#------------------------------------------------------------------------------
#$Date: 2018-02-04 23:27:52 +0200 (Sun, 04 Feb 2018) $
#$Revision: 206165 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/85/7118555.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_7118555
loop_
_publ_author_name
'Alexandropoulos, Dimitris I.'
'Cunha-Silva, Luís'
'Lorusso, Giulia'
'Evangelisti, Marco'
'Tang, Jinkui'
'Stamatatos, Theocharis C.'
_publ_section_title
;
 Dodecanuclear 3d/4f-metal clusters with a 'Star of David' topology:
 single-molecule magnetism and magnetocaloric properties.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1693
_journal_page_last               1696
_journal_paper_doi               10.1039/c5cc09385f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C132 H112 Gd6 N15 O48 Zn6'
_chemical_formula_sum            'C132 H112 Gd6 N15 O48 Zn6'
_chemical_formula_weight         4012.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '23 November 2015'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2015-11-23 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.809(2)
_cell_length_b                   22.7395(15)
_cell_length_c                   23.0503(14)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.28
_cell_volume                     18769(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52159
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.642
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.907
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             7828
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8430
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1059P)²+346.2507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6427
_reflns_number_total             8430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc09385f2.cif
_cod_data_source_block           Zn6Gd6sq
_cod_database_code               7118555
_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   0.519
_shelx_estimated_absorpt_t_max   0.670
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y+1/2, z+1/2'
3 'x, -y, -z'
4 '-x, y+1/2, -z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1, z+1/2'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y+1, -z+1/2'
9 '-x, -y, -z'
10 'x, y-1/2, -z-1/2'
11 '-x, y, z'
12 'x, -y-1/2, z-1/2'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y, -z-1/2'
15 '-x+1/2, y+1/2, z'
16 'x+1/2, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Gd1 Gd 0.08407(2) 0.05995(2) 0.06155(2) 0.03144(15) Uani 1 1 d . . .
Gd2 Gd 0.0000 0.15761(2) 0.01178(2) 0.03020(17) Uani 1 2 d S T P
Zn1 Zn 0.08042(3) 0.20898(5) 0.06866(5) 0.0454(3) Uani 1 1 d . . .
Zn2 Zn 0.16360(4) 0.0000 0.0000 0.0546(4) Uani 1 2 d S T P
O1 O 0.06669(16) 0.1370(2) -0.0038(2) 0.0370(13) Uani 1 1 d . . .
O2 O 0.03716(15) 0.1312(2) 0.0943(2) 0.0348(12) Uani 1 1 d . . .
O3 O 0.11404(15) 0.1463(3) 0.0941(3) 0.0422(14) Uani 1 1 d . . .
O3' O 0.2011(3) 0.0524(4) -0.0471(5) 0.085(3) Uani 0.5 1 d . . P
O4 O 0.14963(17) 0.0561(3) 0.0589(3) 0.0496(17) Uani 1 1 d . . .
O5 O 0.10141(18) 0.0395(2) -0.0380(3) 0.0425(14) Uani 1 1 d . . .
O6 O 0.03557(17) 0.2411(2) 0.0309(3) 0.0460(15) Uani 1 1 d . . .
O7 O 0.1239(3) 0.2607(5) 0.0254(4) 0.113(4) Uani 1 1 d . . .
O8 O 0.0167(3) 0.0436(5) 0.0156(5) 0.035(2) Uani 0.5 1 d . . P
O9 O 0.0341(3) 0.0000 0.0000 0.031(3) Uani 0.5 2 d S T P
O10 O 0.0000 0.1076(4) -0.0832(3) 0.049(2) Uani 1 2 d S T P
O11 O 0.0000 0.2017(4) -0.0874(4) 0.049(2) Uani 1 2 d S T P
O12 O 0.0000 0.1501(5) -0.1670(4) 0.075(3) Uani 1 2 d S T P
O13 O 0.0411(2) 0.0008(3) 0.1237(3) 0.0595(18) Uani 1 1 d D . .
O14 O 0.1015(2) 0.0391(4) 0.1636(3) 0.069(2) Uani 1 1 d D . .
O15 O 0.0666(6) -0.0232(10) 0.2249(9) 0.180(8) Uiso 0.75 1 d D . P
N1 N 0.0000 0.0000 0.0000 0.010(2) Uiso 1 4 d S . P
N2 N 0.0757(2) 0.2574(4) 0.1450(4) 0.0504(19) Uani 1 1 d . . .
N3 N 0.2011(3) 0.0524(4) -0.0471(5) 0.085(3) Uani 0.5 1 d . . P
N4 N 0.0000 0.1542(5) -0.1159(5) 0.043(2) Uani 1 2 d S T P
N5 N 0.0695(4) 0.0026(8) 0.1680(7) 0.121(6) Uiso 0.75 1 d D . P
C1 C 0.1516(2) 0.1480(4) 0.1023(4) 0.044(2) Uani 1 1 d . . .
