#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019973.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_7019973
loop_
_publ_author_name
'Xie, Qi-Wei'
'Cui, Ai-Li'
'Tao, Jun'
'Kou, Hui-Zhong'
_publ_section_title
;
 Syntheses, structure, and magnetic properties of hexanuclear
 Mn(III)(2)M(III)(4) (M = Y, Gd, Tb, Dy) complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10589
_journal_page_last               10595
_journal_paper_doi               10.1039/c2dt30785e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C54 H90 Gd4 Mn2 N12 O24'
_chemical_formula_weight         2030.26
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.724(3)
_cell_angle_beta                 111.523(3)
_cell_angle_gamma                93.206(3)
_cell_formula_units_Z            1
_cell_length_a                   11.8167(14)
_cell_length_b                   12.0190(14)
_cell_length_c                   14.5700(17)
_cell_measurement_reflns_used    5523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.99
_cell_volume                     1865.4(4)
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.77
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'ω scans'
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18422
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.910
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.058
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+4.8627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                5523
_reflns_number_total             8444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30785e.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019973
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 1.13617(12) 0.86448(11) 0.41501(10) 0.0464(3) Uani 1 1 d .
Gd1 Gd 0.87672(3) 0.86507(3) 0.46072(3) 0.04037(13) Uani 1 1 d .
Gd2 Gd 0.94157(4) 0.98909(4) 0.25735(3) 0.04758(14) Uani 1 1 d .
C1 C 0.8674(9) 0.7584(7) 0.6548(7) 0.052(2) Uani 1 1 d .
C2 C 0.9347(10) 0.6881(8) 0.7135(7) 0.060(2) Uani 1 1 d .
H2A H 1.0190 0.6934 0.7298 0.072 Uiso 1 1 calc R
C3 C 0.8780(11) 0.6094(8) 0.7484(8) 0.065(3) Uani 1 1 d .
C4 C 0.7509(11) 0.5980(8) 0.7201(8) 0.069(3) Uani 1 1 d .
C5 C 0.6876(10) 0.6663(9) 0.6588(8) 0.067(3) Uani 1 1 d .
H5A H 0.6026 0.6579 0.6383 0.080 Uiso 1 1 calc R
C6 C 0.7420(9) 0.7463(8) 0.6259(7) 0.056(2) Uani 1 1 d .
C7 C 0.9566(13) 0.5394(10) 0.8173(9) 0.088(4) Uani 1 1 d .
H7A H 1.0412 0.5582 0.8279 0.132 Uiso 1 1 calc R
H7B H 0.9300 0.4591 0.7859 0.132 Uiso 1 1 calc R
H7C H 0.9480 0.5569 0.8815 0.132 Uiso 1 1 calc R
C8 C 0.6875(14) 0.5168(11) 0.7573(10) 0.103(4) Uani 1 1 d .
H8A H 0.6008 0.5202 0.7306 0.154 Uiso 1 1 calc R
H8B H 0.7191 0.5381 0.8302 0.154 Uiso 1 1 calc R
H8C H 0.7020 0.4402 0.7349 0.154 Uiso 1 1 calc R
C9 C 0.6670(9) 0.8203(9) 0.5620(7) 0.060(2) Uani 1 1 d .
H9A H 0.5849 0.8119 0.5621 0.072 Uiso 1 1 calc R
H9B H 0.7032 0.8999 0.5938 0.072 Uiso 1 1 calc R
C10 C 0.5726(8) 0.8677(8) 0.3978(7) 0.056(2) Uani 1 1 d .
H10A H 0.4928 0.8535 0.4013 0.068 Uiso 1 1 calc R
H10B H 0.5617 0.8460 0.3269 0.068 Uiso 1 1 calc R
C11 C 0.6217(8) 0.9955(8) 0.4398(8) 0.060(2) Uani 1 1 d .
H11A H 0.5745 1.0380 0.3924 0.072 Uiso 1 1 calc R
H11B H 0.6121 1.0223 0.5037 0.072 Uiso 1 1 calc R
C12 C 0.6061(8) 0.6731(7) 0.4045(7) 0.056(2) Uani 1 1 d .
