#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:50:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/70/7047029.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_7047029
loop_
_publ_author_name
'Alexandropoulos, Dimitris I.'
'Cunha-Silva, Luis'
'Tang, Jinkui'
'Stamatatos, Theocharis C.'
_publ_section_title
;
 Heterometallic Cu/Ln cluster chemistry: ferromagnetically-coupled
 {Cu₄Ln₂} complexes exhibiting single-molecule
 magnetism and magnetocaloric properties.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11934
_journal_page_last               11941
_journal_paper_doi               10.1039/c8dt01780h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C30 H30 Cu4 Gd2 N16 O30, 4(C2 H3 N)'
_chemical_formula_sum            'C38 H42 Cu4 Gd2 N20 O30'
_chemical_formula_weight         1827.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             '02 May 2018'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                83.6970(10)
_cell_angle_beta                 76.1030(10)
_cell_angle_gamma                80.9220(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4453(2)
_cell_length_b                   11.8205(2)
_cell_length_c                   12.1310(2)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     1568.77(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '172 \mm'
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  PILATUS2M
_diffrn_measurement_method       φ-scan
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         'Beamline BM1A, SNBL, ESRF, Grenoble, France'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68239
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13764
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        23.964
_diffrn_reflns_theta_max         23.964
_diffrn_reflns_theta_min         3.554
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.165
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       plate
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²+3.0629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4797
_reflns_number_total             4934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01780h2.cif
_cod_data_source_block           DA2888(Cu4Gd2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047029--7047031.cif.
;
_cod_database_code               7047029
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.939
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.10800(2) 0.66043(2) -0.11340(2) 0.02752(9) Uani 1 1 d . . . . .
Cu1 Cu 0.17420(4) 0.68737(4) -0.08191(4) 0.03020(13) Uani 1 1 d . . . . .
Cu2 Cu -0.06072(4) 0.73163(4) 0.12936(4) 0.03069(13) Uani 1 1 d . . . . .
O14 O -0.1107(4) 0.9689(3) 0.0920(3) 0.0620(10) Uani 1 1 d . . . . .
O7 O -0.1307(3) 0.4526(2) -0.1070(2) 0.0323(6) Uani 1 1 d . . . . .
O12 O -0.0995(4) 0.8743(3) -0.4091(3) 0.0654(11) Uani 1 1 d . . . . .
O11 O -0.0089(3) 0.7507(3) -0.3001(3) 0.0423(7) Uani 1 1 d . . . . .
O1 O -0.1291(2) 0.6130(2) 0.0815(2) 0.0279(6) Uani 1 1 d . . . . .
O9 O -0.1823(3) 0.3748(2) -0.2404(3) 0.0407(7) Uani 1 1 d . . . . .
O4 O -0.2672(3) 0.8113(3) -0.0114(3) 0.0401(7) Uani 1 1 d . . . . .
O2 O -0.0958(2) 0.4193(2) 0.1398(2) 0.0278(6) Uani 1 1 d . . . . .
O6 O -0.4601(3) 0.8087(3) 0.0071(4) 0.0576(9) Uani 1 1 d . . . . .
O15 O 0.0176(4) 1.0308(3) 0.1709(3) 0.0544(9) Uani 1 1 d . . . . .
O10 O -0.1988(3) 0.8083(3) -0.2438(3) 0.0502(8) Uani 1 1 d . . . . .
O8 O -0.1529(3) 0.5543(2) -0.2609(2) 0.0395(7) Uani 1 1 d . . . . .
O3 O 0.0073(2) 0.7678(2) -0.0334(2) 0.0298(6) Uani 1 1 d D . . . .
H5 H 0.010(5) 0.840(2) -0.061(4) 0.045 Uiso 1 1 d D U . . .
O13 O 0.0006(3) 0.8509(2) 0.1883(3) 0.0416(7) Uani 1 1 d . . . . .
O5 O -0.3293(3) 0.6646(2) -0.0614(3) 0.0385(7) Uani 1 1 d . . . . .
