#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/35/7033555.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_7033555
loop_
_publ_author_name
'Li, Xiao-Lei'
'Min, Fan-Yong'
'Wang, Chao'
'Lin, Shuang-Yan'
'Liu, Zhiliang'
'Tang, Jinkui'
_publ_section_title
;
 [Ln(III)-Mn(II)-Ln(III)] heterometallic compounds: rare linear SMMs with
 divalent manganese ions.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3430
_journal_page_last               3438
_journal_paper_doi               10.1039/c4dt03713h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C28 H20 Gd Mn0.5 O8'
_chemical_formula_weight         669.16
_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
_audit_update_record
;
2014-08-16 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.619(6)
_cell_angle_beta                 113.535(5)
_cell_angle_gamma                93.643(6)
_cell_formula_units_Z            2
_cell_length_a                   10.057(4)
_cell_length_b                   11.090(4)
_cell_length_c                   12.102(4)
_cell_measurement_reflns_used    2093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.77
_cell_measurement_theta_min      2.24
_cell_volume                     1223.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6313
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.008
_exptl_absorpt_correction_T_max  0.6781
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             657
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0472
_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)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                3210
_reflns_number_total             4316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03713h2.cif
_cod_data_source_block           mfy130116_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
/usr/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033555--7033559.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H20 Gd Mn0.50 O8'
_cod_database_code               7033555
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
C1 C 0.8185(8) 0.0646(6) 0.7309(6) 0.0364(17) Uani 1 1 d .
C2 C 0.8832(8) -0.0092(7) 0.6678(6) 0.0443(19) Uani 1 1 d .
H2 H 0.8306 -0.0396 0.5861 0.053 Uiso 1 1 calc R
C3 C 1.0218(8) -0.0351(7) 0.7272(7) 0.054(2) Uani 1 1 d .
H3 H 1.0618 -0.0842 0.6845 0.065 Uiso 1 1 calc R
C4 C 1.1077(8) 0.0080(8) 0.8493(8) 0.060(2) Uani 1 1 d .
H4 H 1.2009 -0.0146 0.8886 0.072 Uiso 1 1 calc R
C5 C 1.0495(8) 0.0845(7) 0.9085(7) 0.053(2) Uani 1 1 d .
H5 H 1.1065 0.1183 0.9885 0.063 Uiso 1 1 calc R
C6 C 0.9068(8) 0.1135(6) 0.8525(6) 0.0409(18) Uani 1 1 d .
C7 C 0.8619(9) 0.1997(7) 0.9236(7) 0.052(2) Uani 1 1 d .
H7 H 0.9302 0.2291 1.0017 0.063 Uiso 1 1 calc R
C8 C 0.3434(8) -0.1286(7) 0.6523(6) 0.0383(17) Uani 1 1 d .
C9 C 0.2382(8) -0.2096(7) 0.5572(7) 0.051(2) Uani 1 1 d .
H9 H 0.2163 -0.1978 0.4770 0.061 Uiso 1 1 calc R
C10 C 0.1669(9) -0.3068(7) 0.5817(8) 0.060(2) Uani 1 1 d .
H10 H 0.0942 -0.3576 0.5173 0.072 Uiso 1 1 calc R
C11 C 0.2002(10) -0.3310(8) 0.6986(8) 0.068(3) Uani 1 1 d .
H11 H 0.1509 -0.3971 0.7133 0.082 Uiso 1 1 calc R
C12 C 0.3801(8) -0.1560(7) 0.7728(6) 0.0423(19) Uani 1 1 d .
C13 C 0.3067(9) -0.2564(7) 0.7924(7) 0.055(2) Uani 1 1 d .
H13 H 0.3309 -0.2731 0.8715 0.066 Uiso 1 1 calc R
C14 C 0.4957(9) -0.0863(7) 0.8760(6) 0.053(2) Uani 1 1 d .
H14 H 0.5240 -0.1195 0.9486 0.063 Uiso 1 1 calc R
C15 C 0.3367(9) 0.3104(7) 0.8909(6) 0.0445(19) Uani 1 1 d .
C16 C 0.1970(8) 0.3037(7) 0.7913(6) 0.0408(18) Uani 1 1 d .
C17 C 0.0899(9) 0.3734(7) 0.7992(8) 0.058(2) Uani 1 1 d .
