# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mfy130116_0m
_database_code_depnum_ccdc_archive 'CCDC 1019625'
_audit_update_record             
;
2014-08-16 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Gd Mn0.50 O8'
_chemical_formula_weight         669.16

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.057(4)
_cell_length_b                   11.090(4)
_cell_length_c                   12.102(4)
_cell_angle_alpha                95.619(6)
_cell_angle_beta                 113.535(5)
_cell_angle_gamma                93.643(6)
_cell_volume                     1223.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2093
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.77

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             657
_exptl_absorpt_coefficient_mu    3.008
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_T_max  0.6781
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6313
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.10
_reflns_number_total             4316
_reflns_number_gt                3210
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4316
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.137
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mfy130122_0m
_database_code_depnum_ccdc_archive 'CCDC 1019626'
_audit_update_record             
;
2014-08-16 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Mn0.50 O8 Tb'
_chemical_formula_weight         670.84

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'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0559(16)
_cell_length_b                   11.0995(18)
_cell_length_c                   12.0981(19)
_cell_angle_alpha                95.703(3)
_cell_angle_beta                 113.502(2)
_cell_angle_gamma                93.670(3)
_cell_volume                     1224.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3730
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             659
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5682
_exptl_absorpt_correction_T_max  0.7846
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6847
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         26.14
_reflns_number_total             4801
_reflns_number_gt                4042
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0281P)²+0.3985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4801
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6124(5) 0.2367(4) 0.5363(4) 0.0357(10) Uani 1 1 d . . .
C2 C 0.6626(5) 0.2644(5) 0.6632(4) 0.0453(12) Uani 1 1 d . . .
H2 H 0.6495 0.3398 0.6960 0.054 Uiso 1 1 calc R . .
C3 C 0.7300(6) 0.1837(5) 0.7393(5) 0.0581(14) Uani 1 1 d . . .
H3 H 0.7619 0.2047 0.8229 0.070 Uiso 1 1 calc R . .
C4 C 0.7519(6) 0.0695(6) 0.6934(5) 0.0674(17) Uani 1 1 d . . .
H4 H 0.8010 0.0159 0.7460 0.081 Uiso 1 1 calc R . .
C5 C 0.7009(6) 0.0382(5) 0.5718(5) 0.0651(16) Uani 1 1 d . . .
H5 H 0.7124 -0.0388 0.5412 0.078 Uiso 1 1 calc R . .
C6 C 0.6304(5) 0.1197(4) 0.4895(4) 0.0445(12) Uani 1 1 d . . .
C7 C 0.5675(6) 0.0737(5) 0.3625(5) 0.0570(14) Uani 1 1 d . . .
H7 H 0.5784 -0.0070 0.3421 0.068 Uiso 1 1 calc R . .
C8 C 0.6643(5) 0.1913(4) 0.1109(4) 0.0422(11) Uani 1 1 d . . .
C9 C 0.6414(6) 0.1082(5) 0.0073(4) 0.0514(13) Uani 1 1 d . . .
H9 H 0.5528 0.1016 -0.0602 0.062 Uiso 1 1 calc R . .
C10 C 0.7459(7) 0.0374(5) 0.0035(5) 0.0604(15) Uani 1 1 d . . .
H10 H 0.7257 -0.0185 -0.0653 0.073 Uiso 1 1 calc R . .
C11 C 0.8802(6) 0.0468(5) 0.0990(5) 0.0598(15) Uani 1 1 d . . .
H11 H 0.9507 -0.0011 0.0939 0.072 Uiso 1 1 calc R . .
C12 C 0.9101(6) 0.1269(5) 0.2015(5) 0.0586(15) Uani 1 1 d . . .
H12 H 1.0018 0.1347 0.2655 0.070 Uiso 1 1 calc R . .
C13 C 0.8021(5) 0.1984(4) 0.2111(4) 0.0433(11) Uani 1 1 d . . .
C14 C 0.8376(6) 0.2774(5) 0.3211(4) 0.0504(13) Uani 1 1 d . . .
H14 H 0.9344 0.2852 0.3771 0.061 Uiso 1 1 calc R . .
C15 C 0.6548(5) 0.6278(4) 0.3478(4) 0.0339(10) Uani 1 1 d . . .
C16 C 0.7618(5) 0.7088(4) 0.4424(4) 0.0450(12) Uani 1 1 d . . .
H16 H 0.7847 0.6970 0.5227 0.054 Uiso 1 1 calc R . .
C17 C 0.8333(6) 0.8056(5) 0.4181(5) 0.0583(14) Uani 1 1 d . . .
H17 H 0.9057 0.8565 0.4826 0.070 Uiso 1 1 calc R . .
C18 C 0.8012(7) 0.8296(5) 0.3013(6) 0.0646(16) Uani 1 1 d . . .
H18 H 0.8522 0.8947 0.2868 0.078 Uiso 1 1 calc R . .
C19 C 0.6929(6) 0.7561(5) 0.2075(5) 0.0562(14) Uani 1 1 d . . .
H19 H 0.6673 0.7734 0.1284 0.067 Uiso 1 1 calc R . .
C20 C 0.6195(5) 0.6546(4) 0.2278(4) 0.0407(11) Uani 1 1 d . . .
C21 C 0.5038(6) 0.5853(5) 0.1238(4) 0.0488(13) Uani 1 1 d . . .
H21 H 0.4761 0.6182 0.0512 0.059 Uiso 1 1 calc R . .
C22 C 0.1821(5) 0.4353(4) 0.2691(4) 0.0371(10) Uani 1 1 d . . .
C23 C 0.1170(5) 0.5087(4) 0.3308(4) 0.0417(11) Uani 1 1 d . . .
H23 H 0.1699 0.5398 0.4123 0.050 Uiso 1 1 calc R . .
C24 C -0.0222(5) 0.5346(5) 0.2724(5) 0.0526(13) Uani 1 1 d . . .
H24 H -0.0622 0.5833 0.3155 0.063 Uiso 1 1 calc R . .
C25 C -0.1070(6) 0.4912(5) 0.1508(5) 0.0572(14) Uani 1 1 d . . .
H25 H -0.2000 0.5142 0.1114 0.069 Uiso 1 1 calc R . .
C26 C -0.0502(5) 0.4143(5) 0.0912(5) 0.0519(13) Uani 1 1 d . . .
H26 H -0.1079 0.3803 0.0113 0.062 Uiso 1 1 calc R . .
C27 C 0.0941(5) 0.3844(4) 0.1472(4) 0.0410(11) Uani 1 1 d . . .
C28 C 0.1416(5) 0.3002(5) 0.0777(4) 0.0514(13) Uani 1 1 d . . .
H28 H 0.0739 0.2715 -0.0009 0.062 Uiso 1 1 calc R . .
Mn Mn 0.5000 0.5000 0.5000 0.0322(2) Uani 1 2 d S . .
