#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034059.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_7034059
loop_
_publ_author_name
'Tziotzi, Thomais G.'
'Kalofolias, Dimitris A.'
'Tzimopoulos, Demetrios I.'
'Siczek, Milosz'
'Lis, Tadeusz'
'Inglis, Ross'
'Milios, Constantinos J.'
_publ_section_title
;
 A family of [Mn(III)6Ln(III)2] rod-like clusters.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6082
_journal_page_last               6088
_journal_paper_doi               10.1039/c5dt00300h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C90 H96 Dy2 Mn6 N12 O42, 6(C2 H3 N), 0.5(H2 O)'
_chemical_formula_sum            'C102 H115 Dy2 Mn6 N18 O42.5'
_chemical_formula_weight         2927.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.18(2)
_cell_angle_beta                 108.18(2)
_cell_angle_gamma                111.57(2)
_cell_formula_units_Z            1
_cell_length_a                   13.533(3)
_cell_length_b                   14.266(3)
_cell_length_c                   16.867(4)
_cell_measurement_reflns_used    11968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.8
_cell_volume                     2843.2(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Xcalibur with Ruby CCD'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30039
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.689
_diffrn_reflns_theta_min         2.794
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       block
_exptl_crystal_F_000             1475
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.256
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         15646
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0489P)²+0.4518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12214
_reflns_number_total             15646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00300h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7034059--7034060.cif.'
_cod_original_cell_volume        2843.2(12)
_cod_original_formula_sum        'C102 H115 Dy2 Mn6 N18 O42.50'
_cod_database_code               7034059
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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   0.750
_shelx_estimated_absorpt_t_max   0.905
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy Dy 0.67460(2) 0.64012(2) 0.66281(2) 0.01929(5) Uani 1 1 d . . . . .
Mn1 Mn 0.49657(5) 0.46023(4) 0.74814(3) 0.01946(12) Uani 1 1 d . . . . .
Mn2 Mn 0.67232(5) 0.39897(4) 0.68257(3) 0.01987(12) Uani 1 1 d . . . . .
Mn3 Mn 0.42468(4) 0.42085(4) 0.55194(3) 0.01726(11) Uani 1 1 d . . . . .
O1 O 0.5582(2) 0.45255(19) 0.64911(14) 0.0196(5) Uani 1 1 d . . . . .
O2 O 0.5127(2) 0.59061(18) 0.53627(14) 0.0194(5) Uani 1 1 d . . . . .
H2 H 0.4729 0.6269 0.5292 0.023 Uiso 1 1 calc R U . . .
O1A O 0.4115(2) 0.3245(2) 0.75318(16) 0.0244(6) Uani 1 1 d . . . . .
C1A C 0.3171(3) 0.3431(3) 0.8492(2) 0.0221(8) Uani 1 1 d . . . . .
C2A C 0.3433(3) 0.2859(3) 0.7958(2) 0.0223(8) Uani 1 1 d . . . . .
C3A C 0.2921(4) 0.1771(3) 0.7858(3) 0.0301(9) Uani 1 1 d . . . . .
H3A H 0.3068 0.1377 0.7483 0.036 Uiso 1 1 calc R U . . .
C4A C 0.2234(4) 0.1291(3) 0.8284(3) 0.0313(9) Uani 1 1 d . . . . .
H4A H 0.1921 0.0566 0.8209 0.038 Uiso 1 1 calc R U . . .
C5A C 0.1281(3) 0.1325(3) 0.9302(3) 0.0313(9) Uani 1 1 d . . . . .
H5A H 0.0990 0.0601 0.9237 0.038 Uiso 1 1 calc R U . . .
C6A C 0.1025(4) 0.1855(3) 0.9845(3) 0.0324(9) Uani 1 1 d . . . . .
H6A H 0.0565 0.1500 1.0156 0.039 Uiso 1 1 calc R U . . .
C7A C 0.1446(3) 0.2914(3) 0.9935(2) 0.0299(9) Uani 1 1 d . . . . .
H7A H 0.1263 0.3278 1.0307 0.036 Uiso 1 1 calc R U . . .
C8A C 0.2122(3) 0.3444(3) 0.9495(2) 0.0274(8) Uani 1 1 d . . . . .
H8A H 0.2390 0.4167 0.9562 0.033 Uiso 1 1 calc R U . . .
C9A C 0.2425(3) 0.2920(3) 0.8942(2) 0.0233(8) Uani 1 1 d . . . . .
C10A C 0.1964(3) 0.1839(3) 0.8844(2) 0.0259(8) Uani 1 1 d . . . . .
C11A C 0.3651(3) 0.4520(3) 0.8600(2) 0.0226(8) Uani 1 1 d . . . . .
H11A H 0.3433 0.4866 0.8958 0.027 Uiso 1 1 calc R U . . .
N1A N 0.4354(3) 0.5083(2) 0.82577(18) 0.0207(6) Uani 1 1 d . . . . .
C12A C 0.4715(3) 0.6211(3) 0.8376(2) 0.0222(7) Uani 1 1 d . . . . .
C13A C 0.4830(3) 0.6676(3) 0.9240(2) 0.0270(8) Uani 1 1 d D . . . .
H13B H 0.5423 0.6549 0.9677 0.041 Uiso 1 1 d R U . A .
H13C H 0.5039 0.7415 0.9257 0.041 Uiso 1 1 d R U . . .
H13L H 0.4111 0.6366 0.9344 0.041 Uiso 0.881(6) 1 d R U P . .
O13A O 0.3739(17) 0.660(2) 0.9225(18) 0.050 Uiso 0.119(6) 1 d D U P A 1
H13A H 0.3583 0.6280 0.9616 0.075 Uiso 0.119(6) 1 d R U P A 1
C14A C 0.5871(3) 0.6612(3) 0.8268(2) 0.0229(8) Uani 1 1 d . . . . .
H14A H 0.6082 0.7331 0.8171 0.027 Uiso 1 1 calc R U . . .
H14B H 0.6453 0.6584 0.8786 0.027 Uiso 1 1 calc R U . . .
O14A O 0.5813(2) 0.59993(19) 0.75673(15) 0.0220(5) Uani 1 1 d . . . . .
C15A C 0.3854(3) 0.6460(3) 0.7652(2) 0.0263(8) Uani 1 1 d D . . . .
H15A H 0.4084 0.7210 0.7697 0.039 Uiso 1 1 d R U . . .
H15I H 0.3863 0.6210 0.7103 0.039 Uiso 1 1 d R U . . .
H15J H 0.3110 0.6179 0.7726 0.039 Uiso 0.119(6) 1 d R U P . .
O15A O 0.2741(3) 0.5985(2) 0.7671(2) 0.0325(9) Uani 0.881(6) 1 d D . P . .
H15D H 0.2590 0.6382 0.7973 0.049 Uiso 0.881(6) 1 d R U P . .
O1B O 0.5720(2) 0.2651(2) 0.68148(16) 0.0244(6) Uani 1 1 d . . . . .
C1B C 0.6993(3) 0.1938(3) 0.7636(2) 0.0268(8) Uani 1 1 d . . . . .
C2B C 0.5911(3) 0.1902(3) 0.7194(2) 0.0236(8) Uani 1 1 d . . . . .
