# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1495591'
_audit_update_record             
;
2016-08-29 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H126 Dy2 Mn8 N18 O38'
_chemical_formula_weight         2856.62

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.2955(10)
_cell_length_b                   14.4552(6)
_cell_length_c                   35.1699(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.4780(10)
_cell_angle_gamma                90
_cell_volume                     11300.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9628
_cell_measurement_theta_min      3.0702
_cell_measurement_theta_max      24.8303

_exptl_crystal_description       rodlike
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             5760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.254
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32988
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.049
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9857
_reflns_number_gt                6888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9857
_refine_ls_number_parameters     723
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.023
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2043(2) 0.9680(4) 0.22590(15) 0.0267(14) Uani 1 1 d . . . . .
H1 H 0.2207 1.0267 0.2203 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2063(2) 0.9394(4) 0.26328(15) 0.0304(15) Uani 1 1 d . . . . .
H2 H 0.2239 0.9775 0.2832 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1824(2) 0.8545(4) 0.27116(15) 0.0293(15) Uani 1 1 d . . . . .
H3 H 0.1833 0.8330 0.2967 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1572(2) 0.8008(4) 0.24155(14) 0.0238(13) Uani 1 1 d . . . . .
H4 H 0.1405 0.7419 0.2465 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1566(2) 0.8340(3) 0.20464(14) 0.0151(12) Uani 1 1 d . . . . .
C6 C 0.1345(2) 0.7788(3) 0.16972(13) 0.0151(12) Uani 1 1 d . . . . .
C7 C 0.0741(2) 0.7351(4) 0.17552(13) 0.0159(12) Uani 1 1 d . . . . .
C8 C 0.0265(2) 0.7886(4) 0.18612(15) 0.0297(14) Uani 1 1 d . . . . .
H8 H 0.0316 0.8532 0.1901 0.036 Uiso 1 1 calc R U . . .
C9 C -0.0281(2) 0.7477(4) 0.19088(16) 0.0364(16) Uani 1 1 d . . . . .
H9 H -0.0612 0.7835 0.1980 0.044 Uiso 1 1 calc R U . . .
C10 C -0.0338(2) 0.6546(4) 0.18521(15) 0.0327(15) Uani 1 1 d . . . . .
H10 H -0.0711 0.6247 0.1882 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0146(2) 0.6047(4) 0.17517(15) 0.0275(14) Uani 1 1 d . . . . .
H11 H 0.0102 0.5397 0.1719 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0936(2) 0.3822(4) 0.10911(15) 0.0247(13) Uani 1 1 d . . . . .
H12 H 0.1007 0.3549 0.1336 0.030 Uiso 1 1 calc R U . . .
C13 C 0.0687(2) 0.3285(4) 0.07977(16) 0.0283(14) Uani 1 1 d . . . . .
H13 H 0.0593 0.2653 0.0838 0.034 Uiso 1 1 calc R U . . .
C14 C 0.0579(2) 0.3681(4) 0.04488(16) 0.0280(14) Uani 1 1 d . . . . .
H14 H 0.0399 0.3332 0.0241 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0732(2) 0.4590(4) 0.03997(14) 0.0200(13) Uani 1 1 d . . . . .
H15 H 0.0659 0.4878 0.0158 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0994(2) 0.5083(3) 0.07065(14) 0.0167(12) Uani 1 1 d . . . . .
C17 C 0.1223(2) 0.6064(3) 0.06509(13) 0.0139(12) Uani 1 1 d . . . . .
C18 C 0.0708(2) 0.6742(3) 0.05427(13) 0.0133(12) Uani 1 1 d . . . . .
C19 C 0.0146(2) 0.6657(4) 0.06854(14) 0.0252(14) Uani 1 1 d . . . . .
H19 H 0.0064 0.6155 0.0848 0.030 Uiso 1 1 calc R U . . .
C20 C -0.0287(2) 0.7302(4) 0.05900(16) 0.0305(15) Uani 1 1 d . . . . .
H20 H -0.0674 0.7256 0.0684 0.037 Uiso 1 1 calc R U . . .
C22 C -0.0150(2) 0.8020(4) 0.03537(15) 0.0270(14) Uani 1 1 d . . . . .
H22 H -0.0443 0.8478 0.0281 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0409(2) 0.8062(4) 0.02266(14) 0.0203(13) Uani 1 1 d . . . . .
H23 H 0.0498 0.8563 0.0066 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1330(3) 0.4887(5) 0.22506(18) 0.0349(16) Uani 1 1 d . . . . .
C25 C 0.1036(4) 0.4372(5) 0.25662(18) 0.069(2) Uani 1 1 d . . . . .
H25A H 0.1340 0.4229 0.2774 0.104 Uiso 1 1 calc R U . . .
H25B H 0.0857 0.3796 0.2464 0.104 Uiso 1 1 calc R U . . .
H25C H 0.0721 0.4761 0.2663 0.104 Uiso 1 1 calc R U . . .
C26 C 0.2843(2) 0.5721(4) 0.13895(14) 0.0173(13) Uani 1 1 d . . . . .
C27 C 0.3465(2) 0.5302(4) 0.14139(16) 0.0351(16) Uani 1 1 d . . . . .
H27A H 0.3674 0.5492 0.1192 0.053 Uiso 1 1 calc R U . . .
H27B H 0.3432 0.4626 0.1418 0.053 Uiso 1 1 calc R U . . .
H27C H 0.3692 0.5514 0.1648 0.053 Uiso 1 1 calc R U . . .
C28 C 0.0896(3) 1.1204(5) 0.15371(18) 0.0401(17) Uani 1 1 d . . . . .
C29 C 0.0284(3) 1.1601(4) 0.1608(2) 0.079(3) Uani 1 1 d . . . . .
H29A H 0.0336 1.2204 0.1733 0.119 Uiso 1 1 calc R U . . .
H29B H 0.0077 1.1180 0.1773 0.119 Uiso 1 1 calc R U . . .
H29C H 0.0044 1.1674 0.1364 0.119 Uiso 1 1 calc R U . . .
C30 C 0.3557(2) 0.8327(4) 0.13383(14) 0.0244(14) Uani 1 1 d . . . . .
H30A H 0.3906 0.8351 0.1530 0.029 Uiso 1 1 calc R U . . .
H30B H 0.3556 0.7716 0.1212 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2983(2) 0.8445(4) 0.15334(13) 0.0190(13) Uani 1 1 d . . . . .
H31A H 0.2928 0.7910 0.1703 0.023 Uiso 1 1 calc R U . . .
H31B H 0.3009 0.9012 0.1692 0.023 Uiso 1 1 calc R U . . .
C32 C 0.3745(2) 0.9954(4) 0.12440(15) 0.0248(14) Uani 1 1 d . . . . .
H32A H 0.4186 1.0043 0.1278 0.030 Uiso 1 1 calc R U . . .
H32B H 0.3590 0.9942 0.1500 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3467(2) 1.0748(3) 0.10213(14) 0.0202(13) Uani 1 1 d . . . . .
H33A H 0.3503 1.1319 0.1177 0.024 Uiso 1 1 calc R U . . .
H33B H 0.3681 1.0848 0.0788 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4088(2) 0.8848(4) 0.08014(15) 0.0287(15) Uani 1 1 d . . . . .
H34A H 0.4461 0.8689 0.0959 0.034 Uiso 1 1 calc R U . . .
H34B H 0.4172 0.9404 0.0650 0.034 Uiso 1 1 calc R U . . .
C35 C 0.3926(2) 0.8062(4) 0.05348(13) 0.0211(13) Uani 1 1 d . . . . .
H35A H 0.4228 0.8016 0.0343 0.025 Uiso 1 1 calc R U . . .
H35B H 0.3934 0.7475 0.0680 0.025 Uiso 1 1 calc R U . . .
C36 C 0.2360(2) 1.1116(3) 0.01335(15) 0.0237(14) Uani 1 1 d . . . . .
H36A H 0.2340 1.1409 0.0387 0.028 Uiso 1 1 calc R U . . .
H36B H 0.2173 1.1543 -0.0061 0.028 Uiso 1 1 calc R U . . .
C37 C 0.3013(2) 1.0954(4) 0.00585(14) 0.0222(13) Uani 1 1 d . . . . .
H37A H 0.3055 1.0979 -0.0219 0.027 Uiso 1 1 calc R U . . .
H37B H 0.3265 1.1452 0.0181 0.027 Uiso 1 1 calc R U . . .
C38 C 0.1418(2) 1.0378(4) 0.02591(14) 0.0254(14) Uani 1 1 d . . . . .
H38A H 0.1156 0.9861 0.0165 0.030 Uiso 1 1 calc R U . . .
H38B H 0.1245 1.0956 0.0147 0.030 Uiso 1 1 calc R U . . .
C39 C 0.1412(2) 1.0429(3) 0.06819(13) 0.0198(13) Uani 1 1 d . . . . .
H39A H 0.1625 1.0995 0.0777 0.024 Uiso 1 1 calc R U . . .
H39B H 0.0992 1.0463 0.0753 0.024 Uiso 1 1 calc R U . . .
C40 C 0.1981(2) 0.9869(4) -0.02680(14) 0.0226(13) Uani 1 1 d . . . . .
H40A H 0.2367 0.9984 -0.0381 0.027 Uiso 1 1 calc R U . . .
H40B H 0.1663 1.0208 -0.0423 0.027 Uiso 1 1 calc R U . . .
C41 C 0.1846(2) 0.8861(3) -0.02886(13) 0.0164(12) Uani 1 1 d . . . . .
H41A H 0.1418 0.8756 -0.0246 0.020 Uiso 1 1 calc R U . . .
H41B H 0.1917 0.8624 -0.0545 0.020 Uiso 1 1 calc R U . . .
C42 C 0.2443(3) 0.2989(5) 0.1247(2) 0.059(2) Uani 1 1 d . . . . .
H42A H 0.2569 0.2590 0.1464 0.089 Uiso 1 1 calc R U . . .
H42B H 0.2076 0.2739 0.1114 0.089 Uiso 1 1 calc R U . . .
H42C H 0.2364 0.3614 0.1339 0.089 Uiso 1 1 calc R U . . .
C43 C 0.2922(3) 0.3024(4) 0.0984(2) 0.0461(19) Uani 1 1 d . . . . .
C46 C 0.9803(3) 0.9326(4) 0.11345(17) 0.0461(18) Uani 1 1 d . . . . .
H46A H 0.9470 0.8882 0.1101 0.069 Uiso 1 1 calc R U . . .
H46B H 0.9794 0.9631 0.1383 0.069 Uiso 1 1 calc R U . . .
H46C H 1.0186 0.9000 0.1122 0.069 Uiso 1 1 calc R U . . .
C47 C 0.9740(3) 1.0011(5) 0.0835(2) 0.0453(18) Uani 1 1 d . . . . .
Dy1 Dy 0.25955(2) 0.90896(2) 0.06045(2) 0.01283(8) Uani 1 1 d . . . . .
Mn1 Mn 0.17086(3) 0.95091(5) 0.14015(2) 0.01721(19) Uani 1 1 d . . . . .
Mn2 Mn 0.15125(3) 0.56514(5) 0.15507(2) 0.01623(19) Uani 1 1 d . . . . .
Mn3 Mn 0.20163(3) 0.73770(5) 0.11280(2) 0.01280(18) Uani 1 1 d . . . . .
Mn4 Mn 0.18727(3) 0.72183(5) 0.01694(2) 0.01269(18) Uani 1 1 d . . . . .
N1 N 0.17994(17) 0.9165(3) 0.19700(11) 0.0192(10) Uani 1 1 d . . . . .
N2 N 0.06843(17) 0.6437(3) 0.16973(11) 0.0192(10) Uani 1 1 d . . . . .
N3 N 0.10834(17) 0.4710(3) 0.10497(12) 0.0194(10) Uani 1 1 d . . . . .
N4 N 0.08410(17) 0.7438(3) 0.03148(11) 0.0161(10) Uani 1 1 d . . . . .
N5 N 0.36131(16) 0.9064(3) 0.10526(11) 0.0151(9) Uani 1 1 d . . . . .
N6 N 0.20220(16) 1.0243(3) 0.01231(11) 0.0149(10) Uani 1 1 d . . . . .
N7 N 0.3306(3) 0.3066(4) 0.0793(2) 0.069(2) Uani 1 1 d . . . . .
N9 N 0.9686(3) 1.0544(5) 0.05999(18) 0.071(2) Uani 1 1 d . . . . .
O1 O 0.12776(13) 0.8365(2) 0.13755(9) 0.0159(8) Uani 1 1 d . . . . .
O2 O 0.17940(13) 0.7128(2) 0.16430(8) 0.0135(8) Uani 1 1 d . . . . .
O3 O 0.12565(18) 0.4563(3) 0.19198(11) 0.0371(10) Uani 1 1 d . . . . .
O4 O 0.16043(18) 0.5621(3) 0.23292(11) 0.0444(11) Uani 1 1 d . . . . .
O5 O 0.09267(15) 1.0334(3) 0.14959(10) 0.0291(9) Uani 1 1 d . . . . .
O6 O 0.13248(19) 1.1752(3) 0.15225(13) 0.0555(13) Uani 1 1 d . . . . .
O7 O 0.22207(14) 1.0539(2) 0.14892(9) 0.0214(8) Uani 1 1 d . . . . .
H7A H 0.1955 1.0938 0.1533 0.026 Uiso 1 1 d R U . . .
O8 O 0.24286(14) 0.5267(2) 0.15266(9) 0.0229(9) Uani 1 1 d . . . . .
O9 O 0.27866(14) 0.6502(2) 0.12346(9) 0.0192(8) Uani 1 1 d . . . . .
O10 O 0.14866(13) 0.6373(2) 0.10026(8) 0.0146(8) Uani 1 1 d . . . . .
O11 O 0.16220(13) 0.6051(2) 0.03651(8) 0.0137(8) Uani 1 1 d . . . . .
O13 O 0.24822(13) 0.8514(2) 0.12566(8) 0.0142(8) Uani 1 1 d . . . . .
O14 O 0.28489(14) 1.0554(2) 0.09189(9) 0.0181(8) Uani 1 1 d . . . . .
H14A H 0.2673 1.0562 0.1125 0.022 Uiso 1 1 d R U . . .
O15 O 0.33463(13) 0.8194(2) 0.03468(8) 0.0145(8) Uani 1 1 d . . . . .
O16 O 0.32183(14) 1.0082(2) 0.02032(9) 0.0179(8) Uani 1 1 d . . . . .
H16A H 0.3387 0.9768 0.0037 0.022 Uiso 1 1 d R U . . .
O17 O 0.16977(13) 0.9640(2) 0.08511(9) 0.0167(8) Uani 1 1 d . . . . .
O18 O 0.22199(13) 0.8373(2) -0.00064(8) 0.0121(8) Uani 1 1 d . . . . .
O19 O 0.21356(13) 0.7690(2) 0.06370(8) 0.0139(8) Uani 1 1 d . . . . .
O20 O 0.18083(15) 0.6326(3) 0.30614(10) 0.0410(11) Uani 1 1 d . . . . .
H20A H 0.1766 0.6089 0.2840 0.049 Uiso 1 1 d R U . . .
H20B H 0.2106 0.6068 0.3185 0.049 Uiso 1 1 d R U . . .
C44A C 0.3203(8) 0.7718(11) 0.2925(4) 0.028(4) Uani 0.302(7) 1 d D U P A 1
H44A H 0.2881 0.8154 0.2973 0.042 Uiso 0.302(7) 1 calc R U P A 1
H44B H 0.3582 0.8055 0.2914 0.042 Uiso 0.302(7) 1 calc R U P A 1
H44C H 0.3244 0.7262 0.3132 0.042 Uiso 0.302(7) 1 calc R U P A 1
C45A C 0.3049(9) 0.7225(14) 0.2548(5) 0.028(4) Uani 0.302(7) 1 d D U P A 1
N8A N 0.2887(7) 0.6793(11) 0.2282(4) 0.028(4) Uani 0.302(7) 1 d D U P A 1
C44B C 0.3010(6) 0.7039(15) 0.2450(5) 0.146(4) Uani 0.698(7) 1 d D U P A 2
H44D H 0.2716 0.6738 0.2269 0.219 Uiso 0.698(7) 1 calc R U P A 2
H44E H 0.2941 0.7709 0.2445 0.219 Uiso 0.698(7) 1 calc R U P A 2
H44F H 0.2964 0.6804 0.2708 0.219 Uiso 0.698(7) 1 calc R U P A 2
C45B C 0.3643(6) 0.6834(12) 0.2340(5) 0.146(4) Uani 0.698(7) 1 d D U P A 2
N8B N 0.4096(6) 0.6603(10) 0.2284(4) 0.146(4) Uani 0.698(7) 1 d D U P A 2