C2 C 0.1714(2) 0.0980(4) 0.0825(4) 0.046(2) Uani 1 1 d . . .
C3 C 0.1047(2) 0.0877(4) -0.0730(4) 0.0377(19) Uani 1 1 d . . .
C4 C 0.0854(2) 0.1394(4) -0.0537(4) 0.0363(19) Uani 1 1 d . . .
C5 C 0.0883(3) 0.1899(4) -0.0869(4) 0.044(2) Uani 1 1 d . . .
H5 H 0.0756 0.2244 -0.0747 0.052 Uiso 1 1 calc R U .
C6 C 0.1095(2) 0.1918(4) -0.1382(4) 0.0376(19) Uani 1 1 d . . .
C7 C 0.1275(2) 0.1396(4) -0.1574(4) 0.047(2) Uani 1 1 d . . .
C8 C 0.1251(3) 0.0880(4) -0.1226(4) 0.049(2) Uani 1 1 d . . .
H8 H 0.1380 0.0534 -0.1342 0.058 Uiso 1 1 calc R U .
C9 C 0.1483(3) 0.1408(5) -0.2097(5) 0.062(3) Uani 1 1 d . . .
H9 H 0.1605 0.1063 -0.2232 0.074 Uiso 1 1 calc R U .
C10 C 0.1507(3) 0.1927(6) -0.2408(5) 0.075(4) Uani 1 1 d . . .
H10 H 0.1642 0.1934 -0.2762 0.090 Uiso 1 1 calc R U .
C11 C 0.1334(3) 0.2442(5) -0.2210(5) 0.063(3) Uani 1 1 d . . .
H11 H 0.1359 0.2796 -0.2425 0.075 Uiso 1 1 calc R U .
C12 C 0.1136(3) 0.2435(5) -0.1722(4) 0.054(3) Uani 1 1 d . . .
H12 H 0.1018 0.2787 -0.1596 0.065 Uiso 1 1 calc R U .
C13 C 0.2193(7) 0.0776(11) -0.0806(13) 0.081(8) Uani 0.5 1 d . . P
C14 C 0.2420(11) 0.1015(18) -0.1319(18) 0.145(14) Uani 0.5 1 d . U P
H14A H 0.2442 0.0710 -0.1617 0.217 Uiso 0.5 1 calc R U P
H14B H 0.2669 0.1130 -0.1186 0.217 Uiso 0.5 1 calc R U P
H14C H 0.2292 0.1359 -0.1483 0.217 Uiso 0.5 1 calc R U P
C15 C 0.2094(3) 0.0949(5) 0.0890(6) 0.064(3) Uani 1 1 d . . .
H15 H 0.2225 0.0610 0.0761 0.077 Uiso 1 1 calc R U .
C16 C 0.2292(3) 0.1419(5) 0.1146(5) 0.056(3) Uani 1 1 d . . .
C17 C 0.2098(3) 0.1902(5) 0.1349(4) 0.053(2) Uani 1 1 d . . .
C18 C 0.1705(3) 0.1932(5) 0.1280(4) 0.055(3) Uani 1 1 d . . .
H18 H 0.1573 0.2268 0.1413 0.066 Uiso 1 1 calc R U .
C19 C 0.2301(3) 0.2365(6) 0.1619(5) 0.069(3) Uani 1 1 d . . .
H19 H 0.2176 0.2711 0.1745 0.083 Uiso 1 1 calc R U .
C20 C 0.2675(3) 0.2309(6) 0.1694(5) 0.077(4) Uani 1 1 d . . .
H20 H 0.2807 0.2608 0.1896 0.093 Uiso 1 1 calc R U .
C21 C 0.2872(3) 0.1827(6) 0.1484(6) 0.080(4) Uani 1 1 d . . .
H21 H 0.3136 0.1808 0.1527 0.096 Uiso 1 1 calc R U .
C22 C 0.2688(3) 0.1391(6) 0.1221(6) 0.078(4) Uani 1 1 d . . .
H22 H 0.2822 0.1059 0.1081 0.094 Uiso 1 1 calc R U .
C23 C 0.0193(3) 0.2947(4) 0.0394(4) 0.054(2) Uani 1 1 d . . .
C24 C 0.0391(4) 0.3463(4) 0.0475(5) 0.069(3) Uani 1 1 d . . .
H24 H 0.0656 0.3460 0.0469 0.083 Uiso 1 1 calc R U .
C25 C 0.0196(4) 0.3990(4) 0.0567(6) 0.084(4) Uani 1 1 d . . .
C26 C 0.0390(7) 0.4523(5) 0.0672(8) 0.127(7) Uani 1 1 d . . .
H26 H 0.0655 0.4518 0.0687 0.152 Uiso 1 1 calc R U .
C27 C 0.0208(6) 0.5041(6) 0.0751(10) 0.168(11) Uani 1 1 d . . .
H27 H 0.0343 0.5396 0.0806 0.202 Uiso 1 1 calc R U .
C28 C 0.0664(3) 0.2857(5) 0.1814(5) 0.059(3) Uani 1 1 d . . .