C3B C 0.4950(3) 0.1009(3) 0.7102(2) 0.0277(8) Uani 1 1 d . . . . .
H3B H 0.4222 0.0978 0.6777 0.033 Uiso 1 1 calc R U . . .
C4B C 0.5042(4) 0.0192(3) 0.7467(3) 0.0325(9) Uani 1 1 d . . . . .
H4B H 0.4379 -0.0398 0.7398 0.039 Uiso 1 1 calc R U . . .
C5B C 0.6193(4) -0.0634(3) 0.8364(3) 0.0507(14) Uani 1 1 d . . . . .
H5B H 0.5522 -0.1185 0.8348 0.061 Uiso 1 1 calc R U . . .
C6B C 0.7227(5) -0.0660(4) 0.8787(3) 0.0568(16) Uani 1 1 d . . . . .
H6B H 0.7275 -0.1218 0.9071 0.068 Uiso 1 1 calc R U . . .
C7B C 0.8205(4) 0.0143(4) 0.8795(3) 0.0512(14) Uani 1 1 d . . . . .
H7B H 0.8919 0.0108 0.9059 0.061 Uiso 1 1 calc R U . . .
C8B C 0.8158(4) 0.0985(4) 0.8428(3) 0.0442(12) Uani 1 1 d . . . . .
H8B H 0.8841 0.1530 0.8457 0.053 Uiso 1 1 calc R U . . .
C9B C 0.7105(4) 0.1055(3) 0.8005(2) 0.0310(9) Uani 1 1 d . . . . .
C10B C 0.6114(4) 0.0206(3) 0.7949(3) 0.0328(10) Uani 1 1 d . . . . .
C11B C 0.7989(3) 0.2837(3) 0.7750(2) 0.0273(8) Uani 1 1 d . . . . .
H11B H 0.8691 0.2810 0.8069 0.033 Uiso 1 1 calc R U . . .
N1B N 0.8035(3) 0.3684(2) 0.74635(19) 0.0237(7) Uani 1 1 d . . . . .
C12B C 0.9132(3) 0.4588(3) 0.7647(2) 0.0264(8) Uani 1 1 d . . . . .
C13B C 1.0049(4) 0.4618(3) 0.8465(3) 0.0394(11) Uani 1 1 d D . . . .
H13E H 1.0761 0.5192 0.8522 0.059 Uiso 1 1 d R U . B .
H13F H 1.0162 0.3977 0.8457 0.059 Uiso 1 1 d R U . . .
H13G H 0.9812 0.4708 0.8946 0.059 Uiso 0.812(6) 1 d R U P . .
O13B O 0.9651(16) 0.4521(13) 0.9188(10) 0.050 Uiso 0.188(6) 1 d D U P B 2
H13H H 0.8964 0.4427 0.9033 0.075 Uiso 0.188(6) 1 d R U P B 2
C14B C 0.8828(3) 0.5508(3) 0.7697(2) 0.0297(9) Uani 1 1 d . . . . .
H14C H 0.8736 0.5613 0.8247 0.036 Uiso 1 1 calc R U . . .
H14D H 0.9446 0.6126 0.7654 0.036 Uiso 1 1 calc R U . . .
O14B O 0.7792(2) 0.53486(19) 0.70200(15) 0.0222(5) Uani 1 1 d . . . . .
C15B C 0.9499(4) 0.4514(3) 0.6880(3) 0.0356(10) Uani 1 1 d D . . . .
H15E H 0.9674 0.3900 0.6853 0.053 Uiso 1 1 d R U . . .
H15F H 0.8847 0.4425 0.6365 0.053 Uiso 1 1 d R U . . .
H15G H 1.0189 0.5127 0.6951 0.053 Uiso 0.188(6) 1 d R U P . .
O15B O 1.0422(3) 0.5361(3) 0.6861(2) 0.0362(10) Uani 0.812(6) 1 d D . P . .
H15B H 1.1144 0.5583 0.7107 0.054 Uiso 0.812(6) 1 d R U P . .
O1C O 0.6647(2) 0.3518(2) 0.55231(15) 0.0233(5) Uani 1 1 d . . . . .
C1C C 0.7458(3) 0.3007(3) 0.4612(2) 0.0228(8) Uani 1 1 d . . . . .
C2C C 0.6875(3) 0.2813(3) 0.5192(2) 0.0238(8) Uani 1 1 d . . . . .
C3C C 0.6530(3) 0.1806(3) 0.5421(2) 0.0278(8) Uani 1 1 d . . . . .
H3C H 0.6090 0.1643 0.5780 0.033 Uiso 1 1 calc R U . . .
C4C C 0.6819(4) 0.1089(3) 0.5135(3) 0.0317(9) Uani 1 1 d . . . . .
H4C H 0.6616 0.0446 0.5327 0.038 Uiso 1 1 calc R U . . .
C5C C 0.7735(4) 0.0507(3) 0.4273(3) 0.0370(10) Uani 1 1 d . . . . .
H5C H 0.7576 -0.0118 0.4494 0.044 Uiso 1 1 calc R U . . .
C6C C 0.8257(4) 0.0660(4) 0.3696(3) 0.0426(11) Uani 1 1 d . . . . .
H6C H 0.8479 0.0152 0.3527 0.051 Uiso 1 1 calc R U . . .
C7C C 0.8473(4) 0.1562(3) 0.3344(3) 0.0393(11) Uani 1 1 d . . . . .
H7C H 0.8816 0.1657 0.2922 0.047 Uiso 1 1 calc R U . . .
C8C C 0.8185(4) 0.2316(3) 0.3615(3) 0.0332(9) Uani 1 1 d . . . . .
H8C H 0.8322 0.2922 0.3366 0.040 Uiso 1 1 calc R U . . .
C9C C 0.7693(3) 0.2209(3) 0.4248(2) 0.0261(8) Uani 1 1 d . . . . .
C10C C 0.7417(4) 0.1263(3) 0.4559(2) 0.0296(9) Uani 1 1 d . . . . .
C11C C 0.7904(3) 0.4016(3) 0.4426(2) 0.0238(8) Uani 1 1 d . . . . .
H11C H 0.8286 0.4129 0.4029 0.029 Uiso 1 1 calc R U . . .
N1C N 0.7814(3) 0.4790(2) 0.47738(18) 0.0220(6) Uani 1 1 d . . . . .
C12C C 0.8268(3) 0.5857(3) 0.4630(2) 0.0220(7) Uani 1 1 d . . . . .
C13C C 0.9486(3) 0.6213(3) 0.4665(2) 0.0273(8) Uani 1 1 d . . . . .
H13I H 0.9751 0.6924 0.4566 0.041 Uiso 1 1 calc R U . . .
H13J H 0.9961 0.6163 0.5222 0.041 Uiso 1 1 calc R U . . .
H13K H 0.9534 0.5783 0.4229 0.041 Uiso 1 1 calc R U . . .
C14C C 0.7512(3) 0.5960(3) 0.3776(2) 0.0216(7) Uani 1 1 d . . . . .
H14E H 0.7715 0.6691 0.3725 0.026 Uiso 1 1 calc R U . . .
H14F H 0.7646 0.5636 0.3317 0.026 Uiso 1 1 calc R U . . .