_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 N1 1.340(6) . ?
C1 C2 1.376(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.336(6) . ?
C5 C6 1.515(6) . ?
C6 O1 1.404(5) . ?
C6 O2 1.407(5) . ?
C6 C7 1.516(6) . ?
C7 N2 1.342(6) . ?
C7 C8 1.387(7) . ?
C8 C9 1.375(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(7) . ?
C10 H10 0.9500 . ?
C11 N2 1.353(6) . ?
C11 H11 0.9500 . ?
C12 N3 1.335(6) . ?
C12 C13 1.374(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.358(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 N3 1.323(6) . ?
C16 C17 1.525(6) . ?
C17 O11 1.394(5) . ?
C17 O10 1.401(5) . ?
C17 C18 1.535(6) . ?
C18 N4 1.334(6) . ?
C18 C19 1.392(6) . ?
C19 C20 1.364(7) . ?
C19 H19 0.9500 . ?
C20 C22 1.379(7) . ?
C20 H20 0.9500 . ?
C22 C23 1.358(7) . ?
C22 H22 0.9500 . ?
C23 N4 1.338(6) . ?
C23 H23 0.9500 . ?
C24 O4 1.245(7) . ?
C24 O3 1.253(7) . ?
C24 C25 1.526(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O9 1.254(6) . ?
C26 O8 1.261(6) . ?
C26 C27 1.508(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O6 1.246(7) . ?
C28 O5 1.268(7) . ?
C28 C29 1.518(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N5 1.476(6) . ?
C30 C31 1.507(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O13 1.427(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N5 1.471(6) . ?
C32 C33 1.497(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O14 1.425(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N5 1.465(6) . ?
C34 C35 1.499(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O15 1.419(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N6 1.468(6) . ?
C36 C37 1.519(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O16 1.423(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 N6 1.476(6) . ?
C38 C39 1.490(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O17 1.415(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N6 1.474(6) . ?
C40 C41 1.489(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O18 1.431(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.468(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N7 1.130(8) . ?
C46 C47 1.443(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N9 1.130(8) . ?
Dy1 O19 2.275(3) . ?
Dy1 O15 2.353(3) . ?
Dy1 O17 2.379(3) . ?
Dy1 O14 2.434(3) . ?
Dy1 O13 2.471(3) . ?
Dy1 O18 2.472(3) . ?
Dy1 O16 2.507(3) . ?
Dy1 N6 2.635(4) . ?
Dy1 N5 2.660(4) . ?
Dy1 Mn3 3.3996(8) . ?
Dy1 Mn4 3.4454(7) . ?
Dy1 Mn4 3.5909(8) 7_565 ?
Mn1 O7 1.886(3) . ?
Mn1 O1 1.911(3) . ?
Mn1 O17 1.943(3) . ?
Mn1 N1 2.055(4) . ?
Mn1 O5 2.159(4) . ?
Mn1 O13 2.333(3) . ?
Mn1 H7A 2.1774 . ?
Mn2 O8 2.125(3) . ?
Mn2 O3 2.145(4) . ?
Mn2 O10 2.188(3) . ?
Mn2 O2 2.241(3) . ?
Mn2 N2 2.261(4) . ?
Mn2 N3 2.369(4) . ?
Mn2 Mn3 3.1550(10) . ?
Mn3 O19 1.825(3) . ?
Mn3 O10 1.901(3) . ?
Mn3 O2 1.948(3) . ?
Mn3 O13 1.977(3) . ?
Mn3 O9 2.143(3) . ?
Mn3 O1 2.394(3) . ?
Mn4 O19 1.834(3) . ?
Mn4 O11 1.921(3) . ?
Mn4 O15 1.937(3) 7_565 ?
Mn4 O18 1.960(3) . ?
Mn4 O18 2.309(3) 7_565 ?
Mn4 N4 2.416(4) . ?
Mn4 Mn4 3.2294(14) 7_565 ?
Mn4 Dy1 3.5909(8) 7_565 ?
O7 H7A 0.8501 . ?
O14 H14A 0.8495 . ?
O15 Mn4 1.937(3) 7_565 ?
O16 H16A 0.8500 . ?
O18 Mn4 2.309(3) 7_565 ?
O20 H20A 0.8501 . ?
O20 H20B 0.8498 . ?
C44A C45A 1.521(8) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A N8A 1.159(8) . ?
C44B C45B 1.523(8) . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B N8B 1.097(8) . ?

