#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/35/7033558.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_7033558
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 Ho Mn0.5 O8'
_chemical_formula_weight         676.84
_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                95.722(4)
_cell_angle_beta                 113.233(4)
_cell_angle_gamma                93.782(5)
_cell_formula_units_Z            2
_cell_length_a                   10.020(3)
_cell_length_b                   11.088(3)
_cell_length_c                   12.067(3)
_cell_measurement_reflns_used    2252
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.44
_cell_volume                     1217.7(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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    0.0861
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6296
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.549
_exptl_absorpt_correction_T_max  0.7180
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             663
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0286P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                3253
_reflns_number_total             4293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03713h2.cif
_cod_data_source_block           mfy130118_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 Ho Mn0.50 O8'
_cod_database_code               7033558
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 0.6127(8) 0.2366(7) 0.5349(7) 0.0350(18) Uani 1 1 d .
C2 C 0.6611(8) 0.2627(7) 0.6610(6) 0.0373(18) Uani 1 1 d .
H2 H 0.6450 0.3387 0.6948 0.045 Uiso 1 1 calc R
C3 C 0.7312(9) 0.1824(8) 0.7378(7) 0.052(2) Uani 1 1 d .
H3 H 0.7656 0.2045 0.8233 0.063 Uiso 1 1 calc R
C4 C 0.7522(10) 0.0693(8) 0.6917(8) 0.064(3) Uani 1 1 d .
H4 H 0.8017 0.0139 0.7449 0.077 Uiso 1 1 calc R
C5 C 0.7009(10) 0.0388(8) 0.5689(8) 0.058(2) Uani 1 1 d .
H5 H 0.7129 -0.0396 0.5369 0.070 Uiso 1 1 calc R
C6 C 0.6306(9) 0.1199(7) 0.4882(7) 0.045(2) Uani 1 1 d .
C7 C 0.5666(10) 0.0739(7) 0.3605(8) 0.054(2) Uani 1 1 d .
H7 H 0.5771 -0.0086 0.3392 0.065 Uiso 1 1 calc R
C8 C 0.6645(9) 0.1933(7) 0.1113(6) 0.0368(19) Uani 1 1 d .
C9 C 0.6397(10) 0.1118(7) 0.0070(7) 0.053(2) Uani 1 1 d .
H9 H 0.5498 0.1063 -0.0624 0.063 Uiso 1 1 calc R
C10 C 0.7468(11) 0.0388(8) 0.0050(8) 0.059(3) Uani 1 1 d .
H10 H 0.7253 -0.0199 -0.0645 0.071 Uiso 1 1 calc R
C11 C 0.8820(10) 0.0479(7) 0.0992(8) 0.052(2) Uani 1 1 d .
H11 H 0.9553 0.0008 0.0932 0.063 Uiso 1 1 calc R
C12 C 0.9080(9) 0.1266(7) 0.2013(8) 0.052(2) Uani 1 1 d .
H12 H 1.0007 0.1333 0.2676 0.062 Uiso 1 1 calc R
C13 C 0.8002(8) 0.1992(7) 0.2118(7) 0.0387(19) Uani 1 1 d .
C14 C 0.8360(9) 0.2776(8) 0.3222(7) 0.049(2) Uani 1 1 d .
H14 H 0.9346 0.2843 0.3797 0.058 Uiso 1 1 calc R
C15 C 0.6560(8) 0.6249(7) 0.3466(6) 0.0327(18) Uani 1 1 d .
C16 C 0.7632(9) 0.7074(7) 0.4417(7) 0.045(2) Uani 1 1 d .
H16 H 0.7869 0.6965 0.5241 0.054 Uiso 1 1 calc R
C17 C 0.8326(9) 0.8030(7) 0.4145(8) 0.052(2) Uani 1 1 d .
H17 H 0.9069 0.8558 0.4794 0.063 Uiso 1 1 calc R
C18 C 0.7998(11) 0.8260(8) 0.2980(9) 0.065(3) Uani 1 1 d .
H18 H 0.8519 0.8926 0.2829 0.078 Uiso 1 1 calc R
C19 C 0.6919(10) 0.7525(8) 0.2038(8) 0.049(2) Uani 1 1 d .
