#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/61/4336116.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_4336116
loop_
_publ_author_name
'Despina Dermitzaki'
'Giulia Lorusso'
'Catherine P. Raptopoulou'
'Vassilis Psycharis'
'Albert Escuer'
'Marco Evangelisti'
'Spyros P. Perlepes'
'Theocharis C. Stamatatos'
_publ_section_title
;
 Molecular Nanoscale Magnetic Refrigerants: A Ferrimagnetic {CuII15GdIII7}
 Cagelike Cluster from the Use of Pyridine-2,6-dimethanol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10235
_journal_page_last               10237
_journal_paper_doi               10.1021/ic4020064
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C230 H211.5 Cu15 Gd7 N16.5 O83.5'
_chemical_formula_weight         6596.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   34.3349(6)
_cell_length_b                   34.3349(6)
_cell_length_c                   37.9490(7)
_cell_measurement_reflns_used    92845
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      72.04
_cell_measurement_theta_min      6.55
_cell_volume                     38743.8(12)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     1.54718
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            104281
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         6.62
_exptl_absorpt_coefficient_mu    13.413
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             19548
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         14344
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+397.8020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                12912
_reflns_number_total             14344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4020064_si_002.cif
_cod_data_source_block           pedd1063sav
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C230 H211.50 Cu15 Gd7 N16.50 O83.50'
_cod_database_code               4336116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37744(3) 0.27918(3) 0.97354(2) 0.0303(2) Uani 1 1 d . . .
Cu2 Cu 0.49278(3) 0.33745(3) 0.98486(2) 0.02032(18) Uani 1 1 d . . .
Cu3 Cu 0.46615(3) 0.23718(3) 0.96167(2) 0.02118(18) Uani 1 1 d . . .
Cu4 Cu 0.56548(2) 0.32041(2) 0.939869(19) 0.01612(17) Uani 1 1 d . . .
Cu5 Cu 0.55649(3) 0.24229(3) 1.09942(2) 0.0364(2) Uani 1 1 d . A .
Gd1 Gd 0.549207(10) 0.301682(10) 1.030556(8) 0.01708(9) Uani 1 1 d . A .
Gd2 Gd 0.6667 0.3333 0.973037(13) 0.01368(12) Uani 1 3 d S . .
Gd3 Gd 0.587331(14) 0.350743(14) 1.129316(10) 0.03626(12) Uani 1 1 d . . .
O1 O 0.35467(17) 0.24048(17) 0.89267(12) 0.0442(12) Uani 1 1 d . . .
O2 O 0.36497(15) 0.29770(16) 0.92734(12) 0.0418(11) Uani 1 1 d . . .
C1 C 0.3506(2) 0.2741(2) 0.89991(18) 0.0381(16) Uani 1 1 d . . .
C2 C 0.3275(2) 0.2885(3) 0.87351(18) 0.0411(17) Uani 1 1 d . . .
C3 C 0.3030(3) 0.2608(3) 0.8460(2) 0.053(2) Uani 1 1 d . . .
C4 C 0.2814(3) 0.2747(5) 0.8223(2) 0.081(3) Uani 1 1 d . . .
H4 H 0.2652 0.2558 0.8031 0.105 Uiso 1 1 calc R . .
C5 C 0.2830(4) 0.3138(5) 0.8261(3) 0.093(4) Uani 1 1 d . . .
C6 C 0.3100(4) 0.3437(4) 0.8530(3) 0.089(3) Uani 1 1 d . . .
H6 H 0.3138 0.3730 0.8542 0.116 Uiso 1 1 calc R . .
C7 C 0.3308(3) 0.3303(3) 0.8773(2) 0.059(2) Uani 1 1 d . . .
N1 N 0.31678(17) 0.2230(2) 0.97200(15) 0.0378(13) Uani 1 1 d . . .
O3 O 0.32982(17) 0.30391(19) 0.99814(15) 0.0481(13) Uani 1 1 d . . .
O4 O 0.39147(15) 0.22369(15) 0.94729(13) 0.0341(10) Uani 1 1 d . . .
C8 C 0.2872(2) 0.2734(3) 0.9831(3) 0.058(2) Uani 1 1 d . . .
H8A H 0.2846 0.2850 0.9599 0.075 Uiso 1 1 calc R . .
H8B H 0.2632 0.2719 0.9985 0.075 Uiso 1 1 calc R . .
C9 C 0.2798(2) 0.2264(3) 0.9784(2) 0.052(2) Uani 1 1 d . . .
C10 C 0.2380(3) 0.1890(4) 0.9800(3) 0.079(3) Uani 1 1 d . . .
C11 C 0.2335(3) 0.1471(4) 0.9749(3) 0.084(3) Uani 1 1 d . . .
C12 C 0.2709(3) 0.1446(3) 0.9671(3) 0.067(3) Uani 1 1 d . . .
C13 C 0.3126(2) 0.1828(2) 0.96635(19) 0.0417(17) Uani 1 1 d . . .
C14 C 0.3551(2) 0.1815(2) 0.9589(2) 0.0422(17) Uani 1 1 d . . .
H14A H 0.3643 0.1722 0.9805 0.055 Uiso 1 1 calc R . .
H14B H 0.3487 0.1585 0.9406 0.055 Uiso 1 1 calc R . .
O5 O 0.38804(14) 0.25599(15) 1.01987(11) 0.0344(10) Uani 1 1 d . . .
O6 O 0.33812(17) 0.26304(17) 1.05338(14) 0.0500(13) Uani 1 1 d . . .
C15 C 0.3609(2) 0.2450(2) 1.04624(18) 0.0377(16) Uani 1 1 d . . .
C16 C 0.3549(2) 0.2064(3) 1.06846(19) 0.0459(18) Uani 1 1 d . . .
C17 C 0.3268(4) 0.1935(4) 1.0970(3) 0.087(4) Uani 1 1 d . . .
H17 H 0.3138 0.2111 1.1039 0.113 Uiso 1 1 calc R . .
C18 C 0.3170(5) 0.1551(4) 1.1160(4) 0.123(6) Uani 1 1 d . . .
H18 H 0.2973 0.1465 1.1357 0.160 Uiso 1 1 calc R . .
C19 C 0.3358(5) 0.1301(4) 1.1063(3) 0.104(5) Uani 1 1 d . . .
C20 C 0.3662(3) 0.1437(3) 1.0794(2) 0.072(3) Uani 1 1 d . . .
H20 H 0.3817 0.1279 1.0742 0.093 Uiso 1 1 calc R . .
C21 C 0.3740(3) 0.1805(3) 1.0599(2) 0.057(2) Uani 1 1 d . . .
N2 N 0.51469(15) 0.39932(15) 0.97668(12) 0.0227(10) Uani 1 1 d . . .
O7 O 0.43496(13) 0.33210(13) 0.97544(11) 0.0286(9) Uani 1 1 d . . .
O8 O 0.55686(12) 0.35697(12) 0.98874(9) 0.0174(8) Uani 1 1 d . . .
C22 C 0.4372(2) 0.3732(2) 0.96545(19) 0.0334(15) Uani 1 1 d . . .
H22A H 0.4164 0.3782 0.9803 0.043 Uiso 1 1 calc R . .
H22B H 0.4276 0.3713 0.9406 0.043 Uiso 1 1 calc R . .
C23 C 0.4847(2) 0.4125(2) 0.96972(17) 0.0299(14) Uani 1 1 d . . .
C24 C 0.4993(3) 0.4575(2) 0.9679(2) 0.0414(18) Uani 1 1 d . . .
C25 C 0.5446(2) 0.4885(2) 0.9733(2) 0.0406(17) Uani 1 1 d . . .
H25 H 0.5549 0.5198 0.9723 0.053 Uiso 1 1 calc R . .
C26 C 0.5752(2) 0.4738(2) 0.98032(18) 0.0336(15) Uani 1 1 d . . .
C27 C 0.5585(2) 0.42754(19) 0.98214(15) 0.0244(13) Uani 1 1 d . . .
