#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:03:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179522 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/19/4341973.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_4341973
loop_
_publ_author_name
'Lin, Po-Heng'
'Takase, Michael K.'
'Agapie, Theodor'
_publ_section_title
;
 Investigations of the Effect of the Non-Manganese Metal in
 Heterometallic-Oxido Cluster Models of the Oxygen Evolving Complex of
 Photosystem II: Lanthanides as Substitutes for Calcium.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              59
_journal_page_last               64
_journal_paper_doi               10.1021/ic5015219
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C66 H59 Dy F3 Mn3 N7 O20 S'
_chemical_formula_weight         1686.58
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014
_cell_angle_alpha                106.08(3)
_cell_angle_beta                 101.08(3)
_cell_angle_gamma                94.65(3)
_cell_formula_units_Z            2
_cell_length_a                   14.360(3)
_cell_length_b                   14.690(3)
_cell_length_c                   17.010(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    100(2)
_cell_volume                     3349.1(14)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'BluIce (SSRL, 2001)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'SSRL single-axis microdiffractometer'
_diffrn_measurement_method       'fine sliced shutterless φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7293
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52987
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         31.393
_diffrn_reflns_theta_min         1.312
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1696
_refine_diff_density_max         3.075
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         19337
_refine_ls_number_restraints     739
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0825P)²+2.3322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17662
_reflns_number_total             19337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5015219_si_001.cif
_cod_data_source_block           pl-1-266
_cod_depositor_comments
'Adding full bibliography for 4341969--4341973.cif.'
_cod_original_cell_volume        3349.1(13)
_cod_database_code               4341973
#BEGIN Tags that were not found in dictionaries:
_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. 
;
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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
Mn1 Mn 0.41997(3) 0.29561(3) 0.22111(2) 0.02454(8) Uani 1 1 d . . . . .
O1 O 0.39854(13) 0.16239(14) 0.17186(12) 0.0263(4) Uani 1 1 d . . . . .
Mn2 Mn 0.27215(3) 0.15005(3) 0.11588(2) 0.02316(8) Uani 1 1 d . . . . .
O2 O 0.23049(13) 0.14564(14) 0.21423(12) 0.0258(4) Uani 1 1 d . . . . .
Mn3 Mn 0.23986(3) 0.27627(3) 0.26608(2) 0.02322(8) Uani 1 1 d . . . . .
O3 O 0.37159(13) 0.28248(14) 0.31140(12) 0.0260(4) Uani 1 1 d . . . . .
O4 O 0.28633(13) 0.28418(14) 0.16902(11) 0.0247(3) Uani 1 1 d . . . . .
C1 C 0.28970(19) 0.48189(19) 0.12679(16) 0.0263(5) Uani 1 1 d . . . . .
C2 C 0.30107(19) 0.4177(2) 0.05289(16) 0.0266(5) Uani 1 1 d . . . . .
H2 H 0.3605 0.4229 0.0366 0.032 Uiso 1 1 calc R U . . .
C3 C 0.22647(19) 0.34544(19) 0.00211(16) 0.0262(5) Uani 1 1 d . . . . .
C4 C 0.14011(19) 0.33845(19) 0.02775(16) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.0893 0.2895 -0.0057 0.031 Uiso 1 1 calc R U . . .
C5 C 0.12675(18) 0.40182(19) 0.10149(16) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.20163(19) 0.47404(19) 0.15012(16) 0.0265(5) Uani 1 1 d . . . . .
H6 H 0.1927 0.5184 0.1997 0.032 Uiso 1 1 calc R U . . .
O11 O 0.43213(14) 0.42786(14) 0.25251(12) 0.0280(4) Uani 1 1 d . . . . .
C11 C 0.4994(2) 0.4786(2) 0.22391(17) 0.0296(5) Uani 1 1 d . . . . .
C12 C 0.4592(2) 0.5693(2) 0.21209(17) 0.0308(6) Uani 1 1 d . . . . .
C13 C 0.5198(2) 0.6579(2) 0.2449(2) 0.0404(7) Uani 1 1 d . . . . .
H13 H 0.5856 0.6590 0.2685 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4862(3) 0.7432(2) 0.2437(2) 0.0457(8) Uani 1 1 d . . . . .
H14 H 0.5290 0.8017 0.2654 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3911(3) 0.7435(2) 0.2113(2) 0.0390(7) Uani 1 1 d . . . . .
H15 H 0.3668 0.8022 0.2130 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3305(2) 0.6563(2) 0.17577(18) 0.0324(6) Uani 1 1 d . . . . .
H16 H 0.2650 0.6566 0.1521 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3628(2) 0.5686(2) 0.17377(16) 0.0277(5) Uani 1 1 d . . . . .
C41 C 0.51384(19) 0.4147(2) 0.14213(17) 0.0296(5) Uani 1 1 d . . . . .
C42 C 0.5561(2) 0.4455(2) 0.08535(19) 0.0347(6) Uani 1 1 d . . . . .
H42 H 0.5809 0.5110 0.0972 0.042 Uiso 1 1 calc R U . . .
C43 C 0.5616(2) 0.3788(3) 0.0108(2) 0.0387(7) Uani 1 1 d . . . . .
H43 H 0.5884 0.3984 -0.0298 0.046 Uiso 1 1 calc R U . . .
C44 C 0.5276(2) 0.2834(3) -0.0034(2) 0.0368(6) Uani 1 1 d . . . . .
H44 H 0.5302 0.2367 -0.0541 0.044 Uiso 1 1 calc R U . . .
C45 C 0.48982(19) 0.2573(2) 0.05770(17) 0.0297(5) Uani 1 1 d . . . . .
H45 H 0.4694 0.1915 0.0495 0.036 Uiso 1 1 calc R U . . .
N1 N 0.48135(16) 0.32170(18) 0.12752(14) 0.0280(5) Uani 1 1 d . . . . .
C46 C 0.5942(2) 0.5034(2) 0.29121(19) 0.0339(6) Uani 1 1 d . . . . .