H19 H 0.6659 0.7694 0.1227 0.059 Uiso 1 1 calc R
C20 C 0.6195(8) 0.6525(7) 0.2265(7) 0.0373(19) Uani 1 1 d .
C21 C 0.5025(10) 0.5838(8) 0.1238(7) 0.048(2) Uani 1 1 d .
H21 H 0.4724 0.6181 0.0498 0.058 Uiso 1 1 calc R
C22 C 0.1830(8) 0.4336(6) 0.2673(6) 0.0352(18) Uani 1 1 d .
C23 C 0.1188(8) 0.5087(7) 0.3303(6) 0.041(2) Uani 1 1 d .
H23 H 0.1726 0.5411 0.4134 0.049 Uiso 1 1 calc R
C24 C -0.0216(9) 0.5338(7) 0.2696(8) 0.050(2) Uani 1 1 d .
H24 H -0.0633 0.5851 0.3121 0.060 Uiso 1 1 calc R
C25 C -0.1055(9) 0.4876(8) 0.1490(8) 0.056(2) Uani 1 1 d .
H25 H -0.2016 0.5090 0.1091 0.067 Uiso 1 1 calc R
C26 C -0.0491(9) 0.4120(7) 0.0891(7) 0.049(2) Uani 1 1 d .
H26 H -0.1072 0.3779 0.0072 0.059 Uiso 1 1 calc R
C27 C 0.0959(8) 0.3826(7) 0.1463(6) 0.0346(18) Uani 1 1 d .
C28 C 0.1458(9) 0.2979(7) 0.0787(7) 0.047(2) Uani 1 1 d .
H28 H 0.0772 0.2675 -0.0015 0.056 Uiso 1 1 calc R
Ho Ho 0.49674(4) 0.33802(3) 0.25912(3) 0.03410(13) Uani 1 1 d .
Mn Mn 0.5000 0.5000 0.5000 0.0303(4) Uani 1 2 d S
O1 O 0.5514(5) 0.3171(4) 0.4627(4) 0.0359(12) Uani 1 1 d .
O2 O 0.4993(6) 0.1297(5) 0.2752(5) 0.0492(15) Uani 1 1 d .
O3 O 0.7535(6) 0.3380(5) 0.3519(4) 0.0507(15) Uani 1 1 d .
O4 O 0.5649(6) 0.2621(5) 0.1133(4) 0.0457(14) Uani 1 1 d .
O5 O 0.5922(5) 0.5304(4) 0.3693(4) 0.0336(12) Uani 1 1 d .
O6 O 0.4363(6) 0.4850(5) 0.1205(4) 0.0485(15) Uani 1 1 d .
O7 O 0.3226(5) 0.4167(4) 0.3243(4) 0.0378(13) Uani 1 1 d .
O8 O 0.2645(6) 0.2588(5) 0.1097(4) 0.0519(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'
Ho Ho -0.2175 4.6783 '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 C2 121.4(6) . .
O1 C1 C6 121.6(7) . .
C2 C1 C6 117.0(7) . .
C3 C2 C1 122.1(7) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C2 C3 C4 120.6(8) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 118.8(8) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 121.9(8) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C5 C6 C1 119.5(7) . .
C5 C6 C7 117.2(7) . .
C1 C6 C7 123.0(7) . .
O2 C7 C6 127.4(7) . .
O2 C7 H7 116.3 . .
C6 C7 H7 116.3 . .
O4 C8 C9 120.1(7) . .
O4 C8 C13 121.9(6) . .
C9 C8 C13 118.0(7) . .
C10 C9 C8 119.9(8) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 C9 122.8(8) . .
C11 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C12 C11 C10 118.0(8) . .
C12 C11 H11 121.0 . .
C10 C11 H11 121.0 . .
C11 C12 C13 122.1(8) . .
C11 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
C8 C13 C14 122.7(7) . .
C8 C13 C12 119.1(7) . .
C14 C13 C12 118.3(7) . .
O3 C14 C13 127.3(7) . .
O3 C14 H14 116.4 . .