C28 C 0.5848(2) 0.40465(19) 0.99110(17) 0.0261(13) Uani 1 1 d . . .
N3 N 0.56359(14) 0.34698(14) 0.89620(11) 0.0172(9) Uani 1 1 d . . .
O9 O 0.49874(12) 0.29197(13) 0.93424(10) 0.0228(8) Uani 1 1 d . . .
O10 O 0.63005(12) 0.35532(12) 0.93268(9) 0.0178(8) Uani 1 1 d . . .
C29 C 0.48438(19) 0.3021(2) 0.90276(16) 0.0233(13) Uani 1 1 d . . .
C30 C 0.52405(18) 0.33680(18) 0.88204(13) 0.0176(11) Uani 1 1 d . . .
C31 C 0.52299(19) 0.35650(19) 0.85028(15) 0.0223(12) Uani 1 1 d . . .
C32 C 0.5632(2) 0.38476(19) 0.83337(16) 0.0250(13) Uani 1 1 d . . .
C33 C 0.60401(19) 0.39341(18) 0.84817(14) 0.0203(12) Uani 1 1 d . . .
C34 C 0.60300(17) 0.37485(17) 0.88038(14) 0.0172(11) Uani 1 1 d . . .
C35 C 0.64379(18) 0.38167(19) 0.90204(14) 0.0184(11) Uani 1 1 d . . .
O11 O 0.45943(14) 0.19649(14) 0.92322(11) 0.0302(9) Uani 1 1 d . . .
O12 O 0.52000(14) 0.19706(14) 0.94556(11) 0.0307(10) Uani 1 1 d . . .
C36 C 0.4867(2) 0.18148(19) 0.92582(15) 0.0249(13) Uani 1 1 d . . .
C37 C 0.4773(2) 0.14255(18) 0.90189(15) 0.0237(13) Uani 1 1 d . . .
C38 C 0.4351(2) 0.1167(2) 0.88644(17) 0.0308(14) Uani 1 1 d . . .
C39 C 0.4279(2) 0.0831(2) 0.86254(17) 0.0365(16) Uani 1 1 d . . .
H39 H 0.3990 0.0651 0.8524 0.047 Uiso 1 1 calc R . .
C40 C 0.4624(3) 0.0759(2) 0.85363(19) 0.0386(17) Uani 1 1 d . . .
C41 C 0.5042(2) 0.1006(2) 0.86963(18) 0.0350(15) Uani 1 1 d . . .
C42 C 0.5113(2) 0.1339(2) 0.89414(16) 0.0270(13) Uani 1 1 d . . .
O13 O 0.44611(13) 0.18681(13) 0.99420(10) 0.0267(9) Uani 1 1 d D . .
O14 O 0.50364(13) 0.21996(13) 1.03237(11) 0.0288(9) Uani 1 1 d D . .
C43 C 0.47081(18) 0.18609(18) 1.01853(15) 0.0249(13) Uani 1 1 d D . .
C44 C 0.45906(19) 0.14038(17) 1.03231(15) 0.0252(13) Uani 1 1 d D . .
C45 C 0.4203(2) 0.10277(19) 1.02023(19) 0.0347(15) Uani 1 1 d D . .
C46 C 0.4082(3) 0.0601(2) 1.0336(2) 0.0484(19) Uani 1 1 d D . .
H46 H 0.3815 0.0343 1.0258 0.063 Uiso 1 1 calc R . .
C47 C 0.4352(3) 0.0562(3) 1.0577(2) 0.052(2) Uani 1 1 d D . .
C48 C 0.4744(3) 0.0925(2) 1.0690(2) 0.050(2) Uani 1 1 d D . .
C49 C 0.4859(2) 0.1349(2) 1.0560(2) 0.0396(17) Uani 1 1 d D . .
O15 O 0.51057(14) 0.34079(14) 1.05287(10) 0.0283(9) Uani 1 1 d . A .
O16 O 0.53546(15) 0.37057(16) 1.10639(11) 0.0385(11) Uani 1 1 d . A .
C50 C 0.5117(2) 0.3637(2) 1.07952(16) 0.0291(14) Uani 1 1 d . . .
C51 C 0.4827(2) 0.3846(2) 1.07912(17) 0.0318(15) Uani 1 1 d . A .
C52 C 0.4933(2) 0.4222(2) 1.09934(18) 0.0398(16) Uani 1 1 d . . .
H52 H 0.5199 0.4355 1.1132 0.052 Uiso 1 1 calc R A .
C53 C 0.4656(3) 0.4405(3) 1.0995(2) 0.050(2) Uani 1 1 d . A .
H53 H 0.4737 0.4669 1.1128 0.065 Uiso 1 1 calc R . .
C54 C 0.4257(3) 0.4206(3) 1.0803(2) 0.050(2) Uani 1 1 d . . .
C55 C 0.4149(3) 0.3832(3) 1.0598(2) 0.0465(19) Uani 1 1 d . A .
C56 C 0.4436(2) 0.3658(3) 1.05934(17) 0.0348(15) Uani 1 1 d . . .
N4 N 0.5050(2) 0.2095(2) 1.12771(16) 0.0464(16) Uani 1 1 d . . .
O17 O 0.53250(14) 0.28345(14) 1.09412(10) 0.0295(10) Uani 1 1 d . A .
O18 O 0.62834(15) 0.42655(15) 1.12025(12) 0.0404(11) Uani 1 1 d . . .
C57 C 0.4865(2) 0.2626(2) 1.10500(18) 0.0386(16) Uani 1 1 d . . .
H57A H 0.4668 0.2525 1.0840 0.050 Uiso 1 1 calc R A .
H57B H 0.4813 0.2847 1.1178 0.050 Uiso 1 1 calc R . .
C58 C 0.4748(3) 0.2227(3) 1.1286(2) 0.0481(19) Uani 1 1 d . A .
C59 C 0.4372(4) 0.1999(4) 1.1488(3) 0.083(4) Uani 1 1 d . . .
C60 C 0.4310(4) 0.1626(4) 1.1675(3) 0.106(5) Uani 1 1 d . A .
H60 H 0.4040 0.1451 1.1803 0.138 Uiso 1 1 calc R . .
C61 C 0.4640(4) 0.1507(4) 1.1677(3) 0.091(4) Uani 1 1 d . . .
C62 C 0.5010(3) 0.1750(3) 1.1472(2) 0.053(2) Uani 1 1 d . A .
C63 C 0.6283(3) 0.4591(3) 1.1428(2) 0.051(2) Uani 1 1 d . . .
O19A O 0.5257(4) 0.3280(5) 1.1721(3) 0.070(4) Uiso 0.50 1 d PD A 1
O20A O 0.5568(6) 0.2846(6) 1.1746(5) 0.082(6) Uiso 0.50 1 d PD A 1
C64A C 0.5310(6) 0.2979(6) 1.1851(4) 0.061(5) Uiso 0.50 1 d PD A 1
C65A C 0.5021(6) 0.2751(6) 1.2174(4) 0.070(5) Uiso 0.50 1 d PD A 1
C66A C 0.4724(7) 0.2885(8) 1.2287(6) 0.099(8) Uiso 0.50 1 d PD A 1
C67A C 0.4455(19) 0.2676(17) 1.2597(13) 0.22(2) Uiso 0.50 1 d PD A 1
C68A C 0.4453(11) 0.2303(11) 1.2713(8) 0.149(13) Uiso 0.50 1 d PD A 1
C69A C 0.4739(10) 0.2162(9) 1.2608(7) 0.134(11) Uiso 0.50 1 d PD A 1
C70A C 0.5048(7) 0.2409(7) 1.2334(6) 0.095(7) Uiso 0.50 1 d PD A 1
O19B O 0.5408(4) 0.3520(4) 1.1768(3) 0.058(3) Uiso 0.50 1 d PD A 2
O20B O 0.5525(6) 0.2944(5) 1.1764(4) 0.069(5) Uiso 0.50 1 d PD A 2
C64B C 0.5353(5) 0.3158(6) 1.1884(4) 0.053(5) Uiso 0.50 1 d PD A 2
C65B C 0.5026(6) 0.2961(6) 1.2192(4) 0.069(5) Uiso 0.50 1 d PD A 2
C66B C 0.4715(7) 0.3101(8) 1.2244(5) 0.089(7) Uiso 0.50 1 d PD A 2
C67B C 0.4386(8) 0.2901(10) 1.2520(7) 0.127(10) Uiso 0.50 1 d PD A 2
C68B C 0.4400(12) 0.2577(14) 1.2712(10) 0.157(15) Uiso 0.50 1 d PD A 2
C69B C 0.4760(13) 0.2510(15) 1.2718(8) 0.22(2) Uiso 0.50 1 d PD A 2
C70B C 0.5030(9) 0.2643(9) 1.2406(6) 0.129(11) Uiso 0.50 1 d PD A 2
O21 O 0.57121(12) 0.28485(13) 0.97643(10) 0.0215(8) Uani 1 1 d . . .
