#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:14:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180031 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/25/7032557.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_7032557
loop_
_publ_author_name
'Chen, Hui'
'Ma, Cheng-Bing'
'Hu, Ming-Qiang'
'Wen, Hui-Min'
'Chen, Chang-Neng'
_publ_section_title
;
 A family of novel Mn3Ln4 clusters displaying single-molecule magnet
 behavior.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16737
_journal_page_last               16744
_journal_paper_doi               10.1039/c4dt01816h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C96 H138 Dy4 Mn3 N14 O34'
_chemical_formula_weight         2847.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.262(3)
_cell_angle_beta                 109.725(3)
_cell_angle_gamma                112.780(3)
_cell_formula_units_Z            1
_cell_length_a                   12.5905(4)
_cell_length_b                   16.2570(6)
_cell_length_c                   16.7408(6)
_cell_measurement_reflns_used    10158
_cell_measurement_temperature    100.0(0)
_cell_measurement_theta_max      3.8950
_cell_measurement_theta_min      76.2480
_cell_volume                     2801.0(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(0)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20522
_diffrn_reflns_theta_full        76.46
_diffrn_reflns_theta_max         76.46
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    17.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;                                                           
CrysAlisPro, Agilent Technologies,                          
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)  _exptl_special_details 
(compiled Feb  1 2013,16:14:44)                            ; 
Empirical absorption correction using spherical harmonics,  ? 
 implemented in SCALE3 ABSPACK scaling algorithm.          ; 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1471
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         2.032
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         11400
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0580
_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)+(0.0251P)²+43.0460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                9495
_reflns_number_total             11400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01816h8.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7032557--7032559.cif.'
_cod_original_cell_volume        2801.02(17)
_cod_database_code               7032557
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy2 Dy 0.42046(4) 0.23115(3) 0.13247(3) 0.02833(12) Uani 1 1 d .
Dy1 Dy 0.66551(4) 0.36916(3) 0.35764(3) 0.02556(12) Uani 1 1 d .
Mn1 Mn 1.0000 0.5000 0.5000 0.0302(4) Uani 1 2 d S
Mn2 Mn 0.71368(10) 0.31011(7) 0.16985(7) 0.0217(2) Uani 1 1 d .
O1 O 0.7326(5) 0.2873(4) 0.4411(4) 0.0304(12) Uani 1 1 d .
O2 O 0.6702(6) 0.4124(5) 0.5583(4) 0.0493(18) Uani 1 1 d .
H2 H 0.7359 0.4503 0.5581 0.074 Uiso 1 1 calc R
O3 O 0.4433(5) 0.2848(4) 0.2813(4) 0.0280(11) Uani 1 1 d .
O4 O 0.2176(5) 0.1938(4) 0.1432(4) 0.0356(13) Uani 1 1 d .
O5 O 0.1891(6) -0.0356(4) 0.0568(4) 0.0460(16) Uani 1 1 d .
O6 O 0.3693(5) 0.0899(4) 0.1562(4) 0.0326(12) Uani 1 1 d .
O7 O 0.2237(8) 0.0421(5) -0.0616(5) 0.0577(19) Uani 1 1 d .
H7 H 0.2346 0.0198 -0.0209 0.087 Uiso 1 1 calc R
O8 O 0.3675(6) 0.3250(5) 0.0687(5) 0.0496(18) Uani 1 1 d .
O9 O 0.3962(8) 0.4987(5) 0.0737(5) 0.0553(18) Uani 1 1 d .
O10 O 0.5520(5) 0.2303(4) 0.0646(4) 0.0302(12) Uani 1 1 d .
O11 O 0.6353(4) 0.2441(3) 0.2421(3) 0.0219(10) Uani 1 1 d .
O12 O 0.8392(6) 0.3510(4) -0.0391(4) 0.0379(14) Uani 1 1 d .
O13 O 0.7924(5) 0.3682(4) 0.1026(4) 0.0290(11) Uani 1 1 d U
O14 O 0.8675(5) 0.4201(4) 0.3579(3) 0.0331(13) Uani 1 1 d .
O15 O 0.6143(5) 0.3788(3) 0.2129(4) 0.0258(11) Uani 1 1 d .
