#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302013.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_4302013
loop_
_publ_author_name
'Muhammad Nadeem Akhtar'
'Yan-Zhen Zheng'
'Yanhua Lan'
'Valeriu Mereacre'
'Christopher E. Anson'
'Annie K. Powell'
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       powell@aoc.uni-karlsruhe.de
_publ_contact_author_phone       '+49 721 608 2135'
_publ_section_title
;
Family of Heterometallic Semicircular MnIII2LnIII3 Strands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3502
_journal_page_last               3504
_journal_paper_doi               10.1021/ic9000686
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C80 H160 Mn2 N5 O26 Dy3, C2 H3 N'
_chemical_formula_sum            'C82 H163 Dy3 Mn2 N6 O26'
_chemical_formula_weight         2246.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.699(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5013(6)
_cell_length_b                   29.8075(13)
_cell_length_c                   20.5822(7)
_cell_measurement_reflns_used    74635
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      1.37
_cell_volume                     10550.5(7)
_computing_cell_refinement       'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_data_collection       'WinXpose 1.05 (Stoe & Cie GmbH, 2000)'
_computing_data_reduction        'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72230
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.85
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4612
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.665
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         22433
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0991P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                17819
_reflns_number_total             22433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9000686_si_001_2.cif
_cod_data_source_block           p215
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.132208(12) 0.159769(7) 0.409984(12) 0.03805(7) Uani 1 1 d . A .
Dy2 Dy 0.467695(13) 0.218177(8) 0.357531(12) 0.03887(7) Uani 1 1 d . A .
Dy3 Dy 0.074714(13) 0.362767(8) 0.459340(11) 0.03813(7) Uani 1 1 d . A .
Mn1 Mn 0.32497(4) 0.15792(3) 0.40777(4) 0.03831(16) Uani 1 1 d . A .
Mn2 Mn 0.03516(4) 0.25687(2) 0.40939(4) 0.03723(16) Uani 1 1 d . A .
N1 N 0.1405(3) 0.14045(15) 0.5376(2) 0.0467(10) Uani 1 1 d . . .
C1A C 0.2240(6) 0.1438(4) 0.5769(6) 0.042(2) Uiso 0.50 1 d P A 1
H1A1 H 0.2334 0.1744 0.5956 0.051 Uiso 0.50 1 calc PR A 1
H1A2 H 0.2314 0.1221 0.6139 0.051 Uiso 0.50 1 calc PR A 1
C2A C 0.2800(7) 0.1341(4) 0.5324(6) 0.050(2) Uiso 0.50 1 d P A 1
H2A1 H 0.2758 0.1022 0.5185 0.060 Uiso 0.50 1 calc PR A 1
H2A2 H 0.3339 0.1396 0.5559 0.060 Uiso 0.50 1 calc PR A 1
C1B C 0.2214(6) 0.1278(4) 0.5591(5) 0.039(2) Uiso 0.50 1 d P A 2
H1B1 H 0.2297 0.0980 0.5404 0.046 Uiso 0.50 1 calc PR A 2
H1B2 H 0.2319 0.1249 0.6079 0.046 Uiso 0.50 1 calc PR A 2
C2B C 0.2794(6) 0.1607(4) 0.5393(5) 0.042(2) Uiso 0.50 1 d P A 2
H2B1 H 0.2755 0.1902 0.5605 0.050 Uiso 0.50 1 calc PR A 2
H2B2 H 0.3332 0.1493 0.5530 0.050 Uiso 0.50 1 calc PR A 2
O1 O 0.2611(2) 0.16449(14) 0.47212(18) 0.0467(8) Uani 1 1 d . . .
C3 C 0.1026(4) 0.1786(2) 0.5642(3) 0.0627(16) Uani 1 1 d . A .
H3A H 0.1185 0.1788 0.6130 0.075 Uiso 1 1 calc R . .
H3B H 0.0456 0.1741 0.5537 0.075 Uiso 1 1 calc R . .
C4 C 0.1216(4) 0.2236(2) 0.5379(3) 0.0615(17) Uani 1 1 d . . .
H4A H 0.0869 0.2467 0.5511 0.074 Uiso 1 1 calc R A .
H4B H 0.1759 0.2317 0.5570 0.074 Uiso 1 1 calc R . .
O2 O 0.11211(19) 0.22234(11) 0.46890(17) 0.0387(7) Uani 1 1 d . A .
C5 C 0.0996(5) 0.0983(3) 0.5448(4) 0.074(2) Uani 1 1 d . A .
H5A H 0.1264 0.0739 0.5252 0.089 Uiso 1 1 calc R . .
H5B H 0.0464 0.1007 0.5183 0.089 Uiso 1 1 calc R . .
C6 C 0.0927(5) 0.0843(3) 0.6148(4) 0.088(3) Uani 1 1 d D . .
H6A1 H 0.0540 0.1032 0.6313 0.105 Uiso 0.50 1 calc PR A 1
H6A2 H 0.1435 0.0877 0.6450 0.105 Uiso 0.50 1 calc PR A 1
H6B1 H 0.0825 0.1114 0.6395 0.105 Uiso 0.50 1 calc PR A 2
H6B2 H 0.1435 0.0720 0.6369 0.105 Uiso 0.50 1 calc PR A 2
C7A C 0.0664(16) 0.0337(6) 0.6119(13) 0.113(7) Uiso 0.50 1 d PD A 1
H7A1 H 0.0165 0.0313 0.5803 0.135 Uiso 0.50 1 calc PR A 1
H7A2 H 0.1054 0.0159 0.5937 0.135 Uiso 0.50 1 calc PR A 1
C8A C 0.0566(16) 0.0136(10) 0.6727(14) 0.134(9) Uiso 0.50 1 d P A 1
H8A1 H 0.0371 -0.0171 0.6644 0.201 Uiso 0.50 1 calc PR A 1
H8A2 H 0.0192 0.0311 0.6923 0.201 Uiso 0.50 1 calc PR A 1
H8A3 H 0.1067 0.0129 0.7033 0.201 Uiso 0.50 1 calc PR A 1
C7B C 0.0299(11) 0.0496(6) 0.6203(9) 0.082(4) Uiso 0.50 1 d P A 2
H7B1 H 0.0234 0.0462 0.6668 0.098 Uiso 0.50 1 calc PR A 2
H7B2 H -0.0205 0.0586 0.5931 0.098 Uiso 0.50 1 calc PR A 2
C8B C 0.0582(13) 0.0064(8) 0.5949(12) 0.106(6) Uiso 0.50 1 d P A 2
H8B1 H 0.0203 -0.0175 0.5973 0.158 Uiso 0.50 1 calc PR A 2
H8B2 H 0.1084 -0.0018 0.6221 0.158 Uiso 0.50 1 calc PR A 2
H8B3 H 0.0643 0.0104 0.5489 0.158 Uiso 0.50 1 calc PR A 2
N2 N 0.0893(3) 0.13856(16) 0.2807(3) 0.0517(11) Uani 1 1 d D . .
C9 C 0.1607(4) 0.1398(3) 0.2535(3) 0.0620(16) Uani 1 1 d . A .
H9A H 0.1469 0.1436 0.2049 0.074 Uiso 1 1 calc R . .
H9B H 0.1880 0.1107 0.2623 0.074 Uiso 1 1 calc R . .
C10 C 0.2150(3) 0.1769(3) 0.2818(3) 0.0628(17) Uani 1 1 d . . .
H10A H 0.2648 0.1738 0.2660 0.075 Uiso 1 1 calc R A .
H10B H 0.1918 0.2062 0.2665 0.075 Uiso 1 1 calc R . .
O3 O 0.22890(19) 0.17540(12) 0.35114(18) 0.0417(7) Uani 1 1 d . A .
C11A C 0.0228(6) 0.1678(4) 0.2604(6) 0.042(2) Uiso 0.50 1 d PD A 1
H11A H -0.0210 0.1572 0.2807 0.050 Uiso 0.50 1 calc PR A 1
H11B H 0.0062 0.1660 0.2118 0.050 Uiso 0.50 1 calc PR A 1
C12A C 0.0403(6) 0.2162(3) 0.2799(5) 0.038(2) Uiso 0.50 1 d P A 1
H12A H 0.0795 0.2282 0.2555 0.046 Uiso 0.50 1 calc PR A 1
H12B H -0.0076 0.2344 0.2682 0.046 Uiso 0.50 1 calc PR A 1
C11B C 0.0430(7) 0.1765(4) 0.2414(6) 0.048(3) Uiso 0.50 1 d PD A 2
H11C H 0.0784 0.1951 0.2203 0.057 Uiso 0.50 1 calc PR A 2
H11D H 0.0030 0.1636 0.2060 0.057 Uiso 0.50 1 calc PR A 2
C12B C 0.0046(7) 0.2052(4) 0.2850(5) 0.044(2) Uiso 0.50 1 d P A 2
H12C H -0.0379 0.1884 0.2998 0.053 Uiso 0.50 1 calc PR A 2
H12D H -0.0177 0.2322 0.2608 0.053 Uiso 0.50 1 calc PR A 2
O4 O 0.0673(2) 0.21859(12) 0.34511(17) 0.0433(8) Uani 1 1 d . . .
C13A C 0.0662(11) 0.0914(6) 0.2706(9) 0.067(4) Uiso 0.50 1 d P A 1
H13A H 0.0205 0.0856 0.2914 0.081 Uiso 0.50 1 calc PR A 1
H13B H 0.1092 0.0720 0.2926 0.081 Uiso 0.50 1 calc PR A 1
C14A C 0.0443(9) 0.0782(5) 0.1903(7) 0.062(3) Uiso 0.50 1 d P A 1
H14A H 0.0070 0.1003 0.1664 0.074 Uiso 0.50 1 calc PR A 1
H14B H 0.0918 0.0787 0.1707 0.074 Uiso 0.50 1 calc PR A 1
C15A C 0.0087(16) 0.0317(9) 0.1844(11) 0.115(7) Uiso 0.50 1 d PD A 1
H15A H -0.0395 0.0315 0.2030 0.138 Uiso 0.50 1 calc PR A 1
H15B H 0.0456 0.0098 0.2092 0.138 Uiso 0.50 1 calc PR A 1
C16A C -0.0098(19) 0.0189(11) 0.1098(12) 0.153(11) Uiso 0.50 1 d PD A 1
H16A H -0.0296 -0.0119 0.1051 0.229 Uiso 0.50 1 calc PR A 1
H16B H 0.0377 0.0211 0.0912 0.229 Uiso 0.50 1 calc PR A 1
H16C H -0.0491 0.0395 0.0863 0.229 Uiso 0.50 1 calc PR A 1
C13B C 0.0410(11) 0.0960(6) 0.2734(9) 0.069(5) Uiso 0.50 1 d P A 2
H13C H 0.0656 0.0751 0.3085 0.083 Uiso 0.50 1 calc PR A 2
H13D H -0.0106 0.1039 0.2833 0.083 Uiso 0.50 1 calc PR A 2
C14B C 0.0276(8) 0.0716(5) 0.2129(7) 0.055(3) Uiso 0.50 1 d P A 2
H14C H 0.0785 0.0618 0.2034 0.066 Uiso 0.50 1 calc PR A 2
H14D H 0.0040 0.0921 0.1769 0.066 Uiso 0.50 1 calc PR A 2
C15B C -0.0249(15) 0.0301(9) 0.2112(13) 0.116(7) Uiso 0.50 1 d P A 2
H15C H -0.0023 0.0096 0.2476 0.139 Uiso 0.50 1 calc PR A 2
H15D H -0.0767 0.0396 0.2188 0.139 Uiso 0.50 1 calc PR A 2
C16B C -0.0347(16) 0.0047(10) 0.1459(14) 0.132(9) Uiso 0.50 1 d P A 2
H16D H -0.0689 -0.0212 0.1472 0.198 Uiso 0.50 1 calc PR A 2
H16E H 0.0163 -0.0057 0.1387 0.198 Uiso 0.50 1 calc PR A 2
H16F H -0.0576 0.0247 0.1096 0.198 Uiso 0.50 1 calc PR A 2
N3 N 0.5199(2) 0.15233(16) 0.2904(2) 0.0456(10) Uani 1 1 d . . .