C13 C14 H14 116.4 . .
O5 C15 C16 121.2(6) . .
O5 C15 C20 122.2(7) . .
C16 C15 C20 116.6(7) . .
C17 C16 C15 119.7(8) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C18 C17 C16 122.9(9) . .
C18 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
C19 C18 C17 119.4(9) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 119.9(8) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C19 C20 C15 121.3(8) . .
C19 C20 C21 116.5(7) . .
C15 C20 C21 122.1(8) . .
O6 C21 C20 127.2(7) . .
O6 C21 H21 116.4 . .
C20 C21 H21 116.4 . .
O7 C22 C27 123.2(6) . .
O7 C22 C23 118.7(7) . .
C27 C22 C23 118.1(7) . .
C24 C23 C22 119.1(7) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C23 C24 C25 122.8(7) . .
C23 C24 H24 118.6 . .
C25 C24 H24 118.6 . .
C26 C25 C24 119.1(8) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C25 C26 C27 121.0(8) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C22 C27 C26 119.8(6) . .
C22 C27 C28 122.4(7) . .
C26 C27 C28 117.8(7) . .
O8 C28 C27 129.0(7) . .
O8 C28 H28 115.5 . .
C27 C28 H28 115.5 . .
O4 Ho O5 121.74(18) . .
O4 Ho O1 137.14(16) . .
O5 Ho O1 73.66(16) . .
O4 Ho O2 75.58(17) . .
O5 Ho O2 142.79(17) . .
O1 Ho O2 72.82(16) . .
O4 Ho O8 81.27(18) . .
O5 Ho O8 132.77(17) . .
O1 Ho O8 119.25(19) . .
O2 Ho O8 78.85(19) . .
O4 Ho O7 151.78(17) . .
O5 Ho O7 71.24(16) . .
O1 Ho O7 68.27(16) . .
O2 Ho O7 109.97(18) . .
O8 Ho O7 73.11(17) . .
O4 Ho O3 73.45(18) . .
O5 Ho O3 73.31(17) . .
O1 Ho O3 74.36(17) . .
O2 Ho O3 82.48(19) . .
O8 Ho O3 151.61(17) . .
O7 Ho O3 134.01(16) . .
O4 Ho O6 76.71(17) . .
O5 Ho O6 71.66(16) . .
O1 Ho O6 141.72(16) . .
O2 Ho O6 144.68(17) . .
O8 Ho O6 75.7(2) . .
O7 Ho O6 85.52(17) . .
O3 Ho O6 109.9(2) . .
O5 Mn O5 180.000(1) 2_666 .
O5 Mn O1 99.76(17) 2_666 .
O5 Mn O1 80.24(17) . .
O5 Mn O1 80.24(17) 2_666 2_666
O5 Mn O1 99.76(17) . 2_666
O1 Mn O1 180.000(1) . 2_666
O5 Mn O7 77.00(17) 2_666 2_666
O5 Mn O7 103.00(17) . 2_666
O1 Mn O7 106.26(17) . 2_666
O1 Mn O7 73.74(17) 2_666 2_666
O5 Mn O7 103.00(17) 2_666 .
O5 Mn O7 77.00(17) . .
O1 Mn O7 73.74(17) . .
O1 Mn O7 106.26(17) 2_666 .
O7 Mn O7 180.000(1) 2_666 .
O5 Mn Ho 45.58(12) 2_666 2_666
O5 Mn Ho 134.42(12) . 2_666
O1 Mn Ho 134.06(11) . 2_666
O1 Mn Ho 45.94(11) 2_666 2_666
O7 Mn Ho 46.60(11) 2_666 2_666
O7 Mn Ho 133.40(11) . 2_666
C1 O1 Mn 132.0(4) . .
C1 O1 Ho 135.1(4) . .
Mn O1 Ho 92.13(17) . .
C7 O2 Ho 132.0(5) . .
C14 O3 Ho 131.0(5) . .
C8 O4 Ho 133.9(4) . .
C15 O5 Mn 134.5(4) . .
C15 O5 Ho 131.9(4) . .
Mn O5 Ho 92.77(18) . .
