#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7104154
loop_
_publ_author_name
'Ako, Ayuk M'
'Mereacre, Valeriu'
'Clérac, Rodolphe'
'Wernsdorfer, Wolfgang'
'Hewitt, Ian J'
'Anson, Christopher E'
'Powell, Annie K'
_publ_section_title
;
 A [Mn18Dy] SMM resulting from the targeted replacement of the central
 MnII in the S = 83/2 [Mn19]-aggregate with DyIII.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              544
_journal_page_last               546
_journal_paper_doi               10.1039/b814614d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C139 H244 Cl9.5 Dy Mn18 N4.5 O75'
_chemical_formula_weight         4666.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.1038(10)
_cell_length_b                   20.1038(10)
_cell_length_c                   39.313(2)
_cell_measurement_reflns_used    4845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.36
_cell_volume                     13760.1(12)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7161
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
P. van der Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194
;
_refine_diff_density_max         1.729
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0694P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                2593
_reflns_number_total             4965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814614d.txt
_cod_data_source_block           411s
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C139 H244 Cl9.50 Dy Mn18 N4.50 O75'
_cod_database_code               7104154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.6667 0.3333 0.3333 0.0449(3) Uani 1 6 d S . .
Mn1 Mn 0.59927(6) 0.22660(6) 0.26024(3) 0.0447(3) Uani 1 1 d . . .
Mn2 Mn 0.56198(6) 0.29126(6) 0.19189(3) 0.0469(4) Uani 1 1 d D . .
Mn3 Mn 0.53540(6) 0.11770(6) 0.19140(3) 0.0486(4) Uani 1 1 d . . .
Cl1 Cl 0.49260(10) 0.27240(10) 0.25227(5) 0.0527(6) Uani 1 1 d D . .
O1 O 0.6667 0.3333 0.2713(2) 0.049(2) Uani 1 3 d S . .
O2 O 0.6098(2) 0.2394(2) 0.21260(13) 0.0442(13) Uani 1 1 d . . .
O3 O 0.5227(3) 0.1240(3) 0.24991(14) 0.0485(14) Uani 1 1 d . . .
C1 C 0.4677(4) 0.0802(4) 0.2733(2) 0.047(2) Uani 1 1 d . . .
C2 C 0.4834(4) 0.0819(4) 0.3078(2) 0.0430(19) Uani 1 1 d . . .
C3 C 0.4259(4) 0.0348(4) 0.3297(2) 0.058(2) Uani 1 1 d . . .
H3A H 0.4362 0.0380 0.3534 0.070 Uiso 1 1 calc R . .
C4 C 0.3529(5) -0.0175(5) 0.3180(3) 0.063(2) Uani 1 1 d . . .
C5 C 0.3381(5) -0.0196(5) 0.2845(3) 0.069(3) Uani 1 1 d . . .
H5A H 0.2885 -0.0562 0.2765 0.083 Uiso 1 1 calc R . .
C6 C 0.3935(4) 0.0307(5) 0.2607(2) 0.052(2) Uani 1 1 d . . .
C7 C 0.5631(4) 0.1356(4) 0.3195(2) 0.0437(19) Uani 1 1 d . . .
H7A H 0.5639 0.1367 0.3447 0.052 Uiso 1 1 calc R . .
H7B H 0.5971 0.1161 0.3119 0.052 Uiso 1 1 calc R . .
O4 O 0.5934(3) 0.2136(3) 0.30689(14) 0.0528(15) Uani 1 1 d . . .
C8 C 0.3722(4) 0.0354(5) 0.2255(2) 0.064(3) Uani 1 1 d . . .
H8A H 0.3177 -0.0043 0.2221 0.077 Uiso 1 1 calc R . .
H8B H 0.3763 0.0861 0.2221 0.077 Uiso 1 1 calc R . .
O5 O 0.4170(3) 0.0256(3) 0.20016(15) 0.0612(16) Uani 1 1 d . . .