O14C O 0.6350(2) 0.54964(19) 0.36834(14) 0.0202(5) Uani 1 1 d . . . . .
C15C C 0.8205(3) 0.6471(3) 0.5350(2) 0.0222(7) Uani 1 1 d . . . . .
H15K H 0.8758 0.6450 0.5889 0.027 Uiso 1 1 calc R U . . .
H1HL H 0.8416 0.7192 0.5260 0.027 Uiso 1 1 calc R U . . .
O15C O 0.7107(2) 0.60954(19) 0.54153(15) 0.0199(5) Uani 1 1 d . . . . .
H15C H 0.7043 0.5491 0.5454 0.030 Uiso 1 1 calc R U . . .
O1W O 0.3673(2) 0.25477(19) 0.56578(16) 0.0252(6) Uani 1 1 d . . . . .
H1W1 H 0.4229 0.2478 0.6038 0.038 Uiso 1 1 d R U . . .
H2W1 H 0.3578 0.2257 0.5172 0.038 Uiso 1 1 d R U . . .
O11 O 0.8808(2) 0.7585(2) 0.70082(16) 0.0269(6) Uani 1 1 d . . . . .
O21 O 0.8010(2) 0.7536(2) 0.79397(16) 0.0306(6) Uani 1 1 d . . . . .
N1 N 0.8892(3) 0.7932(2) 0.7732(2) 0.0266(7) Uani 1 1 d . . . . .
O31 O 0.9767(3) 0.8600(2) 0.82042(18) 0.0368(7) Uani 1 1 d . . . . .
O12 O 0.6970(2) 0.8051(2) 0.60595(16) 0.0281(6) Uani 1 1 d . . . . .
O22 O 0.5750(3) 0.7590(2) 0.67022(17) 0.0307(6) Uani 1 1 d . . . . .
N2 N 0.6229(3) 0.8233(3) 0.6295(2) 0.0285(7) Uani 1 1 d . . . . .
O32 O 0.5999(3) 0.8967(2) 0.6111(2) 0.0438(8) Uani 1 1 d . . . . .
O13 O 0.6554(2) 0.4440(2) 0.81639(16) 0.0272(6) Uani 1 1 d . . . . .
N3 N 0.6742(3) 0.4163(3) 0.8908(2) 0.0311(8) Uani 1 1 d . . . . .
O23 O 0.6109(3) 0.4164(3) 0.92871(18) 0.0424(8) Uani 1 1 d . . . . .
O33 O 0.7563(4) 0.3948(4) 0.9199(2) 0.0780(15) Uani 1 1 d . . . . .
N4 N -0.0016(5) 0.2257(4) 0.7054(4) 0.0819(19) Uani 1 1 d . . . . .
C1 C -0.0387(5) 0.1394(5) 0.6926(4) 0.0594(16) Uani 1 1 d . . . . .
C2 C -0.0860(6) 0.0291(4) 0.6771(4) 0.084(2) Uani 1 1 d . . . . .
H2A H -0.1653 0.0032 0.6736 0.126 Uiso 1 1 calc R U . . .
H2B H -0.0432 0.0036 0.7234 0.126 Uiso 1 1 calc R U . . .
H2C H -0.0815 0.0057 0.6238 0.126 Uiso 1 1 calc R U . . .
N5 N 0.2184(5) 0.7191(4) 0.8603(3) 0.0754(16) Uani 1 1 d . . . . .
C3 C 0.1922(5) 0.7523(5) 0.9077(4) 0.0604(15) Uani 1 1 d . . . . .
C4 C 0.1605(7) 0.7973(7) 0.9694(4) 0.104(3) Uani 1 1 d . . . . .
H4D H 0.1781 0.7689 1.0219 0.156 Uiso 1 1 calc R U . . .
H4E H 0.0792 0.7818 0.9469 0.156 Uiso 1 1 calc R U . . .
H4F H 0.2029 0.8714 0.9807 0.156 Uiso 1 1 calc R U . . .
N6 N 0.3634(7) -0.0217(6) 0.9156(6) 0.160(4) Uani 1 1 d . . . . .
C5 C 0.4361(7) 0.0549(7) 0.9247(5) 0.085(2) Uani 1 1 d . . . . .
C6 C 0.5297(6) 0.1519(5) 0.9351(4) 0.0710(19) Uani 1 1 d . . . . .
H6D H 0.5750 0.1446 0.9019 0.106 Uiso 1 1 calc R U . . .
H6E H 0.5771 0.1728 0.9949 0.106 Uiso 1 1 calc R U . . .
H6F H 0.5000 0.2036 0.9156 0.106 Uiso 1 1 calc R U . . .
O2W O 0.9409(19) 0.911(2) 0.4801(19) 0.165(14) Uani 0.25 1 d . . P . .
H1W2 H 0.9698 0.9720 0.4736 0.248 Uiso 0.25 1 d R U P . .
H2W2 H 0.8825 0.8744 0.4385 0.248 Uiso 0.25 1 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O14A Dy O15C 154.68(9) . .
O14A Dy O14B 96.96(9) . .
O15C Dy O14B 77.09(8) . .
O14A Dy O2 98.00(9) . .
O15C Dy O2 65.98(9) . .
O14B Dy O2 121.07(9) . .
O14A Dy O21 73.97(10) . .
O15C Dy O21 129.41(10) . .
O14B Dy O21 87.30(9) . .
O2 Dy O21 151.50(9) . .
O14A Dy O12 118.32(9) . .
O15C Dy O12 78.69(9) . .
O14B Dy O12 138.54(9) . .
O2 Dy O12 77.22(9) . .
O21 Dy O12 82.71(9) . .
O14A Dy O1 65.74(9) . .
O15C Dy O1 89.88(9) . .
O14B Dy O1 64.27(8) . .
O2 Dy O1 71.21(8) . .
O21 Dy O1 125.79(9) . .
O12 Dy O1 148.39(8) . .
O14A Dy O11 124.61(9) . .
O15C Dy O11 78.00(9) . .
O14B Dy O11 74.34(9) . .
O2 Dy O11 133.91(8) . .
O21 Dy O11 51.43(9) . .
O12 Dy O11 68.01(9) . .
O1 Dy O11 138.51(8) . .
O14A Dy O22 68.85(9) . .
O15C Dy O22 120.40(8) . .
O14B Dy O22 162.14(8) . .
O2 Dy O22 73.14(9) . .
O21 Dy O22 78.51(9) . .
O12 Dy O22 50.68(9) . .
O1 Dy O22 115.94(9) . .
O11 Dy O22 104.22(9) . .
O14A Dy N1 99.51(10) . .
O15C Dy N1 103.65(10) . .
O14B Dy N1 80.60(9) . .
O2 Dy N1 150.03(9) . .
O21 Dy N1 25.79(9) . .
O12 Dy N1 73.09(9) . .
O1 Dy N1 138.51(8) . .
O11 Dy N1 25.66(9) . .
O22 Dy N1 90.85(9) . .
