#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:41:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180273 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/59/7115994.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_7115994
loop_
_publ_author_name
'Yong Zheng'
'Yin-Yin Pan'
'Yan-Ping Ren'
'La-Sheng Long'
'Rong-Bin Huang'
'Lan-Sun Zheng'
_publ_section_title
;
 Reversible transformation between chiral and achiral Dy6Mo4 clusters
 through a symmetric operation
;
_journal_name_full               Chem.Commun.
_journal_page_first              14728
_journal_paper_doi               10.1039/C4cc07047J
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C56 H64 Dy6 Mo4 N4 O40, 2(C6 H15 N)'
_chemical_formula_sum            'C68 H132 Dy6 Mo4 N6 O58'
_chemical_formula_weight         3320.56
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-04-18
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr  9 2013 14:06:00, GUI svn.r4458)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.0866(14)
_cell_length_b                   22.0866(14)
_cell_length_c                   19.183(3)
_cell_measurement_temperature    123(2)
_cell_volume                     8104.1(15)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10621
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  0.1971
_exptl_absorpt_correction_T_min  0.1081
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4830
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.567
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         10621
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+4.0483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                10194
_reflns_number_total             10621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07047j2.cif
_cod_data_source_block           complex_IIb
_cod_original_cell_volume        8103.9(13)
_cod_database_code               7115994
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C11, C12, C13, C14, C15, C16
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C28) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.05
4.a Ternary CH refined with riding coordinates:
 C9(H9), C19(H19), N3(H3a)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C10(H10a,H10b), C18(H18a,H18b), C20(H20a,H20b), C33(H33a,H33b),
 C29(H29a,H29b)
4.c Me refined with riding coordinates:
 C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C26(H26a,H26b,H26c), C28(H28a,H28b,
 H28c), C34(H34a,H34b,H34c), C32(H32a,H32b,H32c), C30(H30a,H30b,H30c)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C31(H31)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z+2/3'
3 '-x+y, -x, z+1/3'
4 'y, x, -z'
5 'x-y, -y, -z+1/3'
6 '-x, -x+y, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy1 Dy 0.45367(2) -0.16894(2) 0.68311(2) 0.02371(10) Uani 1 1 d .
Dy2 Dy 0.63216(3) 0.0000 0.6667 0.02481(14) Uani 1 2 d S
Dy3 Dy 0.34577(3) -0.01812(2) 0.49843(3) 0.03540(13) Uani 1 1 d .
Dy4 Dy 0.26080(3) 0.0000 0.6667 0.0515(2) Uani 1 2 d S
Mo1 Mo 0.47758(4) -0.04044(4) 0.79279(4) 0.02402(17) Uani 1 1 d .
Mo2 Mo 0.32963(4) -0.12828(4) 0.62642(4) 0.02892(18) Uani 1 1 d .
N1 N 0.3491(4) -0.2616(4) 0.7406(4) 0.0298(18) Uani 1 1 d .
N2 N 0.3884(4) -0.0703(4) 0.4115(4) 0.0334(19) Uani 1 1 d .
C1 C 0.3925(5) -0.3339(5) 0.6352(5) 0.0231(18) Uani 1 1 d .
C2 C 0.4043(6) -0.3771(5) 0.5885(5) 0.034(2) Uani 1 1 d .
H2 H 0.4418 -0.3563 0.5561 0.040 Uiso 1 1 calc R
C3 C 0.3621(6) -0.4485(5) 0.5899(5) 0.035(2) Uani 1 1 d .
H3 H 0.3725 -0.4763 0.5598 0.043 Uiso 1 1 calc R
C4 C 0.3046(5) -0.4814(4) 0.6341(5) 0.030(2) Uani 1 1 d .
H4 H 0.2750 -0.5308 0.6334 0.036 Uiso 1 1 calc R
C5 C 0.2920(5) -0.4403(4) 0.6787(5) 0.028(2) Uani 1 1 d .
H5 H 0.2526 -0.4624 0.7087 0.034 Uiso 1 1 calc R
C6 C 0.3344(5) -0.3676(6) 0.6820(6) 0.036(2) Uani 1 1 d .
C7 C 0.3182(5) -0.3287(5) 0.7307(5) 0.029(2) Uani 1 1 d .