C47 C 0.5901(3) 0.5386(3) 0.3750(2) 0.0441(8) Uani 1 1 d . . . . .
H47 H 0.5308 0.5505 0.3901 0.053 Uiso 1 1 calc R U . . .
C48 C 0.6738(3) 0.5559(3) 0.4360(2) 0.0528(10) Uani 1 1 d . . . . .
H48 H 0.6728 0.5797 0.4938 0.063 Uiso 1 1 calc R U . . .
C49 C 0.7588(3) 0.5382(3) 0.4120(3) 0.0522(10) Uani 1 1 d . . . . .
H49 H 0.8171 0.5482 0.4527 0.063 Uiso 1 1 calc R U . . .
C50 C 0.7567(3) 0.5059(3) 0.3280(3) 0.0514(9) Uani 1 1 d . . . . .
H50 H 0.8154 0.4954 0.3114 0.062 Uiso 1 1 calc R U . . .
N4 N 0.6754(2) 0.4879(2) 0.2670(2) 0.0423(6) Uani 1 1 d . . . . .
O12 O 0.30007(13) 0.16865(14) 0.01887(12) 0.0267(4) Uani 1 1 d . . . . .
C21 C 0.23311(18) 0.12536(19) -0.05840(16) 0.0266(5) Uani 1 1 d . . . . .
C22 C 0.23453(19) 0.1906(2) -0.11457(16) 0.0287(5) Uani 1 1 d . . . . .
C23 C 0.2344(3) 0.1499(3) -0.19946(18) 0.0394(7) Uani 1 1 d . . . . .
H23 H 0.2342 0.0828 -0.2203 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2347(3) 0.2050(3) -0.2540(2) 0.0471(9) Uani 1 1 d . . . . .
H24 H 0.2331 0.1756 -0.3116 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2372(3) 0.3030(3) -0.2238(2) 0.0426(8) Uani 1 1 d . . . . .
H25 H 0.2385 0.3415 -0.2602 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2377(2) 0.3448(2) -0.13964(18) 0.0343(6) Uani 1 1 d . . . . .
H26 H 0.2403 0.4123 -0.1191 0.041 Uiso 1 1 calc R U . . .
C27 C 0.23461(18) 0.2898(2) -0.08428(16) 0.0273(5) Uani 1 1 d . . . . .
C51 C 0.13414(18) 0.11389(18) -0.03914(16) 0.0249(5) Uani 1 1 d . . . . .
C52 C 0.04873(19) 0.0938(2) -0.09864(17) 0.0288(5) Uani 1 1 d . . . . .
H52 H 0.0486 0.0821 -0.1565 0.035 Uiso 1 1 calc R U . . .
C53 C -0.03732(19) 0.0911(2) -0.07192(19) 0.0315(5) Uani 1 1 d . . . . .
H53 H -0.0970 0.0785 -0.1113 0.038 Uiso 1 1 calc R U . . .
C54 C -0.03448(19) 0.1071(2) 0.01309(19) 0.0305(5) Uani 1 1 d . . . . .
H54 H -0.0923 0.1059 0.0324 0.037 Uiso 1 1 calc R U . . .
C55 C 0.05307(18) 0.12482(19) 0.06909(17) 0.0264(5) Uani 1 1 d . . . . .
H55 H 0.0550 0.1346 0.1270 0.032 Uiso 1 1 calc R U . . .
N2 N 0.13617(15) 0.12848(16) 0.04304(14) 0.0240(4) Uani 1 1 d . . . . .
C56 C 0.2627(2) 0.0277(2) -0.09849(17) 0.0301(5) Uani 1 1 d . . . . .
C57 C 0.3594(2) 0.0234(3) -0.0999(2) 0.0408(7) Uani 1 1 d . . . . .
H57 H 0.4048 0.0800 -0.0791 0.049 Uiso 1 1 calc R U . . .
C58 C 0.3879(3) -0.0647(3) -0.1319(2) 0.0465(8) Uani 1 1 d . . . . .
H58 H 0.4531 -0.0695 -0.1337 0.056 Uiso 1 1 calc R U . . .
C59 C 0.3199(3) -0.1453(3) -0.1614(2) 0.0450(8) Uani 1 1 d . . . . .
H59 H 0.3375 -0.2070 -0.1821 0.054 Uiso 1 1 calc R U . . .
C60 C 0.2255(3) -0.1342(2) -0.1600(2) 0.0397(7) Uani 1 1 d . . . . .
H60 H 0.1786 -0.1897 -0.1815 0.048 Uiso 1 1 calc R U . . .
N5 N 0.19618(18) -0.04964(19) -0.13000(16) 0.0325(5) Uani 1 1 d . . . . .
O13 O 0.11449(13) 0.28319(14) 0.21872(12) 0.0247(3) Uani 1 1 d . . . . .
C31 C 0.06938(18) 0.35841(19) 0.25800(16) 0.0246(5) Uani 1 1 d . . . . .
C32 C -0.00093(18) 0.38249(19) 0.18876(16) 0.0255(5) Uani 1 1 d . . . . .
C33 C -0.0973(2) 0.3837(2) 0.19283(18) 0.0300(5) Uani 1 1 d . . . . .
H33 H -0.1169 0.3736 0.2404 0.036 Uiso 1 1 calc R U . . .
C34 C -0.1654(2) 0.3993(2) 0.1295(2) 0.0337(6) Uani 1 1 d . . . . .
H34 H -0.2301 0.4003 0.1343 0.040 Uiso 1 1 calc R U . . .
C35 C -0.1383(2) 0.4134(2) 0.05907(19) 0.0337(6) Uani 1 1 d . . . . .
H35 H -0.1840 0.4237 0.0152 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0430(2) 0.4120(2) 0.05411(18) 0.0301(5) Uani 1 1 d . . . . .
H36 H -0.0248 0.4205 0.0055 0.036 Uiso 1 1 calc R U . . .
C37 C 0.02732(19) 0.39856(19) 0.11767(17) 0.0259(5) Uani 1 1 d . . . . .