C21 O6 Ho 130.6(5) . .
C22 O7 Mn 133.6(4) . .
C22 O7 Ho 133.8(4) . .
Mn O7 Ho 90.30(17) . .
C28 O8 Ho 131.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.318(7) .
C1 C2 1.396(9) .
C1 C6 1.411(9) .
C2 C3 1.370(9) .
C2 H2 0.9500 .
C3 C4 1.384(11) .
C3 H3 0.9500 .
C4 C5 1.361(11) .
C4 H4 0.9500 .
C5 C6 1.404(10) .
C5 H5 0.9500 .
C6 C7 1.437(10) .
C7 O2 1.237(9) .
C7 H7 0.9500 .
C8 O4 1.302(7) .
C8 C9 1.400(10) .
C8 C13 1.413(10) .
C9 C10 1.392(10) .
C9 H9 0.9500 .
C10 C11 1.372(11) .
C10 H10 0.9500 .
C11 C12 1.359(10) .
C11 H11 0.9500 .
C12 C13 1.426(9) .
C12 H12 0.9500 .
C13 C14 1.417(10) .
C14 O3 1.233(8) .
C14 H14 0.9500 .
C15 O5 1.299(8) .
C15 C16 1.413(10) .
C15 C20 1.418(9) .
C16 C17 1.366(10) .
C16 H16 0.9500 .
C17 C18 1.366(11) .
C17 H17 0.9500 .
C18 C19 1.362(12) .
C18 H18 0.9500 .
C19 C20 1.393(11) .
C19 H19 0.9500 .
C20 C21 1.428(11) .
C21 O6 1.232(9) .
C21 H21 0.9500 .
C22 O7 1.329(8) .
C22 C27 1.406(9) .
C22 C23 1.420(9) .
C23 C24 1.368(10) .
C23 H23 0.9500 .
C24 C25 1.385(10) .
C24 H24 0.9500 .
C25 C26 1.345(10) .
C25 H25 0.9500 .
C26 C27 1.417(10) .
C26 H26 0.9500 .
C27 C28 1.424(9) .
C28 O8 1.221(8) .
C28 H28 0.9500 .
Ho O4 2.236(4) .
Ho O5 2.323(5) .
Ho O1 2.336(4) .
Ho O2 2.339(5) .
Ho O8 2.354(5) .
Ho O7 2.360(4) .
Ho O3 2.366(5) .
Ho O6 2.386(5) .
Mn O5 2.161(4) 2_666
Mn O5 2.161(4) .
Mn O1 2.172(4) .
Mn O1 2.172(4) 2_666
Mn O7 2.220(5) 2_666
Mn O7 2.220(5) .
Mn Ho 3.2484(7) 2_666
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 -176.9(7) .
C6 C1 C2 C3 3.9(11) .
C1 C2 C3 C4 -2.2(13) .
C2 C3 C4 C5 -0.7(14) .
C3 C4 C5 C6 1.6(14) .
C4 C5 C6 C1 0.3(13) .
C4 C5 C6 C7 -173.4(8) .
O1 C1 C6 C5 177.9(7) .
C2 C1 C6 C5 -2.9(12) .
O1 C1 C6 C7 -8.8(12) .
C2 C1 C6 C7 170.4(7) .
C5 C6 C7 O2 179.4(8) .
C1 C6 C7 O2 6.0(14) .
O4 C8 C9 C10 179.7(7) .
C13 C8 C9 C10 0.6(11) .
C8 C9 C10 C11 -4.2(13) .
C9 C10 C11 C12 4.2(13) .
C10 C11 C12 C13 -0.6(13) .
O4 C8 C13 C14 1.6(12) .
C9 C8 C13 C14 -179.4(7) .
O4 C8 C13 C12 -176.3(7) .
C9 C8 C13 C12 2.7(11) .
C11 C12 C13 C8 -2.8(12) .
C11 C12 C13 C14 179.2(8) .
C8 C13 C14 O3 9.3(13) .
C12 C13 C14 O3 -172.8(8) .
O5 C15 C16 C17 177.2(6) .
C20 C15 C16 C17 -4.4(10) .
