#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:02:34 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045403.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_7045403
loop_
_publ_author_name
'Akhtar, Muhammad Nadeem'
'Lan, Yanhua'
'AlDamen, Murad A.'
'Zheng, Yan-Zhen'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Effect of ligand substitution on the SMM properties of three
 isostructural families of double-cubane Mn₄Ln₂
 coordination clusters.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3485
_journal_page_last               3495
_journal_paper_doi               10.1039/c7dt04304j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C62 H74 Dy2 Mn4 N6 O28, 2(C2 H3 N)'
_chemical_formula_sum            'C66 H80 Dy2 Mn4 N8 O28'
_chemical_formula_weight         1978.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.213(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9182(4)
_cell_length_b                   15.1094(4)
_cell_length_c                   18.6730(6)
_cell_measurement_reflns_used    15326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.21
_cell_volume                     3597.70(19)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23771
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.146
_diffrn_reflns_theta_min         1.743
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0493 before and 0.0201 after correction.
The Ratio of minimum to maximum transmission is 0.8036.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.670
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0291P)²+4.8763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7330
_reflns_number_total             8163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04304j2.cif
_cod_data_source_block           16-mn4dy2
_cod_depositor_comments
'Adding full bibliography for 7045382--7045403.cif.'
_cod_database_code               7045403
_shelx_shelxl_version_number     2017/1
_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_max   0.747
_shelx_estimated_absorpt_t_min   0.539
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5 = O3-H3
 0.88 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Dy1 Dy 0.40056(2) 0.66117(2) 0.42521(2) 0.01505(4) Uani 1 1 d .
Mn1 Mn 0.54114(3) 0.47434(2) 0.43527(2) 0.01381(8) Uani 1 1 d .
Mn2 Mn 0.33045(3) 0.38059(3) 0.46514(2) 0.01590(8) Uani 1 1 d .
O1 O 0.41146(13) 0.51601(11) 0.46466(9) 0.0154(3) Uani 1 1 d .
N1 N 0.29397(17) 0.25641(15) 0.39232(11) 0.0199(4) Uani 1 1 d .
C1 C 0.2110(2) 0.20468(19) 0.41960(15) 0.0248(6) Uani 1 1 d .
H1A H 0.208900 0.144335 0.398755 0.030 Uiso 1 1 calc R
H1B H 0.142192 0.232892 0.402817 0.030 Uiso 1 1 calc R
C2 C 0.2280(2) 0.19798(18) 0.50157(15) 0.0238(6) Uani 1 1 d .
H2A H 0.168696 0.165330 0.516807 0.029 Uiso 1 1 calc R
H2B H 0.292954 0.164097 0.518209 0.029 Uiso 1 1 calc R
N2 N 0.23641(17) 0.28679(15) 0.53633(11) 0.0201(4) Uani 1 1 d .
C3 C 0.3958(2) 0.20973(18) 0.39962(14) 0.0223(5) Uani 1 1 d .
H3A H 0.394558 0.167207 0.359152 0.027 Uiso 1 1 calc R
H3B H 0.407335 0.175960 0.445640 0.027 Uiso 1 1 calc R
C4 C 0.4852(2) 0.27485(18) 0.39887(14) 0.0206(5) Uani 1 1 d .
H4A H 0.552608 0.242336 0.405414 0.025 Uiso 1 1 calc R
H4B H 0.476700 0.305128 0.351271 0.025 Uiso 1 1 calc R
O2 O 0.48759(14) 0.33926(11) 0.45519(9) 0.0169(4) Uani 1 1 d .
C5 C 0.2555(2) 0.28061(18) 0.31511(14) 0.0230(6) Uani 1 1 d .
H5A H 0.208649 0.233466 0.291647 0.028 Uiso 1 1 calc R
H5B H 0.315644 0.286106 0.288589 0.028 Uiso 1 1 calc R
C6 C 0.1969(2) 0.36666(19) 0.31168(15) 0.0243(6) Uani 1 1 d .
H6A H 0.173462 0.384642 0.260683 0.029 Uiso 1 1 calc R
H6B H 0.134803 0.361589 0.336332 0.029 Uiso 1 1 calc R
O3 O 0.27043(15) 0.42947(13) 0.34826(10) 0.0212(4) Uani 1 1 d D
H3 H 0.243(2) 0.4802(19) 0.3485(17) 0.025 Uiso 1 1 d DR
C7 C 0.2980(2) 0.28186(18) 0.61061(14) 0.0207(5) Uani 1 1 d .
