#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/73/4317351.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_4317351
loop_
_publ_author_name
'Mengyuan Li'
'Yanhua Lan'
'Ayuk M. Ako'
'Wolfgang Wernsdorfer'
'Christopher E. Anson'
'Gernot Buth'
'Annie K. Powell'
'Zheming Wang'
'Song Gao'
_publ_section_title
;
 A Family of 3d-4f Octa-Nuclear [MnIII4LnIII4] Wheels (Ln = Sm, Gd, Tb,
 Dy, Ho, Er, and Y): Synthesis, Structure, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11587
_journal_page_last               11594
_journal_paper_doi               10.1021/ic101754g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C68 H140 Mn4 N4 O40 Y4'
_chemical_formula_weight         2229.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 126.544(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.996(4)
_cell_length_b                   8.6973(11)
_cell_length_c                   33.580(3)
_cell_measurement_temperature    150(2)
_cell_volume                     9384.5(19)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_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      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18080
_diffrn_reflns_theta_full        21.95
_diffrn_reflns_theta_max         21.95
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.049
_exptl_absorpt_correction_T_max  0.9415
_exptl_absorpt_correction_T_min  0.5407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            pinkish-brown
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.480
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1245P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2038
_reflns_number_gt                3930
_reflns_number_total             5716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101754g_si_001_7.cif
_cod_data_source_block           7Y
_cod_original_cell_volume        9384.5(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4317351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.12149(3) 0.09000(11) 0.32057(4) 0.0371(3) Uani 1 1 d . . .
Y2 Y 0.01661(3) 0.31878(11) 0.37881(4) 0.0382(3) Uani 1 1 d . . .
Mn1 Mn 0.08823(5) 0.21057(17) 0.20753(6) 0.0361(4) Uani 1 1 d . . .
Mn2 Mn 0.10995(5) 0.19887(17) 0.41307(6) 0.0361(4) Uani 1 1 d . . .
N1 N 0.1393(3) 0.3718(10) 0.2183(3) 0.040(2) Uani 1 1 d . . .
C1 C 0.1161(3) 0.5039(12) 0.1839(4) 0.038(3) Uani 1 1 d . . .
H1A H 0.1296 0.5345 0.1681 0.046 Uiso 1 1 calc R . .
H1B H 0.1170 0.5930 0.2029 0.046 Uiso 1 1 calc R . .
C2 C 0.0713(4) 0.4586(12) 0.1444(4) 0.045(3) Uani 1 1 d . . .
H2A H 0.0544 0.5515 0.1269 0.054 Uiso 1 1 calc R . .
H2B H 0.0698 0.3905 0.1197 0.054 Uiso 1 1 calc R . .
O1 O 0.0551(2) 0.3805(7) 0.1670(3) 0.0366(17) Uani 1 1 d . . .
C3 C 0.1611(3) 0.4184(12) 0.2711(4) 0.043(3) Uani 1 1 d . . .
H3A H 0.1766 0.5151 0.2776 0.051 Uiso 1 1 calc R . .
H3B H 0.1813 0.3378 0.2932 0.051 Uiso 1 1 calc R . .
C4 C 0.1297(4) 0.4413(12) 0.2818(5) 0.048(3) Uani 1 1 d . . .
H4A H 0.1441 0.4677 0.3171 0.057 Uiso 1 1 calc R . .
H4B H 0.1106 0.5265 0.2613 0.057 Uiso 1 1 calc R . .
O2 O 0.1066(2) 0.3003(7) 0.2701(3) 0.0343(16) Uani 1 1 d . . .
C5 C 0.1650(4) 0.2881(12) 0.2082(5) 0.046(3) Uani 1 1 d . . .
H5A H 0.1477 0.2639 0.1723 0.055 Uiso 1 1 calc R . .
H5B H 0.1730 0.1891 0.2262 0.055 Uiso 1 1 calc R . .
C6 C 0.2051(4) 0.3680(14) 0.2219(5) 0.050(3) Uani 1 1 d . . .
H6A H 0.1979 0.4688 0.2049 0.060 Uiso 1 1 calc R . .