H21O H 0.5570 0.2520 0.9710 0.028 Uiso 1 1 calc R . .
O22 O 0.47642(16) 0.27776(14) 1.00078(12) 0.0210(9) Uani 1 1 d . . .
C80 C 0.6667 0.3333 1.1233(2) 0.027(2) Uani 1 3 d S . .
O80 O 0.62439(16) 0.30685(17) 1.12339(12) 0.0409(11) Uani 1 1 d . A .
C81 C 0.63861(18) 0.37495(19) 1.04730(14) 0.0194(12) Uani 1 1 d . . .
O81 O 0.59115(12) 0.26760(12) 1.05593(10) 0.0215(8) Uani 1 1 d . . .
O82 O 0.63192(12) 0.35485(12) 1.01788(9) 0.0179(8) Uani 1 1 d . A .
O83 O 0.60492(12) 0.36008(13) 1.06812(10) 0.0234(9) Uani 1 1 d . A .
N81 N 0.3210(6) 0.0702(7) 0.9547(5) 0.115(6) Uiso 0.60 1 d P . .
C82 C 0.3110(6) 0.0481(6) 0.9317(5) 0.073(4) Uiso 0.60 1 d P . .
C83 C 0.3072(6) 0.0221(6) 0.9049(5) 0.082(5) Uiso 0.60 1 d P . .
N82 N 0.2549(7) 0.0954(7) 0.8730(6) 0.078(6) Uiso 0.40 1 d P . .
C84 C 0.2438(8) 0.1200(8) 0.8728(6) 0.059(5) Uiso 0.40 1 d P . .
C85 C 0.2290(10) 0.1408(10) 0.8738(8) 0.085(8) Uiso 0.40 1 d P . .
N83 N 0.3714(5) 0.1267(5) 0.7959(4) 0.060(4) Uiso 0.50 1 d P . .
C86 C 0.3661(6) 0.1408(6) 0.8214(5) 0.059(4) Uiso 0.50 1 d P . .
C87 C 0.3656(6) 0.1602(6) 0.8540(5) 0.056(4) Uiso 0.50 1 d P . .
O2W O 0.3965(6) 0.1874(6) 0.8674(5) 0.066(5) Uiso 0.35 1 d P . .
O3W O 0.3394 0.1108(11) 0.8050(11) 0.062(10) Uiso 0.15 1 d P . .
O1W O 0.6372(5) 0.3815(4) 1.1832(2) 0.058(3) Uani 0.67 1 d P A .
O31 O 0.6209(10) 0.3774(11) 1.1836(7) 0.084(11) Uiso 0.33 1 d PD A .
O32 O 0.6564(12) 0.3440(11) 1.2074(6) 0.124(10) Uiso 0.33 1 d PD . .
C71 C 0.6437(9) 0.3724(8) 1.2066(5) 0.067(7) Uiso 0.33 1 d PD . .
C72 C 0.6509(11) 0.4000(10) 1.2401(6) 0.094(10) Uiso 0.33 1 d PD A .
C73 C 0.6708(14) 0.3922(13) 1.2689(7) 0.128(15) Uiso 0.33 1 d PD . .
C74 C 0.6805(16) 0.4202(17) 1.2995(8) 0.17(2) Uiso 0.33 1 d PD A .
C75 C 0.657(2) 0.4424(18) 1.3028(9) 0.19(2) Uiso 0.33 1 d PD . .
C76 C 0.635(2) 0.4490(19) 1.2755(11) 0.20(3) Uiso 0.33 1 d PD A .
C77 C 0.6299(13) 0.4248(12) 1.2441(8) 0.112(13) Uiso 0.33 1 d PD . .
H4O H 0.382(2) 0.231(2) 0.930(2) 0.04(2) Uiso 1 1 d . . .
H3O H 0.330(4) 0.291(4) 1.015(3) 0.091 Uiso 1 1 d . . .
H22O H 0.459(2) 0.272(2) 1.0071(18) 0.02(2) Uiso 1 1 d . . .
H3 H 0.298(2) 0.232(2) 0.8437(17) 0.029(18) Uiso 1 1 d . . .
H5 H 0.261(3) 0.320(3) 0.805(2) 0.07(2) Uiso 1 1 d . . .
H7 H 0.348(3) 0.354(3) 0.895(2) 0.07(3) Uiso 1 1 d . . .
H10 H 0.215(3) 0.195(3) 0.990(3) 0.09(3) Uiso 1 1 d . . .
H11 H 0.202(4) 0.121(4) 0.984(3) 0.108 Uiso 1 1 d . . .
H12 H 0.270(2) 0.122(3) 0.9697(19) 0.03(2) Uiso 1 1 d . . .
H19 H 0.323(3) 0.094(3) 1.116(3) 0.09(3) Uiso 1 1 d . . .
H21 H 0.388(3) 0.186(3) 1.041(2) 0.05(2) Uiso 1 1 d . . .
H24 H 0.484(2) 0.467(2) 0.9628(16) 0.017 Uiso 1 1 d . . .
H26 H 0.612(3) 0.498(3) 0.9864(19) 0.05(2) Uiso 1 1 d . . .
H28A H 0.613(3) 0.412(2) 0.9755(19) 0.05(2) Uiso 1 1 d . . .
H28B H 0.5963(18) 0.4106(18) 1.0173(16) 0.018 Uiso 1 1 d . . .
H29A H 0.470(2) 0.278(2) 0.8920(16) 0.021(17) Uiso 1 1 d . . .
H29B H 0.463(2) 0.313(2) 0.9047(16) 0.031(17) Uiso 1 1 d . . .
H31 H 0.4919(19) 0.3462(19) 0.8404(15) 0.019 Uiso 1 1 d . . .
H32 H 0.5606(18) 0.3953(18) 0.8094(16) 0.019(14) Uiso 1 1 d . . .
H33 H 0.634(2) 0.413(2) 0.8373(17) 0.033(18) Uiso 1 1 d . . .
H35A H 0.6607(19) 0.3735(19) 0.8840(15) 0.018 Uiso 1 1 d . . .
H35B H 0.666(2) 0.414(3) 0.9059(18) 0.042(19) Uiso 1 1 d . . .
H38 H 0.414(2) 0.1227(19) 0.8902(15) 0.017(16) Uiso 1 1 d . . .
H40 H 0.459(2) 0.058(2) 0.8382(18) 0.029(18) Uiso 1 1 d . . .
H41 H 0.533(3) 0.099(2) 0.865(2) 0.05(2) Uiso 1 1 d . . .
H42 H 0.537(2) 0.150(2) 0.9056(18) 0.036(19) Uiso 1 1 d . . .
H45 H 0.401(3) 0.105(3) 0.999(2) 0.06(2) Uiso 1 1 d . . .
H47 H 0.428(3) 0.034(3) 1.066(2) 0.05(3) Uiso 1 1 d . . .
H48 H 0.498(3) 0.092(3) 1.086(2) 0.06(2) Uiso 1 1 d . . .
H49 H 0.512(2) 0.159(2) 1.0619(18) 0.033(19) Uiso 1 1 d . . .