N5 N -0.0330(4) 0.9532(3) 0.1495(3) 0.0442(9) Uani 1 1 d . . . . .
N4 N 0.2391(4) 0.8023(3) -0.2555(3) 0.0463(9) Uani 1 1 d . . . . .
N3 N 0.2433(3) 0.7834(3) 0.0043(3) 0.0372(8) Uani 1 1 d . . . . .
N7 N -0.1567(3) 0.4573(3) -0.2045(3) 0.0325(7) Uani 1 1 d . . . . .
N2 N -0.1098(3) 0.6534(3) 0.2819(3) 0.0318(7) Uani 1 1 d . . . . .
N1 N -0.3199(3) 0.4248(3) 0.1261(3) 0.0331(7) Uani 1 1 d . . . . .
N8 N -0.1020(4) 0.8136(3) -0.3206(3) 0.0445(9) Uani 1 1 d . . . . .
N6 N -0.3555(3) 0.7637(3) -0.0204(3) 0.0413(9) Uani 1 1 d . . . . .
C8 C -0.1821(4) 0.4819(4) 0.3780(3) 0.0357(9) Uani 1 1 d . . . . .
H8 H -0.2121 0.4121 0.3749 0.043 Uiso 1 1 calc R U . . .
C1 C -0.4347(4) 0.4151(4) 0.1226(4) 0.0427(11) Uani 1 1 d . . . . .
H1A H -0.4494 0.3507 0.0899 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2847(5) 0.9036(5) 0.1534(5) 0.0590(14) Uani 1 1 d . . . . .
H13A H 0.2857 0.9838 0.1229 0.089 Uiso 1 1 calc R U . . .
H13B H 0.3635 0.8729 0.1709 0.089 Uiso 1 1 calc R U . . .
H13C H 0.2205 0.8994 0.2230 0.089 Uiso 1 1 calc R U . . .
C12 C 0.2618(4) 0.8361(4) 0.0693(4) 0.0415(10) Uani 1 1 d . . . . .
C14 C 0.2186(5) 0.8585(5) -0.3318(5) 0.0574(13) Uani 1 1 d . . . . .
C9 C -0.1670(4) 0.5132(4) 0.4796(4) 0.0413(10) Uani 1 1 d . . . . .
H9 H -0.1871 0.4656 0.5478 0.050 Uiso 1 1 calc R U . . .
C10 C -0.1216(5) 0.6158(4) 0.4804(4) 0.0457(11) Uani 1 1 d . . . . .
H10 H -0.1101 0.6386 0.5493 0.055 Uiso 1 1 calc R U . . .
C3 C -0.5100(4) 0.5888(4) 0.2130(5) 0.0494(12) Uani 1 1 d . . . . .
H3 H -0.5759 0.6444 0.2439 0.059 Uiso 1 1 calc R U . . .
C6 C -0.1653(4) 0.5249(3) 0.1648(3) 0.0284(8) Uani 1 1 d . . . . .
C4 C -0.3926(4) 0.6000(4) 0.2155(4) 0.0384(10) Uani 1 1 d . . . . .
H4 H -0.3762 0.6638 0.2477 0.046 Uiso 1 1 calc R U . . .
C5 C -0.2996(4) 0.5175(3) 0.1707(3) 0.0315(8) Uani 1 1 d . . . . .
C15 C 0.1899(9) 0.9331(9) -0.4279(7) 0.118(4) Uani 1 1 d . . . . .
H15A H 0.2350 0.9991 -0.4401 0.178 Uiso 1 1 calc R U . . .
H15B H 0.1025 0.9603 -0.4121 0.178 Uiso 1 1 calc R U . . .
H15C H 0.2129 0.8903 -0.4964 0.178 Uiso 1 1 calc R U . . .
C2 C -0.5302(4) 0.4947(5) 0.1645(5) 0.0547(13) Uani 1 1 d . . . . .
H2 H -0.6102 0.4859 0.1606 0.066 Uiso 1 1 calc R U . . .
C7 C -0.1525(3) 0.5550(3) 0.2801(3) 0.0287(8) Uani 1 1 d . . . . .