O16 O 0.8214(6) 0.4992(4) 0.4908(4) 0.0355(13) Uani 1 1 d .
O17 O 1.0600(6) 0.6251(4) 0.4608(4) 0.0429(15) Uani 1 1 d .
N1 N 0.5748(7) 0.3622(5) 0.4695(5) 0.0385(17) Uani 1 1 d .
N2 N 0.2589(7) 0.1359(6) -0.0266(6) 0.048(2) Uani 1 1 d .
N3 N 0.7272(6) 0.1744(4) 0.1337(5) 0.0283(14) Uani 1 1 d .
N4 N 0.8787(6) 0.3987(4) 0.2803(4) 0.0270(13) Uani 1 1 d .
N5 N 0.6264(8) 0.5117(5) 0.3521(6) 0.0427(18) Uani 1 1 d .
C1 C 0.8293(8) 0.3038(6) 0.5101(6) 0.0354(19) Uani 1 1 d .
C2 C 0.8154(15) 0.2341(11) 0.5613(10) 0.089(3) Uani 1 1 d U
C3 C 0.9201(15) 0.2064(9) 0.5779(10) 0.076(4) Uani 1 1 d .
H3A H 0.9089 0.1704 0.5216 0.114 Uiso 1 1 calc R
H3B H 0.9160 0.1688 0.6166 0.114 Uiso 1 1 calc R
H3C H 1.0020 0.2625 0.6061 0.114 Uiso 1 1 calc R
C4 C 0.8240(15) 0.2822(11) 0.6487(10) 0.090(3) Uani 1 1 d U
H4A H 0.9084 0.3349 0.6844 0.136 Uiso 1 1 calc R
H4B H 0.8073 0.2383 0.6806 0.136 Uiso 1 1 calc R
H4C H 0.7617 0.3045 0.6375 0.136 Uiso 1 1 calc R
C5 C 0.6857(14) 0.1465(11) 0.5091(10) 0.093(3) Uani 1 1 d U
H5A H 0.6195 0.1648 0.4953 0.140 Uiso 1 1 calc R
H5B H 0.6743 0.1061 0.5449 0.140 Uiso 1 1 calc R
H5C H 0.6811 0.1132 0.4542 0.140 Uiso 1 1 calc R
C6 C 0.4668(8) 0.3065(6) 0.4672(6) 0.039(2) Uani 1 1 d .
H6 H 0.4641 0.3026 0.5214 0.046 Uiso 1 1 calc R
C7 C 0.3503(9) 0.2500(6) 0.3849(6) 0.040(2) Uani 1 1 d .
C8 C 0.2380(9) 0.1987(7) 0.3951(7) 0.043(2) Uani 1 1 d .
H8 H 0.2437 0.2020 0.4525 0.051 Uiso 1 1 calc R
C9 C 0.1200(9) 0.1439(7) 0.3207(8) 0.049(2) Uani 1 1 d .
H9 H 0.0472 0.1101 0.3280 0.059 Uiso 1 1 calc R
C10 C 0.1114(9) 0.1399(7) 0.2357(7) 0.044(2) Uani 1 1 d .
H10 H 0.0327 0.1026 0.1855 0.053 Uiso 1 1 calc R
C11 C 0.2181(8) 0.1906(6) 0.2249(6) 0.0352(18) Uani 1 1 d .
C12 C 0.3404(8) 0.2429(5) 0.2981(6) 0.0328(18) Uani 1 1 d .
C13 C 0.0954(8) 0.1652(9) 0.0700(7) 0.056(3) Uani 1 1 d .
H13A H 0.1087 0.1870 0.0224 0.085 Uiso 1 1 calc R
H13B H 0.0502 0.1923 0.0910 0.085 Uiso 1 1 calc R
H13C H 0.0460 0.0974 0.0477 0.085 Uiso 1 1 calc R
C14 C 0.2752(7) 0.0082(5) 0.1344(6) 0.0311(17) Uani 1 1 d .
C15 C 0.2779(8) -0.0409(6) 0.2045(6) 0.0357(19) Uani 1 1 d .
C16 C 0.3504(10) -0.0967(6) 0.1978(7) 0.044(2) Uani 1 1 d .
