#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/11/7021110.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7021110
loop_
_publ_author_name
'Chen, Hui'
'Ma, Cheng-Bing'
'Hu, Ming-Qiang'
'Wen, Hui-Min'
'Cui, Hong-Hua'
'Liu, Jin-Ying'
'Song, Xiao-Wei'
'Chen, Chang-Neng'
_publ_section_title
;
 Octanuclear Mn(III)6Mn(II)Ln (Ln = Gd, Dy and Er) clusters with a novel
 core topology: syntheses, structures, and magnetic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4908
_journal_page_last               4914
_journal_paper_doi               10.1039/c2dt32739b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C63 H128.5 Er Mn7 N6.5 O34'
_chemical_formula_weight         2073.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.912(3)
_cell_angle_beta                 91.30
_cell_angle_gamma                117.346(2)
_cell_formula_units_Z            2
_cell_length_a                   15.971(4)
_cell_length_b                   16.222(4)
_cell_length_c                   19.895(4)
_cell_measurement_reflns_used    13929
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5243
_cell_measurement_theta_min      2.3187
_cell_volume                     4513.2(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48653
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2134
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.368
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         20455
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                13263
_reflns_number_total             20455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32739b.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C63 H128.50 Er Mn7 N6.50 O34'
_cod_database_code               7021110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.507044(15) 0.720318(15) 0.222035(11) 0.01951(6) Uani 1 1 d . . .
Mn1 Mn 0.54199(5) 0.52713(5) 0.21517(3) 0.01960(16) Uani 1 1 d . . .
Mn2 Mn 0.79803(5) 0.61493(5) 0.20260(3) 0.01606(15) Uani 1 1 d . . .
Mn3 Mn 0.92592(5) 0.68940(5) 0.34993(3) 0.02071(17) Uani 1 1 d . . .
Mn4 Mn 0.89351(5) 0.82340(5) 0.19798(3) 0.01726(16) Uani 1 1 d . . .
Mn5 Mn 0.74241(5) 0.75533(5) 0.28427(3) 0.01465(15) Uani 1 1 d . . .
Mn6 Mn 0.90820(5) 0.99310(5) 0.31524(3) 0.01815(16) Uani 1 1 d . . .
Mn7 Mn 0.65895(5) 0.88529(5) 0.35006(4) 0.02051(17) Uani 1 1 d . . .
O1 O 0.3751(2) 0.6876(3) 0.15270(17) 0.0347(9) Uani 1 1 d . . .
O2 O 0.4050(4) 0.7243(5) 0.0518(2) 0.127(3) Uani 1 1 d . . .
O3 O 0.3899(2) 0.6072(2) 0.26981(16) 0.0242(8) Uani 1 1 d . . .
O4 O 0.4021(2) 0.4732(2) 0.25133(17) 0.0300(9) Uani 1 1 d . . .
O5 O 0.5112(2) 0.5926(2) 0.15512(14) 0.0207(7) Uani 1 1 d . . .
O6 O 0.6703(2) 0.5318(2) 0.17292(15) 0.0191(7) Uani 1 1 d . . .
O7 O 0.5637(2) 0.4576(2) 0.27947(16) 0.0259(8) Uani 1 1 d . . .
O8 O 0.5814(3) 0.5551(2) 0.37667(17) 0.0391(10) Uani 1 1 d . . .
O9 O 0.8227(2) 0.5099(2) 0.20739(16) 0.0242(8) Uani 1 1 d . . .
O10 O 0.8973(2) 0.5447(2) 0.31213(16) 0.0283(8) Uani 1 1 d . . .
O11 O 0.8363(2) 0.6184(2) 0.09991(15) 0.0201(7) Uani 1 1 d . . .
O12 O 0.9054(2) 0.7754(2) 0.10509(15) 0.0204(7) Uani 1 1 d . . .
O13 O 0.9273(2) 0.7094(2) 0.23652(15) 0.0200(7) Uani 1 1 d . . .
O14 O 0.9973(2) 0.8411(2) 0.39462(16) 0.0255(8) Uani 1 1 d . . .
O15 O 1.0273(2) 0.9141(2) 0.20107(17) 0.0271(8) Uani 1 1 d . . .
O16 O 1.0415(2) 1.0428(2) 0.26481(18) 0.0367(10) Uani 1 1 d . . .
O17 O 0.9644(2) 0.9824(2) 0.39454(16) 0.0266(8) Uani 1 1 d . . .
O18 O 0.7806(2) 0.9907(2) 0.36280(16) 0.0244(8) Uani 1 1 d . . .
O19 O 0.8555(2) 1.0186(2) 0.23463(16) 0.0289(8) Uani 1 1 d . . .
O20 O 0.8441(2) 0.9082(2) 0.14924(16) 0.0248(8) Uani 1 1 d . . .
O21 O 0.7204(2) 0.8064(2) 0.36974(15) 0.0219(7) Uani 1 1 d . . .
O22 O 0.5367(2) 0.7799(2) 0.33816(15) 0.0215(7) Uani 1 1 d . . .
O23 O 0.6033(2) 0.9639(2) 0.32784(17) 0.0292(8) Uani 1 1 d . . .
O24 O 0.5030(2) 0.8656(2) 0.23760(17) 0.0300(8) Uani 1 1 d . . .
O25 O 0.6689(2) 0.8233(2) 0.24901(15) 0.0197(7) Uani 1 1 d . . .
O26 O 0.5973(2) 0.6469(2) 0.27457(14) 0.0171(7) Uani 1 1 d . . .
O27 O 0.77103(19) 0.7188(2) 0.19845(14) 0.0157(7) Uani 1 1 d . . .
O28 O 0.7848(2) 0.6643(2) 0.31762(15) 0.0206(7) Uani 1 1 d . . .
O29 O 0.8705(2) 0.8662(2) 0.28311(14) 0.0167(7) Uani 1 1 d . . .
O30 O 0.8549(4) 0.6455(4) 0.4489(2) 0.0851(17) Uani 1 1 d . . .
O31 O 0.9904(4) 0.6635(3) 0.4491(2) 0.0807(16) Uani 1 1 d . . .
O32 O 0.9174(4) 0.6209(3) 0.5342(3) 0.0844(17) Uani 1 1 d . . .
O33 O 0.5695(2) 0.7809(2) 0.12211(16) 0.0346(9) Uani 1 1 d . . .
H33D H 0.5940 0.7515 0.0935 0.042 Uiso 1 1 d R . .
H33E H 0.5170 0.7622 0.0994 0.042 Uiso 1 1 d R . .
O34 O 0.6900(2) 0.7169(2) 0.06913(15) 0.0309(9) Uani 1 1 d . . .
H34C H 0.7030 0.7007 0.1078 0.037 Uiso 1 1 d R . .
H34D H 0.7358 0.7626 0.0597 0.037 Uiso 1 1 d R . .
N1 N 0.4799(3) 0.4130(3) 0.1332(2) 0.0265(10) Uani 1 1 d . . .