H12A H 0.5563 0.6668 0.3334 0.068 Uiso 1 1 calc R
H12B H 0.5531 0.6464 0.4354 0.068 Uiso 1 1 calc R
C13 C 0.7049(8) 0.5966(8) 0.4118(8) 0.056(2) Uani 1 1 d .
H13A H 0.7397 0.5866 0.4806 0.067 Uiso 1 1 calc R
H13B H 0.6672 0.5216 0.3668 0.067 Uiso 1 1 calc R
C14 C 0.9137(8) 0.5879(7) 0.4316(8) 0.055(2) Uani 1 1 d .
H14A H 0.8978 0.5071 0.3975 0.066 Uiso 1 1 calc R
H14B H 0.9269 0.5932 0.5022 0.066 Uiso 1 1 calc R
C15 C 1.0297(9) 0.6416(7) 0.4270(8) 0.059(2) Uani 1 1 d .
H15A H 1.1004 0.6148 0.4715 0.071 Uiso 1 1 calc R
H15B H 1.0266 0.6188 0.3582 0.071 Uiso 1 1 calc R
C16 C 0.7708(9) 0.6101(8) 0.2730(7) 0.061(2) Uani 1 1 d .
H16A H 0.7442 0.5279 0.2485 0.073 Uiso 1 1 calc R
H16B H 0.8439 0.6265 0.2598 0.073 Uiso 1 1 calc R
C17 C 0.6721(9) 0.6694(8) 0.2121(7) 0.059(2) Uani 1 1 d .
C18 C 0.5574(11) 0.6118(10) 0.1448(8) 0.077(3) Uani 1 1 d .
H18A H 0.5404 0.5337 0.1395 0.092 Uiso 1 1 calc R
C19 C 0.4669(11) 0.6642(11) 0.0850(8) 0.084(4) Uani 1 1 d .
C20 C 0.4918(10) 0.7790(12) 0.0876(9) 0.083(3) Uani 1 1 d .
C21 C 0.6075(10) 0.8396(10) 0.1535(8) 0.070(3) Uani 1 1 d .
H21A H 0.6248 0.9167 0.1557 0.084 Uiso 1 1 calc R
C22 C 0.6969(8) 0.7877(8) 0.2153(7) 0.055(2) Uani 1 1 d .
C23 C 0.3378(12) 0.5982(14) 0.0162(11) 0.130(6) Uani 1 1 d .
H23A H 0.2873 0.6492 -0.0174 0.195 Uiso 1 1 calc R
H23B H 0.3014 0.5684 0.0569 0.195 Uiso 1 1 calc R
H23C H 0.3445 0.5359 -0.0336 0.195 Uiso 1 1 calc R
C24 C 0.3986(14) 0.8397(15) 0.0210(13) 0.143(7) Uani 1 1 d .
H24A H 0.3245 0.7871 -0.0193 0.214 Uiso 1 1 calc R
H24B H 0.4312 0.8674 -0.0229 0.214 Uiso 1 1 calc R
H24C H 0.3809 0.9033 0.0628 0.214 Uiso 1 1 calc R
C25 C 0.8719(19) 0.7250(12) 0.0793(12) 0.149(8) Uani 1 1 d .
H25A H 0.8340 0.6902 0.0078 0.224 Uiso 1 1 calc R
H25B H 0.8296 0.6910 0.1142 0.224 Uiso 1 1 calc R
H25C H 0.9564 0.7131 0.1046 0.224 Uiso 1 1 calc R
C26 C 0.7533(18) 1.1998(14) 0.3005(12) 0.138(6) Uani 1 1 d .
H26A H 0.6899 1.2102 0.3266 0.206 Uiso 1 1 calc R
H26B H 0.7223 1.2042 0.2307 0.206 Uiso 1 1 calc R
H26C H 0.8223 1.2587 0.3396 0.206 Uiso 1 1 calc R
C27 C 1.1839(13) 0.8597(13) 0.2257(9) 0.101(5) Uani 1 1 d .