H5 H 0.3958 -0.0203 0.1871 0.073 Uiso 1 1 calc R . .
C9 C 0.2902(5) -0.0701(6) 0.3432(3) 0.101(4) Uani 1 1 d . . .
H9A H 0.2407 -0.0768 0.3358 0.152 Uiso 1 1 calc R . .
H9B H 0.3027 -0.0470 0.3659 0.152 Uiso 1 1 calc R . .
H9C H 0.2873 -0.1203 0.3438 0.152 Uiso 1 1 calc R . .
O6 O 0.5215(3) 0.3434(3) 0.16701(14) 0.0495(14) Uani 1 1 d . . .
C10 C 0.4944(4) 0.3182(5) 0.1354(2) 0.050(2) Uani 1 1 d . . .
C11 C 0.4438(4) 0.2387(5) 0.1298(3) 0.061(3) Uani 1 1 d . . .
C12 C 0.4162(5) 0.2133(6) 0.0971(3) 0.073(3) Uani 1 1 d . . .
H12A H 0.3837 0.1598 0.0933 0.087 Uiso 1 1 calc R . .
C13 C 0.4341(6) 0.2629(6) 0.0699(3) 0.082(3) Uani 1 1 d . . .
C14 C 0.4881(5) 0.3415(5) 0.0753(3) 0.073(3) Uani 1 1 d . . .
H14A H 0.4647 0.3715 0.0668 0.088 Uiso 1 1 calc R . .
H14B H 0.5331 0.3545 0.0607 0.088 Uiso 1 1 calc R . .
C15 C 0.5162(5) 0.3685(5) 0.1087(3) 0.059(2) Uani 1 1 d . . .
C16 C 0.4254(4) 0.1851(4) 0.1586(2) 0.061(2) Uani 1 1 d . . .
H16A H 0.3941 0.1941 0.1754 0.073 Uiso 1 1 calc R . .
H16B H 0.3945 0.1317 0.1502 0.073 Uiso 1 1 calc R . .
O7 O 0.4939(3) 0.1946(2) 0.17484(13) 0.0510(14) Uani 1 1 d . . .
C17 C 0.5763(5) 0.4519(5) 0.1122(3) 0.071(3) Uani 1 1 d . . .
H17A H 0.6268 0.4559 0.1160 0.085 Uiso 1 1 calc R . .
H17B H 0.5793 0.4786 0.0906 0.085 Uiso 1 1 calc R . .
O8 O 0.5616(3) 0.4901(3) 0.13927(15) 0.0646(17) Uani 1 1 d . . .
H8 H 0.5436 0.5249 0.1350 0.077 Uiso 1 1 calc R . .
C18 C 0.4043(7) 0.2352(6) 0.0335(3) 0.118(4) Uani 1 1 d . . .
H18A H 0.4050 0.1876 0.0288 0.177 Uiso 1 1 calc R . .
H18B H 0.4374 0.2747 0.0171 0.177 Uiso 1 1 calc R . .
H18C H 0.3517 0.2256 0.0314 0.177 Uiso 1 1 calc R . .
N11 N 0.6667 0.3333 0.1558(6) 0.045(7) Uani 0.75 3 d SPD . 1
N12 N 0.6667 0.3333 0.1263(6) 0.062(10) Uani 0.75 3 d SPDU A 1
N13 N 0.6667 0.3333 0.0962(6) 0.090(7) Uani 0.75 3 d SPD A 1
Cl2 Cl 0.6667 0.3333 0.1430(7) 0.059(8) Uani 0.25 3 d SPDU . 2
O9 O 0.5679(3) 0.0308(3) 0.20472(16) 0.0717(18) Uani 1 1 d D . .
H9 H 0.5275 -0.0129 0.2157 0.086 Uiso 1 1 calc RD . .
C19 C 0.6325(6) 0.0249(6) 0.2010(3) 0.124(5) Uani 1 1 d . . .
H19A H 0.6238 -0.0233 0.2111 0.186 Uiso 1 1 calc R . .