H7A H 0.347104 0.231226 0.613151 0.025 Uiso 1 1 calc R
H7B H 0.249648 0.270878 0.645759 0.025 Uiso 1 1 calc R
C8 C 0.3599(2) 0.36582(18) 0.63208(13) 0.0189(5) Uani 1 1 d .
H8A H 0.311232 0.414784 0.638314 0.023 Uiso 1 1 calc R
H8B H 0.406860 0.356596 0.678848 0.023 Uiso 1 1 calc R
O4 O 0.42049(14) 0.38843(12) 0.57736(9) 0.0168(3) Uani 1 1 d .
C9 C 0.1299(2) 0.32426(19) 0.53641(15) 0.0233(6) Uani 1 1 d .
H9A H 0.103762 0.304574 0.580830 0.028 Uiso 1 1 calc R
H9B H 0.081722 0.300774 0.494101 0.028 Uiso 1 1 calc R
C10 C 0.1283(2) 0.42398(19) 0.53349(15) 0.0242(6) Uani 1 1 d .
H10A H 0.055296 0.446203 0.527013 0.029 Uiso 1 1 calc R
H10B H 0.167456 0.449148 0.578824 0.029 Uiso 1 1 calc R
O5 O 0.17727(16) 0.44794(14) 0.47270(11) 0.0241(4) Uani 1 1 d D
H5 H 0.172(3) 0.4992(18) 0.4638(18) 0.029 Uiso 1 1 d DR
O6 O 0.49334(14) 0.46817(12) 0.33071(9) 0.0182(4) Uani 1 1 d .
O7 O 0.39172(14) 0.58927(12) 0.31180(9) 0.0183(4) Uani 1 1 d .
C11 C 0.43225(19) 0.52106(17) 0.29098(13) 0.0168(5) Uani 1 1 d .
C12 C 0.4114(2) 0.49730(16) 0.21199(13) 0.0188(5) Uani 1 1 d .
C13 C 0.4946(2) 0.48120(19) 0.17508(14) 0.0244(6) Uani 1 1 d .
H13 H 0.564785 0.484888 0.199746 0.029 Uiso 1 1 calc R
C14 C 0.4746(3) 0.4596(2) 0.10150(15) 0.0301(7) Uani 1 1 d .
H14 H 0.531201 0.451113 0.075408 0.036 Uiso 1 1 calc R
C15 C 0.3724(3) 0.4504(2) 0.06656(15) 0.0315(7) Uani 1 1 d .
H15 H 0.359108 0.434902 0.016629 0.038 Uiso 1 1 calc R
C16 C 0.2898(3) 0.4637(2) 0.10377(15) 0.0311(7) Uani 1 1 d .
H16 H 0.219881 0.455172 0.079927 0.037 Uiso 1 1 calc R
C17 C 0.3087(2) 0.48950(19) 0.17615(14) 0.0252(6) Uani 1 1 d .
H17 H 0.251760 0.501784 0.201067 0.030 Uiso 1 1 calc R
O8 O 0.67728(14) 0.42773(12) 0.41136(9) 0.0193(4) Uani 1 1 d .
O9 O 0.70390(14) 0.31060(13) 0.48588(9) 0.0207(4) Uani 1 1 d .
C18 C 0.7222(2) 0.35507(17) 0.43279(13) 0.0177(5) Uani 1 1 d .
C19 C 0.8025(2) 0.31994(17) 0.39058(13) 0.0179(5) Uani 1 1 d .
C20 C 0.8206(2) 0.36141(19) 0.32681(14) 0.0213(5) Uani 1 1 d .
H20 H 0.783206 0.413600 0.310330 0.026 Uiso 1 1 calc R
C21 C 0.8936(2) 0.3259(2) 0.28760(14) 0.0251(6) Uani 1 1 d .
H21 H 0.907293 0.354395 0.244726 0.030 Uiso 1 1 calc R
C22 C 0.9462(2) 0.2491(2) 0.31120(15) 0.0258(6) Uani 1 1 d .
H22 H 0.995366 0.224507 0.283970 0.031 Uiso 1 1 calc R
C23 C 0.9282(2) 0.20749(19) 0.37411(15) 0.0252(6) Uani 1 1 d .
