B 103.4(12) . .
C29A C28 C31B 126.6(6) . .
C28 C29A H29A 109.5 . .
C28 C29A H29B 109.5 . .
C28 C29A H29C 109.5 . .
C28 C30A H30A 109.5 . .
C28 C30A H30B 109.5 . .
C28 C30A H30C 109.5 . .
C28 C31A H31A 109.5 . .
C28 C31A H31B 109.5 . .
C28 C31A H31C 109.5 . .
C28 C29B H29D 109.5 . .
C28 C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
C28 C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C28 C30B H30D 109.5 . .
C28 C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
C28 C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C28 C31B H31D 109.5 . .
C28 C31B H31E 109.5 . .
H31D C31B H31E 109.5 . .
C28 C31B H31F 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C33 C32 C34 109.5(4) . .
C33 C32 C27 107.3(4) . .
C34 C32 C27 113.4(4) . .
C33 C32 C35 109.5(4) . .
C34 C32 C35 109.1(4) . .
C27 C32 C35 108.1(3) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N3 C40 C41 107.5(3) . .
N3 C40 H40A 110.2 . .
C41 C40 H40A 110.2 . .
N3 C40 H40B 110.2 . .
C41 C40 H40B 110.2 . .
H40A C40 H40B 108.5 . .
N4 C41 C40 108.0(3) . .
N4 C41 H41A 110.1 . .
C40 C41 H41A 110.1 . .
N4 C41 H41B 110.1 . .
C40 C41 H41B 110.1 . .
H41A C41 H41B 108.4 . .
N4 C42 C43 108.8(3) . .
N4 C42 H42A 109.9 . .
C43 C42 H42A 109.9 . .
N4 C42 H42B 109.9 . .
C43 C42 H42B 109.9 . .
H42A C42 H42B 108.3 . .
O9 C43 C44 110.8(3) . .
O9 C43 C42 109.4(3) . .
C44 C43 C42 112.0(3) . .
O9 C43 H43 108.2 . .
C44 C43 H43 108.2 . .
C42 C43 H43 108.2 . .
C43 C44 C45 114.6(4) . .
C43 C44 H44A 108.6 . .
C45 C44 H44A 108.6 . .
C43 C44 H44B 108.6 . .
C45 C44 H44B 108.6 . .
H44A C44 H44B 107.6 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O8 C46 C47 116.9(4) . .
O8 C46 C51 124.7(4) . .
C47 C46 C51 118.5(4) . .
C48 C47 C46 122.2(4) . .
C48 C47 H47 118.9 . .
C46 C47 H47 118.9 . .
C47 C48 C49 119.8(4) . .
C47 C48 H48 120.1 . .
C49 C48 H48 120.1 . .
C50 C49 C48 119.1(4) . .
C50 C49 H49 120.4 . .
C48 C49 H49 120.4 . .
C49 C50 C51 122.3(4) . .
C49 C50 H50 118.8 . .
C51 C50 H50 118.8 . .
C46 C51 C50 118.0(4) . .
C46 C51 C74 126.5(4) . 3_956
C50 C51 C74 115.3(4) . 3_956
O11 C52 C53 124.0(4) . .
O11 C52 C55 115.6(4) . .
C53 C52 C55 120.3(4) . .
C54 C53 C52 124.6(4) . .
C54 C53 H53 117.7 . .
C52 C53 H53 117.7 . .
O10 C74 N3 122.1(4) . 3_956
O10 C74 C51 119.2(4) . 3_956
N3 C74 C51 118.7(4) 3_956 3_956
O12 C54 C53 124.0(4) . .
O12 C54 C59 114.7(4) . .
C53 C54 C59 121.3(4) . .
C57B C55 C58A 132.2(10) . .
C58A C55 C57A 112.0(5) . .
C57B C55 C52 118.8(9) . .
C58A C55 C52 106.2(4) . .
C57A C55 C52 112.9(4) . .
C57B C55 C56A 72.3(9) . .
C58A C55 C56A 110.5(5) . .
C57A C55 C56A 108.4(5) . .
C52 C55 C56A 106.7(4) . .
C57B C55 C56B 110.5(11) . .
C58A C55 C56B 58.8(8) . .
C57A C55 C56B 132.1(8) . .
C52 C55 C56B 114.7(7) . .
C56A C55 C56B 52.0(8) . .
