#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:16:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179405 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/02/4330260.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_4330260
loop_
_publ_author_name
'Abhijeet K. Chaudhari'
'Biplab Joarder'
'Eric Rivière'
'Guillaume Rogez'
'Sujit K. Ghosh'
_publ_section_title
;
 Nitrate-Bridged "Pseudo-Double-Propeller"-Type Lanthanide(III)-Copper(II)
 Heterometallic Clusters: Syntheses, Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9159
_journal_page_last               9161
_journal_paper_doi               10.1021/ic3012876
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C60 H60 Cu4 Gd2 N7 O31, N2 O4, 2(N O3), 4(H2 O)'
_chemical_formula_sum            'C60 H80 Cu4 Gd2 N10 O44'
_chemical_formula_weight         2214.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.168(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.748(3)
_cell_length_b                   17.260(2)
_cell_length_c                   17.711(2)
_cell_measurement_reflns_used    2681
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.82
_cell_measurement_theta_min      2.60
_cell_volume                     8072.2(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15237
_diffrn_reflns_theta_full        17.82
_diffrn_reflns_theta_max         17.82
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.7699
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       Block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.744
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0761P)²+101.3449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                1979
_reflns_number_total             2681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012876_si_003.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        8071.8(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4330260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4812(11) 0.0740(11) 0.9102(11) 0.066(5) Uani 1 1 d .
H1 H 0.4729 0.0510 0.8624 0.079 Uiso 1 1 calc R
C2 C 0.4469(8) 0.0649(11) 0.9619(18) 0.075(6) Uani 1 1 d .
H2 H 0.4176 0.0355 0.9497 0.090 Uiso 1 1 calc R
C3 C 0.4584(11) 0.1006(14) 1.0302(17) 0.077(6) Uani 1 1 d .
H3 H 0.4364 0.0970 1.0657 0.092 Uiso 1 1 calc R
C4 C 0.5028(12) 0.1426(12) 1.0479(11) 0.072(6) Uani 1 1 d .
H4 H 0.5110 0.1655 1.0958 0.087 Uiso 1 1 calc R
C5 C 0.5353(8) 0.1505(11) 0.9942(14) 0.052(5) Uani 1 1 d .
C6 C 0.5830(8) 0.1972(10) 1.0065(9) 0.067(5) Uani 1 1 d .
H6A H 0.6119 0.1626 1.0116 0.080 Uiso 1 1 calc R
H6B H 0.5849 0.2263 1.0537 0.080 Uiso 1 1 calc R
C7 C 0.5853(7) 0.2532(9) 0.9400(10) 0.061(5) Uani 1 1 d .
H7A H 0.5519 0.2752 0.9236 0.073 Uiso 1 1 calc R
H7B H 0.6083 0.2953 0.9573 0.073 Uiso 1 1 calc R
C8 C 0.4850(10) 0.4322(10) 0.5825(11) 0.057(5) Uani 1 1 d .
H8 H 0.4777 0.4554 0.6269 0.068 Uiso 1 1 calc R
C9 C 0.4502(7) 0.4378(11) 0.5171(17) 0.068(6) Uani 1 1 d .
H9 H 0.4208 0.4668 0.5167 0.081 Uiso 1 1 calc R
C10 C 0.4587(10) 0.4008(14) 0.4527(14) 0.072(6) Uani 1 1 d .
H10 H 0.4347 0.4025 0.4086 0.086 Uiso 1 1 calc R
C11 C 0.5037(12) 0.3605(11) 0.4535(11) 0.071(6) Uani 1 1 d .
H11 H 0.5105 0.3359 0.4095 0.085 Uiso 1 1 calc R
C12 C 0.5403(8) 0.3571(11) 0.5239(14) 0.057(5) Uani 1 1 d .
C13 C 0.5863(8) 0.3129(10) 0.5251(9) 0.064(5) Uani 1 1 d .