O1 O 0.5527(3) 0.3173(3) 0.4649(2) 0.0375(7) Uani 1 1 d . . .
O2 O 0.5012(4) 0.1284(3) 0.2778(3) 0.0527(9) Uani 1 1 d . . .
O3 O 0.5641(3) 0.2587(3) 0.1124(3) 0.0469(9) Uani 1 1 d . . .
O4 O 0.7555(3) 0.3364(3) 0.3507(3) 0.0494(9) Uani 1 1 d . . .
O5 O 0.5918(3) 0.5319(3) 0.3702(2) 0.0343(7) Uani 1 1 d . . .
O6 O 0.4370(4) 0.4871(3) 0.1200(3) 0.0501(9) Uani 1 1 d . . .
O7 O 0.3193(3) 0.4164(3) 0.3233(2) 0.0386(7) Uani 1 1 d . . .
O8 O 0.2597(4) 0.2609(3) 0.1083(3) 0.0575(10) Uani 1 1 d . . .
Tb Tb 0.49609(2) 0.33753(2) 0.258203(18) 0.03521(8) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.310(5) . ?
C1 C2 1.405(6) . ?
C1 C6 1.416(6) . ?
C2 C3 1.362(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.350(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.418(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.432(7) . ?
C7 O2 1.222(6) . ?
C7 H7 0.9300 . ?
C8 O3 1.297(5) . ?
C8 C9 1.410(6) . ?
C8 C13 1.422(6) . ?
C9 C10 1.365(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.419(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.421(6) . ?
C14 O4 1.224(5) . ?
C14 H14 0.9300 . ?
C15 O5 1.309(5) . ?
C15 C16 1.403(6) . ?
C15 C20 1.417(6) . ?
C16 C17 1.375(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.403(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.434(7) . ?
C21 O6 1.229(6) . ?
C21 H21 0.9300 . ?
C22 O7 1.311(5) . ?
C22 C23 1.410(6) . ?
C22 C27 1.417(6) . ?
C23 C24 1.358(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.359(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.413(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.425(6) . ?
C28 O8 1.218(5) . ?
C28 H28 0.9300 . ?
Mn O5 2.161(3) 2_666 ?
Mn O5 2.161(3) . ?
Mn O1 2.172(3) . ?
Mn O1 2.172(3) 2_666 ?
Mn O7 2.242(3) . ?
Mn O7 2.242(3) 2_666 ?
Mn Tb 3.2652(5) 2_666 ?
O1 Tb 2.370(3) . ?
O2 Tb 2.358(3) . ?
O3 Tb 2.253(3) . ?
O4 Tb 2.395(3) . ?
O5 Tb 2.352(3) . ?
O6 Tb 2.406(3) . ?
O7 Tb 2.393(3) . ?
O8 Tb 2.379(3) . ?

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
_geom_angle_publ_flag
O1 C1 C2 120.7(4) . . ?
O1 C1 C6 121.7(4) . . ?
C2 C1 C6 117.6(4) . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 123.3(4) . . ?
C5 C6 C7 117.3(5) . . ?
O2 C7 C6 127.4(5) . . ?
O2 C7 H7 116.3 . . ?
C6 C7 H7 116.3 . . ?
O3 C8 C9 120.7(4) . . ?
O3 C8 C13 122.5(4) . . ?
C9 C8 C13 116.8(4) . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.5(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 118.1(5) . . ?
C12 C13 C8 119.8(4) . . ?
C14 C13 C8 122.1(4) . . ?
O4 C14 C13 127.4(5) . . ?
O4 C14 H14 116.3 . . ?
C13 C14 H14 116.3 . . ?
O5 C15 C16 121.1(4) . . ?
O5 C15 C20 122.1(4) . . ?
C16 C15 C20 116.8(4) . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 122.1(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 118.5(5) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 121.2(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 120.4(5) . . ?
C19 C20 C21 117.1(5) . . ?
C15 C20 C21 122.4(5) . . ?
O6 C21 C20 127.2(5) . . ?
O6 C21 H21 116.4 . . ?
C20 C21 H21 116.4 . . ?
O7 C22 C23 120.6(4) . . ?
O7 C22 C27 121.9(4) . . ?
C23 C22 C27 117.4(4) . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 122.5(5) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C26 C25 C24 118.0(5) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 119.3(4) . . ?
C26 C27 C28 117.3(4) . . ?
C22 C27 C28 123.3(4) . . ?
O8 C28 C27 128.2(5) . . ?
O8 C28 H28 115.9 . . ?
C27 C28 H28 115.9 . . ?
O5 Mn O5 180.0 2_666 . ?
O5 Mn O1 98.99(11) 2_666 . ?
O5 Mn O1 81.01(11) . . ?
O5 Mn O1 81.01(11) 2_666 2_666 ?
O5 Mn O1 98.99(11) . 2_666 ?
O1 Mn O1 180.000(1) . 2_666 ?
O5 Mn O7 102.24(11) 2_666 . ?
O5 Mn O7 77.76(11) . . ?
O1 Mn O7 74.58(10) . . ?
O1 Mn O7 105.42(10) 2_666 . ?
O5 Mn O7 77.76(11) 2_666 2_666 ?
O5 Mn O7 102.24(11) . 2_666 ?
O1 Mn O7 105.42(10) . 2_666 ?
O1 Mn O7 74.58(10) 2_666 2_666 ?
O7 Mn O7 180.0 . 2_666 ?
O5 Mn Tb 46.01(8) 2_666 2_666 ?
O5 Mn Tb 133.99(8) . 2_666 ?
O1 Mn Tb 133.49(7) . 2_666 ?
O1 Mn Tb 46.51(7) 2_666 2_666 ?
O7 Mn Tb 132.87(7) . 2_666 ?
O7 Mn Tb 47.13(7) 2_666 2_666 ?
C1 O1 Mn 132.7(3) . . ?
C1 O1 Tb 134.9(3) . . ?
Mn O1 Tb 91.81(10) . . ?
C7 O2 Tb 132.7(3) . . ?
C8 O3 Tb 134.4(3) . . ?
C14 O4 Tb 131.7(3) . . ?
C15 O5 Mn 134.5(3) . . ?
C15 O5 Tb 132.0(2) . . ?
Mn O5 Tb 92.59(11) . . ?
C21 O6 Tb 130.8(3) . . ?
C22 O7 Mn 132.6(3) . . ?
C22 O7 Tb 135.3(3) . . ?
Mn O7 Tb 89.52(10) . . ?
C28 O8 Tb 132.6(3) . . ?
O3 Tb O5 122.61(11) . . ?
O3 Tb O2 75.42(12) . . ?
O5 Tb O2 141.81(11) . . ?
O3 Tb O1 136.70(10) . . ?
O5 Tb O1 73.18(10) . . ?
O2 Tb O1 72.24(10) . . ?
O3 Tb O8 82.08(11) . . ?
O5 Tb O8 131.61(10) . . ?