C57B C55 C58B 104.1(12) . .
C57A C55 C58B 72.7(8) . .
C52 C55 C58B 109.3(7) . .
C56A C55 C58B 140.0(7) . .
C56B C55 C58B 96.4(11) . .
C55 C56A H56A 109.5 . .
C55 C56A H56B 109.5 . .
C55 C56A H56C 109.5 . .
C55 C57A H57A 109.5 . .
C55 C57A H57B 109.5 . .
C55 C57A H57C 109.5 . .
C55 C58A H58A 109.5 . .
C55 C58A H58B 109.5 . .
C55 C58A H58C 109.5 . .
C55 C56B H56D 109.5 . .
C55 C56B H56E 109.5 . .
H56D C56B H56E 109.5 . .
C55 C56B H56F 109.5 . .
H56D C56B H56F 109.5 . .
H56E C56B H56F 109.5 . .
C55 C57B H57D 109.5 . .
C55 C57B H57E 109.5 . .
H57D C57B H57E 109.5 . .
C55 C57B H57F 109.5 . .
H57D C57B H57F 109.5 . .
H57E C57B H57F 109.5 . .
C55 C58B H58D 109.5 . .
C55 C58B H58E 109.5 . .
H58D C58B H58E 109.5 . .
C55 C58B H58F 109.5 . .
H58D C58B H58F 109.5 . .
H58E C58B H58F 109.5 . .
C61 C59 C62 108.4(4) . .
C61 C59 C60 110.2(4) . .
C62 C59 C60 108.4(4) . .
C61 C59 C54 108.4(3) . .
C62 C59 C54 113.5(4) . .
C60 C59 C54 107.9(4) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O13 C63 C64 124.4(4) . .
O13 C63 C66 113.8(4) . .
C64 C63 C66 121.7(4) . .
C65 C64 C63 124.5(4) . .
C65 C64 H64 117.8 . .
C63 C64 H64 117.8 . .
O14 C65 C64 124.7(4) . .
O14 C65 C70 115.0(4) . .
C64 C65 C70 120.3(4) . .
C69B C66 C67A 113.2(13) . .
C69B C66 C68A 91.5(7) . .
C67A C66 C68A 109.2(9) . .
C69B C66 C63 113.0(8) . .
C67A C66 C63 112.0(7) . .
C68A C66 C63 116.4(5) . .
C69B C66 C67B 115.5(13) . .
C68A C66 C67B 116.9(11) . .
C63 C66 C67B 103.8(9) . .
C67A C66 C69A 106.2(10) . .
C68A C66 C69A 107.9(6) . .
C63 C66 C69A 104.4(6) . .
C67B C66 C69A 106.3(13) . .
C69B C66 C68B 109.9(6) . .
C67A C66 C68B 98.5(8) . .
C63 C66 C68B 109.3(3) . .
C67B C66 C68B 104.8(11) . .
C69A C66 C68B 126.2(5) . .
C66 C67A H67A 109.5 . .
C66 C67A H67B 109.5 . .
C66 C67A H67C 109.5 . .
C66 C67A H67D 105.8 . .
H67B C67A H67D 103.7 . .
H67C C67A H67D 118.6 . .
C66 C67A H67E 112.3 . .
H67A C67A H67E 96 . .
H67C C67A H67E 119.1 . .
H67D C67A H67E 89.8 . .
C66 C67A H67F 128.8 . .
H67A C67A H67F 92.6 . .
H67B C67A H67F 105.1 . .
H67D C67A H67F 101.2 . .
H67E C67A H67F 110.4 . .
C66 C68A H68A 109.5 . .
C66 C68A H68B 109.5 . .
C66 C68A H68C 109.5 . .
C66 C69A H69A 109.5 . .
C66 C69A H69B 109.5 . .
C66 C69A H69C 109.5 . .
C66 C67B H67D 110.4 . .
C66 C67B H67E 108.6 . .
H67D C67B H67E 111.1 . .
C66 C67B H67F 108.2 . .
H67D C67B H67F 110.5 . .
H67E C67B H67F 108 . .
C66 C68B H68D 109.5 . .
C66 C68B H68E 109.5 . .
H68D C68B H68E 109.5 . .
C66 C68B H68F 109.5 . .
H68D C68B H68F 109.5 . .
H68E C68B H68F 109.5 . .