C29 C 0.0530(5) 0.3199(10) 0.2294(6) 0.169(11) Uani 1 1 d . . .
H29A H 0.0382 0.3531 0.2149 0.253 Uiso 1 1 calc R U .
H29B H 0.0742 0.3349 0.2518 0.253 Uiso 1 1 calc R U .
H29C H 0.0373 0.2952 0.2544 0.253 Uiso 1 1 calc R U .
C30 C 0.0200(2) 0.1329(3) 0.1475(3) 0.0331(18) Uani 1 1 d . . .
C31 C 0.0384(3) 0.1365(4) 0.1982(4) 0.044(2) Uani 1 1 d . . .
H31 H 0.0649 0.1363 0.1978 0.053 Uiso 1 1 calc R U .
C32 C 0.0199(3) 0.1404(3) 0.2517(4) 0.041(2) Uani 1 1 d . . .
C33 C 0.0387(3) 0.1463(5) 0.3057(4) 0.062(3) Uani 1 1 d . . .
H33 H 0.0652 0.1456 0.3063 0.074 Uiso 1 1 calc R U .
C34 C 0.0198(3) 0.1529(4) 0.3567(4) 0.068(3) Uani 1 1 d . . .
H34 H 0.0331 0.1575 0.3920 0.081 Uiso 1 1 calc R U .
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'
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'
Zn Zn 0.2839 1.4301 '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
O4 Gd1 O3 65.5(2) . .
O4 Gd1 O1 105.7(2) . .
O3 Gd1 O1 73.1(2) . .
O4 Gd1 O5 72.6(2) . 3
O3 Gd1 O5 137.4(2) . 3
O1 Gd1 O5 127.80(19) . 3
O4 Gd1 O5 73.3(2) . .
O3 Gd1 O5 110.1(2) . .
O1 Gd1 O5 67.12(19) . .
O5 Gd1 O5 62.6(2) 3 .
O4 Gd1 O2 135.79(19) . .
O3 Gd1 O2 70.38(19) . .
O1 Gd1 O2 62.10(18) . .
O5 Gd1 O2 150.1(2) 3 .
O5 Gd1 O2 126.45(19) . .
O4 Gd1 O14 76.5(2) . .
O3 Gd1 O14 75.1(3) . .
O1 Gd1 O14 143.4(2) . .
O5 Gd1 O14 88.3(2) 3 .
O5 Gd1 O14 142.9(2) . .
O2 Gd1 O14 90.4(2) . .
O4 Gd1 O13 127.7(2) . .
O3 Gd1 O13 123.1(2) . .
O1 Gd1 O13 126.5(2) . .
O5 Gd1 O13 77.4(2) 3 .
O5 Gd1 O13 126.7(2) . .
O2 Gd1 O13 75.9(2) . .
O14 Gd1 O13 60.5(3) . .
O4 Gd1 O9 129.7(2) . .
O3 Gd1 O9 154.42(18) . .
O1 Gd1 O9 82.23(14) . .
O5 Gd1 O9 64.6(2) 3 .
O5 Gd1 O9 64.4(2) . .
O2 Gd1 O9 92.4(2) . .
O14 Gd1 O9 125.3(2) . .
O13 Gd1 O9 67.4(2) . .
O4 Gd1 O8 152.9(3) . .
O3 Gd1 O8 130.9(3) . .
O1 Gd1 O8 67.4(3) . .
O5 Gd1 O8 90.7(3) 3 .
O5 Gd1 O8 80.1(3) . .
O2 Gd1 O8 66.0(2) . .
O14 Gd1 O8 125.4(3) . .
O13 Gd1 O8 66.1(3) . .
O9 Gd1 O8 26.6(3) . .
O4 Gd1 Zn1 94.40(15) . .
O3 Gd1 Zn1 34.08(15) . .
O1 Gd1 Zn1 44.73(13) . .
O5 Gd1 Zn1 163.42(15) 3 .
O5 Gd1 Zn1 104.33(13) . .
O2 Gd1 Zn1 45.55(13) . .
O14 Gd1 Zn1 98.9(2) . .
O13 Gd1 Zn1 119.10(16) . .
O9 Gd1 Zn1 120.77(12) . .
O8 Gd1 Zn1 97.1(2) . .
O4 Gd1 Zn2 32.09(15) . .
O3 Gd1 Zn2 94.80(14) . .
O1 Gd1 Zn2 104.14(13) . .
O5 Gd1 Zn2 47.56(16) 3 .
O5 Gd1 Zn2 47.55(15) . .
O2 Gd1 Zn2 161.77(13) . .
O14 Gd1 Zn2 96.10(18) . .
O13 Gd1 Zn2 122.03(16) . .
O9 Gd1 Zn2 97.6(2) . .
O8 Gd1 Zn2 121.8(2) . .
Zn1 Gd1 Zn2 116.39(2) . .