O2 Tb O8 80.42(12) . . ?
O1 Tb O8 119.18(12) . . ?
O3 Tb O7 151.80(11) . . ?
O5 Tb O7 71.27(10) . . ?
O2 Tb O7 109.59(11) . . ?
O1 Tb O7 68.32(10) . . ?
O8 Tb O7 71.83(10) . . ?
O3 Tb O4 72.85(11) . . ?
O5 Tb O4 73.89(10) . . ?
O2 Tb O4 81.79(12) . . ?
O1 Tb O4 74.70(11) . . ?
O8 Tb O4 152.20(11) . . ?
O7 Tb O4 134.79(10) . . ?
O3 Tb O6 77.57(11) . . ?
O5 Tb O6 71.19(10) . . ?
O2 Tb O6 146.08(11) . . ?
O1 Tb O6 141.07(10) . . ?
O8 Tb O6 75.88(13) . . ?
O7 Tb O6 85.68(11) . . ?
O4 Tb O6 109.28(12) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -177.4(5) . . . . ?
C6 C1 C2 C3 1.9(7) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
C3 C4 C5 C6 2.3(10) . . . . ?
O1 C1 C6 C5 177.5(5) . . . . ?
C2 C1 C6 C5 -1.8(7) . . . . ?
O1 C1 C6 C7 -9.2(8) . . . . ?
C2 C1 C6 C7 171.5(5) . . . . ?
C4 C5 C6 C1 -0.3(9) . . . . ?
C4 C5 C6 C7 -174.0(6) . . . . ?
C1 C6 C7 O2 5.8(9) . . . . ?
C5 C6 C7 O2 179.2(6) . . . . ?
O3 C8 C9 C10 179.3(5) . . . . ?
C13 C8 C9 C10 0.5(8) . . . . ?
C8 C9 C10 C11 -2.3(9) . . . . ?
C9 C10 C11 C12 1.3(9) . . . . ?
C10 C11 C12 C13 1.5(9) . . . . ?
C11 C12 C13 C14 178.1(5) . . . . ?
C11 C12 C13 C8 -3.3(8) . . . . ?
O3 C8 C13 C12 -176.6(5) . . . . ?
C9 C8 C13 C12 2.2(7) . . . . ?
O3 C8 C13 C14 2.0(8) . . . . ?
C9 C8 C13 C14 -179.2(5) . . . . ?
C12 C13 C14 O4 -172.3(5) . . . . ?
C8 C13 C14 O4 9.2(9) . . . . ?
O5 C15 C16 C17 176.4(4) . . . . ?
C20 C15 C16 C17 -3.3(6) . . . . ?
C15 C16 C17 C18 1.9(8) . . . . ?
C16 C17 C18 C19 1.3(8) . . . . ?
C17 C18 C19 C20 -2.8(8) . . . . ?
C18 C19 C20 C15 1.2(7) . . . . ?
C18 C19 C20 C21 177.8(5) . . . . ?
O5 C15 C20 C19 -177.9(4) . . . . ?
C16 C15 C20 C19 1.8(6) . . . . ?
O5 C15 C20 C21 5.7(6) . . . . ?
C16 C15 C20 C21 -174.6(4) . . . . ?
C19 C20 C21 O6 171.7(5) . . . . ?
C15 C20 C21 O6 -11.8(7) . . . . ?
O7 C22 C23 C24 175.8(4) . . . . ?
C27 C22 C23 C24 -3.6(7) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C23 C24 C25 C26 3.9(9) . . . . ?
C24 C25 C26 C27 -4.1(9) . . . . ?
C25 C26 C27 C22 0.4(8) . . . . ?
C25 C26 C27 C28 178.3(5) . . . . ?
O7 C22 C27 C26 -176.0(4) . . . . ?
C23 C22 C27 C26 3.4(7) . . . . ?
O7 C22 C27 C28 6.3(8) . . . . ?
C23 C22 C27 C28 -174.3(5) . . . . ?
C26 C27 C28 O8 -179.0(5) . . . . ?
C22 C27 C28 O8 -1.3(9) . . . . ?
C2 C1 O1 Mn -3.2(6) . . . . ?
C6 C1 O1 Mn 177.5(3) . . . . ?
C2 C1 O1 Tb 164.9(3) . . . . ?
C6 C1 O1 Tb -14.5(7) . . . . ?
O5 Mn O1 C1 -43.4(4) 2_666 . . . ?
O5 Mn O1 C1 136.6(4) . . . . ?
O1 Mn O1 C1 -160(100) 2_666 . . . ?
O7 Mn O1 C1 -143.7(4) . . . . ?
O7 Mn O1 C1 36.3(4) 2_666 . . . ?
Tb Mn O1 C1 -8.4(4) 2_666 . . . ?
O5 Mn O1 Tb 144.99(10) 2_666 . . . ?
O5 Mn O1 Tb -35.01(10) . . . . ?
O1 Mn O1 Tb 29(100) 2_666 . . . ?
O7 Mn O1 Tb 44.68(10) . . . . ?
O7 Mn O1 Tb -135.32(10) 2_666 . . . ?
Tb Mn O1 Tb 180.0 2_666 . . . ?
C6 C7 O2 Tb 21.4(9) . . . . ?
C9 C8 O3 Tb 148.4(4) . . . . ?
C13 C8 O3 Tb -32.8(7) . . . . ?
C13 C14 O4 Tb 7.7(9) . . . . ?
C16 C15 O5 Mn 45.0(6) . . . . ?
C20 C15 O5 Mn -135.3(3) . . . . ?
C16 C15 O5 Tb -148.9(3) . . . . ?
C20 C15 O5 Tb 30.8(6) . . . . ?
O5 Mn O5 C15 22(100) 2_666 . . . ?
O1 Mn O5 C15 -154.9(4) . . . . ?
O1 Mn O5 C15 25.1(4) 2_666 . . . ?
O7 Mn O5 C15 129.0(4) . . . . ?
O7 Mn O5 C15 -51.0(4) 2_666 . . . ?
Tb Mn O5 C15 -10.3(4) 2_666 . . . ?
O5 Mn O5 Tb -148(100) 2_666 . . . ?
O1 Mn O5 Tb 35.35(10) . . . . ?
O1 Mn O5 Tb -144.65(10) 2_666 . . . ?
O7 Mn O5 Tb -40.69(10) . . . . ?
O7 Mn O5 Tb 139.31(10) 2_666 . . . ?
Tb Mn O5 Tb 180.0 2_666 . . . ?
C20 C21 O6 Tb -17.6(7) . . . . ?
C23 C22 O7 Mn -9.8(7) . . . . ?
C27 C22 O7 Mn 169.5(3) . . . . ?
C23 C22 O7 Tb -165.7(3) . . . . ?
C27 C22 O7 Tb 13.6(7) . . . . ?
O5 Mn O7 C22 56.5(4) 2_666 . . . ?