C11 C -0.0935(4) 0.6839(4) 0.3807(3) 0.0387(10) Uani 1 1 d . . . . .
H11 H -0.0622 0.7536 0.3814 0.046 Uiso 1 1 calc R U . . .
N9 N 0.3470(10) 0.1341(8) 0.6692(9) 0.150(4) Uani 1 1 d . . . . .
C17 C 0.3839(9) 0.0668(7) 0.7352(8) 0.098(3) Uani 1 1 d . . . . .
C16 C 0.4254(7) -0.0159(6) 0.8164(6) 0.0777(18) Uani 1 1 d . . . . .
H16A H 0.3747 -0.0779 0.8336 0.117 Uiso 1 1 calc R U . . .
H16B H 0.4203 0.0208 0.8863 0.117 Uiso 1 1 calc R U . . .
H16C H 0.5100 -0.0477 0.7853 0.117 Uiso 1 1 calc R U . . .
C19 C 0.4849(9) 0.3258(9) 0.4477(8) 0.105(3) Uani 1 1 d . . . . .
N10 N 0.6447(19) 0.2402(19) 0.5853(14) 0.150(8) Uani 0.5 1 d . . P A 2
C18 C 0.4190(12) 0.2576(14) 0.3888(13) 0.082(4) Uani 0.5 1 d . . P B 1
H18A H 0.3518 0.3083 0.3647 0.123 Uiso 0.5 1 calc R U P B 1
H18B H 0.3870 0.1951 0.4416 0.123 Uiso 0.5 1 calc R U P B 1
H18C H 0.4758 0.2254 0.3219 0.123 Uiso 0.5 1 calc R U P B 1
N11 N 0.5315(18) 0.3814(19) 0.4787(14) 0.123(7) Uani 0.5 1 d . . P B 1
C20 C 0.5782(18) 0.2804(18) 0.5292(13) 0.099(5) Uani 0.5 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.3500 1.1990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd 0.0800 3.9840 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O1 Gd1 O2 88.36(9) . 2_565
O1 Gd1 O3 68.29(9) . .
O2 Gd1 O3 67.45(9) 2_565 .
O1 Gd1 O5 81.98(10) . .
O2 Gd1 O5 157.30(9) 2_565 .
O3 Gd1 O5 126.20(9) . .
O1 Gd1 O11 153.29(10) . .
O2 Gd1 O11 75.73(10) 2_565 .
O3 Gd1 O11 85.67(9) . .
O5 Gd1 O11 120.10(11) . .
O1 Gd1 O8 129.84(9) . .
O2 Gd1 O8 95.57(10) 2_565 .
O3 Gd1 O8 156.39(10) . .
O5 Gd1 O8 75.54(10) . .
O11 Gd1 O8 73.89(10) . .
O1 Gd1 O10 138.85(10) . .
O2 Gd1 O10 126.54(10) 2_565 .
O3 Gd1 O10 102.65(10) . .
O5 Gd1 O10 71.63(11) . .
O11 Gd1 O10 50.84(11) . .
O8 Gd1 O10 73.63(11) . .
O1 Gd1 O7 80.69(9) . .
O2 Gd1 O7 80.52(9) 2_565 .
O3 Gd1 O7 135.16(9) . .
O5 Gd1 O7 77.67(9) . .
O11 Gd1 O7 116.70(9) . .
O8 Gd1 O7 51.13(9) . .
O10 Gd1 O7 121.79(10) . .
O1 Gd1 O4 72.87(10) . .
O2 Gd1 O4 143.65(9) 2_565 .
O3 Gd1 O4 76.64(9) . .
O5 Gd1 O4 51.58(9) . .
O11 Gd1 O4 107.80(11) . .
O8 Gd1 O4 120.45(10) . .
O10 Gd1 O4 66.01(11) . .
O7 Gd1 O4 124.74(9) . .
O1 Gd1 N6 77.71(10) . .
O2 Gd1 N6 165.05(10) 2_565 .
O3 Gd1 N6 101.81(10) . .
O5 Gd1 N6 26.01(10) . .
