#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/35/7033559.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_7033559
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 Er Mn0.5 O8'
_chemical_formula_weight         679.17
_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                95.695(4)
_cell_angle_beta                 113.292(4)
_cell_angle_gamma                93.752(4)
_cell_formula_units_Z            2
_cell_length_a                   10.051(2)
_cell_length_b                   11.113(2)
_cell_length_c                   12.086(3)
_cell_measurement_reflns_used    3098
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.79
_cell_volume                     1225.7(4)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_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    3.721
_exptl_absorpt_correction_T_max  0.8076
_exptl_absorpt_correction_T_min  0.5232
_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             665
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0458
_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)+(0.0455P)²+0.3113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                3374
_reflns_number_total             4323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03713h2.cif
_cod_data_source_block           mfy20130114_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 Er Mn0.50 O8'
_cod_database_code               7033559
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 -0.4026(9) 0.3823(7) 0.6462(7) 0.040(2) Uani 1 1 d .
C2 C -0.5479(9) 0.4114(8) 0.5876(8) 0.049(2) Uani 1 1 d .
H2 H -0.6035 0.3785 0.5071 0.059 Uiso 1 1 calc R
C3 C -0.6065(9) 0.4866(9) 0.6473(9) 0.056(3) Uani 1 1 d .
H3 H -0.7008 0.5066 0.6081 0.067 Uiso 1 1 calc R
C4 C -0.5239(9) 0.5326(8) 0.7666(9) 0.052(2) Uani 1 1 d .
H4 H -0.5652 0.5824 0.8077 0.062 Uiso 1 1 calc R
C5 C -0.3833(9) 0.5087(7) 0.8282(7) 0.041(2) Uani 1 1 d .
H5 H -0.3323 0.5407 0.9096 0.049 Uiso 1 1 calc R
C6 C -0.3155(8) 0.4347(7) 0.7672(7) 0.0318(18) Uani 1 1 d .
C7 C -0.3530(10) 0.2974(8) 0.5784(8) 0.049(2) Uani 1 1 d .
H7 H -0.4200 0.2669 0.5002 0.059 Uiso 1 1 calc R
C8 C 0.0029(10) 0.5824(9) 0.6247(7) 0.047(2) Uani 1 1 d .
H8 H -0.0260 0.6150 0.5519 0.057 Uiso 1 1 calc R
C9 C 0.1196(9) 0.6526(7) 0.7271(7) 0.0354(19) Uani 1 1 d .
C10 C 0.1943(11) 0.7537(8) 0.7071(9) 0.051(2) Uani 1 1 d .
H10 H 0.1682 0.7708 0.6279 0.061 Uiso 1 1 calc R
C11 C 0.3030(12) 0.8274(9) 0.7990(10) 0.066(3) Uani 1 1 d .
H11 H 0.3527 0.8925 0.7832 0.079 Uiso 1 1 calc R
C12 C 0.3376(10) 0.8034(8) 0.9157(9) 0.060(3) Uani 1 1 d .
H12 H 0.4119 0.8530 0.9797 0.072 Uiso 1 1 calc R
C13 C 0.2640(9) 0.7065(7) 0.9406(7) 0.041(2) Uani 1 1 d .
H13 H 0.2857 0.6961 1.0211 0.049 Uiso 1 1 calc R
C14 C 0.1586(8) 0.6246(7) 0.8481(7) 0.0319(18) Uani 1 1 d .
C15 C 0.1646(9) 0.1951(8) 0.6121(7) 0.041(2) Uani 1 1 d .
C16 C 0.1391(10) 0.1126(8) 0.5067(8) 0.052(2) Uani 1 1 d .
H16 H 0.0512 0.1070 0.4390 0.062 Uiso 1 1 calc R
C17 C 0.2460(11) 0.0400(9) 0.5049(8) 0.059(3) Uani 1 1 d .
H17 H 0.2246 -0.0165 0.4363 0.071 Uiso 1 1 calc R
C18 C 0.3807(10) 0.0470(8) 0.5979(8) 0.052(2) Uani 1 1 d .