H6B H 0.2238 0.3867 0.2580 0.060 Uiso 1 1 calc R . .
C7 C 0.2275(4) 0.2719(17) 0.2072(6) 0.066(4) Uani 1 1 d . . .
H7A H 0.2099 0.2643 0.1706 0.080 Uiso 1 1 calc R . .
H7B H 0.2312 0.1667 0.2205 0.080 Uiso 1 1 calc R . .
C8 C 0.2698(5) 0.336(2) 0.2257(8) 0.101(6) Uani 1 1 d . . .
H8A H 0.2828 0.2686 0.2152 0.151 Uiso 1 1 calc R . .
H8B H 0.2876 0.3424 0.2620 0.151 Uiso 1 1 calc R . .
H8C H 0.2663 0.4392 0.2118 0.151 Uiso 1 1 calc R . .
N2 N 0.1360(3) 0.0347(10) 0.4809(3) 0.041(2) Uani 1 1 d . . .
C9 C 0.1567(4) -0.0902(15) 0.4722(5) 0.054(3) Uani 1 1 d . . .
H9A H 0.1848 -0.1087 0.5032 0.065 Uiso 1 1 calc R . .
H9B H 0.1405 -0.1864 0.4637 0.065 Uiso 1 1 calc R . .
C10 C 0.1605(5) -0.0538(16) 0.4327(5) 0.069(4) Uani 1 1 d . . .
H10A H 0.1863 0.0067 0.4470 0.083 Uiso 1 1 calc R . .
H10B H 0.1636 -0.1511 0.4199 0.083 Uiso 1 1 calc R . .
O3 O 0.1270(2) 0.0289(7) 0.3926(3) 0.0388(17) Uani 1 1 d . . .
C11 C 0.0976(3) -0.0199(13) 0.4729(5) 0.048(3) Uani 1 1 d . . .
H11A H 0.0889 0.0535 0.4876 0.058 Uiso 1 1 calc R . .
H11B H 0.1026 -0.1210 0.4891 0.058 Uiso 1 1 calc R . .
C12 C 0.0633(4) -0.0346(12) 0.4174(4) 0.046(3) Uani 1 1 d . . .
H12A H 0.0707 -0.1157 0.4031 0.055 Uiso 1 1 calc R . .
H12B H 0.0368 -0.0636 0.4115 0.055 Uiso 1 1 calc R . .
O4 O 0.0587(2) 0.1094(7) 0.3941(3) 0.0393(17) Uani 1 1 d . . .
C13 C 0.1649(4) 0.1131(15) 0.5288(5) 0.062(4) Uani 1 1 d . . .
H13A H 0.1506 0.2047 0.5296 0.074 Uiso 1 1 calc R . .
H13B H 0.1889 0.1502 0.5300 0.074 Uiso 1 1 calc R . .
C14 C 0.1817(5) 0.0180(18) 0.5758(5) 0.078(4) Uani 1 1 d . . .
H14A H 0.1582 -0.0126 0.5764 0.094 Uiso 1 1 calc R . .
H14B H 0.1948 -0.0769 0.5746 0.094 Uiso 1 1 calc R . .
C15 C 0.2136(7) 0.106(2) 0.6233(6) 0.113(7) Uani 1 1 d . . .
H15A H 0.2282 0.0326 0.6513 0.136 Uiso 1 1 calc R . .
H15B H 0.2346 0.1519 0.6201 0.136 Uiso 1 1 calc R . .
C16 C 0.1950(8) 0.229(3) 0.6346(9) 0.168(11) Uani 1 1 d . . .
H16A H 0.2170 0.2813 0.6651 0.253 Uiso 1 1 calc R . .
H16B H 0.1749 0.1837 0.6388 0.253 Uiso 1 1 calc R . .
H16C H 0.1809 0.3027 0.6072 0.253 Uiso 1 1 calc R . .
O5 O 0.0282(2) 0.1444(8) 0.1897(3) 0.0406(18) Uani 1 1 d . . .
C17 C 0.0219(4) 0.0719(12) 0.2181(5) 0.042(3) Uani 1 1 d . . .
