#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/01/4300119.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_4300119
loop_
_publ_author_name
'Jean-Pierre Costes'
'Françoise Dahan'
'Arnaud Dupuis'
'Jean-Pierre Laurent'
_publ_contact_author
;
       Dr Jean-Pierre Costes
       Laboratoire de Chimie de Coordination du CNRS
       205 Route de Narbonne
       31077 Toulouse Cedex 4
       France
;
_publ_contact_author_email       costes@lcc-toulouse.fr
_publ_contact_author_fax         '(33) 0561553003'
_publ_contact_author_phone       '(33) 0561333152'
_publ_section_title
;
Is Ferromagnetism an Intrinsic Property of the CuII/GdIIICouple? 1.
Structures and Magnetic Properties of Two Novel Dinuclear Complexes with a
μ-Phenolato-μ-Oximato (Cu,Gd) Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              169
_journal_page_last               173
_journal_paper_doi               10.1021/ic990864p
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C16 H25 Cu Gd N6 O14'
_chemical_formula_weight         746.21
_space_group_IT_number           14
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.629(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7246(16)
_cell_length_b                   13.5691(17)
_cell_length_c                   14.5310(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      12.0
_cell_volume                     2500.8(6)
_computing_cell_refinement       CAD4-EXPRESS
_computing_data_collection       CAD4-EXPRESS
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5641
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        -0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.559
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.5929
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                4480
_reflns_number_total             5436
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4300119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd 0.532842(12) 0.141771(11) 0.333468(11) 0.02816(7) Uani 1 d . . .
Cu Cu 0.27019(3) 0.20116(3) 0.39531(3) 0.03352(11) Uani 1 d . . .
O1 O 0.40220(18) 0.25861(16) 0.36629(16) 0.0314(5) Uani 1 d . . .
C1 C 0.4192(3) 0.3562(2) 0.3727(2) 0.0278(7) Uani 1 d . . .
C2 C 0.5247(3) 0.3876(3) 0.3740(2) 0.0298(7) Uani 1 d . . .
C3 C 0.5526(3) 0.4863(3) 0.3775(3) 0.0420(9) Uani 1 d . . .
H3 H 0.6230 0.5048 0.3776 0.046 Uiso 1 calc R . .
C4 C 0.4739(3) 0.5578(3) 0.3808(3) 0.0446(9) Uani 1 d . . .
H4 H 0.4916 0.6243 0.3843 0.049 Uiso 1 calc R . .
C5 C 0.3702(3) 0.5292(3) 0.3789(3) 0.0384(8) Uani 1 d . . .
H5 H 0.3178 0.5769 0.3791 0.042 Uiso 1 calc R . .
C6 C 0.3417(3) 0.4283(2) 0.3766(2) 0.0352(8) Uani 1 d . . .
C7 C 0.2299(3) 0.4088(3) 0.3762(2) 0.0339(7) Uani 1 d . . .
H7 H 0.1844 0.4625 0.3712 0.037 Uiso 1 calc R . .
O2 O 0.59760(19) 0.31172(18) 0.37061(18) 0.0366(6) Uani 1 d . . .
C8 C 0.7083(3) 0.3396(3) 0.3825(4) 0.0656(15) Uani 1 d . . .
H8A H 0.7514 0.2819 0.3787 0.072 Uiso 1 calc R . .
H8B H 0.7229 0.3700 0.4418 0.072 Uiso 1 calc R . .
H8C H 0.7237 0.3852 0.3350 0.072 Uiso 1 calc R . .
N1 N 0.1885(2) 0.3218(2) 0.3824(2) 0.0348(6) Uani 1 d . . .
C9 C 0.0707(3) 0.3083(3) 0.3774(3) 0.0443(9) Uani 1 d . . .
C10 C 0.0508(3) 0.2100(2) 0.4260(3) 0.0415(9) Uani 1 d . . .
H10A H 0.0518 0.2199 0.4921 0.046 Uiso 1 calc R . .
H10B H -0.0176 0.1837 0.4041 0.046 Uiso 1 calc R . .
C11 C 0.0329(4) 0.3026(4) 0.2755(3) 0.0620(13) Uani 1 d . . .