O5 Mn O7 C22 -123.5(4) . . . . ?
O1 Mn O7 C22 152.6(4) . . . . ?
O1 Mn O7 C22 -27.4(4) 2_666 . . . ?
O7 Mn O7 C22 -142(100) 2_666 . . . ?
Tb Mn O7 C22 16.7(4) 2_666 . . . ?
O5 Mn O7 Tb -140.20(10) 2_666 . . . ?
O5 Mn O7 Tb 39.80(10) . . . . ?
O1 Mn O7 Tb -44.11(10) . . . . ?
O1 Mn O7 Tb 135.89(10) 2_666 . . . ?
O7 Mn O7 Tb 22(100) 2_666 . . . ?
Tb Mn O7 Tb 180.0 2_666 . . . ?
C27 C28 O8 Tb -23.6(9) . . . . ?
C8 O3 Tb O5 91.4(5) . . . . ?
C8 O3 Tb O2 -51.5(4) . . . . ?
C8 O3 Tb O1 -8.9(5) . . . . ?
C8 O3 Tb O8 -133.6(5) . . . . ?
C8 O3 Tb O7 -155.9(4) . . . . ?
C8 O3 Tb O4 34.2(4) . . . . ?
C8 O3 Tb O6 149.2(5) . . . . ?
C15 O5 Tb O3 21.5(4) . . . . ?
Mn O5 Tb O3 -168.34(10) . . . . ?
C15 O5 Tb O2 130.8(3) . . . . ?
Mn O5 Tb O2 -59.1(2) . . . . ?
C15 O5 Tb O1 156.7(4) . . . . ?
Mn O5 Tb O1 -33.17(10) . . . . ?
C15 O5 Tb O8 -88.9(4) . . . . ?
Mn O5 Tb O8 81.21(16) . . . . ?
C15 O5 Tb O7 -131.1(4) . . . . ?
Mn O5 Tb O7 39.07(10) . . . . ?
C15 O5 Tb O4 78.2(3) . . . . ?
Mn O5 Tb O4 -111.65(12) . . . . ?
C15 O5 Tb O6 -39.3(3) . . . . ?
Mn O5 Tb O6 130.87(13) . . . . ?
C7 O2 Tb O3 122.6(5) . . . . ?
C7 O2 Tb O5 -2.2(6) . . . . ?
C7 O2 Tb O1 -28.2(5) . . . . ?
C7 O2 Tb O8 -153.2(5) . . . . ?
C7 O2 Tb O7 -86.5(5) . . . . ?
C7 O2 Tb O4 48.3(5) . . . . ?
C7 O2 Tb O6 160.8(4) . . . . ?
C1 O1 Tb O3 -18.3(5) . . . . ?
Mn O1 Tb O3 152.97(14) . . . . ?
C1 O1 Tb O5 -138.3(4) . . . . ?
Mn O1 Tb O5 32.96(10) . . . . ?
C1 O1 Tb O2 25.2(4) . . . . ?
Mn O1 Tb O2 -163.51(14) . . . . ?
C1 O1 Tb O8 93.0(4) . . . . ?
Mn O1 Tb O8 -95.78(13) . . . . ?
C1 O1 Tb O7 145.7(4) . . . . ?
Mn O1 Tb O7 -43.10(10) . . . . ?
C1 O1 Tb O4 -60.9(4) . . . . ?
Mn O1 Tb O4 110.38(13) . . . . ?
C1 O1 Tb O6 -162.8(4) . . . . ?
Mn O1 Tb O6 8.5(2) . . . . ?
C28 O8 Tb O3 -141.8(5) . . . . ?
C28 O8 Tb O5 -14.6(6) . . . . ?
C28 O8 Tb O2 141.7(5) . . . . ?
C28 O8 Tb O1 78.4(5) . . . . ?
C28 O8 Tb O7 27.3(5) . . . . ?
C28 O8 Tb O4 -167.3(4) . . . . ?
C28 O8 Tb O6 -62.7(5) . . . . ?
C22 O7 Tb O3 0.2(5) . . . . ?
Mn O7 Tb O3 -162.3(2) . . . . ?
C22 O7 Tb O5 125.1(4) . . . . ?
Mn O7 Tb O5 -37.38(9) . . . . ?
C22 O7 Tb O2 -95.4(4) . . . . ?
Mn O7 Tb O2 102.11(12) . . . . ?
C22 O7 Tb O1 -156.1(4) . . . . ?
Mn O7 Tb O1 41.44(10) . . . . ?
C22 O7 Tb O8 -23.0(4) . . . . ?
Mn O7 Tb O8 174.49(14) . . . . ?
C22 O7 Tb O4 166.6(4) . . . . ?
Mn O7 Tb O4 4.1(2) . . . . ?
C22 O7 Tb O6 53.5(4) . . . . ?
Mn O7 Tb O6 -108.97(12) . . . . ?
C14 O4 Tb O3 -21.1(5) . . . . ?
C14 O4 Tb O5 -153.7(5) . . . . ?
C14 O4 Tb O2 56.1(5) . . . . ?
C14 O4 Tb O1 129.8(5) . . . . ?
C14 O4 Tb O8 5.4(6) . . . . ?
C14 O4 Tb O7 165.6(4) . . . . ?
C14 O4 Tb O6 -90.8(5) . . . . ?
C21 O6 Tb O3 -99.0(4) . . . . ?
C21 O6 Tb O5 32.1(4) . . . . ?
C21 O6 Tb O2 -136.8(4) . . . . ?
C21 O6 Tb O1 56.9(5) . . . . ?
C21 O6 Tb O8 176.2(4) . . . . ?
C21 O6 Tb O7 103.8(4) . . . . ?
C21 O6 Tb O4 -32.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.14
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.101
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mfy121213_0m
_database_code_depnum_ccdc_archive 'CCDC 1019627'
_audit_update_record             
;
2014-08-16 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Dy Mn0.50 O8'
_chemical_formula_weight         674.41

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'
Dy Dy -0.1892 4.4098 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0369(11)
_cell_length_b                   11.0999(12)
_cell_length_c                   12.0690(13)
_cell_angle_alpha                95.808(2)
_cell_angle_beta                 113.305(2)
_cell_angle_gamma                93.734(2)
_cell_volume                     1220.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2817
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             661
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_T_max  0.7748
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6201
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4244
_reflns_number_gt                3436
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4244
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9051(6) 0.1163(5) 0.8529(5) 0.0378(14) Uani 1 1 d . . .
C2 C 1.0484(7) 0.0866(6) 0.9094(6) 0.0534(18) Uani 1 1 d . . .
H2 H 1.1050 0.1197 0.9898 0.064 Uiso 1 1 calc R . .
C3 C 1.1057(7) 0.0115(6) 0.8500(7) 0.0544(18) Uani 1 1 d . . .
H3 H 1.1996 -0.0095 0.8895 0.065 Uiso 1 1 calc R . .