H19B H 0.6758 0.0683 0.2123 0.186 Uiso 1 1 calc R . .
H19C H 0.6440 0.0254 0.1767 0.186 Uiso 1 1 calc R . .
O11A O 0.3696(9) -0.1283(9) 0.1999(4) 0.134(7) Uiso 0.67 1 d PD . .
O11B O 0.3703(17) -0.1245(17) 0.1820(10) 0.108(9) Uiso 0.33 1 d PD . .
C11A C 0.327(4) -0.129(4) 0.1691(12) 0.24(3) Uiso 0.35 1 d PD . .
C11B C 0.358(10) -0.201(4) 0.185(4) 0.24(6) Uiso 0.15 1 d PD . .
C11C C 0.431(2) -0.134(3) 0.1843(11) 0.238(19) Uiso 0.50 1 d PD . .
O12A O 0.4441(14) 0.5253(15) 0.1333(6) 0.178(10) Uiso 0.50 1 d PD B 1
C12A C 0.4747(12) 0.5684(12) 0.1084(7) 0.076(6) Uiso 0.50 1 d PD B 1
O12B O 0.4482(11) 0.5073(11) 0.1111(6) 0.131(7) Uiso 0.50 1 d PD C 2
C12B C 0.484(2) 0.567(2) 0.0882(9) 0.170(16) Uiso 0.50 1 d PD C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 O4 78.16(16) 3_665 16_655 ?
O4 Dy1 O4 179.992(1) 3_665 18_545 ?
O4 Dy1 O4 101.85(16) 16_655 18_545 ?
O4 Dy1 O4 101.84(16) 3_665 . ?
O4 Dy1 O4 179.997(1) 16_655 . ?
O4 Dy1 O4 78.15(16) 18_545 . ?
O4 Dy1 O4 78.16(16) 3_665 17 ?
O4 Dy1 O4 101.85(16) 16_655 17 ?
O4 Dy1 O4 101.84(16) 18_545 17 ?
O4 Dy1 O4 78.15(16) . 17 ?
O4 Dy1 O4 101.84(16) 3_665 2_655 ?
O4 Dy1 O4 78.16(16) 16_655 2_655 ?
O4 Dy1 O4 78.15(16) 18_545 2_655 ?
O4 Dy1 O4 101.84(16) . 2_655 ?
O4 Dy1 O4 179.993(1) 17 2_655 ?
O4 Dy1 O1 116.32(13) 3_665 16_655 ?
O4 Dy1 O1 63.69(13) 16_655 16_655 ?
O4 Dy1 O1 63.68(13) 18_545 16_655 ?
O4 Dy1 O1 116.31(13) . 16_655 ?
O4 Dy1 O1 63.69(13) 17 16_655 ?
O4 Dy1 O1 116.31(13) 2_655 16_655 ?
O4 Dy1 O1 63.68(13) 3_665 . ?
O4 Dy1 O1 116.31(13) 16_655 . ?
O4 Dy1 O1 116.31(13) 18_545 . ?
O4 Dy1 O1 63.69(13) . . ?
O4 Dy1 O1 116.31(13) 17 . ?
O4 Dy1 O1 63.68(13) 2_655 . ?
O1 Dy1 O1 180.0 16_655 . ?
O4 Mn1 O2 177.08(19) . . ?
O4 Mn1 O3 95.7(2) . . ?
O2 Mn1 O3 84.9(2) . . ?
O4 Mn1 O1 83.9(3) . . ?
O2 Mn1 O1 95.9(3) . . ?
O3 Mn1 O1 172.88(15) . . ?
O4 Mn1 Cl1 96.03(15) . 2_655 ?
O2 Mn1 Cl1 81.05(14) . 2_655 ?
O3 Mn1 Cl1 101.60(15) . 2_655 ?
O1 Mn1 Cl1 85.50(7) . 2_655 ?
O4 Mn1 Cl1 98.92(15) . . ?