H11A H 0.0675 0.2488 0.2474 0.068 Uiso 1 calc R . .
H11B H 0.0494 0.3631 0.2456 0.068 Uiso 1 calc R . .
H11C H -0.0419 0.2923 0.2692 0.068 Uiso 1 calc R . .
C12 C 0.0162(3) 0.3902(3) 0.4249(3) 0.0540(11) Uani 1 d . . .
H12A H 0.0423 0.3927 0.4887 0.059 Uiso 1 calc R . .
H12B H -0.0584 0.3781 0.4205 0.059 Uiso 1 calc R . .
H12C H 0.0299 0.4518 0.3958 0.059 Uiso 1 calc R . .
N2 N 0.1350(2) 0.1410(2) 0.4046(2) 0.0369(7) Uani 1 d . . .
C13 C 0.1283(3) 0.0486(3) 0.3875(2) 0.0317(7) Uani 1 d . . .
C14 C 0.2323(3) 0.0012(2) 0.3752(2) 0.0314(7) Uani 1 d . . .
C15 C 0.0299(3) -0.0107(3) 0.3803(3) 0.0490(10) Uani 1 d . . .
H15A H -0.0290 0.0309 0.3907 0.054 Uiso 1 calc R . .
H15B H 0.0352 -0.0622 0.4258 0.054 Uiso 1 calc R . .
H15C H 0.0197 -0.0393 0.3198 0.054 Uiso 1 calc R . .
C16 C 0.2396(3) -0.1080(3) 0.3625(3) 0.0405(9) Uani 1 d . . .
H16A H 0.3113 -0.1259 0.3549 0.045 Uiso 1 calc R . .
H16B H 0.1957 -0.1273 0.3087 0.045 Uiso 1 calc R . .
H16C H 0.2163 -0.1408 0.4158 0.045 Uiso 1 calc R . .
N3 N 0.3106(2) 0.0603(2) 0.3801(2) 0.0314(6) Uani 1 d . . .
O3 O 0.40849(19) 0.02471(17) 0.37611(18) 0.0374(6) Uani 1 d . . .
O4 O 0.3352(2) 0.2219(2) 0.5531(2) 0.0485(7) Uani 1 d . . .
H41 H 0.303(3) 0.166(2) 0.574(3) 0.051(13) Uiso 1 d . . .
H42 H 0.305(4) 0.280(3) 0.577(3) 0.061(14) Uiso 1 d . . .
O5 O 0.5365(2) 0.1506(2) 0.50411(19) 0.0415(6) Uani 1 d . . .
H51 H 0.478(3) 0.189(3) 0.520(4) 0.065(15) Uiso 1 d . . .
H52 H 0.544(3) 0.094(2) 0.540(3) 0.069(15) Uiso 1 d . . .
O6 O 0.6158(2) -0.0179(2) 0.3836(2) 0.0470(7) Uani 1 d . . .
O7 O 0.7226(2) 0.1050(2) 0.3933(2) 0.0503(7) Uani 1 d . . .
N4 N 0.7092(3) 0.0131(3) 0.3933(2) 0.0463(8) Uani 1 d . . .
O8 O 0.7849(2) -0.0445(3) 0.4023(3) 0.0726(11) Uani 1 d . . .
O9 O 0.4839(2) 0.2408(2) 0.18374(19) 0.0457(7) Uani 1 d . . .
O10 O 0.3941(2) 0.1106(2) 0.20865(19) 0.0434(6) Uani 1 d . . .
N5 N 0.4116(3) 0.1807(3) 0.1544(2) 0.0442(8) Uani 1 d . . .
O11 O 0.3623(3) 0.1908(3) 0.0802(2) 0.0674(10) Uani 1 d . . .
O12 O 0.6833(3) 0.2018(2) 0.2212(2) 0.0636(9) Uani 1 d . . .
O13 O 0.6151(2) 0.0589(2) 0.2051(2) 0.0498(7) Uani 1 d . . .
N6 N 0.6797(3) 0.1214(3) 0.1808(2) 0.0433(8) Uani 1 d . . .
O14 O 0.7206(2) 0.1089(3) 0.1069(2) 0.0576(8) Uani 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 0.0033 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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd O1 84.35(8) . . ?
