#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:52:49 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346281.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_4346281
loop_
_publ_author_name
'Dermitzaki, Despina'
'Raptopoulou, Catherine P.'
'Psycharis, Vassilis'
'Escuer, Albert'
'Perlepes, Spyros P.'
'Stamatatos, Theocharis C.'
_publ_section_title
;
 Nonemployed Simple Carboxylate Ions in Well-Investigated Areas of
 Heterometallic Carboxylate Cluster Chemistry: A New Family of
 {Cu(II)4Ln(III)8} Complexes Bearing tert-Butylacetate Bridging Ligands.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7555
_journal_page_last               7561
_journal_paper_doi               10.1021/acs.inorgchem.5b01179
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C131.2 H223.2 Cu4 Gd8 N9.4 O53.1'
_chemical_formula_weight         4294.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.3240(10)
_cell_angle_beta                 113.4450(10)
_cell_angle_gamma                99.8430(10)
_cell_formula_units_Z            1
_cell_length_a                   16.1708(3)
_cell_length_b                   17.2594(3)
_cell_length_c                   18.8906(3)
_cell_measurement_reflns_used    51577
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      71.99
_cell_measurement_theta_min      6.53
_cell_volume                     4719.34(15)
_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, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71127
_diffrn_reflns_theta_full        62.50
_diffrn_reflns_theta_max         62.50
_diffrn_reflns_theta_min         6.53
_exptl_absorpt_coefficient_mu    18.892
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2129
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         14336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0946P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                10524
_reflns_number_total             14336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01179_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        4719.33(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C131.20 H223.20 Cu4 Gd8 N9.40 O53.10'
_cod_database_code               4346281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.39773(9) -0.30099(7) -0.09725(8) 0.0448(4) Uani 1 1 d .
Cu2 Cu 0.71430(9) -0.10604(7) 0.21783(7) 0.0394(4) Uani 1 1 d .
Gd1 Gd 0.50183(4) -0.20308(3) 0.08726(3) 0.03450(18) Uani 1 1 d .
Gd2 Gd 0.66444(3) -0.04306(3) 0.04777(3) 0.03056(17) Uani 1 1 d .
Gd3 Gd 0.54615(3) 0.00469(3) 0.18903(3) 0.03068(17) Uani 1 1 d .
Gd4 Gd 0.69186(4) 0.21605(3) 0.29284(3) 0.03652(18) Uani 1 1 d .
O1 O 0.3129(4) -0.3087(3) -0.2061(3) 0.0513(19) Uani 1 1 d .
O2 O 0.4649(4) -0.3205(3) 0.0099(4) 0.0478(18) Uani 1 1 d .
N1 N 0.3340(5) -0.4071(4) -0.1077(5) 0.051(2) Uani 1 1 d .
C1 C 0.2486(7) -0.3808(6) -0.2347(6) 0.054(3) Uani 1 1 d .
H1A H 0.2526 -0.4058 -0.2814 0.070 Uiso 1 1 calc R
H1B H 0.1857 -0.3705 -0.2508 0.070 Uiso 1 1 calc R
C2 C 0.2637(7) -0.4361(6) -0.1763(6) 0.048(3) Uani 1 1 d .
C3 C 0.2165(8) -0.5147(5) -0.1868(6) 0.060(3) Uani 1 1 d .
H3 H 0.1670 -0.5379 -0.2352 0.078 Uiso 1 1 calc R
C4 C 0.2435(9) -0.5577(6) -0.1254(7) 0.077(4) Uani 1 1 d .
H4 H 0.2108 -0.6105 -0.1307 0.100 Uiso 1 1 calc R
C5 C 0.3181(8) -0.5246(6) -0.0555(7) 0.075(4) Uani 1 1 d .
H5 H 0.3383 -0.5555 -0.0143 0.097 Uiso 1 1 calc R
C6 C 0.3618(7) -0.4480(5) -0.0465(6) 0.054(3) Uani 1 1 d .
C7 C 0.4412(8) -0.3991(6) 0.0242(6) 0.075(4) Uani 1 1 d .
H7A H 0.4240 -0.3978 0.0689 0.097 Uiso 1 1 calc R
H7B H 0.4953 -0.4241 0.0379 0.097 Uiso 1 1 calc R
O3 O 0.6498(4) -0.1666(3) 0.0879(3) 0.0329(15) Uani 1 1 d .
O4 O 0.7194(4) 0.0062(3) -0.0499(3) 0.0366(16) Uani 1 1 d .
N2 N 0.7208(5) -0.1399(4) -0.0185(4) 0.040(2) Uani 1 1 d .
C8 C 0.6911(7) -0.2278(5) 0.0718(5) 0.045(3) Uani 1 1 d .
H8A H 0.6456 -0.2789 0.0554 0.058 Uiso 1 1 calc R
H8B H 0.7439 -0.2327 0.1199 0.058 Uiso 1 1 calc R
C9 C 0.7242(6) -0.2117(5) 0.0086(5) 0.036(2) Uani 1 1 d .
C10 C 0.7625(7) -0.2643(6) -0.0216(7) 0.060(3) Uani 1 1 d .
H10 H 0.7662 -0.3140 -0.0027 0.078 Uiso 1 1 calc R
C11 C 0.7949(8) -0.2479(7) -0.0765(7) 0.066(3) Uani 1 1 d .
H11 H 0.8196 -0.2849 -0.0972 0.086 Uiso 1 1 calc R
C12 C 0.7898(8) -0.1750(7) -0.1000(7) 0.071(4) Uani 1 1 d .
H12 H 0.8128 -0.1606 -0.1375 0.092 Uiso 1 1 calc R
C13 C 0.7532(7) -0.1221(6) -0.0719(5) 0.042(3) Uani 1 1 d .
C14 C 0.7476(6) -0.0418(5) -0.0963(5) 0.039(2) Uani 1 1 d .
H14A H 0.8088 -0.0148 -0.0923 0.051 Uiso 1 1 calc R
H14B H 0.7033 -0.0477 -0.1515 0.051 Uiso 1 1 calc R
O5 O 0.3435(4) -0.0901(3) -0.0398(3) 0.0349(15) Uani 1 1 d .
O6 O 0.3453(4) -0.2092(3) -0.0055(3) 0.0425(17) Uani 1 1 d .
C15 C 0.3009(6) -0.1602(5) -0.0402(5) 0.030(2) Uani 1 1 d .
C16 C 0.2002(6) -0.1783(6) -0.0840(6) 0.050(3) Uani 1 1 d .
H16A H 0.1868 -0.1952 -0.1392 0.060 Uiso 1 1 calc R
H16B H 0.1790 -0.1280 -0.0823 0.060 Uiso 1 1 calc R
C17 C 0.1403(7) -0.2408(6) -0.0601(6) 0.051(3) Uani 1 1 d .
C18 C 0.1616(9) -0.2234(10) 0.0242(7) 0.123(4) Uani 1 1 d .