O6 Gd2 O6 66.3(3) . 11
O6 Gd2 O2 110.9(2) . 11
O6 Gd2 O2 75.5(2) 11 11
O6 Gd2 O2 75.5(2) . .
O6 Gd2 O2 110.9(2) 11 .
O2 Gd2 O2 67.4(2) 11 .
O6 Gd2 O1 135.6(2) . 11
O6 Gd2 O1 69.6(2) 11 11
O2 Gd2 O1 61.93(18) 11 11
O2 Gd2 O1 127.36(18) . 11
O6 Gd2 O1 69.6(2) . .
O6 Gd2 O1 135.6(2) 11 .
O2 Gd2 O1 127.36(18) 11 .
O2 Gd2 O1 61.93(18) . .
O1 Gd2 O1 152.2(3) 11 .
O6 Gd2 O10 123.0(2) . .
O6 Gd2 O10 123.0(2) 11 .
O2 Gd2 O10 126.03(19) 11 .
O2 Gd2 O10 126.03(19) . .
O1 Gd2 O10 77.44(13) 11 .
O1 Gd2 O10 77.45(13) . .
O6 Gd2 O11 81.2(2) . .
O6 Gd2 O11 81.2(2) 11 .
O2 Gd2 O11 145.81(13) 11 .
O2 Gd2 O11 145.81(13) . .
O1 Gd2 O11 86.71(14) 11 .
O1 Gd2 O11 86.71(14) . .
O10 Gd2 O11 51.1(3) . .
O6 Gd2 O8 155.6(3) . 11
O6 Gd2 O8 131.6(3) 11 11
O2 Gd2 O8 66.7(3) 11 11
O2 Gd2 O8 81.7(2) . 11
O1 Gd2 O8 66.5(3) 11 11
O1 Gd2 O8 92.2(3) . 11
O10 Gd2 O8 65.2(3) . 11
O11 Gd2 O8 114.9(3) . 11
O6 Gd2 O8 131.6(3) . .
O6 Gd2 O8 155.6(3) 11 .
O2 Gd2 O8 81.7(2) 11 .
O2 Gd2 O8 66.7(3) . .
O1 Gd2 O8 92.2(3) 11 .
O1 Gd2 O8 66.5(3) . .
O10 Gd2 O8 65.2(3) . .
O11 Gd2 O8 114.9(3) . .
O8 Gd2 O8 26.0(4) 11 .
O6 Gd2 Zn1 96.37(15) . 11
O6 Gd2 Zn1 34.60(15) 11 11
O2 Gd2 Zn1 45.95(13) 11 11
O2 Gd2 Zn1 104.61(13) . 11
O1 Gd2 Zn1 45.08(13) 11 11
O1 Gd2 Zn1 162.09(13) . 11
O10 Gd2 Zn1 120.31(4) . 11
O11 Gd2 Zn1 102.53(11) . 11
O8 Gd2 Zn1 97.6(2) 11 11
O8 Gd2 Zn1 121.1(2) . 11
O6 Gd2 Zn1 34.60(15) . .
O6 Gd2 Zn1 96.37(15) 11 .
O2 Gd2 Zn1 104.61(13) 11 .
O2 Gd2 Zn1 45.95(13) . .
O1 Gd2 Zn1 162.09(13) 11 .
O1 Gd2 Zn1 45.08(13) . .
O10 Gd2 Zn1 120.31(4) . .
O11 Gd2 Zn1 102.53(11) . .
O8 Gd2 Zn1 121.1(2) 11 .
O8 Gd2 Zn1 97.6(2) . .
Zn1 Gd2 Zn1 117.25(4) 11 .
O3 Zn1 O6 154.9(2) . .
O3 Zn1 N2 100.5(3) . .
O6 Zn1 N2 96.4(3) . .
O3 Zn1 O7 95.2(4) . .
O6 Zn1 O7 100.3(3) . .
N2 Zn1 O7 99.1(3) . .
O3 Zn1 O1 80.6(2) . .
O6 Zn1 O1 77.1(2) . .
N2 Zn1 O1 159.4(3) . .
O7 Zn1 O1 101.3(3) . .
O3 Zn1 O2 77.8(2) . .
O6 Zn1 O2 81.8(2) . .
N2 Zn1 O2 97.4(3) . .
O7 Zn1 O2 163.0(3) . .
O1 Zn1 O2 62.56(18) . .
O3 Zn1 Gd2 112.92(16) . .
O6 Zn1 Gd2 42.23(17) . .
N2 Zn1 Gd2 116.3(2) . .
O7 Zn1 Gd2 128.0(2) . .
O1 Zn1 Gd2 46.80(14) . .
O2 Zn1 Gd2 45.29(13) . .
O3 Zn1 Gd1 42.53(16) . .
O6 Zn1 Gd1 112.37(17) . .
N2 Zn1 Gd1 124.9(2) . .
O7 Zn1 Gd1 119.1(3) . .
O1 Zn1 Gd1 44.82(14) . .
O2 Zn1 Gd1 46.21(13) . .
Gd2 Zn1 Gd1 70.63(2) . .