H54 H 0.398(2) 0.430(2) 1.0815(18) 0.044(19) Uiso 1 1 d . . .
H55 H 0.384(3) 0.364(3) 1.047(2) 0.06(2) Uiso 1 1 d . . .
H56 H 0.4334(19) 0.339(2) 1.0523(16) 0.018 Uiso 1 1 d . . .
H59 H 0.419(3) 0.213(2) 1.1476(19) 0.05(2) Uiso 1 1 d . . .
H61 H 0.466(3) 0.137(3) 1.182(2) 0.05(3) Uiso 1 1 d . . .
H63A H 0.611(3) 0.464(3) 1.141(3) 0.06(3) Uiso 1 1 d . . .
H63B H 0.618(3) 0.447(3) 1.168(2) 0.05(2) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 '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
O7 Cu1 O2 90.85(19) . .
O7 Cu1 N1 179.4(2) . .
O2 Cu1 N1 89.8(2) . .
O7 Cu1 O5 92.15(18) . .
O2 Cu1 O5 176.3(2) . .
N1 Cu1 O5 87.2(2) . .
O7 Cu1 O3 102.41(18) . .
O2 Cu1 O3 86.3(2) . .
N1 Cu1 O3 77.7(2) . .
O5 Cu1 O3 95.15(18) . .
O7 Cu1 O4 104.42(16) . .
O2 Cu1 O4 92.80(19) . .
N1 Cu1 O4 75.49(19) . .
O5 Cu1 O4 84.38(18) . .
O3 Cu1 O4 153.17(18) . .
N2 Cu2 O22 169.9(2) . .
N2 Cu2 O7 83.64(18) . .
O22 Cu2 O7 102.52(18) . .
N2 Cu2 O8 83.12(17) . .
O22 Cu2 O8 91.18(17) . .
O7 Cu2 O8 166.11(16) . .
N2 Cu2 Gd1 122.17(15) . .
O22 Cu2 Gd1 49.21(13) . .
O7 Cu2 Gd1 146.83(13) . .
O8 Cu2 Gd1 46.54(10) . .
O9 Cu3 O22 84.53(17) . .
O9 Cu3 O13 167.45(16) . .
O22 Cu3 O13 90.54(17) . .
O9 Cu3 O11 95.58(17) . .
O22 Cu3 O11 176.30(19) . .
O13 Cu3 O11 88.60(17) . .
O9 Cu3 O4 96.10(16) . .
O22 Cu3 O4 95.98(18) . .
O13 Cu3 O4 95.89(17) . .
O11 Cu3 O4 87.69(17) . .
N3 Cu4 O21 165.73(17) . .
N3 Cu4 O10 83.34(16) . .
O21 Cu4 O10 92.61(15) . .
N3 Cu4 O9 80.59(17) . .
O21 Cu4 O9 102.87(16) . .
O10 Cu4 O9 163.92(15) . .
N3 Cu4 O8 112.85(16) . .
O21 Cu4 O8 81.33(14) . .
O10 Cu4 O8 101.06(14) . .
O9 Cu4 O8 85.72(14) . .
N3 Cu4 Gd1 154.52(13) . .
O21 Cu4 Gd1 39.65(10) . .
O10 Cu4 Gd1 106.27(11) . .
O9 Cu4 Gd1 88.66(11) . .
O8 Cu4 Gd1 42.83(9) . .
N3 Cu4 Gd2 121.28(13) . .
O21 Cu4 Gd2 53.98(11) . .
O10 Cu4 Gd2 38.69(10) . .
O9 Cu4 Gd2 156.77(11) . .
O8 Cu4 Gd2 91.75(9) . .
Gd1 Cu4 Gd2 74.159(17) . .
N4 Cu5 O18 82.4(2) . 2_655
N4 Cu5 O81 157.2(2) . .
O18 Cu5 O81 109.22(17) 2_655 .
N4 Cu5 O17 83.3(2) . .
O18 Cu5 O17 161.09(18) 2_655 .
O81 Cu5 O17 88.56(15) . .
N4 Cu5 Gd1 117.9(2) . .
O18 Cu5 Gd1 152.65(14) 2_655 .
O81 Cu5 Gd1 45.49(11) . .
O17 Cu5 Gd1 46.27(11) . .
N4 Cu5 Gd3 113.1(2) . 2_655
O18 Cu5 Gd3 37.73(14) 2_655 2_655
O81 Cu5 Gd3 85.97(11) . 2_655
O17 Cu5 Gd3 142.84(14) . 2_655
Gd1 Cu5 Gd3 128.95(3) . 2_655
N4 Cu5 Gd3 98.32(19) . .
O18 Cu5 Gd3 126.40(16) 2_655 .
O81 Cu5 Gd3 90.43(11) . .
O17 Cu5 Gd3 44.33(13) . .
Gd1 Cu5 Gd3 71.694(19) . .
Gd3 Cu5 Gd3 98.93(3) 2_655 .
O21 Gd1 O8 72.20(12) . .
O21 Gd1 O83 119.87(13) . .
O8 Gd1 O83 90.32(13) . .
O21 Gd1 O14 80.93(14) . .
O8 Gd1 O14 133.39(13) . .
O83 Gd1 O14 136.28(13) . .
O21 Gd1 O81 83.62(12) . .
O8 Gd1 O81 141.34(12) . .
O83 Gd1 O81 75.87(13) . .
O14 Gd1 O81 68.45(13) . .
O21 Gd1 O15 139.41(13) . .
O8 Gd1 O15 70.72(12) . .
O83 Gd1 O15 76.35(13) . .
O14 Gd1 O15 114.05(14) . .
O81 Gd1 O15 136.70(13) . .
O21 Gd1 O22 85.14(14) . .
O8 Gd1 O22 69.65(13) . .
O83 Gd1 O22 142.19(13) . .
O14 Gd1 O22 70.78(13) . .
O81 Gd1 O22 138.90(13) . .
O15 Gd1 O22 66.96(14) . .
O21 Gd1 O17 147.70(13) . .
O8 Gd1 O17 139.95(13) . .
O83 Gd1 O17 67.97(13) . .
O14 Gd1 O17 75.41(14) . .
O81 Gd1 O17 67.46(12) . .
O15 Gd1 O17 71.59(13) . .
O22 Gd1 O17 106.94(14) . .
O21 Gd1 O82 68.34(12) . .
O8 Gd1 O82 70.32(12) . .
O83 Gd1 O82 51.70(12) . .
O14 Gd1 O82 132.60(13) . .
O81 Gd1 O82 72.90(12) . .
O15 Gd1 O82 112.77(13) . .
O22 Gd1 O82 137.05(13) . .
O17 Gd1 O82 113.53(13) . .
O21 Gd1 C81 94.21(14) . .
O8 Gd1 C81 78.93(14) . .
O83 Gd1 C81 25.79(14) . .
O14 Gd1 C81 141.58(14) . .
O81 Gd1 C81 73.14(13) . .
O15 Gd1 C81 94.40(14) . .
O22 Gd1 C81 147.22(14) . .
O17 Gd1 C81 90.96(15) . .
O82 Gd1 C81 25.92(13) . .
O21 Gd1 Cu2 87.28(9) . .
O8 Gd1 Cu2 36.58(8) . .
O83 Gd1 Cu2 111.88(9) . .
O14 Gd1 Cu2 106.76(10) . .
O81 Gd1 Cu2 170.28(9) . .
O15 Gd1 Cu2 52.72(9) . .
O22 Gd1 Cu2 36.15(10) . .
O17 Gd1 Cu2 120.32(9) . .
O82 Gd1 Cu2 106.85(8) . .
C81 Gd1 Cu2 111.07(10) . .
O21 Gd1 Cu5 113.19(9) . .
O8 Gd1 Cu5 167.58(9) . .
O83 Gd1 Cu5 77.28(9) . .
O14 Gd1 Cu5 59.00(10) . .
O81 Gd1 Cu5 34.71(8) . .
O15 Gd1 Cu5 106.50(10) . .