O3 Gd O10 67.77(9) . . ?
O1 Gd O10 77.92(9) . . ?
O3 Gd O5 74.26(9) . . ?
O1 Gd O5 73.96(9) . . ?
O10 Gd O5 134.35(9) . . ?
O3 Gd O13 103.00(9) . . ?
O1 Gd O13 143.01(9) . . ?
O10 Gd O13 71.91(9) . . ?
O5 Gd O13 143.03(9) . . ?
O3 Gd O2 141.50(9) . . ?
O1 Gd O2 64.10(8) . . ?
O10 Gd O2 121.54(8) . . ?
O5 Gd O2 76.09(9) . . ?
O13 Gd O2 115.45(9) . . ?
O3 Gd O6 67.37(8) . . ?
O1 Gd O6 143.97(9) . . ?
O10 Gd O6 109.09(9) . . ?
O5 Gd O6 77.07(9) . . ?
O13 Gd O6 68.39(10) . . ?
O2 Gd O6 128.02(9) . . ?
O3 Gd O7 114.57(9) . . ?
O1 Gd O7 136.20(9) . . ?
O10 Gd O7 145.14(10) . . ?
O5 Gd O7 74.19(10) . . ?
O13 Gd O7 73.87(10) . . ?
O2 Gd O7 79.60(9) . . ?
O6 Gd O7 50.46(9) . . ?
O3 Gd O9 116.67(9) . . ?
O1 Gd O9 72.39(9) . . ?
O10 Gd O9 50.30(9) . . ?
O5 Gd O9 143.04(9) . . ?
O13 Gd O9 71.99(9) . . ?
O2 Gd O9 75.82(8) . . ?
O6 Gd O9 139.80(9) . . ?
O7 Gd O9 123.02(9) . . ?
O3 Gd O12 150.77(9) . . ?
O1 Gd O12 117.12(9) . . ?
O10 Gd O12 96.12(9) . . ?
O5 Gd O12 128.62(9) . . ?
O13 Gd O12 47.84(9) . . ?
O2 Gd O12 67.60(9) . . ?
O6 Gd O12 97.64(9) . . ?
O7 Gd O12 64.70(10) . . ?
O9 Gd O12 58.49(9) . . ?
N2 Cu O1 171.40(13) . . ?
N2 Cu N1 83.66(13) . . ?
O1 Cu N1 96.14(11) . . ?
N2 Cu N3 80.84(12) . . ?
O1 Cu N3 97.25(11) . . ?
N1 Cu N3 159.74(12) . . ?
N2 Cu O4 103.03(13) . . ?
O1 Cu O4 85.53(10) . . ?
N1 Cu O4 97.72(11) . . ?
N3 Cu O4 98.42(11) . . ?
C1 O1 Cu 121.4(2) . . ?
C1 O1 Gd 124.1(2) . . ?
Cu O1 Gd 114.23(10) . . ?
O1 C1 C6 125.7(3) . . ?
O1 C1 C2 116.6(3) . . ?
C6 C1 C2 117.6(3) . . ?
C3 C2 O2 123.2(3) . . ?
C3 C2 C1 122.4(3) . . ?
O2 C2 C1 114.4(3) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 C7 124.8(3) . . ?
C5 C6 C7 115.3(3) . . ?
N1 C7 C6 124.8(3) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
C2 O2 C8 116.5(3) . . ?
C2 O2 Gd 118.90(19) . . ?
C8 O2 Gd 124.5(2) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N1 C9 121.0(3) . . ?
C7 N1 Cu 123.8(3) . . ?
C9 N1 Cu 115.2(2) . . ?
C12 C9 N1 112.4(3) . . ?
C12 C9 C11 111.3(4) . . ?
N1 C9 C11 106.8(3) . . ?
C12 C9 C10 109.2(3) . . ?
N1 C9 C10 106.4(3) . . ?
C11 C9 C10 110.6(3) . . ?
N2 C10 C9 107.7(3) . . ?
N2 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
N2 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N2 C10 128.6(3) . . ?
C13 N2 Cu 116.7(3) . . ?
C10 N2 Cu 114.6(2) . . ?
N2 C13 C15 126.0(3) . . ?