H17 H -0.0016 0.3651 0.7348 0.069 Uiso 1 1 calc R
C18 C 0.1187(10) 0.4543(7) 0.9018(7) 0.061(2) Uani 1 1 d .
H18 H 0.0483 0.5025 0.9066 0.073 Uiso 1 1 calc R
C19 C 0.2526(10) 0.4627(8) 0.9963(8) 0.064(2) Uani 1 1 d .
H19 H 0.2725 0.5178 1.0655 0.077 Uiso 1 1 calc R
C20 C 0.3591(9) 0.3925(7) 0.9929(7) 0.055(2) Uani 1 1 d .
H20 H 0.4480 0.4000 1.0602 0.066 Uiso 1 1 calc R
C21 C 0.1631(9) 0.2232(7) 0.6810(7) 0.051(2) Uani 1 1 d .
H21 H 0.0659 0.2143 0.6256 0.062 Uiso 1 1 calc R
C22 C 0.3870(7) 0.2629(6) 0.4618(6) 0.0381(17) Uani 1 1 d .
C23 C 0.3371(8) 0.2361(7) 0.3354(6) 0.048(2) Uani 1 1 d .
H23 H 0.3507 0.1608 0.3027 0.057 Uiso 1 1 calc R
C24 C 0.2700(9) 0.3155(8) 0.2593(7) 0.063(2) Uani 1 1 d .
H24 H 0.2376 0.2938 0.1758 0.076 Uiso 1 1 calc R
C25 C 0.2487(10) 0.4299(9) 0.3045(9) 0.078(3) Uani 1 1 d .
H25 H 0.2005 0.4838 0.2517 0.093 Uiso 1 1 calc R
C26 C 0.2994(10) 0.4611(8) 0.4267(8) 0.069(3) Uani 1 1 d .
H26 H 0.2880 0.5380 0.4576 0.083 Uiso 1 1 calc R
C27 C 0.3682(8) 0.3798(7) 0.5067(7) 0.049(2) Uani 1 1 d .
C28 C 0.4321(10) 0.4266(8) 0.6361(8) 0.061(2) Uani 1 1 d .
H28 H 0.4197 0.5070 0.6561 0.073 Uiso 1 1 calc R
Gd Gd 0.50406(4) 0.16296(3) 0.74188(3) 0.03821(14) Uani 1 1 d .
Mn Mn 0.5000 0.0000 0.5000 0.0359(4) Uani 1 2 d S
O1 O 0.6804(5) 0.0843(4) 0.6762(4) 0.0426(12) Uani 1 1 d .
O2 O 0.7430(6) 0.2382(5) 0.8917(4) 0.0572(15) Uani 1 1 d .
O3 O 0.4087(5) -0.0324(4) 0.6301(4) 0.0374(11) Uani 1 1 d .
O4 O 0.5623(6) 0.0126(5) 0.8804(4) 0.0552(15) Uani 1 1 d .
O5 O 0.4357(5) 0.2426(5) 0.8885(4) 0.0515(14) Uani 1 1 d .
O6 O 0.2440(5) 0.1649(5) 0.6499(4) 0.0522(14) Uani 1 1 d .
O7 O 0.4477(5) 0.1817(4) 0.5343(4) 0.0368(11) Uani 1 1 d .
O8 O 0.4994(6) 0.3736(5) 0.7207(4) 0.0558(15) Uani 1 1 d .
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'
Mn Mn 0.3368 0.7283 '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'
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 C1 C6 122.4(6) . .
O1 C1 C2 120.2(6) . .
C6 C1 C2 117.3(7) . .
C3 C2 C1 119.6(7) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 123.4(8) . .
C2 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C5 C4 C3 117.3(7) . .
C5 C4 H4 121.4 . .
C3 C4 H4 121.4 . .
C4 C5 C6 121.8(7) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C5 C6 C1 120.3(7) . .
C5 C6 C7 115.9(7) . .
C1 C6 C7 123.7(7) . .
O2 C7 C6 126.5(7) . .
O2 C7 H7 116.7 . .
C6 C7 H7 116.7 . .
O3 C8 C9 120.8(6) . .
O3 C8 C12 121.7(6) . .
C9 C8 C12 117.4(7) . .