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
N1 C1 C2 122.6(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 114.5(4) . . ?
C4 C5 C6 123.8(5) . . ?
O1 C6 O2 109.0(4) . . ?
O1 C6 C5 110.4(4) . . ?
O2 C6 C5 106.1(4) . . ?
O1 C6 C7 108.4(4) . . ?
O2 C6 C7 112.7(4) . . ?
C5 C6 C7 110.3(4) . . ?
N2 C7 C8 121.7(5) . . ?
N2 C7 C6 117.6(4) . . ?
C8 C7 C6 120.7(5) . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N2 C11 C10 122.9(5) . . ?
N2 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N3 C12 C13 123.4(5) . . ?
N3 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C14 C13 C12 118.3(5) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 119.3(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N3 C16 C15 121.7(5) . . ?
N3 C16 C17 117.9(4) . . ?
C15 C16 C17 120.3(4) . . ?
O11 C17 O10 113.1(3) . . ?
O11 C17 C16 108.6(4) . . ?
O10 C17 C16 107.7(4) . . ?
O11 C17 C18 109.7(4) . . ?
O10 C17 C18 105.7(4) . . ?
C16 C17 C18 112.0(4) . . ?
N4 C18 C19 122.1(5) . . ?
N4 C18 C17 115.7(4) . . ?
C19 C18 C17 122.1(4) . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C22 118.4(5) . . ?
C19 C20 H20 120.8 . . ?
C22 C20 H20 120.8 . . ?
C23 C22 C20 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C20 C22 H22 120.5 . . ?
N4 C23 C22 123.8(5) . . ?
N4 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
O4 C24 O3 123.4(6) . . ?
O4 C24 C25 119.1(6) . . ?
O3 C24 C25 117.4(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O9 C26 O8 125.6(4) . . ?
O9 C26 C27 116.6(5) . . ?
O8 C26 C27 117.8(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 O5 125.3(6) . . ?
O6 C28 C29 118.0(6) . . ?
O5 C28 C29 116.8(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 110.4(4) . . ?
N5 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
N5 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
O13 C31 C30 110.1(4) . . ?
O13 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
O13 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.2 . . ?
N5 C32 C33 111.8(4) . . ?
N5 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N5 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
O14 C33 C32 109.5(4) . . ?
O14 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
O14 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
N5 C34 C35 112.9(4) . . ?
N5 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
N5 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
O15 C35 C34 110.8(4) . . ?
O15 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
O15 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N6 C36 C37 111.1(4) . . ?
N6 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
N6 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
O16 C37 C36 111.1(4) . . ?
O16 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
O16 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
N6 C38 C39 114.2(4) . . ?
N6 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
N6 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
O17 C39 C38 109.9(4) . . ?
O17 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
O17 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
N6 C40 C41 113.7(4) . . ?
N6 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
N6 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
O18 C41 C40 110.1(4) . . ?
O18 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
O18 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 C42 177.3(8) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 C46 179.4(8) . . ?
O19 Dy1 O15 82.35(11) . . ?
O19 Dy1 O17 83.32(11) . . ?
O15 Dy1 O17 165.51(11) . . ?
O19 Dy1 O14 147.15(11) . . ?
O15 Dy1 O14 120.43(10) . . ?
O17 Dy1 O14 73.50(11) . . ?
O19 Dy1 O13 64.83(10) . . ?
O15 Dy1 O13 107.42(10) . . ?
O17 Dy1 O13 67.95(10) . . ?
O14 Dy1 O13 84.74(10) . . ?
O19 Dy1 O18 63.09(10) . . ?
O15 Dy1 O18 68.74(10) . . ?
O17 Dy1 O18 102.67(10) . . ?
O14 Dy1 O18 144.13(10) . . ?
O13 Dy1 O18 127.82(10) . . ?
O19 Dy1 O16 143.97(10) . . ?
O15 Dy1 O16 69.87(11) . . ?
O17 Dy1 O16 122.20(10) . . ?
O14 Dy1 O16 68.85(10) . . ?
O13 Dy1 O16 144.74(10) . . ?
O18 Dy1 O16 85.15(10) . . ?
O19 Dy1 N6 113.39(11) . . ?
O15 Dy1 N6 115.13(11) . . ?
O17 Dy1 N6 69.09(11) . . ?
O14 Dy1 N6 79.96(11) . . ?
O13 Dy1 N6 136.88(11) . . ?
O18 Dy1 N6 65.94(11) . . ?
O16 Dy1 N6 62.52(11) . . ?
O19 Dy1 N5 108.95(11) . . ?
O15 Dy1 N5 67.73(11) . . ?
O17 Dy1 N5 119.45(11) . . ?
O14 Dy1 N5 65.54(11) . . ?
O13 Dy1 N5 65.78(11) . . ?
O18 Dy1 N5 136.43(11) . . ?
O16 Dy1 N5 81.79(11) . . ?
N6 Dy1 N5 137.58(12) . . ?
O19 Dy1 Mn3 29.95(7) . . ?
O15 Dy1 Mn3 96.87(8) . . ?
O17 Dy1 Mn3 71.34(8) . . ?
O14 Dy1 Mn3 118.15(8) . . ?
O13 Dy1 Mn3 35.05(7) . . ?
O18 Dy1 Mn3 92.77(7) . . ?
O16 Dy1 Mn3 166.44(7) . . ?
N6 Dy1 Mn3 128.54(8) . . ?
N5 Dy1 Mn3 90.65(9) . . ?
O19 Dy1 Mn4 29.20(7) . . ?
O15 Dy1 Mn4 73.68(7) . . ?
O17 Dy1 Mn4 92.67(8) . . ?
O14 Dy1 Mn4 165.57(7) . . ?
O13 Dy1 Mn4 93.98(7) . . ?
O18 Dy1 Mn4 33.89(7) . . ?
O16 Dy1 Mn4 117.36(7) . . ?
N6 Dy1 Mn4 91.41(8) . . ?
N5 Dy1 Mn4 126.87(9) . . ?
Mn3 Dy1 Mn4 58.974(17) . . ?
O19 Dy1 Mn4 75.32(8) . 7_565 ?
O15 Dy1 Mn4 29.70(7) . 7_565 ?
O17 Dy1 Mn4 142.11(7) . 7_565 ?
O14 Dy1 Mn4 136.35(8) . 7_565 ?
O13 Dy1 Mn4 126.14(7) . 7_565 ?
O18 Dy1 Mn4 39.63(7) . 7_565 ?
O16 Dy1 Mn4 69.15(7) . 7_565 ?
N6 Dy1 Mn4 91.05(9) . 7_565 ?
N5 Dy1 Mn4 97.17(8) . 7_565 ?
Mn3 Dy1 Mn4 100.893(18) . 7_565 ?