N2 C13 C14 113.5(3) . . ?
C15 C13 C14 120.5(3) . . ?
N3 C14 C13 114.7(3) . . ?
N3 C14 C16 125.0(3) . . ?
C13 C14 C16 120.3(3) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 N3 O3 119.6(3) . . ?
C14 N3 Cu 113.6(2) . . ?
O3 N3 Cu 126.7(2) . . ?
N3 O3 Gd 114.45(18) . . ?
Cu O4 H41 95(3) . . ?
Cu O4 H42 109(3) . . ?
H41 O4 H42 111(4) . . ?
Gd O5 H51 108(3) . . ?
Gd O5 H52 121(2) . . ?
H51 O5 H52 112(4) . . ?
N4 O6 Gd 96.6(2) . . ?
N4 O7 Gd 94.0(2) . . ?
O8 N4 O6 121.3(4) . . ?
O8 N4 O7 121.4(4) . . ?
O6 N4 O7 117.3(3) . . ?
N5 O9 Gd 93.9(2) . . ?
N5 O10 Gd 100.2(2) . . ?
O11 N5 O10 122.3(4) . . ?
O11 N5 O9 122.2(4) . . ?
O10 N5 O9 115.5(3) . . ?
N6 O12 Gd 91.1(2) . . ?
N6 O13 Gd 103.4(2) . . ?
O12 N6 O14 121.9(4) . . ?
O12 N6 O13 117.6(4) . . ?
O14 N6 O13 118.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd O3 2.360(2) . ?
Gd O1 2.373(2) . ?
Gd O10 2.464(3) . ?
Gd O5 2.479(3) . ?
Gd O13 2.481(3) . ?
Gd O2 2.493(2) . ?
Gd O6 2.493(3) . ?
Gd O7 2.549(3) . ?
Gd O9 2.590(3) . ?
Gd O12 2.738(4) . ?
Cu N2 1.919(3) . ?
Cu O1 1.929(2) . ?
Cu N1 1.941(3) . ?
Cu N3 1.996(3) . ?
Cu O4 2.391(3) . ?
O1 C1 1.344(4) . ?
C1 C6 1.394(5) . ?
C1 C2 1.407(5) . ?
C2 C3 1.385(5) . ?
C2 O2 1.390(4) . ?
C3 C4 1.398(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.416(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.446(5) . ?
C7 N1 1.298(5) . ?
C7 H7 0.9300 . ?
O2 C8 1.455(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N1 C9 1.506(5) . ?
C9 C12 1.506(6) . ?
C9 C11 1.520(6) . ?
C9 C10 1.541(5) . ?
C10 N2 1.475(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N2 C13 1.280(4) . ?
C13 C15 1.485(4) . ?
C13 C14 1.496(5) . ?
C14 N3 1.276(4) . ?
C14 C16 1.497(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N3 O3 1.341(4) . ?
O4 H41 0.93(4) . ?
O4 H42 0.95(4) . ?
O5 H51 0.95(4) . ?
O5 H52 0.93(3) . ?
O6 N4 1.259(4) . ?
O7 N4 1.259(5) . ?
N4 O8 1.239(4) . ?
O9 N5 1.276(4) . ?
O10 N5 1.267(4) . ?
N5 O11 1.210(4) . ?
O12 N6 1.238(4) . ?
O13 N6 1.251(4) . ?
N6 O14 1.242(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H41 O8 0.93(4) 2.03(4) 2.951(5) 170(4) 3_656
O4 H41 O6 0.93(4) 2.32(3) 2.967(4) 127(3) 3_656
O4 H42 O14 0.95(4) 1.92(4) 2.862(5) 168(4) 2_455
O5 H51 O4 0.95(4) 1.97(4) 2.881(4) 160(4) .
O5 H52 O3 0.93(3) 2.08(4) 2.997(4) 169(3) 3_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd O1 Cu N3 -1.01(13) . . . . ?
O1 Cu N3 O3 15.2(3) . . . . ?
Cu N3 O3 Gd -21.6(3) . . . . ?
N3 O3 Gd O1 14.7(2) . . . . ?
O3 Gd O1 Cu -5.64(11) . . . . ?
