#------------------------------------------------------------------------------
#$Date: 2022-11-09 05:05:39 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279135 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/42/2244213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2244213
loop_
_publ_author_name
'Aziz, Ozha A.'
'Zeller, Matthias'
'Zaleski, Curtis M.'
_publ_section_title
;
 Crystal structure of a heterotrimetallic 12-metallacrown-4 with
 2-propylvalerate anion bridges
;
_journal_coeditor_code           EX2062
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022010489
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
'[Dy Mn4 Na (C7 H4 N O3)4 (C8 H15 O2)4 (H2 O1)4], 4C3 H7 N O'
_chemical_formula_moiety
'C34.72 H29.83 Dy Mn4 N4 Na O24, 3.612(C7 H15), 4(C3 H7 N O)'
_chemical_formula_sum            'C72 H112 Dy Mn4 N8 Na O28'
_chemical_formula_weight         1942.94
_chemical_name_systematic
'Tetraaquatetrakis(μ-2-propylvalerato)tetrakis(μ₄-salicylhydroximato)dysprosiumtetramanganesesodium dimethylformamide tetrasolvate,'
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.2654(9)
_cell_length_b                   18.2654(9)
_cell_length_c                   13.4219(9)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.0081
_cell_measurement_theta_min      2.4956
_cell_volume                     4477.9(4)
_computing_cell_refinement
;
SAINT (Bruker, 2022)
;
_computing_data_collection
;
APEX4 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT (Bruker, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b),
ShelXle (Hübschle et al.,  2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.076
_diffrn_reflns_theta_min         2.188
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.0596
_exptl_absorpt_correction_T_min  0.0195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             2002.2
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.962
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         7801
_refine_ls_number_restraints     2628
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1326P)²+7.8338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2571
_reflns_number_gt                5435
_reflns_number_total             7801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ex2062sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4477.9(5)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               2244213
_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.
;
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.811
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy Dy1 0.250000 0.250000 0.78820(3) 0.05635(17) Uani d 1 . .
Na Na1 0.250000 0.250000 0.5233(3) 0.0524(8) Uani d 1 . .
Mn Mn1 0.14036(4) 0.39036(4) 0.64460(7) 0.0514(2) Uani d 0.9030(14) A 1
O O1 0.23534(18) 0.34977(18) 0.6685(3) 0.0490(7) Uani d 0.9030(14) A 1
O O2 0.19756(19) 0.4788(2) 0.6261(3) 0.0563(8) Uani d 0.9030(14) A 1
O O3 0.4255(2) 0.4468(2) 0.5953(4) 0.0683(11) Uani d 0.9030(14) A 1
N N1 0.2918(3) 0.4000(2) 0.6508(9) 0.0499(9) Uani d 0.9030(14) A 1
C C1 0.2672(3) 0.4663(3) 0.6306(4) 0.0504(9) Uani d 0.9030(14) A 1
C C2 0.3191(3) 0.5252(3) 0.6105(5) 0.0563(11) Uani d 0.9030(14) A 1
C C3 0.2920(3) 0.5972(3) 0.6059(6) 0.0631(12) Uani d 0.9030(14) A 1
H H3 0.241645 0.605935 0.618711 0.076 Uiso calc 0.9030(14) A 1
C C4 0.3373(4) 0.6556(3) 0.5831(7) 0.0696(15) Uani d 0.9030(14) A 1
H H4 0.318007 0.703811 0.579281 0.084 Uiso calc 0.9030(14) A 1
C C5 0.4104(4) 0.6431(3) 0.5662(7) 0.0706(16) Uani d 0.9030(14) A 1
H H5 0.441614 0.683117 0.550566 0.085 Uiso calc 0.9030(14) A 1
C C6 0.4391(3) 0.5732(3) 0.5714(5) 0.0664(14) Uani d 0.9030(14) A 1
H H6 0.489816 0.565843 0.559009 0.080 Uiso calc 0.9030(14) A 1
C C7 0.3947(3) 0.5131(3) 0.5948(5) 0.0581(11) Uani d 0.9030(14) A 1
O O4 0.1581(3) 0.3123(3) 0.8654(4) 0.0740(12) Uani d 0.9030(14) A 1
O O5 0.1146(3) 0.4144(3) 0.7956(4) 0.0773(12) Uani d 0.9030(14) A 1
C C8 0.1192(5) 0.3701(5) 0.8633(6) 0.0876(18) Uani d 0.9030(14) A 1
C C9 0.0809(12) 0.3783(19) 0.9652(13) 0.104(3) Uani d 0.287(3) A 3
H H9 0.083089 0.327758 0.993659 0.125 Uiso calc 0.287(3) A 3
C C10 0.0002(12) 0.3888(18) 0.943(2) 0.107(4) Uani d 0.287(3) A 3
H H10A -0.026153 0.392395 1.007540 0.128 Uiso calc 0.287(3) A 3
H H10B -0.005916 0.436207 0.908509 0.128 Uiso calc 0.287(3) A 3
C C11 -0.0354(14) 0.3317(19) 0.883(3) 0.112(4) Uani d 0.287(3) A 3
H H11A -0.024496 0.283824 0.914116 0.135 Uiso calc 0.287(3) A 3
H H11B -0.012164 0.331805 0.816430 0.135 Uiso calc 0.287(3) A 3
C C12 -0.1184(14) 0.336(2) 0.868(3) 0.134(8) Uani d 0.287(3) A 3
H H12A -0.134736 0.295366 0.826735 0.201 Uiso calc 0.287(3) A 3
H H12B -0.142903 0.334483 0.932844 0.201 Uiso calc 0.287(3) A 3
H H12C -0.130515 0.382683 0.834713 0.201 Uiso calc 0.287(3) A 3