Mn4 Dy1 Mn4 54.59(2) . 7_565 ?
O7 Mn1 O1 170.42(14) . . ?
O7 Mn1 O17 92.67(13) . . ?
O1 Mn1 O17 93.97(13) . . ?
O7 Mn1 N1 91.11(15) . . ?
O1 Mn1 N1 81.25(15) . . ?
O17 Mn1 N1 170.18(15) . . ?
O7 Mn1 O5 91.41(14) . . ?
O1 Mn1 O5 94.39(14) . . ?
O17 Mn1 O5 98.75(13) . . ?
N1 Mn1 O5 90.20(15) . . ?
O7 Mn1 O13 94.24(13) . . ?
O1 Mn1 O13 80.40(12) . . ?
O17 Mn1 O13 78.13(12) . . ?
N1 Mn1 O13 92.56(13) . . ?
O5 Mn1 O13 173.66(12) . . ?
O7 Mn1 Dy1 84.15(10) . . ?
O1 Mn1 Dy1 96.98(10) . . ?
O17 Mn1 Dy1 37.52(9) . . ?
N1 Mn1 Dy1 134.21(11) . . ?
O5 Mn1 Dy1 135.30(10) . . ?
O13 Mn1 Dy1 42.85(7) . . ?
O7 Mn1 H7A 22.7 . . ?
O1 Mn1 H7A 161.5 . . ?
O17 Mn1 H7A 95.9 . . ?
N1 Mn1 H7A 91.1 . . ?
O5 Mn1 H7A 68.7 . . ?
O13 Mn1 H7A 116.9 . . ?
Dy1 Mn1 H7A 100.4 . . ?
O8 Mn2 O3 97.71(14) . . ?
O8 Mn2 O10 92.81(12) . . ?
O3 Mn2 O10 153.18(13) . . ?
O8 Mn2 O2 89.77(12) . . ?
O3 Mn2 O2 134.08(13) . . ?
O10 Mn2 O2 70.22(11) . . ?
O8 Mn2 N2 160.94(14) . . ?
O3 Mn2 N2 88.27(15) . . ?
O10 Mn2 N2 89.75(13) . . ?
O2 Mn2 N2 73.34(13) . . ?
O8 Mn2 N3 98.83(13) . . ?
O3 Mn2 N3 85.26(15) . . ?
O10 Mn2 N3 68.73(13) . . ?
O2 Mn2 N3 138.36(13) . . ?
N2 Mn2 N3 99.70(14) . . ?
O8 Mn2 Mn3 79.02(9) . . ?
O3 Mn2 Mn3 170.51(11) . . ?
O10 Mn2 Mn3 36.31(8) . . ?
O2 Mn2 Mn3 37.75(8) . . ?
N2 Mn2 Mn3 92.15(11) . . ?
N3 Mn2 Mn3 104.00(10) . . ?
O19 Mn3 O10 95.93(13) . . ?
O19 Mn3 O2 172.79(13) . . ?
O10 Mn3 O2 82.89(13) . . ?
O19 Mn3 O13 84.14(13) . . ?
O10 Mn3 O13 173.29(13) . . ?
O2 Mn3 O13 96.20(12) . . ?
O19 Mn3 O9 97.93(13) . . ?
O10 Mn3 O9 93.70(13) . . ?
O2 Mn3 O9 89.25(13) . . ?
O13 Mn3 O9 92.94(12) . . ?
O19 Mn3 O1 110.58(12) . . ?
O10 Mn3 O1 96.15(12) . . ?
O2 Mn3 O1 62.62(11) . . ?
O13 Mn3 O1 77.60(12) . . ?
O9 Mn3 O1 148.58(12) . . ?
O19 Mn3 Mn2 136.50(10) . . ?
O10 Mn3 Mn2 42.96(9) . . ?
O2 Mn3 Mn2 44.78(9) . . ?
O13 Mn3 Mn2 138.52(9) . . ?
O9 Mn3 Mn2 76.15(9) . . ?
O1 Mn3 Mn2 91.14(8) . . ?
O19 Mn3 Dy1 38.50(9) . . ?
O10 Mn3 Dy1 133.28(9) . . ?
O2 Mn3 Dy1 140.62(9) . . ?
O13 Mn3 Dy1 45.88(9) . . ?
O9 Mn3 Dy1 101.06(9) . . ?
O1 Mn3 Dy1 93.65(8) . . ?
Mn2 Mn3 Dy1 174.36(3) . . ?
O19 Mn4 O11 94.97(13) . . ?
O19 Mn4 O15 174.06(14) . 7_565 ?
O11 Mn4 O15 90.37(13) . 7_565 ?
O19 Mn4 O18 81.95(13) . . ?
O11 Mn4 O18 173.54(12) . . ?
O15 Mn4 O18 92.47(13) 7_565 . ?
O19 Mn4 O18 97.77(12) . 7_565 ?
O11 Mn4 O18 92.81(12) . 7_565 ?
O15 Mn4 O18 79.34(12) 7_565 7_565 ?
O18 Mn4 O18 82.03(12) . 7_565 ?
O19 Mn4 N4 90.25(13) . . ?
O11 Mn4 N4 74.42(13) . . ?
O15 Mn4 N4 93.69(13) 7_565 . ?
O18 Mn4 N4 111.15(13) . . ?
O18 Mn4 N4 165.52(12) 7_565 . ?
O19 Mn4 Mn4 90.68(10) . 7_565 ?
O11 Mn4 Mn4 129.65(10) . 7_565 ?
O15 Mn4 Mn4 83.91(9) 7_565 7_565 ?
O18 Mn4 Mn4 45.09(9) . 7_565 ?
O18 Mn4 Mn4 36.94(8) 7_565 7_565 ?
N4 Mn4 Mn4 155.69(10) . 7_565 ?
O19 Mn4 Dy1 37.26(9) . . ?
O11 Mn4 Dy1 132.01(9) . . ?
O15 Mn4 Dy1 137.12(10) 7_565 . ?
O18 Mn4 Dy1 44.69(9) . . ?
O18 Mn4 Dy1 90.70(8) 7_565 . ?
N4 Mn4 Dy1 102.87(9) . . ?
Mn4 Mn4 Dy1 65.00(2) 7_565 . ?
O19 Mn4 Dy1 140.73(10) . 7_565 ?
O11 Mn4 Dy1 86.08(9) . 7_565 ?
O15 Mn4 Dy1 37.00(9) 7_565 7_565 ?
O18 Mn4 Dy1 92.70(9) . 7_565 ?
O18 Mn4 Dy1 43.07(7) 7_565 7_565 ?
N4 Mn4 Dy1 127.29(9) . 7_565 ?
Mn4 Mn4 Dy1 60.41(2) 7_565 7_565 ?
Dy1 Mn4 Dy1 125.41(2) . 7_565 ?
C5 N1 C1 119.0(4) . . ?
C5 N1 Mn1 113.7(3) . . ?
C1 N1 Mn1 127.3(4) . . ?
C7 N2 C11 117.6(4) . . ?
C7 N2 Mn2 117.4(3) . . ?
C11 N2 Mn2 124.9(4) . . ?
C16 N3 C12 118.1(4) . . ?
C16 N3 Mn2 117.9(3) . . ?
C12 N3 Mn2 124.0(3) . . ?
C18 N4 C23 117.2(4) . . ?
C18 N4 Mn4 106.7(3) . . ?
C23 N4 Mn4 136.0(3) . . ?
C34 N5 C32 109.5(4) . . ?
C34 N5 C30 111.1(4) . . ?
C32 N5 C30 110.1(4) . . ?
C34 N5 Dy1 105.6(3) . . ?
C32 N5 Dy1 113.0(3) . . ?
C30 N5 Dy1 107.4(3) . . ?
C36 N6 C40 109.4(4) . . ?
C36 N6 C38 110.9(4) . . ?
C40 N6 C38 111.1(4) . . ?
C36 N6 Dy1 107.8(3) . . ?
C40 N6 Dy1 111.1(3) . . ?
C38 N6 Dy1 106.5(3) . . ?
C6 O1 Mn1 117.0(3) . . ?
C6 O1 Mn3 84.6(2) . . ?
Mn1 O1 Mn3 100.13(13) . . ?
C6 O2 Mn3 103.7(3) . . ?
C6 O2 Mn2 118.1(3) . . ?
Mn3 O2 Mn2 97.47(13) . . ?
C24 O3 Mn2 105.4(4) . . ?
C28 O5 Mn1 128.1(4) . . ?
Mn1 O7 H7A 98.2 . . ?
C26 O8 Mn2 127.9(3) . . ?
C26 O9 Mn3 131.3(3) . . ?
C17 O10 Mn3 131.2(3) . . ?
C17 O10 Mn2 127.3(3) . . ?
Mn3 O10 Mn2 100.73(13) . . ?
C17 O11 Mn4 117.8(3) . . ?
C31 O13 Mn3 117.9(3) . . ?
C31 O13 Mn1 116.5(3) . . ?
Mn3 O13 Mn1 100.28(12) . . ?
C31 O13 Dy1 121.7(3) . . ?
Mn3 O13 Dy1 99.07(11) . . ?
Mn1 O13 Dy1 97.22(11) . . ?
C33 O14 Dy1 118.1(3) . . ?
C33 O14 H14A 106.5 . . ?
Dy1 O14 H14A 107.0 . . ?
C35 O15 Mn4 123.3(3) . 7_565 ?
C35 O15 Dy1 123.0(3) . . ?
Mn4 O15 Dy1 113.30(13) 7_565 . ?
C37 O16 Dy1 122.1(3) . . ?
C37 O16 H16A 112.0 . . ?
Dy1 O16 H16A 112.0 . . ?
C39 O17 Mn1 117.9(3) . . ?
C39 O17 Dy1 118.7(3) . . ?
Mn1 O17 Dy1 112.66(13) . . ?
C41 O18 Mn4 114.6(3) . . ?
C41 O18 Mn4 119.0(3) . 7_565 ?
Mn4 O18 Mn4 97.97(12) . 7_565 ?
C41 O18 Dy1 122.4(3) . . ?
Mn4 O18 Dy1 101.42(12) . . ?
Mn4 O18 Dy1 97.30(10) 7_565 . ?
Mn3 O19 Mn4 134.17(17) . . ?
Mn3 O19 Dy1 111.55(14) . . ?
Mn4 O19 Dy1 113.53(14) . . ?
H20A O20 H20B 108.5 . . ?
C45A C44A H44A 109.5 . . ?
C45A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C45A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
N8A C45A C44A 172(2) . . ?
C45B C44B H44D 109.5 . . ?
C45B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C45B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
N8B C45B C44B 172(2) . . ?