H13A H 0.6146 0.3483 0.5270 0.077 Uiso 1 1 calc R
H13B H 0.5840 0.2832 0.4782 0.077 Uiso 1 1 calc R
C14 C 0.5961(7) 0.2582(9) 0.5931(10) 0.061(5) Uani 1 1 d .
H14A H 0.5650 0.2318 0.5989 0.073 Uiso 1 1 calc R
H14B H 0.6207 0.2194 0.5838 0.073 Uiso 1 1 calc R
C15 C 0.6333(7) 0.4414(13) 0.8286(10) 0.041(4) Uani 1 1 d .
C16 C 0.6696(8) 0.4256(10) 0.8925(12) 0.045(5) Uani 1 1 d .
C17 C 0.6900(6) 0.4834(15) 0.9429(10) 0.058(5) Uani 1 1 d .
H17 H 0.7150 0.4716 0.9840 0.070 Uiso 1 1 calc R
C18 C 0.6728(9) 0.5579(13) 0.9313(13) 0.070(6) Uani 1 1 d .
H18 H 0.6856 0.5972 0.9649 0.084 Uiso 1 1 calc R
C19 C 0.6364(9) 0.5738(11) 0.8693(15) 0.064(6) Uani 1 1 d .
H19 H 0.6248 0.6244 0.8610 0.077 Uiso 1 1 calc R
C20 C 0.6166(8) 0.5160(13) 0.8190(11) 0.047(5) Uani 1 1 d .
C21 C 0.5744(8) 0.5365(11) 0.7606(13) 0.056(5) Uani 1 1 d .
H21 H 0.5619 0.5865 0.7629 0.067 Uiso 1 1 calc R
C22 C 0.7151(8) 0.3251(11) 0.9669(11) 0.106(8) Uani 1 1 d .
H22A H 0.7206 0.2702 0.9674 0.159 Uiso 1 1 calc R
H22B H 0.7011 0.3399 1.0114 0.159 Uiso 1 1 calc R
H22C H 0.7468 0.3514 0.9671 0.159 Uiso 1 1 calc R
C23 C 0.6308(8) 0.0635(13) 0.7334(10) 0.047(5) Uani 1 1 d .
C24 C 0.6708(10) 0.0785(10) 0.6931(12) 0.060(5) Uani 1 1 d .
C25 C 0.6920(7) 0.0204(16) 0.6575(11) 0.074(6) Uani 1 1 d .
H25 H 0.7185 0.0304 0.6308 0.089 Uiso 1 1 calc R
C26 C 0.6727(10) -0.0570(13) 0.6618(13) 0.083(6) Uani 1 1 d .
H26 H 0.6867 -0.0975 0.6376 0.100 Uiso 1 1 calc R
C27 C 0.6349(9) -0.0706(12) 0.7002(13) 0.074(6) Uani 1 1 d .
H27 H 0.6230 -0.1210 0.7024 0.088 Uiso 1 1 calc R
C28 C 0.6122(9) -0.0116(13) 0.7375(11) 0.057(5) Uani 1 1 d .
C29 C 0.5714(8) -0.0303(10) 0.7766(11) 0.054(5) Uani 1 1 d .
H29 H 0.5598 -0.0812 0.7717 0.065 Uiso 1 1 calc R
C30 C 0.7223(8) 0.1730(12) 0.6427(12) 0.114(8) Uani 1 1 d .
H30A H 0.7289 0.2277 0.6453 0.172 Uiso 1 1 calc R
H30B H 0.7098 0.1587 0.5907 0.172 Uiso 1 1 calc R
H30C H 0.7530 0.1452 0.6604 0.172 Uiso 1 1 calc R
Cu1 Cu 0.58090(8) 0.39488(10) 0.67901(11) 0.0526(7) Uani 1 1 d .
Cu2 Cu 0.57054(7) 0.11688(11) 0.84717(11) 0.0533(7) Uani 1 1 d .
Gd1 Gd 0.64477(3) 0.25241(4) 0.78225(5) 0.0549(5) Uani 1 1 d .
N1 N 0.5254(7) 0.1138(9) 0.9244(9) 0.055(4) Uani 1 1 d .