O4 Zn2 O4 150.0(4) . 3
O4 Zn2 N3 100.2(3) . 3
O4 Zn2 N3 98.9(3) 3 3
O4 Zn2 O3' 100.2(3) . 3
O4 Zn2 O3' 98.9(3) 3 3
N3 Zn2 O3' 0.0 3 3
O4 Zn2 O3' 98.9(3) . .
O4 Zn2 O3' 100.2(3) 3 .
N3 Zn2 O3' 100.5 3 .
O3' Zn2 O3' 100.5(6) 3 .
O4 Zn2 Gd1 40.34(18) . .
O4 Zn2 Gd1 109.62(19) 3 .
N3 Zn2 Gd1 122.5(3) 3 .
O3' Zn2 Gd1 122.5(3) 3 .
O3' Zn2 Gd1 121.0(3) . .
O4 Zn2 Gd1 109.61(19) . 3
O4 Zn2 Gd1 40.34(18) 3 3
N3 Zn2 Gd1 121.0(3) 3 3
O3' Zn2 Gd1 121.0(3) 3 3
O3' Zn2 Gd1 122.5(3) . 3
Gd1 Zn2 Gd1 69.28(3) . 3
C4 O1 Zn1 118.2(5) . .
C4 O1 Gd1 116.2(5) . .
Zn1 O1 Gd1 90.46(19) . .
C4 O1 Gd2 127.3(5) . .
Zn1 O1 Gd2 88.13(18) . .
Gd1 O1 Gd2 107.4(2) . .
C30 O2 Gd2 116.9(4) . .
C30 O2 Zn1 118.9(4) . .
Gd2 O2 Zn1 88.75(18) . .
C30 O2 Gd1 126.9(5) . .
Gd2 O2 Gd1 107.5(2) . .
Zn1 O2 Gd1 88.24(17) . .
C1 O3 Zn1 129.1(6) . .
C1 O3 Gd1 121.2(5) . .
Zn1 O3 Gd1 103.4(2) . .
C13 O3' Zn2 169.6(17) . .
C2 O4 Zn2 127.1(6) . .
C2 O4 Gd1 122.8(5) . .
Zn2 O4 Gd1 107.6(3) . .
C3 O5 Gd1 130.0(5) . 3
C3 O5 Gd1 115.3(5) . .
Gd1 O5 Gd1 109.2(2) 3 .
C23 O6 Zn1 128.1(6) . .
C23 O6 Gd2 121.4(6) . .
Zn1 O6 Gd2 103.2(2) . .
O8 O8 N1 60.4(5) 11 .
O8 O8 O9 120.5(7) 11 .
N1 O8 O9 60.1(7) . .
O8 O8 Gd1 155.0(2) 11 .
N1 O8 Gd1 132.8(7) . .
O9 O8 Gd1 76.6(7) . .
O8 O8 Gd2 77.0(2) 11 .
N1 O8 Gd2 132.5(7) . .
O9 O8 Gd2 153.3(7) . .
Gd1 O8 Gd2 94.7(3) . .
N1 O9 O8 59.5(7) . .
N1 O9 O8 59.4(7) . 3
O8 O9 O8 118.9(14) . 3
N1 O9 Gd1 132.3(2) . 3
O8 O9 Gd1 156.0(6) . 3
O8 O9 Gd1 76.7(6) 3 3
N1 O9 Gd1 132.3(2) . .
O8 O9 Gd1 76.7(6) . .
O8 O9 Gd1 156.0(6) 3 .
Gd1 O9 Gd1 95.5(4) 3 .
N4 O10 Gd2 98.0(7) . .
N4 O11 Gd2 97.7(7) . .
N5 O13 Gd1 87.6(7) . .
N5 O14 Gd1 88.6(7) . .
O8 N1 O8 120.8(9) 9 11
O8 N1 O8 59.2(9) 9 3
O8 N1 O8 180.0(15) 11 3
O8 N1 O8 180.0 9 .
O8 N1 O8 59.2(9) 11 .
O8 N1 O8 120.8(9) 3 .
O8 N1 O9 119.6(5) 9 .
O8 N1 O9 119.6(5) 11 .
O8 N1 O9 60.4(5) 3 .
O8 N1 O9 60.4(5) . .
O8 N1 O9 60.4(5) 9 9
O8 N1 O9 60.4(5) 11 9
O8 N1 O9 119.6(5) 3 9
O8 N1 O9 119.6(5) . 9
O9 N1 O9 180.0 . 9
C28 N2 Zn1 166.1(9) . .
O12 N4 O11 125.9(12) . .
O12 N4 O10 120.9(11) . .
O11 N4 O10 113.2(10) . .
O14 N5 O15 111.2(13) . .
O14 N5 O13 122.3(12) . .
O15 N5 O13 125.7(14) . .
O3 C1 C18 124.9(9) . .
O3 C1 C2 115.4(8) . .
C18 C1 C2 119.7(8) . .
O4 C2 C15 125.6(9) . .