C66 C69B H69D 109.5 . .
C66 C69B H69E 109.5 . .
H69D C69B H69E 109.5 . .
C66 C69B H69F 109.5 . .
H69D C69B H69F 109.5 . .
H69E C69B H69F 109.5 . .
C73A C70 C71A 111.2(7) . .
C73A C70 C72A 103.7(10) . .
C71A C70 C72A 109.5(5) . .
C73A C70 C72B 110.4(10) . .
C71A C70 C72B 93.2(8) . .
C73A C70 C65 118.9(6) . .
C71A C70 C65 107.6(5) . .
C72A C70 C65 105.5(5) . .
C72B C70 C65 112.6(8) . .
C73A C70 C71B 97.6(8) . .
C72A C70 C71B 125.0(10) . .
C72B C70 C71B 108.7(9) . .
C65 C70 C71B 107.2(8) . .
C71A C70 C73B 120.1(10) . .
C72A C70 C73B 106.2(10) . .
C72B C70 C73B 115.9(13) . .
C65 C70 C73B 107.0(7) . .
C71B C70 C73B 104.9(11) . .
C70 C71A H71A 109.5 . .
C70 C71A H71B 109.5 . .
C70 C71A H71C 109.5 . .
C70 C72A H72A 109.5 . .
C70 C72A H72B 109.5 . .
C70 C72A H72C 109.5 . .
C70 C73A H73A 109.5 . .
C70 C73A H73B 109.5 . .
C70 C73A H73C 109.5 . .
C70 C71B H71D 109.5 . .
C70 C71B H71E 109.5 . .
H71D C71B H71E 109.5 . .
C70 C71B H71F 109.5 . .
H71D C71B H71F 109.5 . .
H71E C71B H71F 109.5 . .
C70 C72B H72D 109.5 . .
C70 C72B H72E 109.5 . .
H72D C72B H72E 109.5 . .
C70 C72B H72F 109.5 . .
H72D C72B H72F 109.5 . .
H72E C72B H72F 109.5 . .
C70 C73B H73D 109.5 . .
C70 C73B H73E 109.5 . .
H73D C73B H73E 109.5 . .
C70 C73B H73F 109.5 . .
H73D C73B H73F 109.5 . .
H73E C73B H73F 109.5 . .
C7 N1 C1 117.4(3) . .
C7 N1 Cu1 125.5(3) . .
C1 N1 Cu1 112.7(2) . .
C2 N2 C3 119.1(3) . .
C2 N2 Cu1 105.7(2) . .
C3 N2 Cu1 104.7(2) . .
C2 N2 H2 109 . .
C3 N2 H2 109 . .
Cu1 N2 H2 109 . .
C74 N3 C40 118.0(3) 3_956 .
C74 N3 Cu2 125.1(3) 3_956 .
C40 N3 Cu2 113.1(3) . .
C42 N4 C41 120.0(3) . .
C42 N4 Cu2 104.1(2) . .
C41 N4 Cu2 105.4(2) . .
C42 N4 H4B 109 . .
C41 N4 H4B 109 . .
Cu2 N4 H4B 109 . .
C13 O1 Cu1 122.9(2) . .
C13 O1 Gd1 139.8(2) . .
Cu1 O1 Gd1 97.31(10) . .
C4 O2 Cu1 111.7(2) . .
C4 O2 Gd1 140.6(2) . .
Cu1 O2 Gd1 102.38(11) . .
C7 O3 Gd1 131.2(2) . 3_856
C14 O4 Gd1 136.3(3) . .
C16 O5 Gd1 135.2(2) . .
C25 O6 Gd1 136.6(3) . .
C27 O7 Gd1 140.7(3) . .
C46 O8 Cu2 121.7(2) . .
C46 O8 Gd2 139.0(2) . .
Cu2 O8 Gd2 94.12(10) . .
C43 O9 Cu2 112.4(2) . .
C43 O9 Gd2 137.3(2) . .
Cu2 O9 Gd2 100.61(11) . .
C74 O10 Gd2 146.5(3) . .
C52 O11 Gd2 128.2(3) . .
C54 O12 Gd2 128.9(3) . .
C63 O13 Gd2 136.4(3) . .
C65 O14 Gd2 135.6(3) . .
N1 Cu1 O1 97.75(12) . .
N1 Cu1 O2 171.45(13) . .
