#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:44:51 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/71/7057152.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_7057152
loop_
_publ_author_name
'Lan, Tian-Xiang'
'Gao, Wei-Song'
'Chen, Chang-Neng'
'Wang, Hui-Sheng'
'Wang, Mei'
'Fan, Yu-hua'
_publ_section_title
;
 Two tetranuclear 3d--4f heterometal complexes Mn2Ln2 (Ln = Dy, Gd):
 synthesis, structure, magnetism, and electrocatalytic reactivity for
 water oxidation
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5798
_journal_paper_doi               10.1039/C8NJ00149A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C40 H52 Gd2 Mn2 N5 O24'
_chemical_formula_weight         1411.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-17 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.118(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.520(5)
_cell_length_b                   21.297(8)
_cell_length_c                   21.084(11)
_cell_measurement_reflns_used    5757
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.58
_cell_volume                     5076(4)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'S'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.583
_exptl_absorpt_coefficient_mu    3.153
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .3921
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       prism
_exptl_crystal_F_000             2788
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .15
_refine_diff_density_max         2.199
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_gt           0.0487
_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)+(0.0669P)²+8.5229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4691
_reflns_number_total             5793
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00149a2.cif
_cod_data_source_block           w_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7057151--7057152.cif.'
_cod_database_code               7057152
_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.
;
_refine_ls_r_factor_ref          0.0614
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Gd1 Gd 0.92212(2) 0.32209(2) 0.09540(2) 0.03692(11) Uani 1 1 d . . .
Mn1 Mn 1.0000 0.26295(5) 0.2500 0.0380(3) Uani 1 2 d S T P
Mn2 Mn 1.0000 0.41755(6) 0.2500 0.0427(3) Uani 1 2 d S T P
N1 N 1.0534(4) 0.2463(2) 0.0497(2) 0.0451(11) Uani 1 1 d . . .
N2 N 0.8188(5) 0.4524(2) 0.2159(2) 0.0489(11) Uani 1 1 d . . .
N3 N 0.5000 0.2559(9) 0.2500 0.124(5) Uani 1 2 d S T P
O1 O 0.8687(4) 0.3019(2) -0.01963(19) 0.0535(10) Uani 1 1 d . . .
O2 O 1.0644(3) 0.26741(17) 0.17331(17) 0.0420(8) Uani 1 1 d . . .
O3 O 0.8268(4) 0.22291(19) 0.10835(18) 0.0487(9) Uani 1 1 d . . .
O4 O 0.8863(5) 0.1918(2) 0.2105(2) 0.0597(12) Uani 1 1 d . . .
O5 O 0.8889(3) 0.33355(17) 0.20446(19) 0.0397(8) Uani 1 1 d . . .
O6 O 1.0000 0.5243(3) 0.2500 0.089(3) Uani 1 2 d S T P
O7 O 0.7108(4) 0.3407(3) 0.0633(2) 0.0647(12) Uani 1 1 d . . .
O8 O 0.8222(4) 0.4229(2) 0.0583(2) 0.0670(13) Uani 1 1 d . . .
O9 O 1.0473(4) 0.40553(19) 0.15431(19) 0.0492(9) Uani 1 1 d . . .
O10 O 1.0730(4) 0.3881(2) 0.0564(2) 0.0557(11) Uani 1 1 d . . .
O11 O 0.9167(10) 0.5457(4) 0.0648(4) 0.141(3) Uani 1 1 d . . .
O12 O 0.4549(13) 0.2910(8) 0.2094(7) 0.106(4) Uiso 0.5 1 d . . P
O13 O 0.481(3) 0.2190(14) 0.2048(13) 0.178(9) Uiso 0.5 1 d . . P
O14 O 0.574(5) 0.210(3) 0.226(3) 0.35(2) Uiso 0.5 1 d . . P
C1 C 0.9544(6) 0.2814(4) -0.0555(3) 0.0595(17) Uani 1 1 d . . .
H1A H 0.9949 0.3183 -0.0698 0.071 Uiso 1 1 calc R U .
H1B H 0.9147 0.2583 -0.0944 0.071 Uiso 1 1 calc R U .
C2 C 1.0431(6) 0.2398(3) -0.0150(3) 0.0537(15) Uani 1 1 d . . .
C3 C 1.1141(7) 0.2000(4) -0.0431(4) 0.0687(19) Uani 1 1 d . . .
H3A H 1.1066 0.1970 -0.0887 0.082 Uiso 1 1 calc R U .