N2 N 0.5295(7) 0.3944(9) 0.5851(9) 0.057(4) Uani 1 1 d .
N3 N 0.5000 0.243(2) 0.7500 0.099(10) Uani 1 2 d S
N4 N 0.6676(10) -0.0020(16) 0.9349(12) 0.110(7) Uani 1 1 d .
N5 N 0.1698(10) 0.1766(16) 0.6779(10) 0.103(6) Uani 1 1 d .
N6 N 0.4635(17) 0.2465(16) 0.211(3) 0.27(3) Uani 1 1 d .
O1 O 0.6020(4) 0.2148(6) 0.8765(6) 0.060(3) Uani 1 1 d .
O1S O 0.6438(4) 0.4736(6) 0.6332(6) 0.070(3) Uani 1 1 d .
O2 O 0.6148(4) 0.2992(5) 0.6617(6) 0.058(3) Uani 1 1 d .
O2S O 0.7097(4) 0.1744(6) 0.8595(6) 0.072(3) Uani 1 1 d .
O3 O 0.6183(4) 0.3828(6) 0.7813(6) 0.046(3) Uani 1 1 d .
O3S O 0.7240(4) 0.3082(6) 0.7631(6) 0.073(3) Uani 1 1 d .
O4 O 0.5533(4) 0.4958(6) 0.7087(7) 0.056(3) Uani 1 1 d .
O1W O 0.6769(10) -0.2026(16) 0.9088(15) 0.260(12) Uiso 1 1 d .
H1W1 H 0.6688 -0.1629 0.9325 0.311 Uiso 1 1 d R
H2W1 H 0.6590 -0.2027 0.8646 0.311 Uiso 1 1 d R
O5 O 0.6809(5) 0.3460(8) 0.8999(6) 0.076(4) Uani 1 1 d .
O2W O 0.2351(5) 0.1093(8) 0.1385(8) 0.122(5) Uani 1 1 d .
H1W2 H 0.2231 0.1018 0.1795 0.147 Uiso 1 1 d R
H2W2 H 0.2432 0.0654 0.1223 0.147 Uiso 1 1 d R
O6 O 0.6122(4) 0.1234(6) 0.7657(5) 0.046(3) Uani 1 1 d .
O7 O 0.5496(5) 0.0122(6) 0.8157(7) 0.067(4) Uani 1 1 d .
O8 O 0.6849(4) 0.1540(7) 0.6904(6) 0.065(3) Uiso 1 1 d .
O9 O 0.5391(7) 0.2747(9) 0.7457(9) 0.119 Uiso 1 1 d .
O10 O 0.5000 0.1706(13) 0.7500 0.110(9) Uani 1 2 d S
O11 O 0.7079(8) 0.0112(9) 0.9071(10) 0.126(6) Uani 1 1 d .
O12 O 0.6615(10) -0.0631(13) 0.9546(14) 0.203(13) Uani 1 1 d .
O13 O 0.6464(7) 0.0569(11) 0.9403(9) 0.124(6) Uani 1 1 d U
O14 O 0.1989(9) 0.1226(11) 0.6637(12) 0.159(9) Uani 1 1 d .
O15 O 0.1266(7) 0.1620(12) 0.6835(9) 0.147(8) Uani 1 1 d .
O16 O 0.1851(6) 0.2446(9) 0.6810(11) 0.134(7) Uani 1 1 d .
O17 O 0.4030(17) 0.2363(13) 0.1982(17) 0.262(15) Uani 1 1 d .
O18 O 0.5000 0.1918(16) 0.2500 0.172(12) Uani 1 2 d S
O19 O 0.5000 0.3097(16) 0.2500 0.146(10) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 125.2(18) . .
N1 C1 H1 117.4 . .
C2 C1 H1 117.4 . .
C3 C2 C1 117(2) . .
C3 C2 H2 121.5 . .
C1 C2 H2 121.5 . .
C2 C3 C4 120(2) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 120.2(19) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N1 C5 C4 121.0(18) . .