H16A H 0.3074 -0.1424 0.1383 0.065 Uiso 1 1 calc R
H16B H 0.3529 -0.1289 0.2412 0.065 Uiso 1 1 calc R
H16C H 0.4364 -0.0540 0.2096 0.065 Uiso 1 1 calc R
C17 C 0.3443(10) 0.0297(7) 0.3002(7) 0.047(2) Uani 1 1 d .
H17A H 0.4283 0.0762 0.3118 0.070 Uiso 1 1 calc R
H17B H 0.3516 -0.0033 0.3428 0.070 Uiso 1 1 calc R
H17C H 0.2947 0.0607 0.3061 0.070 Uiso 1 1 calc R
C18 C 0.1389(9) -0.1091(7) 0.1844(7) 0.048(2) Uani 1 1 d .
H18A H 0.0925 -0.0742 0.1847 0.072 Uiso 1 1 calc R
H18B H 0.1399 -0.1387 0.2296 0.072 Uiso 1 1 calc R
H18C H 0.0980 -0.1567 0.1263 0.072 Uiso 1 1 calc R
C19 C 0.4180(14) 0.5964(9) 0.0727(10) 0.075(4) Uani 1 1 d .
H19A H 0.4355 0.6068 0.0226 0.113 Uiso 1 1 calc R
H19B H 0.4897 0.6428 0.1278 0.113 Uiso 1 1 calc R
H19C H 0.3427 0.6018 0.0671 0.113 Uiso 1 1 calc R
C20 C 0.3136(8) 0.4272(6) -0.0045(6) 0.0331(18) Uani 1 1 d .
C21 C 0.2389(12) 0.4356(9) -0.0814(9) 0.061(3) Uani 1 1 d .
H21 H 0.2390 0.4928 -0.0812 0.073 Uiso 1 1 calc R
C22 C 0.1603(11) 0.3533(9) -0.1625(8) 0.078(5) Uani 1 1 d .
H22 H 0.1139 0.3593 -0.2157 0.094 Uiso 1 1 calc R
C23 C 0.1530(10) 0.2736(9) -0.1631(8) 0.062(3) Uani 1 1 d .
H23 H 0.0988 0.2221 -0.2162 0.075 Uiso 1 1 calc R
C24 C 0.2256(10) 0.2598(7) -0.0846(7) 0.051(3) Uani 1 1 d .
C25 C 0.3052(9) 0.3368(7) -0.0041(7) 0.045(2) Uani 1 1 d .
C26 C 0.2125(10) 0.1657(8) -0.0936(7) 0.051(2) Uani 1 1 d .
H26 H 0.1675 0.1219 -0.1516 0.061 Uiso 1 1 calc R
C27 C 0.5452(8) 0.1577(6) 0.0011(6) 0.0364(19) Uani 1 1 d .
H27A H 0.5336 0.1721 -0.0543 0.044 Uiso 1 1 calc R
H27B H 0.4712 0.0985 -0.0124 0.044 Uiso 1 1 calc R
C28 C 0.6657(10) 0.1458(6) 0.0347(6) 0.043(2) Uani 1 1 d .
H28A H 0.6429 0.0801 0.0088 0.052 Uiso 1 1 calc R
H28B H 0.7259 0.1841 0.0149 0.052 Uiso 1 1 calc R
C29 C 0.6450(9) 0.1104(6) 0.1667(6) 0.038(2) Uani 1 1 d .
H29A H 0.6696 0.0618 0.1760 0.046 Uiso 1 1 calc R
H29B H 0.5560 0.0796 0.1224 0.046 Uiso 1 1 calc R
C30 C 0.6607(8) 0.1678(5) 0.2543(5) 0.0287(16) Uani 1 1 d .
H30A H 0.6019 0.1278 0.2740 0.034 Uiso 1 1 calc R
H30B H 0.7474 0.1925 0.3005 0.034 Uiso 1 1 calc R
C31 C 0.8531(9) 0.1802(7) 0.1671(7) 0.046(2) Uani 1 1 d .
H31A H 0.9033 0.2198 0.1427 0.069 Uiso 1 1 calc R
H31B H 0.8443 0.1179 0.1489 0.069 Uiso 1 1 calc R
H31C H 0.8951 0.2068 0.2316 0.069 Uiso 1 1 calc R
C32 C 0.8664(10) 0.3519(7) -0.1147(6) 0.044(2) Uani 1 1 d .
