#------------------------------------------------------------------------------
#$Date: 2022-11-09 03:05:39 +0000 (Wed, 09 Nov 2022) $
#$Revision: 279135 $
#$URL: svn://www.crystallography.net/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(\m-2-propylvalerato)tetrakis(\m~4~-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 (H\"ubschle 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/[\s^2^(Fo^2^)+(0.1326P)^2^+7.8338P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_hkl_file
;
2 1 0 2.35107 0.99978 1
-1 2 0 10.2702 1.17522 2
1 -2 0 4.88536 1.17025 2
-1 2 0 8.98692 1.48590 1
-2 -1 0 6.46944 1.11061 2
-2 -1 0 4.59969 1.22725 1
0 2 0 718.045 72.0435 1
1 2 0 10.9285 1.78794 1
-2 1 0 12.2466 1.44305 1
-1 -2 0 6.58874 1.65501 1
-2 -2 0 70.8739 7.06233 2
2 2 0 53.0841 7.02435 2
-2 2 0 72.6538 7.13647 2
-2 2 0 76.5286 7.43514 1
-2 -2 0 67.1997 7.68003 1
-2 2 0 75.1936 6.96112 3
2 -2 0 74.9882 7.20563 1
2 2 0 57.7567 7.57538 1
-3 -2 0 4.87282 1.23396 2
3 2 0 -2.5465 2.11682 1
2 -3 0 1.59366 1.54063 1
2 -3 0 4.56228 1.37579 2
-2 3 0 -0.9610 2.10873 1
-3 -2 0 0.31056 2.25501 1
3 2 0 1.46813 1.24611 2
-2 3 0 3.98681 1.31719 2
-2 3 0 2.47132 0.67368 3
-3 -1 0 1052.04 104.244 1
-1 3 0 1060.77 104.393 1
3 1 0 1011.23 104.214 1
3 0 0 3.00255 1.09950 2
0 3 0 5.18956 1.08682 2
0 -3 0 2.42086 2.01358 1
0 3 0 1.95987 2.13981 1
-3 0 0 4.38611 0.98793 1
-3 0 0 4.56667 1.11442 2
0 -3 0 7.06076 1.63149 2
-1 -3 0 2302.57 233.631 1
1 3 0 2366.82 233.643 1
2 3 0 108.026 10.2081 2
3 -2 0 97.5635 10.1428 1
2 3 0 95.1361 10.9440 1
-3 2 0 86.7989 10.1971 2
-3 2 0 95.5849 10.2445 1
-2 -3 0 84.1582 11.1006 1
-2 -3 0 109.432 10.2248 2
3 -4 0 99.6267 9.38972 1
-4 -3 0 83.5802 8.51581 2
-3 4 0 52.1907 9.74968 1
4 3 0 74.5937 8.52708 2
4 3 0 63.9058 9.89227 1
-4 -3 0 58.8482 9.89338 1
-3 4 0 72.3070 8.05841 3
3 -4 0 87.6694 8.64407 2
-3 4 0 91.9492 8.69061 2
4 1 0 117.688 12.4891 1
1 -4 0 122.566 12.3530 2
4 1 0 124.107 12.3442 2
-1 4 0 128.372 12.3435 2
-1 4 0 108.331 13.2673 1
-4 -1 0 118.213 12.3488 2
-4 -1 0 113.581 12.6382 1
0 4 0 5220.47 530.329 1
0 -4 0 5386.70 530.338 1
1 4 0 27.0717 4.88077 1
-1 -4 0 39.2503 4.16473 2
1 4 0 33.6570 4.16191 2
-1 -4 0 32.2462 4.96532 1
-2 -4 0 48.2453 5.79239 2
-4 2 0 48.3672 5.81585 1
2 4 0 48.0337 7.55319 1
-2 -4 0 67.7399 7.68063 1
2 4 0 54.8035 5.82799 2
-4 3 0 27.2625 3.47119 3
-4 3 0 34.0240 4.22145 2
-3 -4 0 24.7958 4.69287 1
3 4 0 19.9607 3.83308 2
4 -3 0 36.2759 3.52331 1
-3 -4 0 19.1413 3.79966 2
-4 3 0 34.9812 3.79059 1
3 4 0 22.0248 4.66081 1
4 4 0 8529.26 896.531 1
-4 -4 0 9407.44 896.594 1
-5 -4 0 56.9234 10.1901 1
-4 5 0 53.1939 9.63717 1
5 4 0 40.3044 8.62973 1
5 4 0 71.0587 8.27426 2
-5 -4 0 94.5190 8.26124 2
-4 5 0 64.4074 7.67702 3
-4 5 0 92.4151 8.47121 2
4 -5 0 84.4954 8.49265 2
4 -5 0 74.5142 9.35692 1
-5 -3 0 8262.78 774.541 1
3 -5 0 6169.73 774.389 1
5 3 0 8287.33 774.492 1
-3 5 0 8272.09 774.565 1
5 2 0 5.25044 1.84183 2
-5 -2 0 4.57316 2.72143 1
-5 -2 0 8.93208 1.78676 2
-2 5 0 4.95683 3.28798 1
2 -5 0 7.25062 1.84279 2
-2 5 0 8.23956 1.88249 2
5 2 0 -1.1398 2.35884 1
-1 5 0 650.832 66.7380 1
-5 -1 0 682.704 66.3649 1
1 -5 0 624.469 66.7449 1
5 1 0 682.695 66.2729 1
0 5 0 3.82904 3.20890 1
0 -5 0 3.50860 3.20506 1
-1 -5 0 26.7254 3.33258 2
-1 -5 0 10.2913 4.02247 1
-5 1 0 30.6206 3.40014 2
1 5 0 24.1106 3.40453 2
1 5 0 8.50866 4.05298 1
-5 2 0 6.47250 1.56158 1
2 5 0 14.7239 3.24581 2
-2 -5 0 2.16520 3.26203 1
-2 -5 0 9.84996 2.47166 2
2 5 0 0.68955 3.25191 1
-5 3 0 1591.23 156.003 1
3 5 0 1538.92 156.433 1
-3 -5 0 1560.59 156.464 1
5 -3 0 1544.50 155.940 1
-4 -5 0 23.7817 5.58983 1
4 5 0 19.4418 5.50800 1
-5 4 0 31.8041 5.83538 1
5 -4 0 27.7561 4.44406 1
-5 4 0 39.4598 4.34466 3
-5 4 0 46.9171 5.24052 2
-4 -5 0 41.1060 4.83173 2
4 5 0 37.6719 4.93623 2
-5 5 0 5078.67 509.572 1
5 -5 0 5215.75 509.572 1
-5 -5 0 5046.21 509.815 1
5 5 0 5042.60 509.774 1
-6 -5 0 45.2851 5.15100 2
5 -6 0 33.5161 5.67171 2
-5 6 0 44.4279 5.65897 2
5 -6 0 34.6933 5.27088 1
6 5 0 24.5262 5.91654 1
-5 6 0 29.4345 5.84669 1
-6 -5 0 23.0157 6.17332 1
6 5 0 26.4799 5.23159 2
-5 6 0 22.9367 3.83873 3
4 -6 0 3285.18 324.387 1
6 4 0 3260.51 324.391 1
-6 -4 0 3188.60 324.443 1
-4 6 0 3229.94 324.433 1
6 3 0 -1.0842 2.62681 1
6 3 0 2.93160 1.73204 2
-3 6 0 3.11673 1.75198 2
-6 -3 0 -1.7915 2.93838 1
-3 6 0 0.78492 3.19850 1
3 -6 0 -1.4198 1.90574 1
-6 -2 0 786.074 77.9219 1
6 2 0 785.451 77.8083 1
-2 6 0 752.051 78.2335 1
6 1 0 64.5352 6.29269 2
-1 6 0 47.1653 8.38032 1
-6 -1 0 48.8224 6.70366 1
1 -6 0 35.7875 6.73564 1
1 -6 0 51.2048 6.18754 2
-6 -1 0 66.7715 6.60337 2
-1 6 0 44.0488 6.25002 2
0 -6 0 1698.00 171.335 1
-6 0 0 1730.96 170.796 1
0 6 0 1693.13 171.346 1
-1 -6 0 25.7584 3.67581 2
1 6 0 21.6612 4.67882 1
-6 1 0 23.1370 3.67548 2
-1 -6 0 23.9474 4.70384 1
-6 2 0 407.622 41.4672 1
2 6 0 363.252 42.2798 1
2 6 0 404.269 41.4907 2
-2 -6 0 391.855 42.3447 1
-2 -6 0 484.780 41.5948 2
3 6 0 13.4219 4.41204 1
-3 -6 0 13.0192 3.41490 2
3 6 0 14.4730 2.61291 2
-3 -6 0 10.6635 4.53046 1
-6 3 0 19.2728 2.58171 1
-6 4 0 801.846 80.3188 1
4 6 0 754.957 80.8684 1
-6 4 0 798.380 80.2501 2