O11 Gd1 N6 114.92(11) . .
O8 Gd1 N6 97.53(11) . .
O10 Gd1 N6 64.65(11) . .
O7 Gd1 N6 102.25(10) . .
O4 Gd1 N6 25.67(10) . .
O1 Gd1 N8 156.13(10) . .
O2 Gd1 N8 101.00(11) 2_565 .
O3 Gd1 N8 94.89(10) . .
O5 Gd1 N8 95.95(11) . .
O11 Gd1 N8 25.27(12) . .
O8 Gd1 N8 71.55(10) . .
O10 Gd1 N8 25.58(12) . .
O7 Gd1 N8 122.29(9) . .
O4 Gd1 N8 87.15(11) . .
N6 Gd1 N8 89.99(12) . .
O1 Gd1 N7 105.26(9) . .
O2 Gd1 N7 88.83(9) 2_565 .
O3 Gd1 N7 155.16(9) . .
O5 Gd1 N7 74.14(9) . .
O11 Gd1 N7 95.87(10) . .
O8 Gd1 N7 25.45(9) . .
O10 Gd1 N7 97.36(11) . .
O7 Gd1 N7 25.72(9) . .
O4 Gd1 N7 125.65(9) . .
N6 Gd1 N7 99.98(10) . .
N8 Gd1 N7 96.91(10) . .
O2 Cu1 N1 83.66(12) 2_565 2_565
O2 Cu1 O3 84.18(11) 2_565 .
N1 Cu1 O3 166.31(12) 2_565 .
O2 Cu1 N3 169.88(13) 2_565 .
N1 Cu1 N3 97.60(14) 2_565 .
O3 Cu1 N3 93.28(13) . .
O2 Cu1 N4 98.98(12) 2_565 .
N1 Cu1 N4 89.33(14) 2_565 .
O3 Cu1 N4 98.77(13) . .
N3 Cu1 N4 91.08(14) . .
O2 Cu1 Gd1 41.23(8) 2_565 .
N1 Cu1 Gd1 124.89(9) 2_565 .
O3 Cu1 Gd1 43.22(7) . .
N3 Cu1 Gd1 136.34(11) . .
N4 Cu1 Gd1 98.25(10) . .
O1 Cu2 O13 175.94(12) . .
O1 Cu2 O3 86.15(11) . .
O13 Cu2 O3 97.73(12) . .
O1 Cu2 N2 83.86(12) . .
O13 Cu2 N2 92.58(13) . .
O3 Cu2 N2 164.68(12) . .
O1 Cu2 Gd1 42.89(7) . .
O13 Cu2 Gd1 140.52(9) . .
O3 Cu2 Gd1 44.95(7) . .
N2 Cu2 Gd1 126.71(9) . .
N7 O7 Gd1 96.2(2) . .
N8 O11 Gd1 97.3(2) . .
C6 O1 Cu2 116.3(2) . .
C6 O1 Gd1 140.2(2) . .
Cu2 O1 Gd1 103.16(10) . .
N6 O4 Gd1 94.1(2) . .
C6 O2 Cu1 115.6(2) . 2_565
C6 O2 Gd1 137.5(2) . 2_565
Cu1 O2 Gd1 105.63(11) 2_565 2_565
N8 O10 Gd1 96.3(3) . .
N7 O8 Gd1 97.3(2) . .
Cu2 O3 Cu1 111.35(13) . .
Cu2 O3 Gd1 99.48(11) . .
Cu1 O3 Gd1 102.25(11) . .
Cu2 O3 H5 120(3) . .
Cu1 O3 H5 106(3) . .
Gd1 O3 H5 116(3) . .
N5 O13 Cu2 114.3(3) . .
N6 O5 Gd1 97.2(2) . .
O14 N5 O15 123.9(4) . .
O14 N5 O13 119.3(4) . .
O15 N5 O13 116.8(4) . .
C14 N4 Cu1 150.9(4) . .
C12 N3 Cu1 166.2(4) . .
O9 N7 O8 122.6(3) . .