C61 C 0.14570(18) 0.44301(19) 0.30855(16) 0.0251(5) Uani 1 1 d . . . . .
C62 C 0.1276(2) 0.5356(2) 0.34073(17) 0.0298(5) Uani 1 1 d . . . . .
H62 H 0.0638 0.5500 0.3332 0.036 Uiso 1 1 calc R U . . .
C63 C 0.2041(2) 0.6070(2) 0.38417(19) 0.0348(6) Uani 1 1 d . . . . .
H63 H 0.1938 0.6714 0.4056 0.042 Uiso 1 1 calc R U . . .
C64 C 0.2959(2) 0.5827(2) 0.39572(19) 0.0369(7) Uani 1 1 d . . . . .
H64 H 0.3494 0.6303 0.4254 0.044 Uiso 1 1 calc R U . . .
C65 C 0.3091(2) 0.4884(2) 0.36368(17) 0.0317(6) Uani 1 1 d . . . . .
H65 H 0.3719 0.4717 0.3727 0.038 Uiso 1 1 calc R U . . .
N3 N 0.23484(16) 0.42008(17) 0.32002(14) 0.0255(4) Uani 1 1 d . . . . .
C66 C 0.01747(18) 0.3276(2) 0.32043(17) 0.0266(5) Uani 1 1 d . . . . .
C67 C -0.0131(2) 0.2311(2) 0.3065(2) 0.0345(6) Uani 1 1 d . . . . .
H67 H -0.0025 0.1841 0.2593 0.041 Uiso 1 1 calc R U . . .
C68 C -0.0595(2) 0.2048(3) 0.3630(2) 0.0392(7) Uani 1 1 d . . . . .
H68 H -0.0819 0.1394 0.3546 0.047 Uiso 1 1 calc R U . . .
C69 C -0.0727(2) 0.2748(3) 0.4314(2) 0.0396(7) Uani 1 1 d . . . . .
H69 H -0.1028 0.2585 0.4718 0.048 Uiso 1 1 calc R U . . .
C70 C -0.0408(2) 0.3697(3) 0.43996(19) 0.0375(7) Uani 1 1 d . . . . .
H70 H -0.0510 0.4180 0.4865 0.045 Uiso 1 1 calc R U . . .
N6 N 0.00358(19) 0.3964(2) 0.38560(16) 0.0327(5) Uani 1 1 d . . . . .
Dy1 Dy 0.37064(2) 0.11057(2) 0.28831(2) 0.02856(5) Uani 1 1 d . . . . .
O14 O 0.55057(14) 0.29748(16) 0.27969(13) 0.0313(4) Uani 1 1 d . . . . .
C71 C 0.5797(2) 0.2462(2) 0.32596(19) 0.0335(6) Uani 1 1 d . . . . .
C72 C 0.6822(2) 0.2732(3) 0.3735(2) 0.0440(8) Uani 1 1 d . . . . .
H72A H 0.6985 0.2280 0.4052 0.066 Uiso 1 1 calc R U . . .
H72B H 0.6911 0.3381 0.4125 0.066 Uiso 1 1 calc R U . . .
H72C H 0.7240 0.2711 0.3340 0.066 Uiso 1 1 calc R U . . .
O15 O 0.52993(16) 0.1768(2) 0.33400(17) 0.0425(6) Uani 1 1 d . . . . .
O16 O 0.26087(14) 0.01133(14) 0.07199(13) 0.0293(4) Uani 1 1 d . . . . .
C73 C 0.3039(2) -0.0472(2) 0.1033(2) 0.0336(6) Uani 1 1 d . . . . .
C74 C 0.2860(3) -0.1494(3) 0.0478(2) 0.0475(8) Uani 1 1 d . . . . .
H74A H 0.3234 -0.1557 0.0045 0.071 Uiso 1 1 calc R U . . .
H74B H 0.2177 -0.1672 0.0209 0.071 Uiso 1 1 calc R U . . .
H74C H 0.3053 -0.1917 0.0817 0.071 Uiso 1 1 calc R U . . .
O17 O 0.35689(18) -0.02636(17) 0.17455(15) 0.0389(5) Uani 1 1 d . . . . .
O18 O 0.20493(15) 0.26193(16) 0.36804(13) 0.0320(4) Uani 1 1 d . . . . .
C75 C 0.2418(2) 0.2157(2) 0.41623(18) 0.0347(6) Uani 1 1 d . . . . .
C76 C 0.1972(3) 0.2167(3) 0.4898(2) 0.0504(9) Uani 1 1 d . . . . .
H76A H 0.1656 0.1522 0.4824 0.076 Uiso 1 1 calc R U . . .
H76B H 0.1498 0.2612 0.4930 0.076 Uiso 1 1 calc R U . . .
H76C H 0.2472 0.2373 0.5417 0.076 Uiso 1 1 calc R U . . .
O19 O 0.31036(18) 0.16951(18) 0.40681(14) 0.0387(5) Uani 1 1 d . . . . .
O20 O 0.2504(2) -0.01079(19) 0.29509(19) 0.0480(6) Uani 1 1 d . . . . .
O21 O 0.4500(2) 0.0231(2) 0.3714(2) 0.0566(8) Uani 1 1 d . . . . .