H17 H -0.0058 0.0420 0.2046 0.051 Uiso 1 1 calc R . .
O6 O 0.0500(2) 0.0382(8) 0.2624(3) 0.0405(18) Uani 1 1 d . . .
O7 O 0.0845(2) 0.2652(8) 0.3378(3) 0.0381(17) Uani 1 1 d . . .
C18 C 0.0507(4) 0.3383(11) 0.3082(4) 0.039(3) Uani 1 1 d . . .
H18 H 0.0446 0.3692 0.2774 0.047 Uiso 1 1 calc R . .
O8 O 0.0248(2) 0.3729(8) 0.3160(3) 0.0392(18) Uani 1 1 d . . .
O9 O 0.1197(2) 0.0422(7) 0.2501(3) 0.0403(18) Uani 1 1 d . . .
C19 C 0.1228(4) -0.1021(12) 0.2327(5) 0.047(3) Uani 1 1 d . . .
H19A H 0.0949 -0.1415 0.2073 0.070 Uiso 1 1 calc R . .
H19B H 0.1377 -0.1750 0.2604 0.070 Uiso 1 1 calc R . .
H19C H 0.1381 -0.0895 0.2185 0.070 Uiso 1 1 calc R . .
O10 O 0.0887(2) 0.3668(8) 0.4278(3) 0.0431(19) Uani 1 1 d . . .
C20 C 0.1094(4) 0.5113(12) 0.4455(5) 0.049(3) Uani 1 1 d . . .
H20A H 0.1377 0.4955 0.4756 0.073 Uiso 1 1 calc R . .
H20B H 0.0941 0.5780 0.4530 0.073 Uiso 1 1 calc R . .
H20C H 0.1106 0.5599 0.4200 0.073 Uiso 1 1 calc R . .
O11 O 0.1699(2) 0.2662(8) 0.3791(3) 0.0457(19) Uani 1 1 d . . .
O12 O 0.1621(2) 0.3063(8) 0.4399(3) 0.0410(18) Uani 1 1 d . . .
C21 C 0.1805(4) 0.3253(12) 0.4192(5) 0.048(3) Uani 1 1 d . . .
C22 C 0.2195(4) 0.4263(13) 0.4469(5) 0.057(3) Uani 1 1 d . . .
H22A H 0.2443 0.3587 0.4646 0.068 Uiso 1 1 calc R . .
H22B H 0.2201 0.4862 0.4223 0.068 Uiso 1 1 calc R . .
C23 C 0.2227(5) 0.5354(16) 0.4834(6) 0.080(5) Uani 1 1 d . . .
H23A H 0.2487 0.5943 0.4996 0.120 Uiso 1 1 calc R . .
H23B H 0.2227 0.4775 0.5084 0.120 Uiso 1 1 calc R . .
H23C H 0.1990 0.6060 0.4661 0.120 Uiso 1 1 calc R . .
O13 O -0.0090(3) 0.1398(8) 0.4062(3) 0.0468(19) Uani 1 1 d . . .
O14 O -0.0775(3) 0.1015(8) 0.3498(3) 0.0458(19) Uani 1 1 d . . .
C24 C -0.0426(5) 0.0822(12) 0.3932(5) 0.050(3) Uani 1 1 d . . .
C25 C -0.0424(4) -0.0143(17) 0.4305(5) 0.068(4) Uani 1 1 d . . .
H25A H -0.0340 0.0512 0.4591 0.081 Uiso 1 1 calc R . .
H25B H -0.0211 -0.0958 0.4426 0.081 Uiso 1 1 calc R . .
C26 C -0.0839(6) -0.090(2) 0.4110(7) 0.104(6) Uani 1 1 d . . .
H26A H -0.0810 -0.1507 0.4374 0.156 Uiso 1 1 calc R . .
H26B H -0.0923 -0.1570 0.3830 0.156 Uiso 1 1 calc R . .
H26C H -0.1051 -0.0102 0.4000 0.156 Uiso 1 1 calc R . .
O15 O 0.1862(3) -0.0189(9) 0.3564(3) 0.053(2) Uani 1 1 d . . .