O22 Gd1 Cu5 121.06(10) . .
O17 Gd1 Cu5 34.93(9) . .
O82 Gd1 Cu5 100.70(8) . .
C81 Gd1 Cu5 89.34(11) . .
Cu2 Gd1 Cu5 150.43(2) . .
O10 Gd2 O10 81.59(13) 2_655 3_665
O10 Gd2 O10 81.59(13) 2_655 .
O10 Gd2 O10 81.59(13) 3_665 .
O10 Gd2 O82 86.25(12) 2_655 2_655
O10 Gd2 O82 137.34(12) 3_665 2_655
O10 Gd2 O82 136.71(12) . 2_655
O10 Gd2 O82 136.71(12) 2_655 3_665
O10 Gd2 O82 86.25(12) 3_665 3_665
O10 Gd2 O82 137.34(12) . 3_665
O82 Gd2 O82 75.17(13) 2_655 3_665
O10 Gd2 O82 137.34(12) 2_655 .
O10 Gd2 O82 136.71(12) 3_665 .
O10 Gd2 O82 86.25(12) . .
O82 Gd2 O82 75.17(13) 2_655 .
O82 Gd2 O82 75.17(13) 3_665 .
O10 Gd2 O21 64.48(11) 2_655 2_655
O10 Gd2 O21 75.13(11) 3_665 2_655
O10 Gd2 O21 140.96(12) . 2_655
O82 Gd2 O21 62.77(11) 2_655 2_655
O82 Gd2 O21 72.26(11) 3_665 2_655
O82 Gd2 O21 131.75(11) . 2_655
O10 Gd2 O21 75.13(11) 2_655 .
O10 Gd2 O21 140.96(12) 3_665 .
O10 Gd2 O21 64.48(11) . .
O82 Gd2 O21 72.26(12) 2_655 .
O82 Gd2 O21 131.75(11) 3_665 .
O82 Gd2 O21 62.77(11) . .
O21 Gd2 O21 119.797(13) 2_655 .
O10 Gd2 O21 140.96(12) 2_655 3_665
O10 Gd2 O21 64.48(11) 3_665 3_665
O10 Gd2 O21 75.13(11) . 3_665
O82 Gd2 O21 131.75(11) 2_655 3_665
O82 Gd2 O21 62.77(11) 3_665 3_665
O82 Gd2 O21 72.26(12) . 3_665
O21 Gd2 O21 119.796(13) 2_655 3_665
O21 Gd2 O21 119.797(12) . 3_665
O10 Gd2 Cu4 31.34(9) 2_655 2_655
O10 Gd2 Cu4 77.44(9) 3_665 2_655
O10 Gd2 Cu4 111.42(9) . 2_655
O82 Gd2 Cu4 71.32(8) 2_655 2_655
O82 Gd2 Cu4 105.43(9) 3_665 2_655
O82 Gd2 Cu4 144.91(9) . 2_655
O21 Gd2 Cu4 33.17(8) 2_655 2_655
O21 Gd2 Cu4 96.73(7) . 2_655
O21 Gd2 Cu4 140.23(8) 3_665 2_655
O10 Gd2 Cu4 111.42(9) 2_655 3_665
O10 Gd2 Cu4 31.34(9) 3_665 3_665
O10 Gd2 Cu4 77.44(9) . 3_665
O82 Gd2 Cu4 144.91(9) 2_655 3_665
O82 Gd2 Cu4 71.32(8) 3_665 3_665
O82 Gd2 Cu4 105.43(9) . 3_665
O21 Gd2 Cu4 96.73(7) 2_655 3_665
O21 Gd2 Cu4 140.23(8) . 3_665
O21 Gd2 Cu4 33.17(8) 3_665 3_665
Cu4 Gd2 Cu4 107.876(15) 2_655 3_665
O10 Gd2 Cu4 77.44(9) 2_655 .
O10 Gd2 Cu4 111.42(9) 3_665 .
O10 Gd2 Cu4 31.34(9) . .
O82 Gd2 Cu4 105.43(9) 2_655 .
O82 Gd2 Cu4 144.91(9) 3_665 .
O82 Gd2 Cu4 71.32(8) . .
O21 Gd2 Cu4 140.23(8) 2_655 .
O21 Gd2 Cu4 33.17(8) . .
O21 Gd2 Cu4 96.73(7) 3_665 .
Cu4 Gd2 Cu4 107.876(15) 2_655 .
Cu4 Gd2 Cu4 107.876(15) 3_665 .
O18 Gd3 O31 77.4(9) . .
O18 Gd3 O16 74.97(17) . .
O31 Gd3 O16 120.7(6) . .
O18 Gd3 O83 74.28(14) . .
O31 Gd3 O83 140.6(9) . .
O16 Gd3 O83 77.26(14) . .
O18 Gd3 O80 118.64(16) . .
O31 Gd3 O80 91.0(6) . .
O16 Gd3 O80 148.22(15) . .
O83 Gd3 O80 79.41(14) . .
O18 Gd3 O19B 97.4(3) . .
O31 Gd3 O19B 62.1(8) . .
O16 Gd3 O19B 70.8(3) . .
O83 Gd3 O19B 148.1(3) . .
O80 Gd3 O19B 129.5(3) . .
O18 Gd3 O20B 141.9(4) . .
O31 Gd3 O20B 67.4(10) . .
O16 Gd3 O20B 110.7(4) . .
O83 Gd3 O20B 143.6(4) . .
O80 Gd3 O20B 77.1(3) . .
O19B Gd3 O20B 53.7(3) . .
O18 Gd3 O19A 113.8(3) . .
O31 Gd3 O19A 73.6(9) . .
O16 Gd3 O19A 71.5(3) . .
O83 Gd3 O19A 143.6(3) . .
O80 Gd3 O19A 119.9(3) . .
O19B Gd3 O19A 17.5(3) . .
O20B Gd3 O19A 43.1(4) . .
O18 Gd3 O17 136.02(15) . .
O31 Gd3 O17 146.4(9) . .
O16 Gd3 O17 75.15(15) . .
O83 Gd3 O17 68.18(13) . .
O80 Gd3 O17 76.32(15) . .
O19B Gd3 O17 102.4(3) . .
O20B Gd3 O17 79.4(4) . .
O19A Gd3 O17 85.9(4) . .
O18 Gd3 O1W 75.2(3) . .
O31 Gd3 O1W 10.8(9) . .
O16 Gd3 O1W 128.7(3) . .
O83 Gd3 O1W 131.2(3) . .
O80 Gd3 O1W 83.0(3) . .
O19B Gd3 O1W 72.9(4) . .
O20B Gd3 O1W 72.7(5) . .
O19A Gd3 O1W 84.0(4) . .
O17 Gd3 O1W 148.3(3) . .
O18 Gd3 O20A 147.2(5) . .
O31 Gd3 O20A 70.3(10) . .
O16 Gd3 O20A 117.3(4) . .
O83 Gd3 O20A 136.3(4) . .
O80 Gd3 O20A 68.1(3) . .
O19B Gd3 O20A 62.9(4) . .
O20B Gd3 O20A 9.2(4) . .
O19A Gd3 O20A 51.9(3) . .
O17 Gd3 O20A 76.1(5) . .
O1W Gd3 O20A 74.0(5) . .
O18 Gd3 C64B 121.2(4) . .
O31 Gd3 C64B 62.1(10) . .
O16 Gd3 C64B 90.4(4) . .
O83 Gd3 C64B 157.3(4) . .
O80 Gd3 C64B 103.6(3) . .
O19B Gd3 C64B 26.8(3) . .
O20B Gd3 C64B 26.9(3) . .
O19A Gd3 C64B 18.9(4) . .
O17 Gd3 C64B 90.4(4) . .
O1W Gd3 C64B 71.3(5) . .
O20A Gd3 C64B 36.1(4) . .
C1 O2 Cu1 127.1(5) . .
O2 C1 O1 125.6(7) . .
O2 C1 C2 116.1(6) . .
O1 C1 C2 118.3(6) . .