H18A H 0.1454 -0.1729 0.0341 0.123 Uiso 1 1 calc R
H18B H 0.2275 -0.2198 0.0552 0.123 Uiso 1 1 calc R
H18C H 0.1258 -0.2661 0.0389 0.123 Uiso 1 1 calc R
C19 C 0.0384(6) -0.2390(8) -0.1048(7) 0.096(5) Uani 1 1 d .
H19A H 0.0314 -0.1838 -0.1067 0.096 Uiso 1 1 calc R
H19B H 0.0026 -0.2657 -0.0784 0.096 Uiso 1 1 calc R
H19C H 0.0159 -0.2664 -0.1580 0.096 Uiso 1 1 calc R
C20 C 0.1541(10) -0.3190(9) -0.0765(11) 0.137(4) Uani 1 1 d .
H20A H 0.1494 -0.3294 -0.1268 0.137 Uiso 1 1 d .
H20B H 0.1091 -0.3582 -0.0657 0.137 Uiso 1 1 d .
H20C H 0.2171 -0.3226 -0.0367 0.137 Uiso 1 1 d .
O7 O 0.4026(4) -0.0891(3) 0.1470(3) 0.0382(16) Uani 1 1 d .
O8 O 0.4101(4) -0.2142(4) 0.1626(4) 0.0503(19) Uani 1 1 d .
C21 C 0.3846(6) -0.1516(6) 0.1764(6) 0.042(3) Uani 1 1 d .
C22 C 0.3357(7) -0.1448(7) 0.2287(6) 0.059(3) Uani 1 1 d .
H22A H 0.2711 -0.1434 0.1950 0.070 Uiso 1 1 calc R
H22B H 0.3638 -0.0925 0.2617 0.070 Uiso 1 1 calc R
C23 C 0.3330(8) -0.2062(6) 0.2821(7) 0.059(3) Uani 1 1 d .
C24 C 0.2889(9) -0.1785(8) 0.3348(8) 0.098(4) Uani 1 1 d .
H24A H 0.3199 -0.1239 0.3596 0.098 Uiso 1 1 calc R
H24B H 0.2953 -0.2134 0.3749 0.098 Uiso 1 1 calc R
H24C H 0.2234 -0.1806 0.3034 0.098 Uiso 1 1 calc R
C25 C 0.2761(11) -0.2835(9) 0.2362(9) 0.122(5) Uani 1 1 d .
H25A H 0.2702 -0.3212 0.2716 0.122 Uiso 1 1 calc R
H25B H 0.3057 -0.3040 0.2050 0.122 Uiso 1 1 calc R
H25C H 0.2148 -0.2764 0.2016 0.122 Uiso 1 1 calc R
C26 C 0.4309(8) -0.2148(8) 0.3356(7) 0.090(4) Uani 1 1 d .
H26A H 0.4663 -0.1637 0.3674 0.090 Uiso 1 1 calc R
H26B H 0.4616 -0.2316 0.3037 0.090 Uiso 1 1 calc R
H26C H 0.4270 -0.2547 0.3697 0.090 Uiso 1 1 calc R
O9 O 0.5877(4) -0.2822(4) 0.1762(4) 0.0487(18) Uani 1 1 d .
O10 O 0.7269(5) -0.2064(4) 0.2587(4) 0.0511(19) Uani 1 1 d .
C27 C 0.6652(8) -0.2709(6) 0.2321(6) 0.052(3) Uani 1 1 d .
C28 C 0.6871(8) -0.3449(6) 0.2739(7) 0.067(4) Uani 1 1 d .
H28A H 0.6674 -0.3919 0.2339 0.081 Uiso 1 1 calc R
H28B H 0.7547 -0.3367 0.3036 0.081 Uiso 1 1 calc R
C29 C 0.6419(7) -0.3626(6) 0.3286(7) 0.059(3) Uani 1 1 d .
C30 C 0.5381(8) -0.3906(6) 0.2808(7) 0.073(4) Uani 1 1 d .
H30A H 0.5264 -0.4373 0.2433 0.073 Uiso 1 1 calc R
H30B H 0.5133 -0.3480 0.2527 0.073 Uiso 1 1 calc R
H30C H 0.5080 -0.4046 0.3156 0.073 Uiso 1 1 calc R
C31 C 0.6808(9) -0.4287(7) 0.3717(8) 0.103(5) Uani 1 1 d .
H31A H 0.6731 -0.4737 0.3339 0.103 Uiso 1 1 calc R
H31B H 0.6479 -0.4458 0.4037 0.103 Uiso 1 1 calc R
H31C H 0.7465 -0.4093 0.4051 0.103 Uiso 1 1 calc R
C32 C 0.6587(9) -0.2906(7) 0.3863(7) 0.087(4) Uani 1 1 d .
H32A H 0.6255 -0.3043 0.4190 0.087 Uiso 1 1 calc R
H32B H 0.6365 -0.2472 0.3580 0.087 Uiso 1 1 calc R
H32C H 0.7249 -0.2738 0.4193 0.087 Uiso 1 1 calc R
O11 O 0.8242(4) -0.0280(4) 0.1255(3) 0.0437(17) Uani 1 1 d .
O12 O 0.8441(4) -0.0787(4) 0.2369(3) 0.0462(18) Uani 1 1 d .
C33 C 0.8737(6) -0.0415(6) 0.1923(6) 0.040(3) Uani 1 1 d .
C34 C 0.9763(6) -0.0162(7) 0.2204(6) 0.054(3) Uani 1 1 d .
H34A H 0.9915 0.0425 0.2266 0.065 Uiso 1 1 calc R
H34B H 1.0047 -0.0316 0.2731 0.065 Uiso 1 1 calc R
C35 C 1.0231(7) -0.0461(7) 0.1737(7) 0.062(3) Uani 1 1 d .
C36 C 0.9955(12) -0.1367(11) 0.1575(12) 0.148(6) Uani 1 1 d .
H36A H 0.9678 -0.1531 0.1010 0.148 Uiso 1 1 d .
H36B H 0.9524 -0.1559 0.1795 0.148 Uiso 1 1 d .
H36C H 1.0517 -0.1581 0.1812 0.148 Uiso 1 1 d .
C37 C 1.0004(9) -0.0149(11) 0.0965(7) 0.145(4) Uani 1 1 d .
H37A H 1.0457 -0.0239 0.0764 0.145 Uiso 1 1 calc R
H37B H 1.0021 0.0422 0.1038 0.145 Uiso 1 1 calc R
H37C H 0.9386 -0.0427 0.0594 0.145 Uiso 1 1 calc R
C38 C 1.1264(7) -0.0226(8) 0.2201(6) 0.084(4) Uani 1 1 d .
H38A H 1.1573 -0.0403 0.1887 0.084 Uiso 1 1 calc R
H38B H 1.1439 -0.0476 0.2677 0.084 Uiso 1 1 calc R
H38C H 1.1450 0.0353 0.2338 0.084 Uiso 1 1 calc R
O13 O 0.6629(4) 0.0806(3) 0.3145(3) 0.0398(17) Uani 1 1 d .
O14 O 0.5749(4) -0.0271(4) 0.3251(3) 0.0462(18) Uani 1 1 d .