H32A H 0.7900 0.3358 -0.1670 0.066 Uiso 1 1 calc R
H32B H 0.8957 0.3066 -0.1249 0.066 Uiso 1 1 calc R
H32C H 0.9317 0.4140 -0.1035 0.066 Uiso 1 1 calc R
C33 C 0.9404(8) 0.3820(6) 0.0424(5) 0.0326(17) Uani 1 1 d U
C34 C 1.0655(9) 0.4029(7) 0.0558(7) 0.045(2) Uani 1 1 d .
H34 H 1.0832 0.3945 0.0064 0.054 Uiso 1 1 calc R
C35 C 1.1618(9) 0.4356(8) 0.1410(7) 0.053(3) Uani 1 1 d .
H35 H 1.2443 0.4496 0.1487 0.064 Uiso 1 1 calc R
C36 C 1.1383(8) 0.4482(8) 0.2157(6) 0.045(2) Uani 1 1 d .
H36 H 1.2048 0.4715 0.2732 0.055 Uiso 1 1 calc R
C37 C 1.0118(8) 0.4253(6) 0.2040(6) 0.0345(17) Uani 1 1 d U
C38 C 0.9118(7) 0.3912(5) 0.1174(5) 0.0258(14) Uani 1 1 d U
C39 C 0.9881(7) 0.4387(6) 0.2831(5) 0.0337(18) Uani 1 1 d .
H39 H 1.0573 0.4790 0.3384 0.040 Uiso 1 1 calc R
C40 C 0.6378(10) 0.4704(6) 0.2072(7) 0.041(2) Uani 1 1 d .
H40A H 0.6002 0.4660 0.1446 0.049 Uiso 1 1 calc R
H40B H 0.7294 0.5124 0.2333 0.049 Uiso 1 1 calc R
C41 C 0.5785(10) 0.5088(7) 0.2581(8) 0.049(2) Uani 1 1 d .
H41A H 0.5972 0.5722 0.2569 0.059 Uiso 1 1 calc R
H41B H 0.4861 0.4693 0.2280 0.059 Uiso 1 1 calc R
C42 C 0.7554(10) 0.5937(6) 0.4094(8) 0.053(3) Uani 1 1 d .
H42A H 0.7478 0.6513 0.4175 0.064 Uiso 1 1 calc R
H42B H 0.8092 0.5979 0.3787 0.064 Uiso 1 1 calc R
C43 C 0.8187(10) 0.5874(6) 0.5000(7) 0.051(3) Uani 1 1 d .
H43A H 0.9056 0.6393 0.5322 0.061 Uiso 1 1 calc R
H43B H 0.7722 0.5929 0.5347 0.061 Uiso 1 1 calc R
C44 C 0.5316(12) 0.5152(8) 0.3845(9) 0.064(3) Uani 1 1 d .
H44A H 0.4510 0.4586 0.3496 0.096 Uiso 1 1 calc R
H44B H 0.5205 0.5693 0.3780 0.096 Uiso 1 1 calc R
H44C H 0.5619 0.5200 0.4467 0.096 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O8 Dy2 O6 151.4(2) . .
O8 Dy2 O10 93.2(2) . .
O6 Dy2 O10 99.9(2) . .
O8 Dy2 O3 104.1(3) . .
O6 Dy2 O3 83.2(2) . .
O10 Dy2 O3 137.37(18) . .
O8 Dy2 O15 78.5(2) . .
O6 Dy2 O15 129.61(19) . .
O10 Dy2 O15 73.38(18) . .
O3 Dy2 O15 72.41(18) . .
O8 Dy2 O4 80.2(2) . .
O6 Dy2 O4 77.9(2) . .
O10 Dy2 O4 157.30(19) . .
O3 Dy2 O4 65.20(19) . .
O15 Dy2 O4 125.53(19) . .
O8 Dy2 N2 71.8(3) . .
O6 Dy2 N2 85.7(3) . .
O10 Dy2 N2 79.2(2) . .
O3 Dy2 N2 143.2(2) . .
O15 Dy2 N2 137.9(2) . .
O4 Dy2 N2 78.2(2) . .