H23 H 0.964671 0.154577 0.389739 0.030 Uiso 1 1 calc R
C24 C 0.8565(2) 0.24324(18) 0.41451(14) 0.0206(5) Uani 1 1 d .
H24 H 0.844658 0.215366 0.458077 0.025 Uiso 1 1 calc R
O10 O 0.24305(14) 0.72978(12) 0.36042(10) 0.0200(4) Uani 1 1 d .
O11 O 0.21858(15) 0.59137(12) 0.39109(10) 0.0213(4) Uani 1 1 d .
C25 C 0.1844(2) 0.66397(17) 0.36059(13) 0.0187(5) Uani 1 1 d .
C26 C 0.0727(2) 0.66886(17) 0.32363(14) 0.0194(5) Uani 1 1 d .
C27 C 0.0289(2) 0.75057(18) 0.30192(14) 0.0203(5) Uani 1 1 d .
H27 H 0.069432 0.802913 0.311612 0.024 Uiso 1 1 calc R
C28 C -0.0740(2) 0.7561(2) 0.26610(14) 0.0249(6) Uani 1 1 d .
H28 H -0.103881 0.812076 0.251983 0.030 Uiso 1 1 calc R
C29 C -0.1328(2) 0.6796(2) 0.25105(15) 0.0270(6) Uani 1 1 d .
H29 H -0.202456 0.683156 0.225524 0.032 Uiso 1 1 calc R
C30 C -0.0899(2) 0.5977(2) 0.27327(15) 0.0285(6) Uani 1 1 d .
H30 H -0.130600 0.545453 0.263420 0.034 Uiso 1 1 calc R
C31 C 0.0125(2) 0.59246(19) 0.30996(15) 0.0253(6) Uani 1 1 d .
H31 H 0.041501 0.536633 0.325686 0.030 Uiso 1 1 calc R
N3 N 0.45113(18) 0.83817(15) 0.38334(13) 0.0227(5) Uani 1 1 d .
O12 O 0.45515(15) 0.77306(12) 0.34138(10) 0.0221(4) Uani 1 1 d .
O13 O 0.43658(16) 0.82058(13) 0.44769(10) 0.0253(4) Uani 1 1 d .
O14 O 0.46096(18) 0.91447(14) 0.36311(12) 0.0352(5) Uani 1 1 d .
N41 N 0.2440(3) 0.0377(2) 0.64011(17) 0.0485(8) Uani 1 1 d .
C41 C 0.3001(3) -0.0039(2) 0.61257(17) 0.0345(7) Uani 1 1 d .
C42 C 0.3724(3) -0.0566(2) 0.57845(18) 0.0391(8) Uani 1 1 d .
H42A H 0.400516 -0.020606 0.542324 0.059 Uiso 1 1 calc GR
H42B H 0.335475 -0.107933 0.554594 0.059 Uiso 1 1 calc GR
H42C H 0.430160 -0.076800 0.615376 0.059 Uiso 1 1 calc GR
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'
Dy Dy -0.1892 4.4098 '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'
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'
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
O1 Dy1 O2 73.20(6) . 3_666
O1 Dy1 O4 72.84(6) . 3_666
O1 Dy1 O7 80.87(6) . .
O1 Dy1 O9 87.68(6) . 3_666
O1 Dy1 O10 124.59(6) . .
O1 Dy1 O11 72.26(6) . .
O1 Dy1 O12 147.00(6) . .
O1 Dy1 O13 150.34(6) . .
O2 Dy1 O11 127.39(6) 3_666 .
O2 Dy1 O12 112.94(6) 3_666 .
O2 Dy1 O13 77.37(6) 3_666 .
O4 Dy1 O2 66.15(6) 3_666 3_666
O4 Dy1 O11 134.73(6) 3_666 .
O4 Dy1 O12 80.27(6) 3_666 .
O4 Dy1 O13 98.58(6) 3_666 .
O7 Dy1 O2 138.50(6) . 3_666
O7 Dy1 O4 75.60(6) . 3_666
O7 Dy1 O10 80.42(6) . .
O7 Dy1 O11 71.19(6) . .
O7 Dy1 O12 74.11(6) . .
O7 Dy1 O13 125.38(6) . .
O9 Dy1 O2 71.20(6) 3_666 3_666
O9 Dy1 O4 136.57(6) 3_666 3_666
O9 Dy1 O7 140.16(7) 3_666 .