-6 4 0 863.297 80.0749 3
-4 -6 0 759.250 80.9120 1
6 -4 0 812.691 80.1841 1
5 6 0 -0.8031 2.18167 2
5 6 0 -9.5451 4.18622 1
6 -5 0 -5.7392 2.50020 1
-6 5 0 -1.1346 2.27221 2
-6 5 0 -4.2390 3.13855 1
-6 -6 0 2528.29 252.723 1
6 -6 0 2492.74 252.275 1
-6 6 0 2533.55 252.397 1
6 6 0 2527.02 252.641 1
-6 7 0 46.3587 4.49860 3
6 -7 0 30.1857 5.59712 1
-6 7 0 33.6570 6.27730 2
6 -7 0 29.4809 5.11103 2
7 6 0 19.0213 6.44949 1
-7 -6 0 26.3234 6.90541 1
-6 7 0 26.3143 6.29496 1
7 6 0 49.3794 6.00355 2
7 5 0 4030.33 402.842 1
5 -7 0 4108.91 402.826 1
-7 -5 0 4008.58 402.898 1
-5 7 0 3952.38 402.813 1
-4 7 0 21.0467 3.49045 2
-4 7 0 14.4492 4.84690 1
7 4 0 19.7448 4.41325 1
-7 -4 0 22.8093 4.74893 1
-7 -4 0 29.2821 4.12530 2
4 -7 0 31.5314 4.54974 2
4 -7 0 23.4634 4.63153 1
7 4 0 19.2323 4.28174 2
-3 7 0 2.65494 3.83797 1
-7 -3 0 4.77060 1.96821 2
7 3 0 1.75803 2.66377 1
-3 7 0 4.79178 2.04334 2
-7 -3 0 0.49192 3.19769 1
7 3 0 3.29526 1.95832 2
3 -7 0 3.97371 2.00979 2
3 -7 0 -0.4025 2.11962 1
-2 7 0 19.3013 3.72463 2
7 2 0 13.2203 3.01560 1
7 2 0 24.2167 3.82812 2
-7 -2 0 15.0676 3.67769 2
2 -7 0 5.49925 5.18280 1
-7 -2 0 18.6368 3.63326 1
-2 7 0 14.7683 4.62746 1
2 -7 0 16.1134 3.86773 2
-7 -1 0 588.963 60.1200 2
-1 7 0 596.850 60.1287 2
1 -7 0 606.359 60.9748 1
-7 -1 0 575.920 60.2892 1
-1 7 0 577.030 60.9216 1
7 1 0 618.871 60.1728 2
1 -7 0 627.237 60.1478 2
0 -7 0 5.79063 1.94615 2
0 -7 0 1.97855 4.06563 1
-7 0 0 0.62902 1.96424 1
0 7 0 -8.2214 4.19571 1
0 7 0 4.24593 2.05511 2
-7 0 0 0.26712 2.05934 2
-1 -7 0 9999.99 991.058 1
1 7 0 9822.89 991.048 1
-2 -7 0 9.72121 4.95021 1
2 7 0 27.1058 4.84189 2
2 7 0 17.6687 4.93068 1
-7 2 0 14.3657 2.48639 1
-2 -7 0 9.79064 2.43201 2
-3 -7 0 497.856 51.3439 1
3 7 0 497.156 50.2288 2
3 7 0 503.984 51.2970 1
-3 -7 0 488.418 50.2091 2
-7 3 0 511.946 50.2240 1
-7 4 0 118.994 11.9660 1
4 7 0 107.041 14.2597 1
4 7 0 115.071 12.1970 2
-4 -7 0 129.646 14.5944 1
-7 4 0 117.117 11.3093 3
-4 -7 0 92.7904 11.5057 2
-7 4 0 80.4447 11.9388 2
-5 -7 0 2192.20 225.493 1
-7 5 0 2261.05 224.961 1
7 -5 0 2348.91 224.868 1
5 7 0 2183.01 225.438 1
-7 6 0 -2.0226 2.71595 2
7 -6 0 0.18157 2.76899 1
6 7 0 -9.5648 4.55213 1
-7 6 0 2.51900 1.87293 3
-6 -7 0 -2.8081 5.10601 1
-7 6 0 -3.1997 3.63688 1
-6 -7 0 -2.6695 2.42057 2
6 7 0 1.88930 3.21372 2
7 -7 0 1339.69 128.210 1
-7 7 0 1272.08 128.017 2
7 7 0 1261.88 128.731 1
-7 7 0 1243.14 128.399 1
-7 7 0 1254.28 127.741 3
-7 -7 0 1294.14 128.876 1
8 7 0 -3.2524 5.54886 1
-7 8 0 -3.1889 5.24493 1
-7 8 0 0.14399 1.88800 3
7 -8 0 2.79377 3.57913 2
-8 -6 0 2138.74 215.466 1
6 -8 0 2196.02 215.186 1
8 6 0 2208.78 215.336 1
6 -8 0 2145.72 214.878 2
-6 8 0 2042.64 215.293 1
-5 8 0 1.67352 4.88610 1
8 5 0 6.29810 2.90471 2
5 -8 0 12.9904 2.92374 2
5 -8 0 8.03405 4.26858 1
8 5 0 10.4636 4.46646 1
-8 -5 0 10.7606 2.82682 2
-8 -5 0 9.13099 4.87981 1
-5 8 0 8.54966 2.95222 2
4 -8 0 621.529 74.8699 1
8 4 0 724.464 74.7765 1
-8 -4 0 744.379 74.3808 2
-8 -4 0 724.092 74.9650 1
-4 8 0 750.855 75.1898 1
4 -8 0 785.113 74.4739 2
8 4 0 766.328 74.4180 2
-4 8 0 804.403 74.4510 2
-8 -3 0 -3.4586 3.52965 1
3 -8 0 0.68196 2.23793 2
-3 8 0 -3.6744 4.25202 1
8 3 0 -3.4627 2.63028 1
8 3 0 -0.9650 2.24041 2
-3 8 0 0.07108 2.32411 2
-8 -3 0 1.17616 2.14638 2
-8 -2 0 1832.09 185.929 1
2 -8 0 1851.20 186.341 1
8 2 0 1900.71 185.790 1
-2 8 0 1839.23 186.400 1
-1 8 0 13.2300 2.81614 2
8 1 0 9.55236 2.77156 2
-8 -1 0 11.8767 2.60399 2
1 -8 0 10.6243 2.57498 2
1 -8 0 1.63792 5.06985 1
-1 8 0 -5.2227 5.04947 1
-8 -1 0 7.78515 3.22246 1
-8 0 0 2293.19 227.291 1
0 8 0 2236.84 228.031 1
0 -8 0 2285.96 228.037 1
-1 -8 0 204.883 23.4555 1
-8 1 0 182.489 20.8320 2
1 8 0 216.031 21.3753 2
2 8 0 5391.91 577.008 1
-2 -8 0 6025.69 577.112 1
-8 2 0 5881.55 576.463 1
3 8 0 -5.5926 4.97399 1
-3 -8 0 -0.5194 2.18039 2
-3 -8 0 -9.6074 4.96024 1
-8 4 0 260.496 26.7039 3
-8 4 0 262.657 26.9618 1
-4 -8 0 265.813 26.7953 2
-4 -8 0 291.890 28.9663 1
-8 4 0 237.818 27.0860 2
4 8 0 259.453 26.8489 2
4 8 0 281.882 28.7263 1
-5 -8 0 -2.8556 2.70994 2
-8 5 0 3.64362 3.09292 2
-6 -8 0 131.453 18.6507 1
-6 -8 0 180.484 16.3759 2
-8 6 0 140.112 16.2416 2
8 -6 0 146.068 16.1254 1
-8 6 0 141.190 16.7904 1
6 8 0 141.993 18.2726 1
-8 6 0 146.217 15.7151 3
6 8 0 171.542 16.5158 2
-7 -8 0 -4.8217 5.42242 1
8 -8 0 3260.91 322.948 1
8 8 0 3292.33 323.409 1
-8 8 0 3040.16 323.039 1
-8 -8 0 3313.43 323.525 1
8 -9 0 -2.6121 3.79114 1
-8 9 0 -10.086 4.76015 1
-8 9 0 -0.6801 3.20120 2
9 8 0 -2.5003 5.17477 1
8 -9 0 -1.5922 3.11713 2
-9 -8 0 -2.8589 6.04193 1
9 7 0 3635.23 359.087 1
-7 9 0 3424.87 359.013 1
7 -9 0 3604.90 358.939 1
-9 -7 0 3674.96 359.265 1
6 -9 0 8.26143 5.09809 1
-6 9 0 14.7272 3.52871 2
-9 -6 0 -3.4757 6.03659 1
-6 9 0 10.9389 5.78675 1
-9 -6 0 12.2918 3.34514 2
9 6 0 -3.2800 5.28008 1
9 6 0 5.69052 3.42824 2
9 5 0 2153.09 216.745 1
5 -9 0 2250.29 216.501 2
5 -9 0 2189.70 216.966 1
-9 -5 0 2186.01 216.962 1
-5 9 0 2030.86 217.005 1
-9 -4 0 1.88129 2.41040 2
-4 9 0 -4.8702 4.50721 1
-9 -4 0 -4.6892 4.14271 1
4 -9 0 -3.6558 3.03240 1
9 4 0 -1.9681 2.57114 2
9 4 0 -4.5005 3.23882 1
4 -9 0 -1.3095 2.32673 2