_refine_diff_density_max         1.042
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.125


# start Validation Reply Form

_vrf_PLAT910_1                   
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          17 Note 
RESPONSE: Theta min = 3.0702 deg. The theta value of the missing reflections 
are less than 3.0702 deg. and therefore reflections 
were excluded.                                           
;
# end Validation Reply Form

#===END

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1495592'
_audit_update_record             
;
2016-08-29 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H126 Mn8 N18 O38 Tb2'
_chemical_formula_weight         2849.46

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.2950(11)
_cell_length_b                   14.4491(8)
_cell_length_c                   35.1815(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.4410(10)
_cell_angle_gamma                90
_cell_volume                     11299.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      3.0686
_cell_measurement_theta_max      25.3807

_exptl_crystal_description       rodlike
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             5752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.184
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43935
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.225
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9786
_reflns_number_gt                7454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+49.1140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9786
_refine_ls_number_parameters     731
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.022
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0411(2) 0.6936(4) 0.02251(15) 0.0258(13) Uani 1 1 d . . . . .
H1 H 0.0502 0.6433 0.0066 0.031 Uiso 1 1 calc R U . . .
C2 C -0.0154(2) 0.6985(4) 0.03527(16) 0.0307(14) Uani 1 1 d . . . . .
H2 H -0.0448 0.6531 0.0279 0.037 Uiso 1 1 calc R U . . .
C3 C -0.0288(2) 0.7699(4) 0.05894(16) 0.0325(14) Uani 1 1 d . . . . .
H3 H -0.0674 0.7742 0.0684 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0144(2) 0.8348(4) 0.06864(15) 0.0257(13) Uani 1 1 d . . . . .
H4 H 0.0061 0.8849 0.0849 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0705(2) 0.8264(3) 0.05450(13) 0.0181(11) Uani 1 1 d . . . . .
C6 C 0.1224(2) 0.8934(3) 0.06552(14) 0.0175(11) Uani 1 1 d . . . . .
C7 C 0.0999(2) 0.9922(3) 0.07035(14) 0.0164(11) Uani 1 1 d . . . . .
C8 C 0.0735(2) 1.0415(4) 0.03984(15) 0.0242(12) Uani 1 1 d . . . . .
H8 H 0.0662 1.0126 0.0157 0.029 Uiso 1 1 calc R U . . .
C9 C 0.0578(2) 1.1321(4) 0.04460(16) 0.0295(14) Uani 1 1 d . . . . .
H9 H 0.0398 1.1667 0.0238 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0682(2) 1.1722(4) 0.07970(17) 0.0319(14) Uani 1 1 d . . . . .
H10 H 0.0588 1.2355 0.0834 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0925(2) 1.1193(4) 0.10956(16) 0.0277(13) Uani 1 1 d . . . . .
H11 H 0.0984 1.1467 0.1341 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0145(2) 0.8955(4) 0.17538(16) 0.0300(14) Uani 1 1 d . . . . .
H12 H 0.0100 0.9604 0.1719 0.036 Uiso 1 1 calc R U . . .
C13 C -0.0340(3) 0.8462(4) 0.18548(17) 0.0398(16) Uani 1 1 d . . . . .
H13 H -0.0711 0.8763 0.1887 0.048 Uiso 1 1 calc R U . . .
C14 C -0.0283(3) 0.7528(4) 0.19084(18) 0.0418(16) Uani 1 1 d . . . . .
H14 H -0.0615 0.7169 0.1977 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0269(2) 0.7113(4) 0.18609(16) 0.0334(14) Uani 1 1 d . . . . .
H15 H 0.0323 0.6468 0.1902 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0737(2) 0.7657(4) 0.17532(14) 0.0194(12) Uani 1 1 d . . . . .
C17 C 0.1345(2) 0.7219(3) 0.16972(13) 0.0174(11) Uani 1 1 d . . . . .
C18 C 0.1564(2) 0.6661(3) 0.20479(14) 0.0177(11) Uani 1 1 d . . . . .
C19 C 0.1567(2) 0.7001(4) 0.24149(14) 0.0272(13) Uani 1 1 d . . . . .
H19 H 0.1400 0.7591 0.2463 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1821(3) 0.6460(4) 0.27111(16) 0.0360(15) Uani 1 1 d . . . . .
H20 H 0.1828 0.6675 0.2967 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2060(3) 0.5620(4) 0.26344(16) 0.0344(15) Uani 1 1 d . . . . .
H21 H 0.2235 0.5245 0.2835 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2045(2) 0.5323(4) 0.22635(16) 0.0330(14) Uani 1 1 d . . . . .
H22 H 0.2214 0.4738 0.2210 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1331(3) 1.0121(4) 0.22543(18) 0.0368(15) Uani 1 1 d . . . . .
C24 C 0.1047(4) 1.0646(5) 0.2566(2) 0.075(3) Uani 1 1 d . . . . .
H24A H 0.0791 1.0226 0.2701 0.113 Uiso 1 1 calc R U . . .
H24B H 0.0803 1.1154 0.2453 0.113 Uiso 1 1 calc R U . . .
H24C H 0.1363 1.0896 0.2746 0.113 Uiso 1 1 calc R U . . .
C25 C 0.2847(2) 0.9284(4) 0.13880(14) 0.0201(12) Uani 1 1 d . . . . .
C26 C 0.3468(3) 0.9714(5) 0.14130(19) 0.0438(17) Uani 1 1 d D . . . .
C27 C 0.0894(3) 0.3797(4) 0.15472(18) 0.0439(17) Uani 1 1 d . . . . .
C28 C 0.0285(3) 0.3402(5) 0.1616(3) 0.081(3) Uani 1 1 d . . . . .
H28A H 0.0043 0.3343 0.1372 0.121 Uiso 1 1 calc R U . . .
H28B H 0.0080 0.3815 0.1785 0.121 Uiso 1 1 calc R U . . .
H28C H 0.0335 0.2790 0.1735 0.121 Uiso 1 1 calc R U . . .
C29 C 0.1841(2) 0.6127(3) -0.02876(14) 0.0201(12) Uani 1 1 d . . . . .
H29A H 0.1905 0.6367 -0.0545 0.024 Uiso 1 1 calc R U . . .
H29B H 0.1413 0.6224 -0.0241 0.024 Uiso 1 1 calc R U . . .
C30 C 0.1982(2) 0.5125(4) -0.02704(15) 0.0262(13) Uani 1 1 d . . . . .
H30A H 0.2371 0.5018 -0.0380 0.031 Uiso 1 1 calc R U . . .
H30B H 0.1668 0.4784 -0.0428 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3009(2) 0.4038(3) 0.00564(15) 0.0246(12) Uani 1 1 d . . . . .
H31A H 0.3262 0.3537 0.0175 0.029 Uiso 1 1 calc R U . . .
H31B H 0.3045 0.4019 -0.0222 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2351(2) 0.3881(3) 0.01385(16) 0.0268(13) Uani 1 1 d . . . . .
H32A H 0.2161 0.3446 -0.0052 0.032 Uiso 1 1 calc R U . . .
H32B H 0.2336 0.3598 0.0394 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1412(2) 0.4560(4) 0.06864(15) 0.0244(12) Uani 1 1 d . . . . .
H33A H 0.0993 0.4519 0.0760 0.029 Uiso 1 1 calc R U . . .
H33B H 0.1629 0.3997 0.0780 0.029 Uiso 1 1 calc R U . . .
C34 C 0.1412(2) 0.4616(4) 0.02607(15) 0.0301(14) Uani 1 1 d . . . . .
H34A H 0.1236 0.4040 0.0148 0.036 Uiso 1 1 calc R U . . .
H34B H 0.1152 0.5137 0.0168 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3467(2) 0.4241(3) 0.10237(14) 0.0236(12) Uani 1 1 d . . . . .
H35A H 0.3681 0.4144 0.0790 0.028 Uiso 1 1 calc R U . . .
H35B H 0.3507 0.3671 0.1179 0.028 Uiso 1 1 calc R U . . .
C36 C 0.3744(2) 0.5042(4) 0.12464(16) 0.0299(14) Uani 1 1 d . . . . .
H36A H 0.3587 0.5055 0.1502 0.036 Uiso 1 1 calc R U . . .
H36B H 0.4185 0.4953 0.1281 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3931(2) 0.6927(4) 0.05347(14) 0.0237(13) Uani 1 1 d . . . . .
H37A H 0.3944 0.7516 0.0679 0.028 Uiso 1 1 calc R U . . .
H37B H 0.4230 0.6967 0.0341 0.028 Uiso 1 1 calc R U . . .
C38 C 0.4095(2) 0.6148(4) 0.08011(15) 0.0276(13) Uani 1 1 d . . . . .
H38A H 0.4181 0.5591 0.0651 0.033 Uiso 1 1 calc R U . . .
H38B H 0.4466 0.6312 0.0959 0.033 Uiso 1 1 calc R U . . .
C39 C 0.2986(2) 0.6567(4) 0.15366(14) 0.0202(12) Uani 1 1 d . . . . .
H39A H 0.3011 0.6011 0.1701 0.024 Uiso 1 1 calc R U . . .
H39B H 0.2932 0.7114 0.1700 0.024 Uiso 1 1 calc R U . . .
C40 C 0.3556(2) 0.6667(4) 0.13406(15) 0.0258(13) Uani 1 1 d . . . . .
H40A H 0.3560 0.7277 0.1213 0.031 Uiso 1 1 calc R U . . .
H40B H 0.3905 0.6641 0.1532 0.031 Uiso 1 1 calc R U . . .
C41 C 0.2446(3) 0.2019(5) 0.1239(2) 0.066(2) Uani 1 1 d . . . . .