C17 C 0.4487(3) 0.1301(2) 0.2557(3) 0.0514(13) Uani 1 1 d . . .
H17A H 0.4629 0.1026 0.2337 0.062 Uiso 1 1 calc R . .
H17B H 0.4207 0.1504 0.2213 0.062 Uiso 1 1 calc R . .
C18 C 0.3957(3) 0.11775(19) 0.3034(3) 0.0482(12) Uani 1 1 d . A .
H18A H 0.3459 0.1057 0.2789 0.058 Uiso 1 1 calc R . .
H18B H 0.4205 0.0945 0.3347 0.058 Uiso 1 1 calc R . .
O5 O 0.38229(19) 0.15700(11) 0.33833(18) 0.0406(7) Uani 1 1 d . . .
C19 C 0.5601(3) 0.1761(2) 0.2428(3) 0.0525(13) Uani 1 1 d . . .
H19A H 0.5215 0.1931 0.2109 0.063 Uiso 1 1 calc R . .
H19B H 0.5853 0.1539 0.2178 0.063 Uiso 1 1 calc R . .
C20 C 0.6210(4) 0.2081(2) 0.2787(3) 0.0593(15) Uani 1 1 d . A .
H20A H 0.6651 0.1911 0.3043 0.071 Uiso 1 1 calc R . .
H20B H 0.6409 0.2275 0.2466 0.071 Uiso 1 1 calc R . .
O6 O 0.5850(2) 0.23464(16) 0.3219(2) 0.0583(11) Uani 1 1 d D . .
H6 H 0.624(3) 0.243(2) 0.354(3) 0.070 Uiso 1 1 d D . .
C21 C 0.5730(3) 0.1205(2) 0.3333(3) 0.0537(13) Uani 1 1 d . . .
H21A H 0.5424 0.1050 0.3626 0.064 Uiso 1 1 calc R . .
H21B H 0.6135 0.1383 0.3620 0.064 Uiso 1 1 calc R . .
C22 C 0.6138(4) 0.0844(2) 0.2986(4) 0.0650(17) Uani 1 1 d . . .
H22A H 0.5762 0.0714 0.2616 0.078 Uiso 1 1 calc R . .
H22B H 0.6562 0.0985 0.2799 0.078 Uiso 1 1 calc R . .
C23 C 0.6467(5) 0.0480(3) 0.3452(5) 0.083(2) Uani 1 1 d . . .
H23A H 0.6038 0.0329 0.3617 0.099 Uiso 1 1 calc R . .
H23B H 0.6818 0.0614 0.3835 0.099 Uiso 1 1 calc R . .
C24 C 0.6922(6) 0.0129(3) 0.3123(6) 0.109(3) Uani 1 1 d . . .
H24A H 0.7125 -0.0103 0.3447 0.163 Uiso 1 1 calc R . .
H24B H 0.7355 0.0277 0.2967 0.163 Uiso 1 1 calc R . .
H24C H 0.6574 -0.0008 0.2748 0.163 Uiso 1 1 calc R . .
N4 N -0.0382(3) 0.37612(15) 0.5251(2) 0.0429(9) Uani 1 1 d . . .
C25 C -0.0555(3) 0.33206(19) 0.5511(3) 0.0482(12) Uani 1 1 d . . .
H25A H -0.1061 0.3334 0.5659 0.058 Uiso 1 1 calc R . .
H25B H -0.0149 0.3245 0.5899 0.058 Uiso 1 1 calc R . .
C26 C -0.0584(3) 0.29576(18) 0.4994(3) 0.0446(11) Uani 1 1 d . A .
H26A H -0.0672 0.2662 0.5187 0.053 Uiso 1 1 calc R . .
H26B H -0.1017 0.3016 0.4620 0.053 Uiso 1 1 calc R . .
O7 O 0.01310(19) 0.29545(11) 0.47659(17) 0.0390(7) Uani 1 1 d . . .
C27 C -0.0034(3) 0.40661(18) 0.5796(3) 0.0457(11) Uani 1 1 d . . .
H27A H 0.0394 0.3909 0.6091 0.055 Uiso 1 1 calc R . .
H27B H -0.0432 0.4149 0.6059 0.055 Uiso 1 1 calc R . .
C28 C 0.0278(4) 0.4486(2) 0.5527(3) 0.0556(14) Uani 1 1 d . A .
H28A H -0.0155 0.4669 0.5283 0.067 Uiso 1 1 calc R . .
H28B H 0.0568 0.4669 0.5892 0.067 Uiso 1 1 calc R . .
O8 O 0.0782(3) 0.43460(13) 0.5092(2) 0.0531(10) Uani 1 1 d D . .
H8 H 0.070(4) 0.450(2) 0.472(2) 0.064 Uiso 1 1 d D . .
C29 C -0.1078(3) 0.3966(2) 0.4826(3) 0.0530(13) Uani 1 1 d . . .
H29A H -0.1334 0.3732 0.4520 0.064 Uiso 1 1 calc R . .
H29B H -0.0895 0.4202 0.4553 0.064 Uiso 1 1 calc R . .
C30 C -0.1695(4) 0.4175(2) 0.5173(4) 0.0634(16) Uani 1 1 d . C .
H30A H -0.1853 0.3953 0.5481 0.076 Uiso 1 1 calc R . .
H30B H -0.1470 0.4437 0.5436 0.076 Uiso 1 1 calc R . .
C31 C -0.2399(5) 0.4320(4) 0.4678(5) 0.098(3) Uani 1 1 d D . .
H31A H -0.2653 0.4054 0.4443 0.118 Uiso 1 1 calc R B 1
H31B H -0.2236 0.4522 0.4346 0.118 Uiso 1 1 calc R B 1
C32A C -0.2974(9) 0.4564(5) 0.5029(8) 0.111(4) Uiso 0.74 1 d P C 1
H32A H -0.3428 0.4657 0.4704 0.167 Uiso 0.74 1 calc PR C 1
H32B H -0.2722 0.4829 0.5257 0.167 Uiso 0.74 1 calc PR C 1
H32C H -0.3139 0.4362 0.5352 0.167 Uiso 0.74 1 calc PR C 1
C32B C -0.216(4) 0.4695(18) 0.423(3) 0.18(3) Uiso 0.26 1 d PD C 2
H32D H -0.2615 0.4791 0.3913 0.274 Uiso 0.26 1 calc PR C 2
H32E H -0.1761 0.4580 0.4001 0.274 Uiso 0.26 1 calc PR C 2
H32F H -0.1951 0.4951 0.4511 0.274 Uiso 0.26 1 calc PR C 2
N5A N 0.2835(5) 0.3061(3) 0.4366(4) 0.0409(17) Uiso 0.53 1 d P A 1
H51 H 0.2478 0.3241 0.4526 0.049 Uiso 0.53 1 calc PR A 1
C33A C 0.3047(6) 0.2695(3) 0.4877(5) 0.043(2) Uiso 0.53 1 d P A 1
H33A H 0.2609 0.2481 0.4834 0.051 Uiso 0.53 1 calc PR A 1
H33B H 0.3109 0.2832 0.5322 0.051 Uiso 0.53 1 calc PR A 1
C34A C 0.3787(6) 0.2436(4) 0.4831(5) 0.043(2) Uiso 0.53 1 d P A 1
H34A H 0.4243 0.2638 0.4935 0.051 Uiso 0.53 1 calc PR A 1
H34B H 0.3859 0.2188 0.5156 0.051 Uiso 0.53 1 calc PR A 1
N5B N 0.2774(7) 0.3015(4) 0.3735(5) 0.052(2) Uiso 0.47 1 d P A 2
H52 H 0.3194 0.2900 0.3571 0.062 Uiso 0.47 1 calc PR A 2
C33B C 0.2839(7) 0.2822(5) 0.4425(6) 0.050(3) Uiso 0.47 1 d P A 2
H33C H 0.2401 0.2614 0.4438 0.060 Uiso 0.47 1 calc PR A 2
H33D H 0.2812 0.3067 0.4746 0.060 Uiso 0.47 1 calc PR A 2
C34B C 0.3609(7) 0.2572(4) 0.4614(6) 0.043(2) Uiso 0.47 1 d P A 2
H34C H 0.4039 0.2792 0.4667 0.052 Uiso 0.47 1 calc PR A 2
H34D H 0.3625 0.2424 0.5047 0.052 Uiso 0.47 1 calc PR A 2
O9 O 0.37320(19) 0.22542(12) 0.41627(19) 0.0429(8) Uani 1 1 d . . .
C35A C 0.2396(6) 0.2876(3) 0.3705(5) 0.041(2) Uiso 0.53 1 d P A 1
H35A H 0.2715 0.2916 0.3359 0.050 Uiso 0.53 1 calc PR A 1
H35B H 0.2297 0.2552 0.3748 0.050 Uiso 0.53 1 calc PR A 1
C36A C 0.1639(6) 0.3122(3) 0.3511(5) 0.039(2) Uiso 0.53 1 d P A 1
H36A H 0.1746 0.3441 0.3431 0.046 Uiso 0.53 1 calc PR A 1
H36B H 0.1350 0.2994 0.3093 0.046 Uiso 0.53 1 calc PR A 1
C35B C 0.2072(7) 0.2886(5) 0.3255(7) 0.053(3) Uiso 0.47 1 d P A 2
H35C H 0.1986 0.2561 0.3302 0.063 Uiso 0.47 1 calc PR A 2
H35D H 0.2175 0.2937 0.2804 0.063 Uiso 0.47 1 calc PR A 2
C36B C 0.1331(7) 0.3130(4) 0.3318(6) 0.038(2) Uiso 0.47 1 d P A 2
H36C H 0.1377 0.3450 0.3203 0.046 Uiso 0.47 1 calc PR A 2
H36D H 0.0890 0.3000 0.3004 0.046 Uiso 0.47 1 calc PR A 2
O10 O 0.1179(2) 0.30944(12) 0.39915(18) 0.0423(8) Uani 1 1 d . . .