3 -9 0 577.277 55.3119 2
9 3 0 533.624 55.4555 1
9 3 0 538.159 55.2712 2
-9 -3 0 535.495 55.2416 2
-3 9 0 564.031 55.2735 2
-9 -3 0 553.645 55.8333 1
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2 -1 19 4.98148 10.7698 1
-2 1 19 -3.4242 3.51451 2
-2 1 19 0.41357 10.3554 1
-2 1 19 0.41197 3.27563 2
-2 1 19 -1.2889 11.4007 1
1 2 19 -3.8744 10.4231 1
-1 -2 19 -10.992 11.7954 1
-2 2 19 14.0798 11.0705 1
2 2 19 6.81491 10.1770 1
-2 -2 19 4.86420 10.8699 1
2 -2 19 15.3236 11.2100 1
-2 2 19 11.8044 3.76597 2
-2 2 19 5.65363 10.5213 1
-2 -2 19 13.9189 13.2266 1
3 2 19 4.06130 10.4737 1
-3 -2 19 -5.8392 10.6663 1
-3 -2 19 -1.8341 2.75113 2
-2 3 19 -2.9583 3.90434 2
-2 3 19 10.0076 10.3235 1
-3 -2 19 9.31917 13.0553 1
2 -3 19 8.01693 11.5142 1
-2 3 19 2.01893 10.4680 1
-1 3 19 11.0681 3.92464 2
-3 -1 19 17.6968 11.7580 1
-3 -1 19 10.2418 3.57809 2
-1 3 19 4.35546 11.3876 1
1 -3 19 21.9307 12.0566 1
3 1 19 12.0343 11.2348 1
-1 3 19 5.52733 10.9221 1
-3 -1 19 14.6751 11.6290 1
3 0 19 3.08558 10.5814 1
-3 0 19 10.4730 11.4202 1
-3 0 19 0.15935 10.9157 1
0 -3 19 5.61411 11.3475 1
0 3 19 9.72655 10.3579 1
0 3 19 8.27645 11.3153 1
0 3 19 4.38477 3.22135 2
-3 0 19 5.66683 3.71058 2
3 -1 19 14.0275 11.1450 1
-1 -3 19 8.27964 12.0446 1
-3 1 19 10.5823 10.8940 1
-1 -3 19 4.82229 10.8811 1
1 3 19 2.88450 2.51423 2
-3 1 19 17.6451 11.7687 1
-3 1 19 5.08589 3.93707 2
1 3 19 4.51023 9.75770 1
-3 2 19 1.53382 10.8981 1
-3 2 19 1.14621 4.07546 2
-2 -3 19 -1.9556 10.0707 1
2 3 19 3.96572 10.0140 1
-2 -3 19 -1.0815 11.5734 1
-3 2 19 -1.1050 10.8859 1
3 -2 19 15.7222 10.8517 1
-3 3 19 16.7088 10.6492 1
-3 3 19 9.00069 4.49820 2
-3 3 19 2.25477 10.2255 1
-3 -3 19 11.4365 12.1879 1
3 3 19 1.21300 9.42364 1
3 -3 19 17.2250 11.9683 1
-3 -3 19 -0.2570 10.5302 1
3 -4 19 -1.9040 11.3226 1
-4 -3 19 -8.7599 9.91946 1
-3 4 19 5.69853 10.6923 1
-3 4 19 1.13808 4.64673 2
-3 4 19 -0.6882 10.5979 1
4 3 19 3.46706 9.76816 1
-4 -3 19 6.46989 13.0442 1
-4 -3 19 -2.1773 3.23182 2
-2 4 19 8.67147 10.8910 1
-4 -2 19 6.76562 3.64088 2
-2 4 19 2.31526 11.7272 1
-4 -2 19 4.39119 12.3616 1
2 -4 19 3.93038 11.5527 1
4 2 19 10.6726 9.88375 1
-4 -2 19 -0.1935 11.0379 1
-2 4 19 7.06804 4.28693 2
-4 -1 19 -0.2636 3.72303 2
-1 4 19 1.76893 3.94447 2
-4 -1 19 18.0607 12.3142 1
-4 -1 19 2.29528 11.5297 1
-1 4 19 12.5949 11.7149 1
1 -4 19 -4.7665 11.7518 1
-1 4 19 16.9676 10.9332 1
4 1 19 6.56825 10.5724 1
-4 0 19 8.83608 11.6584 1
4 0 19 19.6821 11.1344 1
0 4 19 8.86165 11.6590 1
0 4 19 12.1767 3.93954 2
0 -4 19 13.3369 11.8725 1
-4 0 19 11.6889 4.37752 2
0 4 19 9.36741 11.0024 1
-4 0 19 10.7248 12.7992 1
-4 1 19 7.79656 11.8556 1
4 -1 19 -6.8190 10.1605 1
-1 -4 19 9.66726 13.0514 1
1 4 19 4.58833 3.28425 2
-4 1 19 -2.0084 11.5608 1
-4 1 19 -0.9221 4.15148 2
1 4 19 0.27442 11.1729 1
-2 -4 19 25.4869 12.5378 1
-2 -4 19 -1.1493 11.1844 1
-4 2 19 16.3142 10.4681 1
2 4 19 0.89990 9.95564 1
-4 2 19 10.8795 11.9878 1
4 -2 19 18.9638 10.9841 1
-4 2 19 12.0162 4.33462 2
-4 3 19 -7.6184 9.69178 1
-3 -4 19 18.6329 12.3639 1
4 -3 19 -1.9807 10.7598 1
-3 -4 19 -1.3112 10.0627 1
-4 3 19 -3.9564 10.5372 1
3 4 19 -7.6698 9.78173 1
-4 3 19 -0.0099 4.42103 2
-4 -4 19 3.23209 10.6867 1
-4 -4 19 16.1600 12.6263 1
-4 4 19 17.9823 5.22371 2
-4 4 19 15.0105 11.6625 1
-4 -4 19 15.9477 4.21143 2
-4 4 19 8.18785 11.7767 1
4 4 19 19.0856 10.5270 1
4 -4 19 13.7909 11.4938 1
-4 5 19 -5.1926 11.2590 1
-5 -4 19 18.5650 13.5097 1
-5 -4 19 -0.2479 3.54293 2
-5 -4 19 -0.6671 11.3580 1
5 4 19 0.48448 9.61770 1
-4 5 19 1.80343 4.65449 2
-5 -3 19 13.8688 12.0547 1
-5 -3 19 14.6558 4.19861 2
-3 5 19 15.3250 12.7337 1
3 -5 19 3.28703 11.1986 1
-3 5 19 10.9260 5.10114 2
-5 -3 19 0.65362 11.6097 1
5 3 19 -0.4713 10.0690 1
-2 5 19 1.74149 4.27408 2
-2 5 19 -18.948 10.2118 1
-5 -2 19 6.75894 10.3871 1
5 2 19 1.88987 9.88708 1
-5 -2 19 4.81730 12.4826 1
-5 -2 19 -3.9703 3.77836 2
2 -5 19 -25.381 11.4262 1
-5 -1 19 13.1147 4.43517 2
-5 -1 19 2.80212 10.7044 1
5 1 19 6.75605 9.97263 1
-1 5 19 14.2412 4.64888 2
-5 -1 19 29.7078 13.5113 1
-1 5 19 13.3069 11.3311 1
1 -5 19 7.02658 12.4879 1
-5 0 19 -3.5438 10.5346 1
0 5 19 4.46545 3.82294 2
-5 0 19 -1.3818 4.12263 2
-5 0 19 5.67618 11.2002 1
5 0 19 1.74501 11.1500 1
0 -5 19 -0.9251 11.7841 1
-5 1 19 20.2954 11.2050 1
1 5 19 11.6938 3.88111 2
-5 1 19 -2.4434 10.7024 1
-1 -5 19 7.83206 13.0552 1
5 -1 19 -0.8693 9.86781 1
-5 1 19 9.80485 4.61171 2
-5 2 19 -2.3335 11.6887 1
2 5 19 1.47233 3.23130 2
-5 2 19 -2.6023 4.28691 2
-5 2 19 1.23150 10.5399 1
5 -2 19 6.92534 10.6255 1
-2 -5 19 -6.4375 11.8327 1
-3 -5 -19 8.43154 7.27105 1
-5 3 19 12.4336 4.93056 2
-3 -5 19 10.4352 12.4235 1
5 -3 19 25.1842 11.2724 1
-5 3 19 17.1994 11.1776 1
-3 -5 19 6.96142 12.7698 1
-5 3 19 9.66235 10.8888 1
-4 -5 -19 9.13850 7.74105 1
-4 -5 19 -9.6035 12.1268 1
-5 4 19 6.13940 11.2857 1
-5 4 19 -1.0594 4.72526 2
5 -4 19 7.30531 11.9085 1
-5 4 19 -2.0168 10.3492 1
-4 -5 19 -10.954 10.1717 1
-5 -5 19 9.99364 3.57791 2
-5 -5 19 21.8933 13.9903 1
-5 5 19 19.0084 13.2817 1
-5 -5 19 13.0712 11.5976 1
-5 5 19 8.81508 5.10309 2
-5 6 19 -3.2618 4.95688 2
-6 -5 19 -1.2812 3.86903 2