N2 N 0.9217(3) 0.6447(2) 0.47215(18) 0.0069(7) Uiso 1 1 d . . .
N3 N 1.0852(3) 0.7442(3) 0.3281(2) 0.0261(10) Uani 1 1 d . . .
N4 N 0.9644(3) 1.1360(3) 0.3625(2) 0.0227(9) Uani 1 1 d . . .
N5 N 0.6348(3) 0.8734(3) 0.4623(2) 0.0308(10) Uani 1 1 d U . .
N6 N 1.2785(7) 0.7607(6) 0.5055(4) 0.107(3) Uani 1 1 d D . .
C1 C 0.3540(5) 0.7065(5) 0.0973(3) 0.058(2) Uani 1 1 d . . .
C2 C 0.2545(4) 0.6964(5) 0.0841(3) 0.0429(16) Uani 1 1 d . . .
C3 C 0.2626(4) 0.7914(5) 0.1040(3) 0.072(2) Uani 1 1 d . . .
H3A H 0.2858 0.8142 0.1523 0.109 Uiso 1 1 calc R . .
H3B H 0.2003 0.7882 0.0962 0.109 Uiso 1 1 calc R . .
H3C H 0.3070 0.8345 0.0765 0.109 Uiso 1 1 calc R . .
C4 C 0.1850(4) 0.6317(5) 0.1288(3) 0.059(2) Uani 1 1 d . . .
H4A H 0.2094 0.6559 0.1769 0.088 Uiso 1 1 calc R . .
H4B H 0.1780 0.5681 0.1167 0.088 Uiso 1 1 calc R . .
H4C H 0.1233 0.6298 0.1213 0.088 Uiso 1 1 calc R . .
C5 C 0.2190(4) 0.6604(5) 0.0093(3) 0.0553(19) Uani 1 1 d . . .
H5A H 0.2641 0.7027 -0.0184 0.083 Uiso 1 1 calc R . .
H5B H 0.1572 0.6581 0.0010 0.083 Uiso 1 1 calc R . .
H5C H 0.2127 0.5971 -0.0032 0.083 Uiso 1 1 calc R . .
C6 C 0.3600(3) 0.5202(4) 0.2726(2) 0.0255(12) Uani 1 1 d . . .
C7 C 0.2656(3) 0.4656(4) 0.3013(3) 0.0278(12) Uani 1 1 d . . .
C8 C 0.2308(5) 0.5308(4) 0.3366(4) 0.081(3) Uani 1 1 d . . .
H8A H 0.1702 0.4938 0.3543 0.122 Uiso 1 1 calc R . .
H8B H 0.2222 0.5671 0.3040 0.122 Uiso 1 1 calc R . .
H8C H 0.2774 0.5739 0.3744 0.122 Uiso 1 1 calc R . .
C9 C 0.1945(4) 0.4014(4) 0.2409(3) 0.057(2) Uani 1 1 d . . .
H9A H 0.1326 0.3652 0.2570 0.086 Uiso 1 1 calc R . .
H9B H 0.2163 0.3582 0.2181 0.086 Uiso 1 1 calc R . .
H9C H 0.1891 0.4396 0.2086 0.086 Uiso 1 1 calc R . .
C10 C 0.2755(4) 0.4032(5) 0.3491(3) 0.059(2) Uani 1 1 d . . .
H10A H 0.2150 0.3685 0.3676 0.089 Uiso 1 1 calc R . .
H10B H 0.3244 0.4428 0.3867 0.089 Uiso 1 1 calc R . .
H10C H 0.2935 0.3586 0.3236 0.089 Uiso 1 1 calc R . .
C11 C 0.4615(4) 0.5398(4) 0.0901(2) 0.0360(14) Uani 1 1 d . . .
H11A H 0.5063 0.5524 0.0546 0.043 Uiso 1 1 calc R . .
H11B H 0.4132 0.5585 0.0773 0.043 Uiso 1 1 calc R . .
C12 C 0.4141(4) 0.4358(4) 0.0953(3) 0.0381(14) Uani 1 1 d . . .
H12A H 0.3563 0.4198 0.1192 0.046 Uiso 1 1 calc R . .
H12B H 0.3952 0.3978 0.0490 0.046 Uiso 1 1 calc R . .
C13 C 0.4252(4) 0.3203(4) 0.1556(3) 0.0491(18) Uani 1 1 d . . .
H13A H 0.3981 0.2706 0.1155 0.074 Uiso 1 1 calc R . .
H13B H 0.3741 0.3212 0.1815 0.074 Uiso 1 1 calc R . .
H13C H 0.4675 0.3081 0.1845 0.074 Uiso 1 1 calc R . .
C14 C 0.5563(4) 0.4128(4) 0.0908(3) 0.0383(15) Uani 1 1 d . . .
H14A H 0.5354 0.3487 0.0653 0.046 Uiso 1 1 calc R . .
H14B H 0.5676 0.4558 0.0573 0.046 Uiso 1 1 calc R . .
C15 C 0.6458(3) 0.4432(3) 0.1341(3) 0.0307(13) Uani 1 1 d . . .
H15A H 0.6370 0.3971 0.1645 0.037 Uiso 1 1 calc R . .
H15B H 0.6967 0.4476 0.1051 0.037 Uiso 1 1 calc R . .
C16 C 0.5726(3) 0.4794(3) 0.3451(3) 0.0266(12) Uani 1 1 d . . .
C17 C 0.5733(4) 0.4035(4) 0.3837(3) 0.0329(13) Uani 1 1 d . . .
C18 C 0.4772(4) 0.3186(4) 0.3685(3) 0.0558(19) Uani 1 1 d . . .
H18A H 0.4292 0.3349 0.3865 0.084 Uiso 1 1 calc R . .
H18B H 0.4769 0.2677 0.3901 0.084 Uiso 1 1 calc R . .
H18C H 0.4630 0.2979 0.3191 0.084 Uiso 1 1 calc R . .
C19 C 0.6505(5) 0.3790(5) 0.3568(3) 0.0602(19) Uani 1 1 d . . .
H19A H 0.6351 0.3540 0.3078 0.090 Uiso 1 1 calc R . .
H19B H 0.6534 0.3316 0.3810 0.090 Uiso 1 1 calc R . .
H19C H 0.7120 0.4358 0.3643 0.090 Uiso 1 1 calc R . .
C20 C 0.5971(5) 0.4401(4) 0.4595(3) 0.063(2) Uani 1 1 d . . .
H20A H 0.5485 0.4560 0.4771 0.095 Uiso 1 1 calc R . .
H20B H 0.6589 0.4965 0.4676 0.095 Uiso 1 1 calc R . .
H20C H 0.5991 0.3917 0.4829 0.095 Uiso 1 1 calc R . .
C21 C 0.8639(3) 0.4929(3) 0.2558(3) 0.0253(11) Uani 1 1 d . . .