O16 O 0.1873(3) -0.2748(10) 0.3604(4) 0.069(3) Uani 1 1 d . . .
C27 C 0.2044(4) -0.1484(16) 0.3683(5) 0.052(3) Uani 1 1 d . . .
C28 C 0.2494(6) -0.159(2) 0.3969(9) 0.118(7) Uani 1 1 d . . .
H28A H 0.2566 -0.2331 0.3808 0.141 Uiso 1 1 calc R . .
H28B H 0.2609 -0.1981 0.4304 0.141 Uiso 1 1 calc R . .
C29 C 0.2695(9) 0.000(3) 0.4014(13) 0.206(15) Uani 1 1 d . . .
H29A H 0.2997 -0.0117 0.4207 0.309 Uiso 1 1 calc R . .
H29B H 0.2630 0.0732 0.4182 0.309 Uiso 1 1 calc R . .
H29C H 0.2584 0.0388 0.3683 0.309 Uiso 1 1 calc R . .
O17 O 0.0286(2) 0.4236(9) 0.4490(3) 0.0469(19) Uani 1 1 d . . .
O18 O 0.0233(3) 0.6817(10) 0.4473(4) 0.067(3) Uani 1 1 d . . .
C30 C 0.0339(4) 0.5544(16) 0.4702(5) 0.054(3) Uani 1 1 d . . .
C31 C 0.0543(5) 0.5514(17) 0.5249(5) 0.073(4) Uani 1 1 d . . .
H31A H 0.0479 0.4529 0.5338 0.087 Uiso 1 1 calc R . .
H31B H 0.0431 0.6360 0.5335 0.087 Uiso 1 1 calc R . .
C32 C 0.1010(6) 0.569(4) 0.5541(7) 0.160(12) Uani 1 1 d . . .
H32A H 0.1137 0.5685 0.5897 0.240 Uiso 1 1 calc R . .
H32B H 0.1074 0.6663 0.5452 0.240 Uiso 1 1 calc R . .
H32C H 0.1122 0.4834 0.5463 0.240 Uiso 1 1 calc R . .
O19 O 0.1110(2) -0.1819(8) 0.3147(3) 0.0455(19) Uani 1 1 d D . .
H19 H 0.136(2) -0.224(12) 0.328(4) 0.055 Uiso 1 1 d D . .
C33 C 0.0835(4) -0.2736(13) 0.3193(5) 0.058(3) Uani 1 1 d . . .
H33A H 0.0870 -0.3824 0.3150 0.087 Uiso 1 1 calc R . .
H33B H 0.0546 -0.2429 0.2938 0.087 Uiso 1 1 calc R . .
H33C H 0.0901 -0.2579 0.3522 0.087 Uiso 1 1 calc R . .
O20 O 0.0138(2) 0.5924(8) 0.3681(3) 0.0442(19) Uani 1 1 d D . .
H20 H 0.017(4) 0.592(13) 0.397(3) 0.053 Uiso 1 1 d D . .
C34 C -0.0120(4) 0.6778(13) 0.3236(5) 0.055(3) Uani 1 1 d . . .
H34A H -0.0059 0.7877 0.3307 0.082 Uiso 1 1 calc R . .
H34B H -0.0412 0.6589 0.3093 0.082 Uiso 1 1 calc R . .
H34C H -0.0066 0.6458 0.2999 0.082 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 0.0033 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'
Y Y -2.7962 3.5667 '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
O15 Y1 O2 115.1(3) . . ?
O15 Y1 O11 73.8(3) . . ?
O2 Y1 O11 79.6(2) . . ?
O15 Y1 O3 89.0(3) . . ?
O2 Y1 O3 139.1(2) . . ?
O11 Y1 O3 76.1(3) . . ?
O15 Y1 O6 141.7(3) . . ?
O2 Y1 O6 83.6(2) . . ?
O11 Y1 O6 144.5(2) . . ?
O3 Y1 O6 97.6(2) . . ?
O15 Y1 O9 78.8(3) . . ?
O2 Y1 O9 64.2(2) . . ?