C C13 0.1196(14) 0.4221(16) 1.0385(17) 0.110(3) Uani d 0.287(3) A 3
H H13A 0.102073 0.473193 1.032217 0.132 Uiso calc 0.287(3) A 3
H H13B 0.172113 0.422004 1.020370 0.132 Uiso calc 0.287(3) A 3
C C14 0.1138(17) 0.401(2) 1.1475(15) 0.118(4) Uani d 0.287(3) A 3
H H14A 0.065666 0.377546 1.159867 0.142 Uiso calc 0.287(3) A 3
H H14B 0.117293 0.445042 1.189532 0.142 Uiso calc 0.287(3) A 3
C C15 0.177(2) 0.345(2) 1.177(2) 0.126(7) Uani d 0.287(3) A 3
H H15A 0.155796 0.298178 1.197504 0.188 Uiso calc 0.287(3) A 3
H H15B 0.205757 0.365358 1.232659 0.188 Uiso calc 0.287(3) A 3
H H15C 0.209632 0.337212 1.119868 0.188 Uiso calc 0.287(3) A 3
O O6 0.1794(2) 0.3562(3) 0.4701(3) 0.0613(9) Uani d 0.9030(14) A 1
H H6A 0.207(2) 0.383(3) 0.433(5) 0.092 Uiso d 0.9030(14) A 1
H H6E 0.144(3) 0.343(3) 0.435(5) 0.092 Uiso d 0.9030(14) A 1
C C9C 0.0715(15) 0.3936(16) 0.9511(19) 0.101(3) Uani d 0.309(3) A 4
H H9C 0.106691 0.370299 0.998520 0.122 Uiso calc 0.309(3) A 4
C C10C 0.0167(16) 0.3347(15) 0.9718(19) 0.109(4) Uani d 0.309(3) A 4
H H10C 0.039180 0.302612 1.022895 0.131 Uiso calc 0.309(3) A 4
H H10D -0.025323 0.359039 1.004438 0.131 Uiso calc 0.309(3) A 4
C C11C -0.0138(15) 0.2868(18) 0.898(2) 0.111(4) Uani d 0.309(3) A 4
H H11C 0.009971 0.238535 0.907550 0.133 Uiso calc 0.309(3) A 4
H H11D 0.002898 0.305348 0.832615 0.133 Uiso calc 0.309(3) A 4
C C12C -0.0956(15) 0.272(2) 0.888(3) 0.122(7) Uani d 0.309(3) A 4
H H12D -0.103422 0.228717 0.846672 0.183 Uiso calc 0.309(3) A 4
H H12E -0.119444 0.314501 0.857290 0.183 Uiso calc 0.309(3) A 4
H H12F -0.116690 0.263779 0.954439 0.183 Uiso calc 0.309(3) A 4
C C13C 0.0880(15) 0.4648(13) 0.992(2) 0.109(3) Uani d 0.309(3) A 4
H H13C 0.047967 0.481026 1.036652 0.131 Uiso calc 0.309(3) A 4
H H13D 0.093563 0.501176 0.937993 0.131 Uiso calc 0.309(3) A 4
C C14C 0.1596(16) 0.4577(15) 1.051(2) 0.115(4) Uani d 0.309(3) A 4
H H14C 0.157564 0.485240 1.114240 0.138 Uiso calc 0.309(3) A 4
H H14D 0.202082 0.474735 1.011202 0.138 Uiso calc 0.309(3) A 4
C C15C 0.162(2) 0.3702(17) 1.070(3) 0.120(6) Uani d 0.309(3) A 4
H H15D 0.212086 0.352187 1.056624 0.180 Uiso calc 0.309(3) A 4
H H15E 0.127934 0.345735 1.024615 0.180 Uiso calc 0.309(3) A 4
H H15F 0.149029 0.359666 1.138777 0.180 Uiso calc 0.309(3) A 4
C C9D 0.0619(11) 0.375(2) 0.9491(15) 0.103(3) Uani d 0.307(3) A 5
H H9D 0.064660 0.428430 0.964243 0.124 Uiso calc 0.307(3) A 5
C C10D -0.0186(13) 0.3685(16) 0.922(2) 0.105(4) Uani d 0.307(3) A 5
H H10E -0.046788 0.388208 0.979130 0.126 Uiso calc 0.307(3) A 5
H H10F -0.027281 0.401942 0.865313 0.126 Uiso calc 0.307(3) A 5
C C11D -0.0511(17) 0.2995(18) 0.896(3) 0.118(5) Uani d 0.307(3) A 5
H H11E -0.034898 0.263808 0.947376 0.142 Uiso calc 0.307(3) A 5
H H11F -0.028719 0.284003 0.832606 0.142 Uiso calc 0.307(3) A 5
C C12D -0.1338(17) 0.290(2) 0.885(4) 0.132(8) Uani d 0.307(3) A 5
H H12G -0.153174 0.264001 0.943212 0.198 Uiso calc 0.307(3) A 5
H H12H -0.144137 0.261731 0.824655 0.198 Uiso calc 0.307(3) A 5
H H12I -0.157015 0.338228 0.880081 0.198 Uiso calc 0.307(3) A 5
C C13D 0.0917(15) 0.3450(15) 1.0424(18) 0.108(3) Uani d 0.307(3) A 5
H H13E 0.114151 0.296643 1.029356 0.130 Uiso calc 0.307(3) A 5
H H13F 0.051448 0.338078 1.090934 0.130 Uiso calc 0.307(3) A 5
C C14D 0.1487(15) 0.3961(19) 1.086(2) 0.113(4) Uani d 0.307(3) A 5
H H14E 0.174549 0.423623 1.033458 0.136 Uiso calc 0.307(3) A 5
H H14F 0.184933 0.368783 1.126639 0.136 Uiso calc 0.307(3) A 5
C C15D 0.100(2) 0.4496(19) 1.155(3) 0.130(7) Uani d 0.307(3) A 5
H H15G 0.095446 0.497242 1.121771 0.194 Uiso calc 0.307(3) A 5
H H15H 0.124177 0.455943 1.219388 0.194 Uiso calc 0.307(3) A 5
H H15I 0.051571 0.428170 1.164385 0.194 Uiso calc 0.307(3) A 5
Mn Mn1B 0.4210(3) 0.3002(3) 0.6438(6) 0.0469(15) Uani d 0.0971(14) A 2
O O1B 0.3183(10) 0.3217(11) 0.655(3) 0.050(4) Uani d 0.0971(14) A 2
O O2B 0.4248(12) 0.4055(10) 0.618(3) 0.052(3) Uani d 0.0971(14) A 2
O O3B 0.2210(14) 0.5183(15) 0.620(3) 0.058(4) Uani d 0.0971(14) A 2
N N1B 0.304(2) 0.3966(16) 0.648(11) 0.054(4) Uani d 0.0971(14) A 2
C C1B 0.3622(14) 0.4357(11) 0.627(4) 0.054(3) Uani d 0.0971(14) A 2
C C2B 0.3539(14) 0.5138(11) 0.608(2) 0.056(3) Uani d 0.0971(14) A 2
C C3B 0.4195(17) 0.5499(18) 0.584(4) 0.060(3) Uani d 0.0971(14) A 2
H H3B 0.463964 0.522861 0.582859 0.073 Uiso calc 0.0971(14) A 2
C C4B 0.421(2) 0.6238(19) 0.563(5) 0.062(4) Uani d 0.0971(14) A 2
H H4B 0.465052 0.648291 0.546111 0.074 Uiso calc 0.0971(14) A 2
C C5B 0.355(2) 0.660(2) 0.567(5) 0.063(4) Uani d 0.0971(14) A 2
H H5B 0.355061 0.711149 0.552398 0.076 Uiso calc 0.0971(14) A 2
C C6B 0.290(2) 0.6277(15) 0.591(4) 0.060(4) Uani d 0.0971(14) A 2
H H6B 0.246663 0.656543 0.595648 0.072 Uiso calc 0.0971(14) A 2
C C7B 0.2863(14) 0.5516(15) 0.609(4) 0.058(3) Uani d 0.0971(14) A 2