C37A C 0.3502(6) 0.3360(4) 0.4320(5) 0.049(2) Uiso 0.53 1 d P A 1
H37A H 0.3889 0.3190 0.4124 0.059 Uiso 0.53 1 calc PR A 1
H37B H 0.3754 0.3452 0.4772 0.059 Uiso 0.53 1 calc PR A 1
C38A C 0.3272(8) 0.3779(5) 0.3908(7) 0.061(3) Uiso 0.53 1 d P A 1
H38A H 0.3054 0.3688 0.3449 0.073 Uiso 0.53 1 calc PR A 1
H38B H 0.2858 0.3938 0.4085 0.073 Uiso 0.53 1 calc PR A 1
C39A C 0.3932(9) 0.4094(6) 0.3901(8) 0.075(4) Uiso 0.53 1 d P A 1
H39A H 0.4060 0.4250 0.4331 0.090 Uiso 0.53 1 calc PR A 1
H39B H 0.4397 0.3922 0.3835 0.090 Uiso 0.53 1 calc PR A 1
C40A C 0.374(3) 0.4408(17) 0.339(2) 0.26(2) Uiso 0.53 1 d P A 1
H40A H 0.4179 0.4611 0.3395 0.396 Uiso 0.53 1 calc PR A 1
H40B H 0.3285 0.4580 0.3465 0.396 Uiso 0.53 1 calc PR A 1
H40C H 0.3618 0.4252 0.2968 0.396 Uiso 0.53 1 calc PR A 1
C37B C 0.2877(8) 0.3522(5) 0.3743(7) 0.056(3) Uiso 0.47 1 d P A 2
H37C H 0.2827 0.3629 0.3282 0.067 Uiso 0.47 1 calc PR A 2
H37D H 0.2451 0.3659 0.3932 0.067 Uiso 0.47 1 calc PR A 2
C38B C 0.3637(9) 0.3681(5) 0.4130(8) 0.063(3) Uiso 0.47 1 d P A 2
H38C H 0.4064 0.3557 0.3929 0.076 Uiso 0.47 1 calc PR A 2
H38D H 0.3700 0.3563 0.4587 0.076 Uiso 0.47 1 calc PR A 2
C39B C 0.3704(13) 0.4201(7) 0.4156(11) 0.092(6) Uiso 0.47 1 d P A 2
H39C H 0.3773 0.4314 0.3718 0.111 Uiso 0.47 1 calc PR A 2
H39D H 0.3216 0.4330 0.4254 0.111 Uiso 0.47 1 calc PR A 2
C40B C 0.4339(11) 0.4347(7) 0.4644(10) 0.086(5) Uiso 0.47 1 d P A 2
H40D H 0.4365 0.4675 0.4643 0.130 Uiso 0.47 1 calc PR A 2
H40E H 0.4824 0.4223 0.4547 0.130 Uiso 0.47 1 calc PR A 2
H40F H 0.4266 0.4242 0.5080 0.130 Uiso 0.47 1 calc PR A 2
O11 O 0.1687(2) 0.08565(11) 0.4100(2) 0.0489(9) Uani 1 1 d . . .
O12 O 0.2925(2) 0.08605(13) 0.3952(2) 0.0529(9) Uani 1 1 d . . .
C41 C 0.2324(3) 0.06655(19) 0.4049(3) 0.0492(12) Uani 1 1 d . A .
C42 C 0.2360(3) 0.01500(19) 0.4122(3) 0.0606(16) Uani 1 1 d D . .
C43A C 0.1559(7) -0.0052(4) 0.4138(9) 0.086(4) Uani 0.62 1 d PD A 1
H43A H 0.1326 0.0101 0.4475 0.129 Uiso 0.62 1 calc PR A 1
H43B H 0.1615 -0.0372 0.4244 0.129 Uiso 0.62 1 calc PR A 1
H43C H 0.1222 -0.0014 0.3704 0.129 Uiso 0.62 1 calc PR A 1
C44A C 0.2800(9) 0.0047(3) 0.4837(6) 0.082(4) Uani 0.62 1 d PD A 1
H44A H 0.2523 0.0186 0.5157 0.123 Uiso 0.62 1 calc PR A 1
H44B H 0.3329 0.0169 0.4896 0.123 Uiso 0.62 1 calc PR A 1
H44C H 0.2825 -0.0278 0.4907 0.123 Uiso 0.62 1 calc PR A 1
C45A C 0.2782(10) -0.0052(4) 0.3627(7) 0.086(4) Uani 0.62 1 d PD A 1
H45A H 0.2797 -0.0378 0.3679 0.130 Uiso 0.62 1 calc PR A 1
H45B H 0.3314 0.0066 0.3697 0.130 Uiso 0.62 1 calc PR A 1
H45C H 0.2512 0.0025 0.3180 0.130 Uiso 0.62 1 calc PR A 1
C43B C 0.1992(16) -0.0020(9) 0.4677(11) 0.096(7) Uiso 0.38 1 d PD A 2
H43D H 0.2032 -0.0348 0.4698 0.144 Uiso 0.38 1 calc PR A 2
H43E H 0.1443 0.0068 0.4601 0.144 Uiso 0.38 1 calc PR A 2
H43F H 0.2262 0.0109 0.5096 0.144 Uiso 0.38 1 calc PR A 2
C44B C 0.3188(9) -0.0007(8) 0.4115(12) 0.079(5) Uiso 0.38 1 d PD A 2
H44D H 0.3383 0.0141 0.3754 0.118 Uiso 0.38 1 calc PR A 2
H44E H 0.3190 -0.0333 0.4051 0.118 Uiso 0.38 1 calc PR A 2
H44F H 0.3523 0.0069 0.4537 0.118 Uiso 0.38 1 calc PR A 2
C45B C 0.1933(17) -0.0042(10) 0.3454(10) 0.109(8) Uiso 0.38 1 d PD A 2
H45D H 0.2176 0.0074 0.3096 0.164 Uiso 0.38 1 calc PR A 2
H45E H 0.1386 0.0050 0.3380 0.164 Uiso 0.38 1 calc PR A 2
H45F H 0.1967 -0.0370 0.3464 0.164 Uiso 0.38 1 calc PR A 2
O13 O 0.00263(19) 0.14222(13) 0.4118(2) 0.0459(8) Uani 1 1 d . . .
O14 O -0.0549(2) 0.20831(13) 0.4245(2) 0.0494(9) Uani 1 1 d . . .
C46 C -0.0551(3) 0.16647(19) 0.4189(3) 0.0449(11) Uani 1 1 d . A .
C47 C -0.1337(3) 0.1423(2) 0.4189(3) 0.0531(14) Uani 1 1 d D . .
C48A C -0.1946(5) 0.1764(4) 0.4347(6) 0.077(3) Uani 0.75 1 d PD A 1
H48A H -0.1778 0.1880 0.4796 0.116 Uiso 0.75 1 calc PR A 1
H48B H -0.2450 0.1615 0.4314 0.116 Uiso 0.75 1 calc PR A 1
H48C H -0.1994 0.2013 0.4030 0.116 Uiso 0.75 1 calc PR A 1
C49A C -0.1235(5) 0.1071(4) 0.4719(5) 0.076(3) Uani 0.75 1 d PD A 1
H49A H -0.1056 0.1212 0.5150 0.114 Uiso 0.75 1 calc PR A 1
H49B H -0.0848 0.0850 0.4636 0.114 Uiso 0.75 1 calc PR A 1
H49C H -0.1732 0.0920 0.4718 0.114 Uiso 0.75 1 calc PR A 1
C50A C -0.1611(6) 0.1249(5) 0.3504(5) 0.089(4) Uani 0.75 1 d PD A 1
H50A H -0.1665 0.1499 0.3190 0.134 Uiso 0.75 1 calc PR A 1
H50B H -0.2115 0.1101 0.3479 0.134 Uiso 0.75 1 calc PR A 1
H50C H -0.1232 0.1033 0.3394 0.134 Uiso 0.75 1 calc PR A 1
C48B C -0.150(2) 0.1403(14) 0.4879(10) 0.087(9) Uiso 0.25 1 d PD A 2
H48D H -0.2001 0.1249 0.4872 0.130 Uiso 0.25 1 calc PR A 2
H48E H -0.1534 0.1708 0.5049 0.130 Uiso 0.25 1 calc PR A 2
H48F H -0.1088 0.1238 0.5165 0.130 Uiso 0.25 1 calc PR A 2
C49B C -0.126(3) 0.0922(7) 0.404(2) 0.106(12) Uiso 0.25 1 d PD A 2
H49D H -0.1759 0.0772 0.4039 0.159 Uiso 0.25 1 calc PR A 2
H49E H -0.0860 0.0787 0.4381 0.159 Uiso 0.25 1 calc PR A 2
H49F H -0.1113 0.0886 0.3606 0.159 Uiso 0.25 1 calc PR A 2
C50B C -0.1977(18) 0.1635(13) 0.3689(17) 0.094(11) Uiso 0.25 1 d PD A 2
H50D H -0.2468 0.1477 0.3693 0.141 Uiso 0.25 1 calc PR A 2
H50E H -0.1847 0.1614 0.3247 0.141 Uiso 0.25 1 calc PR A 2
H50F H -0.2032 0.1951 0.3803 0.141 Uiso 0.25 1 calc PR A 2
O15 O 0.4151(2) 0.13641(15) 0.4743(2) 0.0520(9) Uani 1 1 d . . .
O16 O 0.5185(2) 0.16987(14) 0.44434(18) 0.0469(8) Uani 1 1 d . . .
C51 C 0.4880(3) 0.1442(2) 0.4798(3) 0.0497(13) Uani 1 1 d . A .
C52 C 0.5397(3) 0.1186(3) 0.5360(3) 0.073(2) Uani 1 1 d D . .