C10 C9 C8 120.3(7) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C11 C10 C9 121.9(8) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C13 C11 C10 118.8(8) . .
C13 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C13 C12 C8 119.8(7) . .
C13 C12 C14 117.8(7) . .
C8 C12 C14 122.3(7) . .
C11 C13 C12 121.6(7) . .
C11 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
O4 C14 C12 127.8(7) . .
O4 C14 H14 116.1 . .
C12 C14 H14 116.1 . .
O5 C15 C20 121.4(7) . .
O5 C15 C16 122.6(7) . .
C20 C15 C16 116.0(7) . .
C17 C16 C15 121.2(7) . .
C17 C16 C21 118.2(7) . .
C15 C16 C21 120.6(7) . .
C18 C17 C16 120.3(8) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C19 C18 C17 118.7(8) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C18 C19 C20 122.3(8) . .
C18 C19 H19 118.8 . .
C20 C19 H19 118.8 . .
C19 C20 C15 121.4(8) . .
C19 C20 H20 119.3 . .
C15 C20 H20 119.3 . .
O6 C21 C16 128.9(7) . .
O6 C21 H21 115.6 . .
C16 C21 H21 115.6 . .
O7 C22 C23 121.2(7) . .
O7 C22 C27 122.3(6) . .
C23 C22 C27 116.5(7) . .
C24 C23 C22 122.3(8) . .
C24 C23 H23 118.9 . .
C22 C23 H23 118.9 . .
C23 C24 C25 120.8(8) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C24 118.9(9) . .
C26 C25 H25 120.6 . .
C24 C25 H25 120.6 . .
C25 C26 C27 121.2(8) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C26 C27 C22 120.3(7) . .
C26 C27 C28 116.7(7) . .
C22 C27 C28 122.6(7) . .
O8 C28 C27 128.0(8) . .
O8 C28 H28 116.0 . .
C27 C28 H28 116.0 . .
O5 Gd O3 122.75(17) . .
O5 Gd O8 75.76(18) . .
O3 Gd O8 141.71(16) . .
O5 Gd O7 137.06(17) . .
O3 Gd O7 72.87(15) . .
O8 Gd O7 72.32(16) . .
O5 Gd O1 152.00(16) . .
O3 Gd O1 71.13(16) . .
O8 Gd O1 109.07(18) . .
O7 Gd O1 67.74(15) . .
O5 Gd O2 82.62(18) . .
O3 Gd O2 130.86(17) . .
O8 Gd O2 80.87(19) . .
O7 Gd O2 118.98(17) . .
O1 Gd O2 71.36(16) . .
O5 Gd O6 72.59(17) . .
O3 Gd O6 74.27(16) . .
O8 Gd O6 81.81(18) . .
O7 Gd O6 75.07(16) . .
O1 Gd O6 134.89(15) . .
O2 Gd O6 152.57(17) . .
O5 Gd O4 77.51(18) . .
O3 Gd O4 70.99(16) . .
O8 Gd O4 146.45(17) . .
O7 Gd O4 140.64(16) . .
O1 Gd O4 86.10(17) . .
O2 Gd O4 75.91(19) . .
O6 Gd O4 108.97(19) . .
O7 Mn O7 180.0(2) 2_656 .
O7 Mn O3 81.32(17) 2_656 2_656
O7 Mn O3 98.68(17) . 2_656
O7 Mn O3 98.68(17) 2_656 .
O7 Mn O3 81.32(17) . .
O3 Mn O3 180.000(1) 2_656 .
O7 Mn O1 105.61(17) 2_656 .
O7 Mn O1 74.39(17) . .
O3 Mn O1 102.19(17) 2_656 .
O3 Mn O1 77.81(17) . .
O7 Mn O1 74.39(17) 2_656 2_656
O7 Mn O1 105.61(17) . 2_656
O3 Mn O1 77.81(17) 2_656 2_656
O3 Mn O1 102.19(17) . 2_656
O1 Mn O1 180.0 . 2_656
O7 Mn Gd 46.60(11) 2_656 2_656
O7 Mn Gd 133.40(11) . 2_656
O3 Mn Gd 46.14(12) 2_656 2_656
O3 Mn Gd 133.86(12) . 2_656
O1 Mn Gd 132.97(12) . 2_656
O1 Mn Gd 47.03(12) 2_656 2_656
C1 O1 Mn 132.3(4) . .