C39 C 0.6424(7) 0.0310(6) 0.3570(5) 0.041(3) Uani 1 1 d .
C40 C 0.6983(6) 0.0432(6) 0.4427(5) 0.045(3) Uani 1 1 d .
H40A H 0.6611 0.0136 0.4672 0.054 Uiso 1 1 calc R
H40B H 0.7101 0.1002 0.4621 0.054 Uiso 1 1 calc R
C41 C 0.7905(7) 0.0177(6) 0.4701(5) 0.045(3) Uani 1 1 d .
C42 C 0.8337(8) 0.0283(7) 0.5569(6) 0.085(4) Uani 1 1 d .
H42A H 0.7940 -0.0059 0.5756 0.085 Uiso 1 1 calc R
H42B H 0.8415 0.0839 0.5771 0.085 Uiso 1 1 calc R
H42C H 0.8941 0.0138 0.5750 0.085 Uiso 1 1 calc R
C43 C 0.7734(8) -0.0700(7) 0.4398(7) 0.086(4) Uani 1 1 d .
H43A H 0.7580 -0.0762 0.3838 0.086 Uiso 1 1 calc R
H43B H 0.7221 -0.0998 0.4489 0.086 Uiso 1 1 calc R
H43C H 0.8291 -0.0903 0.4672 0.086 Uiso 1 1 calc R
C44 C 0.8565(8) 0.0626(7) 0.4403(6) 0.082(4) Uani 1 1 d .
H44A H 0.8292 0.0527 0.3832 0.082 Uiso 1 1 calc R
H44B H 0.9148 0.0445 0.4609 0.082 Uiso 1 1 calc R
H44C H 0.8680 0.1196 0.4575 0.082 Uiso 1 1 calc R
O15 O 0.8598(4) 0.2606(4) 0.3444(4) 0.057(2) Uani 1 1 d .
O16 O 0.7987(4) 0.1522(4) 0.2595(3) 0.0482(18) Uani 1 1 d .
C45 C 0.8688(6) 0.2018(6) 0.3083(5) 0.037(2) Uani 1 1 d .
C46 C 0.9584(6) 0.1870(6) 0.3162(6) 0.048(3) Uani 1 1 d .
H46A H 0.9574 0.1828 0.2634 0.058 Uiso 1 1 calc R
H46B H 0.9621 0.1340 0.3332 0.058 Uiso 1 1 calc R
C47 C 1.0512(8) 0.2459(7) 0.3718(6) 0.065(3) Uani 1 1 d .
C48 C 1.0579(8) 0.2476(9) 0.4560(6) 0.106(5) Uani 1 1 d .
H48A H 1.0003 0.2572 0.4569 0.106 Uiso 1 1 calc R
H48B H 1.1094 0.2901 0.4905 0.106 Uiso 1 1 calc R
H48C H 1.0683 0.1965 0.4739 0.106 Uiso 1 1 calc R
C49 C 1.1346(8) 0.2194(8) 0.3708(8) 0.092(5) Uani 1 1 d .
H49A H 1.1371 0.2254 0.3204 0.092 Uiso 1 1 calc R
H49B H 1.1307 0.1635 0.3788 0.092 Uiso 1 1 calc R
H49C H 1.1904 0.2519 0.4125 0.092 Uiso 1 1 calc R
C50 C 1.0514(8) 0.3297(7) 0.3497(8) 0.085(4) Uani 1 1 d .
H50A H 0.9996 0.3485 0.3542 0.085 Uiso 1 1 calc R
H50B H 1.0453 0.3289 0.2959 0.085 Uiso 1 1 calc R
H50C H 1.1095 0.3654 0.3848 0.085 Uiso 1 1 calc R
O17 O 0.7344(5) 0.2343(4) 0.4325(4) 0.063(2) Uani 1 1 d .
O18 O 0.7074(5) 0.3380(4) 0.3709(4) 0.054(2) Uani 1 1 d .
C51 C 0.7319(8) 0.3072(7) 0.4320(7) 0.054(3) Uani 1 1 d .
C52 C 0.7587(9) 0.3530(7) 0.5109(7) 0.095(5) Uani 1 1 d .
H52A H 0.7175 0.3908 0.5049 0.114 Uiso 1 1 calc R
H52B H 0.7471 0.3152 0.5450 0.114 Uiso 1 1 calc R
C53 C 0.8535(9) 0.3974(7) 0.5504(6) 0.074(4) Uani 1 1 d .
C54 C 0.9132(14) 0.3417(12) 0.5615(11) 0.262(4) Uani 1 1 d .
H54A H 0.9730 0.3690 0.5642 0.262 Uiso 1 1 calc R
H54B H 0.8851 0.2985 0.5177 0.262 Uiso 1 1 calc R
H54C H 0.9222 0.3199 0.6102 0.262 Uiso 1 1 calc R
C55 C 0.8707(14) 0.4631(13) 0.5039(9) 0.198(9) Uani 1 1 d .
H55A H 0.8138 0.4811 0.4772 0.198 Uiso 1 1 d .
H55B H 0.8935 0.4437 0.4679 0.198 Uiso 1 1 d .
H55C H 0.9177 0.5078 0.5417 0.198 Uiso 1 1 d .
C56 C 0.8753(11) 0.4423(7) 0.6305(7) 0.130(6) Uani 1 1 d .
H56A H 0.8383 0.4830 0.6238 0.130 Uiso 1 1 calc R
H56B H 0.9410 0.4677 0.6557 0.130 Uiso 1 1 calc R
H56C H 0.8606 0.4049 0.6630 0.130 Uiso 1 1 calc R
O19 O 0.4605(4) 0.0778(4) 0.2356(3) 0.0401(16) Uani 1 1 d .
O20 O 0.5423(5) 0.2004(4) 0.2873(4) 0.0486(18) Uani 1 1 d .
C57 C 0.4729(7) 0.1429(6) 0.2723(5) 0.039(2) Uani 1 1 d .
C58 C 0.4033(7) 0.1612(6) 0.3020(6) 0.058(3) Uani 1 1 d .
H58A H 0.3431 0.1257 0.2691 0.070 Uiso 1 1 calc R
H58B H 0.3964 0.2163 0.2941 0.070 Uiso 1 1 calc R
C59 C 0.4240(8) 0.1529(8) 0.3882(6) 0.067(3) Uani 1 1 d .
C60 C 0.4283(13) 0.0644(13) 0.3978(10) 0.151(6) Uani 1 1 d .
H60A H 0.4922 0.0587 0.4125 0.151 Uiso 1 1 d .
H60B H 0.3875 0.0308 0.3498 0.151 Uiso 1 1 d .
H60C H 0.4100 0.0508 0.4402 0.151 Uiso 1 1 d .
C61 C 0.3527(8) 0.1679(8) 0.4126(8) 0.088(4) Uani 1 1 d .
H61A H 0.2925 0.1374 0.3751 0.088 Uiso 1 1 calc R
H61B H 0.3520 0.2247 0.4149 0.088 Uiso 1 1 calc R
H61C H 0.3656 0.1519 0.4642 0.088 Uiso 1 1 calc R
C62 C 0.5175(13) 0.2050(13) 0.4415(9) 0.178(7) Uani 1 1 d .