C53A C 0.6258(6) 0.1185(5) 0.5241(7) 0.050(3) Uiso 0.50 1 d PD A 1
H53A H 0.6395 0.1486 0.5108 0.075 Uiso 0.50 1 calc PR A 1
H53B H 0.6307 0.0971 0.4891 0.075 Uiso 0.50 1 calc PR A 1
H53C H 0.6609 0.1099 0.5650 0.075 Uiso 0.50 1 calc PR A 1
C54A C 0.5303(11) 0.1468(7) 0.5995(7) 0.077(5) Uiso 0.50 1 d PD A 1
H54A H 0.5484 0.1775 0.5950 0.116 Uiso 0.50 1 calc PR A 1
H54B H 0.5612 0.1329 0.6390 0.116 Uiso 0.50 1 calc PR A 1
H54C H 0.4754 0.1473 0.6036 0.116 Uiso 0.50 1 calc PR A 1
C55A C 0.5132(10) 0.0718(4) 0.5460(9) 0.072(4) Uiso 0.50 1 d PD A 1
H55A H 0.5497 0.0575 0.5819 0.109 Uiso 0.50 1 calc PR A 1
H55B H 0.5110 0.0546 0.5052 0.109 Uiso 0.50 1 calc PR A 1
H55C H 0.4613 0.0727 0.5576 0.109 Uiso 0.50 1 calc PR A 1
C53B C 0.6260(6) 0.1291(5) 0.5399(7) 0.052(3) Uiso 0.50 1 d PD A 2
H53D H 0.6386 0.1276 0.4955 0.078 Uiso 0.50 1 calc PR A 2
H53E H 0.6574 0.1071 0.5686 0.078 Uiso 0.50 1 calc PR A 2
H53F H 0.6371 0.1593 0.5580 0.078 Uiso 0.50 1 calc PR A 2
C54B C 0.5179(13) 0.1295(8) 0.6021(8) 0.089(6) Uiso 0.50 1 d PD A 2
H54D H 0.4636 0.1210 0.6013 0.134 Uiso 0.50 1 calc PR A 2
H54E H 0.5241 0.1618 0.6106 0.134 Uiso 0.50 1 calc PR A 2
H54F H 0.5517 0.1129 0.6372 0.134 Uiso 0.50 1 calc PR A 2
C55B C 0.5232(10) 0.0667(4) 0.5176(9) 0.073(4) Uiso 0.50 1 d PD A 2
H55D H 0.5359 0.0606 0.4741 0.110 Uiso 0.50 1 calc PR A 2
H55E H 0.4682 0.0600 0.5167 0.110 Uiso 0.50 1 calc PR A 2
H55F H 0.5554 0.0478 0.5509 0.110 Uiso 0.50 1 calc PR A 2
O17 O -0.0452(2) 0.28596(13) 0.34277(19) 0.0497(9) Uani 1 1 d . . .
O18 O -0.0349(2) 0.35874(13) 0.37194(18) 0.0469(8) Uani 1 1 d . . .
C56 C -0.0667(3) 0.3273(2) 0.3367(3) 0.0496(13) Uani 1 1 d . A .
C57 C -0.1350(4) 0.3363(2) 0.2811(3) 0.0627(17) Uani 1 1 d D . .
C58A C -0.1781(8) 0.3791(4) 0.2933(7) 0.061(3) Uiso 0.53 1 d PD A 1
H58A H -0.1445 0.4051 0.2908 0.092 Uiso 0.53 1 calc PR A 1
H58B H -0.1919 0.3777 0.3372 0.092 Uiso 0.53 1 calc PR A 1
H58C H -0.2255 0.3818 0.2597 0.092 Uiso 0.53 1 calc PR A 1
C59A C -0.0965(9) 0.3403(6) 0.2211(7) 0.081(4) Uiso 0.53 1 d PD A 1
H59A H -0.0745 0.3112 0.2120 0.122 Uiso 0.53 1 calc PR A 1
H59B H -0.0548 0.3627 0.2298 0.122 Uiso 0.53 1 calc PR A 1
H59C H -0.1351 0.3496 0.1827 0.122 Uiso 0.53 1 calc PR A 1
C60A C -0.1919(10) 0.2969(6) 0.2724(10) 0.095(5) Uiso 0.53 1 d PD A 1
H60A H -0.1629 0.2687 0.2767 0.143 Uiso 0.53 1 calc PR A 1
H60B H -0.2251 0.2985 0.2285 0.143 Uiso 0.53 1 calc PR A 1
H60C H -0.2243 0.2984 0.3064 0.143 Uiso 0.53 1 calc PR A 1
C58B C -0.1511(15) 0.3858(5) 0.2728(12) 0.104(7) Uiso 0.47 1 d PD A 2
H58D H -0.1633 0.3980 0.3139 0.156 Uiso 0.47 1 calc PR A 2
H58E H -0.1953 0.3906 0.2367 0.156 Uiso 0.47 1 calc PR A 2
H58F H -0.1051 0.4010 0.2626 0.156 Uiso 0.47 1 calc PR A 2
C59B C -0.1319(14) 0.3087(7) 0.2200(9) 0.102(6) Uiso 0.47 1 d PD A 2
H59D H -0.1771 0.3157 0.1857 0.153 Uiso 0.47 1 calc PR A 2
H59E H -0.1324 0.2767 0.2311 0.153 Uiso 0.47 1 calc PR A 2
H59F H -0.0841 0.3157 0.2037 0.153 Uiso 0.47 1 calc PR A 2
C60B C -0.2033(14) 0.3118(10) 0.3043(16) 0.139(10) Uiso 0.47 1 d PD A 2
H60D H -0.2133 0.3258 0.3450 0.209 Uiso 0.47 1 calc PR A 2
H60E H -0.1898 0.2802 0.3128 0.209 Uiso 0.47 1 calc PR A 2
H60F H -0.2500 0.3140 0.2699 0.209 Uiso 0.47 1 calc PR A 2
O19 O 0.4072(3) 0.23255(15) 0.2451(2) 0.0595(10) Uani 1 1 d . . .
O20 O 0.4198(3) 0.29154(15) 0.3092(2) 0.0615(11) Uani 1 1 d . . .
C61 C 0.4023(3) 0.2744(2) 0.2524(3) 0.0544(14) Uani 1 1 d . A .
C62 C 0.3757(4) 0.3032(3) 0.1915(4) 0.0735(19) Uani 1 1 d D . .
C63A C 0.4067(12) 0.2865(7) 0.1329(8) 0.089(5) Uiso 0.50 1 d PD A 1
H63A H 0.3891 0.3063 0.0950 0.133 Uiso 0.50 1 calc PR A 1
H63B H 0.3877 0.2560 0.1220 0.133 Uiso 0.50 1 calc PR A 1
H63C H 0.4637 0.2863 0.1432 0.133 Uiso 0.50 1 calc PR A 1
C64A C 0.3946(11) 0.3533(4) 0.2090(9) 0.077(4) Uiso 0.50 1 d PD A 1
H64A H 0.3713 0.3619 0.2470 0.116 Uiso 0.50 1 calc PR A 1
H64B H 0.3733 0.3722 0.1710 0.116 Uiso 0.50 1 calc PR A 1
H64C H 0.4511 0.3574 0.2201 0.116 Uiso 0.50 1 calc PR A 1
C65A C 0.2856(8) 0.3015(8) 0.1805(11) 0.102(6) Uiso 0.50 1 d PD A 1
H65A H 0.2680 0.3136 0.2195 0.153 Uiso 0.50 1 calc PR A 1
H65B H 0.2681 0.2704 0.1733 0.153 Uiso 0.50 1 calc PR A 1
H65C H 0.2637 0.3195 0.1416 0.153 Uiso 0.50 1 calc PR A 1
C63B C 0.4436(9) 0.2996(6) 0.1515(8) 0.076(4) Uiso 0.50 1 d PD A 2
H63D H 0.4559 0.2679 0.1458 0.114 Uiso 0.50 1 calc PR A 2
H63E H 0.4897 0.3150 0.1756 0.114 Uiso 0.50 1 calc PR A 2
H63F H 0.4275 0.3135 0.1080 0.114 Uiso 0.50 1 calc PR A 2
C64B C 0.3515(14) 0.3503(6) 0.2050(12) 0.109(7) Uiso 0.50 1 d PD A 2
H64D H 0.3360 0.3663 0.1630 0.163 Uiso 0.50 1 calc PR A 2
H64E H 0.3952 0.3659 0.2324 0.163 Uiso 0.50 1 calc PR A 2
H64F H 0.3075 0.3492 0.2283 0.163 Uiso 0.50 1 calc PR A 2
C65B C 0.3078(13) 0.2788(9) 0.1452(12) 0.124(8) Uiso 0.50 1 d PD A 2
H65D H 0.3232 0.2479 0.1377 0.186 Uiso 0.50 1 calc PR A 2
H65E H 0.2957 0.2946 0.1028 0.186 Uiso 0.50 1 calc PR A 2
H65F H 0.2617 0.2785 0.1660 0.186 Uiso 0.50 1 calc PR A 2
O21 O 0.1370(2) 0.34430(15) 0.57092(19) 0.0518(9) Uani 1 1 d . . .
O22 O 0.2141(2) 0.37001(14) 0.5068(2) 0.0506(9) Uani 1 1 d . . .
C66 C 0.2031(3) 0.3583(2) 0.5637(3) 0.0530(13) Uani 1 1 d . A .
C67 C 0.2664(4) 0.3635(3) 0.6237(4) 0.079(2) Uani 1 1 d D . .
C68A C 0.3437(8) 0.3803(6) 0.6072(8) 0.074(4) Uiso 0.50 1 d PD A 1
H68A H 0.3634 0.3583 0.5789 0.110 Uiso 0.50 1 calc PR A 1
H68B H 0.3818 0.3842 0.6482 0.110 Uiso 0.50 1 calc PR A 1
H68C H 0.3353 0.4091 0.5840 0.110 Uiso 0.50 1 calc PR A 1
C69A C 0.2724(15) 0.3165(6) 0.6593(12) 0.093(7) Uiso 0.50 1 d PD A 1
H69A H 0.2880 0.2937 0.6301 0.139 Uiso 0.50 1 calc PR A 1
H69B H 0.2216 0.3086 0.6697 0.139 Uiso 0.50 1 calc PR A 1
H69C H 0.3111 0.3181 0.7003 0.139 Uiso 0.50 1 calc PR A 1
C70A C 0.2393(12) 0.4001(6) 0.6676(9) 0.077(5) Uiso 0.50 1 d PD A 1
H70A H 0.2789 0.4042 0.7076 0.115 Uiso 0.50 1 calc PR A 1
H70B H 0.1902 0.3909 0.6800 0.115 Uiso 0.50 1 calc PR A 1
H70C H 0.2317 0.4284 0.6430 0.115 Uiso 0.50 1 calc PR A 1
C68B C 0.3475(9) 0.3584(8) 0.6025(10) 0.093(6) Uiso 0.50 1 d PD A 2
H68D H 0.3525 0.3810 0.5690 0.140 Uiso 0.50 1 calc PR A 2
H68E H 0.3517 0.3284 0.5842 0.140 Uiso 0.50 1 calc PR A 2
H68F H 0.3889 0.3627 0.6412 0.140 Uiso 0.50 1 calc PR A 2
C69B C 0.2658(15) 0.3266(7) 0.6748(10) 0.089(7) Uiso 0.50 1 d PD A 2
H69D H 0.3076 0.3320 0.7127 0.133 Uiso 0.50 1 calc PR A 2
H69E H 0.2736 0.2975 0.6550 0.133 Uiso 0.50 1 calc PR A 2
H69F H 0.2156 0.3267 0.6895 0.133 Uiso 0.50 1 calc PR A 2
C70B C 0.2467(18) 0.4101(6) 0.6508(14) 0.120(10) Uiso 0.50 1 d PD A 2
H70D H 0.2469 0.4329 0.6166 0.180 Uiso 0.50 1 calc PR A 2
H70E H 0.2857 0.4177 0.6898 0.180 Uiso 0.50 1 calc PR A 2
H70F H 0.1952 0.4088 0.6629 0.180 Uiso 0.50 1 calc PR A 2
O23 O 0.5365(2) 0.26710(15) 0.4351(2) 0.0552(10) Uani 1 1 d . . .