O14A Dy Mn3 130.09(7) . 2_666
O15C Dy Mn3 32.05(6) . 2_666
O14B Dy Mn3 100.61(6) . 2_666
O2 Dy Mn3 34.02(6) . 2_666
O21 Dy Mn3 152.48(7) . 2_666
O12 Dy Mn3 73.89(7) . 2_666
O1 Dy Mn3 80.80(6) . 2_666
O11 Dy Mn3 105.10(6) . 2_666
O22 Dy Mn3 96.95(6) . 2_666
N1 Dy Mn3 129.21(7) . 2_666
O14A Dy Mn2 81.23(6) . .
O15C Dy Mn2 81.33(6) . .
O14B Dy Mn2 31.58(6) . .
O2 Dy Mn2 96.47(6) . .
O21 Dy Mn2 108.87(7) . .
O12 Dy Mn2 159.91(6) . .
O1 Dy Mn2 32.71(5) . .
O11 Dy Mn2 105.82(6) . .
O22 Dy Mn2 146.08(7) . .
N1 Dy Mn2 110.08(6) . .
Mn3 Dy Mn2 90.14(3) 2_666 .
O1A Mn1 O14A 172.73(11) . .
O1A Mn1 N1A 90.28(12) . .
O14A Mn1 N1A 83.24(12) . .
O1A Mn1 O1 105.17(11) . .
O14A Mn1 O1 81.83(11) . .
N1A Mn1 O1 160.98(11) . .
O1A Mn1 O14C 88.69(11) . 2_666
O14A Mn1 O14C 95.36(10) . 2_666
N1A Mn1 O14C 97.19(11) . 2_666
O1 Mn1 O14C 72.63(9) . 2_666
O1A Mn1 O13 91.33(11) . .
O14A Mn1 O13 88.08(11) . .
N1A Mn1 O13 112.04(11) . .
O1 Mn1 O13 79.19(9) . .
O14C Mn1 O13 150.77(10) 2_666 .
O1A Mn1 Mn3 92.92(8) . .
O14A Mn1 Mn3 93.92(8) . .
N1A Mn1 Mn3 133.24(8) . .
O1 Mn1 Mn3 37.02(7) . .
O14C Mn1 Mn3 36.37(7) 2_666 .
O13 Mn1 Mn3 114.50(7) . .
O1A Mn1 Dy 150.57(8) . .
O14A Mn1 Dy 36.34(8) . .
N1A Mn1 Dy 118.91(9) . .
O1 Mn1 Dy 45.50(7) . .
O14C Mn1 Dy 84.25(7) 2_666 .
O13 Mn1 Dy 81.49(8) . .
Mn3 Mn1 Dy 65.04(3) . .
O1B Mn2 O14B 171.15(11) . .
O1B Mn2 O1 95.17(11) . .
O14B Mn2 O1 87.01(11) . .
O1B Mn2 N1B 90.93(12) . .
O14B Mn2 N1B 84.88(12) . .
O1 Mn2 N1B 164.28(12) . .
O1B Mn2 O1C 89.48(11) . .
O14B Mn2 O1C 98.79(11) . .
O1 Mn2 O1C 96.96(10) . .
N1B Mn2 O1C 97.57(11) . .
O1B Mn2 O13 86.94(11) . .
O14B Mn2 O13 85.17(11) . .
O1 Mn2 O13 77.29(9) . .
N1B Mn2 O13 88.61(11) . .
O1C Mn2 O13 172.91(9) . .
O1B Mn2 Dy 140.32(8) . .
O14B Mn2 Dy 41.46(7) . .
O1 Mn2 Dy 45.58(8) . .
N1B Mn2 Dy 125.42(10) . .
O1C Mn2 Dy 99.55(7) . .
O13 Mn2 Dy 79.49(6) . .
O14C Mn3 O15C 94.32(11) 2_666 2_666
O14C Mn3 O1 83.35(11) 2_666 .
O15C Mn3 O1 177.66(11) 2_666 .
O14C Mn3 O2 171.55(10) 2_666 2_666
O15C Mn3 O2 83.28(10) 2_666 2_666
O1 Mn3 O2 99.03(10) . 2_666
O14C Mn3 O1W 92.61(11) 2_666 .
O15C Mn3 O1W 89.49(10) 2_666 .
O1 Mn3 O1W 90.60(10) . .
O2 Mn3 O1W 95.47(10) 2_666 .
O14C Mn3 O2 95.15(10) 2_666 .
O15C Mn3 O2 96.26(10) 2_666 .
O1 Mn3 O2 84.00(10) . .
O2 Mn3 O2 77.12(11) 2_666 .
O1W Mn3 O2 169.96(9) . .
O14C Mn3 Mn1 42.93(7) 2_666 .
O15C Mn3 Mn1 136.35(8) 2_666 .
O1 Mn3 Mn1 41.35(8) . .
O2 Mn3 Mn1 140.33(7) 2_666 .
O1W Mn3 Mn1 85.23(7) . .
O2 Mn3 Mn1 96.14(7) . .
O14C Mn3 Dy 134.39(7) 2_666 2_666
O15C Mn3 Dy 40.23(8) 2_666 2_666
O1 Mn3 Dy 142.10(8) . 2_666
O2 Mn3 Dy 43.16(7) 2_666 2_666
O1W Mn3 Dy 90.84(7) . 2_666
O2 Mn3 Dy 88.28(6) . 2_666
Mn1 Mn3 Dy 174.95(2) . 2_666
O14C Mn3 Dy 86.13(8) 2_666 .
O15C Mn3 Dy 137.47(8) 2_666 .
O1 Mn3 Dy 42.56(8) . .
O2 Mn3 Dy 90.17(8) 2_666 .
O1W Mn3 Dy 133.02(7) . .
O2 Mn3 Dy 41.61(6) . .
Mn1 Mn3 Dy 62.61(3) . .
Dy Mn3 Dy 122.43(3) 2_666 .
Mn2 O1 Mn3 133.90(14) . .
Mn2 O1 Mn1 109.81(11) . .
Mn3 O1 Mn1 101.63(11) . .
Mn2 O1 Dy 101.70(11) . .
Mn3 O1 Dy 106.46(10) . .
Mn1 O1 Dy 97.94(10) . .
Mn3 O2 Mn3 102.88(11) 2_666 .
Mn3 O2 Dy 102.82(10) 2_666 .
Mn3 O2 Dy 98.03(9) . .
Mn3 O2 H2 116.8 2_666 .
Mn3 O2 H2 116.8 . .
Dy O2 H2 116.8 . .
C2A O1A Mn1 130.9(2) . .
C2A C1A C11A 120.3(4) . .
C2A C1A C9A 120.2(3) . .
C11A C1A C9A 119.6(3) . .
O1A C2A C1A 125.2(4) . .
O1A C2A C3A 116.3(3) . .
C1A C2A C3A 118.5(4) . .
C4A C3A C2A 121.5(4) . .
C4A C3A H3A 119.2 . .
C2A C3A H3A 119.2 . .
C3A C4A C10A 121.9(4) . .
C3A C4A H4A 119.1 . .
C10A C4A H4A 119.1 . .
C6A C5A C10A 120.9(4) . .
C6A C5A H5A 119.6 . .
C10A C5A H5A 119.6 . .
C5A C6A C7A 119.4(4) . .
C5A C6A H6A 120.3 . .
C7A C6A H6A 120.3 . .
C8A C7A C6A 121.3(4) . .
C8A C7A H7A 119.3 . .