O8 Dy2 O11 134.9(2) . .
O6 Dy2 O11 73.71(18) . .
O10 Dy2 O11 67.29(17) . .
O3 Dy2 O11 73.13(17) . .
O15 Dy2 O11 57.40(16) . .
O4 Dy2 O11 131.61(18) . .
N2 Dy2 O11 136.2(2) . .
O8 Dy2 Mn2 102.33(17) . .
O6 Dy2 Mn2 103.42(15) . .
O10 Dy2 Mn2 36.90(13) . .
O3 Dy2 Mn2 100.73(12) . .
O15 Dy2 Mn2 43.13(12) . .
O4 Dy2 Mn2 165.78(15) . .
N2 Dy2 Mn2 116.0(2) . .
O11 Dy2 Mn2 38.70(11) . .
O8 Dy2 Dy1 108.5(2) . .
O6 Dy2 Dy1 94.81(14) . .
O10 Dy2 Dy1 97.88(13) . .
O3 Dy2 Dy1 39.78(12) . .
O15 Dy2 Dy1 40.19(13) . .
O4 Dy2 Dy1 104.81(14) . .
N2 Dy2 Dy1 177.0(2) . .
O11 Dy2 Dy1 41.60(11) . .
Mn2 Dy2 Dy1 61.03(2) . .
O1 Dy1 O3 107.74(19) . .
O1 Dy1 O15 140.59(19) . .
O3 Dy1 O15 74.55(19) . .
O1 Dy1 O14 82.4(2) . .
O3 Dy1 O14 150.29(18) . .
O15 Dy1 O14 80.17(19) . .
O1 Dy1 O16 82.3(2) . .
O3 Dy1 O16 137.12(19) . .
O15 Dy1 O16 123.67(19) . .
O14 Dy1 O16 70.82(19) . .
O1 Dy1 O11 80.06(18) . .
O3 Dy1 O11 78.67(17) . .
O15 Dy1 O11 61.51(17) . .
O14 Dy1 O11 75.67(17) . .
O16 Dy1 O11 143.79(19) . .
O1 Dy1 N1 72.7(2) . .
O3 Dy1 N1 71.0(2) . .
O15 Dy1 N1 138.9(2) . .
O14 Dy1 N1 138.1(2) . .
O16 Dy1 N1 72.9(2) . .
O11 Dy1 N1 129.8(2) . .
O1 Dy1 N5 148.4(2) . .
O3 Dy1 N5 83.0(2) . .
O15 Dy1 N5 70.5(2) . .
O14 Dy1 N5 103.1(2) . .
O16 Dy1 N5 70.7(2) . .
O11 Dy1 N5 131.6(2) . .
N1 Dy1 N5 83.7(3) . .
O1 Dy1 Mn2 103.48(14) . .
O3 Dy1 Mn2 94.84(13) . .
O15 Dy1 Mn2 38.50(12) . .
O14 Dy1 Mn2 55.45(13) . .
O16 Dy1 Mn2 123.98(14) . .
O11 Dy1 Mn2 34.16(12) . .
N1 Dy1 Mn2 162.57(16) . .
N5 Dy1 Mn2 105.12(19) . .
O1 Dy1 Mn1 68.83(13) . .
O3 Dy1 Mn1 172.69(13) . .
O15 Dy1 Mn1 112.31(13) . .
O14 Dy1 Mn1 36.87(12) . .
O16 Dy1 Mn1 37.25(15) . .
O11 Dy1 Mn1 106.59(11) . .
N1 Dy1 Mn1 101.74(17) . .
N5 Dy1 Mn1 96.75(18) . .
Mn2 Dy1 Mn1 92.28(2) . .
O1 Dy1 Dy2 115.73(13) . .
O3 Dy1 Dy2 41.02(13) . .
O15 Dy1 Dy2 41.42(12) . .
O14 Dy1 Dy2 109.29(13) . .
O16 Dy1 Dy2 161.97(16) . .
O11 Dy1 Dy2 46.77(12) . .
N1 Dy1 Dy2 111.68(17) . .
N5 Dy1 Dy2 92.14(18) . .
Mn2 Dy1 Dy2 53.89(2) . .
Mn1 Dy1 Dy2 146.163(16) . .