H18 H 0.4513 -0.0001 0.5917 0.062 Uiso 1 1 calc R
C19 C 0.4078(11) 0.1272(9) 0.7021(9) 0.057(3) Uani 1 1 d .
H19 H 0.4986 0.1334 0.7668 0.068 Uiso 1 1 calc R
C20 C 0.3027(9) 0.1995(8) 0.7134(7) 0.043(2) Uani 1 1 d .
C21 C 0.3348(10) 0.2780(8) 0.8228(8) 0.049(2) Uani 1 1 d .
H21 H 0.4309 0.2849 0.8796 0.059 Uiso 1 1 calc R
C22 C 0.1292(9) 0.1197(7) 0.9857(7) 0.044(2) Uani 1 1 d .
C23 C 0.1127(8) 0.2368(7) 1.0340(7) 0.0375(19) Uani 1 1 d .
C24 C 0.1626(9) 0.2629(7) 1.1604(7) 0.041(2) Uani 1 1 d .
H24 H 0.1505 0.3382 1.1941 0.049 Uiso 1 1 calc R
C25 C 0.2291(10) 0.1800(9) 1.2363(9) 0.057(3) Uani 1 1 d .
H25 H 0.2594 0.1997 1.3199 0.068 Uiso 1 1 calc R
C26 C 0.2513(11) 0.0669(9) 1.1893(10) 0.065(3) Uani 1 1 d .
H26 H 0.3008 0.0132 1.2412 0.079 Uiso 1 1 calc R
C27 C 0.1998(10) 0.0361(8) 1.0662(9) 0.058(3) Uani 1 1 d .
H27 H 0.2110 -0.0405 1.0345 0.069 Uiso 1 1 calc R
C28 C 0.0653(10) 0.0756(8) 0.8603(9) 0.055(2) Uani 1 1 d .
H28 H 0.0735 -0.0057 0.8399 0.066 Uiso 1 1 calc R
Er Er -0.00284(4) 0.33849(3) 0.75957(3) 0.03525(14) Uani 1 1 d .
Mn Mn 0.0000 0.5000 1.0000 0.0302(4) Uani 1 2 d S
O1 O -0.2332(6) 0.2596(5) 0.6102(5) 0.0487(15) Uani 1 1 d .
O2 O -0.1790(5) 0.4171(5) 0.8228(4) 0.0357(13) Uani 1 1 d .
O3 O -0.0635(7) 0.4845(6) 0.6214(5) 0.0488(15) Uani 1 1 d .
O4 O 0.0924(5) 0.5302(4) 0.8707(4) 0.0306(11) Uani 1 1 d .
O5 O 0.0655(6) 0.2628(6) 0.6137(5) 0.0490(15) Uani 1 1 d .
O6 O 0.2537(6) 0.3379(5) 0.8526(5) 0.0491(15) Uani 1 1 d .
O7 O 0.0511(6) 0.3173(4) 0.9630(4) 0.0338(12) Uani 1 1 d .
O8 O 0.0008(7) 0.1296(5) 0.7750(5) 0.0504(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'
Er Er -0.2586 4.9576 '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
C6 C1 C2 120.0(7) . .
C6 C1 C7 122.9(7) . .
C2 C1 C7 117.1(8) . .
C3 C2 C1 121.1(8) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 118.7(8) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C3 123.2(8) . .
C5 C4 H4 118.4 . .
C3 C4 H4 118.4 . .
C4 C5 C6 119.8(8) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
O2 C6 C1 122.6(7) . .
O2 C6 C5 120.4(7) . .
C1 C6 C5 117.0(7) . .
O1 C7 C1 128.2(8) . .
O1 C7 H7 115.9 . .
C1 C7 H7 115.9 . .
O3 C8 C9 127.9(8) . .
O3 C8 H8 116.1 . .
C9 C8 H8 116.1 . .
C10 C9 C14 119.6(8) . .
C10 C9 C8 118.4(8) . .
C14 C9 C8 122.0(8) . .
C11 C10 C9 122.5(8) . .
C11 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C10 C11 C12 118.2(9) . .
C10 C11 H11 120.9 . .
C12 C11 H11 120.9 . .