C6A C7A H7A 119.3 . .
C7A C8A C9A 120.7(4) . .
C7A C8A H8A 119.7 . .
C9A C8A H8A 119.7 . .
C10A C9A C8A 117.0(4) . .
C10A C9A C1A 119.4(3) . .
C8A C9A C1A 123.5(4) . .
C5A C10A C9A 120.6(4) . .
C5A C10A C4A 120.9(4) . .
C9A C10A C4A 118.5(4) . .
N1A C11A C1A 126.6(3) . .
N1A C11A H11A 116.7 . .
C1A C11A H11A 116.7 . .
C11A N1A C12A 120.6(3) . .
C11A N1A Mn1 126.8(3) . .
C12A N1A Mn1 112.5(2) . .
N1A C12A C14A 104.2(3) . .
N1A C12A C13A 114.4(3) . .
C14A C12A C13A 109.4(3) . .
N1A C12A C15A 107.2(3) . .
C14A C12A C15A 110.0(3) . .
C13A C12A C15A 111.4(3) . .
O13A C13A C12A 108.8(12) . .
O13A C13A H13B 129.9 . .
C12A C13A H13B 108.9 . .
O13A C13A H13C 87.5 . .
C12A C13A H13C 109.2 . .
H13B C13A H13C 109.5 . .
C12A C13A H13L 110.2 . .
H13B C13A H13L 109.3 . .
H13C C13A H13L 109.6 . .
C13A O13A H13A 109.2 . .
H13L O13A H13A 75.1 . .
O14A C14A C12A 108.6(3) . .
O14A C14A H14A 110.0 . .
C12A C14A H14A 110.0 . .
O14A C14A H14B 110.0 . .
C12A C14A H14B 110.0 . .
H14A C14A H14B 108.3 . .
C14A O14A Mn1 114.4(2) . .
C14A O14A Dy 130.7(2) . .
Mn1 O14A Dy 114.47(12) . .
O15A C15A C12A 111.4(3) . .
O15A C15A H15A 110.3 . .
C12A C15A H15A 109.6 . .
O15A C15A H15I 108.6 . .
C12A C15A H15I 109.0 . .
H15A C15A H15I 107.8 . .
C12A C15A H15J 108.7 . .
H15A C15A H15J 106.7 . .
H15I C15A H15J 115.0 . .
C15A O15A H15D 111.3 . .
H15J O15A H15D 98.5 . .
C2B O1B Mn2 130.6(2) . .
C2B C1B C11B 121.4(3) . .
C2B C1B C9B 119.3(4) . .
C11B C1B C9B 119.4(3) . .
O1B C2B C1B 123.9(4) . .
O1B C2B C3B 116.2(3) . .
C1B C2B C3B 119.8(3) . .
C4B C3B C2B 121.4(4) . .
C4B C3B H3B 119.3 . .
C2B C3B H3B 119.3 . .
C3B C4B C10B 120.9(4) . .
C3B C4B H4B 119.6 . .
C10B C4B H4B 119.6 . .
C6B C5B C10B 120.8(5) . .
C6B C5B H5B 119.6 . .
C10B C5B H5B 119.6 . .
C5B C6B C7B 119.2(4) . .
C5B C6B H6B 120.4 . .
C7B C6B H6B 120.4 . .
C8B C7B C6B 121.4(5) . .
C8B C7B H7B 119.3 . .
C6B C7B H7B 119.3 . .
C7B C8B C9B 121.1(5) . .
C7B C8B H8B 119.4 . .
C9B C8B H8B 119.4 . .
C10B C9B C8B 117.1(4) . .
C10B C9B C1B 118.8(4) . .
C8B C9B C1B 124.1(4) . .
C9B C10B C4B 119.6(4) . .
C9B C10B C5B 120.2(4) . .
C4B C10B C5B 120.2(4) . .
N1B C11B C1B 127.0(4) . .
N1B C11B H11B 116.5 . .
C1B C11B H11B 116.5 . .
C11B N1B C12B 122.1(3) . .
C11B N1B Mn2 125.8(3) . .
C12B N1B Mn2 111.9(2) . .
N1B C12B C14B 104.6(3) . .
N1B C12B C13B 113.6(3) . .
C14B C12B C13B 110.7(3) . .
N1B C12B C15B 105.3(3) . .
C14B C12B C15B 111.3(3) . .
C13B C12B C15B 111.1(4) . .
O13B C13B C12B 112.1(8) . .
O13B C13B H13E 117.9 . .
C12B C13B H13E 109.3 . .
O13B C13B H13F 97.4 . .
C12B C13B H13F 109.8 . .
H13E C13B H13F 109.6 . .
C12B C13B H13G 109.2 . .
H13E C13B H13G 109.6 . .
H13F C13B H13G 109.3 . .
C13B O13B H13H 110.8 . .
H13G O13B H13H 106.3 . .
O14B C14B C12B 109.9(3) . .
O14B C14B H14C 109.7 . .
C12B C14B H14C 109.7 . .
O14B C14B H14D 109.7 . .
C12B C14B H14D 109.7 . .
H14C C14B H14D 108.2 . .
C14B O14B Mn2 111.9(2) . .
C14B O14B Dy 131.7(2) . .
Mn2 O14B Dy 106.96(11) . .
O15B C15B C12B 114.9(4) . .
O15B C15B H15E 108.7 . .
C12B C15B H15E 109.7 . .
O15B C15B H15F 108.0 . .
C12B C15B H15F 107.6 . .
H15E C15B H15F 107.6 . .
C12B C15B H15G 108.2 . .
H15E C15B H15G 108.9 . .
H15F C15B H15G 114.8 . .
C15B O15B H15B 135.1 . .
H15G O15B H15B 121.9 . .
C2C O1C Mn2 134.0(2) . .
C2C C1C C11C 119.7(3) . .
C2C C1C C9C 121.0(3) . .
C11C C1C C9C 119.1(3) . .
O1C C2C C1C 122.1(3) . .
O1C C2C C3C 120.0(4) . .
C1C C2C C3C 117.9(3) . .
C4C C3C C2C 121.2(4) . .
C4C C3C H3C 119.4 . .
C2C C3C H3C 119.4 . .
C3C C4C C10C 122.2(4) . .
C3C C4C H4C 118.9 . .
C10C C4C H4C 118.9 . .
C6C C5C C10C 121.3(4) . .
C6C C5C H5C 119.3 . .
C10C C5C H5C 119.3 . .
C5C C6C C7C 120.5(4) . .
C5C C6C H6C 119.8 . .
C7C C6C H6C 119.8 . .
C8C C7C C6C 119.5(4) . .
C8C C7C H7C 120.2 . .
C6C C7C H7C 120.2 . .
C7C C8C C9C 121.8(4) . .
C7C C8C H8C 119.1 . .
C9C C8C H8C 119.1 . .
C8C C9C C10C 117.6(4) . .
C8C C9C C1C 124.5(4) . .
C10C C9C C1C 117.9(4) . .
C9C C10C C4C 119.3(4) . .
C9C C10C C5C 119.0(4) . .
C4C C10C C5C 121.7(4) . .
N1C C11C C1C 123.3(4) . .
N1C C11C H11C 118.3 . .