O9 Dy1 O10 75.12(6) 3_666 .
O9 Dy1 O11 68.97(6) 3_666 .
O9 Dy1 O12 125.29(6) 3_666 .
O9 Dy1 O13 79.43(7) 3_666 .
O10 Dy1 O2 141.08(6) . 3_666
O10 Dy1 O4 147.50(6) . 3_666
O10 Dy1 O11 52.36(6) . .
O10 Dy1 O12 72.23(6) . .
O10 Dy1 O13 77.81(6) . .
O12 Dy1 O11 117.75(6) . .
O13 Dy1 O11 125.63(6) . .
O13 Dy1 O12 51.66(6) . .
O1 Mn1 O1 81.53(8) 3_666 .
O1 Mn1 O2 86.82(7) . .
O1 Mn1 O2 88.00(7) 3_666 .
O1 Mn1 O4 89.43(7) 3_666 3_666
O1 Mn1 O4 86.74(7) . 3_666
O1 Mn1 O6 178.16(8) 3_666 .
O1 Mn1 O6 98.54(7) . .
O1 Mn1 O8 95.21(7) 3_666 .
O1 Mn1 O8 176.28(7) . .
O4 Mn1 O2 173.35(7) 3_666 .
O6 Mn1 O2 93.84(7) . .
O6 Mn1 O4 88.74(7) . 3_666
O6 Mn1 O8 84.78(7) . .
O8 Mn1 O2 91.29(7) . .
O8 Mn1 O4 95.05(7) . 3_666
O1 Mn2 N1 140.10(7) . .
O1 Mn2 N2 142.97(7) . .
O1 Mn2 O3 78.26(6) . .
N1 Mn2 N2 76.94(8) . .
O2 Mn2 O1 79.76(6) . .
O2 Mn2 N1 79.71(7) . .
O2 Mn2 N2 116.27(7) . .
O2 Mn2 O3 100.87(7) . .
O2 Mn2 O4 74.95(6) . .
O2 Mn2 O5 169.86(7) . .
O3 Mn2 N1 72.54(7) . .
O3 Mn2 N2 125.93(7) . .
O4 Mn2 O1 77.71(6) . .
O4 Mn2 N1 128.29(7) . .
O4 Mn2 N2 75.25(7) . .
O4 Mn2 O3 155.97(7) . .
O4 Mn2 O5 104.39(7) . .
O5 Mn2 O1 90.18(7) . .
O5 Mn2 N1 107.72(8) . .
O5 Mn2 N2 72.80(7) . .
O5 Mn2 O3 75.51(7) . .
Mn1 O1 Dy1 103.72(8) 3_666 .
Mn1 O1 Dy1 103.19(7) . .
Mn1 O1 Mn1 98.47(8) 3_666 .
Mn1 O1 Mn2 97.24(7) . .
Mn1 O1 Mn2 98.13(7) 3_666 .
Mn2 O1 Dy1 147.30(8) . .
C1 N1 Mn2 108.39(16) . .
C1 N1 C5 108.3(2) . .
C3 N1 Mn2 103.72(15) . .
C3 N1 C1 113.5(2) . .
C3 N1 C5 111.1(2) . .
C5 N1 Mn2 111.88(16) . .
N1 C1 H1A 109.0 . .
N1 C1 H1B 109.0 . .
N1 C1 C2 112.8(2) . .
H1A C1 H1B 107.8 . .
C2 C1 H1A 109.0 . .
C2 C1 H1B 109.0 . .
C1 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
N2 C2 C1 111.7(2) . .
N2 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C2 N2 Mn2 107.41(15) . .
C2 N2 C9 109.9(2) . .
C7 N2 Mn2 107.66(15) . .
C7 N2 C2 110.7(2) . .
C7 N2 C9 112.0(2) . .
C9 N2 Mn2 109.01(15) . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
N1 C3 C4 110.9(2) . .
H3A C3 H3B 108.0 . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
C3 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
O2 C4 C3 111.2(2) . .
O2 C4 H4A 109.4 . .
O2 C4 H4B 109.4 . .
Mn1 O2 Dy1 90.06(6) . 3_666
Mn2 O2 Dy1 110.27(7) . 3_666
Mn2 O2 Mn1 94.10(7) . .