C4 C 1.0219(7) -0.0346(6) 0.7279(6) 0.0496(17) Uani 1 1 d . . .
H4 H 1.0618 -0.0846 0.6854 0.060 Uiso 1 1 calc R . .
C5 C 0.8819(7) -0.0074(5) 0.6698(6) 0.0414(15) Uani 1 1 d . . .
H5 H 0.8292 -0.0380 0.5880 0.050 Uiso 1 1 calc R . .
C6 C 0.8161(7) 0.0661(5) 0.7315(5) 0.0369(14) Uani 1 1 d . . .
C7 C 0.8586(8) 0.2022(6) 0.9226(6) 0.0513(17) Uani 1 1 d . . .
H7 H 0.9268 0.2324 1.0007 0.062 Uiso 1 1 calc R . .
C8 C 0.3348(7) 0.3082(6) 0.8892(6) 0.0413(16) Uani 1 1 d . . .
C9 C 0.3599(8) 0.3896(6) 0.9929(6) 0.0517(18) Uani 1 1 d . . .
H9 H 0.4481 0.3956 1.0607 0.062 Uiso 1 1 calc R . .
C10 C 0.2529(9) 0.4613(6) 0.9946(6) 0.0559(19) Uani 1 1 d . . .
H10 H 0.2734 0.5184 1.0629 0.067 Uiso 1 1 calc R . .
C11 C 0.1181(8) 0.4522(6) 0.9005(6) 0.0556(19) Uani 1 1 d . . .
H11 H 0.0470 0.4989 0.9066 0.067 Uiso 1 1 calc R . .
C12 C 0.0899(8) 0.3728(6) 0.7966(6) 0.0546(18) Uani 1 1 d . . .
H12 H -0.0009 0.3659 0.7316 0.066 Uiso 1 1 calc R . .
C13 C 0.1993(7) 0.3011(6) 0.7883(6) 0.0417(15) Uani 1 1 d . . .
C14 C 0.1632(8) 0.2222(6) 0.6781(6) 0.0524(18) Uani 1 1 d . . .
H14 H 0.0665 0.2147 0.6220 0.063 Uiso 1 1 calc R . .
C15 C 0.3429(6) -0.1277(5) 0.6519(5) 0.0339(14) Uani 1 1 d . . .
C16 C 0.2391(7) -0.2088(6) 0.5583(6) 0.0460(16) Uani 1 1 d . . .
H16 H 0.2182 -0.1977 0.4780 0.055 Uiso 1 1 calc R . .
C17 C 0.1660(8) -0.3059(6) 0.5820(7) 0.061(2) Uani 1 1 d . . .
H17 H 0.0930 -0.3566 0.5176 0.073 Uiso 1 1 calc R . .
C18 C 0.2001(9) -0.3288(7) 0.7003(8) 0.064(2) Uani 1 1 d . . .
H18 H 0.1498 -0.3940 0.7153 0.077 Uiso 1 1 calc R . .
C19 C 0.3066(8) -0.2559(6) 0.7933(7) 0.0544(19) Uani 1 1 d . . .
H19 H 0.3317 -0.2732 0.8724 0.065 Uiso 1 1 calc R . .
C20 C 0.3814(7) -0.1533(6) 0.7731(6) 0.0415(15) Uani 1 1 d . . .
C21 C 0.4962(8) -0.0838(7) 0.8755(6) 0.0490(18) Uani 1 1 d . . .
H21 H 0.5244 -0.1168 0.9481 0.059 Uiso 1 1 calc R . .
C22 C 0.3876(6) 0.2627(5) 0.4661(6) 0.0390(15) Uani 1 1 d . . .
C23 C 0.3382(7) 0.2360(6) 0.3375(6) 0.0444(16) Uani 1 1 d . . .
H23 H 0.3533 0.1617 0.3040 0.053 Uiso 1 1 calc R . .
C24 C 0.2692(7) 0.3166(6) 0.2621(6) 0.0535(18) Uani 1 1 d . . .
H24 H 0.2352 0.2949 0.1783 0.064 Uiso 1 1 calc R . .
C25 C 0.2485(9) 0.4307(7) 0.3078(8) 0.070(2) Uani 1 1 d . . .
H25 H 0.2000 0.4844 0.2552 0.084 Uiso 1 1 calc R . .
C26 C 0.3000(8) 0.4624(7) 0.4296(7) 0.065(2) Uani 1 1 d . . .
H26 H 0.2887 0.5395 0.4606 0.079 Uiso 1 1 calc R . .
C27 C 0.3711(8) 0.3804(6) 0.5116(6) 0.0473(17) Uani 1 1 d . . .
C28 C 0.4343(8) 0.4256(6) 0.6393(7) 0.0564(19) Uani 1 1 d . . .
H28 H 0.4233 0.5061 0.6604 0.068 Uiso 1 1 calc R . .
Dy1 Dy 0.50371(3) 0.16232(3) 0.74154(3) 0.03615(11) Uani 1 1 d . . .
Mn1 Mn 0.5000 0.0000 0.5000 0.0332(3) Uani 1 2 d S . .
O1 O 0.4079(4) -0.0318(3) 0.6300(3) 0.0356(9) Uani 1 1 d . . .
O2 O 0.5629(5) 0.0145(4) 0.8798(4) 0.0524(12) Uani 1 1 d . . .
O3 O 0.6796(4) 0.0846(4) 0.6770(3) 0.0382(10) Uani 1 1 d . . .
O4 O 0.7388(5) 0.2408(4) 0.8915(4) 0.0542(12) Uani 1 1 d . . .
O5 O 0.4482(4) 0.1816(3) 0.5358(3) 0.0361(10) Uani 1 1 d . . .
O6 O 0.5007(5) 0.3708(4) 0.7234(4) 0.0512(12) Uani 1 1 d . . .
O7 O 0.4352(5) 0.2393(4) 0.8872(4) 0.0459(11) Uani 1 1 d . . .
O8 O 0.2465(5) 0.1624(4) 0.6486(4) 0.0499(12) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.405(8) . ?
C1 C6 1.410(8) . ?
C1 C7 1.429(8) . ?
C2 C3 1.345(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(8) . ?
C5 H5 0.9300 . ?
C6 O3 1.305(7) . ?
C7 O4 1.229(7) . ?
C7 H7 0.9300 . ?
C8 O7 1.310(7) . ?
C8 C9 1.392(8) . ?
C8 C13 1.412(9) . ?
C9 C10 1.384(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.427(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.418(9) . ?
C14 O8 1.235(7) . ?
C14 H14 0.9300 . ?
C15 O1 1.316(6) . ?
C15 C16 1.382(8) . ?
C15 C20 1.421(8) . ?
C16 C17 1.381(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.346(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.418(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.419(9) . ?
C21 O2 1.228(7) . ?
C21 H21 0.9300 . ?
C22 O5 1.307(7) . ?
C22 C27 1.411(8) . ?