H7 H 0.2791 -0.3559 0.7600 0.034 Uiso 1 1 calc R
C8 C 0.3234(6) -0.2351(5) 0.7947(6) 0.038(2) Uani 1 1 d .
H8A H 0.2861 -0.2750 0.8208 0.046 Uiso 1 1 calc R
H8B H 0.3026 -0.2090 0.7731 0.046 Uiso 1 1 calc R
C9 C 0.3780(6) -0.1892(5) 0.8434(6) 0.040(3) Uani 1 1 d .
H9 H 0.3866 -0.2186 0.8771 0.048 Uiso 1 1 calc R
C10 C 0.3647(6) -0.1373(5) 0.8847(6) 0.043(3) Uani 1 1 d .
H10A H 0.3143 -0.1590 0.8958 0.052 Uiso 1 1 calc R
H10B H 0.3911 -0.1252 0.9290 0.052 Uiso 1 1 calc R
C11 C 0.3762(8) 0.0436(6) 0.3399(7) 0.060(4) Uani 1 1 d D
C12 C 0.3853(9) 0.1028(7) 0.2953(8) 0.084(6) Uani 1 1 d D
H12 H 0.3638 0.1289 0.3091 0.101 Uiso 1 1 calc R
C13 C 0.4227(10) 0.1205(6) 0.2365(9) 0.093(7) Uani 1 1 d D
H13 H 0.4264 0.1586 0.2101 0.111 Uiso 1 1 calc R
C14 C 0.4557(10) 0.0868(8) 0.2126(9) 0.087(6) Uani 1 1 d D
H14 H 0.4807 0.0996 0.1698 0.104 Uiso 1 1 calc R
C15 C 0.4513(8) 0.0318(6) 0.2540(7) 0.068(4) Uani 1 1 d D
H15 H 0.4754 0.0086 0.2387 0.081 Uiso 1 1 calc R
C16 C 0.4134(6) 0.0097(6) 0.3161(6) 0.048(3) Uani 1 1 d D
C17 C 0.4097(6) -0.0498(6) 0.3525(5) 0.042(3) Uani 1 1 d .
H17 H 0.4258 -0.0760 0.3273 0.050 Uiso 1 1 calc R
C18 C 0.3940(5) -0.1303(5) 0.4419(5) 0.032(2) Uani 1 1 d .
H18A H 0.4014 -0.1562 0.4039 0.039 Uiso 1 1 calc R
H18B H 0.4349 -0.1118 0.4735 0.039 Uiso 1 1 calc R
C19 C 0.3300(5) -0.1786(5) 0.4811(6) 0.037(2) Uani 1 1 d .
H19 H 0.2923 -0.2098 0.4479 0.044 Uiso 1 1 calc R
C20 C 0.3458(6) -0.2222(5) 0.5309(5) 0.037(2) Uani 1 1 d .
H20A H 0.3021 -0.2655 0.5434 0.044 Uiso 1 1 calc R
H20B H 0.3782 -0.2353 0.5089 0.044 Uiso 1 1 calc R
C21 C 0.5807(5) -0.0945(4) 0.5499(5) 0.027(2) Uani 1 1 d .
C22 C 0.5574(7) -0.1455(6) 0.4902(6) 0.049(3) Uani 1 1 d .
H22A H 0.5156 -0.1487 0.4686 0.073 Uiso 1 1 calc R
H22B H 0.5465 -0.1916 0.5075 0.073 Uiso 1 1 calc R
H22C H 0.5949 -0.1293 0.4555 0.073 Uiso 1 1 calc R
C23 C 0.6115(6) -0.1513(5) 0.7013(6) 0.040(2) Uani 1 1 d .
C24 C 0.6312(8) -0.2058(8) 0.6859(8) 0.068(4) Uani 1 1 d .
H24A H 0.6790 -0.1832 0.6676 0.101 Uiso 1 1 calc R
H24B H 0.5989 -0.2387 0.6513 0.101 Uiso 1 1 calc R
H24C H 0.6286 -0.2310 0.7289 0.101 Uiso 1 1 calc R
C25 C 0.3211(7) 0.1139(7) 0.5694(7) 0.055(3) Uani 1 1 d .
C26 C 0.3486(10) 0.1745(8) 0.5194(8) 0.081(5) Uani 1 1 d .