O24 O 0.6607(3) 0.2722(2) 0.4227(3) 0.093(2) Uani 1 1 d . . .
C71 C 0.6076(4) 0.2773(3) 0.4556(4) 0.0694(19) Uani 1 1 d . A .
C72 C 0.6285(5) 0.2988(3) 0.5243(4) 0.084(2) Uani 1 1 d . . .
C73 C 0.6055(6) 0.2640(4) 0.5741(5) 0.105(3) Uani 1 1 d . A .
H73A H 0.6365 0.2367 0.5735 0.158 Uiso 1 1 calc R . .
H73B H 0.5502 0.2567 0.5612 0.158 Uiso 1 1 calc R . .
H73C H 0.6155 0.2768 0.6187 0.158 Uiso 1 1 calc R . .
C74 C 0.5800(7) 0.3413(4) 0.5253(6) 0.123(4) Uani 1 1 d . A .
H74A H 0.5923 0.3551 0.5693 0.184 Uiso 1 1 calc R . .
H74B H 0.5246 0.3336 0.5152 0.184 Uiso 1 1 calc R . .
H74C H 0.5920 0.3625 0.4922 0.184 Uiso 1 1 calc R . .
C75 C 0.7154(5) 0.3090(5) 0.5405(5) 0.117(4) Uani 1 1 d . A .
H75A H 0.7448 0.2810 0.5405 0.175 Uiso 1 1 calc R . .
H75B H 0.7282 0.3229 0.5843 0.175 Uiso 1 1 calc R . .
H75C H 0.7291 0.3295 0.5073 0.175 Uiso 1 1 calc R . .
O25 O 0.1086(3) 0.41208(12) 0.3818(2) 0.0517(9) Uani 1 1 d . . .
O26 O 0.0968(4) 0.48279(14) 0.4120(3) 0.0843(17) Uani 1 1 d . . .
C76 C 0.1064(4) 0.4534(2) 0.3708(3) 0.0594(16) Uani 1 1 d . A .
C77 C 0.1146(5) 0.47073(19) 0.3017(3) 0.0708(19) Uani 1 1 d D . .
C78A C 0.1275(8) 0.4329(4) 0.2569(6) 0.050(3) Uiso 0.50 1 d PD A 1
H78A H 0.1741 0.4161 0.2769 0.075 Uiso 0.50 1 calc PR A 1
H78B H 0.1344 0.4450 0.2141 0.075 Uiso 0.50 1 calc PR A 1
H78C H 0.0823 0.4128 0.2504 0.075 Uiso 0.50 1 calc PR A 1
C79A C 0.1799(9) 0.5082(5) 0.3138(8) 0.063(4) Uiso 0.50 1 d PD A 1
H79A H 0.2289 0.4950 0.3368 0.095 Uiso 0.50 1 calc PR A 1
H79B H 0.1641 0.5323 0.3409 0.095 Uiso 0.50 1 calc PR A 1
H79C H 0.1873 0.5204 0.2712 0.095 Uiso 0.50 1 calc PR A 1
C80A C 0.0387(11) 0.4935(10) 0.2705(15) 0.107(9) Uiso 0.50 1 d PD A 1
H80A H 0.0283 0.5184 0.2986 0.161 Uiso 0.50 1 calc PR A 1
H80B H -0.0039 0.4717 0.2662 0.161 Uiso 0.50 1 calc PR A 1
H80C H 0.0430 0.5049 0.2267 0.161 Uiso 0.50 1 calc PR A 1
C78B C 0.1572(9) 0.4352(4) 0.2661(7) 0.054(3) Uiso 0.50 1 d PD A 2
H78D H 0.1303 0.4064 0.2654 0.081 Uiso 0.50 1 calc PR A 2
H78E H 0.2109 0.4319 0.2899 0.081 Uiso 0.50 1 calc PR A 2
H78F H 0.1574 0.4450 0.2207 0.081 Uiso 0.50 1 calc PR A 2
C79B C 0.1511(11) 0.5159(5) 0.3011(9) 0.076(4) Uiso 0.50 1 d PD A 2
H79D H 0.1536 0.5243 0.2555 0.114 Uiso 0.50 1 calc PR A 2
H79E H 0.2038 0.5151 0.3276 0.114 Uiso 0.50 1 calc PR A 2
H79F H 0.1199 0.5380 0.3199 0.114 Uiso 0.50 1 calc PR A 2
C80B C 0.0288(11) 0.4786(12) 0.2661(18) 0.132(12) Uiso 0.50 1 d PD A 2
H80D H -0.0001 0.4503 0.2645 0.198 Uiso 0.50 1 calc PR A 2
H80E H 0.0283 0.4893 0.2210 0.198 Uiso 0.50 1 calc PR A 2
H80F H 0.0045 0.5011 0.2904 0.198 Uiso 0.50 1 calc PR A 2
N91A N 0.614(2) 0.3304(12) 0.2370(17) 0.199(12) Uiso 0.50 1 d PD D 1
C91A C 0.5981(18) 0.3459(10) 0.2866(15) 0.131(9) Uiso 0.50 1 d PD D 1
C92A C 0.576(2) 0.3675(13) 0.3448(15) 0.155(8) Uiso 0.50 1 d PD D 1
N91B N 0.624(2) 0.4305(12) 0.297(2) 0.237(16) Uiso 0.50 1 d PD E 2
C91B C 0.6022(14) 0.3941(8) 0.3105(12) 0.111(7) Uiso 0.50 1 d PD E 2
C92B C 0.596(2) 0.3482(10) 0.3354(19) 0.155(8) Uiso 0.50 1 d PD E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O11 148.58(14) . . ?
O2 Dy1 O3 108.31(13) . . ?
O11 Dy1 O3 87.88(13) . . ?
O2 Dy1 O13 85.91(13) . . ?
O11 Dy1 O13 93.19(13) . . ?
O3 Dy1 O13 149.80(13) . . ?
O2 Dy1 O4 65.76(12) . . ?
O11 Dy1 O4 144.81(14) . . ?
O3 Dy1 O4 82.88(13) . . ?
O13 Dy1 O4 78.97(13) . . ?
O2 Dy1 O1 83.72(13) . . ?
O11 Dy1 O1 79.70(14) . . ?
O3 Dy1 O1 63.62(12) . . ?
O13 Dy1 O1 146.15(13) . . ?
O4 Dy1 O1 124.59(13) . . ?
O2 Dy1 N1 68.87(13) . . ?
O11 Dy1 N1 80.10(15) . . ?
O3 Dy1 N1 130.57(13) . . ?
O13 Dy1 N1 79.13(14) . . ?
O4 Dy1 N1 130.50(13) . . ?
O1 Dy1 N1 67.08(13) . . ?
O2 Dy1 N2 132.13(13) . . ?
O11 Dy1 N2 78.57(15) . . ?
O3 Dy1 N2 68.09(14) . . ?
O13 Dy1 N2 82.54(14) . . ?
O4 Dy1 N2 66.46(13) . . ?
O1 Dy1 N2 127.24(14) . . ?
N1 Dy1 N2 150.90(15) . . ?
O9 Dy2 O23 84.78(13) . . ?
O9 Dy2 O16 82.00(13) . . ?
O23 Dy2 O16 77.66(16) . . ?
O9 Dy2 O5 69.72(12) . . ?
O23 Dy2 O5 146.70(14) . . ?
O16 Dy2 O5 77.88(13) . . ?
O9 Dy2 O6 157.54(14) . . ?
O23 Dy2 O6 73.34(14) . . ?
O16 Dy2 O6 97.83(16) . . ?
O5 Dy2 O6 132.41(13) . . ?
O9 Dy2 O19 105.45(15) . . ?
O23 Dy2 O19 129.05(16) . . ?
O16 Dy2 O19 152.21(15) . . ?
O5 Dy2 O19 79.79(14) . . ?
O6 Dy2 O19 85.21(17) . . ?
O9 Dy2 O20 84.44(14) . . ?
O23 Dy2 O20 79.42(16) . . ?
O16 Dy2 O20 154.28(15) . . ?
O5 Dy2 O20 117.41(15) . . ?
O6 Dy2 O20 86.59(16) . . ?
O19 Dy2 O20 53.14(15) . . ?
O9 Dy2 N3 135.52(13) . . ?
O23 Dy2 N3 129.43(14) . . ?
O16 Dy2 N3 79.83(14) . . ?
O5 Dy2 N3 66.92(13) . . ?
O6 Dy2 N3 65.69(14) . . ?
O19 Dy2 N3 76.31(15) . . ?
O20 Dy2 N3 124.41(15) . . ?
O10 Dy3 O25 85.02(13) . . ?
O10 Dy3 O7 71.70(12) . . ?
O25 Dy3 O7 146.17(13) . . ?
O10 Dy3 O8 154.11(13) . . ?
O25 Dy3 O8 74.75(14) . . ?
O7 Dy3 O8 133.28(13) . . ?
O10 Dy3 O18 81.53(13) . . ?
O25 Dy3 O18 77.61(15) . . ?
O7 Dy3 O18 75.00(13) . . ?
O8 Dy3 O18 109.00(14) . . ?
O10 Dy3 O21 103.06(14) . . ?
O25 Dy3 O21 131.98(15) . . ?
O7 Dy3 O21 78.41(13) . . ?
O8 Dy3 O21 79.83(15) . . ?
O18 Dy3 O21 150.03(14) . . ?
O10 Dy3 O22 82.55(13) . . ?
O25 Dy3 O22 81.78(15) . . ?
O7 Dy3 O22 117.77(13) . . ?
O8 Dy3 O22 78.76(14) . . ?
O18 Dy3 O22 154.89(14) . . ?
O21 Dy3 O22 53.42(13) . . ?
O10 Dy3 N4 139.40(13) . . ?
O25 Dy3 N4 124.78(14) . . ?
O7 Dy3 N4 68.83(13) . . ?
O8 Dy3 N4 66.49(14) . . ?
O18 Dy3 N4 79.57(14) . . ?
O21 Dy3 N4 78.12(13) . . ?
O22 Dy3 N4 124.54(13) . . ?
O5 Mn1 O1 173.37(17) . . ?
O5 Mn1 O3 94.15(15) . . ?
O1 Mn1 O3 80.40(15) . . ?
O5 Mn1 O15 92.96(16) . . ?
O1 Mn1 O15 92.71(16) . . ?
O3 Mn1 O15 172.21(16) . . ?
O5 Mn1 O9 79.76(14) . . ?
O1 Mn1 O9 96.82(15) . . ?
O3 Mn1 O9 94.61(15) . . ?
O15 Mn1 O9 89.79(16) . . ?
O5 Mn1 O12 93.31(15) . . ?
O1 Mn1 O12 90.57(16) . . ?
O3 Mn1 O12 90.85(15) . . ?
O15 Mn1 O12 85.55(17) . . ?