C22 C 0.8734(4) 0.4023(4) 0.2394(3) 0.0348(13) Uani 1 1 d . . .
C23 C 0.7810(4) 0.3217(4) 0.2032(3) 0.0545(18) Uani 1 1 d . . .
H23A H 0.7308 0.3079 0.2338 0.082 Uiso 1 1 calc R . .
H23B H 0.7893 0.2656 0.1902 0.082 Uiso 1 1 calc R . .
H23C H 0.7635 0.3398 0.1622 0.082 Uiso 1 1 calc R . .
C24 C 0.9500(4) 0.4216(4) 0.1914(3) 0.060(2) Uani 1 1 d . . .
H24A H 1.0102 0.4725 0.2143 0.090 Uiso 1 1 calc R . .
H24B H 0.9327 0.4402 0.1506 0.090 Uiso 1 1 calc R . .
H24C H 0.9567 0.3646 0.1783 0.090 Uiso 1 1 calc R . .
C25 C 0.8994(7) 0.3770(5) 0.3045(3) 0.105(4) Uani 1 1 d . . .
H25A H 0.9591 0.4290 0.3271 0.157 Uiso 1 1 calc R . .
H25B H 0.9068 0.3201 0.2935 0.157 Uiso 1 1 calc R . .
H25C H 0.8491 0.3656 0.3348 0.157 Uiso 1 1 calc R . .
C26 C 0.8745(3) 0.6899(3) 0.0736(2) 0.0198(11) Uani 1 1 d . . .
C27 C 0.8912(4) 0.6815(4) -0.0016(2) 0.0292(12) Uani 1 1 d . . .
C28 C 0.8864(5) 0.7577(5) -0.0344(3) 0.0555(19) Uani 1 1 d . . .
H28A H 0.9363 0.8192 -0.0120 0.083 Uiso 1 1 calc R . .
H28B H 0.8244 0.7552 -0.0297 0.083 Uiso 1 1 calc R . .
H28C H 0.8954 0.7482 -0.0829 0.083 Uiso 1 1 calc R . .
C29 C 0.8148(7) 0.5871(5) -0.0373(3) 0.116(4) Uani 1 1 d . . .
H29A H 0.8237 0.5794 -0.0859 0.174 Uiso 1 1 calc R . .
H29B H 0.7526 0.5838 -0.0319 0.174 Uiso 1 1 calc R . .
H29C H 0.8186 0.5369 -0.0172 0.174 Uiso 1 1 calc R . .
C30 C 0.9884(5) 0.6914(6) -0.0044(3) 0.088(3) Uani 1 1 d U . .
H30A H 1.0346 0.7541 0.0191 0.132 Uiso 1 1 calc R . .
H30B H 1.0015 0.6834 -0.0520 0.132 Uiso 1 1 calc R . .
H30C H 0.9931 0.6433 0.0180 0.132 Uiso 1 1 calc R . .
C31 C 1.0094(3) 0.7064(3) 0.2099(2) 0.0237(11) Uani 1 1 d . . .
H31A H 1.0183 0.7271 0.1649 0.028 Uiso 1 1 calc R . .
H31B H 1.0011 0.6414 0.2043 0.028 Uiso 1 1 calc R . .
C32 C 1.0945(3) 0.7714(3) 0.2600(2) 0.0253(11) Uani 1 1 d . . .
H32A H 1.1518 0.7711 0.2423 0.030 Uiso 1 1 calc R . .
H32B H 1.1031 0.8364 0.2639 0.030 Uiso 1 1 calc R . .
C33 C 1.1197(4) 0.6746(4) 0.3317(3) 0.0351(14) Uani 1 1 d . . .
H33A H 1.1862 0.7015 0.3219 0.053 Uiso 1 1 calc R . .
H33B H 1.0815 0.6180 0.2980 0.053 Uiso 1 1 calc R . .
H33C H 1.1144 0.6578 0.3774 0.053 Uiso 1 1 calc R . .
C34 C 1.1385(3) 0.8262(4) 0.3821(2) 0.0303(12) Uani 1 1 d . . .
H34A H 1.2047 0.8606 0.3712 0.036 Uiso 1 1 calc R . .
H34B H 1.1396 0.8039 0.4259 0.036 Uiso 1 1 calc R . .
C35 C 1.0960(3) 0.8920(3) 0.3901(2) 0.0260(12) Uani 1 1 d . . .
H35A H 1.1264 0.9395 0.4318 0.031 Uiso 1 1 calc R . .
H35B H 1.1075 0.9254 0.3505 0.031 Uiso 1 1 calc R . .
C36 C 1.0720(3) 1.0001(3) 0.2253(2) 0.0209(10) Uani 1 1 d . . .
C37 C 1.1701(3) 1.0552(3) 0.1999(3) 0.0264(12) Uani 1 1 d . . .
C38 C 1.2051(4) 0.9908(4) 0.1626(3) 0.0495(17) Uani 1 1 d . . .
H38A H 1.1595 0.9502 0.1235 0.074 Uiso 1 1 calc R . .
H38B H 1.2117 0.9517 0.1936 0.074 Uiso 1 1 calc R . .
H38C H 1.2666 1.0287 0.1465 0.074 Uiso 1 1 calc R . .
C39 C 1.2423(4) 1.1196(4) 0.2607(3) 0.0549(19) Uani 1 1 d . . .
H39A H 1.2201 1.1619 0.2845 0.082 Uiso 1 1 calc R . .
H39B H 1.3037 1.1569 0.2443 0.082 Uiso 1 1 calc R . .
H39C H 1.2489 1.0811 0.2922 0.082 Uiso 1 1 calc R . .
C40 C 1.1569(4) 1.1136(5) 0.1511(4) 0.065(2) Uani 1 1 d . . .
H40A H 1.1352 1.1559 0.1753 0.098 Uiso 1 1 calc R . .
H40B H 1.1097 1.0717 0.1132 0.098 Uiso 1 1 calc R . .
H40C H 1.2173 1.1507 0.1332 0.098 Uiso 1 1 calc R . .
C41 C 1.0219(4) 1.0669(4) 0.4397(3) 0.0442(16) Uani 1 1 d . . .
H41A H 1.0799 1.0654 0.4566 0.053 Uiso 1 1 calc R . .
H41B H 0.9872 1.0716 0.4794 0.053 Uiso 1 1 calc R . .
C42 C 1.0492(4) 1.1514(4) 0.4065(3) 0.0443(16) Uani 1 1 d . . .
H42A H 1.1022 1.1602 0.3785 0.053 Uiso 1 1 calc R . .
H42B H 1.0698 1.2083 0.4415 0.053 Uiso 1 1 calc R . .
C43 C 0.9954(4) 1.2045(3) 0.3153(3) 0.0407(15) Uani 1 1 d . . .
H43A H 1.0201 1.2683 0.3412 0.061 Uiso 1 1 calc R . .