O4 C2 C1 114.1(8) . .
C15 C2 C1 120.3(9) . .
C8 C3 O5 123.2(8) . .
C8 C3 C4 121.1(8) . .
O5 C3 C4 115.7(7) . .
O1 C4 C5 123.3(8) . .
O1 C4 C3 118.5(7) . .
C5 C4 C3 118.1(8) . .
C4 C5 C6 122.1(8) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C7 118.7(7) . .
C5 C6 C12 122.9(9) . .
C7 C6 C12 118.4(8) . .
C9 C7 C6 119.1(9) . .
C9 C7 C8 121.7(9) . .
C6 C7 C8 119.2(8) . .
C3 C8 C7 120.7(9) . .
C3 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C10 C9 C7 119.3(11) . .
C10 C9 H9 120.4 . .
C7 C9 H9 120.4 . .
C9 C10 C11 121.1(11) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C12 C11 C10 120.1(10) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C6 122.0(11) . .
C11 C12 H12 119.0 . .
C6 C12 H12 119.0 . .
O3' C13 C14 170(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C2 C15 C16 120.3(10) . .
C2 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 119.4(9) . .
C17 C16 C22 119.5(10) . .
C15 C16 C22 121.0(10) . .
C16 C17 C18 120.0(9) . .
C16 C17 C19 118.7(9) . .
C18 C17 C19 121.3(10) . .
C1 C18 C17 120.2(10) . .
C1 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C17 119.3(12) . .
C20 C19 H19 120.3 . .
C17 C19 H19 120.3 . .
C19 C20 C21 122.1(11) . .
C19 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C22 C21 C20 119.4(11) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C16 120.8(12) . .
C21 C22 H22 119.6 . .
C16 C22 H22 119.6 . .
O6 C23 C23 115.3(5) . 11
O6 C23 C24 123.9(10) . .
C23 C23 C24 120.8(7) 11 .
C23 C24 C25 119.4(12) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C25 C25 119.8(8) . 11
C24 C25 C26 120.8(15) . .
C25 C25 C26 119.4(11) 11 .
C27 C26 C25 122(2) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C26 C27 C27 118.7(13) . 11
C26 C27 H27 120.6 . .
C27 C27 H27 120.6 11 .
N2 C28 C29 176.9(16) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 O2 124.0(7) . .
C31 C30 C30 119.4(5) . 11
O2 C30 C30 116.6(4) . 11
C30 C31 C32 122.5(8) . .
C30 C31 H31 118.7 . .
C32 C31 H31 118.7 . .
C31 C32 C33 123.6(9) . .
C31 C32 C32 118.1(5) . 11
C33 C32 C32 118.2(6) . 11
C34 C33 C32 122.1(11) . .
C34 C33 H33 119.0 . .
C32 C33 H33 119.0 . .
C33 C34 C34 119.7(7) . 11
C33 C34 H34 120.2 . .
C34 C34 H34 120.2 11 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O4 2.350(6) .
Gd1 O3 2.360(5) .
Gd1 O1 2.393(6) .
Gd1 O5 2.406(6) 3
Gd1 O5 2.422(6) .
Gd1 O2 2.452(5) .
Gd1 O14 2.480(7) .
Gd1 O13 2.495(7) .
Gd1 O9 2.659(8) .
Gd1 O8 2.660(11) .
Gd1 Zn1 3.3955(12) .
Gd1 Zn2 3.4613(13) .
Gd2 O6 2.328(6) .
Gd2 O6 2.328(6) 11
Gd2 O2 2.398(6) 11
Gd2 O2 2.398(6) .
Gd2 O1 2.460(6) 11
Gd2 O1 2.460(6) .
Gd2 O10 2.466(8) .
Gd2 O11 2.496(9) .
Gd2 O8 2.661(10) 11
Gd2 O8 2.661(10) .
Gd2 Zn1 3.3730(11) 11
Gd2 Zn1 3.3730(11) .
Zn1 O3 1.956(6) .
Zn1 O6 1.967(6) .
Zn1 N2 2.083(8) .
Zn1 O7 2.191(11) .
Zn1 O1 2.390(6) .
Zn1 O2 2.425(5) .
Zn2 O4 1.929(6) .
Zn2 O4 1.929(6) 3
Zn2 N3 2.098(11) 3
Zn2 O3' 2.098(11) 3
Zn2 O3' 2.098(11) .
Zn2 Gd1 3.4613(13) 3
O1 C4 1.331(10) .
O2 C30 1.373(10) .
O3 C1 1.359(10) .
O3' C13 1.16(2) .
O4 C2 1.346(10) .
O5 C3 1.366(10) .
O5 Gd1 2.406(6) 3
O6 C23 1.365(11) .
O8 O8 1.20(2) 11
O8 N1 1.214(11) .
O8 O9 1.225(12) .
O9 N1 1.222(12) .
O9 O8 1.225(12) 3
O9 Gd1 2.659(8) 3
O10 N4 1.301(13) .
O11 N4 1.263(13) .