C15 C16 C17 C18 2.3(12) .
C16 C17 C18 C19 1.1(13) .
C17 C18 C19 C20 -2.2(12) .
C18 C19 C20 C15 -0.1(11) .
C18 C19 C20 C21 176.7(7) .
O5 C15 C20 C19 -178.3(6) .
C16 C15 C20 C19 3.3(10) .
O5 C15 C20 C21 5.1(10) .
C16 C15 C20 C21 -173.3(6) .
C19 C20 C21 O6 170.5(7) .
C15 C20 C21 O6 -12.7(12) .
O7 C22 C23 C24 175.3(7) .
C27 C22 C23 C24 -3.4(11) .
C22 C23 C24 C25 0.9(13) .
C23 C24 C25 C26 1.9(14) .
C24 C25 C26 C27 -2.1(13) .
O7 C22 C27 C26 -175.4(7) .
C23 C22 C27 C26 3.2(11) .
O7 C22 C27 C28 6.8(11) .
C23 C22 C27 C28 -174.5(7) .
C25 C26 C27 C22 -0.5(12) .
C25 C26 C27 C28 177.4(8) .
C22 C27 C28 O8 -1.5(13) .
C26 C27 C28 O8 -179.3(8) .
C2 C1 O1 Mn -1.4(10) .
C6 C1 O1 Mn 177.8(5) .
C2 C1 O1 Ho 165.0(5) .
C6 C1 O1 Ho -15.8(11) .
O5 Mn O1 C1 -44.3(6) 2_666
O5 Mn O1 C1 135.7(6) .
O1 Mn O1 C1 163(100) 2_666
O7 Mn O1 C1 34.9(6) 2_666
O7 Mn O1 C1 -145.1(6) .
Ho Mn O1 C1 -9.6(7) 2_666
O5 Mn O1 Ho 145.28(17) 2_666
O5 Mn O1 Ho -34.72(17) .
O1 Mn O1 Ho -8(100) 2_666
O7 Mn O1 Ho -135.54(17) 2_666
O7 Mn O1 Ho 44.46(17) .
Ho Mn O1 Ho 180.0 2_666
O4 Ho O1 C1 -17.6(8) .
O5 Ho O1 C1 -136.9(7) .
O2 Ho O1 C1 26.6(6) .
O8 Ho O1 C1 92.7(7) .
O7 Ho O1 C1 147.2(7) .
O3 Ho O1 C1 -60.2(6) .
O6 Ho O1 C1 -162.7(6) .
O4 Ho O1 Mn 152.3(2) .
O5 Ho O1 Mn 32.98(16) .
O2 Ho O1 Mn -163.4(2) .
O8 Ho O1 Mn -97.3(2) .
O7 Ho O1 Mn -42.90(17) .
O3 Ho O1 Mn 109.8(2) .
O6 Ho O1 Mn 7.2(4) .
C6 C7 O2 Ho 21.3(13) .
O4 Ho O2 C7 122.1(7) .
O5 Ho O2 C7 -1.9(8) .
O1 Ho O2 C7 -28.6(7) .
O8 Ho O2 C7 -154.2(7) .
O7 Ho O2 C7 -86.9(7) .
O3 Ho O2 C7 47.3(7) .
O6 Ho O2 C7 161.4(6) .
C13 C14 O3 Ho 8.9(12) .
O4 Ho O3 C14 -22.5(6) .
O5 Ho O3 C14 -154.0(7) .
O1 Ho O3 C14 128.8(7) .
O2 Ho O3 C14 54.6(7) .
O8 Ho O3 C14 5.5(9) .
O7 Ho O3 C14 165.2(6) .
O6 Ho O3 C14 -91.3(7) .
C9 C8 O4 Ho 147.6(6) .
C13 C8 O4 Ho -33.4(11) .
O5 Ho O4 C8 93.2(7) .
O1 Ho O4 C8 -7.2(8) .
O2 Ho O4 C8 -50.7(7) .
O8 Ho O4 C8 -131.4(7) .
O7 Ho O4 C8 -156.2(6) .
O3 Ho O4 C8 35.6(6) .