C1 O1 Gd 135.1(4) . .
Mn O1 Gd 89.75(17) . .
C7 O2 Gd 133.9(5) . .
C8 O3 Mn 134.9(4) . .
C8 O3 Gd 131.9(4) . .
Mn O3 Gd 92.53(16) . .
C14 O4 Gd 130.9(5) . .
C15 O5 Gd 134.9(4) . .
C21 O6 Gd 131.3(5) . .
C22 O7 Mn 132.6(4) . .
C22 O7 Gd 134.6(4) . .
Mn O7 Gd 92.15(16) . .
C28 O8 Gd 132.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.322(8) .
C1 C6 1.410(9) .
C1 C2 1.421(10) .
C2 C3 1.354(10) .
C2 H2 0.9300 .
C3 C4 1.396(10) .
C3 H3 0.9300 .
C4 C5 1.362(11) .
C4 H4 0.9300 .
C5 C6 1.395(10) .
C5 H5 0.9300 .
C6 C7 1.436(10) .
C7 O2 1.220(8) .
C7 H7 0.9300 .
C8 O3 1.323(8) .
C8 C9 1.398(9) .
C8 C12 1.423(9) .
C9 C10 1.378(10) .
C9 H9 0.9300 .
C10 C11 1.376(11) .
C10 H10 0.9300 .
C11 C13 1.361(10) .
C11 H11 0.9300 .
C12 C13 1.389(10) .
C12 C14 1.431(9) .
C13 H13 0.9300 .
C14 O4 1.233(8) .
C14 H14 0.9300 .
C15 O5 1.293(8) .
C15 C20 1.391(9) .
C15 C16 1.431(10) .
C16 C17 1.393(10) .
C16 C21 1.435(10) .
C17 C18 1.375(10) .
C17 H17 0.9300 .
C18 C19 1.366(11) .
C18 H18 0.9300 .
C19 C20 1.375(11) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O6 1.219(9) .
C21 H21 0.9300 .
C22 O7 1.323(7) .
C22 C23 1.400(9) .
C22 C27 1.410(10) .
C23 C24 1.348(10) .
C23 H23 0.9300 .
C24 C25 1.395(12) .
C24 H24 0.9300 .
C25 C26 1.358(11) .
C25 H25 0.9300 .
C26 C27 1.394(10) .
C26 H26 0.9300 .
C27 C28 1.459(10) .
C28 O8 1.211(9) .
C28 H28 0.9300 .
Gd O5 2.268(5) .
Gd O3 2.361(4) .
Gd O8 2.376(5) .
Gd O7 2.378(4) .
Gd O1 2.393(5) .
Gd O2 2.394(5) .
Gd O6 2.401(5) .
Gd O4 2.413(5) .
Mn O7 2.158(4) 2_656
Mn O7 2.158(4) .
Mn O3 2.162(4) 2_656
Mn O3 2.162(4) .
Mn O1 2.240(4) .
Mn O1 2.240(4) 2_656
Mn Gd 3.2704(9) 2_656
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
O1 C1 C2 C3 -175.7(7) .
C6 C1 C2 C3 3.6(11) .
C1 C2 C3 C4 -0.6(13) .
C2 C3 C4 C5 -3.1(13) .
C3 C4 C5 C6 3.7(13) .
C4 C5 C6 C1 -0.7(12) .
C4 C5 C6 C7 -177.2(8) .
O1 C1 C6 C5 176.3(7) .
C2 C1 C6 C5 -3.0(10) .
O1 C1 C6 C7 -7.5(11) .
C2 C1 C6 C7 173.2(7) .
C5 C6 C7 O2 179.3(8) .
C1 C6 C7 O2 2.9(14) .
O3 C8 C9 C10 -177.5(7) .
C12 C8 C9 C10 4.4(11) .
C8 C9 C10 C11 -2.9(13) .
C9 C10 C11 C13 0.0(14) .
O3 C8 C12 C13 178.6(7) .
C9 C8 C12 C13 -3.3(11) .
O3 C8 C12 C14 -4.1(11) .
C9 C8 C12 C14 173.9(7) .
C10 C11 C13 C12 1.1(13) .