C4 O2 Dy1 127.36(15) . 3_666
C4 O2 Mn1 118.43(15) . .
C4 O2 Mn2 110.50(15) . .
N1 C5 H5A 109.7 . .
N1 C5 H5B 109.7 . .
N1 C5 C6 109.9(2) . .
H5A C5 H5B 108.2 . .
C6 C5 H5A 109.7 . .
C6 C5 H5B 109.7 . .
C5 C6 H6A 110.7 . .
C5 C6 H6B 110.7 . .
H6A C6 H6B 108.8 . .
O3 C6 C5 105.2(2) . .
O3 C6 H6A 110.7 . .
O3 C6 H6B 110.7 . .
Mn2 O3 H3 111(2) . .
C6 O3 Mn2 109.48(15) . .
C6 O3 H3 111(2) . .
N2 C7 H7A 109.1 . .
N2 C7 H7B 109.1 . .
N2 C7 C8 112.7(2) . .
H7A C7 H7B 107.8 . .
C8 C7 H7A 109.1 . .
C8 C7 H7B 109.1 . .
C7 C8 H8A 109.7 . .
C7 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
O4 C8 C7 109.7(2) . .
O4 C8 H8A 109.7 . .
O4 C8 H8B 109.7 . .
Mn1 O4 Dy1 93.34(6) 3_666 3_666
Mn1 O4 Mn2 92.46(7) 3_666 .
Mn2 O4 Dy1 108.58(7) . 3_666
C8 O4 Dy1 124.88(14) . 3_666
C8 O4 Mn1 118.16(15) . 3_666
C8 O4 Mn2 113.41(14) . .
N2 C9 H9A 109.0 . .
N2 C9 H9B 109.0 . .
N2 C9 C10 112.8(2) . .
H9A C9 H9B 107.8 . .
C10 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
C9 C10 H10A 110.5 . .
C9 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
O5 C10 C9 106.0(2) . .
O5 C10 H10A 110.5 . .
O5 C10 H10B 110.5 . .
Mn2 O5 H5 119(3) . .
C10 O5 Mn2 116.12(16) . .
C10 O5 H5 112(2) . .
C11 O6 Mn1 128.25(16) . .
C11 O7 Dy1 134.14(16) . .
O6 C11 C12 114.8(2) . .
O7 C11 O6 126.1(2) . .
O7 C11 C12 119.1(2) . .
C13 C12 C11 119.9(2) . .
C13 C12 C17 120.0(2) . .
C17 C12 C11 120.0(2) . .
C12 C13 H13 120.2 . .
C12 C13 C14 119.6(3) . .
C14 C13 H13 120.2 . .
C13 C14 H14 120.0 . .
C15 C14 C13 120.1(3) . .
C15 C14 H14 120.0 . .
C14 C15 H15 119.8 . .
C16 C15 C14 120.4(3) . .
C16 C15 H15 119.8 . .
C15 C16 H16 120.0 . .
C15 C16 C17 120.1(3) . .
C17 C16 H16 120.0 . .
C12 C17 H17 120.1 . .
C16 C17 C12 119.8(3) . .
C16 C17 H17 120.1 . .
C18 O8 Mn1 127.03(16) . .
C18 O9 Dy1 131.91(17) . 3_666
O8 C18 C19 117.3(2) . .
O9 C18 O8 125.2(2) . .
O9 C18 C19 117.5(2) . .
C20 C19 C18 120.9(2) . .
C24 C19 C18 118.8(2) . .
C24 C19 C20 120.3(2) . .
C19 C20 H20 120.1 . .
C21 C20 C19 119.7(3) . .
C21 C20 H20 120.1 . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.8(3) . .
C22 C21 H21 120.1 . .
C21 C22 H22 119.6 . .
C21 C22 C23 120.7(3) . .
C23 C22 H22 119.6 . .
C22 C23 H23 120.0 . .
C22 C23 C24 120.0(3) . .
C24 C23 H23 120.0 . .
C19 C24 C23 119.5(3) . .
C19 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C25 O10 Dy1 96.83(15) . .
C25 O11 Dy1 89.72(15) . .
O10 C25 Dy1 57.44(13) . .
O10 C25 O11 121.1(2) . .
O10 C25 C26 119.9(2) . .
O11 C25 Dy1 63.66(14) . .
O11 C25 C26 119.0(2) . .