C11 C12 C13 121.5(9) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C12 C13 C14 121.7(8) . .
C12 C13 H13 119.2 . .
C14 C13 H13 119.2 . .
O4 C14 C13 122.1(7) . .
O4 C14 C9 121.5(7) . .
C13 C14 C9 116.3(7) . .
O5 C15 C16 119.8(8) . .
O5 C15 C20 122.9(8) . .
C16 C15 C20 117.3(8) . .
C17 C16 C15 119.8(8) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C18 C17 C16 123.8(9) . .
C18 C17 H17 118.1 . .
C16 C17 H17 118.1 . .
C17 C18 C19 117.2(8) . .
C17 C18 H18 121.4 . .
C19 C18 H18 121.4 . .
C18 C19 C20 122.3(9) . .
C18 C19 H19 118.8 . .
C20 C19 H19 118.8 . .
C19 C20 C21 120.1(8) . .
C19 C20 C15 119.3(8) . .
C21 C20 C15 120.6(8) . .
O6 C21 C20 128.9(8) . .
O6 C21 H21 115.6 . .
C20 C21 H21 115.6 . .
C28 C22 C23 123.1(8) . .
C28 C22 C27 116.9(8) . .
C23 C22 C27 119.7(8) . .
O7 C23 C24 121.0(7) . .
O7 C23 C22 121.5(7) . .
C24 C23 C22 117.5(7) . .
C25 C24 C23 121.7(8) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C24 C25 C26 120.8(9) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C27 C26 C25 119.3(8) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C26 C27 C22 120.9(9) . .
C26 C27 H27 119.6 . .
C22 C27 H27 119.6 . .
O8 C28 C22 128.8(8) . .
O8 C28 H28 115.6 . .
C22 C28 H28 115.6 . .
O5 Er O4 121.9(2) . .
O5 Er O7 137.22(18) . .
O4 Er O7 73.46(17) . .
O5 Er O1 81.1(2) . .
O4 Er O1 132.99(18) . .
O7 Er O1 119.25(19) . .
O5 Er O8 75.3(2) . .
O4 Er O8 142.64(19) . .
O7 Er O8 73.04(18) . .
O1 Er O8 78.9(2) . .
O5 Er O2 151.26(19) . .
O4 Er O2 71.43(17) . .
O7 Er O2 68.66(17) . .
O1 Er O2 72.82(18) . .
O8 Er O2 110.40(19) . .
O5 Er O6 73.4(2) . .
O4 Er O6 73.43(18) . .
O7 Er O6 74.47(19) . .
O1 Er O6 151.32(19) . .
O8 Er O6 82.1(2) . .
O2 Er O6 134.60(18) . .
O5 Er O3 76.7(2) . .
O4 Er O3 72.00(18) . .
O7 Er O3 141.76(18) . .
O1 Er O3 75.5(2) . .
O8 Er O3 144.4(2) . .
O2 Er O3 85.11(18) . .
O6 Er O3 110.2(2) . .
O4 Mn O4 180.000(2) . 2_567
O4 Mn O7 80.30(17) . .
O4 Mn O7 99.70(18) 2_567 .
O4 Mn O7 99.70(18) . 2_567
O4 Mn O7 80.30(17) 2_567 2_567
O7 Mn O7 180.000(2) . 2_567
O4 Mn O2 77.23(18) . .
O4 Mn O2 102.77(18) 2_567 .
O7 Mn O2 73.99(18) . .
O7 Mn O2 106.01(18) 2_567 .
O4 Mn O2 102.77(18) . 2_567
O4 Mn O2 77.23(18) 2_567 2_567
O7 Mn O2 106.01(18) . 2_567
O7 Mn O2 73.99(18) 2_567 2_567
O2 Mn O2 180.000(1) . 2_567
O4 Mn Er 134.38(12) . 2_567
O4 Mn Er 45.62(13) 2_567 2_567
O7 Mn Er 134.00(12) . 2_567
O7 Mn Er 46.00(12) 2_567 2_567
O2 Mn Er 133.15(12) . 2_567
O2 Mn Er 46.85(12) 2_567 2_567
C7 O1 Er 132.3(5) . .