H27A H 1.2489 0.8217 0.2626 0.152 Uiso 1 1 calc R
H27B H 1.2184 0.9253 0.2117 0.152 Uiso 1 1 calc R
H27C H 1.1314 0.8075 0.1629 0.152 Uiso 1 1 calc R
N1 N 1.2561(8) 0.7622(8) 0.4053(7) 0.070(2) Uani 1 1 d .
N2 N 1.3069(8) 0.7124(8) 0.4663(9) 0.077(3) Uani 1 1 d .
N3 N 1.3623(11) 0.6618(11) 0.5252(11) 0.125(5) Uani 1 1 d .
N4 N 0.8056(7) 0.6408(6) 0.3855(6) 0.0529(18) Uani 1 1 d .
N5 N 0.6565(6) 0.7950(6) 0.4549(6) 0.0516(18) Uani 1 1 d .
N6 N 0.9426(10) 1.1119(8) 0.1029(6) 0.072(2) Uani 1 1 d .
O1 O 0.9270(6) 0.8390(5) 0.6280(4) 0.0526(15) Uani 1 1 d .
O2 O 0.8083(5) 0.8479(5) 0.2818(4) 0.0520(15) Uani 1 1 d .
O3 O 0.7482(5) 1.0166(5) 0.4558(4) 0.0467(14) Uani 1 1 d .
O4 O 1.0414(5) 0.7619(5) 0.4570(5) 0.0492(14) Uani 1 1 d .
O5 O 1.0215(5) 0.9635(4) 0.4177(4) 0.0420(12) Uani 1 1 d .
O6 O 0.7914(6) 1.0892(5) 0.3073(5) 0.0644(18) Uani 1 1 d .
O7 O 0.8651(8) 0.8473(7) 0.0966(6) 0.090(3) Uani 1 1 d .
O8 O 1.1134(6) 0.8962(6) 0.2857(5) 0.0645(18) Uani 1 1 d .
O9 O 0.8533(8) 1.1041(7) 0.1324(6) 0.081(2) Uani 1 1 d .
O10 O 1.0305(7) 1.0600(6) 0.1429(5) 0.0700(19) Uani 1 1 d .
O11 O 0.9429(10) 1.1675(8) 0.0404(6) 0.103(3) Uani 1 1 d .
O1W O 0.7722(14) 0.8909(13) -0.0834(9) 0.101(6) Uani 0.67(2) 1 d P
O1W' O 0.656(3) 0.875(3) -0.142(2) 0.099(12) Uani 0.33(2) 1 d P
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
O5 Mn1 O8 85.0(2) . .
O5 Mn1 O4 86.2(2) . .
O8 Mn1 O4 132.8(3) . .
O5 Mn1 N1 177.0(3) . .
O8 Mn1 N1 92.0(3) . .
O4 Mn1 N1 95.9(3) . .
O5 Mn1 O3 84.2(2) . 2_776
O8 Mn1 O3 117.7(3) . 2_776
O4 Mn1 O3 107.3(2) . 2_776
N1 Mn1 O3 97.2(3) . 2_776
O5 Mn1 Gd2 42.17(16) . .
O8 Mn1 Gd2 44.05(18) . .
O4 Mn1 Gd2 107.62(17) . .
N1 Mn1 Gd2 134.9(3) . .
O3 Mn1 Gd2 111.04(16) 2_776 .
O5 Mn1 Gd1 42.58(17) . .
O8 Mn1 Gd1 112.4(2) . .
O4 Mn1 Gd1 43.71(16) . .
N1 Mn1 Gd1 139.5(3) . .
O3 Mn1 Gd1 99.05(16) 2_776 .
Gd2 Mn1 Gd1 71.12(3) . .