O2 Mn1 Cl1 83.95(14) . . ?
O3 Mn1 Cl1 89.69(14) . . ?
O1 Mn1 Cl1 83.36(6) . . ?
Cl1 Mn1 Cl1 160.27(9) 2_655 . ?
O7 Mn2 O6 95.6(2) . . ?
O7 Mn2 O2 83.8(2) . . ?
O6 Mn2 O2 173.4(2) . . ?
O7 Mn2 O2 176.2(2) . 3_665 ?
O6 Mn2 O2 85.6(2) . 3_665 ?
O2 Mn2 O2 95.4(2) . 3_665 ?
O7 Mn2 N11 102.8(3) . . ?
O6 Mn2 N11 92.6(4) . . ?
O2 Mn2 N11 81.2(3) . . ?
O2 Mn2 N11 80.8(3) 3_665 . ?
O7 Mn2 Cl2 97.1(3) . . ?
O6 Mn2 Cl2 86.6(3) . . ?
O2 Mn2 Cl2 87.0(3) . . ?
O2 Mn2 Cl2 86.5(3) 3_665 . ?
O7 Mn2 Cl1 96.47(17) . . ?
O6 Mn2 Cl1 101.47(17) . . ?
O2 Mn2 Cl1 85.08(16) . . ?
O2 Mn2 Cl1 79.72(16) 3_665 . ?
N11 Mn2 Cl1 154.9(5) . . ?
Cl2 Mn2 Cl1 163.4(4) . . ?
O7 Mn3 O5 90.39(19) . . ?
O7 Mn3 O8 86.0(2) . 2_655 ?
O5 Mn3 O8 82.2(2) . 2_655 ?
O7 Mn3 O9 174.1(2) . . ?
O5 Mn3 O9 85.5(2) . . ?
O8 Mn3 O9 89.2(2) 2_655 . ?
O7 Mn3 O2 68.31(17) . . ?
O5 Mn3 O2 134.23(19) . . ?
O8 Mn3 O2 132.7(2) 2_655 . ?
O9 Mn3 O2 117.62(19) . . ?
O7 Mn3 O6 100.28(18) . 2_655 ?
O5 Mn3 O6 157.0(2) . 2_655 ?
O8 Mn3 O6 78.34(19) 2_655 2_655 ?
O9 Mn3 O6 82.15(18) . 2_655 ?
O2 Mn3 O6 68.72(17) . 2_655 ?
O7 Mn3 O3 99.45(18) . . ?
O5 Mn3 O3 77.75(18) . . ?
O8 Mn3 O3 159.24(18) 2_655 . ?
O9 Mn3 O3 83.86(19) . . ?
O2 Mn3 O3 67.23(17) . . ?
O6 Mn3 O3 119.76(18) 2_655 . ?
Mn1 Cl1 Mn2 76.24(6) 3_665 . ?
Mn1 Cl1 Mn1 74.02(6) 3_665 . ?
Mn2 Cl1 Mn1 73.13(6) . . ?
Mn1 O1 Mn1 115.1(2) 3_665 . ?
Mn1 O1 Mn1 115.1(2) 3_665 2_655 ?
Mn1 O1 Mn1 115.1(2) . 2_655 ?
Mn1 O1 Dy1 103.0(3) 3_665 . ?
Mn1 O1 Dy1 103.0(3) . . ?
Mn1 O1 Dy1 103.0(3) 2_655 . ?
Mn1 O2 Mn2 116.3(2) . . ?
Mn1 O2 Mn2 119.2(2) . 2_655 ?
Mn2 O2 Mn2 110.9(2) . 2_655 ?
Mn1 O2 Mn3 104.3(2) . . ?
Mn2 O2 Mn3 100.9(2) . . ?
Mn2 O2 Mn3 102.13(19) 2_655 . ?
C1 O3 Mn1 120.7(5) . . ?
C1 O3 Mn3 134.9(5) . . ?
Mn1 O3 Mn3 102.6(2) . . ?