C3 C2 C7 119.9(8) . .
C3 C2 C1 121.1(7) . .
C7 C2 C1 119.0(7) . .
C2 C3 C4 119.9(9) . .
C2 C3 H3 122(4) . .
C4 C3 H3 118(4) . .
C5 C4 C3 121.3(10) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 119.5(10) . .
C4 C5 H5 113(4) . .
C6 C5 H5 127(4) . .
C7 C6 C5 120.2(11) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 119.0(9) . .
C6 C7 H7 111(5) . .
C2 C7 H7 130(5) . .
C13 N1 C9 119.9(6) . .
C13 N1 Cu1 121.5(4) . .
C9 N1 Cu1 118.5(5) . .
C8 O3 Cu1 102.5(4) . .
C8 O3 H3O 102(9) . .
Cu1 O3 H3O 84(9) . .
C14 O4 Cu1 104.8(4) . .
C14 O4 Cu3 115.4(4) . .
Cu1 O4 Cu3 111.52(19) . .
C14 O4 H4O 106(5) . .
Cu1 O4 H4O 80(5) . .
Cu3 O4 H4O 131(5) . .
O3 C8 C9 113.3(6) . .
O3 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
O3 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
N1 C9 C10 121.0(8) . .
N1 C9 C8 116.7(6) . .
C10 C9 C8 122.4(8) . .
C9 C10 C11 119.3(9) . .
C9 C10 H10 114(6) . .
C11 C10 H10 125(6) . .
C12 C11 C10 118.7(9) . .
C12 C11 H11 128(6) . .
C10 C11 H11 112(6) . .
C11 C12 C13 120.5(10) . .
C11 C12 H12 117(6) . .
C13 C12 H12 119(6) . .
N1 C13 C12 120.5(8) . .
N1 C13 C14 117.1(6) . .
C12 C13 C14 122.4(8) . .
O4 C14 C13 113.3(6) . .
O4 C14 H14A 108.9 . .
C13 C14 H14A 108.9 . .
O4 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C15 O5 Cu1 122.7(4) . .
O6 C15 O5 124.4(6) . .
O6 C15 C16 118.4(6) . .
O5 C15 C16 117.2(6) . .
C17 C16 C21 117.5(8) . .
C17 C16 C15 119.7(7) . .
C21 C16 C15 122.6(7) . .
C16 C17 C18 121.0(9) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 119.6(9) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 120.6(9) . .
C18 C19 H19 124(5) . .
C20 C19 H19 115(5) . .
C19 C20 C21 118.9(9) . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
C20 C21 C16 122.1(8) . .
C20 C21 H21 121(6) . .
C16 C21 H21 116(6) . .
C27 N2 C23 124.1(5) . .
C27 N2 Cu2 117.4(4) . .
C23 N2 Cu2 118.0(4) . .
C22 O7 Cu1 116.8(3) . .
C22 O7 Cu2 114.3(3) . .
Cu1 O7 Cu2 128.6(2) . .
C28 O8 Cu2 113.2(3) . .
C28 O8 Cu4 118.2(3) . .
Cu2 O8 Cu4 100.28(15) . .
C28 O8 Gd1 127.9(3) . .
Cu2 O8 Gd1 96.88(14) . .
Cu4 O8 Gd1 95.37(12) . .
O7 C22 C23 110.6(5) . .
O7 C22 H22A 109.5 . .
C23 C22 H22A 109.5 . .
O7 C22 H22B 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
N2 C23 C24 118.8(6) . .
N2 C23 C22 112.8(5) . .
C24 C23 C22 128.4(6) . .
C23 C24 C25 119.5(6) . .
C23 C24 H24 123(5) . .
C25 C24 H24 117(5) . .
C24 C25 C26 120.4(6) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 117.7(6) . .
C27 C26 H26 119(4) . .
C25 C26 H26 123(4) . .
N2 C27 C26 119.5(5) . .
N2 C27 C28 114.1(5) . .
C26 C27 C28 126.4(6) . .
O8 C28 C27 110.4(5) . .
O8 C28 H28A 105(4) . .
C27 C28 H28A 117(4) . .
O8 C28 H28B 105(3) . .
C27 C28 H28B 112(3) . .
H28A C28 H28B 107(5) . .
C30 N3 C34 122.4(5) . .
C30 N3 Cu4 119.9(4) . .
C34 N3 Cu4 117.7(4) . .
C29 O9 Cu3 126.5(3) . .
C29 O9 Cu4 115.4(3) . .
Cu3 O9 Cu4 112.32(18) . .
C35 O10 Cu4 115.3(3) . .
C35 O10 Gd2 133.7(3) . .
Cu4 O10 Gd2 109.98(15) . .
O9 C29 C30 110.5(4) . .
O9 C29 H29A 106(4) . .
C30 C29 H29A 112(4) . .
O9 C29 H29B 117(4) . .
C30 C29 H29B 106(4) . .
H29A C29 H29B 105(6) . .
N3 C30 C31 119.5(5) . .
N3 C30 C29 113.4(5) . .
C31 C30 C29 127.1(5) . .
C32 C31 C30 118.9(5) . .
C32 C31 H31 125(3) . .
C30 C31 H31 116(3) . .
C31 C32 C33 120.3(5) . .
C31 C32 H32 116(3) . .
C33 C32 H32 123(3) . .
C34 C33 C32 118.0(5) . .
C34 C33 H33 117(4) . .
C32 C33 H33 125(4) . .
N3 C34 C33 120.7(5) . .
N3 C34 C35 112.7(5) . .
C33 C34 C35 126.6(5) . .
O10 C35 C34 111.0(4) . .
O10 C35 H35A 116(3) . .
C34 C35 H35A 101(3) . .
O10 C35 H35B 115(4) . .
C34 C35 H35B 112(4) . .
H35A C35 H35B 101(5) . .
C36 O11 Cu3 112.5(4) . .
O12 C36 O11 125.1(5) . .
O12 C36 C37 119.1(5) . .
O11 C36 C37 115.8(5) . .
C42 C37 C38 119.9(6) . .
C42 C37 C36 119.4(5) . .
C38 C37 C36 120.6(6) . .
C39 C38 C37 120.0(6) . .
C39 C38 H38 119(4) . .
C37 C38 H38 121(4) . .
C40 C39 C38 120.0(7) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.3(7) . .
C39 C40 H40 120(5) . .
C41 C40 H40 120(5) . .
C40 C41 C42 119.6(7) . .
C40 C41 H41 129(4) . .
C42 C41 H41 111(4) . .
C37 C42 C41 120.1(6) . .
C37 C42 H42 118(4) . .
C41 C42 H42 122(4) . .
C43 O13 Cu3 122.6(4) . .
C43 O14 Gd1 144.5(4) . .
O14 C43 O13 125.9(5) . .
O14 C43 C44 117.9(5) . .
O13 C43 C44 116.2(5) . .
C49 C44 C45 119.2(6) . .
C49 C44 C43 121.7(5) . .
C45 C44 C43 119.2(5) . .
C44 C45 C46 119.8(7) . .
C44 C45 H45 122(4) . .
C46 C45 H45 118(4) . .
C47 C46 C45 119.1(7) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C46 C47 C48 122.0(7) . .
C46 C47 H47 120(7) . .
C48 C47 H47 118(7) . .
C47 C48 C49 118.7(8) . .
C47 C48 H48 127(5) . .
C49 C48 H48 115(5) . .
C44 C49 C48 121.2(7) . .
C44 C49 H49 119(4) . .
C48 C49 H49 120(4) . .
C50 O15 Gd1 138.9(4) . .
C50 O16 Gd3 139.2(4) . .
O16 C50 O15 125.6(6) . .
O16 C50 C51 116.4(5) . .
O15 C50 C51 117.9(6) . .
C56 C51 C52 118.3(6) . .
C56 C51 C50 120.5(6) . .
C52 C51 C50 121.1(6) . .
C53 C52 C51 120.6(7) . .
C53 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C52 C53 C54 120.6(7) . .