C1C C11C H11C 118.3 . .
C11C N1C C12C 126.7(3) . .
N1C C12C C13C 112.4(3) . .
N1C C12C C15C 104.5(3) . .
C13C C12C C15C 109.6(3) . .
N1C C12C C14C 108.8(3) . .
C13C C12C C14C 110.7(3) . .
C15C C12C C14C 110.7(3) . .
C12C C13C H13I 109.5 . .
C12C C13C H13J 109.5 . .
H13I C13C H13J 109.5 . .
C12C C13C H13K 109.5 . .
H13I C13C H13K 109.5 . .
H13J C13C H13K 109.5 . .
O14C C14C C12C 111.5(3) . .
O14C C14C H14E 109.3 . .
C12C C14C H14E 109.3 . .
O14C C14C H14F 109.3 . .
C12C C14C H14F 109.3 . .
H14E C14C H14F 108.0 . .
C14C O14C Mn3 123.4(2) . 2_666
C14C O14C Mn1 121.6(2) . 2_666
Mn3 O14C Mn1 100.70(11) 2_666 2_666
O15C C15C C12C 112.5(3) . .
O15C C15C H15K 109.1 . .
C12C C15C H15K 109.1 . .
O15C C15C H1HL 109.1 . .
C12C C15C H1HL 109.1 . .
H15K C15C H1HL 107.8 . .
C15C O15C Mn3 123.7(2) . 2_666
C15C O15C Dy 124.1(2) . .
Mn3 O15C Dy 107.73(11) 2_666 .
C15C O15C H15C 97.1 . .
Mn3 O15C H15C 97.1 2_666 .
Dy O15C H15C 97.1 . .
Mn3 O1W H1W1 106.8 . .
Mn3 O1W H2W1 102.9 . .
H1W1 O1W H2W1 109.7 . .
N1 O11 Dy 94.0(2) . .
N1 O21 Dy 98.6(2) . .
O31 N1 O11 121.7(4) . .
O31 N1 O21 122.4(3) . .
O11 N1 O21 115.9(3) . .
O31 N1 Dy 177.0(3) . .
O11 N1 Dy 60.37(19) . .
O21 N1 Dy 55.62(17) . .
N2 O12 Dy 97.3(2) . .
N2 O22 Dy 96.3(2) . .
O32 N2 O22 123.3(4) . .
O32 N2 O12 121.0(3) . .
O22 N2 O12 115.7(3) . .
N3 O13 Mn1 121.7(2) . .
N3 O13 Mn2 137.6(2) . .
Mn1 O13 Mn2 90.07(9) . .
O33 N3 O23 123.5(3) . .
O33 N3 O13 118.3(4) . .
O23 N3 O13 118.2(3) . .
N4 C1 C2 179.4(8) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N5 C3 C4 178.7(8) . .
C3 C4 H4D 109.5 . .
C3 C4 H4E 109.5 . .
H4D C4 H4E 109.5 . .
C3 C4 H4F 109.5 . .
H4D C4 H4F 109.5 . .
H4E C4 H4F 109.5 . .
N6 C5 C6 178.9(12) . .
C5 C6 H6D 109.5 . .
C5 C6 H6E 109.5 . .
H6D C6 H6E 109.5 . .
C5 C6 H6F 109.5 . .
H6D C6 H6F 109.5 . .
H6E C6 H6F 109.5 . .
H1W2 O2W H2W2 113.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy O14A 2.277(3) .
Dy O15C 2.315(2) .
Dy O14B 2.390(2) .
Dy O2 2.395(2) .
Dy O21 2.428(3) .
Dy O12 2.510(3) .
Dy O1 2.519(3) .
Dy O11 2.535(3) .
Dy O22 2.547(3) .
Dy N1 2.909(4) .
Dy Mn3 3.4141(11) 2_666
Dy Mn2 3.4530(9) .
Mn1 O1A 1.873(3) .
Mn1 O14A 1.874(3) .
Mn1 N1A 1.982(3) .
Mn1 O1 2.104(2) .
Mn1 O14C 2.162(2) 2_666
Mn1 O13 2.198(3) .
Mn1 Mn3 3.1187(11) .
Mn2 O1B 1.889(3) .
Mn2 O14B 1.890(3) .
Mn2 O1 1.906(2) .
Mn2 N1B 1.974(3) .
Mn2 O1C 2.244(3) .
Mn2 O13 2.436(3) .
Mn3 O14C 1.882(3) 2_666
Mn3 O15C 1.902(2) 2_666
Mn3 O1 1.917(2) .
Mn3 O2 1.959(2) 2_666
Mn3 O1W 2.248(3) .
Mn3 O2 2.336(3) .
Mn3 Dy 3.4141(11) 2_666
O2 Mn3 1.959(2) 2_666
O2 H2 0.8600 .
O1A C2A 1.315(4) .
C1A C2A 1.409(5) .
C1A C11A 1.428(5) .
C1A C9A 1.445(5) .
C2A C3A 1.430(6) .
C3A C4A 1.350(6) .
C3A H3A 0.9500 .
C4A C10A 1.425(6) .
C4A H4A 0.9500 .
C5A C6A 1.375(6) .
C5A C10A 1.400(6) .
C5A H5A 0.9500 .
C6A C7A 1.391(6) .
C6A H6A 0.9500 .
C7A C8A 1.377(5) .
C7A H7A 0.9500 .
C8A C9A 1.426(5) .
C8A H8A 0.9500 .
C9A C10A 1.419(6) .
C11A N1A 1.298(5) .
C11A H11A 0.9500 .
N1A C12A 1.488(5) .
C12A C14A 1.526(5) .
C12A C13A 1.529(5) .
C12A C15A 1.552(5) .
C13A O13A 1.429(18) .
C13A H13B 0.9820 .
C13A H13C 0.9827 .
C13A H13L 0.9826 .
O13A H13L 0.6795 .
O13A H13A 0.8433 .
C14A O14A 1.420(4) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A O15A 1.417(5) .
C15A H15A 0.9925 .
C15A H15I 0.9912 .
C15A H15J 0.9866 .
O15A H15J 0.4504 .
O15A H15D 0.8734 .
O1B C2B 1.322(4) .
C1B C2B 1.402(5) .
C1B C11B 1.434(6) .
C1B C9B 1.453(5) .
C2B C3B 1.409(6) .
C3B C4B 1.357(5) .
C3B H3B 0.9500 .
C4B C10B 1.417(6) .
C4B H4B 0.9500 .
C5B C6B 1.373(7) .
C5B C10B 1.421(6) .
C5B H5B 0.9500 .
C6B C7B 1.391(7) .
C6B H6B 0.9500 .
C7B C8B 1.376(6) .
C7B H7B 0.9500 .
C8B C9B 1.422(6) .
C8B H8B 0.9500 .
C9B C10B 1.412(6) .
C11B N1B 1.298(5) .
C11B H11B 0.9500 .
N1B C12B 1.501(5) .
C12B C14B 1.521(5) .
C12B C13B 1.529(5) .
C12B C15B 1.538(6) .
C13B O13B 1.468(14) .
C13B H13E 0.9829 .
C13B H13F 0.9818 .
C13B H13G 0.9817 .
O13B H13G 0.5503 .