C4 C 1.1979(7) 0.1644(4) -0.0004(4) 0.073(2) Uani 1 1 d . . .
H4A H 1.2473 0.1358 -0.0174 0.088 Uiso 1 1 calc R U .
C5 C 1.2092(7) 0.1704(3) 0.0656(4) 0.0632(18) Uani 1 1 d . . .
H5A H 1.2662 0.1468 0.0946 0.076 Uiso 1 1 calc R U .
C6 C 1.1333(6) 0.2125(3) 0.0881(3) 0.0516(14) Uani 1 1 d . . .
C7 C 1.1412(7) 0.2203(4) 0.1596(3) 0.068(2) Uani 1 1 d . . .
H7A H 1.1210 0.1801 0.1783 0.081 Uiso 1 1 calc R U .
H7B H 1.2234 0.2312 0.1800 0.081 Uiso 1 1 calc R U .
C8 C 0.8347(6) 0.1830(3) 0.1537(3) 0.0497(15) Uani 1 1 d . . .
C9 C 0.7763(11) 0.1204(4) 0.1392(4) 0.109(4) Uani 1 1 d . . .
H9A H 0.7386 0.1185 0.0934 0.163 Uiso 1 1 calc R U .
H9B H 0.8357 0.0871 0.1488 0.163 Uiso 1 1 calc R U .
H9C H 0.7162 0.1146 0.1659 0.163 Uiso 1 1 calc R U .
C10 C 0.7704(5) 0.3404(3) 0.2161(3) 0.0521(14) Uani 1 1 d . . .
H10A H 0.7676 0.3265 0.2606 0.063 Uiso 1 1 calc R U .
H10B H 0.7157 0.3136 0.1855 0.063 Uiso 1 1 calc R U .
C11 C 0.7312(6) 0.4088(3) 0.2074(3) 0.0521(14) Uani 1 1 d . . .
C12 C 0.6128(7) 0.4259(4) 0.1934(4) 0.076(2) Uani 1 1 d . . .
H12A H 0.5521 0.3951 0.1873 0.091 Uiso 1 1 calc R U .
C13 C 0.5860(9) 0.4889(5) 0.1886(5) 0.096(3) Uani 1 1 d . . .
H13A H 0.5057 0.5020 0.1792 0.116 Uiso 1 1 calc R U .
C14 C 0.6747(9) 0.5330(4) 0.1972(5) 0.092(3) Uani 1 1 d . . .
H14A H 0.6564 0.5765 0.1941 0.110 Uiso 1 1 calc R U .
C15 C 0.7915(7) 0.5129(3) 0.2107(4) 0.0674(19) Uani 1 1 d . . .
C16 C 0.8936(8) 0.5595(4) 0.2228(5) 0.084(3) Uani 1 1 d . . .
H16A H 0.9026 0.5798 0.1819 0.101 Uiso 1 1 calc R U .
H16B H 0.8788 0.5924 0.2534 0.101 Uiso 1 1 calc R U .
C17 C 0.7212(6) 0.3960(4) 0.0495(3) 0.0638(18) Uani 1 1 d . . .
C18 C 0.6155(8) 0.4343(5) 0.0189(5) 0.106(3) Uani 1 1 d . . .
H18A H 0.6407 0.4771 0.0114 0.159 Uiso 1 1 calc R U .
H18B H 0.5785 0.4152 -0.0224 0.159 Uiso 1 1 calc R U .
H18C H 0.5583 0.4355 0.0478 0.159 Uiso 1 1 calc R U .
C19 C 1.0988(6) 0.4180(3) 0.1085(3) 0.0541(15) Uani 1 1 d . . .
C20 C 1.1924(11) 0.4662(5) 0.1173(5) 0.119(5) Uani 1 1 d . . .
H20A H 1.1590 0.5068 0.1265 0.178 Uiso 1 1 calc R U .
H20B H 1.2249 0.4696 0.0778 0.178 Uiso 1 1 calc R U .
H20C H 1.2555 0.4544 0.1535 0.178 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'
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'
Mn Mn 0.3368 0.7283 '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
O2 Gd1 O5 66.93(13) . .
O2 Gd1 O3 76.27(13) . .
O5 Gd1 O3 79.75(13) . .
O2 Gd1 O1 127.59(14) . .
O5 Gd1 O1 156.16(14) . .
O3 Gd1 O1 85.67(15) . .
O2 Gd1 O7 142.08(15) . .
O5 Gd1 O7 85.09(15) . .
O3 Gd1 O7 73.86(16) . .
O1 Gd1 O7 72.71(16) . .