O5 Mn1 Gd1 40.52(16) . 2_776
O8 Mn1 Gd1 97.9(2) . 2_776
O4 Mn1 Gd1 104.82(17) . 2_776
N1 Mn1 Gd1 140.2(3) . 2_776
O3 Mn1 Gd1 44.52(15) 2_776 2_776
Gd2 Mn1 Gd1 69.89(3) . 2_776
Gd1 Mn1 Gd1 70.32(3) . 2_776
O5 Gd1 O5 67.6(2) 2_776 .
O5 Gd1 O4 102.65(19) 2_776 .
O5 Gd1 O4 66.68(19) . .
O5 Gd1 O1 69.33(19) 2_776 .
O5 Gd1 O1 121.2(2) . .
O4 Gd1 O1 86.2(2) . .
O5 Gd1 O2 123.16(19) 2_776 .
O5 Gd1 O2 67.82(19) . .
O4 Gd1 O2 90.2(2) . .
O1 Gd1 O2 167.5(2) . .
O5 Gd1 O3 66.82(18) 2_776 .
O5 Gd1 O3 95.26(18) . .
O4 Gd1 O3 161.84(19) . .
O1 Gd1 O3 102.7(2) . .
O2 Gd1 O3 84.2(2) . .
O5 Gd1 N4 157.9(2) 2_776 .
O5 Gd1 N4 120.8(2) . .
O4 Gd1 N4 67.0(2) . .
O1 Gd1 N4 90.0(2) . .
O2 Gd1 N4 77.6(2) . .
O3 Gd1 N4 127.9(2) . .
O5 Gd1 N5 114.6(2) 2_776 .
O5 Gd1 N5 157.0(2) . .
O4 Gd1 N5 130.8(2) . .
O1 Gd1 N5 78.6(2) . .
O2 Gd1 N5 94.8(2) . .
O3 Gd1 N5 67.0(2) . .
N4 Gd1 N5 66.5(2) . .
O5 Gd1 Mn1 84.74(14) 2_776 .
O5 Gd1 Mn1 32.17(13) . .
O4 Gd1 Mn1 34.54(14) . .
O1 Gd1 Mn1 107.28(15) . .
O2 Gd1 Mn1 75.62(15) . .
O3 Gd1 Mn1 127.43(14) . .
N4 Gd1 Mn1 94.52(16) . .
N5 Gd1 Mn1 160.44(16) . .
O5 Gd1 Mn1 30.96(13) 2_776 2_776
O5 Gd1 Mn1 83.22(13) . 2_776
O4 Gd1 Mn1 133.39(14) . 2_776
O1 Gd1 Mn1 79.81(14) . 2_776
O2 Gd1 Mn1 111.02(14) . 2_776
O3 Gd1 Mn1 36.48(13) . 2_776
N4 Gd1 Mn1 155.56(16) . 2_776
N5 Gd1 Mn1 89.61(16) . 2_776
Mn1 Gd1 Mn1 109.68(3) . 2_776
O5 Gd1 Gd2 33.10(13) 2_776 2_776
O5 Gd1 Gd2 89.91(13) . 2_776
O4 Gd1 Gd2 90.58(14) . 2_776
O1 Gd1 Gd2 36.97(14) . 2_776
O2 Gd1 Gd2 155.25(14) . 2_776
O3 Gd1 Gd2 87.43(13) . 2_776
N4 Gd1 Gd2 125.09(16) . 2_776
N5 Gd1 Gd2 103.24(16) . 2_776
Mn1 Gd1 Gd2 91.41(3) . 2_776
Mn1 Gd1 Gd2 53.19(2) 2_776 2_776
O5 Gd1 Gd2 89.55(13) 2_776 .
O5 Gd1 Gd2 32.74(12) . .
O4 Gd1 Gd2 83.16(14) . .
O1 Gd1 Gd2 153.64(15) . .
O2 Gd1 Gd2 36.77(14) . .
O3 Gd1 Gd2 82.04(14) . .
N4 Gd1 Gd2 107.74(16) . .
N5 Gd1 Gd2 126.00(16) . .
Mn1 Gd1 Gd2 53.30(2) . .
Mn1 Gd1 Gd2 90.13(3) 2_776 .
Gd2 Gd1 Gd2 118.944(14) 2_776 .