O9 N7 O7 122.2(3) . .
O8 N7 O7 115.2(3) . .
O9 N7 Gd1 177.1(3) . .
O8 N7 Gd1 57.23(17) . .
O7 N7 Gd1 58.05(17) . .
C7 N2 C11 119.7(3) . .
C7 N2 Cu2 113.2(3) . .
C11 N2 Cu2 126.8(3) . .
C5 N1 C1 118.6(4) . .
C5 N1 Cu1 113.9(3) . 2_565
C1 N1 Cu1 127.4(3) . 2_565
O12 N8 O11 122.2(4) . .
O12 N8 O10 122.3(4) . .
O11 N8 O10 115.5(3) . .
O12 N8 Gd1 177.7(3) . .
O11 N8 Gd1 57.4(2) . .
O10 N8 Gd1 58.2(2) . .
O6 N6 O4 122.3(4) . .
O6 N6 O5 121.1(4) . .
O4 N6 O5 116.6(3) . .
O6 N6 Gd1 173.4(3) . .
O4 N6 Gd1 60.2(2) . .
O5 N6 Gd1 56.78(19) . .
C9 C8 C7 118.6(4) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
N1 C1 C2 122.0(4) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 C12 C13 179.6(6) . .
N4 C14 C15 178.4(8) . .
C8 C9 C10 119.0(4) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C11 C10 C9 119.6(4) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C4 C3 C2 118.8(4) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
O2 C6 O1 112.0(3) . .
O2 C6 C7 108.8(3) . .
O1 C6 C7 109.4(3) . .
O2 C6 C5 109.8(3) . .
O1 C6 C5 107.8(3) . .
C7 C6 C5 109.1(3) . .
C5 C4 C3 119.1(4) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 122.0(4) . .
N1 C5 C6 115.0(3) . .
C4 C5 C6 123.0(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C1 C2 C3 119.5(4) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
N2 C7 C8 122.0(4) . .
N2 C7 C6 116.7(3) . .
C8 C7 C6 121.4(3) . .
N2 C11 C10 121.2(4) . .
N2 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
N9 C17 C16 178.4(11) . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N11 C19 C18 172.1(17) . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N10 C20 C19 175(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.332(2) .
Gd1 O2 2.333(3) 2_565
Gd1 O3 2.389(3) .
Gd1 O5 2.453(3) .
Gd1 O11 2.484(3) .
Gd1 O8 2.486(3) .
Gd1 O10 2.500(3) .
Gd1 O7 2.502(3) .
Gd1 O4 2.531(3) .
Gd1 N6 2.909(4) .
Gd1 N8 2.925(4) .
Gd1 N7 2.932(3) .
Cu1 O2 1.935(2) 2_565
Cu1 N1 1.963(3) 2_565
Cu1 O3 1.977(3) .
Cu1 N3 1.988(3) .
Cu1 N4 2.402(4) .
Cu2 O1 1.913(2) .
Cu2 O13 1.940(3) .
Cu2 O3 1.967(3) .
Cu2 N2 1.970(3) .
O14 N5 1.237(5) .
O7 N7 1.280(4) .
O12 N8 1.221(5) .
O11 N8 1.259(5) .
O1 C6 1.408(5) .
O9 N7 1.214(4) .
O4 N6 1.264(5) .
O2 C6 1.391(5) .
O2 Cu1 1.935(2) 2_565
O2 Gd1 2.333(3) 2_565
O6 N6 1.214(5) .
O15 N5 1.239(5) .
O10 N8 1.270(5) .
O8 N7 1.270(4) .
O3 H5 0.880(19) .
O13 N5 1.284(5) .
O5 N6 1.286(5) .
N4 C14 1.129(7) .
N3 C12 1.134(6) .
N2 C7 1.336(5) .
N2 C11 1.351(5) .
N1 C5 1.348(5) .
N1 C1 1.348(6) .
N1 Cu1 1.963(3) 2_565
C8 C9 1.381(6) .
C8 C7 1.394(6) .
C8 H8 0.9500 .
C1 C2 1.361(7) .