O9 Mn1 O12 171.45(14) . . ?
O5 Mn1 Dy1 132.86(11) . . ?
O1 Mn1 Dy1 43.08(11) . . ?
O3 Mn1 Dy1 40.98(10) . . ?
O15 Mn1 Dy1 131.29(12) . . ?
O9 Mn1 Dy1 110.90(9) . . ?
O12 Mn1 Dy1 77.48(10) . . ?
O5 Mn1 Dy2 41.72(10) . . ?
O1 Mn1 Dy2 136.23(12) . . ?
O3 Mn1 Dy2 106.33(11) . . ?
O15 Mn1 Dy2 81.15(11) . . ?
O9 Mn1 Dy2 40.36(9) . . ?
O12 Mn1 Dy2 131.52(11) . . ?
Dy1 Mn1 Dy2 142.05(2) . . ?
O7 Mn2 O4 174.74(16) . . ?
O7 Mn2 O2 94.17(15) . . ?
O4 Mn2 O2 82.03(15) . . ?
O7 Mn2 O17 91.43(16) . . ?
O4 Mn2 O17 92.56(16) . . ?
O2 Mn2 O17 173.67(16) . . ?
O7 Mn2 O10 82.10(14) . . ?
O4 Mn2 O10 94.40(15) . . ?
O2 Mn2 O10 92.69(14) . . ?
O17 Mn2 O10 90.99(16) . . ?
O7 Mn2 O14 92.73(15) . . ?
O4 Mn2 O14 90.89(16) . . ?
O2 Mn2 O14 89.61(15) . . ?
O17 Mn2 O14 87.18(16) . . ?
O10 Mn2 O14 174.48(14) . . ?
C1B N1 C5 102.3(6) . . ?
C1B N1 C3 124.6(7) . . ?
C5 N1 C3 111.2(5) . . ?
C5 N1 C1A 115.9(6) . . ?
C3 N1 C1A 101.7(7) . . ?
C1B N1 Dy1 103.2(5) . . ?
C5 N1 Dy1 110.3(4) . . ?
C3 N1 Dy1 104.7(3) . . ?
C1A N1 Dy1 112.2(5) . . ?
C2A C1A N1 109.5(9) . . ?
C2A C1A H1A1 109.8 . . ?
N1 C1A H1A1 109.8 . . ?
C2A C1A H1A2 109.8 . . ?
N1 C1A H1A2 109.8 . . ?
H1A1 C1A H1A2 108.2 . . ?
C1A C2A O1 108.4(9) . . ?
C1A C2A H2A1 110.0 . . ?
O1 C2A H2A1 110.0 . . ?
C1A C2A H2A2 110.0 . . ?
O1 C2A H2A2 110.0 . . ?
H2A1 C2A H2A2 108.4 . . ?
N1 C1B C2B 114.4(8) . . ?
N1 C1B H1B1 108.7 . . ?
C2B C1B H1B1 108.7 . . ?
N1 C1B H1B2 108.7 . . ?
C2B C1B H1B2 108.7 . . ?
H1B1 C1B H1B2 107.6 . . ?
O1 C2B C1B 106.3(8) . . ?
O1 C2B H2B1 110.5 . . ?
C1B C2B H2B1 110.5 . . ?
O1 C2B H2B2 110.5 . . ?
C1B C2B H2B2 110.5 . . ?
H2B1 C2B H2B2 108.7 . . ?
C2B O1 Mn1 129.8(5) . . ?
C2A O1 Mn1 116.1(5) . . ?
C2B O1 Dy1 124.1(5) . . ?
C2A O1 Dy1 116.4(5) . . ?
Mn1 O1 Dy1 103.97(16) . . ?
N1 C3 C4 114.1(5) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
O2 C4 C3 110.5(5) . . ?
O2 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 O2 Mn2 124.4(3) . . ?
C4 O2 Dy1 123.9(3) . . ?
Mn2 O2 Dy1 104.77(15) . . ?
N1 C5 C6 117.1(7) . . ?
N1 C5 H5A 108.0 . . ?
C6 C5 H5A 108.0 . . ?
N1 C5 H5B 108.0 . . ?
C6 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 C7B 116.0(10) . . ?
C5 C6 C7A 107.5(12) . . ?
C5 C6 H6A1 110.2 . . ?
C7A C6 H6A1 110.2 . . ?
C5 C6 H6A2 110.2 . . ?
C7A C6 H6A2 110.2 . . ?
H6A1 C6 H6A2 108.5 . . ?
C5 C6 H6B1 108.3 . . ?
C7B C6 H6B1 108.3 . . ?
C5 C6 H6B2 108.3 . . ?
C7B C6 H6B2 108.3 . . ?
H6B1 C6 H6B2 107.4 . . ?
C8A C7A C6 117(2) . . ?
C8A C7A H7A1 108.1 . . ?
C6 C7A H7A1 108.1 . . ?
C8A C7A H7A2 108.1 . . ?
C6 C7A H7A2 108.1 . . ?
H7A1 C7A H7A2 107.3 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C8B C7B C6 105.4(16) . . ?
C8B C7B H7B1 110.7 . . ?
C6 C7B H7B1 110.7 . . ?
C8B C7B H7B2 110.7 . . ?
C6 C7B H7B2 110.7 . . ?
H7B1 C7B H7B2 108.8 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C11A N2 C9 124.8(7) . . ?
C11A N2 C13A 110.5(9) . . ?
C9 N2 C13A 101.6(9) . . ?
C9 N2 C13B 118.9(9) . . ?
C9 N2 C11B 100.7(7) . . ?
C13B N2 C11B 109.5(9) . . ?
C11A N2 Dy1 101.8(5) . . ?
C9 N2 Dy1 105.7(3) . . ?
C13A N2 Dy1 112.5(7) . . ?
C13B N2 Dy1 110.0(7) . . ?
C11B N2 Dy1 111.7(5) . . ?
N2 C9 C10 113.1(5) . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O3 C10 C9 110.4(5) . . ?
O3 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
O3 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 O3 Mn1 126.2(3) . . ?
C10 O3 Dy1 122.3(3) . . ?
Mn1 O3 Dy1 105.68(16) . . ?
N2 C11A C12A 112.6(8) . . ?
N2 C11A H11A 109.1 . . ?
C12A C11A H11A 109.1 . . ?
N2 C11A H11B 109.1 . . ?
C12A C11A H11B 109.1 . . ?
H11A C11A H11B 107.8 . . ?
O4 C12A C11A 109.5(8) . . ?
O4 C12A H12A 109.8 . . ?
C11A C12A H12A 109.8 . . ?
O4 C12A H12B 109.8 . . ?
C11A C12A H12B 109.8 . . ?
H12A C12A H12B 108.2 . . ?
C12B C11B N2 111.1(9) . . ?
C12B C11B H11C 109.4 . . ?
N2 C11B H11C 109.4 . . ?
C12B C11B H11D 109.4 . . ?
N2 C11B H11D 109.4 . . ?
H11C C11B H11D 108.0 . . ?
C11B C12B O4 107.4(8) . . ?
C11B C12B H12C 110.2 . . ?
O4 C12B H12C 110.2 . . ?
C11B C12B H12D 110.2 . . ?
O4 C12B H12D 110.2 . . ?
H12C C12B H12D 108.5 . . ?
C12A O4 Mn2 129.2(5) . . ?
C12B O4 Mn2 116.9(5) . . ?
C12A O4 Dy1 124.7(5) . . ?
C12B O4 Dy1 117.1(5) . . ?
Mn2 O4 Dy1 102.97(15) . . ?
N2 C13A C14A 111.8(12) . . ?
N2 C13A H13A 109.3 . . ?
C14A C13A H13A 109.3 . . ?
N2 C13A H13B 109.3 . . ?
C14A C13A H13B 109.3 . . ?
H13A C13A H13B 107.9 . . ?
C15A C14A C13A 108.0(14) . . ?
C15A C14A H14A 110.1 . . ?
C13A C14A H14A 110.1 . . ?
C15A C14A H14B 110.1 . . ?
C13A C14A H14B 110.1 . . ?
H14A C14A H14B 108.4 . . ?
C14A C15A C16A 108(2) . . ?
C14A C15A H15A 110.1 . . ?
C16A C15A H15A 110.1 . . ?
C14A C15A H15B 110.1 . . ?
C16A C15A H15B 110.1 . . ?
H15A C15A H15B 108.4 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14B C13B N2 120.9(14) . . ?
C14B C13B H13C 107.1 . . ?
N2 C13B H13C 107.1 . . ?
C14B C13B H13D 107.1 . . ?
N2 C13B H13D 107.1 . . ?
H13C C13B H13D 106.8 . . ?
C13B C14B C15B 115.6(16) . . ?
C13B C14B H14C 108.4 . . ?
C15B C14B H14C 108.4 . . ?
C13B C14B H14D 108.4 . . ?
C15B C14B H14D 108.4 . . ?
H14C C14B H14D 107.4 . . ?
C16B C15B C14B 113(2) . . ?
C16B C15B H15C 109.0 . . ?
C14B C15B H15C 109.0 . . ?
C16B C15B H15D 109.0 . . ?
C14B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C17 N3 C19 110.9(5) . . ?
C17 N3 C21 112.1(5) . . ?
C19 N3 C21 112.0(4) . . ?
C17 N3 Dy2 104.0(3) . . ?
C19 N3 Dy2 103.9(3) . . ?
C21 N3 Dy2 113.4(3) . . ?
N3 C17 C18 111.0(5) . . ?
N3 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N3 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O5 C18 C17 107.9(4) . . ?
O5 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
O5 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C18 O5 Mn1 123.8(3) . . ?
C18 O5 Dy2 124.6(3) . . ?
Mn1 O5 Dy2 105.79(15) . . ?
N3 C19 C20 110.7(5) . . ?
N3 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
O6 C20 C19 107.6(5) . . ?
O6 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O6 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C20 O6 Dy2 126.3(3) . . ?
C20 O6 H6 105(5) . . ?
Dy2 O6 H6 114(5) . . ?
N3 C21 C22 117.4(5) . . ?
N3 C21 H21A 108.0 . . ?
C22 C21 H21A 108.0 . . ?
N3 C21 H21B 108.0 . . ?
C22 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C23 C22 C21 111.5(7) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 112.4(8) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
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 . . ?
C25 N4 C27 110.8(4) . . ?
C25 N4 C29 112.3(5) . . ?
C27 N4 C29 111.6(4) . . ?
C25 N4 Dy3 106.1(3) . . ?
C27 N4 Dy3 103.8(3) . . ?
C29 N4 Dy3 111.7(3) . . ?
N4 C25 C26 111.5(4) . . ?
N4 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N4 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
O7 C26 C25 108.7(4) . . ?
O7 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O7 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 O7 Mn2 124.0(3) . . ?
C26 O7 Dy3 120.4(3) . . ?
Mn2 O7 Dy3 104.37(15) . . ?
N4 C27 C28 110.9(5) . . ?
N4 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
O8 C28 C27 107.1(4) . . ?