O5 Gd2 O8 67.7(2) . .
O5 Gd2 O1 70.06(19) . 2_776
O8 Gd2 O1 88.7(2) . 2_776
O5 Gd2 O2 68.79(19) . .
O8 Gd2 O2 98.9(2) . .
O1 Gd2 O2 131.2(2) 2_776 .
O5 Gd2 O7 129.3(2) . .
O8 Gd2 O7 82.5(3) . .
O1 Gd2 O7 151.7(2) 2_776 .
O2 Gd2 O7 76.9(2) . .
O5 Gd2 O6 86.8(2) . .
O8 Gd2 O6 154.5(2) . .
O1 Gd2 O6 80.1(2) 2_776 .
O2 Gd2 O6 72.6(2) . .
O7 Gd2 O6 117.4(3) . .
O5 Gd2 O9 153.1(2) . .
O8 Gd2 O9 129.6(2) . .
O1 Gd2 O9 88.4(2) 2_776 .
O2 Gd2 O9 119.8(2) . .
O7 Gd2 O9 76.9(3) . .
O6 Gd2 O9 73.3(2) . .
O5 Gd2 O10 134.6(2) . .
O8 Gd2 O10 79.2(2) . .
O1 Gd2 O10 79.3(2) 2_776 .
O2 Gd2 O10 149.5(2) . .
O7 Gd2 O10 72.6(3) . .
O6 Gd2 O10 120.5(2) . .
O9 Gd2 O10 50.9(2) . .
O5 Gd2 N6 151.5(2) . .
O8 Gd2 N6 104.3(3) . .
O1 Gd2 N6 82.7(2) 2_776 .
O2 Gd2 N6 139.3(2) . .
O7 Gd2 N6 73.6(3) . .
O6 Gd2 N6 97.0(3) . .
O9 Gd2 N6 25.7(3) . .
O10 Gd2 N6 25.3(2) . .
O5 Gd2 Mn1 33.35(14) . .
O8 Gd2 Mn1 35.25(15) . .
O1 Gd2 Mn1 82.68(14) 2_776 .
O2 Gd2 Mn1 77.20(14) . .
O7 Gd2 Mn1 104.2(2) . .
O6 Gd2 Mn1 119.81(16) . .
O9 Gd2 Mn1 162.2(2) . .
O10 Gd2 Mn1 111.99(17) . .
N6 Gd2 Mn1 137.0(2) . .
O5 Gd2 Gd1 34.39(13) . 2_776
O8 Gd2 Gd1 80.70(16) . 2_776
O1 Gd2 Gd1 36.43(14) 2_776 2_776
O2 Gd2 Gd1 97.13(13) . 2_776
O7 Gd2 Gd1 161.1(2) . 2_776
O6 Gd2 Gd1 76.69(16) . 2_776
O9 Gd2 Gd1 120.82(19) . 2_776
O10 Gd2 Gd1 112.38(17) . 2_776
N6 Gd2 Gd1 119.14(18) . 2_776
Mn1 Gd2 Gd1 56.92(3) . 2_776
O5 Gd2 Gd1 34.24(14) . .
O8 Gd2 Gd1 88.97(16) . .
O1 Gd2 Gd1 96.52(14) 2_776 .
O2 Gd2 Gd1 36.27(13) . .
O7 Gd2 Gd1 110.11(19) . .
O6 Gd2 Gd1 69.79(15) . .
O9 Gd2 Gd1 141.27(19) . .
O10 Gd2 Gd1 167.49(17) . .
N6 Gd2 Gd1 166.7(2) . .
Mn1 Gd2 Gd1 55.58(3) . .
Gd1 Gd2 Gd1 61.057(14) 2_776 .
O1 C1 C6 121.0(8) . .
O1 C1 C2 119.6(9) . .
C6 C1 C2 119.4(9) . .
C1 C2 C3 121.5(10) . .
C1 C2 H2A 119.3 . .
C3 C2 H2A 119.3 . .
C4 C3 C2 119.2(9) . .