-6 -5 19 4.04170 12.3354 1
-5 6 19 1.75564 11.1930 1
-6 -5 19 -10.022 10.5234 1
-6 -4 19 12.4911 11.0211 1
-6 -4 19 9.96694 4.33114 2
-4 6 19 12.9154 5.06015 2
-6 -4 19 10.4126 12.4314 1
-4 6 19 7.17544 11.9966 1
-6 -3 19 3.07219 12.7762 1
-6 -3 19 -1.4400 4.06341 2
-3 6 19 0.34301 5.25298 2
-6 -3 19 15.0148 11.5246 1
-3 6 19 3.61784 12.3122 1
-6 -2 19 11.7684 11.7098 1
-6 -2 19 10.5702 4.56010 2
-6 -2 19 18.8586 12.0668 1
2 -6 19 12.1169 12.6095 1
-2 6 19 10.9698 5.03832 2
6 2 19 14.6581 11.9725 1
-2 6 19 8.38580 11.7982 1
-1 6 19 9.79464 11.5185 1
-6 -1 19 -13.275 10.9985 1
-6 -1 19 -12.086 12.3731 1
-6 -1 19 -2.0802 4.58194 2
-1 6 19 -1.0062 4.23412 2
1 -6 19 1.54856 11.7545 1
6 1 19 9.38504 10.1239 1
-6 0 19 6.91865 12.0688 1
-6 0 19 24.2844 12.3628 1
0 -6 19 27.7026 12.9801 1
6 0 19 13.7030 11.3312 1
0 6 19 13.9611 4.35721 2
-6 0 19 10.1823 4.78257 2
-1 -6 -19 3.62253 6.81675 1
6 -1 19 -5.6778 9.81603 1
-6 1 19 -0.9107 4.33184 2
-6 1 19 1.15241 11.8702 1
1 6 19 0.80988 3.90931 2
-1 -6 19 -5.1497 12.9004 1
-6 1 19 -2.3801 10.8048 1
-2 -6 -19 0.52891 6.54319 1
-6 2 19 0.91927 4.69507 2
-2 -6 19 17.6664 12.7169 1
2 6 19 3.77852 3.65152 2
-6 2 19 -6.9643 10.2980 1
-6 2 19 5.51358 10.2589 1
6 -2 19 0.60677 11.3538 1
-3 -6 -19 -4.7898 6.00941 1
3 6 19 -1.8629 3.23863 2
-6 3 19 -2.6018 4.58450 2
-6 3 19 0.85637 10.8518 1
-3 -6 19 -17.162 11.8754 1
-6 3 19 -12.971 9.72618 1
-6 4 19 11.9061 10.4977 1
-6 4 19 5.89885 5.28820 2
-4 -6 19 6.66527 12.9432 1
4 6 19 6.04657 3.19491 2
-6 4 19 0.80548 10.2789 1
-4 -6 19 -10.132 12.6283 1
-5 -6 19 -1.1449 3.09644 2
-6 5 19 -12.706 10.8286 1
-5 -6 19 -11.143 12.7557 1
-5 -6 19 -4.9364 11.1932 1
-6 5 19 0.35415 11.8995 1
-6 5 19 -0.5989 4.98676 2
-6 -6 19 17.5330 12.7331 1
-6 -6 19 4.23149 3.73409 2
-6 -6 19 -5.3386 13.4164 1
-6 6 19 11.5119 5.22910 2
-6 6 19 -1.3314 11.7356 1
-7 -5 19 1.44082 11.1954 1
-5 7 19 6.25138 12.0904 1
-4 7 19 15.1540 11.3295 1
-7 -4 19 -1.7833 4.32149 2
-7 -4 19 3.46183 11.8259 1
-4 7 19 -3.1883 5.02933 2
-7 -4 19 -2.1504 10.7180 1
-3 7 19 8.65627 5.04010 2
-3 7 19 11.0164 12.3419 1
-7 -3 19 28.9550 13.3971 1
-7 -3 19 15.9149 12.1882 1
-7 -3 19 8.84069 4.70432 2
-2 7 19 2.15162 5.06982 2
-7 -2 19 2.36354 12.3715 1
-7 -2 19 -1.0793 4.72768 2
-7 -2 19 -7.1177 10.3539 1
-2 7 19 0.86035 11.6547 1
1 -7 -19 -1.3853 6.68815 1
-1 7 19 9.29454 4.99019 2
-1 7 19 3.08162 11.8045 1
-7 -1 19 10.9081 10.7955 1
1 -7 19 22.4947 14.2453 1
-7 -1 19 7.08890 4.79361 2
-7 -1 19 -2.1655 11.3997 1
0 -7 -19 -9.9099 5.99328 1
0 7 19 3.26569 4.19591 2
-7 0 19 -10.554 10.7288 1
0 -7 19 1.14050 14.5944 1
-7 0 19 -0.0328 4.58719 2
-7 0 19 10.7158 11.2340 1
-1 -7 -19 -4.0403 6.22883 1
-1 -7 19 29.9087 14.4521 1
1 7 19 8.08893 4.11698 2
-7 1 19 8.95204 5.22104 2
-7 1 19 6.78263 12.2565 1
-7 1 19 6.57777 10.3562 1
-2 -7 -19 1.87835 6.32086 1
2 7 19 0.05550 3.96818 2
-7 2 19 0.01328 10.1215 1
-2 -7 19 18.2445 12.6939 1
-7 2 19 -10.556 10.8414 1
-7 2 19 -3.6960 4.87381 2
-3 -7 -19 3.47516 6.98916 1
-7 3 19 4.29417 11.1681 1
-7 3 19 3.24953 4.90785 2
-3 -7 19 24.0235 12.8133 1
-7 3 19 3.06995 11.0765 1
3 7 19 2.16265 3.72295 2
-7 4 19 4.26132 11.2116 1
4 7 19 -2.0240 3.48609 2
-4 -7 19 14.6805 13.3485 1
-7 4 19 -3.5805 4.70834 2
-7 4 19 -12.290 10.7725 1
-7 5 19 10.7348 11.3294 1
-3 8 19 3.52091 4.87397 2
-8 -3 19 3.20756 4.82634 2
-8 -3 19 -17.227 10.2998 1
-3 8 19 5.52512 10.6900 1
2 -8 -19 -4.9229 6.27682 1
-2 8 19 -1.9562 10.4061 1
-8 -2 19 -8.9414 11.5327 1
-2 8 19 4.80594 5.34520 2
-8 -2 19 -5.6689 11.0556 1
-8 -2 19 7.71753 4.99469 2
1 -8 -19 -1.7179 6.36408 1
-1 8 19 1.55442 4.95505 2
-8 -1 19 -14.498 10.1813 1
-8 -1 19 -13.696 11.8658 1
-8 -1 19 -1.4074 4.83761 2
0 -8 -19 2.25965 6.56367 1
-8 0 19 9.00284 5.14106 2
-8 0 19 10.7802 11.3026 1
0 8 19 12.4418 4.99218 2
-8 0 19 17.3291 13.1639 1
-1 -8 -19 -1.6596 6.67643 1
-8 1 19 4.33002 11.1966 1
1 8 19 2.16799 4.18907 2
-8 1 19 3.34811 12.1239 1
-8 1 19 1.87343 4.91025 2
-2 -8 -19 11.8677 7.21277 1
-8 2 19 12.7215 12.4173 1
-2 -8 19 48.0702 15.6844 1
2 8 19 6.21618 4.25416 2
-8 2 19 10.3478 5.22090 2
-8 2 19 23.2058 12.3288 1
-3 -8 -19 -15.443 6.15461 1
3 8 19 1.87160 3.94229 2
-8 3 19 -2.3586 5.20688 2
-8 3 19 -10.967 9.90819 1
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.0596
_exptl_absorpt_correction_T_min 0.0195
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71076 18.250 18.249 13.421 89.969 90.008 90.017
)
;
_shelx_hkl_checksum 45278
_shelx_res_file
;
TITL P4n_a.res in P4/n
OA42_0m.res
created by SHELXL-2018/3 at 22:17:04 on 19-Aug-2022
REM Old TITL P4n in P4/n
REM SHELXT solution in P4/n
REM R1 0.164, Rweak 0.002, Alpha 0.016, Orientation as input
REM Formula found by SHELXT: C48 O32 Na Mn4 Dy
CELL 0.71073 18.2654 18.2654 13.4219 90.000 90.000 90.000
ZERR 2.000 0.0009 0.0009 0.0009 0.000 0.000 0.000
LATT 1
SYMM 1/2-X, 1/2-Y, Z
SYMM 1/2-Y, X, Z
SYMM Y, 1/2-X, Z
SFAC C H N O NA MN DY
UNIT 144 224 16 56 2 8 2
OMIT -1 3 1
TEMP -123.150
SIZE 0.45 0.43 0.15
L.S. 1
BOND $H
ACTA
CONF
HTAB
LIST 4
FMAP 2
PLAN 30
EQIV $4 -x+1, -y+1, -z+1
HTAB C6 O3_$4
HTAB O6 O7
HTAB O6 O7_$1
HTAB O6B O7B_$1
HTAB O6B O7B