O13B H13H 0.8413 .
C14B O14B 1.442(4) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B O15B 1.392(5) .
C15B H15E 0.9916 .
C15B H15F 0.9917 .
C15B H15G 0.9882 .
O15B H15G 0.4341 .
O15B H15B 0.8612 .
O1C C2C 1.317(4) .
C1C C2C 1.409(5) .
C1C C11C 1.425(5) .
C1C C9C 1.461(5) .
C2C C3C 1.441(5) .
C3C C4C 1.351(5) .
C3C H3C 0.9500 .
C4C C10C 1.420(6) .
C4C H4C 0.9500 .
C5C C6C 1.348(7) .
C5C C10C 1.424(6) .
C5C H5C 0.9500 .
C6C C7C 1.399(7) .
C6C H6C 0.9500 .
C7C C8C 1.385(6) .
C7C H7C 0.9500 .
C8C C9C 1.409(6) .
C8C H8C 0.9500 .
C9C C10C 1.420(6) .
C11C N1C 1.301(5) .
C11C H11C 0.9500 .
N1C C12C 1.475(5) .
C12C C13C 1.517(5) .
C12C C15C 1.527(5) .
C12C C14C 1.531(5) .
C13C H13I 0.9800 .
C13C H13J 0.9800 .
C13C H13K 0.9800 .
C14C O14C 1.418(4) .
C14C H14E 0.9900 .
C14C H14F 0.9900 .
O14C Mn3 1.882(2) 2_666
O14C Mn1 2.162(2) 2_666
C15C O15C 1.422(4) .
C15C H15K 0.9900 .
C15C H1HL 0.9900 .
O15C Mn3 1.902(2) 2_666
O15C H15C 0.8400 .
O1W H1W1 0.8614 .
O1W H2W1 0.8609 .
O11 N1 1.263(4) .
O21 N1 1.280(4) .
N1 O31 1.223(4) .
O12 N2 1.293(4) .
O22 N2 1.264(4) .
N2 O32 1.217(4) .
O13 N3 1.300(4) .
N3 O33 1.218(4) .
N3 O23 1.220(4) .
N4 C1 1.132(7) .
C1 C2 1.446(8) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
N5 C3 1.130(7) .
C3 C4 1.460(8) .
C4 H4D 0.9800 .
C4 H4E 0.9800 .
C4 H4F 0.9800 .
N6 C5 1.137(10) .
C5 C6 1.453(10) .
C6 H6D 0.9800 .
C6 H6E 0.9800 .
C6 H6F 0.9800 .
O2W H1W2 0.8378 .
O2W H2W2 0.8515 .
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
O2 H2 O1C 0.86 2.07 2.817(3) 144.8 2_666
C11A H11A O13A 0.95 2.36 3.07(3) 131.7 .
O13A H13A O23 0.84 1.94 2.73(3) 156.3 2_667
C14A H14A O22 0.99 2.44 3.000(4) 115.5 .
C15A H15I O14C 0.99 2.62 3.424(5) 138.0 2_666
O15A H15J N1A 0.45 2.67 2.857(4) 110.2 .
O15A H15D N5 0.87 1.88 2.753(6) 177.0 .
O13B H13H O33 0.84 1.88 2.645(18) 150.8 .
C14B H14D O11 0.99 2.66 3.211(5) 115.1 .
C15B H15E N4 0.99 2.54 3.515(7) 167.8 1_655
C15B H15F O1C 0.99 2.65 3.532(5) 148.6 .
O15B H15B O15A 0.86 1.92 2.780(5) 176.1 1_655
C3C H3C O1B 0.95 2.52 3.262(5) 135.3 .
C11C H11C O15B 0.95 2.57 3.508(5) 171.1 2_766
C13C H13K O15B 0.98 2.46 3.442(6) 177.4 2_766
C14C H14F O15A 0.99 2.61 3.502(5) 150.3 2_666
O15C H15C N1C 0.84 2.21 2.725(4) 119.9 .
O1W H1W1 O1B 0.86 1.95 2.795(4) 164.9 .
O1W H2W1 O12 0.86 1.95 2.767(4) 157.0 2_666
O1W H2W1 N2 0.86 2.67 3.513(4) 165.2 2_666
C4 H4E O31 0.98 2.67 3.336(8) 125.8 1_455
C6 H6E O13A 0.98 2.49 3.15(3) 123.9 2_667
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1A Mn1 O1A C2A -1.6(3) . .
O1 Mn1 O1A C2A -170.4(3) . .
O14C Mn1 O1A C2A -98.8(3) 2_666 .
O13 Mn1 O1A C2A 110.4(3) . .
Mn3 Mn1 O1A C2A -134.9(3) . .
Dy Mn1 O1A C2A -174.7(2) . .
Mn1 O1A C2A C1A 1.2(5) . .
Mn1 O1A C2A C3A -179.2(2) . .
C11A C1A C2A O1A 0.5(5) . .
C9A C1A C2A O1A -178.7(3) . .
C11A C1A C2A C3A -179.1(3) . .
C9A C1A C2A C3A 1.7(5) . .
O1A C2A C3A C4A 177.9(4) . .
C1A C2A C3A C4A -2.4(6) . .
C2A C3A C4A C10A 1.2(6) . .
C10A C5A C6A C7A 0.4(6) . .
C5A C6A C7A C8A -0.5(6) . .
C6A C7A C8A C9A -0.9(6) . .
C7A C8A C9A C10A 2.4(5) . .
C7A C8A C9A C1A -177.2(3) . .
C2A C1A C9A C10A 0.3(5) . .
C11A C1A C9A C10A -179.0(3) . .
C2A C1A C9A C8A 179.8(3) . .
C11A C1A C9A C8A 0.6(5) . .
C6A C5A C10A C9A 1.1(6) . .
C6A C5A C10A C4A 179.7(4) . .
C8A C9A C10A C5A -2.5(5) . .
C1A C9A C10A C5A 177.1(3) . .
C8A C9A C10A C4A 178.9(3) . .
C1A C9A C10A C4A -1.5(5) . .
C3A C4A C10A C5A -177.8(4) . .
C3A C4A C10A C9A 0.8(6) . .
C2A C1A C11A N1A -1.2(5) . .
C9A C1A C11A N1A 178.0(3) . .
C1A C11A N1A C12A 175.2(3) . .
C1A C11A N1A Mn1 0.2(5) . .
C11A N1A C12A C14A 154.2(3) . .
Mn1 N1A C12A C14A -30.1(3) . .
C11A N1A C12A C13A 34.8(5) . .
Mn1 N1A C12A C13A -149.5(3) . .
C11A N1A C12A C15A -89.2(4) . .
Mn1 N1A C12A C15A 86.5(3) . .
N1A C12A C13A O13A -83.6(13) . .
C14A C12A C13A O13A 159.9(12) . .
C15A C12A C13A O13A 38.1(13) . .
N1A C12A C14A O14A 43.3(3) . .
C13A C12A C14A O14A 166.0(3) . .
C15A C12A C14A O14A -71.4(4) . .
C12A C14A O14A Mn1 -39.7(3) . .
C12A C14A O14A Dy 148.7(2) . .
N1A Mn1 O14A C14A 17.7(2) . .
