#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:07:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179094 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305624.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_4305624
loop_
_publ_author_name
'Fatima Zohra Chiboub Fellah'
'Jean-Pierre Costes'
'Françoise Dahan'
'Carine Duhayon'
'Ghenadie Novitchi'
'Jean-Pierre Tuchagues'
'Laure Vendier'
_publ_contact_author
;
Costes Jean-Pierre
;
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       jean-pierre.costes@lcc-toulouse.fr
_publ_section_title
;
Di- and Triheteronuclear Cu-Gd and Cu-Gd-Cu Complexes with
Dissymmetric Double Bridge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6444
_journal_page_last               6451
_journal_paper_doi               10.1021/ic800599r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C28 H44 Cu2 Gd2 N10 O26'
_chemical_formula_sum            'C28 H44 Cu2 Gd2 N10 O26'
_chemical_formula_weight         1378.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-01-30
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                106.596(15)
_cell_angle_beta                 106.306(13)
_cell_angle_gamma                99.418(15)
_cell_formula_units_Z            1
_cell_length_a                   7.9420(10)
_cell_length_b                   11.8453(16)
_cell_length_c                   13.2253(15)
_cell_measurement_reflns_used    7010
_cell_measurement_temperature    180
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1103.4(3)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.118
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10970
_diffrn_reflns_theta_full        25.067
_diffrn_reflns_theta_max         26.111
_diffrn_reflns_theta_min         2.706
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.02
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.95
_refine_diff_density_min         -2.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000113
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.67 -0.954 1.92 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0940
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0743
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2432
_reflns_number_total             4057
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            ic800599r-file004_3.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4305624
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.1546(13) 0.6641(9) 0.3692(8) 0.0351 1.0000 Uani . . . . . .
O2 O -0.0616(13) 0.5400(9) 0.1675(8) 0.0348 1.0000 Uani . . . . . .
O3 O 0.2701(11) 0.5542(8) 0.5015(7) 0.0245 1.0000 Uani . . . . . .
O4 O -0.1574(12) 0.4693(8) 0.3359(8) 0.0296 1.0000 Uani . . . . . .
O5 O 0.4506(12) 0.4921(10) 0.3315(9) 0.0396 1.0000 Uani . . . . . .
O6 O 0.5776(16) 0.5631(13) 0.2286(13) 0.0643 1.0000 Uani . . . . . .
O7 O 0.2889(13) 0.5393(12) 0.1978(10) 0.0483 1.0000 Uani . . . . . .
O8 O -0.1070(13) 0.2592(10) 0.1760(9) 0.0450 1.0000 Uani . . . . . .
O9 O 0.1457(18) 0.2864(13) 0.1510(11) 0.0665 1.0000 Uani . . . . . .
O10 O -0.036(2) 0.1081(12) 0.0727(12) 0.0727 1.0000 Uani . . . . . .
O11 O 0.0136(12) 0.3171(9) 0.4162(9) 0.0369 1.0000 Uani . . . . . .
O12 O 0.2617(16) 0.3030(11) 0.3854(10) 0.0501 1.0000 Uani . . . . . .
O13 O 0.1691(18) 0.2088(11) 0.4868(11) 0.0572 1.0000 Uani . . . . . .
C1 C 0.407(2) 0.9120(16) 0.7333(15) 0.0482 1.0000 Uani . . . . . .
C2 C 0.537(2) 0.9826(16) 0.8571(15) 0.0482 1.0000 Uani . . . . . .
C3 C 0.527(2) 1.1149(15) 0.8954(15) 0.0482 1.0000 Uani . . . . . .
C4 C 0.529(2) 1.1764(16) 0.8167(15) 0.0482 1.0000 Uani . . . . . .
C5 C 0.419(2) 1.1082(16) 0.6958(15) 0.0482 1.0000 Uani . . . . . .
C6 C 0.424(2) 0.9744(16) 0.6575(15) 0.0482 1.0000 Uani . . . . . .
C7 C 0.233(2) 0.9300(15) 0.4637(14) 0.0393 1.0000 Uani . . . . . .
C8 C 0.1247(18) 0.8583(13) 0.3517(11) 0.0297 1.0000 Uani . . . . . .
C9 C 0.0582(19) 0.9174(14) 0.2734(14) 0.0357 1.0000 Uani . . . . . .
C10 C -0.0436(19) 0.8522(14) 0.1625(13) 0.0384 1.0000 Uani . . . . . .
C11 C -0.0865(19) 0.7251(14) 0.1233(13) 0.0370 1.0000 Uani . . . . . .
C12 C -0.0229(18) 0.6659(13) 0.1954(12) 0.0323 1.0000 Uani . . . . . .
C13 C 0.0881(17) 0.7301(12) 0.3077(11) 0.0270 1.0000 Uani . . . . . .