EQIV $5 -y+1, x+1/2, -z+1
HTAB C17 O2_$5
HTAB C16B O6B
REM Water Disorder:
SADI Na1 H6A Na1 H6E Na1 H6C Na1 H6D
DFIX 0.84 O6 H6A O6 H6E O6B H6C O6B H6D
DFIX 1.36 H6A H6E H6C H6D
DFIX 2.0 H6A O7 H6E O7_$1 H6C O7B_$1
DFIX 2.0 H6D O7B
SADI O6 O7 O6B O7B
SADI O6 O7_$1 O6B O7B_$1
REM Main Molecule Disorder:
EQIV $1 1/2-y, +x, +z
SADI C8 C9 C8 C9C C8 C9D
DFIX 1.53 C9 C10 C10 C11 C9 C13 C13 C14
DFIX 1.55 C11 C12 C14 C15
DFIX 2.55 C9 C11 C10 C12 C9 C14 C13 C15 C10 C13
FLAT C1B > C7B
SIMU 0.02 0.04 2.7 Mn1 > C18C
CHIV 0 C8B
SADI N2 C17 N2 C18
BIND 1 3
BIND 1 4
BIND 1 5
BIND 2 -6
SUMP 1.0 0 1.0 2 1.0 6
SUMP 1.0 0 1.0 3 1.0 4 1.0 5 1.0 6
SUMP 1.0 0 1.0 6 1.0 7 1.0 8
REM DAMP 200
REM EXTI 0.002354
WGHT 0.132600 7.833800
FVAR 0.40321 0.90298 0.28681 0.30898 0.30715 0.09706 0.54862
FVAR 0.35433
DY1 7 0.250000 0.250000 0.788197 10.25000 0.05910 0.05910 =
0.05083 0.00000 0.00000 0.00000
NA1 5 0.250000 0.250000 0.523333 10.25000 0.04979 0.04979 =
0.05752 0.00000 0.00000 0.00000
PART 1 21
MN1 6 0.140363 0.390359 0.644599 21.00000 0.04532 0.04473 =
0.06408 0.00626 0.00722 0.00150
O1 4 0.235341 0.349775 0.668472 21.00000 0.04449 0.04463 =
0.05796 0.00181 0.00634 0.00011
O2 4 0.197564 0.478780 0.626136 21.00000 0.04815 0.04580 =
0.07496 0.00378 0.01034 0.00038
O3 4 0.425499 0.446803 0.595298 21.00000 0.05488 0.04836 =
0.10177 -0.00301 0.02195 -0.00375
N1 3 0.291844 0.400012 0.650759 21.00000 0.04893 0.04417 =
0.05665 -0.00482 0.00944 -0.00248
C1 1 0.267221 0.466270 0.630605 21.00000 0.05134 0.04199 =
0.05794 -0.00137 0.01105 -0.00308
C2 1 0.319075 0.525184 0.610539 21.00000 0.05499 0.04585 =
0.06791 -0.00611 0.00489 -0.00657
C3 1 0.292048 0.597198 0.605917 21.00000 0.05688 0.04762 =
0.08476 0.00063 0.00712 -0.00303
AFIX 43
H3 2 0.241645 0.605935 0.618711 21.00000 -1.20000
AFIX 0
C4 1 0.337298 0.655594 0.583135 21.00000 0.06200 0.04543 =
0.10134 0.00076 0.01134 -0.00378
AFIX 43
H4 2 0.318007 0.703811 0.579281 21.00000 -1.20000
AFIX 0
C5 1 0.410380 0.643137 0.566153 21.00000 0.06586 0.05105 =
0.09494 0.00033 0.01028 -0.01120
AFIX 43
H5 2 0.441614 0.683117 0.550566 21.00000 -1.20000
AFIX 0
C6 1 0.439147 0.573228 0.571420 21.00000 0.05916 0.04982 =
0.09028 -0.00372 0.01830 -0.01078
AFIX 43
H6 2 0.489816 0.565843 0.559009 21.00000 -1.20000
AFIX 0
C7 1 0.394689 0.513091 0.594791 21.00000 0.05558 0.04428 =
0.07434 -0.00470 0.01617 -0.00553
O4 4 0.158070 0.312253 0.865364 21.00000 0.08582 0.07604 =
0.06027 -0.00567 0.01923 0.00620
O5 4 0.114649 0.414364 0.795561 21.00000 0.08688 0.07572 =
0.06921 -0.00189 0.02084 0.00344
C8 1 0.119167 0.370094 0.863330 21.00000 0.10023 0.09534 =
0.06730 -0.01538 0.02605 0.01041
PART 3 31
C9 1 0.080874 0.378310 0.965211 31.00000 0.11683 0.11298 =
0.08312 -0.01175 0.02367 0.01519
AFIX 13
H9 2 0.083089 0.327758 0.993659 31.00000 -1.20000
AFIX 0
C10 1 0.000173 0.388785 0.943253 31.00000 0.11514 0.12145 =
0.08411 -0.01121 0.02859 0.01457
AFIX 23
H10A 2 -0.026153 0.392395 1.007540 31.00000 -1.20000
H10B 2 -0.005916 0.436207 0.908509 31.00000 -1.20000
AFIX 0
C11 1 -0.035441 0.331746 0.883042 31.00000 0.12149 0.12253 =
0.09252 -0.01015 0.02575 0.00559
AFIX 23
H11A 2 -0.024496 0.283824 0.914116 31.00000 -1.20000
H11B 2 -0.012164 0.331805 0.816430 31.00000 -1.20000
AFIX 0
C12 1 -0.118353 0.336497 0.867979 31.00000 0.13972 0.15512 =
0.10745 -0.00269 0.03777 0.01621
AFIX 33
H12A 2 -0.134736 0.295366 0.826735 31.00000 -1.50000
H12B 2 -0.142903 0.334483 0.932844 31.00000 -1.50000
H12C 2 -0.130515 0.382683 0.834713 31.00000 -1.50000
AFIX 0
C13 1 0.119583 0.422110 1.038543 31.00000 0.12130 0.12139 =
0.08749 -0.01273 0.01929 0.01116
AFIX 23
H13A 2 0.102073 0.473193 1.032217 31.00000 -1.20000
H13B 2 0.172113 0.422004 1.020370 31.00000 -1.20000
AFIX 0
C14 1 0.113846 0.400645 1.147482 31.00000 0.13214 0.12785 =
0.09453 -0.01520 0.02257 0.00758
AFIX 23
H14A 2 0.065666 0.377546 1.159867 31.00000 -1.20000
H14B 2 0.117293 0.445042 1.189532 31.00000 -1.20000
AFIX 0
C15 1 0.177372 0.344992 1.177243 31.00000 0.14261 0.14604 =
0.08830 -0.01145 0.01769 -0.00689
AFIX 137
H15A 2 0.155796 0.298178 1.197504 31.00000 -1.50000
H15B 2 0.205757 0.365358 1.232659 31.00000 -1.50000
H15C 2 0.209632 0.337212 1.119868 31.00000 -1.50000
AFIX 0
PART 1 21
O6 4 0.179411 0.356190 0.470068 21.00000 0.05688 0.06380 =
0.06338 0.01441 -0.00293 -0.01030
H6A 2 0.206549 0.383093 0.432990 21.00000 -1.50000
H6E 2 0.143910 0.343220 0.435456 21.00000 -1.50000
PART 4 41
SAME C9 > C15
C9C 1 0.071488 0.393567 0.951050 41.00000 0.11443 0.10976 =
0.07996 -0.01280 0.02491 0.01660
AFIX 13
H9C 2 0.106691 0.370299 0.998520 41.00000 -1.20000
AFIX 0
C10C 1 0.016746 0.334661 0.971844 41.00000 0.11908 0.12198 =
0.08566 -0.01102 0.02560 0.01297
AFIX 23
H10C 2 0.039180 0.302612 1.022895 41.00000 -1.20000
H10D 2 -0.025323 0.359039 1.004438 41.00000 -1.20000
AFIX 0
C11C 1 -0.013754 0.286770 0.898096 41.00000 0.10936 0.12543 =
0.09787 -0.01324 0.02743 0.01925
AFIX 23
H11C 2 0.009971 0.238535 0.907550 41.00000 -1.20000
H11D 2 0.002898 0.305348 0.832615 41.00000 -1.20000
AFIX 0
C12C 1 -0.095646 0.272133 0.888244 41.00000 0.11087 0.14538 =
0.10985 -0.01147 0.03625 -0.01296