C22 C23 1.422(8) . ?
C23 C24 1.362(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.350(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.423(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.435(9) . ?
C28 O6 1.219(8) . ?
C28 H28 0.9300 . ?
Dy1 O7 2.241(4) . ?
Dy1 O1 2.345(4) . ?
Dy1 O6 2.348(4) . ?
Dy1 O5 2.356(4) . ?
Dy1 O3 2.371(4) . ?
Dy1 O8 2.374(4) . ?
Dy1 O4 2.374(5) . ?
Dy1 O2 2.393(4) . ?
Mn1 O5 2.158(4) 2_656 ?
Mn1 O5 2.158(4) . ?
Mn1 O1 2.158(3) . ?
Mn1 O1 2.158(3) 2_656 ?
Mn1 O3 2.241(4) . ?
Mn1 O3 2.241(4) 2_656 ?
Mn1 Dy1 3.2540(4) 2_656 ?

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
_geom_angle_publ_flag
C2 C1 C6 120.4(6) . . ?
C2 C1 C7 116.7(6) . . ?
C6 C1 C7 122.9(6) . . ?
C3 C2 C1 121.6(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 118.9(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.3(6) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
O3 C6 C1 123.0(5) . . ?
O3 C6 C5 120.5(6) . . ?
C1 C6 C5 116.5(6) . . ?
O4 C7 C1 127.6(6) . . ?
O4 C7 H7 116.2 . . ?
C1 C7 H7 116.2 . . ?
O7 C8 C9 120.0(6) . . ?
O7 C8 C13 121.4(6) . . ?
C9 C8 C13 118.6(6) . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 123.0(7) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 118.7(6) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C14 123.1(6) . . ?
C8 C13 C12 119.7(6) . . ?
C14 C13 C12 117.2(6) . . ?
O8 C14 C13 126.9(6) . . ?
O8 C14 H14 116.5 . . ?
C13 C14 H14 116.5 . . ?
O1 C15 C16 121.4(5) . . ?
O1 C15 C20 120.6(6) . . ?
C16 C15 C20 117.9(6) . . ?
C17 C16 C15 121.2(6) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.8(7) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.5(7) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.3(7) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 117.8(6) . . ?
C19 C20 C15 119.0(6) . . ?
C21 C20 C15 123.1(6) . . ?
O2 C21 C20 127.9(6) . . ?
O2 C21 H21 116.1 . . ?
C20 C21 H21 116.1 . . ?
O5 C22 C27 123.4(6) . . ?
O5 C22 C23 120.2(5) . . ?
C27 C22 C23 116.3(6) . . ?
C24 C23 C22 121.6(6) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 121.4(7) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.1(7) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 121.3(7) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 120.1(6) . . ?
C22 C27 C28 122.2(6) . . ?
C26 C27 C28 117.5(6) . . ?
O6 C28 C27 127.6(6) . . ?
O6 C28 H28 116.2 . . ?
C27 C28 H28 116.2 . . ?
O7 Dy1 O1 122.03(14) . . ?
O7 Dy1 O6 75.84(15) . . ?
O1 Dy1 O6 142.27(14) . . ?
O7 Dy1 O5 137.15(14) . . ?
O1 Dy1 O5 73.17(13) . . ?
O6 Dy1 O5 72.66(14) . . ?
O7 Dy1 O3 151.69(14) . . ?
O1 Dy1 O3 71.53(13) . . ?
O6 Dy1 O3 109.32(15) . . ?
O5 Dy1 O3 68.20(13) . . ?
O7 Dy1 O8 73.21(15) . . ?
O1 Dy1 O8 73.49(14) . . ?
O6 Dy1 O8 82.35(16) . . ?
O5 Dy1 O8 74.44(14) . . ?
O3 Dy1 O8 134.47(14) . . ?
O7 Dy1 O4 81.91(15) . . ?
O1 Dy1 O4 132.18(15) . . ?
O6 Dy1 O4 79.50(16) . . ?
O5 Dy1 O4 119.15(14) . . ?
O3 Dy1 O4 72.12(14) . . ?
O8 Dy1 O4 152.13(15) . . ?
O7 Dy1 O2 77.03(15) . . ?
O1 Dy1 O2 71.38(14) . . ?
O6 Dy1 O2 145.51(15) . . ?
O5 Dy1 O2 141.12(14) . . ?
O3 Dy1 O2 85.74(14) . . ?
O8 Dy1 O2 109.55(16) . . ?
O4 Dy1 O2 75.95(16) . . ?
O5 Mn1 O5 180.000(1) 2_656 . ?
O5 Mn1 O1 99.04(14) 2_656 . ?
O5 Mn1 O1 80.96(14) . . ?
O5 Mn1 O1 80.96(14) 2_656 2_656 ?
O5 Mn1 O1 99.04(14) . 2_656 ?
O1 Mn1 O1 180.000(1) . 2_656 ?
O5 Mn1 O3 105.93(14) 2_656 . ?
O5 Mn1 O3 74.07(14) . . ?
O1 Mn1 O3 77.57(14) . . ?
O1 Mn1 O3 102.43(14) 2_656 . ?
O5 Mn1 O3 74.07(14) 2_656 2_656 ?
O5 Mn1 O3 105.93(14) . 2_656 ?
O1 Mn1 O3 102.43(14) . 2_656 ?
O1 Mn1 O3 77.57(14) 2_656 2_656 ?
O3 Mn1 O3 180.0 . 2_656 ?
O5 Mn1 Dy1 46.35(10) 2_656 2_656 ?
O5 Mn1 Dy1 133.65(10) . 2_656 ?
O1 Mn1 Dy1 133.95(10) . 2_656 ?
O1 Mn1 Dy1 46.05(10) 2_656 2_656 ?
O3 Mn1 Dy1 133.23(9) . 2_656 ?
O3 Mn1 Dy1 46.77(9) 2_656 2_656 ?
C15 O1 Mn1 134.6(3) . . ?
C15 O1 Dy1 132.2(3) . . ?
Mn1 O1 Dy1 92.44(14) . . ?
C21 O2 Dy1 130.5(4) . . ?
C6 O3 Mn1 132.6(4) . . ?
C6 O3 Dy1 135.0(4) . . ?
Mn1 O3 Dy1 89.71(13) . . ?
C7 O4 Dy1 132.6(4) . . ?
C22 O5 Mn1 133.5(4) . . ?
C22 O5 Dy1 133.6(4) . . ?
Mn1 O5 Dy1 92.15(13) . . ?
C28 O6 Dy1 132.5(4) . . ?
C8 O7 Dy1 134.3(4) . . ?
C14 O8 Dy1 131.4(4) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.9(10) . . . . ?
C7 C1 C2 C3 -176.7(6) . . . . ?
C1 C2 C3 C4 2.1(10) . . . . ?
C2 C3 C4 C5 -2.0(10) . . . . ?
C3 C4 C5 C6 -1.3(10) . . . . ?