H43B H 0.9415 1.1913 0.2833 0.061 Uiso 1 1 calc R . .
H43C H 1.0452 1.1996 0.2899 0.061 Uiso 1 1 calc R . .
C44 C 0.8930(4) 1.1477(3) 0.4035(3) 0.0335(13) Uani 1 1 d . . .
H44A H 0.9056 1.2141 0.4089 0.040 Uiso 1 1 calc R . .
H44B H 0.8990 1.1330 0.4495 0.040 Uiso 1 1 calc R . .
C45 C 0.7943(3) 1.0851(3) 0.3711(3) 0.0359(14) Uani 1 1 d . . .
H45A H 0.7480 1.0921 0.4004 0.043 Uiso 1 1 calc R . .
H45B H 0.7858 1.1017 0.3262 0.043 Uiso 1 1 calc R . .
C46 C 0.8386(3) 0.9803(3) 0.1724(2) 0.0214(11) Uani 1 1 d . . .
C47 C 0.8076(4) 1.0294(4) 0.1232(3) 0.0330(13) Uani 1 1 d . . .
C48 C 0.7867(5) 0.9762(4) 0.0500(3) 0.063(2) Uani 1 1 d . . .
H48A H 0.7356 0.9119 0.0482 0.094 Uiso 1 1 calc R . .
H48B H 0.8438 0.9739 0.0351 0.094 Uiso 1 1 calc R . .
H48C H 0.7674 1.0086 0.0198 0.094 Uiso 1 1 calc R . .
C49 C 0.7185(4) 1.0321(4) 0.1477(3) 0.0508(17) Uani 1 1 d . . .
H49A H 0.7329 1.0673 0.1942 0.076 Uiso 1 1 calc R . .
H49B H 0.6683 0.9677 0.1471 0.076 Uiso 1 1 calc R . .
H49C H 0.6973 1.0630 0.1174 0.076 Uiso 1 1 calc R . .
C50 C 0.8874(4) 1.1302(4) 0.1275(3) 0.0582(19) Uani 1 1 d . . .
H50A H 0.8999 1.1631 0.1747 0.087 Uiso 1 1 calc R . .
H50B H 0.8683 1.1634 0.0979 0.087 Uiso 1 1 calc R . .
H50C H 0.9448 1.1286 0.1128 0.087 Uiso 1 1 calc R . .
C51 C 0.7384(5) 0.7996(5) 0.4364(3) 0.0541(17) Uani 1 1 d U . .
H51A H 0.8078 0.8281 0.4474 0.065 Uiso 1 1 calc R . .
H51B H 0.7109 0.7322 0.4405 0.065 Uiso 1 1 calc R . .
C52 C 0.7025(5) 0.8432(5) 0.4842(3) 0.0662(18) Uani 1 1 d U . .
H52A H 0.7573 0.8993 0.5103 0.079 Uiso 1 1 calc R . .
H52B H 0.6723 0.7994 0.5167 0.079 Uiso 1 1 calc R . .
C53 C 0.6507(5) 0.9631(4) 0.5048(3) 0.063(2) Uani 1 1 d . . .
H53A H 0.6392 0.9534 0.5520 0.095 Uiso 1 1 calc R . .
H53B H 0.6072 0.9839 0.4869 0.095 Uiso 1 1 calc R . .
H53C H 0.7162 1.0113 0.5036 0.095 Uiso 1 1 calc R . .
C54 C 0.5366(4) 0.8010(5) 0.4581(3) 0.077(3) Uani 1 1 d . . .
H54A H 0.5351 0.7483 0.4789 0.092 Uiso 1 1 calc R . .
H54B H 0.5014 0.8274 0.4861 0.092 Uiso 1 1 calc R . .
C55 C 0.4892(4) 0.7650(5) 0.3941(3) 0.074(2) Uani 1 1 d U . .
H55A H 0.4521 0.6960 0.3916 0.088 Uiso 1 1 calc R . .
H55B H 0.4431 0.7894 0.3905 0.088 Uiso 1 1 calc R . .
C56 C 0.5347(4) 0.9389(4) 0.2816(3) 0.0302(12) Uani 1 1 d . . .
C57 C 0.4906(4) 1.0051(4) 0.2812(3) 0.0428(16) Uani 1 1 d . . .
C58 C 0.5459(5) 1.0947(5) 0.3309(4) 0.108(4) Uani 1 1 d . . .
H58A H 0.6095 1.1293 0.3165 0.162 Uiso 1 1 calc R . .
H58B H 0.5511 1.0797 0.3764 0.162 Uiso 1 1 calc R . .
H58C H 0.5135 1.1334 0.3321 0.162 Uiso 1 1 calc R . .
C59 C 0.3907(4) 0.9525(4) 0.3027(3) 0.0539(18) Uani 1 1 d . . .
H59A H 0.3541 0.8946 0.2699 0.081 Uiso 1 1 calc R . .
H59B H 0.3596 0.9925 0.3039 0.081 Uiso 1 1 calc R . .
H59C H 0.3944 0.9367 0.3481 0.081 Uiso 1 1 calc R . .
C60 C 0.4825(5) 1.0242(5) 0.2093(3) 0.063(2) Uani 1 1 d . . .
H60A H 0.5461 1.0588 0.1949 0.094 Uiso 1 1 calc R . .
H60B H 0.4490 1.0617 0.2084 0.094 Uiso 1 1 calc R . .
H60C H 0.4474 0.9643 0.1781 0.094 Uiso 1 1 calc R . .
C61 C 1.1456(6) 0.5955(5) 0.5082(4) 0.079(3) Uani 1 1 d D . .
C62 C 1.2180(9) 0.6833(8) 0.5085(5) 0.107(5) Uani 1 1 d D . .
C63 C 0.4726(12) 1.0975(12) 0.0508(9) 0.041(5) Uiso 0.329(9) 1 d PDU A 1
C64 C 0.3938(16) 1.100(2) 0.0673(15) 0.122(12) Uiso 0.329(9) 1 d PDU A 1
N7 N 0.5542(12) 1.1643(14) 0.0713(11) 0.079(7) Uiso 0.329(9) 1 d PDU A 1
C63' C 0.494(2) 1.052(2) 0.0157(16) 0.039(10) Uiso 0.171(9) 1 d PDU . 2
C64' C 0.4029(18) 1.018(2) 0.0376(16) 0.035(9) Uiso 0.171(9) 1 d PD A 2
N7' N 0.557(2) 1.135(3) 0.036(3) 0.117(19) Uiso 0.171(9) 1 d PDU A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O3 Er1 O1 78.06(13) .
O3 Er1 O22 75.65(11) .
O1 Er1 O22 126.42(11) .
O3 Er1 O5 83.90(11) .
O1 Er1 O5 87.29(11) .
O22 Er1 O5 134.14(11) .
O3 Er1 O25 136.93(11) .
O1 Er1 O25 144.32(12) .
O22 Er1 O25 70.46(10) .