C4 C3 C7 121.3(10) . .
C2 C3 C7 119.5(11) . .
C5 C4 C3 117.3(9) . .
C5 C4 C8 122.0(12) . .
C3 C4 C8 120.7(11) . .
C4 C5 C6 124.4(10) . .
C4 C5 H5A 117.8 . .
C6 C5 H5A 117.8 . .
C1 C6 C5 118.2(9) . .
C1 C6 C9 120.4(9) . .
C5 C6 C9 121.3(9) . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N5 C9 C6 115.4(8) . .
N5 C9 H9A 108.4 . .
C6 C9 H9A 108.4 . .
N5 C9 H9B 108.4 . .
C6 C9 H9B 108.4 . .
H9A C9 H9B 107.5 . .
N5 C10 C11 112.3(7) . .
N5 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
N5 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.9 . .
O3 C11 C10 110.8(7) . .
O3 C11 H11A 109.5 . .
C10 C11 H11A 109.5 . .
O3 C11 H11B 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N5 C12 C13 112.9(7) . .
N5 C12 H12A 109.0 . .
C13 C12 H12A 109.0 . .
N5 C12 H12B 109.0 . .
C13 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
N4 C13 C12 114.3(7) . .
N4 C13 H13A 108.7 . .
C12 C13 H13A 108.7 . .
N4 C13 H13B 108.7 . .
C12 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
N4 C14 C15 113.9(7) . .
N4 C14 H14A 108.8 . .
C15 C14 H14A 108.8 . .
N4 C14 H14B 108.8 . .
C15 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
O4 C15 C14 109.9(7) . .
O4 C15 H15A 109.7 . .
C14 C15 H15A 109.7 . .
O4 C15 H15B 109.7 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
N4 C16 C17 116.5(8) . .
N4 C16 H16A 108.2 . .
C17 C16 H16A 108.2 . .
N4 C16 H16B 108.2 . .
C17 C16 H16B 108.2 . .
H16A C16 H16B 107.3 . .
C18 C17 C22 116.8(10) . .
C18 C17 C16 122.7(9) . .
C22 C17 C16 120.3(8) . .
C19 C18 C17 123.5(11) . .
C19 C18 H18A 118.2 . .
C17 C18 H18A 118.2 . .
C20 C19 C18 119.5(10) . .
C20 C19 C23 119.0(12) . .
C18 C19 C23 121.6(12) . .
C19 C20 C21 118.6(10) . .
C19 C20 C24 121.9(12) . .
C21 C20 C24 119.5(12) . .
C22 C21 C20 121.9(11) . .
C22 C21 H21A 119.1 . .
C20 C21 H21A 119.1 . .
O2 C22 C21 121.7(9) . .
O2 C22 C17 118.5(8) . .
C21 C22 C17 119.7(9) . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O7 C25 H25A 109.5 . .
O7 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O7 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O6 C26 H26A 109.5 . .
O6 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O6 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O8 C27 H27A 109.5 . .
O8 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O8 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N2 N1 Mn1 125.3(8) . .
N1 N2 N3 176.5(12) . .
C14 N4 C13 108.7(7) . .
C14 N4 C16 108.0(7) . .
C13 N4 C16 110.8(7) . .
C14 N4 Gd1 105.2(5) . .
C13 N4 Gd1 113.0(5) . .
C16 N4 Gd1 110.8(5) . .
C12 N5 C9 110.2(7) . .
C12 N5 C10 108.4(7) . .
C9 N5 C10 110.2(7) . .
C12 N5 Gd1 116.2(5) . .
C9 N5 Gd1 106.3(5) . .
C10 N5 Gd1 105.3(5) . .
O11 N6 O10 122.3(11) . .
O11 N6 O9 122.3(10) . .
O10 N6 O9 115.4(9) . .
O11 N6 Gd2 177.5(8) . .
O10 N6 Gd2 58.9(5) . .
O9 N6 Gd2 56.5(5) . .
C1 O1 Gd1 125.9(5) . .