O1 Mn1 O14A C14A -174.1(2) . .
O14C Mn1 O14A C14A 114.3(2) 2_666 .
O13 Mn1 O14A C14A -94.8(2) . .
Mn3 Mn1 O14A C14A 150.8(2) . .
Dy Mn1 O14A C14A -173.0(3) . .
N1A Mn1 O14A Dy -169.33(13) . .
O1 Mn1 O14A Dy -1.15(11) . .
O14C Mn1 O14A Dy -72.70(13) 2_666 .
O13 Mn1 O14A Dy 78.21(12) . .
Mn3 Mn1 O14A Dy -36.23(11) . .
N1A C12A C15A O15A 59.7(4) . .
C14A C12A C15A O15A 172.4(3) . .
C13A C12A C15A O15A -66.1(4) . .
O1 Mn2 O1B C2B -158.9(3) . .
N1B Mn2 O1B C2B 6.5(3) . .
O1C Mn2 O1B C2B 104.1(3) . .
O13 Mn2 O1B C2B -82.0(3) . .
Dy Mn2 O1B C2B -151.5(3) . .
Mn2 O1B C2B C1B -7.3(6) . .
Mn2 O1B C2B C3B 175.6(3) . .
C11B C1B C2B O1B 3.7(6) . .
C9B C1B C2B O1B -178.0(4) . .
C11B C1B C2B C3B -179.4(4) . .
C9B C1B C2B C3B -1.0(6) . .
O1B C2B C3B C4B -179.6(4) . .
C1B C2B C3B C4B 3.2(6) . .
C2B C3B C4B C10B -0.6(7) . .
C10B C5B C6B C7B -1.1(9) . .
C5B C6B C7B C8B 3.7(9) . .
C6B C7B C8B C9B -1.8(9) . .
C7B C8B C9B C10B -2.7(7) . .
C7B C8B C9B C1B 177.2(5) . .
C2B C1B C9B C10B -3.6(6) . .
C11B C1B C9B C10B 174.8(4) . .
C2B C1B C9B C8B 176.5(4) . .
C11B C1B C9B C8B -5.1(7) . .
C8B C9B C10B C4B -174.0(4) . .
C1B C9B C10B C4B 6.1(6) . .
C8B C9B C10B C5B 5.1(7) . .
C1B C9B C10B C5B -174.7(4) . .
C3B C4B C10B C9B -4.1(7) . .
C3B C4B C10B C5B 176.7(4) . .
C6B C5B C10B C9B -3.4(8) . .
C6B C5B C10B C4B 175.7(5) . .
C2B C1B C11B N1B -1.6(7) . .
C9B C1B C11B N1B -180.0(4) . .
C1B C11B N1B C12B 178.1(4) . .
C1B C11B N1B Mn2 2.8(6) . .
C11B N1B C12B C14B -146.8(4) . .
Mn2 N1B C12B C14B 29.0(3) . .
C11B N1B C12B C13B -26.0(5) . .
Mn2 N1B C12B C13B 149.9(3) . .
C11B N1B C12B C15B 95.7(4) . .
Mn2 N1B C12B C15B -88.4(3) . .
N1B C12B C13B O13B -52.3(9) . .
C14B C12B C13B O13B 65.1(9) . .
C15B C12B C13B O13B -170.7(8) . .
N1B C12B C14B O14B -43.4(4) . .
C13B C12B C14B O14B -166.1(3) . .
C15B C12B C14B O14B 69.9(4) . .
C12B C14B O14B Mn2 39.7(4) . .
C12B C14B O14B Dy -179.1(2) . .
O1 Mn2 O14B C14B 148.7(2) . .
N1B Mn2 O14B C14B -17.8(2) . .
O1C Mn2 O14B C14B -114.7(2) . .
O13 Mn2 O14B C14B 71.2(2) . .
Dy Mn2 O14B C14B 150.8(3) . .
O1 Mn2 O14B Dy -2.09(11) . .
N1B Mn2 O14B Dy -168.61(13) . .
O1C Mn2 O14B Dy 94.50(11) . .
O13 Mn2 O14B Dy -79.58(10) . .
N1B C12B C15B O15B 171.3(3) . .
C14B C12B C15B O15B 58.5(4) . .
C13B C12B C15B O15B -65.4(5) . .
Mn2 O1C C2C C1C -137.7(3) . .
Mn2 O1C C2C C3C 42.1(5) . .
C11C C1C C2C O1C 5.4(5) . .
C9C C1C C2C O1C -179.5(3) . .
C11C C1C C2C C3C -174.3(3) . .
C9C C1C C2C C3C 0.7(5) . .
O1C C2C C3C C4C -175.5(4) . .
C1C C2C C3C C4C 4.3(6) . .
C2C C3C C4C C10C -3.8(6) . .
C10C C5C C6C C7C -1.7(7) . .
C5C C6C C7C C8C 2.3(7) . .
C6C C7C C8C C9C 1.1(7) . .
C7C C8C C9C C10C -4.9(6) . .
C7C C8C C9C C1C 174.6(4) . .
C2C C1C C9C C8C 174.4(4) . .
C11C C1C C9C C8C -10.5(6) . .
C2C C1C C9C C10C -6.1(5) . .
C11C C1C C9C C10C 168.9(3) . .
C8C C9C C10C C4C -173.8(4) . .
C1C C9C C10C C4C 6.7(5) . .
C8C C9C C10C C5C 5.4(6) . .
C1C C9C C10C C5C -174.1(3) . .
C3C C4C C10C C9C -2.0(6) . .
C3C C4C C10C C5C 178.9(4) . .
C6C C5C C10C C9C -2.2(6) . .
C6C C5C C10C C4C 176.9(4) . .
C2C C1C C11C N1C 0.7(5) . .
C9C C1C C11C N1C -174.4(3) . .
C1C C11C N1C C12C 178.7(3) . .
C11C N1C C12C C13C -46.6(5) . .
C11C N1C C12C C15C -165.3(3) . .
C11C N1C C12C C14C 76.4(4) . .
N1C C12C C14C O14C 47.6(4) . .
C13C C12C C14C O14C 171.6(3) . .
C15C C12C C14C O14C -66.7(4) . .
C12C C14C O14C Mn3 52.8(4) . 2_666
C12C C14C O14C Mn1 -175.4(2) . 2_666
N1C C12C C15C O15C -52.4(4) . .
C13C C12C C15C O15C -173.0(3) . .
C14C C12C C15C O15C 64.6(4) . .
C12C C15C O15C Mn3 -48.3(4) . 2_666
C12C C15C O15C Dy 158.6(2) . .
Dy O11 N1 O31 -177.5(3) . .
Dy O11 N1 O21 3.0(3) . .
Dy O21 N1 O31 177.3(3) . .
Dy O21 N1 O11 -3.1(3) . .
Dy O22 N2 O32 176.3(3) . .
Dy O22 N2 O12 -1.8(3) . .
Dy O12 N2 O32 -176.3(3) . .
Dy O12 N2 O22 1.8(3) . .
Mn1 O13 N3 O33 169.8(4) . .
Mn2 O13 N3 O33 37.1(6) . .
Mn1 O13 N3 O23 -12.6(5) . .
Mn2 O13 N3 O23 -145.2(3) . .