AFIX 137
H12D 2 -0.103422 0.228717 0.846672 41.00000 -1.50000
H12E 2 -0.119444 0.314501 0.857290 41.00000 -1.50000
H12F 2 -0.116690 0.263779 0.954439 41.00000 -1.50000
AFIX 0
C13C 1 0.088010 0.464783 0.992128 41.00000 0.12327 0.11842 =
0.08573 -0.02079 0.02447 0.01286
AFIX 23
H13C 2 0.047967 0.481026 1.036652 41.00000 -1.20000
H13D 2 0.093563 0.501176 0.937993 41.00000 -1.20000
AFIX 0
C14C 1 0.159592 0.457748 1.050733 41.00000 0.12725 0.12139 =
0.09575 -0.01398 0.02204 0.00707
AFIX 23
H14C 2 0.157564 0.485240 1.114240 41.00000 -1.20000
H14D 2 0.202082 0.474735 1.011202 41.00000 -1.20000
AFIX 0
C15C 1 0.162442 0.370186 1.069545 41.00000 0.13706 0.12557 =
0.09824 -0.01358 0.02324 0.02088
AFIX 137
H15D 2 0.212086 0.352187 1.056624 41.00000 -1.50000
H15E 2 0.127934 0.345735 1.024615 41.00000 -1.50000
H15F 2 0.149029 0.359666 1.138777 41.00000 -1.50000
AFIX 0
PART 5 51
SAME C9 > C15
C9D 1 0.061946 0.374889 0.949128 51.00000 0.11406 0.11298 =
0.08239 -0.00898 0.02506 0.01909
AFIX 13
H9D 2 0.064660 0.428430 0.964243 51.00000 -1.20000
AFIX 0
C10D 1 -0.018614 0.368478 0.922125 51.00000 0.11503 0.11836 =
0.08284 -0.01312 0.03124 0.01182
AFIX 23
H10E 2 -0.046788 0.388208 0.979130 51.00000 -1.20000
H10F 2 -0.027281 0.401942 0.865313 51.00000 -1.20000
AFIX 0
C11D 1 -0.051062 0.299501 0.896411 51.00000 0.12730 0.13069 =
0.09608 -0.00377 0.02485 0.01034
AFIX 23
H11E 2 -0.034898 0.263808 0.947376 51.00000 -1.20000
H11F 2 -0.028719 0.284003 0.832606 51.00000 -1.20000
AFIX 0
C12D 1 -0.133763 0.290015 0.885073 51.00000 0.13603 0.13016 =
0.12960 -0.02159 0.02048 0.01591
AFIX 137
H12G 2 -0.153174 0.264001 0.943212 51.00000 -1.50000
H12H 2 -0.144137 0.261731 0.824655 51.00000 -1.50000
H12I 2 -0.157015 0.338228 0.880081 51.00000 -1.50000
AFIX 0
C13D 1 0.091692 0.345026 1.042440 51.00000 0.11956 0.12299 =
0.08192 -0.01074 0.02493 0.01062
AFIX 23
H13E 2 0.114151 0.296643 1.029356 51.00000 -1.20000
H13F 2 0.051448 0.338078 1.090934 51.00000 -1.20000
AFIX 0
C14D 1 0.148665 0.396050 1.086296 51.00000 0.12659 0.12142 =
0.09131 -0.01212 0.02215 0.01411
AFIX 23
H14E 2 0.174549 0.423623 1.033458 51.00000 -1.20000
H14F 2 0.184933 0.368783 1.126639 51.00000 -1.20000
AFIX 0
C15D 1 0.100248 0.449565 1.154616 51.00000 0.14003 0.13081 =
0.11785 -0.00389 0.03453 0.01815
AFIX 137
H15G 2 0.095446 0.497242 1.121771 51.00000 -1.50000
H15H 2 0.124177 0.455943 1.219388 51.00000 -1.50000
H15I 2 0.051571 0.428170 1.164385 51.00000 -1.50000
AFIX 0
PART 2 61
SAME Mn1 > C7
MN1B 6 0.421044 0.300180 0.643792 61.00000 0.03626 0.03810 =
0.06641 -0.00241 -0.00057 0.00138
O1B 4 0.318306 0.321749 0.654939 61.00000 0.04248 0.03198 =
0.07497 0.00736 0.00853 0.00307
O2B 4 0.424796 0.405496 0.618285 61.00000 0.04836 0.03455 =
0.07338 0.00127 0.00558 -0.00181
O3B 4 0.220968 0.518272 0.619802 61.00000 0.05362 0.04747 =
0.07385 -0.00546 0.00864 -0.00369
N1B 3 0.303567 0.396626 0.648332 61.00000 0.05195 0.04038 =
0.06960 0.00035 0.01041 -0.00575
C1B 1 0.362218 0.435675 0.627394 61.00000 0.05450 0.03685 =
0.07163 0.00002 0.01166 -0.00354
C2B 1 0.353882 0.513755 0.607572 61.00000 0.05214 0.04020 =
0.07643 -0.00128 0.01190 -0.00569
C3B 1 0.419526 0.549871 0.584114 61.00000 0.05567 0.04285 =
0.08289 -0.00205 0.01206 -0.00436
AFIX 43
H3B 2 0.463964 0.522861 0.582859 61.00000 -1.20000
AFIX 0
C4B 1 0.420835 0.623817 0.562835 61.00000 0.05655 0.04471 =
0.08353 -0.00194 0.01135 -0.00672
AFIX 43
H4B 2 0.465052 0.648291 0.546111 61.00000 -1.20000
AFIX 0
C5B 1 0.355232 0.660257 0.566999 61.00000 0.05848 0.04616 =
0.08524 0.00193 0.01540 -0.01156
AFIX 43
H5B 2 0.355061 0.711149 0.552398 61.00000 -1.20000
AFIX 0
C6B 1 0.289813 0.627709 0.590965 61.00000 0.05519 0.04279 =
0.08080 -0.00114 0.01275 -0.00698
AFIX 43
H6B 2 0.246663 0.656543 0.595648 61.00000 -1.20000
AFIX 0
C7B 1 0.286344 0.551608 0.608685 61.00000 0.05484 0.04217 =
0.07836 -0.00255 0.01009 -0.00709
PART -6 61
SAME O4 > C15
O4B 4 0.248927 0.352268 0.880553 61.00000 0.10407 0.09363 =
0.07096 -0.01883 0.01249 0.01209
O5B 4 0.190279 0.436838 0.792956 61.00000 0.07629 0.08104 =
0.06832 -0.00915 -0.00597 0.00118
C8B 1 0.214852 0.413644 0.872017 61.00000 0.10279 0.09735 =
0.07225 -0.01500 0.01886 0.01135
C9B 1 0.211988 0.449741 0.975975 61.00000 0.11838 0.11207 =
0.08332 -0.01582 0.02022 0.01156
AFIX 13
H9B 2 0.244392 0.493722 0.971060 61.00000 -1.20000
AFIX 0
C10B 1 0.135136 0.479857 0.987517 61.00000 0.11807 0.11480 =
0.08432 -0.01454 0.02309 0.01412
AFIX 23
H10G 2 0.102155 0.436896 0.990354 61.00000 -1.20000
H10H 2 0.133232 0.502994 1.054169 61.00000 -1.20000
AFIX 0
C11B 1 0.101789 0.530790 0.919893 61.00000 0.11962 0.11515 =
0.08583 -0.01508 0.02269 0.01346
AFIX 23
H11G 2 0.126655 0.524595 0.854898 61.00000 -1.20000
H11H 2 0.114377 0.580442 0.944008 61.00000 -1.20000
AFIX 0
C12B 1 0.019560 0.530799 0.898899 61.00000 0.12405 0.11782 =
0.08438 -0.01729 0.03828 0.01676
AFIX 33
H12J 2 0.007978 0.569567 0.850948 61.00000 -1.50000
H12K 2 0.005171 0.483275 0.871238 61.00000 -1.50000
H12L 2 -0.007204 0.539560 0.961048 61.00000 -1.50000
AFIX 0
C13B 1 0.244933 0.403777 1.053981 61.00000 0.12022 0.11627 =
0.08472 -0.01384 0.01930 0.01098