O1 Cu1 O2 89.41(11) . .
N1 Cu1 N2 86.43(13) . .
O1 Cu1 N2 173.71(13) . .
O2 Cu1 N2 86.84(12) . .
N1 Cu1 Gd1 145.01(10) . .
O1 Cu1 Gd1 48.04(8) . .
O2 Cu1 Gd1 42.99(8) . .
N2 Cu1 Gd1 127.05(10) . .
N3 Cu2 O8 98.47(13) . .
N3 Cu2 O9 172.80(13) . .
O8 Cu2 O9 88.60(11) . .
N3 Cu2 N4 86.21(14) . .
O8 Cu2 N4 174.16(13) . .
O9 Cu2 N4 86.83(12) . .
N3 Cu2 Gd2 142.63(10) . .
O8 Cu2 Gd2 50.22(8) . .
O9 Cu2 Gd2 44.26(7) . .
N4 Cu2 Gd2 124.10(10) . .
O7 Gd1 O4 87.78(10) . .
O7 Gd1 O2 99.07(10) . .
O4 Gd1 O2 165.42(9) . .
O7 Gd1 O3 140.21(10) . 3_856
O4 Gd1 O3 84.52(9) . 3_856
O2 Gd1 O3 97.94(9) . 3_856
O7 Gd1 O5 74.06(9) . .
O4 Gd1 O5 73.03(9) . .
O2 Gd1 O5 96.37(9) . .
O3 Gd1 O5 138.83(9) 3_856 .
O7 Gd1 O6 71.10(9) . .
O4 Gd1 O6 111.43(10) . .
O2 Gd1 O6 83.04(9) . .
O3 Gd1 O6 75.64(9) 3_856 .
O5 Gd1 O6 144.57(9) . .
O7 Gd1 O1 144.84(10) . .
O4 Gd1 O1 98.89(9) . .
O2 Gd1 O1 68.18(8) . .
O3 Gd1 O1 74.94(9) 3_856 .
O5 Gd1 O1 75.04(9) . .
O6 Gd1 O1 134.92(9) . .
O7 Gd1 Cu1 130.42(8) . .
O4 Gd1 Cu1 133.40(7) . .
O2 Gd1 Cu1 34.64(6) . .
O3 Gd1 Cu1 79.64(6) 3_856 .
O5 Gd1 Cu1 91.12(6) . .
O6 Gd1 Cu1 106.55(7) . .
O1 Gd1 Cu1 34.65(6) . .
O10 Gd2 O13 79.92(10) . .
O10 Gd2 O9 98.23(9) . .
O13 Gd2 O9 154.63(9) . .
O10 Gd2 O11 160.33(10) . .
O13 Gd2 O11 85.31(10) . .
O9 Gd2 O11 89.55(9) . .
O10 Gd2 O12 116.58(10) . .
O13 Gd2 O12 78.00(10) . .
O9 Gd2 O12 123.87(9) . .
O11 Gd2 O12 72.32(9) . .
O10 Gd2 O14 82.01(9) . .
O13 Gd2 O14 73.53(9) . .
O9 Gd2 O14 81.15(9) . .
O11 Gd2 O14 81.38(9) . .
O12 Gd2 O14 142.48(9) . .
O10 Gd2 O8 75.31(9) . .
O13 Gd2 O8 135.16(9) . .
O9 Gd2 O8 66.85(8) . .
O11 Gd2 O8 124.30(9) . .
O12 Gd2 O8 80.53(9) . .
O14 Gd2 O8 136.98(9) . .
O10 Gd2 Cu2 74.78(7) . .
O13 Gd2 Cu2 154.69(7) . .
O9 Gd2 Cu2 35.13(6) . .
O11 Gd2 Cu2 119.45(7) . .
O12 Gd2 Cu2 112.77(7) . .
O14 Gd2 Cu2 103.28(7) . .
O8 Gd2 Cu2 35.66(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.452(4) .
C1 C2 1.510(5) .
C1 H1A 0.99 .
C1 H1B 0.99 .
C2 N2 1.452(5) .
C2 H2A 0.99 .
C2 H2B 0.99 .
C3 N2 1.479(5) .
C3 C4 1.507(5) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C4 O2 1.412(4) .
C4 C5 1.517(5) .
C4 H4 1 .
C5 C6 1.510(5) .