C14 C -0.198(2) 0.4701(16) 0.0572(13) 0.0478 1.0000 Uani . . . . . .
N3 N 0.4462(16) 0.5324(11) 0.2525(11) 0.0336 1.0000 Uani . . . . . .
N4 N -0.0033(18) 0.2113(13) 0.1291(12) 0.0421 1.0000 Uani . . . . . .
N5 N 0.1480(15) 0.2743(10) 0.4330(10) 0.0310 1.0000 Uani . . . . . .
Gd1 Gd 0.12004(9) 0.45147(7) 0.30898(6) 0.0259 1.0000 Uani . . . . . .
Cu2 Cu 0.2810(2) 0.72403(14) 0.52802(13) 0.0285 1.0000 Uani . . . . . .
N1 N 0.4140(15) 0.7861(9) 0.6929(9) 0.0283 1.0000 Uani . . . . . .
N2 N 0.3025(16) 0.8930(11) 0.5437(11) 0.0378 1.0000 Uani . . . . . .
H11 H 0.2834 0.9083 0.7346 0.0590 1.0000 Uiso R . . . . .
H21 H 0.5037 0.9422 0.9055 0.0590 1.0000 Uiso R . . . . .
H22 H 0.6614 0.9830 0.8616 0.0591 1.0000 Uiso R . . . . .
H31 H 0.6264 1.1616 0.9658 0.0590 1.0000 Uiso R . . . . .
H32 H 0.4110 1.1127 0.9073 0.0590 1.0000 Uiso R . . . . .
H41 H 0.4866 1.2480 0.8405 0.0590 1.0000 Uiso R . . . . .
H42 H 0.6554 1.2007 0.8224 0.0590 1.0000 Uiso R . . . . .
H51 H 0.4640 1.1493 0.6512 0.0590 1.0000 Uiso R . . . . .
H52 H 0.2925 1.1080 0.6840 0.0591 1.0000 Uiso R . . . . .
H61 H 0.5484 0.9783 0.6559 0.0590 1.0000 Uiso R . . . . .
H71 H 0.2557 1.0145 0.4832 0.0480 1.0000 Uiso R . . . . .
H91 H 0.0860 1.0023 0.2994 0.0499 1.0000 Uiso R . . . . .
H101 H -0.0853 0.8926 0.1133 0.0460 1.0000 Uiso R . . . . .
H111 H -0.1558 0.6804 0.0483 0.0480 1.0000 Uiso R . . . . .
H141 H -0.2185 0.3847 0.0458 0.0670 1.0000 Uiso R . . . . .
H142 H -0.3112 0.4918 0.0520 0.0670 1.0000 Uiso R . . . . .
H143 H -0.1566 0.4866 0.0001 0.0670 1.0000 Uiso R . . . . .
H12 H 0.5249 0.7823 0.7067 0.0324 1.0000 Uiso R . . . . .
H13 H 0.3618 0.7438 0.7241 0.0324 1.0000 Uiso R . . . . .
H33 H 0.3094 0.5238 0.5487 0.0292 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Gd -0.1653 3.9035 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454 101.3980
2.4196 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 . O1 . Gd1 . 127.9(8) yes
C13 . O1 . Cu2 . 126.1(8) yes
Gd1 . O1 . Cu2 . 105.9(4) yes
C12 . O2 . C14 . 115.1(11) yes
C12 . O2 . Gd1 . 118.5(8) yes
C14 . O2 . Gd1 . 126.4(8) yes
Gd1 . O3 . Cu2 . 106.5(4) yes
Gd1 . O3 . H33 . 126.8 no
Cu2 . O3 . H33 . 126.7 no
N3 . O5 . Gd1 . 99.1(7) yes
N3 . O7 . Gd1 . 95.7(8) yes
N4 . O8 . Gd1 . 98.0(8) yes
N4 . O9 . Gd1 . 97.0(9) yes
Cu2 2_566 O11 . N5 . 130.1(8) yes
Cu2 2_566 O11 . Gd1 . 133.5(4) yes
N5 . O11 . Gd1 . 96.4(7) yes
N5 . O12 . Gd1 . 98.7(7) yes
C2 . C1 . C6 . 114.0(15) yes
C2 . C1 . N1 . 112.6(13) yes
C6 . C1 . N1 . 113.1(14) yes
C2 . C1 . H11 . 105.8 no
C6 . C1 . H11 . 104.7 no
N1 . C1 . H11 . 105.6 no
C1 . C2 . C3 . 110.6(14) yes
C1 . C2 . H21 . 109.2 no