O17 Mn1 O17 180.000(1) 2_766 .
O17 Mn1 O14 92.8(2) 2_766 .
O17 Mn1 O14 87.2(2) . .
O17 Mn1 O14 87.2(2) 2_766 2_766
O17 Mn1 O14 92.8(2) . 2_766
O14 Mn1 O14 180.000(1) . 2_766
O17 Mn1 O16 93.1(2) 2_766 2_766
O17 Mn1 O16 86.9(2) . 2_766
O14 Mn1 O16 102.8(2) . 2_766
O14 Mn1 O16 77.2(2) 2_766 2_766
O17 Mn1 O16 86.9(2) 2_766 .
O17 Mn1 O16 93.1(2) . .
O14 Mn1 O16 77.2(2) . .
O14 Mn1 O16 102.8(2) 2_766 .
O16 Mn1 O16 180.0(3) 2_766 .
O17 Mn1 Dy1 103.33(16) 2_766 2_766
O17 Mn1 Dy1 76.68(16) . 2_766
O14 Mn1 Dy1 139.86(14) . 2_766
O14 Mn1 Dy1 40.14(14) 2_766 2_766
O16 Mn1 Dy1 40.75(14) 2_766 2_766
O16 Mn1 Dy1 139.25(14) . 2_766
O17 Mn1 Dy1 76.68(16) 2_766 .
O17 Mn1 Dy1 103.32(16) . .
O14 Mn1 Dy1 40.14(14) . .
O14 Mn1 Dy1 139.86(14) 2_766 .
O16 Mn1 Dy1 139.25(14) 2_766 .
O16 Mn1 Dy1 40.75(14) . .
Dy1 Mn1 Dy1 180.0 2_766 .
O13 Mn2 O10 92.7(2) . .
O13 Mn2 O11 176.7(2) . .
O10 Mn2 O11 88.2(2) . .
O13 Mn2 N4 87.3(3) . .
O10 Mn2 N4 176.8(3) . .
O11 Mn2 N4 92.0(2) . .
O13 Mn2 O15 112.9(2) . .
O10 Mn2 O15 85.9(2) . .
O11 Mn2 O15 70.3(2) . .
N4 Mn2 O15 91.1(2) . .
O13 Mn2 N3 96.5(2) . .
O10 Mn2 N3 78.7(2) . .
O11 Mn2 N3 80.5(2) . .
N4 Mn2 N3 104.5(3) . .
O15 Mn2 N3 147.4(2) . .
O13 Mn2 Dy2 127.68(18) . .
O10 Mn2 Dy2 45.77(18) . .
O11 Mn2 Dy2 54.76(14) . .
N4 Mn2 Dy2 132.30(19) . .
O15 Mn2 Dy2 48.62(14) . .
N3 Mn2 Dy2 102.33(17) . .
O13 Mn2 Dy1 140.11(17) . .
O10 Mn2 Dy1 110.79(18) . .
O11 Mn2 Dy1 41.94(14) . .
N4 Mn2 Dy1 67.51(19) . .
O15 Mn2 Dy1 41.80(14) . .
N3 Mn2 Dy1 118.87(18) . .
Dy2 Mn2 Dy1 65.08(2) . .
C1 O1 Dy1 137.7(5) . .
C12 O3 Dy1 139.6(5) . .
C12 O3 Dy2 118.4(5) . .
Dy1 O3 Dy2 99.20(19) . .
C11 O4 C13 116.6(7) . .
C11 O4 Dy2 116.8(4) . .
C13 O4 Dy2 126.3(6) . .
C14 O6 Dy2 142.8(6) . .
C25 O8 Dy2 148.3(7) . .
C20 O9 C19 116.5(8) . .
C27 O10 Mn2 117.7(5) . .
C27 O10 Dy2 132.2(5) . .
Mn2 O10 Dy2 97.3(2) . .
C30 O11 Mn2 113.6(4) . .
C30 O11 Dy1 126.0(4) . .
Mn2 O11 Dy1 103.9(2) . .
C30 O11 Dy2 126.8(4) . .
Mn2 O11 Dy2 86.54(17) . .
Dy1 O11 Dy2 91.64(17) . .
C33 O12 C32 116.9(7) . .