O2 Gd1 O9 75.40(13) . .
O5 Gd1 O9 68.45(13) . .
O3 Gd1 O9 143.66(13) . .
O1 Gd1 O9 130.00(14) . .
O7 Gd1 O9 118.66(16) . .
O2 Gd1 O8 148.34(15) . .
O5 Gd1 O8 93.64(15) . .
O3 Gd1 O8 126.56(15) . .
O1 Gd1 O8 79.97(17) . .
O7 Gd1 O8 52.70(17) . .
O9 Gd1 O8 74.19(16) . .
O2 Gd1 O10 94.14(15) . .
O5 Gd1 O10 120.35(13) . .
O3 Gd1 O10 152.74(14) . .
O1 Gd1 O10 80.15(14) . .
O7 Gd1 O10 122.71(17) . .
O9 Gd1 O10 51.94(13) . .
O8 Gd1 O10 73.74(16) . .
O2 Gd1 N1 64.49(14) . .
O5 Gd1 N1 130.12(14) . .
O3 Gd1 N1 78.65(15) . .
O1 Gd1 N1 63.86(16) . .
O7 Gd1 N1 129.71(17) . .
O9 Gd1 N1 108.51(15) . .
O8 Gd1 N1 134.86(16) . .
O10 Gd1 N1 74.22(16) . .
O2 Gd1 C17 156.92(17) . .
O5 Gd1 C17 90.01(17) . .
O3 Gd1 C17 99.6(2) . .
O1 Gd1 C17 73.83(19) . .
O7 Gd1 C17 25.71(19) . .
O9 Gd1 C17 97.6(2) . .
O8 Gd1 C17 27.02(19) . .
O10 Gd1 C17 98.7(2) . .
N1 Gd1 C17 137.68(19) . .
O2 Gd1 C19 84.30(18) . .
O5 Gd1 C19 94.37(15) . .
O3 Gd1 C19 160.49(18) . .
O1 Gd1 C19 105.23(17) . .
O7 Gd1 C19 124.51(19) . .
O9 Gd1 C19 25.93(15) . .
O8 Gd1 C19 72.06(19) . .
O10 Gd1 C19 26.00(15) . .
N1 Gd1 C19 91.51(17) . .
C17 Gd1 C19 99.0(2) . .
O2 Gd1 Mn1 32.06(9) . .
O5 Gd1 Mn1 36.58(9) . .
O3 Gd1 Mn1 67.39(9) . .
O1 Gd1 Mn1 148.30(12) . .
O7 Gd1 Mn1 112.77(12) . .
O9 Gd1 Mn1 76.52(10) . .
O8 Gd1 Mn1 129.23(12) . .
O10 Gd1 Mn1 116.52(11) . .
N1 Gd1 Mn1 93.54(11) . .
C17 Gd1 Mn1 125.23(15) . .
C19 Gd1 Mn1 96.82(14) . .
O2 Mn1 O2 174.3(2) 2_755 .
O2 Mn1 O4 93.34(17) 2_755 .
O2 Mn1 O4 90.85(17) . .
O2 Mn1 O4 90.85(17) 2_755 2_755
O2 Mn1 O4 93.33(17) . 2_755
O4 Mn1 O4 85.9(3) . 2_755
O2 Mn1 O5 92.86(16) 2_755 .
O2 Mn1 O5 83.01(15) . .
O4 Mn1 O5 93.33(17) . .
O4 Mn1 O5 176.24(17) 2_755 .
O2 Mn1 O5 83.01(15) 2_755 2_755
O2 Mn1 O5 92.86(16) . 2_755
O4 Mn1 O5 176.25(17) . 2_755
O4 Mn1 O5 93.33(17) 2_755 2_755
O5 Mn1 O5 87.7(2) . 2_755
O2 Mn1 Gd1 135.29(12) 2_755 .
O2 Mn1 Gd1 41.66(11) . .
O4 Mn1 Gd1 81.85(12) . .
O4 Mn1 Gd1 132.59(13) 2_755 .
O5 Mn1 Gd1 43.66(10) . .
O5 Mn1 Gd1 101.34(11) 2_755 .
O2 Mn1 Gd1 41.66(11) 2_755 2_755
O2 Mn1 Gd1 135.29(12) . 2_755
O4 Mn1 Gd1 132.59(13) . 2_755
O4 Mn1 Gd1 81.85(12) 2_755 2_755
O5 Mn1 Gd1 101.34(11) . 2_755
O5 Mn1 Gd1 43.66(10) 2_755 2_755
Gd1 Mn1 Gd1 137.15(4) . 2_755
N2 Mn2 N2 140.6(3) . 2_755
N2 Mn2 O9 87.24(17) . 2_755
N2 Mn2 O9 97.27(17) 2_755 2_755
N2 Mn2 O9 97.27(17) . .