H41A H 0.2335 0.1391 0.1312 0.099 Uiso 1 1 calc R U . . .
H41B H 0.2095 0.2330 0.1112 0.099 Uiso 1 1 calc R U . . .
H41C H 0.2588 0.2368 0.1468 0.099 Uiso 1 1 calc R U . . .
C42 C 0.2916(3) 0.1971(4) 0.0984(2) 0.0472(18) Uani 1 1 d . . . . .
C43 C 0.9808(3) 0.5663(5) 0.11360(19) 0.0496(18) Uani 1 1 d . . . . .
H43A H 0.9467 0.6092 0.1113 0.074 Uiso 1 1 calc R U . . .
H43B H 1.0183 0.6010 0.1117 0.074 Uiso 1 1 calc R U . . .
H43C H 0.9820 0.5348 0.1383 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9743(3) 0.4981(6) 0.0831(2) 0.0536(19) Uani 1 1 d . . . . .
C45A C 0.5894(7) 0.8584(14) 0.2634(7) 0.104(5) Uani 0.543(19) 1 d D U P A 1
H45A H 0.5925 0.8860 0.2889 0.156 Uiso 0.543(19) 1 calc R U P A 1
H45B H 0.5532 0.8198 0.2603 0.156 Uiso 0.543(19) 1 calc R U P A 1
H45C H 0.5869 0.9076 0.2442 0.156 Uiso 0.543(19) 1 calc R U P A 1
C46A C 0.6429(7) 0.8008(14) 0.2587(6) 0.104(5) Uani 0.543(19) 1 d D U P A 1
C45B C 0.5986(7) 0.8226(15) 0.2801(6) 0.087(5) Uani 0.457(19) 1 d D U P A 2
H45D H 0.5847 0.7598 0.2734 0.130 Uiso 0.457(19) 1 calc R U P A 2
H45E H 0.5739 0.8677 0.2651 0.130 Uiso 0.457(19) 1 calc R U P A 2
H45F H 0.5951 0.8335 0.3073 0.130 Uiso 0.457(19) 1 calc R U P A 2
C46B C 0.6615(8) 0.8326(15) 0.2716(7) 0.087(5) Uani 0.457(19) 1 d D U P A 2
H26A H 0.344(3) 1.019(3) 0.1212(13) 0.130 Uiso 1 1 d D U . . .
H26B H 0.359(3) 1.001(4) 0.1658(10) 0.130 Uiso 1 1 d D U . . .
H26C H 0.378(2) 0.927(4) 0.1356(18) 0.130 Uiso 1 1 d D U . . .
Mn1 Mn 0.18713(3) 0.77849(5) 0.01702(2) 0.01349(17) Uani 1 1 d . . . . .
Mn2 Mn 0.15107(3) 0.93587(5) 0.15510(2) 0.01830(18) Uani 1 1 d . . . . .
Mn3 Mn 0.20163(3) 0.76297(5) 0.11287(2) 0.01404(17) Uani 1 1 d . . . . .
Mn4 Mn 0.17075(3) 0.54892(5) 0.14041(2) 0.01899(18) Uani 1 1 d . . . . .
N1 N 0.08418(17) 0.7567(3) 0.03147(11) 0.0182(9) Uani 1 1 d . . . . .
N2 N 0.10825(17) 1.0303(3) 0.10529(12) 0.0213(10) Uani 1 1 d . . . . .
N3 N 0.06821(18) 0.8573(3) 0.17011(11) 0.0215(10) Uani 1 1 d . . . . .
N4 N 0.17989(18) 0.5835(3) 0.19729(12) 0.0227(10) Uani 1 1 d . . . . .
N5 N 0.20158(17) 0.4748(3) 0.01250(11) 0.0181(10) Uani 1 1 d . . . . .
N6 N 0.36138(17) 0.5928(3) 0.10547(11) 0.0185(9) Uani 1 1 d . . . . .
N7 N 0.3299(3) 0.1944(4) 0.0791(2) 0.073(2) Uani 1 1 d . . . . .
N8 N 0.9687(3) 0.4446(5) 0.0600(2) 0.082(2) Uani 1 1 d . . . . .
N9A N 0.6931(7) 0.7794(12) 0.2483(5) 0.104(5) Uani 0.543(19) 1 d D U P A 1
N9B N 0.7151(7) 0.8225(13) 0.2706(6) 0.087(5) Uani 0.457(19) 1 d D U P A 2
O1 O 0.16204(13) 0.8954(2) 0.03657(9) 0.0151(7) Uani 1 1 d . . . . .
O2 O 0.14863(14) 0.8636(2) 0.10024(9) 0.0171(8) Uani 1 1 d . . . . .
O3 O 0.17920(14) 0.7876(2) 0.16416(9) 0.0161(7) Uani 1 1 d . . . . .
O4 O 0.12748(14) 0.6636(2) 0.13760(9) 0.0173(8) Uani 1 1 d . . . . .
O5 O 0.1248(2) 1.0454(3) 0.19201(12) 0.0448(11) Uani 1 1 d . . . . .
O6 O 0.1610(2) 0.9399(3) 0.23276(12) 0.0500(12) Uani 1 1 d . . . . .
O7 O 0.24284(15) 0.9744(2) 0.15246(10) 0.0262(9) Uani 1 1 d . . . . .
O8 O 0.27878(14) 0.8503(2) 0.12356(9) 0.0213(8) Uani 1 1 d . . . . .
O9 O 0.09261(16) 0.4662(3) 0.15027(11) 0.0329(9) Uani 1 1 d . . . . .
O10 O 0.1328(2) 0.3252(3) 0.15341(15) 0.0623(14) Uani 1 1 d . . . . .
O11 O 0.22177(13) 0.6621(2) -0.00075(8) 0.0136(7) Uani 1 1 d . . . . .
O12 O 0.32181(14) 0.4907(2) 0.02025(9) 0.0197(8) Uani 1 1 d . . . . .
H12A H 0.3386 0.5219 0.0036 0.024 Uiso 1 1 d R U . . .
O13 O 0.16939(14) 0.5355(2) 0.08546(9) 0.0189(8) Uani 1 1 d . . . . .
O14 O 0.28483(14) 0.4426(2) 0.09224(9) 0.0203(8) Uani 1 1 d . . . . .
H14A H 0.2799 0.4650 0.1141 0.024 Uiso 1 1 d R U . . .
O15 O 0.33504(13) 0.6808(2) 0.03489(8) 0.0152(7) Uani 1 1 d . . . . .
O16 O 0.24806(13) 0.6485(2) 0.12575(8) 0.0145(7) Uani 1 1 d . . . . .
O17 O 0.21361(14) 0.7317(2) 0.06387(8) 0.0159(7) Uani 1 1 d . . . . .
O18 O 0.22179(15) 0.4460(2) 0.14925(10) 0.0255(8) Uani 1 1 d . . . . .
H18A H 0.1990 0.3994 0.1513 0.031 Uiso 1 1 d R U . . .
O19 O 0.18075(17) 0.8676(3) 0.30572(12) 0.0473(11) Uani 1 1 d . . . . .
H19A H 0.2104 0.8933 0.3182 0.057 Uiso 1 1 d R U . . .
H19B H 0.1764 0.8920 0.2837 0.057 Uiso 1 1 d R U . . .
Tb1 Tb 0.25953(2) 0.59067(2) 0.06053(2) 0.01432(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 N1 1.344(6) . ?
C1 C2 1.370(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.343(6) . ?
C5 C6 1.536(7) . ?
C6 O2 1.381(5) . ?
C6 O1 1.399(5) . ?
C6 C7 1.526(7) . ?
C7 N2 1.347(6) . ?
C7 C8 1.382(7) . ?
C8 C9 1.369(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(7) . ?
C10 H10 0.9500 . ?
C11 N2 1.345(6) . ?
C11 H11 0.9500 . ?
C12 N3 1.345(6) . ?
C12 C13 1.363(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(7) . ?
C15 H15 0.9500 . ?
C16 N3 1.340(6) . ?
C16 C17 1.523(7) . ?
C17 O3 1.401(5) . ?
C17 O4 1.408(5) . ?
C17 C18 1.522(7) . ?
C18 N4 1.337(6) . ?
C18 C19 1.381(7) . ?
C19 C20 1.388(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(8) . ?
C21 H21 0.9500 . ?
C22 N4 1.344(6) . ?
C22 H22 0.9500 . ?
C23 O6 1.233(7) . ?
C23 O5 1.270(7) . ?
C23 C24 1.511(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O8 1.252(6) . ?
C25 O7 1.269(6) . ?
C25 C26 1.514(7) . ?
C26 H26A 0.983(10) . ?
C26 H26B 0.984(10) . ?
C26 H26C 0.983(10) . ?
C27 O10 1.252(7) . ?
C27 O9 1.262(7) . ?
C27 C28 1.511(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O11 1.434(5) . ?
C29 C30 1.482(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N5 1.490(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O12 1.421(6) . ?
C31 C32 1.534(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N5 1.457(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O13 1.417(6) . ?
C33 C34 1.500(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N5 1.474(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O14 1.424(6) . ?
C35 C36 1.502(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N6 1.466(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O15 1.415(5) . ?
C37 C38 1.492(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 N6 1.482(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O16 1.441(5) . ?
C39 C40 1.499(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N6 1.479(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.433(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N7 1.134(8) . ?
C43 C44 1.457(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N8 1.121(9) . ?
C45A C46A 1.475(9) . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A N9A 1.244(8) . ?
C45B C46B 1.462(9) . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B N9B 1.208(8) . ?
Mn1 O17 1.836(3) . ?
Mn1 O1 1.924(3) . ?
Mn1 O15 1.945(3) 7_565 ?
Mn1 O11 1.973(3) . ?
Mn1 O11 2.317(3) 7_565 ?
Mn1 N1 2.410(4) . ?
Mn1 Mn1 3.2391(14) 7_565 ?
Mn1 Tb1 3.4542(7) . ?
Mn1 Tb1 3.5963(8) 7_565 ?
Mn2 O7 2.129(3) . ?
Mn2 O5 2.156(4) . ?
Mn2 O2 2.192(3) . ?
Mn2 O3 2.248(3) . ?
Mn2 N3 2.265(4) . ?
Mn2 N2 2.363(4) . ?
Mn2 Mn3 3.1589(10) . ?
Mn3 O17 1.822(3) . ?
Mn3 O2 1.904(3) . ?
Mn3 O3 1.942(3) . ?
Mn3 O16 1.985(3) . ?
Mn3 O8 2.143(3) . ?
Mn3 O4 2.403(3) . ?
Mn3 Tb1 3.4095(7) . ?
Mn4 O18 1.883(3) . ?
Mn4 O4 1.917(3) . ?
Mn4 O13 1.941(3) . ?
Mn4 N4 2.057(4) . ?
Mn4 O9 2.163(4) . ?
Mn4 O16 2.334(3) . ?
Mn4 Tb1 3.6113(8) . ?
N5 Tb1 2.644(4) . ?
N6 Tb1 2.665(4) . ?
O11 Mn1 2.317(3) 7_565 ?
O11 Tb1 2.478(3) . ?
O12 Tb1 2.516(3) . ?
O12 H12A 0.8500 . ?
O13 Tb1 2.391(3) . ?
O14 Tb1 2.459(3) . ?
O14 H14A 0.8499 . ?
O15 Mn1 1.946(3) 7_565 ?
O15 Tb1 2.362(3) . ?
O16 Tb1 2.474(3) . ?
O17 Tb1 2.287(3) . ?
O18 H18A 0.8501 . ?
O19 H19A 0.8502 . ?
O19 H19B 0.8499 . ?
Tb1 Mn1 3.5964(8) 7_565 ?