O11T O 0.3827(5) -0.0782(6) 0.4799(6) 0.080(2) Uani 0.502(2) 1 d D U P A 1
O12T O 0.2310(6) -0.1691(4) 0.4831(4) 0.0661(19) Uani 0.502(2) 1 d D U P A 1
O13T O 0.2289(8) -0.0251(8) 0.4452(8) 0.080(3) Uani 0.502(2) 1 d D U P A 1
S1T S 0.28363(17) -0.07965(16) 0.49099(12) 0.0568(6) Uani 0.502(2) 1 d D U P A
1
C1T C 0.2891(5) -0.0075(6) 0.5972(5) 0.0584(18) Uani 0.502(2) 1 d D U P A 1
F11T F 0.2013(4) 0.0006(5) 0.6131(4) 0.0781(18) Uani 0.502(2) 1 d D U P A 1
F12T F 0.3369(6) -0.0383(6) 0.6533(4) 0.090(2) Uani 0.502(2) 1 d D U P A 1
F13T F 0.3333(5) 0.0795(5) 0.6107(5) 0.088(2) Uani 0.502(2) 1 d D U P A 1
O21T O 0.1800(11) -0.1692(9) 0.4040(11) 0.073(3) Uani 0.274(3) 1 d D U P B 2
O22T O 0.1540(13) -0.0817(13) 0.5370(8) 0.065(4) Uani 0.274(3) 1 d D U P B 2
O23T O 0.1629(12) -0.0029(9) 0.4272(10) 0.065(3) Uani 0.274(3) 1 d D U P B 2
S2T S 0.1424(5) -0.0892(5) 0.4507(5) 0.0458(13) Uani 0.274(3) 1 d D U P B 2
C2T C 0.0149(9) -0.1262(10) 0.3984(8) 0.067(3) Uani 0.274(3) 1 d D U P B 2
F21T F -0.0409(10) -0.0715(13) 0.4334(10) 0.104(4) Uani 0.274(3) 1 d D U P B 2
F22T F -0.0185(7) -0.2148(9) 0.3943(7) 0.075(3) Uani 0.274(3) 1 d D U P B 2
F23T F 0.0106(10) -0.1216(9) 0.3216(6) 0.067(3) Uani 0.274(3) 1 d D U P B 2
O31T O 0.1466(15) -0.1805(11) 0.4162(14) 0.080(4) Uani 0.224(3) 1 d D U P C 3
O32T O 0.1435(19) -0.0591(19) 0.5501(10) 0.074(4) Uani 0.224(3) 1 d D U P C 3
O33T O 0.2035(15) -0.0113(16) 0.4411(18) 0.063(4) Uani 0.224(3) 1 d D U P C 3
S3T S 0.1491(9) -0.0833(10) 0.4632(9) 0.069(2) Uani 0.224(3) 1 d D U P C 3
C3T C 0.0252(11) -0.0723(12) 0.4171(10) 0.075(3) Uani 0.224(3) 1 d D U P C 3
F31T F 0.0022(12) 0.0096(11) 0.4558(10) 0.087(3) Uani 0.224(3) 1 d D U P C 3
F32T F -0.0329(10) -0.1384(12) 0.4295(10) 0.078(3) Uani 0.224(3) 1 d D U P C 3
F33T F 0.0061(13) -0.0769(15) 0.3394(10) 0.084(4) Uani 0.224(3) 1 d D U P C 3
N1U N 0.1569(4) -0.2018(4) 0.1975(4) 0.0929(17) Uani 1 1 d . . . . .
C1U C 0.0964(4) -0.2556(4) 0.1988(4) 0.0686(13) Uani 1 1 d . . . . .
C2U C 0.0206(5) -0.3256(5) 0.1924(5) 0.0834(17) Uani 1 1 d . . . . .
H2U1 H -0.0394 -0.3103 0.1638 0.125 Uiso 1 1 calc R U . . .
H2U2 H 0.0158 -0.3271 0.2487 0.125 Uiso 1 1 calc R U . . .
H2U3 H 0.0326 -0.3883 0.1601 0.125 Uiso 1 1 calc R U . . .
O1S O 0.5036(3) 0.6096(4) 0.5346(3) 0.0870(13) Uani 1 1 d . . . . .
O2S O 0.5043(7) 0.7626(6) 0.4558(5) 0.171(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0190 0.0110 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1300 0.1310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3430 0.7690 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1280 4.6270 '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
O11 Mn1 O3 95.72(9) .
O11 Mn1 O1 170.70(9) .
O3 Mn1 O1 90.71(9) .
O11 Mn1 O4 91.63(9) .
O3 Mn1 O4 82.95(9) .
O1 Mn1 O4 82.48(9) .
O11 Mn1 O14 92.38(10) .
O3 Mn1 O14 92.01(9) .
O1 Mn1 O14 94.10(10) .
O4 Mn1 O14 173.85(8) .
O11 Mn1 N1 79.96(10) .
O3 Mn1 N1 174.81(9) .
O1 Mn1 N1 93.91(10) .
O4 Mn1 N1 99.98(9) .
O14 Mn1 N1 85.31(9) .
O11 Mn1 Mn2 132.95(7) .
O3 Mn1 Mn2 87.96(6) .
O1 Mn1 Mn2 40.40(7) .
O4 Mn1 Mn2 42.17(6) .
O14 Mn1 Mn2 134.47(7) .
N1 Mn1 Mn2 97.10(7) .
O11 Mn1 Mn3 93.41(7) .
O3 Mn1 Mn3 40.76(6) .
O1 Mn1 Mn3 87.08(6) .
O4 Mn1 Mn3 42.24(6) .
O14 Mn1 Mn3 132.76(6) .
N1 Mn1 Mn3 141.81(7) .
Mn2 Mn1 Mn3 60.45(3) .
O11 Mn1 Dy1 142.07(6) .
O3 Mn1 Dy1 46.83(7) .
O1 Mn1 Dy1 45.54(6) .
O4 Mn1 Dy1 89.48(6) .
O14 Mn1 Dy1 84.50(7) .
N1 Mn1 Dy1 137.01(8) .
Mn2 Mn1 Dy1 63.01(2) .
Mn3 Mn1 Dy1 63.29(3) .
Mn2 O1 Mn1 98.49(11) .
Mn2 O1 Dy1 98.07(8) .
Mn1 O1 Dy1 100.51(8) .
O1 Mn2 O12 95.47(9) .
O1 Mn2 O2 90.44(9) .
O12 Mn2 O2 170.98(10) .
O1 Mn2 O4 83.85(9) .
O12 Mn2 O4 91.83(9) .
O2 Mn2 O4 82.02(9) .
O1 Mn2 O16 93.30(10) .
O12 Mn2 O16 93.00(9) .
O2 Mn2 O16 93.45(9) .
O4 Mn2 O16 174.60(9) .