O5 Er1 O25 101.15(10) .
O3 Er1 O24 113.60(11) .
O1 Er1 O24 77.15(12) .
O22 Er1 O24 72.13(11) .
O5 Er1 O24 152.99(11) .
O25 Er1 O24 80.41(11) .
O3 Er1 O33 148.56(12) .
O1 Er1 O33 76.29(12) .
O22 Er1 O33 135.00(12) .
O5 Er1 O33 77.05(11) .
O25 Er1 O33 72.09(11) .
O24 Er1 O33 77.88(11) .
O3 Er1 O26 78.97(11) .
O1 Er1 O26 143.91(11) .
O22 Er1 O26 73.08(10) .
O5 Er1 O26 62.84(10) .
O25 Er1 O26 66.41(10) .
O24 Er1 O26 138.10(10) .
O33 Er1 O26 112.85(10) .
O3 Er1 Mn7 107.68(8) .
O1 Er1 Mn7 140.39(9) .
O22 Er1 Mn7 32.67(7) .
O5 Er1 Mn7 131.88(8) .
O25 Er1 Mn7 39.48(7) .
O24 Er1 Mn7 64.51(8) .
O33 Er1 Mn7 103.66(9) .
O26 Er1 Mn7 73.60(7) .
O3 Er1 Mn1 69.57(8) .
O1 Er1 Mn1 111.09(9) .
O22 Er1 Mn1 102.07(8) .
O5 Er1 Mn1 32.09(8) .
O25 Er1 Mn1 92.19(8) .
O24 Er1 Mn1 171.76(8) .
O33 Er1 Mn1 103.41(8) .
O26 Er1 Mn1 33.83(6) .
Mn7 Er1 Mn1 107.42(2) .
O5 Mn1 O26 83.56(13) .
O5 Mn1 O7 175.39(13) .
O26 Mn1 O7 96.46(13) .
O5 Mn1 N1 83.94(15) .
O26 Mn1 N1 167.18(15) .
O7 Mn1 N1 96.23(15) .
O5 Mn1 O4 91.39(13) .
O26 Mn1 O4 96.60(12) .
O7 Mn1 O4 84.02(14) .
N1 Mn1 O4 86.48(14) .
O5 Mn1 O6 99.97(12) .
O26 Mn1 O6 99.79(11) .
O7 Mn1 O6 84.58(13) .
N1 Mn1 O6 79.66(13) .
O4 Mn1 O6 160.97(12) .
O5 Mn1 Er1 40.80(9) .
O26 Mn1 Er1 47.28(9) .
O7 Mn1 Er1 137.20(9) .
N1 Mn1 Er1 121.74(12) .
O4 Mn1 Er1 79.78(9) .
O6 Mn1 Er1 118.65(8) .
O6 Mn2 O9 90.37(14) .
O6 Mn2 O27 88.75(13) .
O9 Mn2 O27 178.89(13) .
O6 Mn2 O13 175.03(13) .
O9 Mn2 O13 94.10(13) .
O27 Mn2 O13 86.75(13) .
O6 Mn2 O11 92.09(12) .
O9 Mn2 O11 90.64(12) .
O27 Mn2 O11 90.08(12) .
O13 Mn2 O11 90.02(12) .
O6 Mn2 O28 100.21(11) .
O9 Mn2 O28 103.08(12) .
O27 Mn2 O28 76.41(11) .
O13 Mn2 O28 76.69(11) .
O11 Mn2 O28 161.40(12) .
O6 Mn2 Mn4 124.71(10) .
O9 Mn2 Mn4 143.01(10) .
O27 Mn2 Mn4 38.02(8) .
O13 Mn2 Mn4 51.44(9) .
O11 Mn2 Mn4 78.01(8) .
O28 Mn2 Mn4 83.50(8) .
O6 Mn2 Mn5 90.85(9) .
O9 Mn2 Mn5 144.40(10) .
O27 Mn2 Mn5 34.95(8) .
O13 Mn2 Mn5 84.26(9) .
O11 Mn2 Mn5 124.85(9) .
O28 Mn2 Mn5 41.87(8) .
Mn4 Mn2 Mn5 56.11(2) .
O28 Mn3 O10 94.13(12) .
O28 Mn3 O14 102.66(12) .
O10 Mn3 O14 163.15(13) .
O28 Mn3 O13 73.87(11) .
O10 Mn3 O13 86.65(11) .
O14 Mn3 O13 96.62(11) .
O28 Mn3 O30 81.28(17) .
O10 Mn3 O30 91.11(15) .
O14 Mn3 O30 92.75(15) .
O13 Mn3 O30 154.81(17) .
O28 Mn3 N3 148.81(13) .
O10 Mn3 N3 90.03(13) .
O14 Mn3 N3 74.91(13) .
O13 Mn3 N3 75.54(12) .
O30 Mn3 N3 129.59(18) .
O28 Mn3 O31 132.40(17) .
O10 Mn3 O31 82.44(14) .
O14 Mn3 O31 87.16(14) .
O13 Mn3 O31 152.04(16) .
O30 Mn3 O31 51.51(19) .
N3 Mn3 O31 78.79(18) .
O29 Mn4 O27 84.11(12) .
O29 Mn4 O12 174.49(13) .
O27 Mn4 O12 92.02(12) .
O29 Mn4 O15 98.31(13) .
O27 Mn4 O15 169.36(14) .
O12 Mn4 O15 86.21(13) .
O29 Mn4 O20 91.70(12) .
O27 Mn4 O20 96.19(13) .
O12 Mn4 O20 84.80(12) .
O15 Mn4 O20 94.10(14) .
O29 Mn4 O13 94.23(12) .
O27 Mn4 O13 76.39(11) .
O12 Mn4 O13 88.65(12) .
O15 Mn4 O13 93.07(13) .
O20 Mn4 O13 169.94(11) .
O29 Mn4 Mn5 44.20(9) .
O27 Mn4 Mn5 39.91(8) .
O12 Mn4 Mn5 131.86(9) .
O15 Mn4 Mn5 141.30(10) .
O20 Mn4 Mn5 95.94(9) .
O13 Mn4 Mn5 82.78(7) .
O29 Mn4 Mn2 99.03(9) .
O27 Mn4 Mn2 38.47(8) .
O12 Mn4 Mn2 80.17(9) .
O15 Mn4 Mn2 130.99(10) .
O20 Mn4 Mn2 130.62(9) .
O13 Mn4 Mn2 40.25(7) .
Mn5 Mn4 Mn2 63.09(2) .
O27 Mn5 O21 173.69(14) .
O27 Mn5 O29 80.98(12) .
O21 Mn5 O29 93.83(13) .
O27 Mn5 O28 85.92(12) .
O21 Mn5 O28 98.50(13) .
O29 Mn5 O28 99.09(12) .
O27 Mn5 O25 95.54(12) .
O21 Mn5 O25 81.13(12) .
O29 Mn5 O25 93.52(12) .