C2 C1 C6 O3 175.7(5) . . . . ?
C7 C1 C6 O3 -6.9(9) . . . . ?
C2 C1 C6 C5 -3.9(8) . . . . ?
C7 C1 C6 C5 173.5(6) . . . . ?
C4 C5 C6 O3 -175.5(5) . . . . ?
C4 C5 C6 C1 4.1(9) . . . . ?
C2 C1 C7 O4 -180.0(7) . . . . ?
C6 C1 C7 O4 2.5(11) . . . . ?
O7 C8 C9 C10 -179.5(6) . . . . ?
C13 C8 C9 C10 -0.3(9) . . . . ?
C8 C9 C10 C11 3.5(10) . . . . ?
C9 C10 C11 C12 -3.5(11) . . . . ?
C10 C11 C12 C13 0.4(10) . . . . ?
O7 C8 C13 C14 -1.3(9) . . . . ?
C9 C8 C13 C14 179.4(6) . . . . ?
O7 C8 C13 C12 176.5(5) . . . . ?
C9 C8 C13 C12 -2.7(9) . . . . ?
C11 C12 C13 C8 2.7(10) . . . . ?
C11 C12 C13 C14 -179.3(6) . . . . ?
C8 C13 C14 O8 -9.8(11) . . . . ?
C12 C13 C14 O8 172.3(6) . . . . ?
O1 C15 C16 C17 -176.8(6) . . . . ?
C20 C15 C16 C17 5.4(9) . . . . ?
C15 C16 C17 C18 -3.5(10) . . . . ?
C16 C17 C18 C19 -0.5(11) . . . . ?
C17 C18 C19 C20 2.3(11) . . . . ?
C18 C19 C20 C21 -177.5(7) . . . . ?
C18 C19 C20 C15 -0.3(10) . . . . ?
O1 C15 C20 C19 178.6(5) . . . . ?
C16 C15 C20 C19 -3.6(8) . . . . ?
O1 C15 C20 C21 -4.3(9) . . . . ?
C16 C15 C20 C21 173.6(6) . . . . ?
C19 C20 C21 O2 -171.2(6) . . . . ?
C15 C20 C21 O2 11.6(10) . . . . ?
O5 C22 C23 C24 177.3(6) . . . . ?
C27 C22 C23 C24 -4.6(9) . . . . ?
C22 C23 C24 C25 2.3(11) . . . . ?
C23 C24 C25 C26 0.9(12) . . . . ?
C24 C25 C26 C27 -1.7(12) . . . . ?
O5 C22 C27 C26 -178.2(6) . . . . ?
C23 C22 C27 C26 3.8(9) . . . . ?
O5 C22 C27 C28 7.0(10) . . . . ?
C23 C22 C27 C28 -171.0(6) . . . . ?
C25 C26 C27 C22 -0.8(11) . . . . ?
C25 C26 C27 C28 174.3(7) . . . . ?
C22 C27 C28 O6 -4.2(12) . . . . ?
C26 C27 C28 O6 -179.2(7) . . . . ?
C16 C15 O1 Mn1 -42.9(8) . . . . ?
C20 C15 O1 Mn1 134.8(5) . . . . ?
C16 C15 O1 Dy1 149.7(4) . . . . ?
C20 C15 O1 Dy1 -32.5(7) . . . . ?
O5 Mn1 O1 C15 -25.8(5) 2_656 . . . ?
O5 Mn1 O1 C15 154.2(5) . . . . ?
O1 Mn1 O1 C15 116(100) 2_656 . . . ?
O3 Mn1 O1 C15 -130.3(5) . . . . ?
O3 Mn1 O1 C15 49.7(5) 2_656 . . . ?
Dy1 Mn1 O1 C15 9.3(6) 2_656 . . . ?
O5 Mn1 O1 Dy1 144.83(14) 2_656 . . . ?
O5 Mn1 O1 Dy1 -35.17(14) . . . . ?
O1 Mn1 O1 Dy1 -73(100) 2_656 . . . ?
O3 Mn1 O1 Dy1 40.38(13) . . . . ?
O3 Mn1 O1 Dy1 -139.62(13) 2_656 . . . ?
Dy1 Mn1 O1 Dy1 180.0 2_656 . . . ?
O7 Dy1 O1 C15 -20.4(5) . . . . ?
O6 Dy1 O1 C15 -130.1(5) . . . . ?
O5 Dy1 O1 C15 -156.0(5) . . . . ?
O3 Dy1 O1 C15 131.9(5) . . . . ?
O8 Dy1 O1 C15 -77.7(5) . . . . ?
O4 Dy1 O1 C15 89.6(5) . . . . ?
O2 Dy1 O1 C15 40.2(5) . . . . ?
O7 Dy1 O1 Mn1 168.55(13) . . . . ?
O6 Dy1 O1 Mn1 58.9(3) . . . . ?
O5 Dy1 O1 Mn1 32.97(13) . . . . ?
O3 Dy1 O1 Mn1 -39.09(13) . . . . ?
O8 Dy1 O1 Mn1 111.29(16) . . . . ?
O4 Dy1 O1 Mn1 -81.4(2) . . . . ?
O2 Dy1 O1 Mn1 -130.80(17) . . . . ?
C20 C21 O2 Dy1 16.8(10) . . . . ?
O7 Dy1 O2 C21 99.2(5) . . . . ?
O1 Dy1 O2 C21 -31.5(5) . . . . ?
O6 Dy1 O2 C21 138.1(5) . . . . ?
O5 Dy1 O2 C21 -56.7(6) . . . . ?
O3 Dy1 O2 C21 -103.4(5) . . . . ?
O8 Dy1 O2 C21 32.6(6) . . . . ?
O4 Dy1 O2 C21 -176.0(6) . . . . ?
C1 C6 O3 Mn1 -169.5(4) . . . . ?
C5 C6 O3 Mn1 10.1(8) . . . . ?
C1 C6 O3 Dy1 -14.0(9) . . . . ?
C5 C6 O3 Dy1 165.6(4) . . . . ?
O5 Mn1 O3 C6 27.2(5) 2_656 . . . ?
O5 Mn1 O3 C6 -152.8(5) . . . . ?
O1 Mn1 O3 C6 123.1(5) . . . . ?
O1 Mn1 O3 C6 -56.9(5) 2_656 . . . ?
O3 Mn1 O3 C6 -91(100) 2_656 . . . ?
Dy1 Mn1 O3 C6 -17.0(5) 2_656 . . . ?
O5 Mn1 O3 Dy1 -135.80(13) 2_656 . . . ?
O5 Mn1 O3 Dy1 44.20(13) . . . . ?
O1 Mn1 O3 Dy1 -39.81(13) . . . . ?
O1 Mn1 O3 Dy1 140.19(13) 2_656 . . . ?
O3 Mn1 O3 Dy1 106(100) 2_656 . . . ?