O O4B 0.249(3) 0.352(2) 0.881(3) 0.090(5) Uani d 0.0971(14) A -6
O O5B 0.190(3) 0.437(3) 0.793(3) 0.075(6) Uani d 0.0971(14) A -6
C C8B 0.215(2) 0.414(2) 0.872(2) 0.091(5) Uani d 0.0971(14) A -6
C C9B 0.212(3) 0.450(3) 0.976(3) 0.105(4) Uani d 0.0971(14) A -6
H H9B 0.244392 0.493722 0.971060 0.126 Uiso calc 0.0971(14) A -6
C C10B 0.135(3) 0.480(4) 0.988(4) 0.106(4) Uani d 0.0971(14) A -6
H H10G 0.102155 0.436896 0.990354 0.127 Uiso calc 0.0971(14) A -6
H H10H 0.133232 0.502994 1.054169 0.127 Uiso calc 0.0971(14) A -6
C C11B 0.102(3) 0.531(4) 0.920(6) 0.107(5) Uani d 0.0971(14) A -6
H H11G 0.126655 0.524595 0.854898 0.128 Uiso calc 0.0971(14) A -6
H H11H 0.114377 0.580442 0.944008 0.128 Uiso calc 0.0971(14) A -6
C C12B 0.020(3) 0.531(5) 0.899(6) 0.109(11) Uani d 0.0971(14) A -6
H H12J 0.007978 0.569567 0.850948 0.163 Uiso calc 0.0971(14) A -6
H H12K 0.005171 0.483275 0.871238 0.163 Uiso calc 0.0971(14) A -6
H H12L -0.007204 0.539560 0.961048 0.163 Uiso calc 0.0971(14) A -6
C C13B 0.245(3) 0.404(4) 1.054(4) 0.107(5) Uani d 0.0971(14) A -6
H H13G 0.275633 0.434715 1.097827 0.128 Uiso calc 0.0971(14) A -6
H H13H 0.277073 0.366752 1.022537 0.128 Uiso calc 0.0971(14) A -6
C C14B 0.187(4) 0.365(5) 1.116(7) 0.112(5) Uani d 0.0971(14) A -6
H H14G 0.146656 0.347873 1.073754 0.135 Uiso calc 0.0971(14) A -6
H H14H 0.167172 0.398959 1.167225 0.135 Uiso calc 0.0971(14) A -6
C C15B 0.227(6) 0.297(4) 1.169(6) 0.115(10) Uani d 0.0971(14) A -6
H H15J 0.191748 0.270452 1.210549 0.173 Uiso calc 0.0971(14) A -6
H H15K 0.246830 0.264050 1.118237 0.173 Uiso calc 0.0971(14) A -6
H H15L 0.267251 0.314898 1.211273 0.173 Uiso calc 0.0971(14) A -6
O O6B 0.2072(19) 0.383(3) 0.472(3) 0.065(6) Uani d 0.0971(14) A 2
H H6C 0.178(4) 0.368(3) 0.428(7) 0.097 Uiso d 0.0971(14) A 2
H H6D 0.247(3) 0.393(4) 0.443(7) 0.097 Uiso d 0.0971(14) A 2
O O7 0.2905(12) 0.4390(12) 0.371(2) 0.071(4) Uani d 0.549(3) B 1
C C16 0.3400(8) 0.4850(8) 0.3568(10) 0.086(3) Uani d 0.549(3) B 1
H H16 0.381901 0.482146 0.398582 0.104 Uiso calc 0.549(3) B 1
N N2 0.3391(8) 0.5377(9) 0.2882(13) 0.082(3) Uani d 0.549(3) B 1
C C17 0.4050(11) 0.5828(11) 0.2738(15) 0.120(5) Uani d 0.549(3) B 1
H H17A 0.446742 0.551047 0.258363 0.179 Uiso calc 0.549(3) B 1
H H17B 0.415204 0.610433 0.334803 0.179 Uiso calc 0.549(3) B 1
H H17C 0.396990 0.616954 0.218513 0.179 Uiso calc 0.549(3) B 1
C C18 0.2743(11) 0.5436(12) 0.2230(15) 0.122(5) Uani d 0.549(3) B 1
H H18A 0.272351 0.592718 0.193768 0.183 Uiso calc 0.549(3) B 1
H H18B 0.229911 0.534844 0.262163 0.183 Uiso calc 0.549(3) B 1
H H18C 0.277733 0.507079 0.169677 0.183 Uiso calc 0.549(3) B 1
O O7B 0.338(2) 0.417(2) 0.366(4) 0.086(7) Uani d 0.0971(14) A 2
C C16B 0.293(3) 0.467(3) 0.352(7) 0.088(5) Uani d 0.0971(14) A 2
H H16B 0.242889 0.459512 0.370384 0.105 Uiso calc 0.0971(14) A 2
N N2B 0.313(3) 0.532(2) 0.311(5) 0.089(5) Uani d 0.0971(14) A 2
C C17B 0.255(4) 0.588(3) 0.313(7) 0.097(8) Uani d 0.0971(14) A 2
H H17D 0.273533 0.633174 0.283004 0.145 Uiso calc 0.0971(14) A 2
H H17E 0.212737 0.570271 0.276391 0.145 Uiso calc 0.0971(14) A 2
H H17F 0.241486 0.597465 0.382769 0.145 Uiso calc 0.0971(14) A 2
C C18B 0.392(3) 0.546(4) 0.323(7) 0.095(7) Uani d 0.0971(14) A 2
H H18D 0.404240 0.593394 0.291920 0.142 Uiso calc 0.0971(14) A 2
H H18E 0.404357 0.547736 0.393683 0.142 Uiso calc 0.0971(14) A 2
H H18F 0.420059 0.507229 0.290140 0.142 Uiso calc 0.0971(14) A 2
O O7C 0.296(2) 0.441(2) 0.386(4) 0.077(6) Uani d 0.354(3) C 6
C C16C 0.2949(12) 0.4984(12) 0.3350(17) 0.087(4) Uani d 0.354(3) C 6
H H16C 0.250026 0.522809 0.321376 0.104 Uiso calc 0.354(3) C 6
N N2C 0.3591(11) 0.5251(12) 0.299(2) 0.080(4) Uani d 0.354(3) C 6
C C17C 0.3557(17) 0.5992(13) 0.257(2) 0.112(6) Uani d 0.354(3) C 6
H H17G 0.404347 0.613588 0.233349 0.168 Uiso calc 0.354(3) C 6
H H17H 0.321143 0.599778 0.201064 0.168 Uiso calc 0.354(3) C 6
H H17I 0.339192 0.633706 0.308216 0.168 Uiso calc 0.354(3) C 6
C C18C 0.4231(14) 0.4784(15) 0.303(2) 0.118(6) Uani d 0.354(3) C 6
H H18G 0.465149 0.504563 0.274964 0.176 Uiso calc 0.354(3) C 6
H H18H 0.433399 0.465172 0.372309 0.176 Uiso calc 0.354(3) C 6
H H18I 0.413916 0.433936 0.264112 0.176 Uiso calc 0.354(3) C 6
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'
Na Na 0.0362 0.0249 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4B Dy1 O4 . 3 111.0(14) ?
O4 Dy1 O4 4 3 125.9(3) ?
O4B Dy1 O4 . 2 99.8(12) ?
O4 Dy1 O4 4 2 78.06(11) ?
O4 Dy1 O4 3 2 78.06(11) ?
O4 Dy1 O4 4 . 78.06(11) ?
O4 Dy1 O4 3 . 78.06(11) ?
O4 Dy1 O4 2 . 125.9(3) ?
O4 Dy1 O1 4 . 78.69(16) ?
O4 Dy1 O1 3 . 142.57(15) ?
O4 Dy1 O1 2 . 138.77(16) ?
O4 Dy1 O1 . . 81.14(15) ?
O4B Dy1 O1 . 3 116.6(12) ?
O4 Dy1 O1 4 3 138.77(16) ?
O4 Dy1 O1 3 3 81.14(15) ?
O4 Dy1 O1 2 3 142.57(15) ?