O12 N4 1.182(14) .
O13 N5 1.442(12) .
O14 N5 1.420(13) .
O15 N5 1.439(14) .
N1 O8 1.214(11) 9
N1 O8 1.214(11) 11
N1 O8 1.214(11) 3
N1 O9 1.222(12) 9
N2 C28 1.108(13) .
C1 C18 1.368(12) .
C1 C2 1.414(13) .
C2 C15 1.371(13) .
C3 C8 1.358(12) .
C3 C4 1.435(12) .
C4 C5 1.386(12) .
C5 C6 1.406(12) .
C5 H5 0.9500 .
C6 C7 1.420(13) .
C6 C12 1.420(12) .
C7 C9 1.418(13) .
C7 C8 1.423(13) .
C8 H8 0.9500 .
C9 C10 1.385(15) .
C9 H9 0.9500 .
C10 C11 1.399(17) .
C10 H10 0.9500 .
C11 C12 1.332(15) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.53(4) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.412(14) .
C15 H15 0.9500 .
C16 C17 1.381(15) .
C16 C22 1.431(14) .
C17 C18 1.416(13) .
C17 C19 1.423(14) .
C18 H18 0.9500 .
C19 C20 1.358(15) .
C19 H19 0.9500 .
C20 C21 1.390(18) .
C20 H20 0.9500 .
C21 C22 1.336(16) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C23 1.38(2) 11
C23 C24 1.383(14) .
C24 C25 1.403(16) .
C24 H24 0.9500 .
C25 C25 1.40(3) 11
C25 C26 1.419(18) .
C26 C27 1.36(2) .
C26 H26 0.9500 .
C27 C27 1.49(5) 11
C27 H27 0.9500 .
C28 C29 1.438(16) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.343(12) .
C30 C30 1.432(16) 11
C31 C32 1.403(13) .
C31 H31 0.9500 .
C32 C33 1.421(13) .
C32 C32 1.425(18) 11
C33 C34 1.364(15) .
C33 H33 0.9500 .
C34 C34 1.42(2) 11
C34 H34 0.9500 .
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_4
O8 O8 O9 N1 -0.003(2) 11 .
Gd1 O8 O9 N1 160.3(4) . .
Gd2 O8 O9 N1 -126(2) . .
O8 O8 O9 O8 -0.006(2) 11 3
N1 O8 O9 O8 -0.003(0) . 3
Gd1 O8 O9 O8 160.3(4) . 3
Gd2 O8 O9 O8 -126(2) . 3
O8 O8 O9 Gd1 126.5(17) 11 3
N1 O8 O9 Gd1 126.5(17) . 3
Gd1 O8 O9 Gd1 -73.2(19) . 3
Gd2 O8 O9 Gd1 0(4) . 3
O8 O8 O9 Gd1 -160.3(4) 11 .
N1 O8 O9 Gd1 -160.3(4) . .
Gd2 O8 O9 Gd1 73.4(17) . .
O9 O8 N1 O8 180.003(0) . 11
Gd1 O8 N1 O8 153.5(5) . 11
Gd2 O8 N1 O8 -29.4(10) . 11
O8 O8 N1 O8 180.0 11 3
O9 O8 N1 O8 0.003(0) . 3
Gd1 O8 N1 O8 -26.5(5) . 3
Gd2 O8 N1 O8 150.6(10) . 3
O8 O8 N1 O9 179.997(0) 11 .
Gd1 O8 N1 O9 -26.5(5) . .
Gd2 O8 N1 O9 150.6(10) . .
O8 O8 N1 O9 -0.003(0) 11 9
O9 O8 N1 O9 180.0 . 9
Gd1 O8 N1 O9 153.5(5) . 9
Gd2 O8 N1 O9 -29.4(10) . 9
O8 O9 N1 O8 180.003(0) . 9
O8 O9 N1 O8 0.0 3 9
Gd1 O9 N1 O8 26.3(6) 3 9
Gd1 O9 N1 O8 -153.7(6) . 9
O8 O9 N1 O8 0.003(0) . 11
O8 O9 N1 O8 180.0 3 11
Gd1 O9 N1 O8 -153.7(6) 3 11
Gd1 O9 N1 O8 26.3(6) . 11
O8 O9 N1 O8 180.003(0) . 3
Gd1 O9 N1 O8 26.3(6) 3 3
Gd1 O9 N1 O8 -153.7(6) . 3
O8 O9 N1 O8 179.997(0) 3 .
Gd1 O9 N1 O8 -153.7(6) 3 .
Gd1 O9 N1 O8 26.3(6) . .
Gd2 O11 N4 O12 180.000(0) . .
Gd2 O11 N4 O10 0.000(0) . .
Gd2 O10 N4 O12 180.000(0) . .
Gd2 O10 N4 O11 0.000(0) . .
Gd1 O14 N5 O15 179.6(16) . .
Gd1 O14 N5 O13 -9.9(15) . .
Gd1 O13 N5 O14 9.8(15) . .
Gd1 O13 N5 O15 179(2) . .