H62A H 0.5668 0.1890 0.4366 0.178 Uiso 1 1 d .
H62B H 0.5225 0.2106 0.4954 0.178 Uiso 1 1 d .
H62C H 0.5162 0.2622 0.4264 0.178 Uiso 1 1 d .
O21 O 0.5280(4) -0.0696(3) 0.0687(3) 0.0306(14) Uani 1 1 d .
H21 H 0.4746 -0.0588 0.0233 0.040 Uiso 1 1 calc R
O22 O 0.5910(4) -0.1210(3) 0.2105(3) 0.0361(16) Uani 1 1 d .
H22 H 0.5829 -0.1435 0.2555 0.047 Uiso 1 1 calc R
O23 O 0.6905(4) -0.0029(3) 0.1824(3) 0.0348(15) Uani 1 1 d .
H23 H 0.7421 0.0440 0.2107 0.045 Uiso 1 1 calc R
N3 N 0.5266(6) 0.1411(6) 0.1060(5) 0.062(3) Uani 1 1 d .
O24 O 0.5954(4) 0.1400(3) 0.1695(3) 0.0290(14) Uani 1 1 d .
O25 O 0.5187(4) 0.2005(3) 0.0671(3) 0.0333(15) Uani 1 1 d .
O26 O 0.4629(4) 0.0755(3) 0.0787(3) 0.0296(14) Uani 1 1 d .
N1A N 0.4647(11) 0.4153(11) 0.1159(9) 0.098(6) Uani 0.70 1 d P
C1A C 0.4779(11) 0.3941(9) 0.1697(11) 0.052(4) Uani 0.70 1 d P
C2A C 0.4987(13) 0.3666(11) 0.2439(12) 0.096(7) Uani 0.70 1 d P
N2A N 0.9170(12) 0.7052(9) 0.2415(9) 0.170(8) Uani 1 1 d .
C3A C 0.9267(9) 0.7484(11) 0.2945(10) 0.101(6) Uani 1 1 d .
C4A C 0.9393(9) 0.8048(7) 0.3588(7) 0.078(4) Uani 1 1 d .
O1W O 0.2397 0.4257 0.2566 0.137 Uiso 0.20 1 d P
O2W O 0.4012 0.4606 0.4237 0.116 Uiso 0.15 1 d P
O1M O 0.9597 0.6184 0.0547 0.126 Uiso 0.20 1 d P
C1M C 1.0014 0.5838 0.1374 0.077 Uiso 0.20 1 d P
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
N1 Cu1 O25 167.5(3) . 2_655
N1 Cu1 O1 83.2(3) . .
O25 Cu1 O1 108.7(2) 2_655 .
N1 Cu1 O2 82.2(3) . .
O25 Cu1 O2 85.9(2) 2_655 .
O1 Cu1 O2 165.3(3) . .
N1 Cu1 Gd1 115.2(3) . .
O25 Cu1 Gd1 55.76(16) 2_655 .
O1 Cu1 Gd1 150.69(19) . .
O2 Cu1 Gd1 39.90(18) . .
O22 Cu2 O10 90.4(3) . .
O22 Cu2 O12 172.0(3) . .
O10 Cu2 O12 92.5(3) . .
O22 Cu2 O23 83.3(2) . .
O10 Cu2 O23 172.8(3) . .
O12 Cu2 O23 93.3(2) . .
O22 Cu2 O3 87.0(2) . .
O10 Cu2 O3 93.1(2) . .
O12 Cu2 O3 100.3(2) . .
O23 Cu2 O3 90.1(2) . .
O22 Cu2 Gd2 94.79(16) . .
O10 Cu2 Gd2 136.9(2) . .
O12 Cu2 Gd2 88.18(18) . .
O23 Cu2 Gd2 47.77(17) . .
O3 Cu2 Gd2 44.66(14) . .
O22 Cu2 Gd1 43.53(17) . .
O10 Cu2 Gd1 86.3(2) . .
O12 Cu2 Gd1 144.1(2) . .
O23 Cu2 Gd1 91.51(15) . .
O3 Cu2 Gd1 44.11(14) . .
Gd2 Cu2 Gd1 69.29(3) . .
O22 Cu2 Gd3 41.70(16) . .
O10 Cu2 Gd3 130.8(2) . .
O12 Cu2 Gd3 133.36(19) . .
O23 Cu2 Gd3 42.37(17) . .
O3 Cu2 Gd3 94.31(14) . .
Gd2 Cu2 Gd3 72.00(3) . .
Gd1 Cu2 Gd3 66.82(3) . .
O2 Gd1 O21 134.3(2) . .
O2 Gd1 O3 94.1(2) . .
O21 Gd1 O3 70.84(19) . .
O2 Gd1 O9 78.1(2) . .
O21 Gd1 O9 134.87(19) . .
O3 Gd1 O9 77.5(2) . .
O2 Gd1 O22 149.82(19) . .
O21 Gd1 O22 70.08(18) . .
O3 Gd1 O22 76.5(2) . .
O9 Gd1 O22 71.90(19) . .
O2 Gd1 O6 76.3(2) . .
O21 Gd1 O6 85.18(18) . .
O3 Gd1 O6 135.62(19) . .
O9 Gd1 O6 139.0(2) . .
O22 Gd1 O6 130.1(2) . .
O2 Gd1 O8 108.2(2) . .
O21 Gd1 O8 106.5(2) . .
O3 Gd1 O8 147.2(2) . .
O9 Gd1 O8 83.7(2) . .
O22 Gd1 O8 72.2(2) . .
O6 Gd1 O8 74.6(2) . .
O2 Gd1 O25 61.51(19) . 2_655
O21 Gd1 O25 72.76(17) . 2_655
O3 Gd1 O25 71.50(17) . 2_655
O9 Gd1 O25 125.8(2) . 2_655
O22 Gd1 O25 137.01(17) . 2_655
O6 Gd1 O25 65.83(19) . 2_655
O8 Gd1 O25 140.36(18) . 2_655
O2 Gd1 Cu2 127.38(16) . .
O21 Gd1 Cu2 69.80(12) . .
O3 Gd1 Cu2 43.70(13) . .
O9 Gd1 Cu2 65.08(15) . .
O22 Gd1 Cu2 33.32(15) . .
O6 Gd1 Cu2 153.59(13) . .
O8 Gd1 Cu2 103.87(15) . .
O25 Gd1 Cu2 112.24(12) 2_655 .
O2 Gd1 Cu1 33.67(14) . .
O21 Gd1 Cu1 103.19(13) . .
O3 Gd1 Cu1 95.77(14) . .
O9 Gd1 Cu1 111.32(16) . .
O22 Gd1 Cu1 170.95(14) . .
O6 Gd1 Cu1 53.24(15) . .
O8 Gd1 Cu1 116.16(15) . .
O25 Gd1 Cu1 34.16(11) 2_655 .
Cu2 Gd1 Cu1 139.41(4) . .
O2 Gd1 Gd3 171.67(14) . .