O11 Y1 O9 118.4(3) . . ?
O3 Y1 O9 156.6(2) . . ?
O6 Y1 O9 80.7(2) . . ?
O15 Y1 O19 74.0(3) . . ?
O2 Y1 O19 139.9(3) . . ?
O11 Y1 O19 137.5(3) . . ?
O3 Y1 O19 76.5(2) . . ?
O6 Y1 O19 71.1(3) . . ?
O9 Y1 O19 81.0(2) . . ?
O15 Y1 O7 142.0(3) . . ?
O2 Y1 O7 75.6(2) . . ?
O11 Y1 O7 72.7(2) . . ?
O3 Y1 O7 66.0(2) . . ?
O6 Y1 O7 72.9(2) . . ?
O9 Y1 O7 133.8(2) . . ?
O19 Y1 O7 122.8(2) . . ?
O15 Y1 Mn1 106.5(2) . . ?
O2 Y1 Mn1 33.89(16) . . ?
O11 Y1 Mn1 108.6(2) . . ?
O3 Y1 Mn1 164.49(18) . . ?
O6 Y1 Mn1 69.76(18) . . ?
O9 Y1 Mn1 33.55(16) . . ?
O19 Y1 Mn1 106.5(2) . . ?
O7 Y1 Mn1 100.74(17) . . ?
O15 Y1 Mn2 110.2(2) . . ?
O2 Y1 Mn2 108.72(16) . . ?
O11 Y1 Mn2 63.88(19) . . ?
O3 Y1 Mn2 30.47(16) . . ?
O6 Y1 Mn2 92.90(18) . . ?
O9 Y1 Mn2 170.78(17) . . ?
O19 Y1 Mn2 103.31(18) . . ?
O7 Y1 Mn2 37.12(17) . . ?
Mn1 Y1 Mn2 137.71(5) . . ?
O17 Y2 O4 113.8(3) . . ?
O17 Y2 O13 74.5(3) . . ?
O4 Y2 O13 79.6(2) . . ?
O17 Y2 O10 78.0(3) . . ?
O4 Y2 O10 63.9(2) . . ?
O13 Y2 O10 119.1(3) . . ?
O17 Y2 O8 141.3(3) . . ?
O4 Y2 O8 83.5(2) . . ?
O13 Y2 O8 144.1(3) . . ?
O10 Y2 O8 79.9(2) . . ?
O17 Y2 O1 90.5(2) . 2 ?
O4 Y2 O1 139.4(2) . 2 ?
O13 Y2 O1 76.2(3) . 2 ?
O10 Y2 O1 156.6(2) . 2 ?
O8 Y2 O1 97.6(2) . 2 ?
O17 Y2 O20 73.9(3) . . ?
O4 Y2 O20 140.8(2) . . ?
O13 Y2 O20 136.8(3) . . ?
O10 Y2 O20 81.8(2) . . ?
O8 Y2 O20 71.8(2) . . ?
O1 Y2 O20 75.4(2) 2 . ?
O17 Y2 O5 143.7(3) . 2 ?
O4 Y2 O5 75.4(2) . 2 ?
O13 Y2 O5 73.0(3) . 2 ?
O10 Y2 O5 132.7(2) . 2 ?
O8 Y2 O5 72.3(2) . 2 ?
O1 Y2 O5 66.5(2) 2 2 ?
O20 Y2 O5 122.4(3) . 2 ?
O17 Y2 Mn2 105.2(2) . . ?
O4 Y2 Mn2 33.58(17) . . ?
O13 Y2 Mn2 108.53(19) . . ?
O10 Y2 Mn2 33.38(16) . . ?
O8 Y2 Mn2 69.56(18) . . ?
O1 Y2 Mn2 164.30(17) 2 . ?
O20 Y2 Mn2 107.63(18) . . ?
O5 Y2 Mn2 99.99(17) 2 . ?
O17 Y2 Mn1 111.71(19) . 2 ?
O4 Y2 Mn1 108.89(18) . 2 ?
O13 Y2 Mn1 63.8(2) . 2 ?