O28 Mn5 O25 167.37(12) .
O27 Mn5 O26 96.66(12) .
O21 Mn5 O26 87.91(12) .
O29 Mn5 O26 170.81(12) .
O28 Mn5 O26 89.56(12) .
O25 Mn5 O26 77.81(12) .
O27 Mn5 Mn4 41.15(9) .
O21 Mn5 Mn4 133.60(10) .
O29 Mn5 Mn4 39.84(8) .
O28 Mn5 Mn4 92.92(9) .
O25 Mn5 Mn4 96.42(8) .
O26 Mn5 Mn4 137.24(8) .
O27 Mn5 Mn2 36.40(9) .
O21 Mn5 Mn2 148.46(10) .
O29 Mn5 Mn2 93.34(8) .
O28 Mn5 Mn2 50.01(8) .
O25 Mn5 Mn2 128.97(8) .
O26 Mn5 Mn2 89.85(8) .
Mn4 Mn5 Mn2 60.80(2) .
O27 Mn5 Mn7 138.21(9) .
O21 Mn5 Mn7 37.82(10) .
O29 Mn5 Mn7 92.06(8) .
O28 Mn5 Mn7 135.81(9) .
O25 Mn5 Mn7 43.48(8) .
O26 Mn5 Mn7 83.78(8) .
Mn4 Mn5 Mn7 120.86(3) .
Mn2 Mn5 Mn7 171.09(3) .
O17 Mn6 O29 88.71(13) .
O17 Mn6 O19 174.09(14) .
O29 Mn6 O19 97.10(13) .
O17 Mn6 N4 83.22(15) .
O29 Mn6 N4 171.66(15) .
O19 Mn6 N4 90.93(15) .
O17 Mn6 O16 93.15(15) .
O29 Mn6 O16 93.59(12) .
O19 Mn6 O16 85.42(15) .
N4 Mn6 O16 84.78(13) .
O17 Mn6 O18 95.37(13) .
O29 Mn6 O18 103.60(12) .
O19 Mn6 O18 84.35(13) .
N4 Mn6 O18 79.36(13) .
O16 Mn6 O18 160.94(13) .
O18 Mn7 O22 179.43(14) .
O18 Mn7 O23 90.21(14) .
O22 Mn7 O23 89.69(14) .
O18 Mn7 O21 88.24(13) .
O22 Mn7 O21 91.88(13) .
O23 Mn7 O21 177.41(14) .
O18 Mn7 O25 97.76(12) .
O22 Mn7 O25 82.81(12) .
O23 Mn7 O25 100.78(13) .
O21 Mn7 O25 77.38(12) .
O18 Mn7 N5 98.67(15) .
O22 Mn7 N5 80.81(14) .
O23 Mn7 N5 104.31(15) .
O21 Mn7 N5 77.99(13) .
O25 Mn7 N5 149.80(14) .
O18 Mn7 Mn5 90.80(9) .
O22 Mn7 Mn5 89.62(9) .
O23 Mn7 Mn5 142.56(10) .
O21 Mn7 Mn5 35.44(8) .
O25 Mn7 Mn5 42.09(8) .
N5 Mn7 Mn5 112.51(11) .
O18 Mn7 Er1 139.08(10) .
O22 Mn7 Er1 41.48(9) .
O23 Mn7 Er1 86.45(10) .
O21 Mn7 Er1 93.37(9) .
O25 Mn7 Er1 43.48(8) .
N5 Mn7 Er1 121.67(11) .
Mn5 Mn7 Er1 68.90(2) .
C1 O1 Er1 139.4(4) .
C6 O3 Er1 137.3(3) .
C6 O4 Mn1 127.0(3) .
C11 O5 Mn1 116.9(3) .
C11 O5 Er1 130.3(3) .
Mn1 O5 Er1 107.11(13) .
C15 O6 Mn2 119.6(3) .
C15 O6 Mn1 108.3(3) .
Mn2 O6 Mn1 128.99(14) .
C16 O7 Mn1 125.7(3) .
C21 O9 Mn2 130.4(3) .
C21 O10 Mn3 132.4(3) .
C26 O11 Mn2 125.3(3) .
C26 O12 Mn4 130.7(3) .
C31 O13 Mn2 122.6(3) .
C31 O13 Mn3 108.9(3) .
Mn2 O13 Mn3 99.53(12) .
C31 O13 Mn4 113.7(3) .
Mn2 O13 Mn4 88.31(12) .
Mn3 O13 Mn4 122.66(12) .
C35 O14 Mn3 117.2(3) .
C36 O15 Mn4 131.5(3) .
C36 O16 Mn6 131.3(3) .
C41 O17 Mn6 116.6(3) .
C45 O18 Mn7 122.5(3) .
C45 O18 Mn6 106.1(3) .
Mn7 O18 Mn6 124.33(15) .
C46 O19 Mn6 131.7(3) .
C46 O20 Mn4 131.2(3) .
C51 O21 Mn5 133.7(3) .
C51 O21 Mn7 119.6(3) .
Mn5 O21 Mn7 106.74(15) .
C55 O22 Mn7 115.9(3) .
C55 O22 Er1 137.9(3) .
Mn7 O22 Er1 105.85(13) .
C56 O23 Mn7 125.4(3) .
C56 O24 Er1 137.6(3) .
Mn5 O25 Mn7 94.43(12) .
Mn5 O25 Er1 111.92(13) .
Mn7 O25 Er1 97.04(11) .
Mn1 O26 Mn5 127.25(14) .
Mn1 O26 Er1 98.89(12) .
Mn5 O26 Er1 103.43(11) .
Mn5 O27 Mn4 98.93(13) .
Mn5 O27 Mn2 108.65(14) .
Mn4 O27 Mn2 103.50(13) .
Mn5 O28 Mn3 128.96(15) .
Mn5 O28 Mn2 88.12(11) .
Mn3 O28 Mn2 92.44(11) .
Mn4 O29 Mn6 123.08(16) .
Mn4 O29 Mn5 95.96(13) .
Mn6 O29 Mn5 127.78(15) .
N2 O30 Mn3 91.4(3) .
N2 O31 Mn3 89.6(4) .
Er1 O33 H33D 120.1 .
Er1 O33 H33E 96.6 .
H33D O33 H33E 98.8 .
H34C O34 H34D 111.3 .
C12 N1 C13 109.4(4) .
C12 N1 C14 111.4(4) .
C13 N1 C14 111.0(4) .
C12 N1 Mn1 102.8(3) .
C13 N1 Mn1 113.3(3) .
C14 N1 Mn1 108.7(3) .
O31 N2 O30 127.4(5) .
O31 N2 O32 116.2(5) .
O30 N2 O32 116.4(5) .
C32 N3 C34 111.7(4) .
C32 N3 C33 110.1(4) .
C34 N3 C33 109.1(4) .
C32 N3 Mn3 107.7(3) .
C34 N3 Mn3 104.6(3) .