C6 O2 Mn 133.3(5) . .
C6 O2 Er 134.6(5) . .
Mn O2 Er 89.58(16) . .
C8 O3 Er 130.3(6) . .
C14 O4 Mn 135.1(4) . .
C14 O4 Er 131.3(4) . .
Mn O4 Er 92.97(17) . .
C15 O5 Er 133.8(5) . .
C21 O6 Er 130.8(6) . .
C23 O7 Mn 132.5(5) . .
C23 O7 Er 134.4(5) . .
Mn O7 Er 92.05(17) . .
C28 O8 Er 131.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.413(11) .
C1 C2 1.424(11) .
C1 C7 1.429(12) .
C2 C3 1.360(12) .
C2 H2 0.9300 .
C3 C4 1.371(12) .
C3 H3 0.9300 .
C4 C5 1.370(11) .
C4 H4 0.9300 .
C5 C6 1.427(10) .
C5 H5 0.9300 .
C6 O2 1.306(8) .
C7 O1 1.228(9) .
C7 H7 0.9300 .
C8 O3 1.227(10) .
C8 C9 1.435(11) .
C8 H8 0.9300 .
C9 C10 1.404(11) .
C9 C14 1.429(10) .
C10 C11 1.357(13) .
C10 H10 0.9300 .
C11 C12 1.372(13) .
C11 H11 0.9300 .
C12 C13 1.390(11) .
C12 H12 0.9300 .
C13 C14 1.391(11) .
C13 H13 0.9300 .
C14 O4 1.313(8) .
C15 O5 1.291(9) .
C15 C16 1.417(11) .
C15 C20 1.437(11) .
C16 C17 1.390(11) .
C16 H16 0.9300 .
C17 C18 1.367(12) .
C17 H17 0.9300 .
C18 C19 1.389(12) .
C18 H18 0.9300 .
C19 C20 1.409(11) .
C19 H19 0.9300 .
C20 C21 1.417(12) .
C21 O6 1.223(9) .
C21 H21 0.9300 .
C22 C28 1.412(12) .
C22 C23 1.420(11) .
C22 C27 1.426(11) .
C23 O7 1.314(8) .
C23 C24 1.399(11) .
C24 C25 1.379(11) .
C24 H24 0.9300 .
C25 C26 1.396(13) .
C25 H25 0.9300 .
C26 C27 1.365(13) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O8 1.220(10) .
C28 H28 0.9300 .
Er O5 2.242(5) .
Er O4 2.326(5) .
Er O7 2.339(5) .
Er O1 2.346(6) .
Er O8 2.349(6) .
Er O2 2.371(5) .
Er O6 2.371(6) .
Er O3 2.378(6) .
Mn O4 2.152(5) .
Mn O4 2.152(5) 2_567
Mn O7 2.174(5) .
Mn O7 2.174(5) 2_567
Mn O2 2.240(5) .
Mn O2 2.240(5) 2_567
Mn Er 3.2494(7) 2_567
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
C6 C1 C2 C3 -2.0(13) .
C7 C1 C2 C3 176.7(9) .
C1 C2 C3 C4 -1.2(14) .
C2 C3 C4 C5 1.6(15) .
C3 C4 C5 C6 1.3(14) .
C2 C1 C6 O2 -175.8(7) .
C7 C1 C6 O2 5.6(13) .
C2 C1 C6 C5 4.7(11) .
C7 C1 C6 C5 -174.0(8) .
C4 C5 C6 O2 176.1(7) .
C4 C5 C6 C1 -4.3(12) .
C6 C1 C7 O1 -1.5(15) .
C2 C1 C7 O1 179.8(9) .
O3 C8 C9 C10 171.1(8) .
O3 C8 C9 C14 -10.7(13) .
C14 C9 C10 C11 -0.3(12) .
C8 C9 C10 C11 177.9(8) .
C9 C10 C11 C12 -1.9(14) .
C10 C11 C12 C13 -0.1(15) .
C11 C12 C13 C14 4.4(14) .
C12 C13 C14 O4 177.4(7) .
C12 C13 C14 C9 -6.3(11) .