C26 C25 Dy1 176.86(18) . .
C27 C26 C25 119.6(2) . .
C27 C26 C31 119.6(3) . .
C31 C26 C25 120.8(2) . .
C26 C27 H27 119.8 . .
C26 C27 C28 120.4(3) . .
C28 C27 H27 119.8 . .
C27 C28 H28 120.1 . .
C29 C28 C27 119.9(3) . .
C29 C28 H28 120.1 . .
C28 C29 H29 119.9 . .
C28 C29 C30 120.1(3) . .
C30 C29 H29 119.9 . .
C29 C30 H30 120.0 . .
C29 C30 C31 119.9(3) . .
C31 C30 H30 120.0 . .
C26 C31 C30 120.1(3) . .
C26 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
O12 N3 Dy1 58.74(12) . .
O12 N3 O13 116.7(2) . .
O13 N3 Dy1 58.53(13) . .
O14 N3 Dy1 172.95(19) . .
O14 N3 O12 121.6(2) . .
O14 N3 O13 121.7(2) . .
N3 O12 Dy1 95.46(14) . .
N3 O13 Dy1 95.46(15) . .
N41 C41 C42 179.2(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.3108(17) .
Dy1 O2 2.4580(17) 3_666
Dy1 O4 2.4379(17) 3_666
Dy1 O7 2.3664(17) .
Dy1 O9 2.3404(17) 3_666
Dy1 O10 2.4270(18) .
Dy1 O11 2.5622(19) .
Dy1 O12 2.4818(18) .
Dy1 O13 2.476(2) .
Mn1 O1 1.8766(16) 3_666
Mn1 O1 1.9488(17) .
Mn1 O2 2.2057(18) .
Mn1 O4 2.1536(18) 3_666
Mn1 O6 1.9534(17) .
Mn1 O8 2.0099(18) .
Mn2 O1 2.2989(18) .
Mn2 N1 2.321(2) .
Mn2 N2 2.402(2) .
Mn2 O2 2.1601(18) .
Mn2 O3 2.3169(19) .
Mn2 O4 2.2311(17) .
Mn2 O5 2.250(2) .
N1 C1 1.482(3) .
N1 C3 1.480(3) .
N1 C5 1.493(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.514(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 N2 1.487(3) .
N2 C7 1.486(3) .
N2 C9 1.488(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.519(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 O2 1.430(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.500(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 O3 1.436(3) .
O3 H3 0.85(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.519(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 O4 1.424(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.508(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 O5 1.432(3) .
O5 H5 0.79(3) .
O6 C11 1.274(3) .
O7 C11 1.246(3) .
C11 C12 1.500(3) .
C12 C13 1.388(4) .
C12 C17 1.392(4) .
C13 H13 0.9500 .
C13 C14 1.396(4) .
C14 H14 0.9500 .
C14 C15 1.382(5) .
C15 H15 0.9500 .
C15 C16 1.378(5) .
C16 H16 0.9500 .
C16 C17 1.390(4) .
C17 H17 0.9500 .
O8 C18 1.276(3) .
O9 C18 1.251(3) .
C18 C19 1.497(3) .
C19 C20 1.398(4) .
C19 C24 1.389(4) .
C20 H20 0.9500 .
C20 C21 1.391(4) .
C21 H21 0.9500 .
C21 C22 1.381(4) .
C22 H22 0.9500 .
C22 C23 1.385(4) .
C23 H23 0.9500 .
C23 C24 1.394(4) .
C24 H24 0.9500 .
O10 C25 1.250(3) .
O11 C25 1.281(3) .
C25 C26 1.499(4) .
C26 C27 1.391(4) .
C26 C31 1.392(4) .
C27 H27 0.9500 .
C27 C28 1.391(4) .
C28 H28 0.9500 .
C28 C29 1.386(4) .
C29 H29 0.9500 .
C29 C30 1.391(4) .
C30 H30 0.9500 .
C30 C31 1.392(4) .
C31 H31 0.9500 .
N3 O12 1.264(3) .
N3 O13 1.274(3) .
N3 O14 1.226(3) .
N41 C41 1.142(5) .
C41 C42 1.450(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
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_publ_flag
O3 H3 O11 0.85(3) 1.91(3) 2.691(3) 154(3) yes
O5 H5 O11 0.79(3) 2.10(3) 2.750(3) 139(3) yes