N2 Mn2 O9 87.24(17) 2_755 .
O9 Mn2 O9 166.7(2) 2_755 .
N2 Mn2 O6 70.32(14) . .
N2 Mn2 O6 70.32(14) 2_755 .
O9 Mn2 O6 96.67(11) 2_755 .
O9 Mn2 O6 96.67(11) . .
N2 Mn2 O5 73.08(16) . .
N2 Mn2 O5 144.60(17) 2_755 .
O9 Mn2 O5 94.35(15) 2_755 .
O9 Mn2 O5 75.14(14) . .
O6 Mn2 O5 141.07(10) . .
N2 Mn2 O5 144.60(17) . 2_755
N2 Mn2 O5 73.08(16) 2_755 2_755
O9 Mn2 O5 75.14(14) 2_755 2_755
O9 Mn2 O5 94.35(15) . 2_755
O6 Mn2 O5 141.07(10) . 2_755
O5 Mn2 O5 77.85(19) . 2_755
C6 N1 C2 118.6(5) . .
C6 N1 Gd1 120.9(4) . .
C2 N1 Gd1 120.5(4) . .
C15 N2 C11 119.7(6) . .
C15 N2 Mn2 123.3(5) . .
C11 N2 Mn2 116.6(4) . .
O12 N3 O12 101(2) 2_655 .
O12 N3 O13 81.7(15) 2_655 2_655
O12 N3 O13 163.9(16) . 2_655
O12 N3 O13 163.9(16) 2_655 .
O12 N3 O13 81.7(15) . .
O13 N3 O13 100(3) 2_655 .
O12 N3 O14 112(2) 2_655 2_655
O12 N3 O14 118(2) . 2_655
O13 N3 O14 47(2) 2_655 2_655
O13 N3 O14 79(2) . 2_655
O12 N3 O14 118(2) 2_655 .
O12 N3 O14 112(2) . .
O13 N3 O14 79(2) 2_655 .
O13 N3 O14 47(2) . .
O14 N3 O14 96(4) 2_655 .
C1 O1 Gd1 121.2(3) . .
C7 O2 Mn1 120.2(4) . .
C7 O2 Gd1 125.6(3) . .
Mn1 O2 Gd1 106.28(16) . .
C8 O3 Gd1 134.5(4) . .
C8 O4 Mn1 130.1(4) . .
C10 O5 Mn1 120.8(3) . .
C10 O5 Mn2 108.7(3) . .
Mn1 O5 Mn2 97.22(16) . .
C10 O5 Gd1 120.1(3) . .
Mn1 O5 Gd1 99.76(14) . .
Mn2 O5 Gd1 107.36(14) . .
C16 O6 C16 118.1(8) . 2_755
C16 O6 Mn2 121.0(4) . .
C16 O6 Mn2 121.0(4) 2_755 .
C17 O7 Gd1 94.8(4) . .
C17 O8 Gd1 90.7(4) . .
C19 O9 Mn2 156.4(4) . .
C19 O9 Gd1 94.8(4) . .
Mn2 O9 Gd1 108.70(16) . .
C19 O10 Gd1 93.4(3) . .
N3 O12 O13 50.3(12) . .
O14 O13 N3 77(4) . .
O14 O13 O12 109(4) . .
N3 O13 O12 48.0(12) . .
O14 O13 O14 97(4) . 2_655
N3 O13 O14 56(2) . 2_655
O12 O13 O14 87(3) . 2_655
O13 O14 N3 56(3) . .
O13 O14 O13 81(4) . 2_655
N3 O14 O13 45(2) . 2_655
O1 C1 C2 110.3(5) . .
O1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
O1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.1 . .
N1 C2 C3 123.3(7) . .
N1 C2 C1 115.7(5) . .
C3 C2 C1 120.9(6) . .
C2 C3 C4 116.3(7) . .
C2 C3 H3A 121.8 . .
C4 C3 H3A 121.8 . .
C5 C4 C3 121.0(7) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C4 C5 C6 117.2(7) . .
C4 C5 H5A 121.4 . .
C6 C5 H5A 121.4 . .
N1 C6 C5 123.5(6) . .
N1 C6 C7 117.2(5) . .
C5 C6 C7 119.4(6) . .