O3 C1 C2 122.7(7) . . ?
O3 C1 C6 116.7(8) . . ?
C2 C1 C6 120.5(7) . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 C7 122.5(8) . . ?
C1 C2 C7 117.9(7) . . ?
C2 C3 C4 121.4(9) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 118.8(8) . . ?
C5 C4 C9 121.1(8) . . ?
C3 C4 C9 120.1(9) . . ?
C4 C5 C6 122.7(8) . . ?
C4 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
C1 C6 C5 116.7(8) . . ?
C1 C6 C8 121.8(8) . . ?
C5 C6 C8 121.2(8) . . ?
O4 C7 C2 113.3(6) . . ?
O4 C7 H7A 108.9 . . ?
C2 C7 H7A 108.9 . . ?
O4 C7 H7B 108.9 . . ?
C2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 O4 Mn1 117.0(4) . . ?
C7 O4 Dy1 131.6(5) . . ?
Mn1 O4 Dy1 109.4(2) . . ?
O5 C8 C6 115.3(7) . . ?
O5 C8 H8A 108.4 . . ?
C6 C8 H8A 108.4 . . ?
O5 C8 H8B 108.4 . . ?
C6 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C8 O5 Mn3 119.3(4) . . ?
C8 O5 H5 120.4 . . ?
Mn3 O5 H5 120.4 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 O6 Mn2 118.3(4) . . ?
C10 O6 Mn3 132.6(5) . 3_665 ?
Mn2 O6 Mn3 102.8(2) . 3_665 ?
O6 C10 C15 120.6(8) . . ?
O6 C10 C11 119.7(9) . . ?
C15 C10 C11 119.7(9) . . ?
C12 C11 C10 119.3(9) . . ?
C12 C11 C16 122.0(8) . . ?
C10 C11 C16 118.6(9) . . ?
C13 C12 C11 122.4(10) . . ?
C13 C12 H12A 118.8 . . ?
C11 C12 H12A 118.8 . . ?
C12 C13 C14 117.9(10) . . ?
C12 C13 C18 122.8(10) . . ?
C14 C13 C18 119.0(10) . . ?
C13 C14 C15 120.0(9) . . ?
C13 C14 H14A 107.3 . . ?
C15 C14 H14A 107.3 . . ?
C13 C14 H14B 107.3 . . ?
C15 C14 H14B 107.3 . . ?
H14A C14 H14B 106.9 . . ?
C10 C15 C14 120.3(8) . . ?
C10 C15 C17 122.3(8) . . ?
C14 C15 C17 117.0(9) . . ?
O7 C16 C11 111.7(6) . . ?
O7 C16 H16A 109.3 . . ?
C11 C16 H16A 109.3 . . ?
O7 C16 H16B 109.3 . . ?
C11 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 O7 Mn2 117.1(4) . . ?
C16 O7 Mn3 135.5(4) . . ?
Mn2 O7 Mn3 106.9(2) . . ?
O8 C17 C15 113.7(7) . . ?
O8 C17 H17A 108.8 . . ?
C15 C17 H17A 108.8 . . ?
O8 C17 H17B 108.8 . . ?
C15 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 O8 Mn3 117.1(5) . 3_665 ?
C17 O8 H8 121.5 . . ?
Mn3 O8 H8 121.5 3_665 . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N12 N11 Mn2 127.7(5) . . ?
N12 N11 Mn2 127.7(5) . 3_665 ?
Mn2 N11 Mn2 86.5(7) . 3_665 ?
N12 N11 Mn2 127.7(5) . 2_655 ?
Mn2 N11 Mn2 86.5(7) . 2_655 ?
Mn2 N11 Mn2 86.5(7) 3_665 2_655 ?
N11 N12 N13 180.0 . . ?
Mn2 Cl2 Mn2 73.5(6) . 3_665 ?
Mn2 Cl2 Mn2 73.5(6) . 2_655 ?