C52 C53 H53 119.7 . .
C54 C53 H53 119.7 . .
C55 C54 C53 119.4(7) . .
C55 C54 H54 114(4) . .
C53 C54 H54 126(4) . .
C54 C55 C56 119.3(8) . .
C54 C55 H55 124(5) . .
C56 C55 H55 116(5) . .
C55 C56 C51 121.7(7) . .
C55 C56 H56 118(4) . .
C51 C56 H56 117(4) . .
C58 N4 C62 122.5(6) . .
C58 N4 Cu5 118.0(5) . .
C62 N4 Cu5 119.4(5) . .
C57 O17 Cu5 111.3(4) . .
C57 O17 Gd1 117.7(4) . .
Cu5 O17 Gd1 98.81(15) . .
C57 O17 Gd3 116.1(4) . .
Cu5 O17 Gd3 102.46(18) . .
Gd1 O17 Gd3 108.16(15) . .
C63 O18 Cu5 114.7(5) . 3_665
C63 O18 Gd3 124.7(5) . .
Cu5 O18 Gd3 111.2(2) 3_665 .
O17 C57 C58 110.7(6) . .
O17 C57 H57A 109.5 . .
C58 C57 H57A 109.5 . .
O17 C57 H57B 109.5 . .
C58 C57 H57B 109.5 . .
H57A C57 H57B 108.1 . .
N4 C58 C59 119.6(7) . .
N4 C58 C57 113.3(6) . .
C59 C58 C57 127.1(8) . .
C58 C59 C60 119.1(9) . .
C58 C59 H59 111(5) . .
C60 C59 H59 130(5) . .
C61 C60 C59 120.3(9) . .
C61 C60 H60 119.8 . .
C59 C60 H60 119.8 . .
C62 C61 C60 118.0(9) . .
C62 C61 H61 115(7) . .
C60 C61 H61 124(7) . .
N4 C62 C61 120.3(9) . .
N4 C62 C63 111.2(6) . 2_655
C61 C62 C63 128.4(8) . 2_655
O18 C63 C62 112.2(7) . 3_665
O18 C63 H63A 120(8) . .
C62 C63 H63A 114(8) 3_665 .
O18 C63 H63B 112(4) . .
C62 C63 H63B 104(4) 3_665 .
H63A C63 H63B 92(9) . .
C64A O19A Gd3 93.8(8) . .
C64A O20A Gd3 86.7(9) . .
O19A C64A O20A 127.2(12) . .
O19A C64A C65A 114.8(11) . .
O20A C64A C65A 118.0(12) . .
O19A C64A Gd3 60.3(7) . .
O20A C64A Gd3 67.2(8) . .
C65A C64A Gd3 172.6(13) . .
C70A C65A C66A 121.8(11) . .
C70A C65A C64A 119.3(12) . .
C66A C65A C64A 118.7(12) . .
C65A C66A C67A 119.0(14) . .
C68A C67A C66A 115.7(16) . .
C67A C68A C69A 125.7(16) . .
C68A C69A C70A 117.4(15) . .
C65A C70A C69A 119.0(13) . .
C64B O19B Gd3 91.1(8) . .
C64B O20B Gd3 89.3(9) . .
O19B C64B O20B 125.8(12) . .
O19B C64B C65B 115.3(11) . .
O20B C64B C65B 118.9(12) . .
O19B C64B Gd3 62.1(7) . .
O20B C64B Gd3 63.8(8) . .
C65B C64B Gd3 174.5(11) . .
C70B C65B C66B 120.6(11) . .
C70B C65B C64B 120.7(12) . .
C66B C65B C64B 118.7(12) . .
C65B C66B C67B 119.9(13) . .
C68B C67B C66B 116.2(15) . .
C67B C68B C69B 123.6(18) . .
C68B C69B C70B 115.6(17) . .
C65B C70B C69B 118.9(15) . .
Cu4 O21 Gd1 109.01(16) . .
Cu4 O21 Gd2 92.85(14) . .
Gd1 O21 Gd2 108.24(14) . .
Cu4 O21 H21O 114.8 . .
Gd1 O21 H21O 114.8 . .
Gd2 O21 H21O 114.8 . .
Cu2 O22 Cu3 112.0(2) . .
Cu2 O22 Gd1 94.63(17) . .
Cu3 O22 Gd1 112.2(2) . .
Cu2 O22 H22O 101(7) . .
Cu3 O22 H22O 107(7) . .
Gd1 O22 H22O 129(7) . .
O80 C80 O80 119.999(12) 2_655 .
O80 C80 O80 119.999(14) 2_655 3_665
O80 C80 O80 119.999(11) . 3_665
C80 O80 Gd3 108.8(3) . .
C80 O80 Gd3 83.7(2) . 2_655
Gd3 O80 Gd3 164.1(2) . 2_655
O82 C81 O83 116.4(5) . .
O82 C81 O81 123.0(5) . 3_665
O83 C81 O81 120.6(5) . 3_665
O82 C81 Gd1 60.8(3) . .
O83 C81 Gd1 55.6(3) . .
O81 C81 Gd1 175.3(4) 3_665 .
C81 O81 Cu5 123.4(3) 2_655 .
C81 O81 Gd1 136.8(3) 2_655 .
Cu5 O81 Gd1 99.79(14) . .
C81 O82 Gd2 143.9(3) . .
C81 O82 Gd1 93.3(3) . .
Gd2 O82 Gd1 117.59(14) . .
C81 O83 Gd3 140.8(3) . .
C81 O83 Gd1 98.6(3) . .
Gd3 O83 Gd1 114.85(15) . .
N81 C82 C83 168(2) . .
C85 C84 N82 173(3) . .
O3W N83 C86 65(2) . .
N83 C86 O3W 52.3(16) . .
N83 C86 C87 172(2) . .
O3W C86 C87 134(2) . .
O2W C87 C86 124.2(19) . .
N83 O3W C86 62.6(14) . .
O31 O1W C71 106(4) . .
O31 O1W Gd3 59(3) . .
C71 O1W Gd3 142.7(19) . .
O1W O31 C71 51(3) . .
O1W O31 Gd3 110(4) . .
C71 O31 Gd3 142.6(17) . .
O32 O32 O32 60.000(15) 2_655 3_665
O32 O32 C71 162(5) 2_655 .
O32 O32 C71 138(6) 3_665 .
O1W C71 O31 23(2) . .
O1W C71 O32 119(2) . .
O31 C71 O32 128.0(16) . .
O1W C71 C72 122.5(19) . .
O31 C71 C72 114.6(13) . .
O32 C71 C72 116.7(13) . .
C77 C72 C73 119.8(13) . .
C77 C72 C71 120.1(13) . .
C73 C72 C71 118.7(13) . .
C72 C73 C74 118.7(16) . .
C75 C74 C73 116.6(17) . .
C74 C75 C76 123.3(18) . .
C75 C76 C77 117.8(16) . .
C72 C77 C76 120.1(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.902(4) .
Cu1 O2 1.983(5) .
Cu1 N1 2.011(5) .
Cu1 O5 2.036(4) .
Cu1 O3 2.378(5) .
Cu1 O4 2.403(5) .
Cu2 N2 1.891(5) .
Cu2 O22 1.931(4) .
Cu2 O7 1.933(4) .
Cu2 O8 1.959(4) .
Cu2 Gd1 3.2632(8) .
Cu3 O9 1.942(4) .
Cu3 O22 1.944(4) .
Cu3 O13 1.949(4) .
Cu3 O11 1.952(4) .
Cu3 O4 2.429(5) .
Cu4 N3 1.908(4) .
Cu4 O21 1.922(4) .
Cu4 O10 1.942(4) .
Cu4 O9 2.003(4) .
Cu4 O8 2.340(4) .
Cu4 Gd1 3.4943(8) .
Cu4 Gd2 3.5087(7) .
Cu5 N4 1.885(6) .
Cu5 O18 1.925(4) 2_655
Cu5 O81 1.965(4) .
Cu5 O17 1.970(4) .