C3 . C2 . H21 . 110.0 no
C1 . C2 . H22 . 109.1 no
C3 . C2 . H22 . 108.2 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 115.7(15) yes
C2 . C3 . H31 . 109.2 no
C4 . C3 . H31 . 108.7 no
C2 . C3 . H32 . 106.4 no
C4 . C3 . H32 . 106.8 no
H31 . C3 . H32 . 109.8 no
C3 . C4 . C5 . 118.1(16) yes
C3 . C4 . H41 . 107.0 no
C5 . C4 . H41 . 107.2 no
C3 . C4 . H42 . 106.5 no
C5 . C4 . H42 . 107.9 no
H41 . C4 . H42 . 110.0 no
C4 . C5 . C6 . 112.8(14) yes
C4 . C5 . H51 . 108.2 no
C6 . C5 . H51 . 109.8 no
C4 . C5 . H52 . 109.2 no
C6 . C5 . H52 . 107.0 no
H51 . C5 . H52 . 109.8 no
C5 . C6 . C1 . 115.5(15) yes
C5 . C6 . N2 . 118.1(14) yes
C1 . C6 . N2 . 107.4(14) yes
C5 . C6 . H61 . 104.4 no
C1 . C6 . H61 . 105.0 no
N2 . C6 . H61 . 105.2 no
C8 . C7 . N2 . 127.6(14) yes
C8 . C7 . H71 . 117.0 no
N2 . C7 . H71 . 115.3 no
C7 . C8 . C9 . 119.4(13) yes
C7 . C8 . C13 . 123.7(12) yes
C9 . C8 . C13 . 116.6(12) yes
C8 . C9 . C10 . 121.9(13) yes
C8 . C9 . H91 . 118.4 no
C10 . C9 . H91 . 119.7 no
C9 . C10 . C11 . 119.9(13) yes
C9 . C10 . H101 . 120.3 no
C11 . C10 . H101 . 119.8 no
C10 . C11 . C12 . 119.6(14) yes
C10 . C11 . H111 . 120.3 no
C12 . C11 . H111 . 120.0 no
O2 . C12 . C11 . 125.0(13) yes
O2 . C12 . C13 . 113.3(12) yes
C11 . C12 . C13 . 121.7(13) yes
C8 . C13 . C12 . 119.9(12) yes
C8 . C13 . O1 . 122.9(12) yes
C12 . C13 . O1 . 117.1(12) yes
O2 . C14 . H141 . 109.3 no
O2 . C14 . H142 . 110.5 no
H141 . C14 . H142 . 108.9 no
O2 . C14 . H143 . 109.5 no
H141 . C14 . H143 . 109.4 no
H142 . C14 . H143 . 109.2 no
O7 . N3 . O5 . 115.1(10) yes
O7 . N3 . O6 . 121.3(12) yes
O5 . N3 . O6 . 123.7(12) yes
O8 . N4 . O9 . 112.9(13) yes
O8 . N4 . O10 . 125.5(15) yes
O9 . N4 . O10 . 121.7(14) yes
O12 . N5 . O11 . 115.2(11) yes
O12 . N5 . O13 . 121.9(12) yes
O11 . N5 . O13 . 122.9(12) yes
O2 . Gd1 . O11 . 131.3(3) yes
O2 . Gd1 . O7 . 63.0(3) yes
O11 . Gd1 . O7 . 162.2(3) yes
O2 . Gd1 . O12 . 160.4(3) yes
O11 . Gd1 . O12 . 49.3(3) yes
O7 . Gd1 . O12 . 113.3(4) yes
O2 . Gd1 . O5 . 112.6(3) yes
O11 . Gd1 . O5 . 115.9(3) yes
O7 . Gd1 . O5 . 50.1(3) yes
O12 . Gd1 . O5 . 69.2(4) yes
O2 . Gd1 . O9 . 90.8(4) yes
O11 . Gd1 . O9 . 98.6(4) yes
O7 . Gd1 . O9 . 68.3(4) yes
O12 . Gd1 . O9 . 70.7(5) yes
O5 . Gd1 . O9 . 73.6(4) yes
O2 . Gd1 . O8 . 81.8(3) yes
O11 . Gd1 . O8 . 69.1(4) yes
O7 . Gd1 . O8 . 107.5(4) yes
O12 . Gd1 . O8 . 81.3(4) yes
O5 . Gd1 . O8 . 122.7(4) yes
O2 . Gd1 . O4 . 69.5(3) yes
O11 . Gd1 . O4 . 65.8(3) yes
O7 . Gd1 . O4 . 131.2(3) yes
O12 . Gd1 . O4 . 115.1(4) yes
O5 . Gd1 . O4 . 162.4(3) yes
O2 . Gd1 . O1 . 62.1(3) yes
O11 . Gd1 . O1 . 122.2(3) yes
O7 . Gd1 . O1 . 72.1(4) yes