O4 Dy1 O1 . 3 78.69(16) ?
O1 Dy1 O1 . 3 64.39(9) ?
O4B Dy1 O1 . 2 170.3(14) ?
O4 Dy1 O1 4 2 142.57(15) ?
O4 Dy1 O1 3 2 78.69(16) ?
O4 Dy1 O1 2 2 81.14(15) ?
O4 Dy1 O1 . 2 138.77(16) ?
O1 Dy1 O1 . 2 97.80(17) ?
O1 Dy1 O1 3 2 64.40(9) ?
O4B Dy1 O1 . 4 106.2(15) ?
O4 Dy1 O1 4 4 81.14(15) ?
O4 Dy1 O1 3 4 138.77(16) ?
O4 Dy1 O1 2 4 78.69(16) ?
O4 Dy1 O1 . 4 142.57(15) ?
O1 Dy1 O1 . 4 64.40(9) ?
O1 Dy1 O1 3 4 97.80(17) ?
O1 Dy1 O1 2 4 64.40(9) ?
O4B Dy1 O1B . 2 144.4(13) ?
O4 Dy1 O1B 4 2 160.8(7) ?
O4 Dy1 O1B 3 2 72.2(7) ?
O4 Dy1 O1B 2 2 115.1(5) ?
O4 Dy1 O1B . 2 102.4(5) ?
O1 Dy1 O1B . 2 82.4(7) ?
O1 Dy1 O1B 3 2 27.9(4) ?
O1 Dy1 O1B 2 2 37.6(4) ?
O1 Dy1 O1B 4 2 87.7(7) ?
O4B Dy1 O1B . 3 88.6(13) ?
O4 Dy1 O1B 4 3 102.4(5) ?
O4 Dy1 O1B 3 3 115.1(5) ?
O4 Dy1 O1B 2 3 160.8(7) ?
O4 Dy1 O1B . 3 72.2(7) ?
O1 Dy1 O1B . 3 27.9(4) ?
O1 Dy1 O1B 3 3 37.6(4) ?
O1 Dy1 O1B 2 3 87.7(7) ?
O1 Dy1 O1B 4 3 82.4(7) ?
O1B Dy1 O1B 2 3 60.4(9) ?
O4B Dy1 O1B . 4 143.3(15) ?
O4 Dy1 O1B 4 4 115.1(5) ?
O4 Dy1 O1B 3 4 102.4(5) ?
O4 Dy1 O1B 2 4 72.2(7) ?
O4 Dy1 O1B . 4 160.8(7) ?
O1 Dy1 O1B . 4 87.7(7) ?
O1 Dy1 O1B 3 4 82.4(7) ?
O1 Dy1 O1B 2 4 27.9(4) ?
O1 Dy1 O1B 4 4 37.6(4) ?
O1B Dy1 O1B 2 4 60.4(9) ?
O1B Dy1 O1B 3 4 90.7(15) ?
O6 Na1 O6 . 3 85.06(8) ?
O6 Na1 O6 . 4 85.06(8) ?
O6 Na1 O6 3 4 145.9(3) ?
O6 Na1 O6 . 2 145.9(3) ?
O6 Na1 O6 3 2 85.06(8) ?
O6 Na1 O6 4 2 85.06(8) ?
O6 Na1 O1B . 4 150.7(6) ?
O6 Na1 O1B 3 4 110.9(4) ?
O6 Na1 O1B 4 4 93.1(5) ?
O6 Na1 O1B 2 4 62.5(6) ?
O6 Na1 O1B . 3 62.5(6) ?
O6 Na1 O1B 3 3 93.1(5) ?
O6 Na1 O1B 4 3 110.9(4) ?
O6 Na1 O1B 2 3 150.7(6) ?
O1B Na1 O1B 4 3 91.4(12) ?
O6 Na1 O1B . 2 110.9(4) ?
O6 Na1 O1B 3 2 62.5(6) ?
O6 Na1 O1B 4 2 150.7(6) ?
O6 Na1 O1B 2 2 93.1(5) ?
O1B Na1 O1B 4 2 60.8(7) ?
O1B Na1 O1B 3 2 60.8(7) ?
O1B Na1 O1B 4 . 60.8(7) ?
O1B Na1 O1B 3 . 60.8(7) ?
O1B Na1 O1B 2 . 91.4(12) ?
O6 Na1 O6B . 3 71.0(7) ?
O6 Na1 O6B 3 3 15.2(7) ?
O6 Na1 O6B 4 3 144.3(8) ?
O6 Na1 O6B 2 3 100.0(8) ?
O1B Na1 O6B 4 3 120.7(9) ?
O1B Na1 O6B 3 3 81.5(10) ?
O1B Na1 O6B 2 3 64.8(10) ?
O1B Na1 O6B . 3 142.0(10) ?
O6 Na1 O6B . 4 100.0(8) ?
O6 Na1 O6B 3 4 144.3(8) ?
O6 Na1 O6B 4 4 15.2(7) ?
O6 Na1 O6B 2 4 71.0(7) ?
O1B Na1 O6B 4 4 81.5(10) ?
O1B Na1 O6B 3 4 120.7(9) ?
O1B Na1 O6B 2 4 142.0(10) ?
O1B Na1 O6B . 4 64.8(10) ?
O6B Na1 O6B 3 4 149.9(18) ?
O6 Na1 O6B . 2 144.3(8) ?
O6 Na1 O6B 3 2 71.0(7) ?
O6 Na1 O6B 4 2 100.0(8) ?
O6 Na1 O6B 2 2 15.2(7) ?
O1B Na1 O6B 4 2 64.8(10) ?
O1B Na1 O6B 3 2 142.0(10) ?
O1B Na1 O6B 2 2 81.5(10) ?
O1B Na1 O6B . 2 120.7(9) ?
O6B Na1 O6B 3 2 86.1(4) ?
O6B Na1 O6B 4 2 86.1(4) ?
O1B Na1 O6B 4 . 142.0(10) ?
O1B Na1 O6B 3 . 64.8(10) ?
O1B Na1 O6B 2 . 120.7(9) ?
O1B Na1 O6B . . 81.5(10) ?
O6B Na1 O6B 3 . 86.1(4) ?
O6B Na1 O6B 4 . 86.1(4) ?
O6B Na1 O6B 2 . 149.9(18) ?
O3 Mn1 O1 3 . 168.5(2) ?
O3 Mn1 O2 3 . 97.45(17) ?
O1 Mn1 O2 . . 81.70(15) ?
O3 Mn1 N1 3 3 90.57(19) ?
O1 Mn1 N1 . 3 88.75(16) ?
O2 Mn1 N1 . 3 168.3(3) ?
O3 Mn1 O5 3 . 94.6(2) ?
O1 Mn1 O5 . . 96.9(2) ?
O2 Mn1 O5 . . 94.0(2) ?
N1 Mn1 O5 3 . 93.8(4) ?
O3 Mn1 O6 3 . 89.8(2) ?
O1 Mn1 O6 . . 78.68(15) ?
O2 Mn1 O6 . . 86.28(16) ?
N1 Mn1 O6 3 . 85.3(4) ?
O5 Mn1 O6 . . 175.52(19) ?
O3 Mn1 Na1 3 . 124.15(18) ?
O1 Mn1 Na1 . . 45.80(12) ?