O21 Gd1 Gd3 38.41(13) . .
O3 Gd1 Gd3 86.50(14) . .
O9 Gd1 Gd3 110.09(15) . .
O22 Gd1 Gd3 38.23(12) . .
O6 Gd1 Gd3 97.46(14) . .
O8 Gd1 Gd3 74.99(17) . .
O25 Gd1 Gd3 111.01(11) 2_655 .
Cu2 Gd1 Gd3 57.62(2) . .
Cu1 Gd1 Gd3 138.00(3) . .
O2 Gd1 Gd2 113.14(17) . .
O21 Gd1 Gd2 36.48(14) . .
O3 Gd1 Gd2 35.18(13) . .
O9 Gd1 Gd2 109.99(16) . .
O22 Gd1 Gd2 75.17(14) . .
O6 Gd1 Gd2 109.34(14) . .
O8 Gd1 Gd2 138.28(17) . .
O25 Gd1 Gd2 62.10(11) 2_655 .
Cu2 Gd1 Gd2 54.04(2) . .
Cu1 Gd1 Gd2 95.82(3) . .
Gd3 Gd1 Gd2 63.289(14) . .
O3 Gd2 O5 159.0(2) . 2_655
O3 Gd2 O21 71.34(19) . .
O5 Gd2 O21 91.4(2) 2_655 .
O3 Gd2 O11 85.52(19) . .
O5 Gd2 O11 99.7(2) 2_655 .
O21 Gd2 O11 135.85(19) . .
O3 Gd2 O26 98.04(18) . 2_655
O5 Gd2 O26 87.94(18) 2_655 2_655
O21 Gd2 O26 73.08(19) . 2_655
O11 Gd2 O26 149.1(2) . 2_655
O3 Gd2 O23 80.52(19) . .
O5 Gd2 O23 81.64(18) 2_655 .
O21 Gd2 O23 66.90(18) . .
O11 Gd2 O23 72.7(2) . .
O26 Gd2 O23 138.20(19) 2_655 .
O3 Gd2 O4 131.2(2) . .
O5 Gd2 O4 69.8(2) 2_655 .
O21 Gd2 O4 140.35(18) . .
O11 Gd2 O4 82.91(19) . .
O26 Gd2 O4 71.67(18) 2_655 .
O23 Gd2 O4 138.52(18) . .
O3 Gd2 N2 68.0(2) . .
O5 Gd2 N2 133.1(2) 2_655 .
O21 Gd2 N2 126.3(2) . .
O11 Gd2 N2 73.6(2) . .
O26 Gd2 N2 79.4(2) 2_655 .
O23 Gd2 N2 135.0(2) . .
O4 Gd2 N2 63.3(2) . .
O3 Gd2 Cu2 45.53(14) . .
O5 Gd2 Cu2 118.41(14) 2_655 .
O21 Gd2 Cu2 71.67(12) . .
O11 Gd2 Cu2 65.43(14) . .
O26 Gd2 Cu2 135.89(14) 2_655 .
O23 Gd2 Cu2 36.92(12) . .
O4 Gd2 Cu2 147.97(13) . .
N2 Gd2 Cu2 101.14(17) . .
O3 Gd2 Gd1 36.11(14) . .
O5 Gd2 Gd1 127.46(15) 2_655 .
O21 Gd2 Gd1 36.05(13) . .
O11 Gd2 Gd1 117.03(14) . .
O26 Gd2 Gd1 79.23(13) 2_655 .
O23 Gd2 Gd1 75.65(13) . .
O4 Gd2 Gd1 145.81(13) . .
N2 Gd2 Gd1 94.45(18) . .
Cu2 Gd2 Gd1 56.67(2) . .
O3 Gd2 Gd3 82.63(15) . .
O5 Gd2 Gd3 76.37(15) 2_655 .
O21 Gd2 Gd3 34.52(13) . .
O11 Gd2 Gd3 107.44(15) . .
O26 Gd2 Gd3 103.42(14) 2_655 .
O23 Gd2 Gd3 34.79(13) . .
O4 Gd2 Gd3 145.92(14) . .
N2 Gd2 Gd3 150.51(18) . .
Cu2 Gd2 Gd3 56.19(3) . .
Gd1 Gd2 Gd3 58.159(13) . .
O19 Gd3 O7 78.9(2) . .
O19 Gd3 O22 134.0(2) . .
O7 Gd3 O22 76.08(19) . .
O19 Gd3 O23 148.39(19) . .
O7 Gd3 O23 132.6(2) . .
O22 Gd3 O23 64.98(19) . .
O19 Gd3 O21 138.79(18) . .
O7 Gd3 O21 75.0(2) . .
O22 Gd3 O21 68.49(18) . .
O23 Gd3 O21 66.42(18) . .
O19 Gd3 O24 76.8(2) . .
O7 Gd3 O24 136.16(17) . .
O22 Gd3 O24 144.23(18) . .
O23 Gd3 O24 79.41(18) . .
O21 Gd3 O24 101.13(18) . .
O19 Gd3 O13 76.0(2) . .
O7 Gd3 O13 136.1(2) . .
O22 Gd3 O13 96.70(18) . .
O23 Gd3 O13 76.6(2) . .
O21 Gd3 O13 143.07(19) . .
O24 Gd3 O13 70.71(18) . .
O19 Gd3 O26 74.86(19) . .
O7 Gd3 O26 85.95(18) . .
O22 Gd3 O26 139.61(18) . .
O23 Gd3 O26 106.33(18) . .
O21 Gd3 O26 72.04(17) . .
O24 Gd3 O26 52.70(17) . .
O13 Gd3 O26 120.48(18) . .
O19 Gd3 O14 72.8(2) . .
O7 Gd3 O14 86.07(19) . .
O22 Gd3 O14 67.6(2) . .
O23 Gd3 O14 102.13(19) . .
O21 Gd3 O14 135.12(19) . .
O24 Gd3 O14 119.91(18) . .
O13 Gd3 O14 52.3(2) . .
O26 Gd3 O14 147.6(2) . .
O19 Gd3 C39 73.8(2) . .
O7 Gd3 C39 111.3(3) . .
O22 Gd3 C39 80.3(2) . .
O23 Gd3 C39 88.4(2) . .
O21 Gd3 C39 145.8(2) . .
O24 Gd3 C39 96.1(2) . .
O13 Gd3 C39 26.5(2) . .
O26 Gd3 C39 140.1(2) . .
O14 Gd3 C39 25.9(2) . .
O19 Gd3 N3 74.1(2) . .
O7 Gd3 N3 111.8(2) . .
O22 Gd3 N3 151.5(2) . .
O23 Gd3 N3 92.9(2) . .
O21 Gd3 N3 86.6(2) . .
O24 Gd3 N3 25.8(2) . .
O13 Gd3 N3 95.2(2) . .
O26 Gd3 N3 26.86(19) . .
O14 Gd3 N3 138.2(2) . .
C39 Gd3 N3 118.7(3) . .
O19 Gd3 Cu2 151.94(13) . .
O7 Gd3 Cu2 106.27(14) . .