C38 O13 Mn2 124.1(5) . .
N4 O14 Mn1 135.8(4) . .
N4 O14 Dy1 121.2(4) . .
Mn1 O14 Dy1 103.0(2) . .
C40 O15 Mn2 119.8(5) . .
C40 O15 Dy1 115.4(5) . .
Mn2 O15 Dy1 99.7(2) . .
C40 O15 Dy2 128.8(5) . .
Mn2 O15 Dy2 88.25(18) . .
Dy1 O15 Dy2 98.39(18) . .
C43 O16 Mn1 117.1(5) . .
C43 O16 Dy1 118.2(6) . .
Mn1 O16 Dy1 102.0(2) . .
C1 O17 Mn1 130.4(6) 2_766 .
C6 N1 O2 111.4(7) . .
C6 N1 Dy1 133.9(6) . .
O2 N1 Dy1 112.3(5) . .
C26 N2 O7 109.0(8) . .
C26 N2 Dy2 128.9(7) . .
O7 N2 Dy2 121.0(6) . .
C31 N3 C28 111.5(7) . .
C31 N3 C29 110.9(7) . .
C28 N3 C29 111.5(7) . .
C31 N3 Mn2 118.4(5) . .
C28 N3 Mn2 99.8(5) . .
C29 N3 Mn2 104.1(5) . .
C39 N4 O14 117.9(6) . .
C39 N4 Mn2 126.4(6) . .
O14 N4 Mn2 115.6(4) . .
C41 N5 C44 107.3(9) . .
C41 N5 C42 111.8(9) . .
C44 N5 C42 111.3(8) . .
C41 N5 Dy1 108.2(5) . .
C44 N5 Dy1 115.0(7) . .
C42 N5 Dy1 103.3(6) . .
O1 C1 O17 124.1(8) . 2_766
O1 C1 C2 118.6(9) . .
O17 C1 C2 117.3(9) 2_766 .
C4 C2 C3 110.2(12) . .
C4 C2 C5 108.9(14) . .
C3 C2 C5 109.7(14) . .
C4 C2 C1 107.0(13) . .
C3 C2 C1 110.8(12) . .
C5 C2 C1 110.2(10) . .
N1 C6 C7 123.3(9) . .
C12 C7 C8 118.8(8) . .
C12 C7 C6 125.3(8) . .
C8 C7 C6 115.9(9) . .
C9 C8 C7 120.9(9) . .
C10 C9 C8 119.4(9) . .
C11 C10 C9 120.4(9) . .
C10 C11 O4 124.3(8) . .
C10 C11 C12 121.9(9) . .
O4 C11 C12 113.8(7) . .
O3 C12 C7 123.1(8) . .
O3 C12 C11 118.5(8) . .
C7 C12 C11 118.4(8) . .
O5 C14 O6 122.4(8) . .
O5 C14 C15 118.9(7) . .
O6 C14 C15 118.3(7) . .
C14 C15 C17 112.1(7) . .
C14 C15 C16 107.9(8) . .
C17 C15 C16 109.4(8) . .
C14 C15 C18 109.0(7) . .
C17 C15 C18 108.5(8) . .
C16 C15 C18 110.0(7) . .
O9 C20 C21 124.8(9) . .
O9 C20 C25 115.2(8) . .
C21 C20 C25 120.0(10) . .
C20 C21 C22 118.5(11) . .
C23 C22 C21 121.9(11) . .
C22 C23 C24 122.1(12) . .
C25 C24 C23 119.1(10) . .
C25 C24 C26 123.4(10) . .
C23 C24 C26 117.5(10) . .
O8 C25 C24 120.1(10) . .
O8 C25 C20 121.6(9) . .
C24 C25 C20 118.3(9) . .
N2 C26 C24 126.3(10) . .
O10 C27 C28 112.4(7) . .
N3 C28 C27 111.3(7) . .
N3 C29 C30 108.9(6) . .
O11 C30 C29 109.7(6) . .
O12 C33 C34 125.0(8) . .
O12 C33 C38 115.1(7) . .
C34 C33 C38 119.9(8) . .
C35 C34 C33 120.6(8) . .
C34 C35 C36 121.0(9) . .
C35 C36 C37 119.6(9) . .