O1 Mn2 N2 174.13(9) .
O12 Mn2 N2 80.11(9) .
O2 Mn2 N2 94.42(9) .
O4 Mn2 N2 100.07(10) .
O16 Mn2 N2 83.14(10) .
O1 Mn2 Mn1 41.12(7) .
O12 Mn2 Mn1 92.82(6) .
O2 Mn2 Mn1 87.16(6) .
O4 Mn2 Mn1 42.82(6) .
O16 Mn2 Mn1 134.40(7) .
N2 Mn2 Mn1 142.34(7) .
O1 Mn2 Mn3 87.41(7) .
O12 Mn2 Mn3 133.31(7) .
O2 Mn2 Mn3 40.01(6) .
O4 Mn2 Mn3 42.03(6) .
O16 Mn2 Mn3 133.45(7) .
N2 Mn2 Mn3 98.42(7) .
Mn1 Mn2 Mn3 60.24(3) .
O1 Mn2 Dy1 47.37(6) .
O12 Mn2 Dy1 141.80(7) .
O2 Mn2 Dy1 45.65(6) .
O4 Mn2 Dy1 92.20(7) .
O16 Mn2 Dy1 82.51(7) .
N2 Mn2 Dy1 136.15(7) .
Mn1 Mn2 Dy1 65.80(3) .
Mn3 Mn2 Dy1 64.28(2) .
Mn3 O2 Mn2 98.96(9) .
Mn3 O2 Dy1 101.04(9) .
Mn2 O2 Dy1 98.85(8) .
O13 Mn3 O2 94.18(9) .
O13 Mn3 O3 173.31(9) .
O2 Mn3 O3 90.69(10) .
O13 Mn3 O4 93.92(9) .
O2 Mn3 O4 82.45(9) .
O3 Mn3 O4 82.15(8) .
O13 Mn3 O18 91.83(9) .
O2 Mn3 O18 94.86(9) .
O3 Mn3 O18 92.33(9) .
O4 Mn3 O18 173.81(10) .
O13 Mn3 N3 79.98(10) .
O2 Mn3 N3 174.01(9) .
O3 Mn3 N3 95.25(10) .
O4 Mn3 N3 99.17(9) .
O18 Mn3 N3 84.07(10) .
O13 Mn3 Mn1 135.71(6) .
O2 Mn3 Mn1 87.10(6) .
O3 Mn3 Mn1 39.91(6) .
O4 Mn3 Mn1 42.29(6) .
O18 Mn3 Mn1 132.24(7) .
N3 Mn3 Mn1 97.99(7) .
O13 Mn3 Mn2 94.27(7) .
O2 Mn3 Mn2 41.03(6) .
O3 Mn3 Mn2 86.38(7) .
O4 Mn3 Mn2 41.45(6) .
O18 Mn3 Mn2 135.76(7) .
N3 Mn3 Mn2 140.12(7) .
Mn1 Mn3 Mn2 59.31(3) .
O13 Mn3 Dy1 137.55(6) .
O2 Mn3 Dy1 44.84(7) .
O3 Mn3 Dy1 48.32(7) .
O4 Mn3 Dy1 91.08(7) .
O18 Mn3 Dy1 83.12(8) .
N3 Mn3 Dy1 140.51(7) .
Mn1 Mn3 Dy1 65.20(2) .
Mn2 Mn3 Dy1 63.44(3) .
Mn1 O3 Mn3 99.34(9) .
Mn1 O3 Dy1 99.61(9) .
Mn3 O3 Dy1 96.51(8) .
Mn2 O4 Mn3 96.52(9) .
Mn2 O4 Mn1 95.01(10) .
Mn3 O4 Mn1 95.48(9) .
C2 C1 C6 119.0(2) .
C2 C1 C17 121.4(2) .
C6 C1 C17 118.9(2) .
C1 C2 C3 121.3(2) .
C1 C2 H2 119.3 .
C3 C2 H2 119.3 .
C4 C3 C2 118.4(2) .
C4 C3 C27 121.2(2) .
C2 C3 C27 119.5(2) .
C5 C4 C3 121.5(2) .
C5 C4 H4 119.2 .
C3 C4 H4 119.2 .
C4 C5 C6 118.9(2) .
C4 C5 C37 117.8(2) .
C6 C5 C37 122.5(2) .
C5 C6 C1 120.9(2) .
C5 C6 H6 119.5 .
C1 C6 H6 119.5 .
C11 O11 Mn1 118.95(18) .
O11 C11 C41 108.5(2) .
O11 C11 C12 107.9(2) .
C41 C11 C12 111.2(2) .
O11 C11 C46 107.2(2) .
C41 C11 C46 110.0(3) .
C12 C11 C46 111.8(2) .
C13 C12 C17 118.2(3) .
C13 C12 C11 118.8(3) .
C17 C12 C11 122.9(2) .
C14 C13 C12 121.9(3) .
C14 C13 H13 119.0 .
C12 C13 H13 119.0 .
C15 C14 C13 120.0(3) .
C15 C14 H14 120.0 .
C13 C14 H14 120.0 .
C14 C15 C16 119.0(3) .
C14 C15 H15 120.5 .
C16 C15 H15 120.5 .
C17 C16 C15 122.3(3) .
C17 C16 H16 118.8 .
C15 C16 H16 118.8 .
C16 C17 C12 118.3(2) .
C16 C17 C1 114.9(3) .
C12 C17 C1 126.7(3) .
N1 C41 C42 121.2(3) .
N1 C41 C11 113.6(2) .
C42 C41 C11 125.1(3) .
C41 C42 C43 118.9(3) .
C41 C42 H42 120.6 .
C43 C42 H42 120.6 .
C44 C43 C42 119.2(3) .
C44 C43 H43 120.4 .
C42 C43 H43 120.4 .
C43 C44 C45 118.7(3) .
C43 C44 H44 120.6 .
C45 C44 H44 120.6 .
N1 C45 C44 121.9(3) .
N1 C45 H45 119.0 .
C44 C45 H45 119.0 .