O22 Gd3 Cu2 31.91(14) . .
O23 Gd3 Cu2 33.63(12) . .
O21 Gd3 Cu2 67.49(12) . .
O24 Gd3 Cu2 112.34(13) . .
O13 Gd3 Cu2 82.15(14) . .
O26 Gd3 Cu2 132.35(14) . .
O14 Gd3 Cu2 79.95(15) . .
C39 Gd3 Cu2 78.75(18) . .
N3 Gd3 Cu2 125.85(19) . .
O1 Gd4 O20 100.6(2) 2_655 .
O1 Gd4 O24 77.02(19) 2_655 .
O20 Gd4 O24 75.4(2) . .
O1 Gd4 O13 149.3(2) 2_655 .
O20 Gd4 O13 78.7(2) . .
O24 Gd4 O13 73.11(18) . .
O1 Gd4 O18 78.2(2) 2_655 .
O20 Gd4 O18 79.7(2) . .
O24 Gd4 O18 140.6(2) . .
O13 Gd4 O18 130.8(2) . .
O1 Gd4 O17 131.0(2) 2_655 .
O20 Gd4 O17 82.5(2) . .
O24 Gd4 O17 147.6(2) . .
O13 Gd4 O17 79.6(2) . .
O18 Gd4 O17 54.0(2) . .
O1 Gd4 O15 85.3(2) 2_655 .
O20 Gd4 O15 158.8(2) . .
O24 Gd4 O15 125.8(2) . .
O13 Gd4 O15 106.5(2) . .
O18 Gd4 O15 81.7(2) . .
O17 Gd4 O15 78.4(2) . .
O1 Gd4 O16 92.9(2) 2_655 .
O20 Gd4 O16 145.4(2) . .
O24 Gd4 O16 76.87(19) . .
O13 Gd4 O16 73.7(2) . .
O18 Gd4 O16 134.6(2) . .
O17 Gd4 O16 112.0(2) . .
O15 Gd4 O16 53.1(2) . .
O1 Gd4 C51 104.2(3) 2_655 .
O20 Gd4 C51 80.9(3) . .
O24 Gd4 C51 156.0(3) . .
O13 Gd4 C51 105.9(3) . .
O18 Gd4 C51 26.8(3) . .
O17 Gd4 C51 27.3(3) . .
O15 Gd4 C51 77.9(3) . .
O16 Gd4 C51 126.5(3) . .
O1 Gd4 C45 90.4(2) 2_655 .
O20 Gd4 C45 167.7(2) . .
O24 Gd4 C45 102.3(2) . .
O13 Gd4 C45 89.1(2) . .
O18 Gd4 C45 108.1(3) . .
O17 Gd4 C45 94.3(3) . .
O15 Gd4 C45 26.4(2) . .
O16 Gd4 C45 26.8(2) . .
C51 Gd4 C45 101.6(3) . .
O1 Gd4 Gd3 113.19(15) 2_655 .
O20 Gd4 Gd3 69.32(16) . .
O24 Gd4 Gd3 36.17(13) . .
O13 Gd4 Gd3 37.41(13) . .
O18 Gd4 Gd3 148.30(17) . .
O17 Gd4 Gd3 113.47(17) . .
O15 Gd4 Gd3 127.17(16) . .
O16 Gd4 Gd3 76.03(15) . .
C51 Gd4 Gd3 135.4(2) . .
C45 Gd4 Gd3 101.5(2) . .
C1 O1 Cu1 113.6(5) . .
C1 O1 Gd4 117.6(5) . 2_655
Cu1 O1 Gd4 128.7(3) . 2_655
C7 O2 Cu1 115.0(5) . .
C7 O2 Gd1 130.1(6) . .
Cu1 O2 Gd1 106.4(2) . .
C2 N1 C6 124.4(8) . .
C2 N1 Cu1 116.6(6) . .
C6 N1 Cu1 119.0(6) . .
O1 C1 C2 112.1(8) . .
O1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
O1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
N1 C2 C3 118.2(9) . .
N1 C2 C1 114.3(8) . .
C3 C2 C1 127.3(9) . .
C4 C3 C2 118.4(10) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C3 C4 C5 120.7(10) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 119.6(10) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
N1 C6 C5 118.5(9) . .
N1 C6 C7 112.6(8) . .
C5 C6 C7 128.9(9) . .
O2 C7 C6 111.0(7) . .
O2 C7 H7A 109.4 . .
C6 C7 H7A 109.4 . .
O2 C7 H7B 109.4 . .
C6 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C8 O3 Gd2 124.1(5) . .
C8 O3 Cu2 115.7(5) . .
Gd2 O3 Cu2 89.8(2) . .
C8 O3 Gd1 118.2(5) . .
Gd2 O3 Gd1 108.7(2) . .
Cu2 O3 Gd1 92.2(2) . .
C14 O4 Gd2 124.1(5) . .
C13 N2 C9 120.4(9) . .
C13 N2 Gd2 123.8(6) . .
C9 N2 Gd2 115.6(6) . .
O3 C8 C9 112.1(7) . .
O3 C8 H8A 109.2 . .
C9 C8 H8A 109.2 . .
O3 C8 H8B 109.2 . .
C9 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
N2 C9 C10 117.4(9) . .
N2 C9 C8 118.6(8) . .
C10 C9 C8 123.9(9) . .
C11 C10 C9 123.3(10) . .
C11 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
C10 C11 C12 115.7(11) . .
C10 C11 H11 122.1 . .
C12 C11 H11 122.1 . .
C13 C12 C11 122.8(11) . .
C13 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
N2 C13 C12 120.4(10) . .
N2 C13 C14 116.0(9) . .
C12 C13 C14 123.6(10) . .
O4 C14 C13 112.3(8) . .
O4 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
O4 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C15 O5 Gd2 146.5(6) . 2_655
C15 O6 Gd1 135.4(5) . .
O6 C15 O5 120.0(8) . .
O6 C15 C16 123.5(8) . .
O5 C15 C16 116.5(8) . .
C15 C16 C17 119.7(8) . .
C15 C16 H16A 107.4 . .
C17 C16 H16A 107.4 . .
C15 C16 H16B 107.4 . .
C17 C16 H16B 107.4 . .
H16A C16 H16B 106.9 . .
C20 C17 C18 109.7(12) . .
C20 C17 C19 109.1(11) . .
C18 C17 C19 106.5(11) . .
C20 C17 C16 110.5(11) . .
C18 C17 C16 111.0(9) . .
C19 C17 C16 109.8(8) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 112.3 . .
C17 C20 H20B 108.0 . .
H20A C20 H20B 112.3 . .
C17 C20 H20C 107.2 . .
H20A C20 H20C 111.1 . .
H20B C20 H20C 105.5 . .
C21 O7 Gd3 128.1(5) . .
C21 O8 Gd1 115.8(6) . .
O8 C21 O7 120.2(10) . .
O8 C21 C22 123.3(9) . .
O7 C21 C22 116.4(9) . .
C21 C22 C23 120.5(9) . .
C21 C22 H22A 107.2 . .
C23 C22 H22A 107.2 . .