O8 C28 H28A 110.3 . . ?
C27 C28 H28A 110.3 . . ?
O8 C28 H28B 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
C28 O8 Dy3 124.4(3) . . ?
C28 O8 H8 112(5) . . ?
Dy3 O8 H8 96(5) . . ?
N4 C29 C30 117.5(5) . . ?
N4 C29 H29A 107.9 . . ?
C30 C29 H29A 107.9 . . ?
N4 C29 H29B 107.9 . . ?
C30 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C31 C30 C29 111.0(6) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32A 110.1(9) . . ?
C30 C31 C32B 109(3) . . ?
C30 C31 H31A 109.6 . . ?
C32A C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C32A C31 H31B 109.6 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C37A N5A C33A 112.6(8) . . ?
C37A N5A C35A 115.4(8) . . ?
C33A N5A C35A 112.1(8) . . ?
C37A N5A H51 105.2 . . ?
C33A N5A H51 105.2 . . ?
C35A N5A H51 105.2 . . ?
N5A C33A C34A 115.0(8) . . ?
N5A C33A H33A 108.5 . . ?
C34A C33A H33A 108.5 . . ?
N5A C33A H33B 108.5 . . ?
C34A C33A H33B 108.5 . . ?
H33A C33A H33B 107.5 . . ?
O9 C34A C33A 109.7(8) . . ?
O9 C34A H34A 109.7 . . ?
C33A C34A H34A 109.7 . . ?
O9 C34A H34B 109.7 . . ?
C33A C34A H34B 109.7 . . ?
H34A C34A H34B 108.2 . . ?
C35B N5B C33B 115.8(11) . . ?
C35B N5B C37B 110.4(10) . . ?
C33B N5B C37B 112.2(10) . . ?
C35B N5B H52 105.9 . . ?
C33B N5B H52 105.9 . . ?
C37B N5B H52 105.9 . . ?
N5B C33B C34B 109.4(10) . . ?
N5B C33B H33C 109.8 . . ?
C34B C33B H33C 109.8 . . ?
N5B C33B H33D 109.8 . . ?
C34B C33B H33D 109.8 . . ?
H33C C33B H33D 108.2 . . ?
O9 C34B C33B 114.0(10) . . ?
O9 C34B H34C 108.7 . . ?
C33B C34B H34C 108.7 . . ?
O9 C34B H34D 108.7 . . ?
C33B C34B H34D 108.7 . . ?
H34C C34B H34D 107.6 . . ?
C34B O9 Mn1 125.9(6) . . ?
C34A O9 Mn1 112.0(5) . . ?
C34B O9 Dy2 131.2(5) . . ?
C34A O9 Dy2 128.1(4) . . ?
Mn1 O9 Dy2 100.50(14) . . ?
C36A C35A N5A 109.5(8) . . ?
C36A C35A H35A 109.8 . . ?
N5A C35A H35A 109.8 . . ?
C36A C35A H35B 109.8 . . ?
N5A C35A H35B 109.8 . . ?
H35A C35A H35B 108.2 . . ?
O10 C36A C35A 112.5(8) . . ?
O10 C36A H36A 109.1 . . ?
C35A C36A H36A 109.1 . . ?
O10 C36A H36B 109.1 . . ?
C35A C36A H36B 109.1 . . ?
H36A C36A H36B 107.8 . . ?
N5B C35B C36B 115.9(11) . . ?
N5B C35B H35C 108.3 . . ?
C36B C35B H35C 108.3 . . ?
N5B C35B H35D 108.3 . . ?
C36B C35B H35D 108.3 . . ?
H35C C35B H35D 107.4 . . ?
O10 C36B C35B 110.9(9) . . ?
O10 C36B H36C 109.5 . . ?
C35B C36B H36C 109.5 . . ?
O10 C36B H36D 109.5 . . ?
C35B C36B H36D 109.5 . . ?
H36C C36B H36D 108.1 . . ?
C36A O10 Mn2 126.6(5) . . ?
C36B O10 Mn2 112.7(5) . . ?
C36A O10 Dy3 130.9(5) . . ?
C36B O10 Dy3 127.9(5) . . ?
Mn2 O10 Dy3 99.18(13) . . ?
N5A C37A C38A 113.5(9) . . ?
N5A C37A H37A 108.9 . . ?
C38A C37A H37A 108.9 . . ?
N5A C37A H37B 108.9 . . ?
C38A C37A H37B 108.9 . . ?
H37A C37A H37B 107.7 . . ?
C39A C38A C37A 113.3(12) . . ?
C39A C38A H38A 108.9 . . ?
C37A C38A H38A 108.9 . . ?
C39A C38A H38B 108.9 . . ?
C37A C38A H38B 108.9 . . ?
H38A C38A H38B 107.7 . . ?
C40A C39A C38A 110(2) . . ?
C40A C39A H39A 109.6 . . ?
C38A C39A H39A 109.6 . . ?
C40A C39A H39B 109.6 . . ?
C38A C39A H39B 109.6 . . ?
H39A C39A H39B 108.1 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38B C37B N5B 114.3(12) . . ?
C38B C37B H37C 108.7 . . ?
N5B C37B H37C 108.7 . . ?
C38B C37B H37D 108.7 . . ?
N5B C37B H37D 108.7 . . ?
H37C C37B H37D 107.6 . . ?
C37B C38B C39B 112.9(15) . . ?
C37B C38B H38C 109.0 . . ?
C39B C38B H38C 109.0 . . ?
C37B C38B H38D 109.0 . . ?
C39B C38B H38D 109.0 . . ?
H38C C38B H38D 107.8 . . ?
C40B C39B C38B 111.9(17) . . ?
C40B C39B H39C 109.2 . . ?
C38B C39B H39C 109.2 . . ?
C40B C39B H39D 109.2 . . ?
C38B C39B H39D 109.2 . . ?
H39C C39B H39D 107.9 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C41 O11 Dy1 132.6(3) . . ?
C41 O12 Mn1 129.4(4) . . ?
O12 C41 O11 125.5(5) . . ?
O12 C41 C42 117.2(5) . . ?
O11 C41 C42 117.2(5) . . ?
C43B C42 C44B 116.4(15) . . ?
C45A C42 C43A 115.3(10) . . ?
C45A C42 C41 110.6(6) . . ?
C43B C42 C41 113.3(12) . . ?
C44B C42 C41 109.1(10) . . ?
C43A C42 C41 111.8(6) . . ?
C43B C42 C45B 110.3(17) . . ?
C44B C42 C45B 100.5(15) . . ?
C41 C42 C45B 106.1(13) . . ?
C45A C42 C44A 110.2(9) . . ?
C43A C42 C44A 101.3(9) . . ?
C41 C42 C44A 107.0(6) . . ?
C42 C43A H43A 109.5 . . ?
C42 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42 C44A H44A 109.5 . . ?
C42 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C42 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42 C45A H45A 109.5 . . ?
C42 C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C42 C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C42 C43B H43D 109.5 . . ?
C42 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42 C44B H44D 109.5 . . ?
C42 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C42 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42 C45B H45D 109.5 . . ?
C42 C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C42 C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C46 O13 Dy1 132.0(3) . . ?
C46 O14 Mn2 129.2(4) . . ?
O14 C46 O13 125.9(5) . . ?
O14 C46 C47 116.8(5) . . ?
O13 C46 C47 117.3(5) . . ?
C50A C47 C49A 114.7(8) . . ?
C48B C47 C50B 114(2) . . ?
C48B C47 C49B 101(2) . . ?
C50B C47 C49B 111(2) . . ?
C50A C47 C48A 108.2(8) . . ?
C49A C47 C48A 107.4(8) . . ?
C50A C47 C46 106.9(5) . . ?
C49A C47 C46 109.8(5) . . ?
C48B C47 C46 110.2(15) . . ?
C50B C47 C46 110.5(16) . . ?
C49B C47 C46 110.0(17) . . ?
C48A C47 C46 109.7(5) . . ?
C47 C48A H48A 109.5 . . ?
C47 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47 C49A H49A 109.5 . . ?
C47 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47 C50A H50A 109.5 . . ?
C47 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C47 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C47 C48B H48D 109.5 . . ?
C47 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C49B H49D 109.5 . . ?
C47 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47 C50B H50D 109.5 . . ?
C47 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C47 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C51 O15 Mn1 130.6(4) . . ?
C51 O16 Dy2 133.1(3) . . ?
O16 C51 O15 126.1(5) . . ?
O16 C51 C52 119.4(5) . . ?
O15 C51 C52 114.5(5) . . ?
C54B C52 C53B 108.7(11) . . ?
C55A C52 C51 114.3(8) . . ?
C54B C52 C51 111.0(10) . . ?
C53B C52 C51 112.1(7) . . ?
C55A C52 C53A 110.6(10) . . ?
C51 C52 C53A 109.4(7) . . ?
C55A C52 C54A 107.3(11) . . ?
C51 C52 C54A 102.8(9) . . ?
C53A C52 C54A 112.2(10) . . ?
C54B C52 C55B 110.8(12) . . ?
C53B C52 C55B 110.0(10) . . ?
C51 C52 C55B 104.2(8) . . ?
C52 C53A H53A 109.5 . . ?
C52 C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52 C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52 C54A H54A 109.5 . . ?
C52 C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52 C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52 C55A H55A 109.5 . . ?
C52 C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C52 C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C52 C53B H53D 109.5 . . ?
C52 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52 C54B H54D 109.5 . . ?
C52 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52 C55B H55D 109.5 . . ?
C52 C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C52 C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C56 O17 Mn2 130.2(4) . . ?
C56 O18 Dy3 133.4(3) . . ?
O18 C56 O17 124.7(5) . . ?
O18 C56 C57 120.6(5) . . ?
O17 C56 C57 114.7(5) . . ?
C58B C57 C59B 118.4(14) . . ?
C58B C57 C56 111.2(10) . . ?
C59B C57 C56 112.7(10) . . ?
C59A C57 C56 102.7(8) . . ?
C59A C57 C58A 112.1(9) . . ?
C56 C57 C58A 111.6(7) . . ?
C59A C57 C60A 110.1(11) . . ?
C56 C57 C60A 111.0(9) . . ?
C58A C57 C60A 109.2(11) . . ?
C58B C57 C60B 110.9(17) . . ?
C59B C57 C60B 98.6(16) . . ?
C56 C57 C60B 103.2(13) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C61 O19 Dy2 95.1(4) . . ?
C61 O20 Dy2 91.2(4) . . ?
O20 C61 O19 120.1(6) . . ?
O20 C61 C62 121.4(6) . . ?
O19 C61 C62 118.4(6) . . ?
C63A C62 C61 112.1(9) . . ?
C64B C62 C61 115.3(11) . . ?
C63A C62 C65A 112.5(12) . . ?
C61 C62 C65A 104.4(10) . . ?
C64B C62 C65B 109.7(14) . . ?
C61 C62 C65B 108.8(11) . . ?
C63A C62 C64A 114.4(11) . . ?
C61 C62 C64A 109.3(9) . . ?