C1 O1 Gd2 125.3(5) . 2_776
Gd1 O1 Gd2 106.6(2) . 2_776
C22 O2 Gd1 121.8(5) . .
C22 O2 Gd2 129.4(5) . .
Gd1 O2 Gd2 107.0(2) . .
C11 O3 Mn1 118.2(5) . 2_776
C11 O3 Gd1 122.6(5) . .
Mn1 O3 Gd1 99.0(2) 2_776 .
C15 O4 Mn1 123.0(5) . .
C15 O4 Gd1 124.2(5) . .
Mn1 O4 Gd1 101.8(2) . .
Mn1 O5 Gd2 104.5(2) . .
Mn1 O5 Gd1 108.5(2) . 2_776
Gd2 O5 Gd1 112.5(2) . 2_776
Mn1 O5 Gd1 105.2(2) . .
Gd2 O5 Gd1 113.0(2) . .
Gd1 O5 Gd1 112.4(2) 2_776 .
C26 O6 Gd2 132.5(8) . .
C25 O7 Gd2 127.8(8) . .
C27 O8 Mn1 125.8(6) . .
C27 O8 Gd2 133.3(6) . .
Mn1 O8 Gd2 100.7(3) . .
N6 O9 Gd2 97.8(6) . .
N6 O10 Gd2 95.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 1.859(5) .
Mn1 O8 1.923(6) .
Mn1 O4 1.950(6) .
Mn1 N1 1.952(8) .
Mn1 O3 2.062(6) 2_776
Mn1 Gd2 3.2734(13) .
Mn1 Gd1 3.3677(14) .
Mn1 Gd1 3.4254(14) 2_776
Gd1 O5 2.347(5) 2_776
Gd1 O5 2.362(6) .
Gd1 O4 2.377(5) .
Gd1 O1 2.379(6) .
Gd1 O2 2.389(6) .
Gd1 O3 2.431(5) .
Gd1 N4 2.654(7) .
Gd1 N5 2.655(7) .
Gd1 Mn1 3.4254(14) 2_776
Gd1 Gd2 3.8390(7) 2_776
Gd1 Gd2 3.8629(7) .
Gd2 O5 2.270(5) .
Gd2 O8 2.316(6) .
Gd2 O1 2.409(6) 2_776
Gd2 O2 2.418(6) .
Gd2 O7 2.420(7) .
Gd2 O6 2.441(7) .
Gd2 O9 2.471(7) .
Gd2 O10 2.525(7) .
Gd2 Gd1 3.8390(7) 2_776
C1 O1 1.367(11) .
C1 C6 1.374(13) .
C1 C2 1.396(13) .
C2 C3 1.406(13) .
C2 H2A 0.9300 .
C3 C4 1.394(15) .
C3 C7 1.524(14) .
C4 C5 1.381(14) .
C4 C8 1.496(14) .
C5 C6 1.383(13) .
C5 H5A 0.9300 .
C6 C9 1.504(13) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N5 1.485(11) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N5 1.491(11) .
C10 C11 1.526(13) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O3 1.426(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N5 1.478(11) .
C12 C13 1.513(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N4 1.481(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N4 1.457(11) .
C14 C15 1.512(13) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O4 1.406(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N4 1.494(12) .
C16 C17 1.499(13) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.386(14) .
C17 C22 1.424(13) .
C18 C19 1.384(16) .
C18 H18A 0.9300 .
C19 C20 1.384(16) .
C19 C23 1.543(16) .
C20 C21 1.401(15) .
C20 C24 1.510(16) .
C21 C22 1.385(13) .
C21 H21A 0.9300 .
C22 O2 1.367(10) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 O7 1.452(15) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 O6 1.437(16) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 O8 1.439(11) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
N1 N2 1.172(12) .
N2 N3 1.175(14) .
N6 O11 1.234(11) .
N6 O10 1.258(11) .
N6 O9 1.283(12) .
O1 Gd2 2.409(6) 2_776
O3 Mn1 2.062(6) 2_776
O5 Gd1 2.347(5) 2_776
O1W O1W' 1.30(3) .