O10 Y2 Mn1 170.05(17) . 2 ?
O8 Y2 Mn1 92.75(18) . 2 ?
O1 Y2 Mn1 30.60(16) 2 2 ?
O20 Y2 Mn1 102.44(19) . 2 ?
O5 Y2 Mn1 37.59(17) 2 2 ?
Mn2 Y2 Mn1 137.42(5) . 2 ?
O17 Y2 H20 52.5(12) . . ?
O4 Y2 H20 144(3) . . ?
O13 Y2 H20 119.3(17) . . ?
O10 Y2 H20 80(3) . . ?
O8 Y2 H20 92.6(13) . . ?
O1 Y2 H20 77(3) 2 . ?
O20 Y2 H20 21.4(11) . . ?
O5 Y2 H20 137(2) 2 . ?
Mn2 Y2 H20 112(3) . . ?
Mn1 Y2 H20 107(3) 2 . ?
O9 Mn1 O1 176.4(3) . . ?
O9 Mn1 O2 80.8(3) . . ?
O1 Mn1 O2 96.7(3) . . ?
O9 Mn1 O14 91.5(3) . 2 ?
O1 Mn1 O14 91.2(3) . 2 ?
O2 Mn1 O14 171.2(3) . 2 ?
O9 Mn1 O5 97.6(3) . . ?
O1 Mn1 O5 79.9(3) . . ?
O2 Mn1 O5 92.9(3) . . ?
O14 Mn1 O5 92.4(3) 2 . ?
O9 Mn1 N1 102.7(3) . . ?
O1 Mn1 N1 79.3(3) . . ?
O2 Mn1 N1 81.7(3) . . ?
O14 Mn1 N1 95.9(3) 2 . ?
O5 Mn1 N1 157.8(3) . . ?
O9 Mn1 Y1 43.2(2) . . ?
O1 Mn1 Y1 133.5(2) . . ?
O2 Mn1 Y1 42.06(19) . . ?
O14 Mn1 Y1 132.1(2) 2 . ?
O5 Mn1 Y1 81.9(2) . . ?
N1 Mn1 Y1 107.1(2) . . ?
O9 Mn1 Y2 139.0(2) . 2 ?
O1 Mn1 Y2 39.3(2) . 2 ?
O2 Mn1 Y2 106.5(2) . 2 ?
O14 Mn1 Y2 82.2(2) 2 2 ?
O5 Mn1 Y2 42.81(19) . 2 ?
N1 Mn1 Y2 118.2(2) . 2 ?
Y1 Mn1 Y2 119.38(5) . 2 ?
O10 Mn2 O4 81.0(3) . . ?
O10 Mn2 O3 175.1(3) . . ?
O4 Mn2 O3 96.1(3) . . ?
O10 Mn2 O12 91.8(3) . . ?
O4 Mn2 O12 171.4(3) . . ?
O3 Mn2 O12 91.4(3) . . ?
O10 Mn2 O7 97.3(3) . . ?
O4 Mn2 O7 93.2(3) . . ?
O3 Mn2 O7 78.9(3) . . ?
O12 Mn2 O7 92.3(3) . . ?
O10 Mn2 N2 103.0(3) . . ?
O4 Mn2 N2 80.9(3) . . ?
O3 Mn2 N2 80.3(3) . . ?
O12 Mn2 N2 96.3(3) . . ?
O7 Mn2 N2 157.7(3) . . ?
O10 Mn2 Y2 43.1(2) . . ?
O4 Mn2 Y2 42.1(2) . . ?
O3 Mn2 Y2 132.6(2) . . ?
O12 Mn2 Y2 132.6(2) . . ?
O7 Mn2 Y2 82.16(19) . . ?
N2 Mn2 Y2 106.4(2) . . ?
O10 Mn2 Y1 138.5(2) . . ?
O4 Mn2 Y1 105.9(2) . . ?
O3 Mn2 Y1 38.6(2) . . ?
O12 Mn2 Y1 82.5(2) . . ?
O7 Mn2 Y1 42.41(18) . . ?
N2 Mn2 Y1 118.5(2) . . ?