AFIX 23
H13G 2 0.275633 0.434715 1.097827 61.00000 -1.20000
H13H 2 0.277073 0.366752 1.022537 61.00000 -1.20000
AFIX 0
C14B 1 0.187311 0.365172 1.116478 61.00000 0.12635 0.12225 =
0.08849 -0.01456 0.02275 0.01081
AFIX 23
H14G 2 0.146656 0.347873 1.073754 61.00000 -1.20000
H14H 2 0.167172 0.398959 1.167225 61.00000 -1.20000
AFIX 0
C15B 1 0.227175 0.296990 1.169287 61.00000 0.13166 0.13122 =
0.08248 -0.01014 0.01909 -0.00461
AFIX 33
H15J 2 0.191748 0.270452 1.210549 61.00000 -1.50000
H15K 2 0.246830 0.264050 1.118237 61.00000 -1.50000
H15L 2 0.267251 0.314898 1.211273 61.00000 -1.50000
AFIX 0
PART 2
O6B 4 0.207185 0.382593 0.472381 61.00000 0.05848 0.06972 =
0.06648 0.01153 0.00353 -0.00780
H6C 2 0.177741 0.368173 0.428374 61.00000 -1.50000
H6D 2 0.246989 0.393425 0.443064 61.00000 -1.50000
PART 1 71
O7 4 0.290535 0.438976 0.370774 71.00000 0.07098 0.07105 =
0.07014 0.02091 -0.00101 -0.00540
C16 1 0.340016 0.484982 0.356797 71.00000 0.09780 0.08938 =
0.07216 0.00993 -0.02215 -0.02992
AFIX 43
H16 2 0.381901 0.482146 0.398582 71.00000 -1.20000
AFIX 0
N2 3 0.339063 0.537746 0.288214 71.00000 0.11385 0.07116 =
0.06178 0.01188 -0.00744 -0.03200
C17 1 0.405008 0.582809 0.273766 71.00000 0.13338 0.10968 =
0.11551 0.02545 -0.01476 -0.05365
AFIX 137
H17A 2 0.446742 0.551047 0.258363 71.00000 -1.50000
H17B 2 0.415204 0.610433 0.334803 71.00000 -1.50000
H17C 2 0.396990 0.616954 0.218513 71.00000 -1.50000
AFIX 0
C18 1 0.274333 0.543587 0.222982 71.00000 0.13896 0.11658 =
0.11132 0.01354 0.00116 0.00569
AFIX 137
H18A 2 0.272351 0.592718 0.193768 71.00000 -1.50000
H18B 2 0.229911 0.534844 0.262163 71.00000 -1.50000
H18C 2 0.277733 0.507079 0.169677 71.00000 -1.50000
AFIX 0
PART 2 61
SAME O7 > C18
O7B 4 0.338345 0.417258 0.366065 61.00000 0.09989 0.08045 =
0.07730 0.01916 0.00451 -0.02644
C16B 1 0.292586 0.466983 0.352147 61.00000 0.10628 0.08340 =
0.07384 0.01319 -0.00193 -0.02582
AFIX 43
H16B 2 0.242889 0.459512 0.370384 61.00000 -1.20000
AFIX 0
N2B 3 0.313469 0.531972 0.310928 61.00000 0.10764 0.08302 =
0.07631 0.01237 -0.00312 -0.02600
C17B 1 0.255458 0.587895 0.313487 61.00000 0.11789 0.09442 =
0.07776 0.00662 -0.00267 -0.02453
AFIX 33
H17D 2 0.273533 0.633174 0.283004 61.00000 -1.50000
H17E 2 0.212737 0.570271 0.276391 61.00000 -1.50000
H17F 2 0.241486 0.597465 0.382769 61.00000 -1.50000
AFIX 0
C18B 1 0.392058 0.546270 0.322640 61.00000 0.11302 0.08900 =
0.08182 0.01777 0.00762 -0.02750
AFIX 33
H18D 2 0.404240 0.593394 0.291920 61.00000 -1.50000
H18E 2 0.404357 0.547736 0.393683 61.00000 -1.50000
H18F 2 0.420059 0.507229 0.290140 61.00000 -1.50000
AFIX 0
PART 6 81
SAME O7 > C18
O7C 4 0.295698 0.441238 0.386152 81.00000 0.08223 0.07477 =
0.07484 0.01756 0.00110 -0.00737
C16C 1 0.294861 0.498431 0.335030 81.00000 0.11003 0.07467 =
0.07597 0.01690 0.01157 -0.01570
AFIX 43
H16C 2 0.250026 0.522809 0.321376 81.00000 -1.20000
AFIX 0
N2C 3 0.359071 0.525144 0.299335 81.00000 0.10156 0.07579 =
0.06162 0.00358 -0.00400 -0.03296
C17C 1 0.355654 0.599218 0.256965 81.00000 0.13646 0.09486 =
0.10541 0.01449 0.01171 -0.01839
AFIX 33
H17G 2 0.404347 0.613588 0.233349 81.00000 -1.50000
H17H 2 0.321143 0.599778 0.201064 81.00000 -1.50000
H17I 2 0.339192 0.633706 0.308216 81.00000 -1.50000
AFIX 0
C18C 1 0.423052 0.478430 0.302974 81.00000 0.12619 0.11631 =
0.11023 0.01703 -0.00127 -0.02612
AFIX 33
H18G 2 0.465149 0.504563 0.274964 81.00000 -1.50000
H18H 2 0.433399 0.465172 0.372309 81.00000 -1.50000
H18I 2 0.413916 0.433936 0.264112 81.00000 -1.50000
AFIX 0
HKLF 4
REM P4n_a.res in P4/n
REM wR2 = 0.2571, GooF = S = 1.069, Restrained GooF = 0.949 for all data
REM R1 = 0.0722 for 5435 Fo > 4sig(Fo) and 0.1023 for all 7801 data
REM 708 parameters refined using 2628 restraints
END
WGHT 0.1326 7.8339
REM Instructions for potential hydrogen bonds
HTAB C6 O3_$4
HTAB O6 O7
HTAB O6 O7_$1
HTAB O6B O7B_$1
HTAB O6B O7B
HTAB C17 O2_$5
HTAB C16B O6B
REM Highest difference peak 1.360, deepest hole -1.962, 1-sigma level 0.118
Q1 1 0.1411 0.3913 0.9317 11.00000 0.05 1.36
Q2 1 0.2500 0.2500 0.6331 10.25000 0.05 1.29
Q3 1 0.2500 0.2500 1.3404 10.25000 0.05 1.28
Q4 1 0.0024 0.2810 0.7880 11.00000 0.05 1.22
Q5 1 0.2500 0.2500 0.8873 10.25000 0.05 1.06
Q6 1 0.2500 0.2500 1.1661 10.25000 0.05 0.84
Q7 1 0.1373 0.3955 0.7766 11.00000 0.05 0.71
Q8 1 0.1332 0.3973 1.0143 11.00000 0.05 0.64
Q9 1 0.2500 0.2500 1.2676 10.25000 0.05 0.61
Q10 1 0.2500 0.2500 0.9532 10.25000 0.05 0.58
Q11 1 0.2500 0.2500 0.7206 10.25000 0.05 0.56
Q12 1 0.2500 0.2500 1.0613 10.25000 0.05 0.54
Q13 1 0.0521 0.4296 0.9895 11.00000 0.05 0.45
Q14 1 0.1516 0.4407 1.2120 11.00000 0.05 0.44
Q15 1 0.2171 0.2935 0.9426 11.00000 0.05 0.43
Q16 1 0.3780 0.5150 0.3057 11.00000 0.05 0.43
Q17 1 0.1594 0.2929 0.7834 11.00000 0.05 0.42
Q18 1 0.1718 0.4115 0.8190 11.00000 0.05 0.42
Q19 1 0.3101 0.6042 0.2311 11.00000 0.05 0.41
Q20 1 0.3859 0.4309 0.6232 11.00000 0.05 0.40
Q21 1 -0.0020 0.2805 0.9482 11.00000 0.05 0.40
Q22 1 0.4426 0.4466 0.6396 11.00000 0.05 0.40
Q23 1 -0.0305 0.3181 0.9600 11.00000 0.05 0.39
Q24 1 0.3859 0.4405 0.3222 11.00000 0.05 0.39
Q25 1 -0.0666 0.2245 0.9133 11.00000 0.05 0.38