C45 N1 C41 119.9(2) .
C45 N1 Mn1 126.7(2) .
C41 N1 Mn1 113.37(19) .
N4 C46 C47 122.9(3) .
N4 C46 C11 118.9(3) .
C47 C46 C11 118.2(3) .
C48 C47 C46 118.7(4) .
C48 C47 H47 120.6 .
C46 C47 H47 120.6 .
C47 C48 C49 119.2(4) .
C47 C48 H48 120.4 .
C49 C48 H48 120.4 .
C50 C49 C48 118.1(3) .
C50 C49 H49 120.9 .
C48 C49 H49 120.9 .
N4 C50 C49 123.7(4) .
N4 C50 H50 118.1 .
C49 C50 H50 118.1 .
C46 N4 C50 117.3(3) .
C21 O12 Mn2 118.54(15) .
O12 C21 C51 107.6(2) .
O12 C21 C22 109.1(2) .
C51 C21 C22 109.7(2) .
O12 C21 C56 107.3(2) .
C51 C21 C56 111.5(2) .
C22 C21 C56 111.5(2) .
C23 C22 C27 118.8(3) .
C23 C22 C21 118.9(3) .
C27 C22 C21 122.3(2) .
C24 C23 C22 121.8(3) .
C24 C23 H23 119.1 .
C22 C23 H23 119.1 .
C25 C24 C23 119.5(3) .
C25 C24 H24 120.3 .
C23 C24 H24 120.3 .
C24 C25 C26 119.6(3) .
C24 C25 H25 120.2 .
C26 C25 H25 120.2 .
C25 C26 C27 121.6(3) .
C25 C26 H26 119.2 .
C27 C26 H26 119.2 .
C22 C27 C26 118.7(2) .
C22 C27 C3 126.8(2) .
C26 C27 C3 114.4(3) .
N2 C51 C52 121.8(2) .
N2 C51 C21 113.8(2) .
C52 C51 C21 124.4(2) .
C51 C52 C53 118.6(3) .
C51 C52 H52 120.7 .
C53 C52 H52 120.7 .
C54 C53 C52 119.2(3) .
C54 C53 H53 120.4 .
C52 C53 H53 120.4 .
C55 C54 C53 119.4(2) .
C55 C54 H54 120.3 .
C53 C54 H54 120.3 .
N2 C55 C54 121.2(3) .
N2 C55 H55 119.4 .
C54 C55 H55 119.4 .
C51 N2 C55 119.8(2) .
C51 N2 Mn2 113.33(17) .
C55 N2 Mn2 126.83(19) .
N5 C56 C57 122.3(3) .
N5 C56 C21 119.4(2) .
C57 C56 C21 118.4(3) .
C58 C57 C56 119.0(3) .
C58 C57 H57 120.5 .
C56 C57 H57 120.5 .
C59 C58 C57 118.8(3) .
C59 C58 H58 120.6 .
C57 C58 H58 120.6 .
C58 C59 C60 118.3(3) .
C58 C59 H59 120.8 .
C60 C59 H59 120.8 .
N5 C60 C59 123.8(3) .
N5 C60 H60 118.1 .
C59 C60 H60 118.1 .
C56 N5 C60 117.6(3) .
C31 O13 Mn3 119.26(16) .
O13 C31 C61 108.6(2) .
O13 C31 C32 107.4(2) .
C61 C31 C32 111.9(2) .
O13 C31 C66 109.4(2) .
C61 C31 C66 107.5(2) .
C32 C31 C66 111.9(2) .
C33 C32 C37 118.2(3) .
C33 C32 C31 119.6(2) .
C37 C32 C31 122.1(2) .
C34 C33 C32 122.2(3) .
C34 C33 H33 118.9 .
C32 C33 H33 118.9 .
C35 C34 C33 119.7(3) .
C35 C34 H34 120.1 .
C33 C34 H34 120.1 .
C34 C35 C36 118.7(3) .
C34 C35 H35 120.7 .
C36 C35 H35 120.7 .
C35 C36 C37 122.8(3) .
C35 C36 H36 118.6 .
C37 C36 H36 118.6 .
C36 C37 C32 118.4(2) .
C36 C37 C5 114.7(2) .
C32 C37 C5 126.9(2) .
N3 C61 C62 121.8(2) .
N3 C61 C31 113.5(2) .
C62 C61 C31 124.6(3) .
C61 C62 C63 118.9(3) .
C61 C62 H62 120.5 .
C63 C62 H62 120.5 .
C64 C63 C62 118.8(3) .
C64 C63 H63 120.6 .
C62 C63 H63 120.6 .
C65 C64 C63 119.4(3) .
C65 C64 H64 120.3 .
C63 C64 H64 120.3 .
N3 C65 C64 121.4(3) .
N3 C65 H65 119.3 .
C64 C65 H65 119.3 .
C61 N3 C65 119.5(3) .
C61 N3 Mn3 113.27(17) .
C65 N3 Mn3 127.2(2) .
N6 C66 C67 122.9(2) .
N6 C66 C31 117.7(2) .
C67 C66 C31 119.4(2) .
C68 C67 C66 118.7(3) .
C68 C67 H67 120.7 .
C66 C67 H67 120.7 .
C69 C68 C67 119.2(3) .
C69 C68 H68 120.4 .
C67 C68 H68 120.4 .
C68 C69 C70 118.3(3) .
C68 C69 H69 120.8 .
C70 C69 H69 120.8 .
N6 C70 C69 123.3(3) .
N6 C70 H70 118.4 .
C69 C70 H70 118.4 .
C66 N6 C70 117.7(3) .
O15 Dy1 O19 102.40(10) .
O15 Dy1 O2 136.92(8) .
O19 Dy1 O2 85.67(8) .
O15 Dy1 O17 108.26(10) .
O19 Dy1 O17 141.69(9) .
O2 Dy1 O17 87.30(8) .
O15 Dy1 O21 71.71(9) .
O19 Dy1 O21 82.10(11) .
O2 Dy1 O21 150.98(8) .
O17 Dy1 O21 86.21(11) .