C5 H5A 0.99 .
C5 H5B 0.99 .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 O3 1.264(4) .
C7 N1 1.313(4) .
C7 C8 1.488(5) .
C8 C9 1.401(5) .
C8 C13 1.409(5) .
C9 C10 1.364(5) .
C9 H9 0.95 .
C10 C11 1.380(5) .
C10 H10 0.95 .
C11 C12 1.355(5) .
C11 H11 0.95 .
C12 C13 1.401(5) .
C12 H12 0.95 .
C13 O1 1.334(4) .
C14 O4 1.268(4) .
C14 C15 1.373(5) .
C14 C17 1.526(6) .
C15 C16 1.377(5) .
C15 H15 0.95 .
C16 O5 1.263(4) .
C16 C21 1.536(5) .
C17 C20A 1.478(12) .
C17 C18B 1.51(2) .
C17 C19B 1.51(3) .
C17 C19A 1.532(13) .
C17 C18A 1.539(9) .
C17 C20B 1.61(3) .
C18A H18A 0.98 .
C18A H18B 0.98 .
C18A H18C 0.98 .
C19A H19A 0.98 .
C19A H19B 0.98 .
C19A H19C 0.98 .
C20A H20A 0.98 .
C20A H20B 0.98 .
C20A H20C 0.98 .
C18B H18D 0.98 .
C18B H18E 0.98 .
C18B H18F 0.98 .
C19B H19D 0.98 .
C19B H19E 0.98 .
C19B H19F 0.98 .
C20B H20D 0.98 .
C20B H20E 0.98 .
C20B H20F 0.98 .
C21 C22 1.516(5) .
C21 C23 1.519(6) .
C21 C24 1.525(5) .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 O6 1.256(4) .
C25 C26 1.384(5) .
C25 C28 1.540(5) .
C26 C27 1.379(5) .
C26 H26 0.95 .
C27 O7 1.263(4) .
C27 C32 1.523(5) .
C28 C31A 1.422(14) .
C28 C29B 1.471(14) .
C28 C30A 1.49(3) .
C28 C30B 1.54(3) .
C28 C29A 1.607(13) .
C28 C31B 1.669(16) .
C29A H29A 0.98 .
C29A H29B 0.98 .
C29A H29C 0.98 .
C30A H30A 0.98 .
C30A H30B 0.98 .
C30A H30C 0.98 .
C31A H31A 0.98 .
C31A H31B 0.98 .
C31A H31C 0.98 .
C29B H29D 0.98 .
C29B H29E 0.98 .
C29B H29F 0.98 .
C30B H30D 0.98 .
C30B H30E 0.98 .
C30B H30F 0.98 .
C31B H31D 0.98 .
C31B H31E 0.98 .
C31B H31F 0.98 .
C32 C33 1.516(6) .
C32 C34 1.518(5) .
C32 C35 1.526(6) .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 H34A 0.98 .
C34 H34B 0.98 .
C34 H34C 0.98 .
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C40 N3 1.454(5) .
C40 C41 1.501(5) .
C40 H40A 0.99 .
C40 H40B 0.99 .
C41 N4 1.461(5) .
C41 H41A 0.99 .
C41 H41B 0.99 .
C42 N4 1.449(5) .
C42 C43 1.519(5) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 O9 1.410(4) .
C43 C44 1.481(5) .
C43 H43 1 .
C44 C45 1.522(5) .
C44 H44A 0.99 .
C44 H44B 0.99 .
C45 H45A 0.98 .
C45 H45B 0.98 .
C45 H45C 0.98 .
C46 O8 1.334(4) .
C46 C47 1.388(5) .
C46 C51 1.402(5) .
C47 C48 1.373(5) .
C47 H47 0.95 .
C48 C49 1.378(6) .
C48 H48 0.95 .
C49 C50 1.367(5) .
C49 H49 0.95 .
C50 C51 1.407(5) .
C50 H50 0.95 .
C51 C74 1.478(5) 3_956
C52 O11 1.255(5) .
C52 C53 1.397(5) .
C52 C55 1.529(6) .
C53 C54 1.367(5) .
C53 H53 0.95 .
C74 O10 1.269(4) .
C74 N3 1.310(5) 3_956
C74 C51 1.478(5) 3_956
C54 O12 1.270(5) .
C54 C59 1.536(6) .
C55 C57B 1.41(2) .