C8 C12 C13 C11 0.6(12) .
C14 C12 C13 C11 -176.8(8) .
C13 C12 C14 O4 -170.9(8) .
C8 C12 C14 O4 11.8(13) .
O5 C15 C16 C17 176.6(7) .
C20 C15 C16 C17 -1.8(11) .
O5 C15 C16 C21 -2.4(11) .
C20 C15 C16 C21 179.2(7) .
C15 C16 C17 C18 2.8(12) .
C21 C16 C17 C18 -178.2(7) .
C16 C17 C18 C19 -1.6(13) .
C17 C18 C19 C20 -0.5(14) .
C18 C19 C20 C15 1.4(14) .
O5 C15 C20 C19 -178.6(8) .
C16 C15 C20 C19 -0.2(12) .
C17 C16 C21 O6 171.3(8) .
C15 C16 C21 O6 -9.7(13) .
O7 C22 C23 C24 177.4(7) .
C27 C22 C23 C24 -2.1(11) .
C22 C23 C24 C25 0.6(13) .
C23 C24 C25 C26 1.4(15) .
C24 C25 C26 C27 -1.8(15) .
C25 C26 C27 C22 0.3(14) .
C25 C26 C27 C28 173.8(9) .
O7 C22 C27 C26 -177.9(7) .
C23 C22 C27 C26 1.6(11) .
O7 C22 C27 C28 9.0(12) .
C23 C22 C27 C28 -171.4(7) .
C26 C27 C28 O8 -178.1(9) .
C22 C27 C28 O8 -4.8(14) .
C6 C1 O1 Mn -168.4(5) .
C2 C1 O1 Mn 10.8(10) .
C6 C1 O1 Gd -13.5(10) .
C2 C1 O1 Gd 165.7(5) .
O7 Mn O1 C1 27.0(6) 2_656
O7 Mn O1 C1 -153.0(6) .
O3 Mn O1 C1 -57.3(6) 2_656
O3 Mn O1 C1 122.7(6) .
O1 Mn O1 C1 156(100) 2_656
Gd Mn O1 C1 -17.4(6) 2_656
O7 Mn O1 Gd -135.61(15) 2_656
O7 Mn O1 Gd 44.39(15) .
O3 Mn O1 Gd 140.13(16) 2_656
O3 Mn O1 Gd -39.87(16) .
O1 Mn O1 Gd -7(100) 2_656
Gd Mn O1 Gd 180.0 2_656
O5 Gd O1 C1 0.7(8) .
O3 Gd O1 C1 -124.4(6) .
O8 Gd O1 C1 96.2(6) .
O7 Gd O1 C1 156.9(6) .
O2 Gd O1 C1 23.3(6) .
O6 Gd O1 C1 -166.2(5) .
O4 Gd O1 C1 -53.2(6) .
O5 Gd O1 Mn 162.4(3) .
O3 Gd O1 Mn 37.33(14) .
O8 Gd O1 Mn -102.09(18) .
O7 Gd O1 Mn -41.34(14) .
O2 Gd O1 Mn -175.0(2) .
O6 Gd O1 Mn -4.5(3) .
O4 Gd O1 Mn 108.56(18) .
C6 C7 O2 Gd 23.1(14) .
O5 Gd O2 C7 141.5(8) .
O3 Gd O2 C7 14.0(9) .
O8 Gd O2 C7 -141.8(8) .
O7 Gd O2 C7 -77.9(8) .
O1 Gd O2 C7 -28.0(8) .
O6 Gd O2 C7 166.7(7) .
O4 Gd O2 C7 62.6(8) .
C9 C8 O3 Mn -42.8(10) .
C12 C8 O3 Mn 135.2(6) .
C9 C8 O3 Gd 149.2(5) .
C12 C8 O3 Gd -32.8(10) .
O7 Mn O3 C8 -26.3(6) 2_656
O7 Mn O3 C8 153.7(6) .
O3 Mn O3 C8 86.7(14) 2_656
O1 Mn O3 C8 -130.5(6) .
O1 Mn O3 C8 49.5(6) 2_656
Gd Mn O3 C8 8.9(7) 2_656
O7 Mn O3 Gd 144.80(15) 2_656
O7 Mn O3 Gd -35.20(15) .