O15 Dy1 O1 78.26(8) .
O19 Dy1 O1 137.27(8) .
O2 Dy1 O1 68.34(7) .
O17 Dy1 O1 72.58(8) .
O21 Dy1 O1 135.35(9) .
O15 Dy1 O20 144.86(10) .
O19 Dy1 O20 70.94(10) .
O2 Dy1 O20 77.96(9) .
O17 Dy1 O20 70.76(10) .
O21 Dy1 O20 73.19(10) .
O1 Dy1 O20 130.62(9) .
O15 Dy1 O3 74.57(9) .
O19 Dy1 O3 72.58(8) .
O2 Dy1 O3 67.66(7) .
O17 Dy1 O3 137.44(8) .
O21 Dy1 O3 131.77(10) .
O1 Dy1 O3 66.43(7) .
O20 Dy1 O3 130.98(9) .
O15 Dy1 Mn2 111.93(7) .
O19 Dy1 Mn2 118.77(7) .
O2 Dy1 Mn2 35.50(5) .
O17 Dy1 Mn2 69.79(7) .
O21 Dy1 Mn2 155.77(9) .
O1 Dy1 Mn2 34.56(5) .
O20 Dy1 Mn2 100.78(8) .
O3 Dy1 Mn2 70.10(6) .
O15 Dy1 Mn3 109.47(7) .
O19 Dy1 Mn3 69.29(7) .
O2 Dy1 Mn3 34.12(5) .
O17 Dy1 Mn3 118.96(7) .
O21 Dy1 Mn3 151.06(9) .
O1 Dy1 Mn3 70.40(6) .
O20 Dy1 Mn3 100.39(8) .
O3 Dy1 Mn3 35.17(5) .
Mn2 Dy1 Mn3 52.28(3) .
O15 Dy1 Mn1 67.34(7) .
O19 Dy1 Mn1 106.13(7) .
O2 Dy1 Mn1 69.76(5) .
O17 Dy1 Mn1 106.53(6) .
O21 Dy1 Mn1 139.05(7) .
O1 Dy1 Mn1 33.94(5) .
O20 Dy1 Mn1 147.72(8) .
O3 Dy1 Mn1 33.55(4) .
Mn2 Dy1 Mn1 51.18(3) .
Mn3 Dy1 Mn1 51.510(17) .
C71 O14 Mn1 127.42(18) .
O15 C71 O14 125.2(3) .
O15 C71 C72 119.1(3) .
O14 C71 C72 115.7(3) .
C71 C72 H72A 109.5 .
C71 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
C71 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
C71 O15 Dy1 135.1(2) .
C73 O16 Mn2 129.4(2) .
O17 C73 O16 125.2(3) .
O17 C73 C74 119.5(3) .
O16 C73 C74 115.3(3) .
C73 C74 H74A 109.5 .
C73 C74 H74B 109.5 .
H74A C74 H74B 109.5 .
C73 C74 H74C 109.5 .
H74A C74 H74C 109.5 .
H74B C74 H74C 109.5 .
C73 O17 Dy1 128.7(2) .
C75 O18 Mn3 128.8(2) .
O19 C75 O18 125.4(3) .
O19 C75 C76 118.4(3) .
O18 C75 C76 116.2(3) .
C75 C76 H76A 109.5 .
C75 C76 H76B 109.5 .
H76A C76 H76B 109.5 .
C75 C76 H76C 109.5 .
H76A C76 H76C 109.5 .
H76B C76 H76C 109.5 .
C75 O19 Dy1 130.1(2) .
O12T S1T O13T 112.3(6) .
O12T S1T O11T 118.1(5) .
O13T S1T O11T 112.6(5) .
O12T S1T C1T 104.8(4) .
O13T S1T C1T 99.9(6) .
O11T S1T C1T 107.0(5) .
F12T C1T F13T 104.7(7) .
F12T C1T F11T 107.5(8) .
F13T C1T F11T 107.8(7) .
F12T C1T S1T 114.0(6) .
F13T C1T S1T 110.2(6) .
F11T C1T S1T 112.1(5) .
O22T S2T O21T 113.8(10) .
O22T S2T O23T 118.7(10) .
O21T S2T O23T 112.7(9) .
O22T S2T C2T 109.1(8) .
O21T S2T C2T 98.5(8) .
O23T S2T C2T 100.9(8) .
F21T C2T F23T 110.0(13) .
F21T C2T F22T 106.3(12) .
F23T C2T F22T 108.8(12) .
F21T C2T S2T 113.5(11) .
F23T C2T S2T 104.2(9) .
F22T C2T S2T 114.0(10) .
O31T S3T O33T 117.4(14) .
O31T S3T O32T 120.2(14) .
O33T S3T O32T 115.2(15) .
O31T S3T C3T 96.6(11) .
O33T S3T C3T 102.0(12) .
O32T S3T C3T 98.7(12) .
F33T C3T F31T 105.1(15) .
F33T C3T F32T 109.5(15) .
F31T C3T F32T 106.0(14) .
F33T C3T S3T 116.7(13) .
F31T C3T S3T 110.8(12) .
F32T C3T S3T 108.2(12) .
C3T F31T F31T 98.9(15) 2_556
N1U C1U C2U 174.7(8) .
C1U C2U H2U1 109.5 .
C1U C2U H2U2 109.5 .
H2U1 C2U H2U2 109.5 .
C1U C2U H2U3 109.5 .
H2U1 C2U H2U3 109.5 .
H2U2 C2U H2U3 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O11 1.850(2) .
Mn1 O3 1.8523(19) .
Mn1 O1 1.877(2) .
Mn1 O4 1.926(2) .
Mn1 O14 1.941(2) .
Mn1 N1 2.069(2) .
Mn1 Mn2 2.8224(14) .
Mn1 Mn3 2.8490(8) .
Mn1 Dy1 3.3042(9) .
O1 Mn2 1.849(2) .
O1 Dy1 2.399(2) .
Mn2 O12 1.8559(19) .
Mn2 O2 1.8972(19) .