O12 . Gd1 . O1 . 136.9(4) yes
O5 . Gd1 . O1 . 88.7(3) yes
O2 . Gd1 . O3 . 126.1(3) yes
O11 . Gd1 . O3 . 71.4(3) yes
O7 . Gd1 . O3 . 110.2(4) yes
O12 . Gd1 . O3 . 73.5(3) yes
O5 . Gd1 . O3 . 75.9(3) yes
O9 . Gd1 . O8 . 50.2(4) yes
O9 . Gd1 . O4 . 124.0(4) yes
O8 . Gd1 . O4 . 74.8(3) yes
O9 . Gd1 . O1 . 139.2(4) yes
O8 . Gd1 . O1 . 140.0(3) yes
O4 . Gd1 . O1 . 76.8(3) yes
O9 . Gd1 . O3 . 139.1(4) yes
O8 . Gd1 . O3 . 140.5(3) yes
O4 . Gd1 . O3 . 88.8(3) yes
O1 . Gd1 . O3 . 65.2(3) yes
O11 2_566 Cu2 . O3 . 86.5(3) yes
O11 2_566 Cu2 . O1 . 95.9(4) yes
O3 . Cu2 . O1 . 82.4(4) yes
O11 2_566 Cu2 . N1 . 84.5(4) yes
O3 . Cu2 . N1 . 97.4(4) yes
O1 . Cu2 . N1 . 179.6(4) yes
O11 2_566 Cu2 . N2 . 98.3(5) yes
O3 . Cu2 . N2 . 174.5(5) yes
O1 . Cu2 . N2 . 94.3(5) yes
N1 . Cu2 . N2 . 85.8(5) yes
C1 . N1 . Cu2 . 105.9(9) yes
C1 . N1 . H12 . 110.3 no
Cu2 . N1 . H12 . 110.3 no
C1 . N1 . H13 . 110.7 no
Cu2 . N1 . H13 . 110.1 no
H12 . N1 . H13 . 109.5 no
C6 . N2 . C7 . 124.2(13) yes
C6 . N2 . Cu2 . 111.0(10) yes
C7 . N2 . Cu2 . 124.5(11) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C13 . 1.345(16) yes
O1 . Gd1 . 2.357(10) yes
O1 . Cu2 . 1.912(10) yes
O2 . C12 . 1.387(17) yes
O2 . C14 . 1.455(18) yes
O2 . Gd1 . 2.605(10) yes
O3 . Gd1 . 2.331(9) yes
O3 . Cu2 . 1.924(8) yes
O3 . H33 . 0.820 no
O4 . Gd1 . 2.361(9) yes
O5 . N3 . 1.261(15) yes
O5 . Gd1 . 2.506(9) yes
O6 . N3 . 1.203(16) yes
O7 . N3 . 1.284(15) yes
O7 . Gd1 . 2.562(10) yes
O8 . N4 . 1.274(16) yes
O8 . Gd1 . 2.474(10) yes
O9 . N4 . 1.261(19) yes
O9 . Gd1 . 2.503(12) yes
O10 . N4 . 1.176(18) yes
O11 . Cu2 2_566 2.657(9) yes
O11 . N5 . 1.247(14) yes
O11 . Gd1 . 2.604(10) yes
O12 . N5 . 1.292(16) yes
O12 . Gd1 . 2.531(11) yes
O13 . N5 . 1.195(16) yes
C1 . C2 . 1.56(2) yes
C1 . C6 . 1.43(2) yes
C1 . N1 . 1.45(2) yes
C1 . H11 . 0.984 no
C2 . C3 . 1.53(2) yes
C2 . H21 . 0.970 no
C2 . H22 . 0.970 no
C3 . C4 . 1.43(2) yes
C3 . H31 . 0.974 no
C3 . H32 . 0.972 no
C4 . C5 . 1.49(2) yes
C4 . H41 . 0.968 no
C4 . H42 . 0.970 no
C5 . C6 . 1.53(2) yes
C5 . H51 . 0.970 no
C5 . H52 . 0.969 no
C6 . N2 . 1.48(2) yes
C6 . H61 . 0.984 no
C7 . C8 . 1.41(2) yes
C7 . N2 . 1.28(2) yes
C7 . H71 . 0.932 no
C8 . C9 . 1.438(18) yes
C8 . C13 . 1.41(2) yes
C9 . C10 . 1.37(2) yes
C9 . H91 . 0.931 no
C10 . C11 . 1.39(2) yes
C10 . H101 . 0.933 no
C11 . C12 . 1.37(2) yes
C11 . H111 . 0.930 no
C12 . C13 . 1.40(2) yes
C14 . H141 . 0.959 no
C14 . H142 . 0.961 no
C14 . H143 . 0.961 no
Cu2 . N1 . 1.987(11) yes
Cu2 . N2 . 1.926(12) yes
N1 . H12 . 0.860 no
N1 . H13 . 0.860 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O3 . H33 . O5 2_666 147 0.82 2.18 2.905(14) yes