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
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 122.6(4) . . ?
O2 C6 O1 113.7(4) . . ?
O2 C6 C7 108.3(4) . . ?
O1 C6 C7 107.0(4) . . ?
O2 C6 C5 106.6(4) . . ?
O1 C6 C5 109.6(4) . . ?
C7 C6 C5 111.7(4) . . ?
N2 C7 C8 121.2(5) . . ?
N2 C7 C6 117.4(4) . . ?
C8 C7 C6 121.3(4) . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 118.9(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N2 C11 C10 122.5(5) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N3 C12 C13 123.6(5) . . ?
N3 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 119.1(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 118.8(6) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 118.8(5) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N3 C16 C15 122.4(5) . . ?
N3 C16 C17 117.8(4) . . ?
C15 C16 C17 119.8(5) . . ?
O3 C17 O4 109.2(4) . . ?
O3 C17 C18 106.6(4) . . ?
O4 C17 C18 110.1(4) . . ?
O3 C17 C16 112.7(4) . . ?
O4 C17 C16 107.9(4) . . ?
C18 C17 C16 110.4(4) . . ?
N4 C18 C19 121.9(5) . . ?
N4 C18 C17 114.7(4) . . ?
C19 C18 C17 123.2(5) . . ?
C18 C19 C20 118.2(5) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 119.1(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N4 C22 C21 122.0(5) . . ?
N4 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
O6 C23 O5 123.3(6) . . ?
O6 C23 C24 120.4(6) . . ?
O5 C23 C24 116.3(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 O7 125.4(5) . . ?
O8 C25 C26 117.3(5) . . ?
O7 C25 C26 117.3(5) . . ?
C25 C26 H26A 103(5) . . ?
C25 C26 H26B 114(4) . . ?
H26A C26 H26B 108.7(15) . . ?
C25 C26 H26C 113(5) . . ?
H26A C26 H26C 108.7(15) . . ?
H26B C26 H26C 108.6(15) . . ?
O10 C27 O9 124.5(6) . . ?
O10 C27 C28 118.4(6) . . ?
O9 C27 C28 117.0(6) . . ?
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 . . ?
O11 C29 C30 110.3(4) . . ?
O11 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
O11 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 N5 113.0(4) . . ?
C29 C30 H30A 109.0 . . ?
N5 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
N5 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
O12 C31 C32 110.7(4) . . ?
O12 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
O12 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N5 C32 C31 111.3(4) . . ?
N5 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
N5 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
O13 C33 C34 109.7(4) . . ?
O13 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O13 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N5 C34 C33 113.7(4) . . ?
N5 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
N5 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
O14 C35 C36 109.7(4) . . ?
O14 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
O14 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
N6 C36 C35 111.9(4) . . ?
N6 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
N6 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
O15 C37 C38 111.6(4) . . ?
O15 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
O15 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N6 C38 C37 112.8(4) . . ?
N6 C38 H38A 109.0 . . ?
C37 C38 H38A 109.0 . . ?
N6 C38 H38B 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
O16 C39 C40 109.9(4) . . ?
O16 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
O16 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
N6 C40 C39 111.4(4) . . ?
N6 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
N6 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N7 C42 C41 177.9(8) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 C43 178.8(9) . . ?
C46A C45A H45A 109.5 . . ?
C46A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C46A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
N9A C46A C45A 158.2(19) . . ?
C46B C45B H45D 109.5 . . ?
C46B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C46B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
N9B C46B C45B 164(2) . . ?
O17 Mn1 O1 94.85(13) . . ?
O17 Mn1 O15 173.97(14) . 7_565 ?
O1 Mn1 O15 90.61(13) . 7_565 ?
O17 Mn1 O11 82.18(13) . . ?
O1 Mn1 O11 173.76(13) . . ?
O15 Mn1 O11 92.14(13) 7_565 . ?
O17 Mn1 O11 97.53(12) . 7_565 ?
O1 Mn1 O11 92.72(12) . 7_565 ?
O15 Mn1 O11 79.63(12) 7_565 7_565 ?
O11 Mn1 O11 82.28(12) . 7_565 ?
O17 Mn1 N1 90.45(14) . . ?
O1 Mn1 N1 74.41(13) . . ?
O15 Mn1 N1 93.48(13) 7_565 . ?
O11 Mn1 N1 110.99(13) . . ?
O11 Mn1 N1 165.44(12) 7_565 . ?
O17 Mn1 Mn1 90.62(10) . 7_565 ?
O1 Mn1 Mn1 129.75(10) . 7_565 ?
O15 Mn1 Mn1 83.91(9) 7_565 7_565 ?
O11 Mn1 Mn1 45.15(9) . 7_565 ?
O11 Mn1 Mn1 37.13(8) 7_565 7_565 ?
N1 Mn1 Mn1 155.59(10) . 7_565 ?
O17 Mn1 Tb1 37.45(10) . . ?
O1 Mn1 Tb1 132.10(9) . . ?
O15 Mn1 Tb1 136.83(10) 7_565 . ?
O11 Mn1 Tb1 44.73(9) . . ?
O11 Mn1 Tb1 90.70(8) 7_565 . ?
N1 Mn1 Tb1 102.94(10) . . ?
Mn1 Mn1 Tb1 64.91(2) 7_565 . ?
O17 Mn1 Tb1 140.56(10) . 7_565 ?
O1 Mn1 Tb1 86.10(9) . 7_565 ?
O15 Mn1 Tb1 37.25(9) 7_565 7_565 ?
O11 Mn1 Tb1 92.71(9) . 7_565 ?
O11 Mn1 Tb1 43.13(7) 7_565 7_565 ?
N1 Mn1 Tb1 127.23(9) . 7_565 ?
Mn1 Mn1 Tb1 60.44(2) 7_565 7_565 ?
Tb1 Mn1 Tb1 125.35(2) . 7_565 ?
O7 Mn2 O5 98.12(15) . . ?
O7 Mn2 O2 92.55(13) . . ?
O5 Mn2 O2 152.95(15) . . ?
O7 Mn2 O3 89.82(13) . . ?
O5 Mn2 O3 134.39(14) . . ?
O2 Mn2 O3 70.02(11) . . ?
O7 Mn2 N3 160.90(14) . . ?
O5 Mn2 N3 87.86(16) . . ?
O2 Mn2 N3 90.08(14) . . ?
O3 Mn2 N3 73.32(13) . . ?
O7 Mn2 N2 98.68(14) . . ?
O5 Mn2 N2 84.84(15) . . ?
O2 Mn2 N2 68.96(13) . . ?
O3 Mn2 N2 138.38(13) . . ?
N3 Mn2 N2 99.92(14) . . ?
O7 Mn2 Mn3 78.88(10) . . ?
O5 Mn2 Mn3 170.72(12) . . ?
O2 Mn2 Mn3 36.32(8) . . ?