O2 Mn1 Na1 . . 103.48(11) ?
N1 Mn1 Na1 3 . 64.9(3) ?
O5 Mn1 Na1 . . 133.91(17) ?
O6 Mn1 Na1 . . 41.91(11) ?
N1 O1 Mn1 . . 112.7(3) ?
N1 O1 Dy1 . . 121.3(4) ?
Mn1 O1 Dy1 . . 119.88(15) ?
N1 O1 Na1 . . 104.4(4) ?
Mn1 O1 Na1 . . 103.43(15) ?
Dy1 O1 Na1 . . 87.70(12) ?
C1 O2 Mn1 . . 112.1(3) ?
C7 O3 Mn1 . 4 129.8(3) ?
C1 N1 O1 . . 112.6(5) ?
C1 N1 Mn1 . 4 130.9(4) ?
O1 N1 Mn1 . 4 116.1(3) ?
O2 C1 N1 . . 120.4(4) ?
O2 C1 C2 . . 120.0(4) ?
N1 C1 C2 . . 119.6(5) ?
C3 C2 C7 . . 118.8(5) ?
C3 C2 C1 . . 118.0(5) ?
C7 C2 C1 . . 123.1(5) ?
C4 C3 C2 . . 121.4(6) ?
C4 C3 H3 . . 119.3 ?
C2 C3 H3 . . 119.3 ?
C5 C4 C3 . . 119.3(6) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
C4 C5 C6 . . 120.9(6) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C5 C6 C7 . . 121.0(6) ?
C5 C6 H6 . . 119.5 ?
C7 C6 H6 . . 119.5 ?
O3 C7 C6 . . 117.9(5) ?
O3 C7 C2 . . 123.5(5) ?
C6 C7 C2 . . 118.5(5) ?
C8 O4 Dy1 . . 144.7(5) ?
C8 O5 Mn1 . . 124.0(5) ?
O5 C8 O4 . . 127.1(7) ?
O5 C8 C9C . . 110.5(16) ?
O4 C8 C9C . . 122.3(16) ?
O5 C8 C9 . . 124.4(14) ?
O4 C8 C9 . . 108.3(14) ?
O5 C8 C9D . . 117.9(15) ?
O4 C8 C9D . . 113.9(16) ?
C13 C9 C10 . . 122.4(16) ?
C13 C9 C8 . . 115.7(17) ?
C10 C9 C8 . . 106.3(18) ?
C13 C9 H9 . . 103.3 ?
C10 C9 H9 . . 103.3 ?
C8 C9 H9 . . 103.3 ?
C11 C10 C9 . . 116.6(15) ?
C11 C10 H10A . . 108.1 ?
C9 C10 H10A . . 108.1 ?
C11 C10 H10B . . 108.1 ?
C9 C10 H10B . . 108.1 ?
H10A C10 H10B . . 107.3 ?
C10 C11 C12 . . 118.1(17) ?
C10 C11 H11A . . 107.8 ?
C12 C11 H11A . . 107.8 ?
C10 C11 H11B . . 107.8 ?
C12 C11 H11B . . 107.8 ?
H11A C11 H11B . . 107.1 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C9 C13 C14 . . 118.5(17) ?
C9 C13 H13A . . 107.7 ?
C14 C13 H13A . . 107.7 ?
C9 C13 H13B . . 107.7 ?
C14 C13 H13B . . 107.7 ?
H13A C13 H13B . . 107.1 ?
C13 C14 C15 . . 110.9(15) ?
C13 C14 H14A . . 109.5 ?
C15 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
C15 C14 H14B . . 109.5 ?
H14A C14 H14B . . 108.1 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Na1 O6 Mn1 . . 94.24(17) ?
Na1 O6 H6A . . 109(4) ?
Mn1 O6 H6A . . 124(6) ?
Na1 O6 H6E . . 110(4) ?
Mn1 O6 H6E . . 112(5) ?
H6A O6 H6E . . 107(3) ?
C13C C9C C10C . . 135.8(18) ?
C13C C9C C8 . . 115.4(18) ?
C10C C9C C8 . . 108.9(16) ?
C13C C9C H9C . . 90.3 ?
C10C C9C H9C . . 90.3 ?
C8 C9C H9C . . 90.3 ?
C11C C10C C9C . . 125(2) ?
C11C C10C H10C . . 106.1 ?
C9C C10C H10C . . 106.1 ?
C11C C10C H10D . . 106.1 ?
C9C C10C H10D . . 106.1 ?
H10C C10C H10D . . 106.3 ?
C10C C11C C12C . . 123(2) ?
C10C C11C H11C . . 106.5 ?
C12C C11C H11C . . 106.5 ?
C10C C11C H11D . . 106.5 ?
C12C C11C H11D . . 106.5 ?
H11C C11C H11D . . 106.5 ?
C11C C12C H12D . . 109.5 ?
C11C C12C H12E . . 109.5 ?
H12D C12C H12E . . 109.5 ?
C11C C12C H12F . . 109.5 ?
H12D C12C H12F . . 109.5 ?
H12E C12C H12F . . 109.5 ?
C9C C13C C14C . . 107.4(19) ?
C9C C13C H13C . . 110.2 ?
C14C C13C H13C . . 110.2 ?
C9C C13C H13D . . 110.2 ?
C14C C13C H13D . . 110.2 ?
H13C C13C H13D . . 108.5 ?
C13C C14C C15C . . 101.0(19) ?
C13C C14C H14C . . 111.6 ?
C15C C14C H14C . . 111.6 ?
C13C C14C H14D . . 111.6 ?
C15C C14C H14D . . 111.6 ?
H14C C14C H14D . . 109.4 ?
C14C C15C H15D . . 109.5 ?
C14C C15C H15E . . 109.5 ?
H15D C15C H15E . . 109.5 ?
C14C C15C H15F . . 109.5 ?
H15D C15C H15F . . 109.5 ?
H15E C15C H15F . . 109.5 ?
C13D C9D C10D . . 122(2) ?
C13D C9D C8 . . 111.2(19) ?
C10D C9D C8 . . 118.0(18) ?
C13D C9D H9D . . 99.9 ?
C10D C9D H9D . . 99.9 ?
C8 C9D H9D . . 99.9 ?
C11D C10D C9D . . 122(2) ?
C11D C10D H10E . . 106.9 ?
C9D C10D H10E . . 106.9 ?
C11D C10D H10F . . 106.9 ?
C9D C10D H10F . . 106.9 ?
H10E C10D H10F . . 106.7 ?
C10D C11D C12D . . 122(2) ?
C10D C11D H11E . . 106.8 ?
C12D C11D H11E . . 106.8 ?
C10D C11D H11F . . 106.8 ?
C12D C11D H11F . . 106.8 ?
H11E C11D H11F . . 106.6 ?
C11D C12D H12G . . 109.5 ?
C11D C12D H12H . . 109.5 ?
H12G C12D H12H . . 109.5 ?
C11D C12D H12I . . 109.5 ?
H12G C12D H12I . . 109.5 ?
H12H C12D H12I . . 109.5 ?
C9D C13D C14D . . 111(2) ?
C9D C13D H13E . . 109.5 ?
C14D C13D H13E . . 109.5 ?
C9D C13D H13F . . 109.5 ?
C14D C13D H13F . . 109.5 ?
H13E C13D H13F . . 108.1 ?