O3 Mn O3 Gd -102.2(8) 2_656
O1 Mn O3 Gd 40.58(16) .
O1 Mn O3 Gd -139.42(16) 2_656
Gd Mn O3 Gd 180.0 2_656
O5 Gd O3 C8 -20.3(6) .
O8 Gd O3 C8 -130.3(6) .
O7 Gd O3 C8 -155.7(6) .
O1 Gd O3 C8 132.6(6) .
O2 Gd O3 C8 90.5(6) .
O6 Gd O3 C8 -76.9(6) .
O4 Gd O3 C8 40.2(5) .
O5 Gd O3 Mn 168.20(16) .
O8 Gd O3 Mn 58.2(3) .
O7 Gd O3 Mn 32.76(15) .
O1 Gd O3 Mn -38.97(15) .
O2 Gd O3 Mn -81.0(2) .
O6 Gd O3 Mn 111.62(19) .
O4 Gd O3 Mn -131.4(2) .
C12 C14 O4 Gd 16.6(12) .
O5 Gd O4 C14 99.9(7) .
O3 Gd O4 C14 -31.6(7) .
O8 Gd O4 C14 137.7(6) .
O7 Gd O4 C14 -55.9(8) .
O1 Gd O4 C14 -102.9(7) .
O2 Gd O4 C14 -174.7(7) .
O6 Gd O4 C14 33.5(7) .
C20 C15 O5 Gd -148.2(6) .
C16 C15 O5 Gd 33.5(11) .
O3 Gd O5 C15 -91.9(7) .
O8 Gd O5 C15 51.2(7) .
O7 Gd O5 C15 8.3(8) .
O1 Gd O5 C15 155.1(6) .
O2 Gd O5 C15 133.6(7) .
O6 Gd O5 C15 -34.5(7) .
O4 Gd O5 C15 -149.3(7) .
C16 C21 O6 Gd -6.3(13) .
O5 Gd O6 C21 20.1(7) .
O3 Gd O6 C21 152.7(7) .
O8 Gd O6 C21 -57.5(7) .
O7 Gd O6 C21 -131.3(7) .
O1 Gd O6 C21 -166.3(6) .
O2 Gd O6 C21 -6.2(10) .
O4 Gd O6 C21 89.7(7) .
C23 C22 O7 Mn 2.8(10) .
C27 C22 O7 Mn -177.7(5) .
C23 C22 O7 Gd -165.0(5) .
C27 C22 O7 Gd 14.5(10) .
O7 Mn O7 C22 -92(28) 2_656
O3 Mn O7 C22 43.6(6) 2_656
O3 Mn O7 C22 -136.4(6) .
O1 Mn O7 C22 143.9(6) .
O1 Mn O7 C22 -36.1(6) 2_656
Gd Mn O7 C22 8.7(6) 2_656
O7 Mn O7 Gd 80(27) 2_656
O3 Mn O7 Gd -145.10(15) 2_656
O3 Mn O7 Gd 34.90(15) .
O1 Mn O7 Gd -44.78(16) .
O1 Mn O7 Gd 135.22(16) 2_656
Gd Mn O7 Gd 180.000(1) 2_656
O5 Gd O7 C22 18.3(7) .
O3 Gd O7 C22 138.2(6) .
O8 Gd O7 C22 -25.6(6) .
O1 Gd O7 C22 -145.6(6) .
O2 Gd O7 C22 -94.0(6) .
O6 Gd O7 C22 60.4(6) .
O4 Gd O7 C22 162.3(5) .
O5 Gd O7 Mn -152.8(2) .
O3 Gd O7 Mn -32.82(15) .
O8 Gd O7 Mn 163.4(2) .
O1 Gd O7 Mn 43.32(15) .
O2 Gd O7 Mn 94.9(2) .
O6 Gd O7 Mn -110.61(19) .
O4 Gd O7 Mn -8.8(3) .
C27 C28 O8 Gd -22.9(13) .
O5 Gd O8 C28 -121.7(8) .
O3 Gd O8 C28 3.7(9) .
O7 Gd O8 C28 29.2(7) .
O1 Gd O8 C28 87.2(8) .
O2 Gd O8 C28 153.7(8) .
O6 Gd O8 C28 -47.7(7) .
O4 Gd O8 C28 -159.8(7) .