C38 C37 C36 120.4(8) . .
C38 C37 C39 120.5(7) . .
C36 C37 C39 119.1(8) . .
O13 C38 C37 123.0(7) . .
O13 C38 C33 118.6(7) . .
C37 C38 C33 118.4(7) . .
N4 C39 C37 123.2(7) . .
O15 C40 C41 108.4(8) . .
N5 C41 C40 112.4(8) . .
N5 C42 C43 112.9(9) . .
O16 C43 C42 110.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy2 O8 2.179(6) .
Dy2 O6 2.273(5) .
Dy2 O10 2.305(6) .
Dy2 O3 2.381(5) .
Dy2 O15 2.395(5) .
Dy2 O4 2.463(5) .
Dy2 N2 2.491(8) .
Dy2 O11 2.611(5) .
Dy2 Mn2 3.1908(12) .
Dy2 Dy1 3.5818(7) .
Dy1 O1 2.261(6) .
Dy1 O3 2.322(5) .
Dy1 O15 2.337(5) .
Dy1 O14 2.348(5) .
Dy1 O16 2.368(5) .
Dy1 O11 2.379(5) .
Dy1 N1 2.497(7) .
Dy1 N5 2.558(8) .
Dy1 Mn2 3.4553(12) .
Dy1 Mn1 3.5492(5) .
Mn1 O17 2.171(6) 2_766
Mn1 O17 2.171(6) .
Mn1 O14 2.186(5) .
Mn1 O14 2.186(5) 2_766
Mn1 O16 2.196(6) 2_766
Mn1 O16 2.196(6) .
Mn1 Dy1 3.5492(5) 2_766
Mn2 O13 1.874(6) .
Mn2 O10 1.931(5) .
Mn2 O11 1.999(5) .
Mn2 N4 2.011(6) .
Mn2 O15 2.182(5) .
Mn2 N3 2.278(6) .
O1 C1 1.259(10) .
O2 N1 1.401(9) .
O3 C12 1.359(9) .
O4 C11 1.375(11) .
O4 C13 1.441(10) .
O5 C14 1.235(10) .
O6 C14 1.279(9) .
O7 N2 1.371(11) .
O8 C25 1.297(12) .
O9 C20 1.342(12) .
O9 C19 1.507(15) .
O10 C27 1.410(10) .
O11 C30 1.422(9) .
O12 C33 1.359(10) .
O12 C32 1.419(10) .
O13 C38 1.320(9) .
O14 N4 1.359(8) .
O15 C40 1.427(9) .
O16 C43 1.431(11) .
O17 C1 1.276(10) 2_766
N1 C6 1.292(11) .
N2 C26 1.336(13) .
N3 C31 1.451(11) .
N3 C28 1.472(11) .
N3 C29 1.483(11) .
N4 C39 1.255(10) .
N5 C41 1.469(14) .
N5 C44 1.483(13) .
N5 C42 1.481(12) .
C1 O17 1.276(10) 2_766
C1 C2 1.521(14) .
C2 C4 1.49(2) .
C2 C3 1.51(2) .
C2 C5 1.515(19) .
C6 C7 1.442(12) .
C7 C12 1.398(13) .
C7 C8 1.421(13) .
C8 C9 1.386(14) .
C9 C10 1.379(15) .
C10 C11 1.368(12) .
C11 C12 1.404(12) .
C14 C15 1.520(12) .
C15 C17 1.531(13) .
C15 C16 1.533(13) .
C15 C18 1.544(12) .
C20 C21 1.379(14) .
C20 C25 1.432(13) .
C21 C22 1.448(18) .
C22 C23 1.261(18) .
C23 C24 1.433(14) .
C24 C25 1.400(15) .
C24 C26 1.452(15) .
C27 C28 1.530(13) .
C29 C30 1.512(11) .
C33 C34 1.403(12) .
C33 C38 1.421(11) .
C34 C35 1.370(14) .
C35 C36 1.380(13) .
C36 C37 1.421(12) .
C37 C38 1.401(11) .
C37 C39 1.454(11) .
C40 C41 1.514(14) .
C42 C43 1.498(16) .
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
_platon_squeeze_void_content
1 0.000 0.000 0.500 476 102 ' '