C13D C14D C15D . . 103(2) ?
C13D C14D H14E . . 111.2 ?
C15D C14D H14E . . 111.2 ?
C13D C14D H14F . . 111.2 ?
C15D C14D H14F . . 111.2 ?
H14E C14D H14F . . 109.2 ?
C14D C15D H15G . . 109.5 ?
C14D C15D H15H . . 109.5 ?
H15G C15D H15H . . 109.5 ?
C14D C15D H15I . . 109.5 ?
H15G C15D H15I . . 109.5 ?
H15H C15D H15I . . 109.5 ?
O3B Mn1B O1B 4 . 174.4(18) ?
O3B Mn1B O2B 4 . 98.1(10) ?
O1B Mn1B O2B . . 81.2(8) ?
N1B Mn1B O2B 4 . 166(3) ?
O3B Mn1B O6B 4 4 95.9(17) ?
O1B Mn1B O6B . 4 78.5(16) ?
N1B Mn1B O6B 4 4 85(4) ?
O2B Mn1B O6B . 4 84.1(14) ?
O3B Mn1B Na1 4 . 134.2(11) ?
O1B Mn1B Na1 . . 41.2(10) ?
N1B Mn1B Na1 4 . 65(3) ?
O2B Mn1B Na1 . . 101.6(9) ?
O6B Mn1B Na1 4 . 46.4(12) ?
N1B O1B Mn1B . . 112.6(15) ?
N1B O1B Na1 . . 112(6) ?
Mn1B O1B Na1 . . 108.7(13) ?
N1B O1B Dy1 . . 117(4) ?
Mn1B O1B Dy1 . . 115.3(12) ?
Na1 O1B Dy1 . . 89.0(6) ?
C1B O2B Mn1B . . 112.2(14) ?
C7B O3B Mn1B . 3 130(2) ?
C1B N1B O1B . . 113(2) ?
C1B N1B Mn1B . 3 131(3) ?
O1B N1B Mn1B . 3 114(2) ?
O2B C1B N1B . . 121.0(18) ?
O2B C1B C2B . . 119.9(18) ?
N1B C1B C2B . . 118.9(19) ?
C3B C2B C7B . . 121.2(19) ?
C3B C2B C1B . . 114.3(19) ?
C7B C2B C1B . . 124.5(19) ?
C4B C3B C2B . . 121(2) ?
C4B C3B H3B . . 119.3 ?
C2B C3B H3B . . 119.3 ?
C5B C4B C3B . . 117(3) ?
C5B C4B H4B . . 121.6 ?
C3B C4B H4B . . 121.6 ?
C4B C5B C6B . . 124(3) ?
C4B C5B H5B . . 118.0 ?
C6B C5B H5B . . 118.0 ?
C5B C6B C7B . . 120(2) ?
C5B C6B H6B . . 119.8 ?
C7B C6B H6B . . 119.8 ?
O3B C7B C6B . . 120(2) ?
O3B C7B C2B . . 124(2) ?
C6B C7B C2B . . 116.1(19) ?
C8B O4B Dy1 . . 133(3) ?
O5B C8B O4B . . 124(3) ?
O5B C8B C9B . . 128(3) ?
O4B C8B C9B . . 108(2) ?
C13B C9B C10B . . 121(3) ?
C13B C9B C8B . . 113(3) ?
C10B C9B C8B . . 106(3) ?
C13B C9B H9B . . 105.3 ?
C10B C9B H9B . . 105.3 ?
C8B C9B H9B . . 105.3 ?
C11B C10B C9B . . 124(3) ?
C11B C10B H10G . . 106.3 ?
C9B C10B H10G . . 106.3 ?
C11B C10B H10H . . 106.2 ?
C9B C10B H10H . . 106.2 ?
H10G C10B H10H . . 106.4 ?
C10B C11B C12B . . 122(3) ?
C10B C11B H11G . . 106.8 ?
C12B C11B H11G . . 106.8 ?
C10B C11B H11H . . 106.8 ?
C12B C11B H11H . . 106.8 ?
H11G C11B H11H . . 106.6 ?
C11B C12B H12J . . 109.5 ?
C11B C12B H12K . . 109.5 ?
H12J C12B H12K . . 109.5 ?
C11B C12B H12L . . 109.5 ?
H12J C12B H12L . . 109.5 ?
H12K C12B H12L . . 109.5 ?
C9B C13B C14B . . 112(3) ?
C9B C13B H13G . . 109.2 ?
C14B C13B H13G . . 109.2 ?
C9B C13B H13H . . 109.2 ?
C14B C13B H13H . . 109.2 ?
H13G C13B H13H . . 107.9 ?
C13B C14B C15B . . 107(3) ?
C13B C14B H14G . . 110.4 ?
C15B C14B H14G . . 110.4 ?
C13B C14B H14H . . 110.4 ?
C15B C14B H14H . . 110.4 ?
H14G C14B H14H . . 108.6 ?
C14B C15B H15J . . 109.5 ?
C14B C15B H15K . . 109.5 ?
H15J C15B H15K . . 109.5 ?
C14B C15B H15L . . 109.5 ?
H15J C15B H15L . . 109.5 ?
H15K C15B H15L . . 109.5 ?
Mn1B O6B Na1 3 . 92.1(13) ?
Mn1B O6B H6C 3 . 137(7) ?
Na1 O6B H6C . . 95(6) ?
Mn1B O6B H6D 3 . 115(7) ?
Na1 O6B H6D . . 95(6) ?
H6C O6B H6D . . 107(3) ?
O7 C16 N2 . . 125.5(16) ?
O7 C16 H16 . . 117.2 ?
N2 C16 H16 . . 117.2 ?
C16 N2 C17 . . 119.0(13) ?
C16 N2 C18 . . 118.2(12) ?
C17 N2 C18 . . 122.5(13) ?
N2 C17 H17A . . 109.5 ?
N2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
N2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
N2 C18 H18A . . 109.5 ?
N2 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
N2 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O7B C16B N2B . . 120(3) ?
O7B C16B H16B . . 119.8 ?
N2B C16B H16B . . 119.8 ?
C16B N2B C18B . . 113(3) ?
C16B N2B C17B . . 113(3) ?
C18B N2B C17B . . 125(3) ?
N2B C17B H17D . . 109.5 ?
N2B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
N2B C17B H17F . . 109.5 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
N2B C18B H18D . . 109.5 ?
N2B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
N2B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
O7C C16C N2C . . 119(2) ?
O7C C16C H16C . . 120.5 ?
N2C C16C H16C . . 120.5 ?
C16C N2C C18C . . 118.3(16) ?
C16C N2C C17C . . 115.5(18) ?
C18C N2C C17C . . 126.2(19) ?
N2C C17C H17G . . 109.5 ?
N2C C17C H17H . . 109.5 ?
H17G C17C H17H . . 109.5 ?
N2C C17C H17I . . 109.5 ?
H17G C17C H17I . . 109.5 ?
H17H C17C H17I . . 109.5 ?
N2C C18C H18G . . 109.5 ?
N2C C18C H18H . . 109.5 ?
H18G C18C H18H . . 109.5 ?
N2C C18C H18I . . 109.5 ?
H18G C18C H18I . . 109.5 ?
H18H C18C H18I . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Dy1 O4B . 2.24(4) ?