C1 H1A 0.9500 .
C13 C12 1.455(6) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.453(9) .
C9 C10 1.394(6) .
C9 H9 0.9500 .
C10 C11 1.376(6) .
C10 H10 0.9500 .
C3 C4 1.379(6) .
C3 C2 1.388(7) .
C3 H3 0.9500 .
C6 C7 1.525(5) .
C6 C5 1.538(6) .
C4 C5 1.375(6) .
C4 H4 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C2 H2 0.9500 .
C11 H11 0.9500 .
N9 C17 1.170(12) .
C17 C16 1.421(11) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C19 N11 1.059(16) .
C19 C18 1.519(17) .
C19 C20 1.62(2) .
N10 C20 1.15(2) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
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
Cu2 O13 N5 O14 9.0(5) .
Cu2 O13 N5 O15 -169.7(3) .
Gd1 O8 N7 O9 176.6(3) .
Gd1 O8 N7 O7 -3.8(3) .
Gd1 O7 N7 O9 -176.6(3) .
Gd1 O7 N7 O8 3.8(3) .
Gd1 O11 N8 O12 -177.4(4) .
Gd1 O11 N8 O10 1.6(4) .
Gd1 O10 N8 O12 177.4(4) .
Gd1 O10 N8 O11 -1.6(4) .
Gd1 O4 N6 O6 -172.9(4) .
Gd1 O4 N6 O5 6.6(4) .
Gd1 O5 N6 O6 172.6(4) .
Gd1 O5 N6 O4 -6.9(4) .
C5 N1 C1 C2 -1.2(7) .
Cu1 N1 C1 C2 174.4(4) 2_565
C7 C8 C9 C10 -0.6(7) .
C8 C9 C10 C11 0.4(7) .
Cu1 O2 C6 O1 -104.1(3) 2_565
Gd1 O2 C6 O1 60.7(4) 2_565
Cu1 O2 C6 C7 134.9(2) 2_565
Gd1 O2 C6 C7 -60.3(4) 2_565
Cu1 O2 C6 C5 15.5(4) 2_565
Gd1 O2 C6 C5 -179.6(2) 2_565
Cu2 O1 C6 O2 -114.3(3) .
Gd1 O1 C6 O2 58.6(5) .
Cu2 O1 C6 C7 6.3(4) .
Gd1 O1 C6 C7 179.2(2) .
Cu2 O1 C6 C5 124.8(3) .
Gd1 O1 C6 C5 -62.3(4) .
C2 C3 C4 C5 -0.4(8) .
C1 N1 C5 C4 1.9(6) .
Cu1 N1 C5 C4 -174.2(3) 2_565
C1 N1 C5 C6 -176.6(4) .
Cu1 N1 C5 C6 7.3(4) 2_565
C3 C4 C5 N1 -1.1(7) .
C3 C4 C5 C6 177.3(4) .
O2 C6 C5 N1 -14.8(5) .
O1 C6 C5 N1 107.4(4) .
C7 C6 C5 N1 -133.9(4) .
O2 C6 C5 C4 166.8(4) .
O1 C6 C5 C4 -71.0(5) .
C7 C6 C5 C4 47.6(5) .
N1 C1 C2 C3 -0.3(8) .
C4 C3 C2 C1 1.1(8) .
C11 N2 C7 C8 0.5(6) .
Cu2 N2 C7 C8 174.4(3) .
C11 N2 C7 C6 -178.5(4) .
Cu2 N2 C7 C6 -4.6(4) .
C9 C8 C7 N2 0.2(6) .
C9 C8 C7 C6 179.1(4) .
O2 C6 C7 N2 121.7(4) .
O1 C6 C7 N2 -0.9(5) .
C5 C6 C7 N2 -118.6(4) .
O2 C6 C7 C8 -57.3(5) .
O1 C6 C7 C8 -179.9(4) .
C5 C6 C7 C8 62.5(5) .
C7 N2 C11 C10 -0.8(6) .
Cu2 N2 C11 C10 -173.8(4) .
C9 C10 C11 N2 0.3(7) .