Y2 Mn2 Y1 118.95(6) . . ?
C5 N1 C1 113.7(8) . . ?
C5 N1 C3 114.7(9) . . ?
C1 N1 C3 111.3(8) . . ?
C5 N1 Mn1 109.9(6) . . ?
C1 N1 Mn1 105.2(6) . . ?
C3 N1 Mn1 100.8(6) . . ?
N1 C1 C2 110.0(8) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C1 109.3(9) . . ?
O1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C2 O1 Mn1 114.0(6) . . ?
C2 O1 Y2 121.2(6) . 2 ?
Mn1 O1 Y2 110.1(3) . 2 ?
N1 C3 C4 109.6(9) . . ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 C3 108.1(8) . . ?
O2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C4 O2 Mn1 114.0(6) . . ?
C4 O2 Y1 129.0(7) . . ?
Mn1 O2 Y1 104.1(3) . . ?
N1 C5 C6 117.3(9) . . ?
N1 C5 H5A 108.0 . . ?
C6 C5 H5A 108.0 . . ?
N1 C5 H5B 108.0 . . ?
C6 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
C7 C6 C5 111.5(10) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 113.4(12) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 N2 C13 114.0(9) . . ?
C11 N2 C9 111.6(9) . . ?
C13 N2 C9 112.4(9) . . ?
C11 N2 Mn2 102.0(7) . . ?
C13 N2 Mn2 112.6(7) . . ?
C9 N2 Mn2 103.2(6) . . ?
C10 C9 N2 113.0(10) . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
N2 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O3 C10 C9 115.2(11) . . ?
O3 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
O3 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C10 O3 Mn2 113.0(7) . . ?
C10 O3 Y1 123.4(7) . . ?
Mn2 O3 Y1 111.0(3) . . ?
N2 C11 C12 109.4(9) . . ?
N2 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
N2 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
O4 C12 C11 108.9(8) . . ?
O4 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O4 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C12 O4 Mn2 114.3(6) . . ?
C12 O4 Y2 130.6(6) . . ?
Mn2 O4 Y2 104.3(3) . . ?
N2 C13 C14 116.7(11) . . ?
N2 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
N2 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C13 112.7(13) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 113.3(19) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O5 Mn1 126.5(7) . . ?
C17 O5 Y2 130.5(7) . 2 ?
Mn1 O5 Y2 99.6(3) . 2 ?
O6 C17 O5 124.2(10) . . ?
O6 C17 H17 117.9 . . ?
O5 C17 H17 117.9 . . ?
C17 O6 Y1 136.6(7) . . ?
C18 O7 Mn2 125.8(7) . . ?
C18 O7 Y1 130.2(7) . . ?
Mn2 O7 Y1 100.5(3) . . ?
O8 C18 O7 126.1(11) . . ?
O8 C18 H18 117.0 . . ?
O7 C18 H18 117.0 . . ?
C18 O8 Y2 135.3(7) . . ?
C19 O9 Mn1 123.4(7) . . ?
C19 O9 Y1 127.6(6) . . ?
Mn1 O9 Y1 103.2(3) . . ?
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 . . ?
C20 O10 Mn2 123.4(7) . . ?
C20 O10 Y2 127.8(6) . . ?
Mn2 O10 Y2 103.5(3) . . ?
O10 C20 H20A 109.5 . . ?
O10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O11 Y1 139.0(7) . . ?
C21 O12 Mn2 127.7(8) . . ?
O11 C21 O12 125.9(10) . . ?
O11 C21 C22 117.3(11) . . ?
O12 C21 C22 116.7(11) . . ?
C23 C22 C21 115.0(11) . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 O13 Y2 140.0(8) . . ?
C24 O14 Mn1 128.9(7) . 2 ?
O13 C24 O14 124.0(11) . . ?
O13 C24 C25 117.6(13) . . ?
O14 C24 C25 118.4(11) . . ?
C24 C25 C26 114.8(13) . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O15 Y1 141.5(8) . . ?
O16 C27 O15 125.5(11) . . ?
O16 C27 C28 113.2(13) . . ?