Mn2 Cl2 Mn2 73.5(6) 3_665 2_655 ?
C19 O9 Mn3 135.2(6) . . ?
C19 O9 H9 112.4 . . ?
Mn3 O9 H9 112.4 . . ?
O9 C19 H19A 109.5 . . ?
O9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.345(5) 3_665 ?
Dy1 O4 2.345(5) 16_655 ?
Dy1 O4 2.345(5) 18_545 ?
Dy1 O4 2.345(5) . ?
Dy1 O4 2.345(5) 17 ?
Dy1 O4 2.346(5) 2_655 ?
Dy1 O1 2.440(9) 16_655 ?
Dy1 O1 2.440(9) . ?
Mn1 O4 1.848(6) . ?
Mn1 O2 1.888(5) . ?
Mn1 O3 1.901(5) . ?
Mn1 O1 1.929(2) . ?
Mn1 Cl1 2.665(2) 2_655 ?
Mn1 Cl1 2.742(2) . ?
Mn2 O7 1.854(4) . ?
Mn2 O6 1.889(5) . ?
Mn2 O2 1.918(5) . ?
Mn2 O2 1.940(4) 3_665 ?
Mn2 N11 2.318(15) . ?
Mn2 Cl2 2.656(19) . ?
Mn2 Cl1 2.682(2) . ?
Mn3 O7 2.191(5) . ?
Mn3 O5 2.193(5) . ?
Mn3 O8 2.202(6) 2_655 ?
Mn3 O9 2.214(5) . ?
Mn3 O2 2.293(4) . ?
Mn3 O6 2.318(5) 2_655 ?
Mn3 O3 2.325(5) . ?
Cl1 Mn1 2.665(2) 3_665 ?
O1 Mn1 1.929(2) 3_665 ?
O1 Mn1 1.929(2) 2_655 ?
O2 Mn2 1.940(4) 2_655 ?
O3 C1 1.366(8) . ?
C1 C2 1.391(10) . ?
C1 C6 1.406(10) . ?
C2 C3 1.371(10) . ?
C2 C7 1.488(10) . ?
C3 C4 1.388(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.347(11) . ?
C4 C9 1.533(11) . ?
C5 C6 1.419(11) . ?
C5 H5A 0.9500 . ?
C6 C8 1.465(11) . ?
C7 O4 1.456(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O5 1.421(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O5 H5 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O6 C10 1.348(9) . ?
O6 Mn3 2.318(5) 3_665 ?
C10 C15 1.370(11) . ?
C10 C11 1.418(10) . ?
C11 C12 1.392(12) . ?
C11 C16 1.477(11) . ?
C12 C13 1.382(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.415(12) . ?
C13 C18 1.544(13) . ?
C14 C15 1.426(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.504(11) . ?
C16 O7 1.442(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O8 1.426(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O8 Mn3 2.202(6) 3_665 ?
O8 H8 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N11 N12 1.16(2) . ?
N11 Mn2 2.318(15) 3_665 ?
N11 Mn2 2.318(15) 2_655 ?
N12 N13 1.183(16) . ?
Cl2 Mn2 2.656(19) 3_665 ?
Cl2 Mn2 2.656(19) 2_655 ?
O9 C19 1.369(11) . ?
O9 H9 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O11A C11C 1.43(3) . ?
O11A C11A 1.47(3) . ?
O11A C11B 1.49(8) . ?
O11B C11C 1.32(4) . ?
O11B C11B 1.44(3) . ?
O12A C12A 1.25(2) . ?
O12B C12B 1.37(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O11A 0.95 2.02 2.744(17) 131.2 .
O5 H5 O11B 0.95 1.90 2.77(3) 150.6 .
O8 H8 O12A 0.95 2.01 2.79(2) 139.1 .
O8 H8 O12B 0.95 2.00 2.71(2) 129.5 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 1.000 0.500 999.6 298.3
2 0.333 0.667 0.167 999.1 298.0
3 0.667 0.333 0.833 999.2 297.6