Q26 1 0.4333 0.5568 0.2430 11.00000 0.05 0.37
Q27 1 0.2206 0.2825 0.5857 11.00000 0.05 0.36
Q28 1 0.0713 0.5071 1.0936 11.00000 0.05 0.36
Q29 1 0.3137 0.2474 0.8005 11.00000 0.05 0.35
Q30 1 0.0615 0.4895 0.9194 11.00000 0.05 0.35
;
_shelx_res_checksum 3190
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Dy1 0.0591(2) 0.0591(2) 0.0508(3) 0.000 0.000 0.000
Na1 0.0498(10) 0.0498(10) 0.058(2) 0.000 0.000 0.000
Mn1 0.0453(4) 0.0447(4) 0.0641(5) 0.0015(2) 0.0072(3) 0.0063(3)
O1 0.0445(15) 0.0446(15) 0.0580(19) 0.0001(12) 0.0063(13) 0.0018(13)
O2 0.0482(16) 0.0458(17) 0.075(2) 0.0004(13) 0.0103(16) 0.0038(16)
O3 0.0549(19) 0.0484(18) 0.102(3) -0.0038(15) 0.022(2) -0.0030(19)
N1 0.049(2) 0.0442(18) 0.057(2) -0.0025(15) 0.009(3) -0.0048(17)
C1 0.051(2) 0.0420(19) 0.058(2) -0.0031(16) 0.0111(18) -0.0014(17)
C2 0.055(2) 0.046(2) 0.068(3) -0.0066(18) 0.005(2) -0.006(2)
C3 0.057(2) 0.048(2) 0.085(3) -0.003(2) 0.007(2) 0.001(2)
C4 0.062(3) 0.045(2) 0.101(4) -0.004(2) 0.011(3) 0.001(3)
C5 0.066(3) 0.051(3) 0.095(4) -0.011(2) 0.010(3) 0.000(3)
C6 0.059(3) 0.050(2) 0.090(4) -0.011(2) 0.018(3) -0.004(3)
C7 0.056(2) 0.044(2) 0.074(3) -0.0055(18) 0.016(2) -0.005(2)
O4 0.086(3) 0.076(3) 0.060(2) 0.006(2) 0.019(2) -0.006(2)
O5 0.087(3) 0.076(3) 0.069(3) 0.003(2) 0.021(2) -0.002(2)
C8 0.100(4) 0.095(4) 0.067(3) 0.010(4) 0.026(3) -0.015(3)
C9 0.117(6) 0.113(6) 0.083(5) 0.015(6) 0.024(5) -0.012(5)
C10 0.115(7) 0.121(7) 0.084(6) 0.015(6) 0.029(6) -0.011(6)
C11 0.121(8) 0.123(8) 0.093(7) 0.006(8) 0.026(7) -0.010(8)
C12 0.140(15) 0.155(16) 0.107(14) 0.016(15) 0.038(13) -0.003(14)
C13 0.121(6) 0.121(6) 0.087(6) 0.011(6) 0.019(6) -0.013(6)
C14 0.132(8) 0.128(8) 0.095(7) 0.008(8) 0.023(7) -0.015(7)
C15 0.143(13) 0.146(13) 0.088(11) -0.007(12) 0.018(12) -0.011(12)
O6 0.057(2) 0.064(2) 0.063(2) -0.0103(17) -0.0029(18) 0.0144(19)
C9C 0.114(6) 0.110(6) 0.080(5) 0.017(5) 0.025(5) -0.013(5)
C10C 0.119(7) 0.122(7) 0.086(6) 0.013(7) 0.026(6) -0.011(6)
C11C 0.109(8) 0.125(8) 0.098(7) 0.019(7) 0.027(7) -0.013(7)
C12C 0.111(14) 0.145(15) 0.110(13) -0.013(14) 0.036(13) -0.011(13)
C13C 0.123(7) 0.118(7) 0.086(6) 0.013(6) 0.024(6) -0.021(6)
C14C 0.127(7) 0.121(7) 0.096(7) 0.007(7) 0.022(6) -0.014(6)
C15C 0.137(11) 0.126(11) 0.098(10) 0.021(10) 0.023(10) -0.014(10)
C9D 0.114(6) 0.113(6) 0.082(5) 0.019(6) 0.025(5) -0.009(5)
C10D 0.115(7) 0.118(7) 0.083(7) 0.012(7) 0.031(6) -0.013(7)
C11D 0.127(9) 0.131(9) 0.096(8) 0.010(9) 0.025(9) -0.004(8)
C12D 0.136(16) 0.130(16) 0.130(15) 0.016(15) 0.020(15) -0.022(15)
C13D 0.120(6) 0.123(7) 0.082(6) 0.011(6) 0.025(6) -0.011(6)
C14D 0.127(7) 0.121(7) 0.091(7) 0.014(7) 0.022(6) -0.012(6)
C15D 0.140(13) 0.131(13) 0.118(12) 0.018(12) 0.035(11) -0.004(12)
Mn1B 0.036(3) 0.038(3) 0.066(4) 0.001(2) -0.001(2) -0.002(2)
O1B 0.042(7) 0.032(7) 0.075(8) 0.003(6) 0.009(7) 0.007(7)
O2B 0.048(6) 0.035(6) 0.073(7) -0.002(6) 0.006(6) 0.001(6)
O3B 0.054(7) 0.047(7) 0.074(7) -0.004(7) 0.009(7) -0.005(7)
N1B 0.052(7) 0.040(7) 0.070(7) -0.006(6) 0.010(7) 0.000(7)
C1B 0.055(6) 0.037(6) 0.072(6) -0.004(6) 0.012(6) 0.000(6)
C2B 0.052(5) 0.040(5) 0.076(5) -0.006(5) 0.012(5) -0.001(5)
C3B 0.056(6) 0.043(6) 0.083(6) -0.004(6) 0.012(6) -0.002(6)
C4B 0.057(7) 0.045(7) 0.084(7) -0.007(7) 0.011(7) -0.002(7)
C5B 0.058(7) 0.046(7) 0.085(7) -0.012(7) 0.015(7) 0.002(7)
C6B 0.055(7) 0.043(7) 0.081(7) -0.007(7) 0.013(7) -0.001(7)
C7B 0.055(6) 0.042(6) 0.078(6) -0.007(6) 0.010(6) -0.003(6)
O4B 0.104(10) 0.094(9) 0.071(9) 0.012(9) 0.012(9) -0.019(9)
O5B 0.076(12) 0.081(12) 0.068(12) 0.001(11) -0.006(11) -0.009(11)
C8B 0.103(8) 0.097(8) 0.072(8) 0.011(8) 0.019(8) -0.015(8)
C9B 0.118(7) 0.112(7) 0.083(7) 0.012(7) 0.020(7) -0.016(7)
C10B 0.118(7) 0.115(7) 0.084(6) 0.014(6) 0.023(6) -0.015(6)
C11B 0.120(9) 0.115(10) 0.086(9) 0.013(9) 0.023(9) -0.015(9)
C12B 0.12(2) 0.12(2) 0.084(19) 0.02(2) 0.038(19) -0.017(19)
C13B 0.120(8) 0.116(8) 0.085(8) 0.011(8) 0.019(8) -0.014(8)
C14B 0.126(9) 0.122(9) 0.088(8) 0.011(8) 0.023(8) -0.015(8)
C15B 0.132(19) 0.131(19) 0.082(18) -0.005(19) 0.019(18) -0.010(18)
O6B 0.058(11) 0.070(12) 0.066(12) -0.008(11) 0.004(11) 0.012(11)
O7 0.071(6) 0.071(6) 0.070(9) -0.005(5) -0.001(5) 0.021(6)
C16 0.098(7) 0.089(6) 0.072(5) -0.030(6) -0.022(5) 0.010(5)
N2 0.114(7) 0.071(5) 0.062(6) -0.032(5) -0.007(6) 0.012(4)
C17 0.133(11) 0.110(9) 0.116(10) -0.054(9) -0.015(9) 0.025(8)
C18 0.139(11) 0.117(10) 0.111(10) 0.006(9) 0.001(9) 0.014(8)
O7B 0.100(13) 0.080(12) 0.077(12) -0.026(12) 0.005(12) 0.019(12)
C16B 0.106(9) 0.083(9) 0.074(9) -0.026(9) -0.002(9) 0.013(9)
N2B 0.108(9) 0.083(8) 0.076(9) -0.026(8) -0.003(8) 0.012(8)
C17B 0.118(15) 0.094(14) 0.078(14) -0.025(14) -0.003(14) 0.007(13)
C18B 0.113(13) 0.089(12) 0.082(12) -0.027(12) 0.008(12) 0.018(12)
O7C 0.082(10) 0.075(9) 0.075(12) -0.007(8) 0.001(9) 0.018(8)
C16C 0.110(8) 0.075(7) 0.076(7) -0.016(7) 0.012(7) 0.017(6)
N2C 0.102(8) 0.076(7) 0.062(7) -0.033(7) -0.004(7) 0.004(6)
C17C 0.136(12) 0.095(11) 0.105(11) -0.018(11) 0.012(11) 0.014(10)
C18C 0.126(11) 0.116(11) 0.110(11) -0.026(10) -0.001(10) 0.017(10)
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