O15 C27 C28 121.1(14) . . ?
C27 C28 C29 111.8(18) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O17 Y2 141.4(8) . . ?
O18 C30 O17 123.3(11) . . ?
O18 C30 C31 119.9(12) . . ?
O17 C30 C31 116.8(12) . . ?
C30 C31 C32 110.6(12) . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O19 Y1 130.3(6) . . ?
C33 O19 H19 114(8) . . ?
Y1 O19 H19 106(8) . . ?
O19 C33 H33A 109.5 . . ?
O19 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O19 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O20 Y2 128.1(7) . . ?
C34 O20 H20 134(8) . . ?
Y2 O20 H20 82(7) . . ?
O20 C34 H34A 109.5 . . ?
O20 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O20 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Y1 O15 2.310(8) . ?
Y1 O2 2.318(7) . ?
Y1 O11 2.329(8) . ?
Y1 O3 2.357(7) . ?
Y1 O6 2.356(8) . ?
Y1 O9 2.361(7) . ?
Y1 O19 2.389(7) . ?
Y1 O7 2.421(7) . ?
Y1 Mn1 3.356(2) . ?
Y1 Mn2 3.5303(19) . ?
Y2 O17 2.294(8) . ?
Y2 O4 2.320(7) . ?
Y2 O13 2.332(8) . ?
Y2 O10 2.356(8) . ?
Y2 O8 2.368(7) . ?
Y2 O1 2.373(7) 2 ?
Y2 O20 2.400(7) . ?
Y2 O5 2.427(7) 2 ?
Y2 Mn2 3.3520(19) . ?
Y2 Mn1 3.521(2) 2 ?
Y2 H20 2.45(11) . ?
Mn1 O9 1.905(7) . ?
Mn1 O1 1.909(7) . ?
Mn1 O2 1.929(7) . ?
Mn1 O14 1.951(8) 2 ?
Mn1 O5 2.178(7) . ?
Mn1 N1 2.320(9) . ?
Mn1 Y2 3.521(2) 2 ?
Mn2 O10 1.897(7) . ?
Mn2 O4 1.913(7) . ?
Mn2 O3 1.917(7) . ?
Mn2 O12 1.948(7) . ?
Mn2 O7 2.167(7) . ?
Mn2 N2 2.343(9) . ?
N1 C5 1.457(13) . ?
N1 C1 1.495(14) . ?
N1 C3 1.494(14) . ?
C1 C2 1.517(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.427(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1 Y2 2.373(7) 2 ?
C3 C4 1.510(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.442(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.545(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.505(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N2 C11 1.471(14) . ?
N2 C13 1.473(16) . ?
N2 C9 1.499(14) . ?
C9 C10 1.457(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.406(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.525(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O4 1.428(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.538(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.53(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.47(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O5 C17 1.288(13) . ?
O5 Y2 2.427(7) 2 ?
C17 O6 1.254(14) . ?
C17 H17 0.9500 . ?
O7 C18 1.274(13) . ?
C18 O8 1.244(12) . ?
C18 H18 0.9500 . ?
O9 C19 1.421(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O10 C20 1.425(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O11 C21 1.257(14) . ?
O12 C21 1.289(14) . ?
C21 C22 1.529(17) . ?
C22 C23 1.494(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O13 C24 1.245(14) . ?
O14 C24 1.295(15) . ?
O14 Mn1 1.951(8) 2 ?
C24 C25 1.504(17) . ?
C25 C26 1.52(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O15 C27 1.270(14) . ?
O16 C27 1.238(15) . ?
C27 C28 1.45(2) . ?
C28 C29 1.56(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O17 C30 1.291(14) . ?
O18 C30 1.268(16) . ?
C30 C31 1.503(18) . ?
C31 C32 1.51(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O19 C33 1.440(13) . ?
O19 H19 0.89(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O20 C34 1.420(14) . ?
O20 H20 0.90(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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_site_symmetry_A
O19 H19 O16 0.89(4) 1.71(5) 2.596(12) 170(12) .
O20 H20 O18 0.90(4) 1.74(6) 2.572(12) 153(11) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139132764