O2 C7 C6 111.6(5) . .
O2 C7 H7A 109.3 . .
C6 C7 H7A 109.3 . .
O2 C7 H7B 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
O4 C8 O3 125.2(5) . .
O4 C8 C9 116.3(6) . .
O3 C8 C9 118.5(6) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O5 C10 C11 110.2(5) . .
O5 C10 H10A 109.6 . .
C11 C10 H10A 109.6 . .
O5 C10 H10B 109.6 . .
C11 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
N2 C11 C12 121.6(6) . .
N2 C11 C10 116.2(5) . .
C12 C11 C10 122.2(7) . .
C13 C12 C11 118.0(8) . .
C13 C12 H12A 121.0 . .
C11 C12 H12A 121.0 . .
C14 C13 C12 120.4(8) . .
C14 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C13 C14 C15 118.9(8) . .
C13 C14 H14A 120.5 . .
C15 C14 H14A 120.5 . .
N2 C15 C14 121.4(8) . .
N2 C15 C16 117.1(7) . .
C14 C15 C16 121.4(7) . .
O6 C16 C15 107.2(6) . .
O6 C16 H16A 110.3 . .
C15 C16 H16A 110.3 . .
O6 C16 H16B 110.3 . .
C15 C16 H16B 110.3 . .
H16A C16 H16B 108.5 . .
O7 C17 O8 121.6(6) . .
O7 C17 C18 121.0(8) . .
O8 C17 C18 117.3(7) . .
O7 C17 Gd1 59.4(4) . .
O8 C17 Gd1 62.3(3) . .
C18 C17 Gd1 174.9(6) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O9 C19 O10 119.9(5) . .
O9 C19 C20 119.6(6) . .
O10 C19 C20 120.5(6) . .
O9 C19 Gd1 59.3(3) . .
O10 C19 Gd1 60.6(3) . .
C20 C19 Gd1 177.9(7) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.388(4) .
Gd1 O5 2.415(4) .
Gd1 O3 2.420(4) .
Gd1 O1 2.423(4) .
Gd1 O7 2.430(5) .
Gd1 O9 2.468(4) .
Gd1 O8 2.489(5) .
Gd1 O10 2.495(4) .
Gd1 N1 2.527(5) .
Gd1 C17 2.812(7) .
Gd1 C19 2.860(6) .
Gd1 Mn1 3.4480(16) .
Mn1 O2 1.907(4) 2_755
Mn1 O2 1.907(4) .
Mn1 O4 2.071(5) .
Mn1 O4 2.071(5) 2_755
Mn1 O5 2.085(4) .
Mn1 O5 2.085(4) 2_755
Mn1 Gd1 3.4480(16) 2_755
Mn2 N2 2.202(5) .
Mn2 N2 2.202(5) 2_755
Mn2 O9 2.204(4) 2_755
Mn2 O9 2.204(4) .
Mn2 O6 2.273(7) .
Mn2 O5 2.299(4) .
Mn2 O5 2.299(4) 2_755
N1 C6 1.317(8) .
N1 C2 1.352(7) .
N2 C15 1.327(8) .
N2 C11 1.357(8) .
N3 O12 1.179(16) 2_655
N3 O12 1.179(16) .
N3 O13 1.22(3) 2_655
N3 O13 1.22(3) .
N3 O14 1.44(5) 2_655
N3 O14 1.44(5) .
O1 C1 1.423(7) .
O2 C7 1.404(7) .
O3 C8 1.270(7) .
O4 C8 1.244(7) .
O5 C10 1.440(7) .
O6 C16 1.456(9) .
O6 C16 1.456(9) 2_755
O7 C17 1.224(9) .
O8 C17 1.277(9) .
O9 C19 1.255(7) .
O10 C19 1.256(7) .
O12 O13 1.57(3) .
O13 O14 1.09(5) .
O13 O14 1.71(5) 2_655
O14 O13 1.71(5) 2_655
C1 C2 1.490(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.387(10) .
C3 C4 1.408(12) .
C3 H3A 0.9500 .
C4 C5 1.378(11) .
C4 H4A 0.9500 .
C5 C6 1.398(9) .
C5 H5A 0.9500 .
C6 C7 1.502(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.498(9) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.526(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.387(9) .
C12 C13 1.377(12) .
C12 H12A 0.9500 .
C13 C14 1.373(14) .
C13 H13A 0.9500 .
C14 C15 1.388(11) .
C14 H14A 0.9500 .
C15 C16 1.522(12) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.504(10) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.474(9) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