O6 Ho O4 C8 151.4(7) .
C16 C15 O5 Mn 44.0(9) .
C20 C15 O5 Mn -134.4(5) .
C16 C15 O5 Ho -149.4(5) .
C20 C15 O5 Ho 32.2(9) .
O5 Mn O5 C15 33(100) 2_666
O1 Mn O5 C15 -155.0(6) .
O1 Mn O5 C15 25.0(6) 2_666
O7 Mn O5 C15 -50.4(6) 2_666
O7 Mn O5 C15 129.6(6) .
Ho Mn O5 C15 -9.9(7) 2_666
O5 Mn O5 Ho -137(100) 2_666
O1 Mn O5 Ho 34.97(16) .
O1 Mn O5 Ho -145.03(16) 2_666
O7 Mn O5 Ho 139.56(15) 2_666
O7 Mn O5 Ho -40.44(15) .
Ho Mn O5 Ho 180.0 2_666
O4 Ho O5 C15 20.5(6) .
O1 Ho O5 C15 156.3(6) .
O2 Ho O5 C15 129.8(5) .
O8 Ho O5 C15 -88.7(6) .
O7 Ho O5 C15 -131.6(6) .
O3 Ho O5 C15 78.2(6) .
O6 Ho O5 C15 -40.1(5) .
O4 Ho O5 Mn -168.98(15) .
O1 Ho O5 Mn -33.19(15) .
O2 Ho O5 Mn -59.7(3) .
O8 Ho O5 Mn 81.8(2) .
O7 Ho O5 Mn 38.88(15) .
O3 Ho O5 Mn -111.33(19) .
O6 Ho O5 Mn 130.3(2) .
C20 C21 O6 Ho -15.9(11) .
O4 Ho O6 C21 -99.0(7) .
O5 Ho O6 C21 31.4(6) .
O1 Ho O6 C21 57.4(7) .
O2 Ho O6 C21 -138.1(6) .
O8 Ho O6 C21 176.8(7) .
O7 Ho O6 C21 103.1(6) .
O3 Ho O6 C21 -32.4(7) .
C27 C22 O7 Mn 169.9(5) .
C23 C22 O7 Mn -8.7(10) .
C27 C22 O7 Ho 12.7(11) .
C23 C22 O7 Ho -165.9(5) .
O5 Mn O7 C22 55.9(6) 2_666
O5 Mn O7 C22 -124.1(6) .
O1 Mn O7 C22 152.4(6) .
O1 Mn O7 C22 -27.6(6) 2_666
O7 Mn O7 C22 -76(100) 2_666
Ho Mn O7 C22 16.3(7) 2_666
O5 Mn O7 Ho -140.39(15) 2_666
O5 Mn O7 Ho 39.61(15) .
O1 Mn O7 Ho -43.85(16) .
O1 Mn O7 Ho 136.15(16) 2_666
O7 Mn O7 Ho 88(100) 2_666
Ho Mn O7 Ho 180.0 2_666
O4 Ho O7 C22 3.2(8) .
O5 Ho O7 C22 126.0(6) .
O1 Ho O7 C22 -154.6(7) .
O2 Ho O7 C22 -93.5(6) .
O8 Ho O7 C22 -22.5(6) .
O3 Ho O7 C22 167.5(6) .
O6 Ho O7 C22 53.9(6) .
O4 Ho O7 Mn -160.5(3) .
O5 Ho O7 Mn -37.63(15) .
O1 Ho O7 Mn 41.74(16) .
O2 Ho O7 Mn 102.86(19) .
O8 Ho O7 Mn 173.9(2) .
O3 Ho O7 Mn 3.8(3) .
O6 Ho O7 Mn -109.76(19) .
C27 C28 O8 Ho -23.2(13) .
O4 Ho O8 C28 -140.9(7) .
O5 Ho O8 C28 -15.2(8) .
O1 Ho O8 C28 79.3(7) .
O2 Ho O8 C28 142.2(7) .
O7 Ho O8 C28 27.2(7) .
O3 Ho O8 C28 -168.0(6) .
O6 Ho O8 C28 -62.5(7) .