C33 N3 Mn3 113.5(3) .
C43 N4 C44 109.1(4) .
C43 N4 C42 108.7(4) .
C44 N4 C42 111.8(4) .
C43 N4 Mn6 114.9(3) .
C44 N4 Mn6 109.3(3) .
C42 N4 Mn6 103.0(3) .
C54 N5 C52 113.4(6) .
C54 N5 C53 112.0(5) .
C52 N5 C53 111.4(5) .
C54 N5 Mn7 102.7(3) .
C52 N5 Mn7 103.3(3) .
C53 N5 Mn7 113.5(4) .
O2 C1 O1 123.3(6) .
O2 C1 C2 118.1(6) .
O1 C1 C2 118.3(5) .
C3 C2 C5 110.1(5) .
C3 C2 C1 106.7(5) .
C5 C2 C1 110.3(5) .
C3 C2 C4 107.6(5) .
C5 C2 C4 110.7(5) .
C1 C2 C4 111.4(5) .
C2 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C2 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C2 C4 H4A 109.5 .
C2 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C2 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C2 C5 H5A 109.5 .
C2 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C2 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
O4 C6 O3 124.6(4) .
O4 C6 C7 116.0(5) .
O3 C6 C7 119.4(4) .
C8 C7 C9 109.1(5) .
C8 C7 C6 111.4(4) .
C9 C7 C6 106.8(4) .
C8 C7 C10 111.7(5) .
C9 C7 C10 108.0(5) .
C6 C7 C10 109.7(4) .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C7 C9 H9A 109.5 .
C7 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C7 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C7 C10 H10A 109.5 .
C7 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C7 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
O5 C11 C12 108.4(4) .
O5 C11 H11A 110.0 .
C12 C11 H11A 110.0 .
O5 C11 H11B 110.0 .
C12 C11 H11B 110.0 .
H11A C11 H11B 108.4 .
N1 C12 C11 110.4(4) .
N1 C12 H12A 109.6 .
C11 C12 H12A 109.6 .
N1 C12 H12B 109.6 .
C11 C12 H12B 109.6 .
H12A C12 H12B 108.1 .
N1 C13 H13A 109.5 .
N1 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
N1 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C15 C14 N1 111.1(4) .
C15 C14 H14A 109.4 .
N1 C14 H14A 109.4 .
C15 C14 H14B 109.4 .
N1 C14 H14B 109.4 .
H14A C14 H14B 108.0 .
O6 C15 C14 108.1(4) .
O6 C15 H15A 110.1 .
C14 C15 H15A 110.1 .
O6 C15 H15B 110.1 .
C14 C15 H15B 110.1 .
H15A C15 H15B 108.4 .
O8 C16 O7 124.7(5) .
O8 C16 C17 120.8(5) .
O7 C16 C17 114.5(4) .
C18 C17 C20 111.4(5) .
C18 C17 C16 107.7(5) .
C20 C17 C16 110.7(4) .
C18 C17 C19 110.4(5) .
C20 C17 C19 108.9(5) .
C16 C17 C19 107.6(4) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C17 C20 H20A 109.5 .
C17 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C17 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
O10 C21 O9 125.0(4) .
O10 C21 C22 119.9(5) .
O9 C21 C22 115.2(4) .
C24 C22 C25 111.0(6) .
C24 C22 C23 108.5(5) .
C25 C22 C23 110.1(6) .
C24 C22 C21 106.8(4) .
C25 C22 C21 110.0(5) .
C23 C22 C21 110.3(5) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C22 C25 H25A 109.5 .
C22 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C22 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
O11 C26 O12 125.5(4) .
O11 C26 C27 119.9(4) .
O12 C26 C27 114.6(4) .
C30 C27 C28 108.6(5) .
C30 C27 C29 113.4(6) .
C28 C27 C29 108.8(5) .
C30 C27 C26 106.3(4) .
C28 C27 C26 112.4(4) .
C29 C27 C26 107.5(4) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
O13 C31 C32 107.8(3) .
O13 C31 H31A 110.1 .
C32 C31 H31A 110.1 .
O13 C31 H31B 110.1 .
C32 C31 H31B 110.1 .
H31A C31 H31B 108.5 .
N3 C32 C31 112.6(4) .
N3 C32 H32A 109.1 .
C31 C32 H32A 109.1 .
N3 C32 H32B 109.1 .
C31 C32 H32B 109.1 .
H32A C32 H32B 107.8 .
N3 C33 H33A 109.5 .
N3 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
N3 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
N3 C34 C35 112.2(4) .
N3 C34 H34A 109.2 .
C35 C34 H34A 109.2 .
N3 C34 H34B 109.2 .
C35 C34 H34B 109.2 .
H34A C34 H34B 107.9 .
O14 C35 C34 110.1(4) .
O14 C35 H35A 109.6 .
C34 C35 H35A 109.6 .
O14 C35 H35B 109.6 .
C34 C35 H35B 109.6 .
H35A C35 H35B 108.2 .
O16 C36 O15 124.8(4) .
O16 C36 C37 119.0(4) .
O15 C36 C37 116.1(4) .
C38 C37 C40 109.4(5) .
C38 C37 C39 109.4(5) .
C40 C37 C39 110.5(5) .
C38 C37 C36 112.4(4) .
C40 C37 C36 105.6(4) .
C39 C37 C36 109.5(4) .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C37 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C37 C40 H40A 109.5 .
C37 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C37 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
O17 C41 C42 112.2(4) .
O17 C41 H41A 109.2 .
C42 C41 H41A 109.2 .
O17 C41 H41B 109.2 .
C42 C41 H41B 109.2 .
H41A C41 H41B 107.9 .
C41 C42 N4 107.8(4) .
C41 C42 H42A 110.2 .
N4 C42 H42A 110.2 .
C41 C42 H42B 110.2 .
N4 C42 H42B 110.2 .
H42A C42 H42B 108.5 .
N4 C43 H43A 109.5 .
N4 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
N4 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
N4 C44 C45 111.9(4) .
N4 C44 H44A 109.2 .
C45 C44 H44A 109.2 .
N4 C44 H44B 109.2 .
C45 C44 H44B 109.2 .
H44A C44 H44B 107.9 .
O18 C45 C44 107.1(4) .
O18 C45 H45A 110.3 .
C44 C45 H45A 110.3 .
O18 C45 H45B 110.3 .
C44 C45 H45B 110.3 .
H45A C45 H45B 108.6 .
O20 C46 O19 125.6(5) .
O20 C46 C47 119.1(4) .
O19 C46 C47 115.4(4) .
C48 C47 C49 110.1(5) .
C48 C47 C50 110.6(5) .
C49 C47 C50 109.3(5) .
C48 C47 C46 111.0(4) .
C49 C47 C46 107.7(4) .
C50 C47 C46 108.0(5) .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C47 C49 H49A 109.5 .
C47 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C47 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C47 C50 H50A 109.5 .