N1 C5 C6 115(2) . .
C4 C5 C6 124(2) . .
C5 C6 C7 111.4(15) . .
C5 C6 H6A 109.4 . .
C7 C6 H6A 109.4 . .
C5 C6 H6B 109.4 . .
C7 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
O1 C7 C6 111.5(13) . .
O1 C7 H7A 109.3 . .
C6 C7 H7A 109.3 . .
O1 C7 H7B 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
N2 C8 C9 122.6(18) . .
N2 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
C10 C9 C8 119.6(19) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 119.3(19) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C10 C11 C12 119.4(18) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
N2 C12 C13 122(2) . .
N2 C12 C11 118.3(19) . .
C13 C12 C11 119(2) . .
C12 C13 C14 112.3(15) . .
C12 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
C12 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.9 . .
O2 C14 C13 111.1(12) . .
O2 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
O2 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
O3 C15 C20 125.2(18) . .
O3 C15 C16 117.6(19) . .
C20 C15 C16 117.2(18) . .
C17 C16 C15 122.1(17) . .
C17 C16 O5 126(2) . .
C15 C16 O5 112.1(19) . .
C18 C17 C16 119.3(16) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C19 C18 C17 119.0(17) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C18 C19 C20 121.3(17) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C15 C20 C19 121.0(19) . .
C15 C20 C21 121.5(18) . .
C19 C20 C21 117(2) . .
O4 C21 C20 127.7(17) . .
O4 C21 H21 116.2 . .
C20 C21 H21 116.2 . .
O5 C22 H22A 109.5 . .
O5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O6 C23 C28 123(2) . .
O6 C23 C24 117(2) . .
C28 C23 C24 120.4(19) . .
C25 C24 O8 124(3) . .
C25 C24 C23 120.7(17) . .
O8 C24 C23 116(2) . .
C24 C25 C26 118.8(17) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
C27 C26 C25 120.0(17) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 122.4(19) . .
C26 C27 H27 118.8 . .
C28 C27 H27 118.8 . .
C23 C28 C27 118(2) . .
C23 C28 C29 123.1(19) . .
C27 C28 C29 119(2) . .
O7 C29 C28 127.8(16) . .
O7 C29 H29 116.1 . .
C28 C29 H29 116.1 . .
O8 C30 H30A 109.5 . .
O8 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O8 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O2 Cu1 O3 82.6(4) . .
O2 Cu1 N2 98.3(7) . .
O3 Cu1 N2 166.1(5) . .
O2 Cu1 O4 172.3(5) . .
O3 Cu1 O4 90.3(5) . .
N2 Cu1 O4 89.3(7) . .
O2 Cu1 O1S 93.3(4) . .
O3 Cu1 O1S 95.3(4) . .
N2 Cu1 O1S 98.6(5) . .
O4 Cu1 O1S 84.4(4) . .
O2 Cu1 Gd1 41.5(3) . .
O3 Cu1 Gd1 43.2(3) . .
N2 Cu1 Gd1 132.6(5) . .
O4 Cu1 Gd1 132.2(4) . .
O1S Cu1 Gd1 106.0(3) . .
O1 Cu2 O7 170.7(5) . .
O1 Cu2 O6 82.7(5) . .
O7 Cu2 O6 90.8(5) . .
O1 Cu2 N1 97.3(7) . .
O7 Cu2 N1 89.7(7) . .
O6 Cu2 N1 176.3(5) . .
O1 Cu2 Gd1 39.5(3) . .
O7 Cu2 Gd1 134.5(4) . .
O6 Cu2 Gd1 43.8(3) . .
N1 Cu2 Gd1 135.5(6) . .
O1 Gd1 O2 130.0(4) . .
O1 Gd1 O3 95.3(3) . .
O2 Gd1 O3 66.4(3) . .
O1 Gd1 O6 66.9(4) . .
O2 Gd1 O6 98.4(3) . .
O3 Gd1 O6 141.7(4) . .