C55 C58A 1.465(8) .
C55 C57A 1.522(8) .
C55 C56A 1.539(8) .
C55 C56B 1.569(19) .
C55 C58B 1.69(2) .
C56A H56A 0.98 .
C56A H56B 0.98 .
C56A H56C 0.98 .
C57A H57A 0.98 .
C57A H57B 0.98 .
C57A H57C 0.98 .
C58A H58A 0.98 .
C58A H58B 0.98 .
C58A H58C 0.98 .
C56B H56D 0.98 .
C56B H56E 0.98 .
C56B H56F 0.98 .
C57B H57D 0.98 .
C57B H57E 0.98 .
C57B H57F 0.98 .
C58B H58D 0.98 .
C58B H58E 0.98 .
C58B H58F 0.98 .
C59 C61 1.514(6) .
C59 C62 1.519(6) .
C59 C60 1.525(6) .
C60 H60A 0.98 .
C60 H60B 0.98 .
C60 H60C 0.98 .
C61 H61A 0.98 .
C61 H61B 0.98 .
C61 H61C 0.98 .
C62 H62A 0.98 .
C62 H62B 0.98 .
C62 H62C 0.98 .
C63 O13 1.255(5) .
C63 C64 1.386(6) .
C63 C66 1.533(6) .
C64 C65 1.384(6) .
C64 H64 0.95 .
C65 O14 1.255(5) .
C65 C70 1.538(6) .
C66 C69B 1.418(17) .
C66 C67A 1.46(2) .
C66 C68A 1.486(8) .
C66 C67B 1.59(3) .
C66 C69A 1.600(13) .
C66 C68B 1.618(5) .
C67A H67A 0.98 .
C67A H67B 0.98 .
C67A H67C 0.98 .
C67A H67D 1.1631 .
C67A H67E 1.0545 .
C67A H67F 0.8495 .
C68A H68A 0.98 .
C68A H68B 0.98 .
C68A H68C 0.98 .
C69A H69A 0.98 .
C69A H69B 0.98 .
C69A H69C 0.98 .
C67B H67D 0.9353 .
C67B H67E 0.9655 .
C67B H67F 0.9721 .
C68B H68D 0.98 .
C68B H68E 0.98 .
C68B H68F 0.98 .
C69B H69D 0.98 .
C69B H69E 0.98 .
C69B H69F 0.98 .
C70 C73A 1.48(2) .
C70 C71A 1.511(17) .
C70 C72A 1.520(17) .
C70 C72B 1.53(3) .
C70 C71B 1.55(2) .
C70 C73B 1.62(3) .
C71A H71A 0.98 .
C71A H71B 0.98 .
C71A H71C 0.98 .
C72A H72A 0.98 .
C72A H72B 0.98 .
C72A H72C 0.98 .
C73A H73A 0.98 .
C73A H73B 0.98 .
C73A H73C 0.98 .
C71B H71D 0.98 .
C71B H71E 0.98 .
C71B H71F 0.98 .
C72B H72D 0.98 .
C72B H72E 0.98 .
C72B H72F 0.98 .
C73B H73D 0.98 .
C73B H73E 0.98 .
C73B H73F 0.98 .
N1 Cu1 1.874(3) .
N2 Cu1 1.958(3) .
N2 H2 0.93 .
N3 C74 1.310(5) 3_956
N3 Cu2 1.873(3) .
N4 Cu2 1.971(3) .
N4 H4B 0.93 .
O1 Cu1 1.878(3) .
O1 Gd1 2.456(2) .
O2 Cu1 1.907(3) .
O2 Gd1 2.287(3) .
O3 Gd1 2.323(3) 3_856
O4 Gd1 2.287(3) .
O5 Gd1 2.326(3) .
O6 Gd1 2.356(3) .
O7 Gd1 2.278(3) .
O8 Cu2 1.889(2) .
O8 Gd2 2.490(2) .
O9 Cu2 1.892(2) .
O9 Gd2 2.295(2) .
O10 Gd2 2.261(3) .
O11 Gd2 2.305(3) .
O12 Gd2 2.311(3) .
O13 Gd2 2.285(3) .
O14 Gd2 2.315(3) .
Cu1 Gd1 3.2766(11) .
Cu2 Gd2 3.2321(9) .
Gd1 O3 2.323(3) 3_856