C10 C9 C14 O4 -179.4(7) .
C8 C9 C14 O4 2.4(11) .
C10 C9 C14 C13 4.3(10) .
C8 C9 C14 C13 -173.9(7) .
O5 C15 C16 C17 179.8(8) .
C20 C15 C16 C17 0.1(12) .
C15 C16 C17 C18 -3.4(14) .
C16 C17 C18 C19 3.4(14) .
C17 C18 C19 C20 -0.2(14) .
C18 C19 C20 C21 178.6(9) .
C18 C19 C20 C15 -3.0(13) .
O5 C15 C20 C19 -176.7(8) .
C16 C15 C20 C19 2.9(12) .
O5 C15 C20 C21 1.6(13) .
C16 C15 C20 C21 -178.7(8) .
C19 C20 C21 O6 -172.5(9) .
C15 C20 C21 O6 9.2(15) .
C28 C22 C23 O7 -8.4(13) .
C27 C22 C23 O7 178.5(8) .
C28 C22 C23 C24 170.6(8) .
C27 C22 C23 C24 -2.5(12) .
O7 C23 C24 C25 -179.2(8) .
C22 C23 C24 C25 1.8(12) .
C23 C24 C25 C26 1.1(14) .
C24 C25 C26 C27 -3.4(15) .
C25 C26 C27 C22 2.6(15) .
C28 C22 C27 C26 -173.2(9) .
C23 C22 C27 C26 0.3(14) .
C23 C22 C28 O8 7.4(16) .
C27 C22 C28 O8 -179.3(9) .
C1 C7 O1 Er -22.3(14) .
O5 Er O1 C7 -141.3(8) .
O4 Er O1 C7 -15.4(9) .
O7 Er O1 C7 78.9(8) .
O8 Er O1 C7 142.1(8) .
O2 Er O1 C7 26.5(8) .
O6 Er O1 C7 -168.5(7) .
O3 Er O1 C7 -62.8(8) .
C1 C6 O2 Mn 170.8(5) .
C5 C6 O2 Mn -9.6(11) .
C1 C6 O2 Er 14.2(11) .
C5 C6 O2 Er -166.2(5) .
O4 Mn O2 C6 -124.0(6) .
O4 Mn O2 C6 56.0(6) 2_567
O7 Mn O2 C6 152.6(7) .
O7 Mn O2 C6 -27.4(7) 2_567
O2 Mn O2 C6 79(100) 2_567
Er Mn O2 C6 16.4(7) 2_567
O4 Mn O2 Er 39.60(16) .
O4 Mn O2 Er -140.40(16) 2_567
O7 Mn O2 Er -43.81(16) .
O7 Mn O2 Er 136.19(16) 2_567
O2 Mn O2 Er -117(100) 2_567
Er Mn O2 Er 180.000(1) 2_567
O5 Er O2 C6 2.7(9) .
O4 Er O2 C6 125.8(7) .
O7 Er O2 C6 -155.2(7) .
O1 Er O2 C6 -23.1(6) .
O8 Er O2 C6 -93.9(7) .
O6 Er O2 C6 166.9(6) .
O3 Er O2 C6 53.2(7) .
O5 Er O2 Mn -160.5(3) .
O4 Er O2 Mn -37.37(16) .
O7 Er O2 Mn 41.61(16) .
O1 Er O2 Mn 173.7(2) .
O8 Er O2 Mn 103.0(2) .
O6 Er O2 Mn 3.7(3) .
O3 Er O2 Mn -110.0(2) .
C9 C8 O3 Er -17.0(13) .
O5 Er O3 C8 -98.4(7) .
O4 Er O3 C8 32.0(7) .
O7 Er O3 C8 58.3(8) .
O1 Er O3 C8 177.5(7) .
O8 Er O3 C8 -137.2(7) .
O2 Er O3 C8 104.0(7) .
O6 Er O3 C8 -32.0(7) .
C13 C14 O4 Mn 42.8(10) .
C9 C14 O4 Mn -133.3(6) .
C13 C14 O4 Er -149.4(6) .
C9 C14 O4 Er 34.5(9) .