O1 Gd1 O3S 141.3(4) . .
O2 Gd1 O3S 85.0(4) . .
O3 Gd1 O3S 83.5(3) . .
O6 Gd1 O3S 131.9(4) . .
O1 Gd1 O2S 80.0(4) . .
O2 Gd1 O2S 145.6(4) . .
O3 Gd1 O2S 135.8(4) . .
O6 Gd1 O2S 76.6(3) . .
O3S Gd1 O2S 74.6(4) . .
O1 Gd1 O8 124.2(4) . .
O2 Gd1 O8 76.9(3) . .
O3 Gd1 O8 138.2(3) . .
O6 Gd1 O8 60.7(4) . .
O3S Gd1 O8 73.9(4) . .
O2S Gd1 O8 71.0(3) . .
O1 Gd1 O5 76.2(4) . .
O2 Gd1 O5 122.4(4) . .
O3 Gd1 O5 60.2(4) . .
O6 Gd1 O5 137.1(4) . .
O3S Gd1 O5 69.6(4) . .
O2S Gd1 O5 76.2(4) . .
O8 Gd1 O5 135.9(4) . .
O1 Gd1 O9 66.6(4) . .
O2 Gd1 O9 63.4(4) . .
O3 Gd1 O9 65.2(4) . .
O6 Gd1 O9 76.6(4) . .
O3S Gd1 O9 141.9(4) . .
O2S Gd1 O9 143.3(4) . .
O8 Gd1 O9 115.4(4) . .
O5 Gd1 O9 108.6(4) . .
O1 Gd1 Cu1 109.8(3) . .
O2 Gd1 Cu1 33.7(2) . .
O3 Gd1 Cu1 34.2(3) . .
O6 Gd1 Cu1 118.1(2) . .
O3S Gd1 Cu1 90.8(3) . .
O2S Gd1 Cu1 164.5(3) . .
O8 Gd1 Cu1 110.5(2) . .
O5 Gd1 Cu1 94.1(3) . .
O9 Gd1 Cu1 51.1(3) . .
O1 Gd1 Cu2 32.8(3) . .
O2 Gd1 Cu2 114.9(3) . .
O3 Gd1 Cu2 118.1(2) . .
O6 Gd1 Cu2 34.6(3) . .
O3S Gd1 Cu2 154.7(3) . .
O2S Gd1 Cu2 80.3(3) . .
O8 Gd1 Cu2 94.7(3) . .
O5 Gd1 Cu2 108.0(3) . .
O9 Gd1 Cu2 63.4(3) . .
Cu1 Gd1 Cu2 114.53(5) . .
C1 N1 C5 115.9(15) . .
C1 N1 Cu2 120.0(17) . .
C5 N1 Cu2 124.1(16) . .
C12 N2 C8 120.6(16) . .
C12 N2 Cu1 118.3(16) . .
C8 N2 Cu1 121.1(16) . .
O9 N3 O9 126(4) . 2_656
O9 N3 O10 117(2) . .
O9 N3 O10 117(2) 2_656 .
O12 N4 O13 133(3) . .
O12 N4 O11 117(2) . .
O13 N4 O11 109(3) . .
O15 N5 O16 121(3) . .
O15 N5 O14 119(3) . .
O16 N5 O14 120(2) . .
O18 N6 O19 85(4) . .
O18 N6 O17 126(2) . .
O19 N6 O17 134(2) . .
C7 O1 Cu2 116.0(9) . .
C7 O1 Gd1 134.6(9) . .
Cu2 O1 Gd1 107.7(5) . .
C14 O2 Cu1 116.8(9) . .
C14 O2 Gd1 129.7(8) . .
Cu1 O2 Gd1 104.8(5) . .
C15 O3 Cu1 124.4(11) . .
C15 O3 Gd1 131.2(11) . .
Cu1 O3 Gd1 102.7(5) . .
C21 O4 Cu1 123.7(11) . .
H1W1 O1W H2W1 107.7 . .
C16 O5 C22 115.0(15) . .