C21 C22 H22B 107.2 . .
C23 C22 H22B 107.2 . .
H22A C22 H22B 106.8 . .
C25 C23 C22 110.4(10) . .
C25 C23 C24 108.3(11) . .
C22 C23 C24 108.6(9) . .
C25 C23 C26 110.8(11) . .
C22 C23 C26 111.3(10) . .
C24 C23 C26 107.3(10) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 O9 Gd1 135.8(6) . .
C27 O10 Cu2 124.9(6) . .
O9 C27 O10 127.9(9) . .
O9 C27 C28 114.7(10) . .
O10 C27 C28 117.4(9) . .
C29 C28 C27 114.8(9) . .
C29 C28 H28A 108.6 . .
C27 C28 H28A 108.6 . .
C29 C28 H28B 108.6 . .
C27 C28 H28B 108.6 . .
H28A C28 H28B 107.6 . .
C28 C29 C32 112.4(9) . .
C28 C29 C31 107.3(10) . .
C32 C29 C31 110.0(10) . .
C28 C29 C30 108.6(10) . .
C32 C29 C30 108.7(11) . .
C31 C29 C30 109.7(9) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C33 O11 Gd2 136.6(6) . .
C33 O12 Cu2 123.7(6) . .
O11 C33 O12 125.4(9) . .
O11 C33 C34 117.6(9) . .
O12 C33 C34 116.9(8) . .
C35 C34 C33 119.8(9) . .
C35 C34 H34A 107.4 . .
C33 C34 H34A 107.4 . .
C35 C34 H34B 107.4 . .
C33 C34 H34B 107.4 . .
H34A C34 H34B 106.9 . .
C34 C35 C37 114.2(10) . .
C34 C35 C38 109.3(10) . .
C37 C35 C38 107.8(10) . .
C34 C35 C36 109.1(11) . .
C37 C35 C36 108.1(13) . .
C38 C35 C36 108.2(11) . .
C35 C36 H36A 108.8 . .
C35 C36 H36B 110.2 . .
H36A C36 H36B 110.4 . .
C35 C36 H36C 108.4 . .
H36A C36 H36C 109.0 . .
H36B C36 H36C 110.0 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C39 O13 Gd4 147.4(6) . .
C39 O13 Gd3 94.8(5) . .
Gd4 O13 Gd3 106.6(2) . .
C39 O14 Gd3 93.0(5) . .
O14 C39 O13 119.6(8) . .
O14 C39 C40 120.6(9) . .
O13 C39 C40 119.9(9) . .
O14 C39 Gd3 61.2(4) . .
O13 C39 Gd3 58.6(4) . .
C40 C39 Gd3 175.6(7) . .
C39 C40 C41 116.0(8) . .
C39 C40 H40A 108.3 . .
C41 C40 H40A 108.3 . .
C39 C40 H40B 108.3 . .
C41 C40 H40B 108.3 . .
H40A C40 H40B 107.4 . .
C42 C41 C44 109.9(9) . .
C42 C41 C40 108.9(9) . .
C44 C41 C40 113.4(8) . .
C42 C41 C43 108.7(9) . .
C44 C41 C43 107.0(10) . .
C40 C41 C43 108.8(8) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C45 O15 Gd4 93.2(5) . .
C45 O16 Gd4 92.5(6) . .
O15 C45 O16 120.8(9) . .
O15 C45 C46 123.5(8) . .
O16 C45 C46 115.7(9) . .
O15 C45 Gd4 60.4(5) . .
O16 C45 Gd4 60.7(5) . .
C46 C45 Gd4 175.0(7) . .
C45 C46 C47 121.2(9) . .
C45 C46 H46A 107.0 . .
C47 C46 H46A 107.0 . .
C45 C46 H46B 107.0 . .
C47 C46 H46B 107.0 . .
H46A C46 H46B 106.8 . .
C49 C47 C50 109.5(10) . .
C49 C47 C48 107.7(10) . .
C50 C47 C48 108.9(11) . .
C49 C47 C46 112.3(10) . .
C50 C47 C46 110.6(9) . .
C48 C47 C46 107.8(10) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C51 O17 Gd4 90.9(6) . .
C51 O18 Gd4 92.3(6) . .
O18 C51 O17 122.6(9) . .
O18 C51 C52 122.8(11) . .
O17 C51 C52 114.6(11) . .
O18 C51 Gd4 60.9(5) . .
O17 C51 Gd4 61.8(5) . .
C52 C51 Gd4 175.7(10) . .
C53 C52 C51 116.7(11) . .
C53 C52 H52A 108.1 . .
C51 C52 H52A 108.1 . .
C53 C52 H52B 108.1 . .
C51 C52 H52B 108.1 . .
H52A C52 H52B 107.3 . .
C54 C53 C52 107.9(13) . .
C54 C53 C55 113.9(19) . .
C52 C53 C55 109.7(11) . .
C54 C53 C56 108.2(12) . .
C52 C53 C56 113.4(13) . .
C55 C53 C56 103.8(11) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.1 . .
C53 C55 H55B 109.8 . .
H55A C55 H55B 111.6 . .
C53 C55 H55C 107.4 . .
H55A C55 H55C 108.9 . .
H55B C55 H55C 109.9 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C57 O19 Gd3 137.8(7) . .
C57 O20 Gd4 137.3(6) . .
O19 C57 O20 124.6(10) . .
O19 C57 C58 120.4(9) . .
O20 C57 C58 115.0(9) . .
C57 C58 C59 117.5(9) . .
C57 C58 H58A 107.9 . .
C59 C58 H58A 107.9 . .
C57 C58 H58B 107.9 . .
C59 C58 H58B 107.9 . .
H58A C58 H58B 107.2 . .
C61 C59 C62 110.8(11) . .
C61 C59 C58 115.0(10) . .
C62 C59 C58 110.1(11) . .
C61 C59 C60 105.0(11) . .
C62 C59 C60 108.6(14) . .
C58 C59 C60 107.0(10) . .
C59 C60 H60A 108.5 . .
C59 C60 H60B 109.7 . .
H60A C60 H60B 110.8 . .
C59 C60 H60C 108.3 . .
H60A C60 H60C 108.9 . .
H60B C60 H60C 110.6 . .
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 113.9 . .
C59 C62 H62B 109.1 . .
H62A C62 H62B 113.9 . .
C59 C62 H62C 106.5 . .
H62A C62 H62C 108.7 . .
H62B C62 H62C 103.9 . .
Gd1 O21 Gd2 107.5(2) . .
Gd1 O21 Gd3 104.8(2) . .
Gd2 O21 Gd3 112.0(2) . .
Gd1 O21 H21 110.8 . .
Gd2 O21 H21 110.8 . .
Gd3 O21 H21 110.8 . .
Cu2 O22 Gd1 103.1(3) . .
Cu2 O22 Gd3 106.4(2) . .
Gd1 O22 Gd3 103.71(19) . .
Cu2 O22 H22 114.1 . .
Gd1 O22 H22 114.1 . .
Gd3 O22 H22 114.1 . .
Cu2 O23 Gd3 104.0(2) . .