Dy1 O4 4 2.277(5) ?
Dy1 O4 3 2.277(5) ?
Dy1 O4 2 2.277(5) ?
Dy1 O4 . 2.277(5) ?
Dy1 O1 . 2.444(3) ?
Dy1 O1 3 2.444(3) ?
Dy1 O1 2 2.444(3) ?
Dy1 O1 4 2.444(3) ?
Dy1 O1B 2 2.54(3) ?
Dy1 O1B 3 2.54(3) ?
Dy1 O1B 4 2.54(3) ?
Na1 O6 . 2.436(5) ?
Na1 O6 3 2.436(5) ?
Na1 O6 4 2.436(5) ?
Na1 O6 2 2.436(5) ?
Na1 O1B 4 2.53(3) ?
Na1 O1B 3 2.53(3) ?
Na1 O1B 2 2.53(3) ?
Na1 O1B . 2.53(3) ?
Na1 O6B 3 2.64(5) ?
Na1 O6B 4 2.64(5) ?
Na1 O6B 2 2.64(5) ?
Na1 O6B . 2.64(5) ?
Mn1 O3 3 1.840(4) ?
Mn1 O1 . 1.914(3) ?
Mn1 O2 . 1.939(4) ?
Mn1 N1 3 1.946(5) ?
Mn1 O5 . 2.126(5) ?
Mn1 O6 . 2.527(5) ?
O1 N1 . 1.401(5) ?
O2 C1 . 1.294(6) ?
O3 C7 . 1.335(7) ?
N1 C1 . 1.319(7) ?
C1 C2 . 1.459(7) ?
C2 C3 . 1.406(8) ?
C2 C7 . 1.415(8) ?
C3 C4 . 1.384(8) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.373(9) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.383(9) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.402(7) ?
C6 H6 . 0.9500 ?
O4 C8 . 1.274(10) ?
O5 C8 . 1.220(10) ?
C8 C9C . 1.526(16) ?
C8 C9 . 1.543(16) ?
C8 C9D . 1.558(16) ?
C9 C13 . 1.452(16) ?
C9 C10 . 1.515(15) ?
C9 H9 . 1.0000 ?
C10 C11 . 1.470(16) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.530(16) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.517(17) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.594(17) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
O6 H6A . 0.857(17) ?
O6 H6E . 0.832(18) ?
C9C C13C . 1.44(2) ?
C9C C10C . 1.50(2) ?
C9C H9C . 1.0000 ?
C10C C11C . 1.43(2) ?
C10C H10C . 0.9900 ?
C10C H10D . 0.9900 ?
C11C C12C . 1.53(2) ?
C11C H11C . 0.9900 ?
C11C H11D . 0.9900 ?
C12C H12D . 0.9800 ?
C12C H12E . 0.9800 ?
C12C H12F . 0.9800 ?
C13C C14C . 1.53(2) ?
C13C H13C . 0.9900 ?
C13C H13D . 0.9900 ?
C14C C15C . 1.62(2) ?
C14C H14C . 0.9900 ?
C14C H14D . 0.9900 ?
C15C H15D . 0.9800 ?
C15C H15E . 0.9800 ?
C15C H15F . 0.9800 ?
C9D C13D . 1.47(2) ?
C9D C10D . 1.52(2) ?
C9D H9D . 1.0000 ?
C10D C11D . 1.43(2) ?
C10D H10E . 0.9900 ?
C10D H10F . 0.9900 ?
C11D C12D . 1.53(2) ?
C11D H11E . 0.9900 ?
C11D H11F . 0.9900 ?
C12D H12G . 0.9800 ?
C12D H12H . 0.9800 ?
C12D H12I . 0.9800 ?
C13D C14D . 1.52(2) ?
C13D H13E . 0.9900 ?
C13D H13F . 0.9900 ?
C14D C15D . 1.61(2) ?
C14D H14E . 0.9900 ?
C14D H14F . 0.9900 ?
C15D H15G . 0.9800 ?
C15D H15H . 0.9800 ?
C15D H15I . 0.9800 ?
Mn1B O3B 4 1.85(3) ?
Mn1B O1B . 1.923(17) ?
Mn1B N1B 4 1.95(4) ?
Mn1B O2B . 1.955(17) ?
Mn1B O6B 4 2.41(4) ?
O1B N1B . 1.397(18) ?
O2B C1B . 1.275(18) ?
O3B C7B . 1.349(19) ?
N1B C1B . 1.317(19) ?
C1B C2B . 1.459(17) ?
C2B C3B . 1.404(19) ?
C2B C7B . 1.414(19) ?
C3B C4B . 1.38(2) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.37(2) ?
C4B H4B . 0.9500 ?
C5B C6B . 1.37(2) ?
C5B H5B . 0.9500 ?
C6B C7B . 1.412(19) ?
C6B H6B . 0.9500 ?
O4B C8B . 1.29(2) ?
O5B C8B . 1.23(2) ?
C8B C9B . 1.54(2) ?
C9B C13B . 1.47(2) ?
C9B C10B . 1.52(2) ?
C9B H9B . 1.0000 ?
C10B C11B . 1.44(2) ?
C10B H10G . 0.9900 ?
C10B H10H . 0.9900 ?
C11B C12B . 1.53(2) ?
C11B H11G . 0.9900 ?
C11B H11H . 0.9900 ?
C12B H12J . 0.9800 ?
C12B H12K . 0.9800 ?
C12B H12L . 0.9800 ?
C13B C14B . 1.52(2) ?
C13B H13G . 0.9900 ?
C13B H13H . 0.9900 ?
C14B C15B . 1.61(2) ?
C14B H14G . 0.9900 ?
C14B H14H . 0.9900 ?
C15B H15J . 0.9800 ?
C15B H15K . 0.9800 ?
C15B H15L . 0.9800 ?
O6B H6C . 0.84(2) ?
O6B H6D . 0.850(18) ?
O7 C16 . 1.248(18) ?
C16 N2 . 1.333(15) ?
C16 H16 . 0.9500 ?
N2 C17 . 1.472(14) ?
N2 C18 . 1.475(16) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
O7B C16B . 1.25(2) ?
C16B N2B . 1.36(2) ?
C16B H16B . 0.9500 ?
N2B C18B . 1.47(2) ?
N2B C17B . 1.47(2) ?
C17B H17D . 0.9800 ?
C17B H17E . 0.9800 ?
C17B H17F . 0.9800 ?
C18B H18D . 0.9800 ?
C18B H18E . 0.9800 ?
C18B H18F . 0.9800 ?
O7C C16C . 1.25(2) ?
C16C N2C . 1.358(18) ?
C16C H16C . 0.9500 ?
N2C C18C . 1.448(18) ?
N2C C17C . 1.469(17) ?
C17C H17G . 0.9800 ?
C17C H17H . 0.9800 ?
C17C H17I . 0.9800 ?
C18C H18G . 0.9800 ?
C18C H18H . 0.9800 ?
C18C H18I . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6 H6A O7 . 0.857(17) 2.023(17) 2.860(15) 165(5) yes
O6 H6E O7 3 0.832(18) 1.993(17) 2.809(19) 167(5) yes
O6B H6C O7B 3 0.84(2) 2.00(2) 2.80(3) 159(10) yes
O6B H6D O7B . 0.850(18) 2.010(18) 2.859(19) 177(10) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Mn1 O1 N1 C1 . . . . 6.0(10) ?