C16 O5 Gd1 117.9(11) . .
C22 O5 Gd1 126.7(11) . .
H1W2 O2W H2W2 107.7 . .
C23 O6 Cu2 124.9(12) . .
C23 O6 Gd1 129.0(12) . .
Cu2 O6 Gd1 101.6(5) . .
C29 O7 Cu2 125.5(12) . .
C24 O8 C30 117.3(17) . .
C24 O8 Gd1 116.4(13) . .
C30 O8 Gd1 126.2(11) . .
N3 O9 Gd1 141(2) . .
N6 O18 N6 99(4) 2_655 .
N6 O19 N6 91(4) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.36(2) .
C1 C2 1.40(2) .
C1 H1 0.9300 .
C2 C3 1.35(3) .
C2 H2 0.9300 .
C3 C4 1.38(3) .
C3 H3 0.9300 .
C4 C5 1.39(2) .
C4 H4 0.9300 .
C5 N1 1.38(2) .
C5 C6 1.50(2) .
C6 C7 1.53(2) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O1 1.438(17) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N2 1.35(2) .
C8 C9 1.37(2) .
C8 H8 0.9300 .
C9 C10 1.36(2) .
C9 H9 0.9300 .
C10 C11 1.39(2) .
C10 H10 0.9300 .
C11 C12 1.46(2) .
C11 H11 0.9300 .
C12 N2 1.33(2) .
C12 C13 1.44(2) .
C13 C14 1.52(2) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O2 1.425(17) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O3 1.334(19) .
C15 C20 1.36(2) .
C15 C16 1.40(2) .
C16 C17 1.39(2) .
C16 O5 1.409(17) .
C17 C18 1.37(2) .
C17 H17 0.9300 .
C18 C19 1.37(2) .
C18 H18 0.9300 .
C19 C20 1.39(2) .
C19 H19 0.9300 .
C20 C21 1.45(2) .
C21 O4 1.221(19) .
C21 H21 0.9300 .
C22 O5 1.42(2) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O6 1.317(19) .
C23 C28 1.39(2) .
C23 C24 1.40(2) .
C24 C25 1.35(2) .
C24 O8 1.361(19) .
C25 C26 1.44(3) .
C25 H25 0.9300 .
C26 C27 1.33(2) .
C26 H26 0.9300 .
C27 C28 1.40(2) .
C27 H27 0.9300 .
C28 C29 1.42(2) .
C29 O7 1.22(2) .
C29 H29 0.9300 .
C30 O8 1.446(19) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
Cu1 O2 1.932(10) .
Cu1 O3 1.936(11) .
Cu1 N2 1.982(14) .
Cu1 O4 1.994(11) .
Cu1 O1S 2.402(11) .
Cu1 Gd1 3.363(2) .
Cu2 O1 1.923(10) .
Cu2 O7 1.946(12) .
Cu2 O6 1.963(11) .
Cu2 N1 1.964(14) .
Cu2 Gd1 3.386(2) .
Gd1 O1 2.263(11) .
Gd1 O2 2.305(10) .
Gd1 O3 2.358(10) .
Gd1 O6 2.392(10) .
Gd1 O3S 2.400(11) .
Gd1 O2S 2.439(9) .
Gd1 O8 2.690(11) .
Gd1 O5 2.691(11) .
Gd1 O9 2.824(18) .
N3 O9 1.19(2) .
N3 O9 1.192(19) 2_656
N3 O10 1.25(3) .
N4 O12 1.13(2) .
N4 O13 1.17(2) .
N4 O11 1.27(2) .
N5 O15 1.20(2) .
N5 O16 1.24(2) .
N5 O14 1.27(2) .
N6 O18 1.45(4) .
N6 O19 1.55(5) .
N6 O17 1.61(5) .
O1W H1W1 0.8501 .
O1W H2W1 0.8499 .
O2W H1W2 0.8499 .
O2W H2W2 0.8501 .
O18 N6 1.45(4) 2_655
O19 N6 1.55(5) 2_655