C65A C62 C64A 103.3(12) . . ?
C64B C62 C63B 115.3(13) . . ?
C61 C62 C63B 104.4(8) . . ?
C65B C62 C63B 102.3(13) . . ?
C62 C63A H63A 109.5 . . ?
C62 C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C62 C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C62 C64A H64A 109.5 . . ?
C62 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C62 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62 C65A H65A 109.5 . . ?
C62 C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C62 C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C62 C63B H63D 109.5 . . ?
C62 C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C62 C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C62 C64B H64D 109.5 . . ?
C62 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C62 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C62 C65B H65D 109.5 . . ?
C62 C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C62 C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C66 O21 Dy3 94.2(4) . . ?
C66 O22 Dy3 92.0(3) . . ?
O21 C66 O22 119.8(5) . . ?
O21 C66 C67 119.1(6) . . ?
O22 C66 C67 121.0(5) . . ?
C66 C67 C69B 113.2(11) . . ?
C66 C67 C68A 113.2(8) . . ?
C66 C67 C70A 107.0(9) . . ?
C68A C67 C70A 106.1(12) . . ?
C66 C67 C70B 101.9(13) . . ?
C69B C67 C70B 111.5(15) . . ?
C66 C67 C68B 109.1(9) . . ?
C69B C67 C68B 104.2(14) . . ?
C70B C67 C68B 117.2(15) . . ?
C66 C67 C69A 105.4(11) . . ?
C68A C67 C69A 114.1(12) . . ?
C70A C67 C69A 110.9(14) . . ?
C67 C68A H68A 109.5 . . ?
C67 C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C67 C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C67 C69A H69A 109.5 . . ?
C67 C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C67 C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C67 C70A H70A 109.5 . . ?
C67 C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C67 C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C67 C68B H68D 109.5 . . ?
C67 C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C67 C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67 C69B H69D 109.5 . . ?
C67 C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C67 C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C67 C70B H70D 109.5 . . ?
C67 C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C67 C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C71 O23 Dy2 136.6(4) . . ?
O24 C71 O23 124.5(6) . . ?
O24 C71 C72 118.3(6) . . ?
O23 C71 C72 117.2(6) . . ?
C75 C72 C74 111.5(8) . . ?
C75 C72 C71 110.1(7) . . ?
C74 C72 C71 108.8(8) . . ?
C75 C72 C73 110.8(9) . . ?
C74 C72 C73 109.2(9) . . ?
C71 C72 C73 106.2(7) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O25 Dy3 137.9(4) . . ?
O25 C76 O26 124.8(6) . . ?
O25 C76 C77 119.4(5) . . ?
O26 C76 C77 115.8(5) . . ?
C78A C77 C80A 107.1(14) . . ?
C79B C77 C76 115.1(9) . . ?
C78A C77 C76 111.3(6) . . ?
C80A C77 C76 108.3(13) . . ?
C79B C77 C78B 111.6(10) . . ?
C76 C77 C78B 109.9(7) . . ?
C79B C77 C80B 103.7(16) . . ?
C76 C77 C80B 103.7(15) . . ?
C78B C77 C80B 112.6(16) . . ?
C78A C77 C79A 116.1(9) . . ?
C80A C77 C79A 107.5(14) . . ?
C76 C77 C79A 106.3(8) . . ?
C77 C78A H78A 109.5 . . ?
C77 C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C77 C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C77 C79A H79A 109.5 . . ?
C77 C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
C77 C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C77 C80A H80A 109.5 . . ?
C77 C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C77 C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C77 C78B H78D 109.5 . . ?
C77 C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C77 C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C77 C79B H79D 109.5 . . ?
C77 C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C77 C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C77 C80B H80D 109.5 . . ?
C77 C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C77 C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
N91A C91A C92A 176(4) . . ?
N91B C91B C92B 166(3) . . ?
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
Dy1 O2 2.287(3) . ?
Dy1 O11 2.300(3) . ?
Dy1 O3 2.304(3) . ?
Dy1 O13 2.334(3) . ?
Dy1 O4 2.363(3) . ?
Dy1 O1 2.381(3) . ?
Dy1 N1 2.666(5) . ?
Dy1 N2 2.702(5) . ?
Dy2 O9 2.233(3) . ?
Dy2 O23 2.327(4) . ?
Dy2 O16 2.338(4) . ?
Dy2 O5 2.345(3) . ?
Dy2 O6 2.358(4) . ?
Dy2 O19 2.399(4) . ?
Dy2 O20 2.483(4) . ?
Dy2 N3 2.658(5) . ?
Dy3 O10 2.232(3) . ?
Dy3 O25 2.327(4) . ?
Dy3 O7 2.336(3) . ?
Dy3 O8 2.370(4) . ?
Dy3 O18 2.376(4) . ?
Dy3 O21 2.416(4) . ?
Dy3 O22 2.463(4) . ?
Dy3 N4 2.626(4) . ?
Mn1 O5 1.893(4) . ?
Mn1 O1 1.896(4) . ?
Mn1 O3 1.931(3) . ?
Mn1 O15 1.994(4) . ?
Mn1 O9 2.176(4) . ?
Mn1 O12 2.219(4) . ?
Mn2 O7 1.893(4) . ?
Mn2 O4 1.909(4) . ?
Mn2 O2 1.939(3) . ?
Mn2 O17 1.973(4) . ?
Mn2 O10 2.170(4) . ?
Mn2 O14 2.204(4) . ?
N1 C1B 1.451(11) . ?
N1 C5 1.468(8) . ?
N1 C3 1.472(8) . ?
N1 C1A 1.536(12) . ?
C1A C2A 1.490(16) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A O1 1.522(12) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C1B C2B 1.520(15) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B O1 1.365(11) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3 C4 1.505(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.399(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7B 1.529(19) . ?
C6 C7A 1.574(17) . ?
C6 H6A1 0.9900 . ?
C6 H6A2 0.9900 . ?
C6 H6B1 0.9900 . ?
C6 H6B2 0.9900 . ?
C7A C8A 1.43(3) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C7B C8B 1.51(3) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
N2 C11A 1.453(10) . ?
N2 C9 1.462(8) . ?
N2 C13A 1.466(18) . ?
N2 C13B 1.515(19) . ?
N2 C11B 1.532(11) . ?
C9 C10 1.504(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.403(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11A C12A 1.511(15) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A O4 1.340(10) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C11B C12B 1.485(16) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B O4 1.546(11) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13A C14A 1.67(2) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.51(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.555(18) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C13B C14B 1.43(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.54(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.52(4) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
N3 C17 1.475(7) . ?
N3 C19 1.488(7) . ?
N3 C21 1.496(8) . ?
C17 C18 1.515(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O5 1.415(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.515(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O6 1.420(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O6 H6 0.90(4) . ?
C21 C22 1.539(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.491(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.544(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N4 C25 1.470(7) . ?
N4 C27 1.483(7) . ?
N4 C29 1.492(7) . ?
C25 C26 1.512(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O7 1.415(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.511(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O8 1.431(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O8 H8 0.89(4) . ?
C29 C30 1.531(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.510(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32A 1.528(17) . ?
C31 C32B 1.55(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
N5A C37A 1.486(14) . ?
N5A C33A 1.512(13) . ?
N5A C35A 1.535(13) . ?
N5A H51 0.9300 . ?
C33A C34A 1.528(14) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A O9 1.464(11) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
N5B C35B 1.478(17) . ?
N5B C33B 1.518(17) . ?
N5B C37B 1.519(17) . ?
N5B H52 0.9300 . ?
C33B C34B 1.527(18) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B O9 1.372(12) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35A C36A 1.501(14) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A O10 1.388(10) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C35B C36B 1.513(17) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B O10 1.463(11) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37A C38A 1.520(17) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.49(2) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.40(5) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C37B C38B 1.50(2) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.56(3) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.42(3) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
O11 C41 1.273(7) . ?
O12 C41 1.250(7) . ?
C41 C42 1.544(8) . ?
C42 C45A 1.491(10) . ?
C42 C43B 1.501(14) . ?
C42 C44B 1.526(14) . ?
C42 C43A 1.532(11) . ?
C42 C45B 1.546(15) . ?
C42 C44A 1.559(11) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
O13 C46 1.273(7) . ?
O14 C46 1.253(7) . ?
C46 C47 1.552(7) . ?
C47 C50A 1.494(9) . ?
C47 C49A 1.501(9) . ?
C47 C48B 1.504(16) . ?
C47 C50B 1.512(16) . ?
C47 C49B 1.535(16) . ?
C47 C48A 1.551(9) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
O15 C51 1.280(6) . ?
O16 C51 1.245(7) . ?
C51 C52 1.534(8) . ?
C52 C55A 1.496(12) . ?
C52 C54B 1.515(13) . ?
C52 C53B 1.529(11) . ?
C52 C53A 1.571(11) . ?
C52 C54A 1.587(11) . ?
C52 C55B 1.606(12) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
O17 C56 1.287(7) . ?
O18 C56 1.251(7) . ?
C56 C57 1.518(8) . ?
C57 C58B 1.507(14) . ?
C57 C59B 1.511(14) . ?
C57 C59A 1.518(12) . ?
C57 C58A 1.526(11) . ?
C57 C60A 1.527(13) . ?
C57 C60B 1.550(12) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
O19 C61 1.262(8) . ?
O20 C61 1.259(8) . ?
C61 C62 1.519(9) . ?
C62 C63A 1.497(13) . ?
C62 C64B 1.506(14) . ?
C62 C65A 1.553(13) . ?
C62 C65B 1.559(14) . ?
C62 C64A 1.558(13) . ?
C62 C63B 1.569(12) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
O21 C66 1.266(7) . ?
O22 C66 1.268(7) . ?
C66 C67 1.507(9) . ?
C67 C69B 1.522(13) . ?
C67 C68A 1.539(12) . ?
C67 C70A 1.546(13) . ?
C67 C70B 1.558(12) . ?
C67 C68B 1.566(13) . ?
C67 C69A 1.574(13) . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
O23 C71 1.274(8) . ?
O24 C71 1.256(9) . ?
C71 C72 1.532(10) . ?
C72 C75 1.526(11) . ?
C72 C74 1.528(14) . ?
C72 C73 1.563(14) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O25 C76 1.250(7) . ?
O26 C76 1.253(8) . ?
C76 C77 1.544(9) . ?
C77 C79B 1.492(12) . ?
C77 C78A 1.502(11) . ?
C77 C80A 1.523(14) . ?
C77 C78B 1.554(11) . ?
C77 C80B 1.562(14) . ?
C77 C79A 1.584(12) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
N91A C91A 1.20(3) . ?
C91A C92A 1.470(15) . ?
N91B C91B 1.20(3) . ?
C91B C92B 1.471(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O24 0.90(4) 1.67(5) 2.509(7) 153(7) .
O8 H8 O26 0.89(4) 1.70(5) 2.532(6) 155(7) .
N5A H51 O22 0.93 1.93 2.802(10) 156.2 .
N5B H52 O20 0.93 2.17 3.046(12) 156.6 .