Dy1 O1 N1 C1 . . . . -146.3(6) ?
Na1 O1 N1 C1 . . . . 117.5(7) ?
Mn1 O1 N1 Mn1 . . . 4 -167.2(5) ?
Dy1 O1 N1 Mn1 . . . 4 40.4(9) ?
Na1 O1 N1 Mn1 . . . 4 -55.7(8) ?
Mn1 O2 C1 N1 . . . . -3.1(9) ?
Mn1 O2 C1 C2 . . . . 175.1(4) ?
O1 N1 C1 O2 . . . . -1.9(12) ?
Mn1 N1 C1 O2 4 . . . 170.1(7) ?
O1 N1 C1 C2 . . . . 179.9(6) ?
Mn1 N1 C1 C2 4 . . . -8.2(14) ?
O2 C1 C2 C3 . . . . 12.2(9) ?
N1 C1 C2 C3 . . . . -169.5(8) ?
O2 C1 C2 C7 . . . . -167.2(6) ?
N1 C1 C2 C7 . . . . 11.0(11) ?
C7 C2 C3 C4 . . . . 2.2(11) ?
C1 C2 C3 C4 . . . . -177.3(7) ?
C2 C3 C4 C5 . . . . -1.0(12) ?
C3 C4 C5 C6 . . . . 0.1(13) ?
C4 C5 C6 C7 . . . . -0.4(12) ?
Mn1 O3 C7 C6 4 . . . 166.9(5) ?
Mn1 O3 C7 C2 4 . . . -17.1(10) ?
C5 C6 C7 O3 . . . . 177.8(7) ?
C5 C6 C7 C2 . . . . 1.5(11) ?
C3 C2 C7 O3 . . . . -178.4(6) ?
C1 C2 C7 O3 . . . . 1.0(10) ?
C3 C2 C7 C6 . . . . -2.4(10) ?
C1 C2 C7 C6 . . . . 177.0(6) ?
Mn1 O5 C8 O4 . . . . 22.3(14) ?
Mn1 O5 C8 C9C . . . . -158.7(11) ?
Mn1 O5 C8 C9 . . . . -161.6(12) ?
Mn1 O5 C8 C9D . . . . -145.4(13) ?
Dy1 O4 C8 O5 . . . . 12.0(18) ?
Dy1 O4 C8 C9C . . . . -166.8(12) ?
Dy1 O4 C8 C9 . . . . -164.6(11) ?
Dy1 O4 C8 C9D . . . . -179.9(12) ?
O5 C8 C9 C13 . . . . -84(2) ?
O4 C8 C9 C13 . . . . 92(2) ?
O5 C8 C9 C10 . . . . 55(2) ?
O4 C8 C9 C10 . . . . -128.2(18) ?
C13 C9 C10 C11 . . . . -168(3) ?
C8 C9 C10 C11 . . . . 56(4) ?
C9 C10 C11 C12 . . . . 174(3) ?
C10 C9 C13 C14 . . . . 82(3) ?
C8 C9 C13 C14 . . . . -146(2) ?
C9 C13 C14 C15 . . . . 90(3) ?
O5 C8 C9C C13C . . . . -58(3) ?
O4 C8 C9C C13C . . . . 121(2) ?
O5 C8 C9C C10C . . . . 121(2) ?
O4 C8 C9C C10C . . . . -60(3) ?
C13C C9C C10C C11C . . . . 148(4) ?
C8 C9C C10C C11C . . . . -31(4) ?
C9C C10C C11C C12C . . . . -131(4) ?
C10C C9C C13C C14C . . . . 108(4) ?
C8 C9C C13C C14C . . . . -74(3) ?
C9C C13C C14C C15C . . . . -20(3) ?
O5 C8 C9D C13D . . . . -153.5(19) ?
O4 C8 C9D C13D . . . . 37(3) ?
O5 C8 C9D C10D . . . . 58(3) ?
O4 C8 C9D C10D . . . . -111(2) ?
C13D C9D C10D C11D . . . . -70(4) ?
C8 C9D C10D C11D . . . . 75(4) ?
C9D C10D C11D C12D . . . . 170(3) ?
C10D C9D C13D C14D . . . . -141(3) ?
C8 C9D C13D C14D . . . . 72(3) ?
C9D C13D C14D C15D . . . . 89(3) ?
Mn1B O1B N1B C1B . . . . 5(12) ?
Na1 O1B N1B C1B . . . . -117(9) ?
Dy1 O1B N1B C1B . . . . 143(7) ?
Mn1B O1B N1B Mn1B . . . 3 173(5) ?
Na1 O1B N1B Mn1B . . . 3 51(9) ?
Dy1 O1B N1B Mn1B . . . 3 -50(10) ?
Mn1B O2B C1B N1B . . . . -2(9) ?
Mn1B O2B C1B C2B . . . . -178(2) ?
O1B N1B C1B O2B . . . . -2(14) ?
Mn1B N1B C1B O2B 3 . . . -167(8) ?
O1B N1B C1B C2B . . . . 173(6) ?
Mn1B N1B C1B C2B 3 . . . 8(15) ?
O2B C1B C2B C3B . . . . -3(4) ?
N1B C1B C2B C3B . . . . -179(8) ?
O2B C1B C2B C7B . . . . 175(5) ?
N1B C1B C2B C7B . . . . 0(8) ?
C7B C2B C3B C4B . . . . 1(3) ?
C1B C2B C3B C4B . . . . 180(3) ?
C2B C3B C4B C5B . . . . 1(5) ?
C3B C4B C5B C6B . . . . 0(7) ?
C4B C5B C6B C7B . . . . -3(7) ?
Mn1B O3B C7B C6B 3 . . . -180(3) ?
Mn1B O3B C7B C2B 3 . . . 4(7) ?
C5B C6B C7B O3B . . . . -172(5) ?
C5B C6B C7B C2B . . . . 5(6) ?
C3B C2B C7B O3B . . . . 172(5) ?
C1B C2B C7B O3B . . . . -6(5) ?
C3B C2B C7B C6B . . . . -4(4) ?
C1B C2B C7B C6B . . . . 178(3) ?
Dy1 O4B C8B O5B . . . . -22(5) ?
Dy1 O4B C8B C9B . . . . 158(4) ?
O5B C8B C9B C13B . . . . 178(4) ?
O4B C8B C9B C13B . . . . -3(4) ?
O5B C8B C9B C10B . . . . 43(5) ?
O4B C8B C9B C10B . . . . -137(4) ?
C13B C9B C10B C11B . . . . 174(7) ?
C8B C9B C10B C11B . . . . -57(8) ?
C9B C10B C11B C12B . . . . 148(7) ?
C10B C9B C13B C14B . . . . 25(8) ?
C8B C9B C13B C14B . . . . -102(6) ?
C9B C13B C14B C15B . . . . 160(6) ?
O7 C16 N2 C17 . . . . -173(3) ?
O7 C16 N2 C18 . . . . 0(4) ?
O7B C16B N2B C18B . . . . -22(11) ?
O7B C16B N2B C17B . . . . -172(9) ?
O7C C16C N2C C18C . . . . 13(5) ?
O7C C16C N2C C17C . . . . -169(4) ?

_cod_database_fobs_code 2244213