C47 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C47 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
O21 C51 C52 114.3(5) .
O21 C51 H51A 108.7 .
C52 C51 H51A 108.7 .
O21 C51 H51B 108.7 .
C52 C51 H51B 108.7 .
H51A C51 H51B 107.6 .
C51 C52 N5 120.4(5) .
C51 C52 H52A 107.2 .
N5 C52 H52A 107.2 .
C51 C52 H52B 107.2 .
N5 C52 H52B 107.2 .
H52A C52 H52B 106.9 .
N5 C53 H53A 109.5 .
N5 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
N5 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C55 C54 N5 116.4(5) .
C55 C54 H54A 108.2 .
N5 C54 H54A 108.2 .
C55 C54 H54B 108.2 .
N5 C54 H54B 108.2 .
H54A C54 H54B 107.3 .
O22 C55 C54 120.8(5) .
O22 C55 H55A 107.1 .
C54 C55 H55A 107.1 .
O22 C55 H55B 107.1 .
C54 C55 H55B 107.1 .
H55A C55 H55B 106.8 .
O24 C56 O23 124.5(5) .
O24 C56 C57 119.1(5) .
O23 C56 C57 116.4(5) .
C58 C57 C60 111.7(6) .
C58 C57 C59 109.3(6) .
C60 C57 C59 108.4(5) .
C58 C57 C56 111.3(5) .
C60 C57 C56 109.7(5) .
C59 C57 C56 106.3(5) .
C57 C58 H58A 109.5 .
C57 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C57 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C57 C59 H59A 109.5 .
C57 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C57 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C57 C60 H60A 109.5 .
C57 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C57 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
N6 C62 C61 176.0(11) .
N7 C63 C64 123(2) .
N7' C63' C64' 122(2) .
N7' C63' C63' 130(4) 2_675
C64' C63' C63' 105(3) 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O3 2.276(3) .
Er1 O1 2.294(3) .
Er1 O22 2.326(3) .
Er1 O5 2.333(3) .
Er1 O25 2.342(3) .
Er1 O24 2.365(3) .
Er1 O33 2.375(3) .
Er1 O26 2.538(3) .
Er1 Mn7 3.3783(9) .
Er1 Mn1 3.4124(10) .
Mn1 O5 1.897(3) .
Mn1 O26 1.923(3) .
Mn1 O7 1.940(3) .
Mn1 N1 2.117(4) .
Mn1 O4 2.173(3) .
Mn1 O6 2.206(3) .
Mn2 O6 1.878(3) .
Mn2 O9 1.931(3) .
Mn2 O27 1.933(3) .
Mn2 O13 1.953(3) .
Mn2 O11 2.146(3) .
Mn2 O28 2.365(3) .
Mn2 Mn4 3.0207(12) .
Mn2 Mn5 3.0860(10) .
Mn3 O28 2.163(3) .
Mn3 O10 2.190(3) .
Mn3 O14 2.218(3) .
Mn3 O13 2.323(3) .
Mn3 O30 2.328(5) .
Mn3 N3 2.352(4) .
Mn3 O31 2.379(5) .
Mn4 O29 1.850(3) .
Mn4 O27 1.914(3) .
Mn4 O12 1.952(3) .
Mn4 O15 1.953(3) .
Mn4 O20 2.188(3) .
Mn4 O13 2.363(3) .
Mn4 Mn5 2.8727(10) .
Mn5 O27 1.866(3) .
Mn5 O21 1.899(3) .
Mn5 O29 2.014(3) .
Mn5 O28 2.061(3) .
Mn5 O25 2.109(3) .
Mn5 O26 2.154(3) .
Mn5 Mn7 3.1363(10) .
Mn6 O17 1.866(3) .
Mn6 O29 1.869(3) .
Mn6 O19 1.973(3) .
Mn6 N4 2.125(4) .
Mn6 O16 2.221(3) .
Mn6 O18 2.254(3) .
Mn7 O18 1.889(3) .
Mn7 O22 1.896(3) .
Mn7 O23 1.947(3) .
Mn7 O21 2.008(3) .
Mn7 O25 2.164(3) .
Mn7 N5 2.294(4) .
O1 C1 1.263(6) .
O2 C1 1.206(7) .
O3 C6 1.275(6) .
O4 C6 1.270(5) .
O5 C11 1.436(5) .
O6 C15 1.406(5) .
O7 C16 1.293(5) .
O8 C16 1.243(5) .
O9 C21 1.283(6) .
O10 C21 1.245(5) .
O11 C26 1.234(5) .
O12 C26 1.295(5) .
O13 C31 1.445(5) .
O14 C35 1.417(5) .
O15 C36 1.255(5) .
O16 C36 1.229(5) .
O17 C41 1.413(6) .
O18 C45 1.428(5) .
O19 C46 1.269(5) .
O20 C46 1.240(5) .
O21 C51 1.380(6) .
O22 C55 1.347(6) .
O23 C56 1.287(6) .
O24 C56 1.256(6) .
O30 N2 1.159(6) .
O31 N2 1.123(6) .
O32 N2 1.337(5) .
O33 H33D 0.9001 .
O33 H33E 0.8422 .
O34 H34C 0.8966 .
O34 H34D 0.8168 .
N1 C12 1.486(6) .
N1 C13 1.489(6) .
N1 C14 1.499(6) .
N3 C32 1.472(6) .
N3 C34 1.474(6) .
N3 C33 1.476(6) .
N4 C43 1.471(6) .
N4 C44 1.484(6) .
N4 C42 1.496(6) .
N5 C54 1.457(6) .
N5 C52 1.458(7) .
N5 C53 1.486(6) .
N6 C62 1.193(12) .
C1 C2 1.533(7) .
C2 C3 1.481(8) .
C2 C5 1.515(7) .
C2 C4 1.535(8) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.528(6) .
C7 C8 1.507(7) .
C7 C9 1.525(7) .
C7 C10 1.537(7) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.519(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.485(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.543(7) .
C17 C18 1.505(7) .
C17 C20 1.513(7) .
C17 C19 1.546(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.538(6) .
C22 C24 1.512(7) .
C22 C25 1.515(8) .
C22 C23 1.526(8) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.525(6) .
C27 C30 1.489(8) .
C27 C28 1.504(7) .
C27 C29 1.510(8) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.511(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.500(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.545(6) .
C37 C38 1.516(7) .
C37 C40 1.520(7) .
C37 C39 1.539(7) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.489(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.495(7) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.546(7) .
C47 C48 1.531(7) .
C47 C49 1.532(7) .
C47 C50 1.532(7) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.395(7) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.371(7) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.532(7) .
C57 C58 1.501(8) .
C57 C60 1.519(8) .
C57 C59 1.528(8) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.360(12) .
C63 N7 1.264(17) .
C63 C64 1.32(3) .
C63' N7' 1.25(2) .
C63' C64' 1.41(2) .
C63' C63' 1.81(6) 2_675