Mn2 O4 1.902(2) .
Mn2 O16 1.948(2) .
Mn2 N2 2.050(2) .
Mn2 Mn3 2.8549(11) .
Mn2 Dy1 3.2280(10) .
O2 Mn3 1.858(2) .
O2 Dy1 2.336(2) .
Mn3 O13 1.849(2) .
Mn3 O3 1.885(2) .
Mn3 O4 1.9239(19) .
Mn3 O18 1.955(2) .
Mn3 N3 2.070(2) .
Mn3 Dy1 3.2515(10) .
O3 Dy1 2.444(2) .
C1 C2 1.394(4) .
C1 C6 1.402(4) .
C1 C17 1.504(3) .
C2 C3 1.404(3) .
C2 H2 0.9500 .
C3 C4 1.397(3) .
C3 C27 1.502(4) .
C4 C5 1.397(4) .
C4 H4 0.9500 .
C5 C6 1.397(3) .
C5 C37 1.505(4) .
C6 H6 0.9500 .
O11 C11 1.411(3) .
C11 C41 1.510(4) .
C11 C12 1.541(5) .
C11 C46 1.545(4) .
C12 C13 1.410(4) .
C12 C17 1.410(4) .
C13 C14 1.383(6) .
C13 H13 0.9500 .
C14 C15 1.372(5) .
C14 H14 0.9500 .
C15 C16 1.398(4) .
C15 H15 0.9500 .
C16 C17 1.398(5) .
C16 H16 0.9500 .
C41 N1 1.345(4) .
C41 C42 1.389(4) .
C42 C43 1.391(5) .
C42 H42 0.9500 .
C43 C44 1.384(5) .
C43 H43 0.9500 .
C44 C45 1.388(4) .
C44 H44 0.9500 .
C45 N1 1.331(4) .
C45 H45 0.9500 .
C46 N4 1.326(4) .
C46 C47 1.390(5) .
C47 C48 1.382(5) .
C47 H47 0.9500 .
C48 C49 1.382(7) .
C48 H48 0.9500 .
C49 C50 1.369(7) .
C49 H49 0.9500 .
C50 N4 1.356(5) .
C50 H50 0.9500 .
O12 C21 1.417(3) .
C21 C51 1.525(3) .
C21 C22 1.531(4) .
C21 C56 1.540(4) .
C22 C23 1.401(4) .
C22 C27 1.404(4) .
C23 C24 1.391(5) .
C23 H23 0.9500 .
C24 C25 1.382(6) .
C24 H24 0.9500 .
C25 C26 1.390(4) .
C25 H25 0.9500 .
C26 C27 1.405(4) .
C26 H26 0.9500 .
C51 N2 1.348(3) .
C51 C52 1.384(4) .
C52 C53 1.398(4) .
C52 H52 0.9500 .
C53 C54 1.391(4) .
C53 H53 0.9500 .
C54 C55 1.380(4) .
C54 H54 0.9500 .
C55 N2 1.352(3) .
C55 H55 0.9500 .
C56 N5 1.335(4) .
C56 C57 1.399(4) .
C57 C58 1.385(5) .
C57 H57 0.9500 .
C58 C59 1.379(6) .
C58 H58 0.9500 .
C59 C60 1.383(5) .
C59 H59 0.9500 .
C60 N5 1.340(4) .
C60 H60 0.9500 .
O13 C31 1.400(3) .
C31 C61 1.520(3) .
C31 C32 1.537(4) .
C31 C66 1.550(3) .
C32 C33 1.400(4) .
C32 C37 1.419(4) .
C33 C34 1.392(4) .
C33 H33 0.9500 .
C34 C35 1.390(4) .
C34 H34 0.9500 .
C35 C36 1.388(4) .
C35 H35 0.9500 .
C36 C37 1.400(4) .
C36 H36 0.9500 .
C61 N3 1.342(4) .
C61 C62 1.384(4) .
C62 C63 1.388(4) .
C62 H62 0.9500 .
C63 C64 1.385(5) .
C63 H63 0.9500 .
C64 C65 1.383(5) .
C64 H64 0.9500 .
C65 N3 1.343(3) .
C65 H65 0.9500 .
C66 N6 1.337(4) .
C66 C67 1.390(4) .
C67 C68 1.387(4) .
C67 H67 0.9500 .
C68 C69 1.379(5) .
C68 H68 0.9500 .
C69 C70 1.390(5) .
C69 H69 0.9500 .
C70 N6 1.343(4) .
C70 H70 0.9500 .
Dy1 O15 2.307(2) .
Dy1 O19 2.321(2) .
Dy1 O17 2.337(3) .
Dy1 O21 2.361(3) .
Dy1 O20 2.422(2) .
O14 C71 1.270(4) .
C71 O15 1.252(4) .
C71 C72 1.500(4) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
O16 C73 1.273(4) .
C73 O17 1.242(4) .
C73 C74 1.507(5) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
O18 C75 1.270(4) .
C75 O19 1.251(4) .
C75 C76 1.508(4) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
O11T S1T 1.469(7) .
O12T S1T 1.421(5) .
O13T S1T 1.443(9) .
S1T C1T 1.807(9) .
C1T F12T 1.274(9) .
C1T F13T 1.319(9) .
C1T F11T 1.346(9) .
O21T S2T 1.433(11) .
O22T S2T 1.416(10) .
O23T S2T 1.455(9) .
S2T C2T 1.840(13) .
C2T F21T 1.290(12) .
C2T F23T 1.316(12) .
C2T F22T 1.329(12) .
O31T S3T 1.425(12) .
O32T S3T 1.442(12) .
O33T S3T 1.438(13) .
S3T C3T 1.840(15) .
C3T F33T 1.278(13) .
C3T F31T 1.303(13) .
C3T F32T 1.316(13) .
F31T F31T 1.62(3) 2_556
N1U C1U 1.134(7) .
C1U C2U 1.402(8) .
C2U H2U1 0.9800 .
C2U H2U2 0.9800 .
C2U H2U3 0.9800 .