Zn1 O3 C1 C18 41.8(13) . .
Gd1 O3 C1 C18 -171.0(8) . .
Zn1 O3 C1 C2 -138.8(7) . .
Gd1 O3 C1 C2 8.4(10) . .
Zn2 O4 C2 C15 -29.2(14) . .
Gd1 O4 C2 C15 171.2(9) . .
Zn2 O4 C2 C1 151.8(6) . .
Gd1 O4 C2 C1 -7.8(11) . .
O3 C1 C2 O4 -0.5(12) . .
C18 C1 C2 O4 179.0(9) . .
O3 C1 C2 C15 -179.6(10) . .
C18 C1 C2 C15 -0.1(15) . .
Gd1 O5 C3 C8 -51.7(12) 3 .
Gd1 O5 C3 C8 157.9(8) . .
Gd1 O5 C3 C4 129.3(7) 3 .
Gd1 O5 C3 C4 -21.2(9) . .
Zn1 O1 C4 C5 -51.6(10) . .
Gd1 O1 C4 C5 -157.6(7) . .
Gd2 O1 C4 C5 59.6(10) . .
Zn1 O1 C4 C3 125.8(7) . .
Gd1 O1 C4 C3 19.9(9) . .
Gd2 O1 C4 C3 -122.9(7) . .
C8 C3 C4 O1 -177.9(8) . .
O5 C3 C4 O1 1.2(11) . .
C8 C3 C4 C5 -0.3(13) . .
O5 C3 C4 C5 178.8(8) . .
O1 C4 C5 C6 177.3(8) . .
C3 C4 C5 C6 -0.1(13) . .
C4 C5 C6 C7 2.0(13) . .
C4 C5 C6 C12 -178.5(8) . .
C5 C6 C7 C9 178.8(9) . .
C12 C6 C7 C9 -0.8(13) . .
C5 C6 C7 C8 -3.3(13) . .
C12 C6 C7 C8 177.2(8) . .
O5 C3 C8 C7 179.9(8) . .
C4 C3 C8 C7 -1.0(14) . .
C9 C7 C8 C3 -179.2(9) . .
C6 C7 C8 C3 2.9(14) . .
C6 C7 C9 C10 0.1(15) . .
C8 C7 C9 C10 -177.8(10) . .
C7 C9 C10 C11 1.1(17) . .
C9 C10 C11 C12 -1.6(17) . .
C10 C11 C12 C6 0.8(16) . .
C5 C6 C12 C11 -179.2(9) . .
C7 C6 C12 C11 0.4(14) . .
Zn2 O3' C13 C14 -25(23) . .
O4 C2 C15 C16 -179.9(10) . .
C1 C2 C15 C16 -0.9(17) . .
C2 C15 C16 C17 2.1(18) . .
C2 C15 C16 C22 179.5(12) . .
C15 C16 C17 C18 -2.2(16) . .
C22 C16 C17 C18 -179.7(11) . .
C15 C16 C17 C19 178.5(11) . .
C22 C16 C17 C19 1.1(17) . .
O3 C1 C18 C17 179.4(9) . .
C2 C1 C18 C17 0.0(15) . .
C16 C17 C18 C1 1.2(16) . .
C19 C17 C18 C1 -179.6(10) . .
C16 C17 C19 C20 -3.1(17) . .
C18 C17 C19 C20 177.7(11) . .
C17 C19 C20 C21 4(2) . .
C19 C20 C21 C22 -3(2) . .
C20 C21 C22 C16 1(2) . .
C17 C16 C22 C21 0(2) . .
C15 C16 C22 C21 -177.4(13) . .
Zn1 O6 C23 C23 -141.0(4) . 11
Gd2 O6 C23 C23 4.0(7) . 11
Zn1 O6 C23 C24 38.9(14) . .
Gd2 O6 C23 C24 -176.1(8) . .
O6 C23 C24 C25 -179.1(10) . .
C23 C23 C24 C25 0.9(14) 11 .
C23 C24 C25 C25 -0.8(14) . 11
C23 C24 C25 C26 177.8(13) . .
C24 C25 C26 C27 178.8(17) . .
C25 C25 C26 C27 -3(2) 11 .
C25 C26 C27 C27 3(2) . 11
Gd2 O2 C30 C31 -159.7(7) . .
Zn1 O2 C30 C31 -55.1(9) . .
Gd1 O2 C30 C31 56.6(10) . .
Gd2 O2 C30 C30 18.1(5) . 11
Zn1 O2 C30 C30 122.7(3) . 11
Gd1 O2 C30 C30 -125.6(3) . 11
O2 C30 C31 C32 177.5(8) . .
C30 C30 C31 C32 -0.2(11) 11 .
C30 C31 C32 C33 -177.7(9) . .
C30 C31 C32 C32 0.2(11) . 11
C31 C32 C33 C34 176.7(9) . .
C32 C32 C33 C34 -1.2(12) 11 .
C32 C33 C34 C34 1.2(13) . 11