O3 Mn2 Mn3 37.55(8) . . ?
N3 Mn2 Mn3 92.32(11) . . ?
N2 Mn2 Mn3 104.25(10) . . ?
O17 Mn3 O2 95.87(13) . . ?
O17 Mn3 O3 172.64(14) . . ?
O2 Mn3 O3 82.95(13) . . ?
O17 Mn3 O16 84.10(13) . . ?
O2 Mn3 O16 173.07(14) . . ?
O3 Mn3 O16 96.19(13) . . ?
O17 Mn3 O8 97.91(14) . . ?
O2 Mn3 O8 93.82(13) . . ?
O3 Mn3 O8 89.43(13) . . ?
O16 Mn3 O8 93.05(13) . . ?
O17 Mn3 O4 110.48(13) . . ?
O2 Mn3 O4 96.24(13) . . ?
O3 Mn3 O4 62.56(12) . . ?
O16 Mn3 O4 77.34(12) . . ?
O8 Mn3 O4 148.62(12) . . ?
O17 Mn3 Mn2 136.47(10) . . ?
O2 Mn3 Mn2 42.98(9) . . ?
O3 Mn3 Mn2 44.87(9) . . ?
O16 Mn3 Mn2 138.63(9) . . ?
O8 Mn3 Mn2 76.27(9) . . ?
O4 Mn3 Mn2 91.24(8) . . ?
O17 Mn3 Tb1 38.58(10) . . ?
O2 Mn3 Tb1 133.27(10) . . ?
O3 Mn3 Tb1 140.45(10) . . ?
O16 Mn3 Tb1 45.76(9) . . ?
O8 Mn3 Tb1 101.09(9) . . ?
O4 Mn3 Tb1 93.40(8) . . ?
Mn2 Mn3 Tb1 174.48(3) . . ?
O18 Mn4 O4 170.57(15) . . ?
O18 Mn4 O13 92.76(14) . . ?
O4 Mn4 O13 93.80(14) . . ?
O18 Mn4 N4 91.04(16) . . ?
O4 Mn4 N4 81.45(15) . . ?
O13 Mn4 N4 170.35(16) . . ?
O18 Mn4 O9 91.20(15) . . ?
O4 Mn4 O9 94.47(14) . . ?
O13 Mn4 O9 98.85(14) . . ?
N4 Mn4 O9 89.93(15) . . ?
O18 Mn4 O16 94.36(13) . . ?
O4 Mn4 O16 80.37(12) . . ?
O13 Mn4 O16 78.25(12) . . ?
N4 Mn4 O16 92.62(14) . . ?
O9 Mn4 O16 173.84(13) . . ?
O18 Mn4 Tb1 84.25(10) . . ?
O4 Mn4 Tb1 96.86(10) . . ?
O13 Mn4 Tb1 37.70(9) . . ?
N4 Mn4 Tb1 134.21(12) . . ?
O9 Mn4 Tb1 135.56(10) . . ?
O16 Mn4 Tb1 42.80(8) . . ?
C5 N1 C1 117.3(4) . . ?
C5 N1 Mn1 107.1(3) . . ?
C1 N1 Mn1 135.6(3) . . ?
C11 N2 C7 118.3(4) . . ?
C11 N2 Mn2 124.3(3) . . ?
C7 N2 Mn2 117.4(3) . . ?
C16 N3 C12 117.4(5) . . ?
C16 N3 Mn2 117.3(3) . . ?
C12 N3 Mn2 125.3(4) . . ?
C18 N4 C22 118.9(5) . . ?
C18 N4 Mn4 113.5(3) . . ?
C22 N4 Mn4 127.6(4) . . ?
C32 N5 C34 111.0(4) . . ?
C32 N5 C30 109.5(4) . . ?
C34 N5 C30 111.5(4) . . ?
C32 N5 Tb1 107.4(3) . . ?
C34 N5 Tb1 106.7(3) . . ?
C30 N5 Tb1 110.6(3) . . ?
C36 N6 C40 110.0(4) . . ?
C36 N6 C38 109.8(4) . . ?
C40 N6 C38 111.0(4) . . ?
C36 N6 Tb1 113.1(3) . . ?
C40 N6 Tb1 107.3(3) . . ?
C38 N6 Tb1 105.5(3) . . ?
C6 O1 Mn1 117.4(3) . . ?
C6 O2 Mn3 131.1(3) . . ?
C6 O2 Mn2 127.6(3) . . ?
Mn3 O2 Mn2 100.70(13) . . ?
C17 O3 Mn3 104.0(3) . . ?
C17 O3 Mn2 118.2(3) . . ?
Mn3 O3 Mn2 97.58(13) . . ?
C17 O4 Mn4 116.8(3) . . ?
C17 O4 Mn3 84.1(2) . . ?
Mn4 O4 Mn3 100.23(13) . . ?
C23 O5 Mn2 104.7(4) . . ?
C25 O7 Mn2 128.0(3) . . ?
C25 O8 Mn3 131.4(3) . . ?
C27 O9 Mn4 128.4(4) . . ?
C29 O11 Mn1 114.8(3) . . ?
C29 O11 Mn1 119.5(3) . 7_565 ?
Mn1 O11 Mn1 97.73(12) . 7_565 ?
C29 O11 Tb1 122.1(3) . . ?
Mn1 O11 Tb1 101.20(12) . . ?
Mn1 O11 Tb1 97.12(11) 7_565 . ?
C31 O12 Tb1 122.1(3) . . ?
C31 O12 H12A 111.6 . . ?
Tb1 O12 H12A 112.1 . . ?
C33 O13 Mn4 118.0(3) . . ?
C33 O13 Tb1 118.4(3) . . ?
Mn4 O13 Tb1 112.54(14) . . ?
C35 O14 Tb1 117.4(3) . . ?
C35 O14 H14A 92.0 . . ?
Tb1 O14 H14A 92.1 . . ?
C37 O15 Mn1 123.6(3) . 7_565 ?
C37 O15 Tb1 123.0(3) . . ?
Mn1 O15 Tb1 112.85(13) 7_565 . ?
C39 O16 Mn3 117.0(3) . . ?
C39 O16 Mn4 116.9(3) . . ?
Mn3 O16 Mn4 100.56(12) . . ?
C39 O16 Tb1 121.9(3) . . ?
Mn3 O16 Tb1 99.16(12) . . ?
Mn4 O16 Tb1 97.34(11) . . ?
Mn3 O17 Mn1 134.23(18) . . ?
Mn3 O17 Tb1 111.63(14) . . ?
Mn1 O17 Tb1 113.33(14) . . ?
Mn4 O18 H18A 106.4 . . ?
H19A O19 H19B 108.5 . . ?
O17 Tb1 O15 82.14(11) . . ?
O17 Tb1 O13 83.45(11) . . ?
O15 Tb1 O13 165.49(11) . . ?
O17 Tb1 O14 147.13(11) . . ?
O15 Tb1 O14 120.53(11) . . ?
O13 Tb1 O14 73.33(11) . . ?
O17 Tb1 O16 64.70(10) . . ?
O15 Tb1 O16 107.20(10) . . ?
O13 Tb1 O16 67.80(10) . . ?
O14 Tb1 O16 84.82(10) . . ?
O17 Tb1 O11 63.30(10) . . ?
O15 Tb1 O11 69.04(10) . . ?
O13 Tb1 O11 102.68(10) . . ?
O14 Tb1 O11 143.88(10) . . ?
O16 Tb1 O11 127.87(10) . . ?
O17 Tb1 O12 144.02(11) . . ?
O15 Tb1 O12 70.17(11) . . ?
O13 Tb1 O12 122.11(11) . . ?
O14 Tb1 O12 68.81(11) . . ?
O16 Tb1 O12 144.86(10) . . ?
O11 Tb1 O12 85.07(10) . . ?
O17 Tb1 N5 113.49(11) . . ?
O15 Tb1 N5 115.64(11) . . ?
O13 Tb1 N5 68.91(12) . . ?
O14 Tb1 N5 79.76(11) . . ?
O16 Tb1 N5 136.57(11) . . ?
O11 Tb1 N5 65.89(11) . . ?
O12 Tb1 N5 62.61(11) . . ?
O17 Tb1 N6 108.88(12) . . ?
O15 Tb1 N6 67.70(11) . . ?
O13 Tb1 N6 119.20(11) . . ?
O14 Tb1 N6 65.52(11) . . ?
O16 Tb1 N6 65.81(11) . . ?
O11 Tb1 N6 136.72(11) . . ?
O12 Tb1 N6 81.87(11) . . ?
N5 Tb1 N6 137.57(12) . . ?
O17 Tb1 Mn3 29.78(8) . . ?
O15 Tb1 Mn3 96.57(8) . . ?
O13 Tb1 Mn3 71.41(8) . . ?
O14 Tb1 Mn3 118.27(8) . . ?
O16 Tb1 Mn3 35.08(7) . . ?
O11 Tb1 Mn3 92.79(7) . . ?
O12 Tb1 Mn3 166.46(8) . . ?
N5 Tb1 Mn3 128.39(8) . . ?
N6 Tb1 Mn3 90.69(9) . . ?
O17 Tb1 Mn1 29.22(8) . . ?
O15 Tb1 Mn1 73.73(7) . . ?
O13 Tb1 Mn1 92.71(8) . . ?
O14 Tb1 Mn1 165.44(8) . . ?
O16 Tb1 Mn1 93.86(7) . . ?
O11 Tb1 Mn1 34.08(7) . . ?
O12 Tb1 Mn1 117.45(7) . . ?
N5 Tb1 Mn1 91.49(8) . . ?
N6 Tb1 Mn1 126.98(9) . . ?
Mn3 Tb1 Mn1 58.812(17) . . ?
O17 Tb1 Mn1 75.31(8) . 7_565 ?
O15 Tb1 Mn1 29.90(7) . 7_565 ?
O13 Tb1 Mn1 142.21(8) . 7_565 ?
O14 Tb1 Mn1 136.39(8) . 7_565 ?
O16 Tb1 Mn1 126.16(7) . 7_565 ?
O11 Tb1 Mn1 39.75(7) . 7_565 ?
O12 Tb1 Mn1 69.21(7) . 7_565 ?
N5 Tb1 Mn1 91.27(9) . 7_565 ?
N6 Tb1 Mn1 97.32(8) . 7_565 ?
Mn3 Tb1 Mn1 100.788(18) . 7_565 ?
Mn1 Tb1 Mn1 54.65(2) . 7_565 ?

_refine_diff_density_max         2.031
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.115


# start Validation Reply Form
_vrf_PLAT910_2                   
;
PROBLEM:  Missing # of FCF Reflection(s) Below Th(Min) ...         22 
RESPONSE: Theta min = 3.0686 deg. The theta value of the missing reflections 
are less than 3.0686 deg. and therefore reflections 
were excluded.                                           
;
# end Validation Reply Form

#===END