Dy1 Mn1 O3 Dy1 180.0 2_656 . . . ?
O7 Dy1 O3 C6 -0.9(7) . . . . ?
O1 Dy1 O3 C6 -124.9(5) . . . . ?
O6 Dy1 O3 C6 95.1(5) . . . . ?
O5 Dy1 O3 C6 156.4(5) . . . . ?
O8 Dy1 O3 C6 -166.5(5) . . . . ?
O4 Dy1 O3 C6 23.5(5) . . . . ?
O2 Dy1 O3 C6 -53.1(5) . . . . ?
O7 Dy1 O3 Mn1 161.3(2) . . . . ?
O1 Dy1 O3 Mn1 37.35(12) . . . . ?
O6 Dy1 O3 Mn1 -102.69(15) . . . . ?
O5 Dy1 O3 Mn1 -41.40(12) . . . . ?
O8 Dy1 O3 Mn1 -4.3(2) . . . . ?
O4 Dy1 O3 Mn1 -174.27(17) . . . . ?
O2 Dy1 O3 Mn1 109.13(15) . . . . ?
C1 C7 O4 Dy1 22.4(11) . . . . ?
O7 Dy1 O4 C7 141.4(6) . . . . ?
O1 Dy1 O4 C7 14.9(7) . . . . ?
O6 Dy1 O4 C7 -141.6(6) . . . . ?
O5 Dy1 O4 C7 -78.4(6) . . . . ?
O3 Dy1 O4 C7 -27.2(6) . . . . ?
O8 Dy1 O4 C7 168.2(5) . . . . ?
O2 Dy1 O4 C7 62.8(6) . . . . ?
C27 C22 O5 Mn1 -176.7(4) . . . . ?
C23 C22 O5 Mn1 1.3(8) . . . . ?
C27 C22 O5 Dy1 16.4(9) . . . . ?
C23 C22 O5 Dy1 -165.6(4) . . . . ?
O5 Mn1 O5 C22 25(100) 2_656 . . . ?
O1 Mn1 O5 C22 -135.5(5) . . . . ?
O1 Mn1 O5 C22 44.5(5) 2_656 . . . ?
O3 Mn1 O5 C22 144.9(5) . . . . ?
O3 Mn1 O5 C22 -35.1(5) 2_656 . . . ?
Dy1 Mn1 O5 C22 9.5(6) 2_656 . . . ?
O5 Mn1 O5 Dy1 -165(100) 2_656 . . . ?
O1 Mn1 O5 Dy1 34.97(14) . . . . ?
O1 Mn1 O5 Dy1 -145.03(14) 2_656 . . . ?
O3 Mn1 O5 Dy1 -44.59(13) . . . . ?
O3 Mn1 O5 Dy1 135.41(13) 2_656 . . . ?
Dy1 Mn1 O5 Dy1 180.000(1) 2_656 . . . ?
O7 Dy1 O5 C22 18.3(6) . . . . ?
O1 Dy1 O5 C22 137.5(5) . . . . ?
O6 Dy1 O5 C22 -26.2(5) . . . . ?
O3 Dy1 O5 C22 -146.1(5) . . . . ?
O8 Dy1 O5 C22 60.5(5) . . . . ?
O4 Dy1 O5 C22 -93.1(5) . . . . ?
O2 Dy1 O5 C22 162.5(5) . . . . ?
O7 Dy1 O5 Mn1 -152.22(17) . . . . ?
O1 Dy1 O5 Mn1 -32.97(13) . . . . ?
O6 Dy1 O5 Mn1 163.29(19) . . . . ?
O3 Dy1 O5 Mn1 43.41(13) . . . . ?
O8 Dy1 O5 Mn1 -110.03(16) . . . . ?
O4 Dy1 O5 Mn1 96.41(17) . . . . ?
O2 Dy1 O5 Mn1 -8.0(3) . . . . ?
C27 C28 O6 Dy1 -22.2(11) . . . . ?
O7 Dy1 O6 C28 -121.7(7) . . . . ?
O1 Dy1 O6 C28 2.9(8) . . . . ?
O5 Dy1 O6 C28 28.9(6) . . . . ?
O3 Dy1 O6 C28 87.4(6) . . . . ?
O8 Dy1 O6 C28 -47.2(6) . . . . ?
O4 Dy1 O6 C28 154.1(7) . . . . ?
O2 Dy1 O6 C28 -160.8(6) . . . . ?
C9 C8 O7 Dy1 -147.6(5) . . . . ?
C13 C8 O7 Dy1 33.2(9) . . . . ?
O1 Dy1 O7 C8 -92.7(6) . . . . ?
O6 Dy1 O7 C8 50.9(5) . . . . ?
O5 Dy1 O7 C8 7.3(6) . . . . ?
O3 Dy1 O7 C8 155.4(5) . . . . ?
O8 Dy1 O7 C8 -35.3(5) . . . . ?
O4 Dy1 O7 C8 132.0(6) . . . . ?
O2 Dy1 O7 C8 -150.6(6) . . . . ?
C13 C14 O8 Dy1 -8.0(10) . . . . ?
O7 Dy1 O8 C14 21.9(5) . . . . ?
O1 Dy1 O8 C14 153.7(6) . . . . ?
O6 Dy1 O8 C14 -55.6(6) . . . . ?
O5 Dy1 O8 C14 -129.6(6) . . . . ?
O3 Dy1 O8 C14 -165.2(5) . . . . ?
O4 Dy1 O8 C14 -5.9(7) . . . . ?
O2 Dy1 O8 C14 91.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.122
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mfy130118_0m
_database_code_depnum_ccdc_archive 'CCDC 1019628'
_audit_update_record             
;
2014-08-16 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Ho Mn0.50 O8'
_chemical_formula_weight         676.84

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.020(3)
_cell_length_b                   11.088(3)
_cell_length_c                   12.067(3)
_cell_angle_alpha                95.722(4)
_cell_angle_beta                 113.233(4)
_cell_angle_gamma                93.782(5)
_cell_volume                     1217.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2252
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      23.80

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             663
_exptl_absorpt_coefficient_mu    3.549
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_T_max  0.7180
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6296
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.09
_reflns_number_total             4293
_reflns_number_gt                3253
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0286P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4293
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.153
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mfy20130114_0m
_database_code_depnum_ccdc_archive 'CCDC 1019629'
_audit_update_record             
;
2014-08-16 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Er Mn0.50 O8'
_chemical_formula_weight         679.17

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.051(2)
_cell_length_b                   11.113(2)
_cell_length_c                   12.086(3)
_cell_angle_alpha                95.695(4)
_cell_angle_beta                 113.292(4)
_cell_angle_gamma                93.752(4)
_cell_volume                     1225.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3098
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      25.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             665
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5232
_exptl_absorpt_correction_T_max  0.8076
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6313
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.10
_reflns_number_total             4323
_reflns_number_gt                3374
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.3113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4323
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.147