Cu5 Gd1 3.4001(10) .
Cu5 Gd3 3.4776(11) 2_655
Cu5 Gd3 3.5118(11) .
Gd1 O21 2.358(4) .
Gd1 O8 2.386(4) .
Gd1 O83 2.424(4) .
Gd1 O14 2.436(4) .
Gd1 O81 2.461(4) .
Gd1 O15 2.462(4) .
Gd1 O22 2.479(4) .
Gd1 O17 2.486(4) .
Gd1 O82 2.539(4) .
Gd1 C81 2.904(6) .
Gd2 O10 2.334(3) 2_655
Gd2 O10 2.334(3) 3_665
Gd2 O10 2.334(3) .
Gd2 O82 2.397(3) 2_655
Gd2 O82 2.397(3) 3_665
Gd2 O82 2.397(3) .
Gd2 O21 2.841(4) 2_655
Gd2 O21 2.841(4) .
Gd2 O21 2.841(4) 3_665
Gd2 Cu4 3.5087(7) 2_655
Gd2 Cu4 3.5087(8) 3_665
Gd3 O18 2.283(5) .
Gd3 O31 2.32(2) .
Gd3 O16 2.367(5) .
Gd3 O83 2.380(4) .
Gd3 O80 2.420(5) .
Gd3 O19B 2.423(11) .
Gd3 O20B 2.460(15) .
Gd3 O19A 2.464(12) .
Gd3 O17 2.513(4) .
Gd3 O1W 2.535(10) .
Gd3 O20A 2.612(16) .
Gd3 C64B 2.742(12) .
O1 C1 1.261(8) .
O2 C1 1.258(8) .
C1 C2 1.507(10) .
C2 C3 1.379(11) .
C2 C7 1.388(12) .
C3 C4 1.391(12) .
C3 H3 0.93(7) .
C4 C5 1.322(16) .
C4 H4 0.9500 .
C5 C6 1.414(15) .
C5 H5 1.19(8) .
C6 C7 1.380(13) .
C6 H6 0.9500 .
C7 H7 1.00(9) .
N1 C13 1.333(9) .
N1 C9 1.356(9) .
O3 C8 1.425(9) .
O3 H3O 0.77(11) .
O4 C14 1.430(8) .
O4 H4O 0.81(7) .
C8 C9 1.511(11) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.368(11) .
C10 C11 1.382(15) .
C10 H10 0.98(10) .
C11 C12 1.363(13) .
C11 H11 1.06(11) .
C12 C13 1.375(11) .
C12 H12 0.78(7) .
C13 C14 1.508(10) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
O5 C15 1.289(7) .
O6 C15 1.246(8) .
C15 C16 1.495(10) .
C16 C17 1.367(10) .
C16 C21 1.383(11) .
C17 C18 1.389(13) .
C17 H17 0.9500 .
C18 C19 1.361(14) .
C18 H18 0.9500 .
C19 C20 1.366(12) .
C19 H19 1.16(10) .
C20 C21 1.369(12) .
C20 H20 0.9500 .
C21 H21 0.83(8) .
N2 C27 1.336(8) .
N2 C23 1.342(8) .
O7 C22 1.428(7) .
O8 C28 1.428(7) .
C22 C23 1.518(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.369(9) .
C24 C25 1.394(10) .
C24 H24 0.75(6) .
C25 C26 1.399(9) .
C25 H25 0.9500 .
C26 C27 1.394(8) .
C26 H26 1.13(8) .
C27 C28 1.506(8) .
C28 H28A 1.04(8) .
C28 H28B 1.05(6) .
N3 C30 1.334(7) .
N3 C34 1.346(7) .
O9 C29 1.402(7) .
O10 C35 1.402(6) .
C29 C30 1.506(8) .
C29 H29A 0.82(6) .
C29 H29B 0.98(7) .
C30 C31 1.391(7) .
C31 C32 1.385(8) .
C31 H31 1.01(6) .
C32 C33 1.398(8) .
C32 H32 1.00(6) .
C33 C34 1.371(7) .
C33 H33 0.99(7) .
C34 C35 1.537(7) .
C35 H35A 1.02(6) .
C35 H35B 0.99(7) .
O11 C36 1.279(7) .
O12 C36 1.242(7) .
C36 C37 1.511(8) .
C37 C42 1.371(8) .
C37 C38 1.396(9) .
C38 C39 1.389(9) .
C38 H38 0.87(6) .
C39 C40 1.369(10) .
C39 H39 0.9500 .
C40 C41 1.389(10) .
C40 H40 0.82(7) .
C41 C42 1.398(9) .
C41 H41 1.02(8) .
C42 H42 0.90(7) .
O13 C43 1.262(7) .
O14 C43 1.260(7) .
C43 C44 1.505(7) .
C44 C49 1.368(9) .
C44 C45 1.389(8) .
C45 C46 1.403(9) .
C45 H45 1.07(8) .
C46 C47 1.357(12) .
C46 H46 0.9500 .
C47 C48 1.367(11) .
C47 H47 0.74(8) .
C48 C49 1.391(9) .
C48 H48 1.02(8) .
C49 H49 0.89(7) .
O15 C50 1.269(7) .
O16 C50 1.252(7) .
C50 C51 1.490(9) .
C51 C56 1.386(10) .
C51 C52 1.386(9) .
C52 C53 1.377(10) .
C52 H52 0.9500 .
C53 C54 1.392(11) .
C53 H53 0.9500 .
C54 C55 1.382(11) .
C54 H54 1.15(7) .
C55 C56 1.385(9) .
C55 H55 1.03(8) .
C56 H56 0.84(6) .
N4 C58 1.325(9) .
N4 C62 1.343(9) .
O17 C57 1.430(7) .
O18 C63 1.407(9) .
O18 Cu5 1.925(4) 3_665
C57 C58 1.510(10) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.364(10) .
C59 C60 1.383(13) .
C59 H59 0.94(8) .
C60 C61 1.381(16) .
C60 H60 0.9500 .
C61 C62 1.364(12) .
C61 H61 0.74(8) .
C62 C63 1.490(12) 2_655
C63 C62 1.490(12) 3_665
C63 H63A 0.70(9) .
C63 H63B 1.04(8) .
O19A C64A 1.237(14) .
O20A C64A 1.248(14) .
C64A C65A 1.525(13) .
C65A C70A 1.367(15) .
C65A C66A 1.377(15) .
C66A C67A 1.445(18) .
C67A C68A 1.35(2) .
C68A C69A 1.351(19) .
C69A C70A 1.424(17) .
O19B C64B 1.238(14) .
O20B C64B 1.240(14) .
C64B C65B 1.523(13) .
C65B C70B 1.368(16) .
C65B C66B 1.385(15) .
C66B C67B 1.439(16) .
C67B C68B 1.35(2) .
C68B C69B 1.37(2) .
C69B C70B 1.430(18) .
O21 H21O 1.0000 .
O22 H22O 0.59(6) .
C80 O80 1.270(5) 2_655
C80 O80 1.270(5) .
C80 O80 1.270(5) 3_665
O80 Gd3 2.943(5) 2_655
C81 O82 1.272(6) .
C81 O83 1.278(6) .
C81 O81 1.280(7) 3_665
O81 C81 1.280(7) 2_655
N81 C82 1.10(2) .
C82 C83 1.31(2) .
N82 C84 1.09(3) .
C84 C85 1.06(3) .
N83 O3W 1.012(18) .
N83 C86 1.13(2) .
C86 O3W 1.16(3) .
C86 C87 1.41(2) .
C87 O2W 1.12(2) .
O1W O31 0.51(3) .
O1W C71 1.00(2) .
O31 C71 1.241(15) .
O32 O32 1.08(3) 2_655
O32 O32 1.08(3) 3_665
O32 C71 1.251(15) .
C71 C72 1.530(14) .
C72 C77 1.373(16) .
C72 C73 1.382(16) .
C73 C74 1.435(18) .
C74 C75 1.36(2) .
C75 C76 1.37(2) .
C76 C77 1.411(18) .