O4 Mn O4 C14 103(100) 2_567
O7 Mn O4 C14 -154.1(6) .
O7 Mn O4 C14 25.9(6) 2_567
O2 Mn O4 C14 130.3(6) .
O2 Mn O4 C14 -49.7(6) 2_567
Er Mn O4 C14 -9.2(7) 2_567
O4 Mn O4 Er -68(100) 2_567
O7 Mn O4 Er 35.03(17) .
O7 Mn O4 Er -144.97(17) 2_567
O2 Mn O4 Er -40.59(16) .
O2 Mn O4 Er 139.41(16) 2_567
Er Mn O4 Er 180.0 2_567
O5 Er O4 C14 19.5(6) .
O7 Er O4 C14 155.3(6) .
O1 Er O4 C14 -89.9(6) .
O8 Er O4 C14 128.3(6) .
O2 Er O4 C14 -132.2(6) .
O6 Er O4 C14 77.0(6) .
O3 Er O4 C14 -41.3(6) .
O5 Er O4 Mn -169.08(17) .
O7 Er O4 Mn -33.27(17) .
O1 Er O4 Mn 81.6(3) .
O8 Er O4 Mn -60.3(3) .
O2 Er O4 Mn 39.23(16) .
O6 Er O4 Mn -111.6(2) .
O3 Er O4 Mn 130.1(2) .
C16 C15 O5 Er 147.4(6) .
C20 C15 O5 Er -33.0(12) .
O4 Er O5 C15 92.7(8) .
O7 Er O5 C15 -7.7(9) .
O1 Er O5 C15 -131.7(8) .
O8 Er O5 C15 -50.9(7) .
O2 Er O5 C15 -156.6(7) .
O6 Er O5 C15 35.1(7) .
O3 Er O5 C15 151.2(8) .
C20 C21 O6 Er 8.7(14) .
O5 Er O6 C21 -22.4(7) .
O4 Er O6 C21 -154.0(8) .
O7 Er O6 C21 129.0(8) .
O1 Er O6 C21 5.7(10) .
O8 Er O6 C21 54.5(8) .
O2 Er O6 C21 165.5(7) .
O3 Er O6 C21 -90.9(8) .
C24 C23 O7 Mn -1.3(11) .
C22 C23 O7 Mn 177.7(5) .
C24 C23 O7 Er 164.2(5) .
C22 C23 O7 Er -16.9(11) .
O4 Mn O7 C23 134.9(7) .
O4 Mn O7 C23 -45.1(7) 2_567
O7 Mn O7 C23 -66(100) 2_567
O2 Mn O7 C23 -145.7(7) .
O2 Mn O7 C23 34.3(7) 2_567
Er Mn O7 C23 -10.4(7) 2_567
O4 Mn O7 Er -34.78(17) .
O4 Mn O7 Er 145.22(17) 2_567
O7 Mn O7 Er 124(100) 2_567
O2 Mn O7 Er 44.60(17) .
O2 Mn O7 Er -135.40(17) 2_567
Er Mn O7 Er 180.000(2) 2_567
O5 Er O7 C23 -17.0(8) .
O4 Er O7 C23 -136.4(7) .
O1 Er O7 C23 93.1(7) .
O8 Er O7 C23 26.8(7) .
O2 Er O7 C23 147.5(7) .
O6 Er O7 C23 -59.5(7) .
O3 Er O7 C23 -162.6(6) .
O5 Er O7 Mn 152.3(2) .
O4 Er O7 Mn 32.88(17) .
O1 Er O7 Mn -97.6(2) .
O8 Er O7 Mn -163.9(2) .
O2 Er O7 Mn -43.20(17) .
O6 Er O7 Mn 109.8(2) .
O3 Er O7 Mn 6.7(4) .
C22 C28 O8 Er 18.4(15) .
O5 Er O8 C28 124.1(8) .
O4 Er O8 C28 0.3(10) .
O7 Er O8 C28 -26.8(8) .
O1 Er O8 C28 -152.3(8) .
O2 Er O8 C28 -85.5(8) .
O6 Er O8 C28 49.3(8) .
O3 Er O8 C28 163.2(7) .