Cu2 O23 Gd2 95.3(2) . .
Gd3 O23 Gd2 109.9(2) . .
Cu2 O23 H23 115.1 . .
Gd3 O23 H23 115.1 . .
Gd2 O23 H23 115.1 . .
O24 N3 O25 124.2(9) . .
O24 N3 O26 116.0(8) . .
O25 N3 O26 119.8(7) . .
O24 N3 Gd3 56.3(4) . .
O25 N3 Gd3 177.9(6) . .
O26 N3 Gd3 59.6(4) . .
N3 O24 Gd4 142.4(5) . .
N3 O24 Gd3 97.8(5) . .
Gd4 O24 Gd3 108.7(2) . .
N3 O25 Cu1 126.2(5) . 2_655
N3 O25 Gd1 127.8(5) . 2_655
Cu1 O25 Gd1 90.1(2) 2_655 2_655
N3 O26 Gd2 127.3(5) . 2_655
N3 O26 Gd3 93.5(5) . .
Gd2 O26 Gd3 138.0(2) 2_655 .
N1A C1A C2A 178(2) . .
N2A C3A C4A 177.7(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.899(8) .
Cu1 O25 1.905(6) 2_655
Cu1 O1 1.947(6) .
Cu1 O2 1.961(6) .
Cu1 Gd1 3.3932(14) .
Cu2 O22 1.913(6) .
Cu2 O10 1.947(6) .
Cu2 O12 1.949(7) .
Cu2 O23 1.982(5) .
Cu2 O3 2.345(6) .
Cu2 Gd2 3.2857(13) .
Cu2 Gd1 3.3917(13) .
Cu2 Gd3 3.4732(13) .
Gd1 O2 2.269(6) .
Gd1 O21 2.342(5) .
Gd1 O3 2.363(6) .
Gd1 O9 2.382(6) .
Gd1 O22 2.399(5) .
Gd1 O6 2.418(6) .
Gd1 O8 2.424(7) .
Gd1 O25 2.805(5) 2_655
Gd1 Gd3 3.7808(7) .
Gd1 Gd2 3.7968(7) .
Gd2 O3 2.309(5) .
Gd2 O5 2.334(5) 2_655
Gd2 O21 2.367(6) .
Gd2 O11 2.368(6) .
Gd2 O26 2.408(5) 2_655
Gd2 O23 2.444(6) .
Gd2 O4 2.479(6) .
Gd2 N2 2.525(8) .
Gd2 Gd3 3.9756(8) .
Gd3 O19 2.393(6) .
Gd3 O7 2.396(6) .
Gd3 O22 2.409(5) .
Gd3 O23 2.412(6) .
Gd3 O21 2.429(5) .
Gd3 O24 2.434(5) .
Gd3 O13 2.476(5) .
Gd3 O26 2.504(5) .
Gd3 O14 2.536(6) .
Gd3 C39 2.890(9) .
Gd3 N3 2.897(9) .
Gd4 O1 2.344(6) 2_655
Gd4 O20 2.346(7) .
Gd4 O24 2.374(5) .
Gd4 O13 2.396(6) .
Gd4 O18 2.415(6) .
Gd4 O17 2.433(7) .
Gd4 O15 2.451(7) .
Gd4 O16 2.456(7) .
Gd4 C51 2.761(10) .
Gd4 C45 2.814(10) .
O1 C1 1.398(10) .
O1 Gd4 2.344(6) 2_655
O2 C7 1.416(11) .
N1 C2 1.335(11) .
N1 C6 1.350(10) .
C1 C2 1.474(12) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.400(12) .
C3 C4 1.377(13) .
C3 H3 0.9500 .
C4 C5 1.390(13) .
C4 H4 0.9500 .
C5 C6 1.355(12) .
C5 H5 0.9500 .
C6 C7 1.510(13) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
O3 C8 1.422(10) .
O4 C14 1.422(10) .
N2 C13 1.337(11) .
N2 C9 1.370(10) .
C8 C9 1.512(12) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.394(13) .
C10 C11 1.359(14) .
C10 H10 0.9500 .
C11 C12 1.363(14) .
C11 H11 0.9500 .
C12 C13 1.358(14) .
C12 H12 0.9500 .
C13 C14 1.492(12) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
O5 C15 1.284(9) .
O5 Gd2 2.334(5) 2_655
O6 C15 1.248(9) .
C15 C16 1.469(11) .
C16 C17 1.536(13) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C20 1.439(17) .
C17 C18 1.489(14) .
C17 C19 1.531(13) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9279 .
C20 H20B 0.9981 .
C20 H20C 1.0121 .
O7 C21 1.284(10) .
O8 C21 1.268(11) .
C21 C22 1.501(13) .
C22 C23 1.513(12) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C25 1.479(16) .
C23 C24 1.533(15) .
C23 C26 1.540(14) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O9 C27 1.251(11) .
O10 C27 1.281(11) .
C27 C28 1.559(12) .
C28 C29 1.503(15) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C32 1.515(15) .
C29 C31 1.518(12) .
C29 C30 1.527(13) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O11 C33 1.258(10) .
O12 C33 1.275(10) .
C33 C34 1.500(12) .
C34 C35 1.494(14) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C37 1.510(14) .
C35 C38 1.512(13) .
C35 C36 1.529(19) .
C36 H36A 0.9799 .
C36 H36B 0.9685 .
C36 H36C 0.9854 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O13 C39 1.297(10) .
O14 C39 1.262(10) .
C39 C40 1.489(11) .
C40 C41 1.523(13) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.490(12) .
C41 C44 1.517(14) .
C41 C43 1.524(13) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
O15 C45 1.252(11) .
O16 C45 1.270(10) .
C45 C46 1.464(12) .
C46 C47 1.578(13) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C49 1.504(15) .
C47 C50 1.528(14) .
C47 C48 1.548(16) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
O17 C51 1.266(12) .
O18 C51 1.245(12) .
C51 C52 1.505(14) .
C52 C53 1.454(15) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.442(17) .
C53 C55 1.529(19) .
C53 C56 1.536(15) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9730 .
C55 H55B 0.9617 .
C55 H55C 0.9934 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
O19 C57 1.226(11) .
O20 C57 1.287(11) .
C57 C58 1.511(13) .
C58 C59 1.546(14) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C61 1.456(15) .
C59 C62 1.526(18) .
C59 C60 1.56(2) .
C60 H60A 0.9827 .
C60 H60B 0.9620 .
C60 H60C 0.9848 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9219 .
C62 H62B 0.9870 .
C62 H62C 1.0449 .
O21 H21 1.0000 .
O22 H22 1.0000 .
O23 H23 1.0000 .
N3 O24 1.275(9) .
N3 O25 1.290(9) .
N3 O26 1.311(10) .
O25 Cu1 1.905(6) 2_655
O25 Gd1 2.805(5) 2_655
O26 Gd2 2.408(5) 2_655
N1A C1A 1.054(19) .
C1A C2A 1.43(2) .
N2A C3A 1.15(2) .
C3A C4A 1.43(2) .
O1M C1M 1.6310 .