H26A H 0.3904 0.1796 0.4960 0.122 Uiso 1 1 calc R
H26B H 0.3607 0.2174 0.5451 0.122 Uiso 1 1 calc R
H26C H 0.3127 0.1658 0.4846 0.122 Uiso 1 1 calc R
C27 C 0.1768(8) -0.0593(10) 0.5169(11) 0.085(6) Uani 1 1 d .
C28 C 0.1097(10) -0.0837(13) 0.4753(11) 0.141(10) Uani 1 1 d U
H28A H 0.1146 -0.1002 0.4294 0.211 Uiso 1 1 calc R
H28B H 0.1009 -0.0447 0.4696 0.211 Uiso 1 1 calc R
H28C H 0.0705 -0.1219 0.5003 0.211 Uiso 1 1 calc R
O1 O 0.4362(3) -0.2664(3) 0.6349(4) 0.0313(15) Uani 1 1 d .
O2 O 0.4427(3) -0.1450(3) 0.8047(3) 0.0292(14) Uani 1 1 d .
O3 O 0.3860(3) -0.0769(3) 0.8449(3) 0.0323(16) Uani 1 1 d .
O4 O 0.3399(5) 0.0260(5) 0.3960(4) 0.056(2) Uani 1 1 d .
O5 O 0.3074(3) -0.1403(3) 0.5218(4) 0.0346(16) Uani 1 1 d .
O6 O 0.3773(3) -0.1805(3) 0.5922(3) 0.0281(14) Uani 1 1 d .
O7 O 0.5294(3) -0.0500(3) 0.7233(3) 0.0241(13) Uani 1 1 d .
O8 O 0.5362(4) -0.0058(4) 0.8602(4) 0.0368(16) Uani 1 1 d .
O9 O 0.4617(3) 0.0282(3) 0.7688(4) 0.0308(15) Uani 1 1 d .
O10 O 0.3071(3) -0.0599(4) 0.6158(4) 0.0369(16) Uani 1 1 d .
O11 O 0.2546(4) -0.1971(4) 0.6591(4) 0.0454(18) Uani 1 1 d .
O12 O 0.3911(3) -0.1041(3) 0.6955(3) 0.0292(14) Uani 1 1 d .
O13 O 0.5406(3) -0.1027(3) 0.5995(4) 0.0304(15) Uani 1 1 d .
O14 O 0.6427(4) -0.0412(4) 0.5502(4) 0.0403(17) Uani 1 1 d .
O15 O 0.5503(4) -0.1736(4) 0.7259(5) 0.0468(19) Uani 1 1 d .
O16 O 0.6538(4) -0.0894(4) 0.6930(5) 0.047(2) Uani 1 1 d .
O17 O 0.3332(4) 0.0661(4) 0.5635(5) 0.049(2) Uani 1 1 d .
O18 O 0.2849(6) 0.1136(5) 0.6230(6) 0.075(3) Uani 1 1 d .
O19 O 0.2259(5) -0.0568(5) 0.4884(5) 0.066(3) Uani 1 1 d .
O20 O 0.1795(5) -0.0362(7) 0.5809(7) 0.088(4) Uani 1 1 d .
C33 C 0.5221(15) -0.114(2) 0.9818(11) 0.156(14) Uani 1 1 d .
H33A H 0.5279 -0.0666 0.9781 0.187 Uiso 1 1 calc R
H33B H 0.4896 -0.1436 0.9448 0.187 Uiso 1 1 calc R
N3 N 0.6015(18) -0.1092(10) 0.9718(10) 0.181(14) Uani 1 1 d .
H3A H 0.6009 -0.1479 0.9918 0.217 Uiso 1 1 calc R
C29 C 0.6058(14) -0.1119(11) 0.8860(14) 0.122(8) Uani 1 1 d .
H29A H 0.5676 -0.1563 0.8670 0.146 Uiso 1 1 calc R
H29B H 0.6044 -0.0721 0.8639 0.146 Uiso 1 1 calc R
C31 C 0.6403(15) -0.0550(10) 1.0057(11) 0.139(11) Uani 1 1 d .
H31 H 0.6566 -0.0625 1.0489 0.167 Uiso 1 1 calc R
C34 C 0.4965(13) -0.1408(12) 1.0436(16) 0.137(10) Uani 1 1 d .
H34A H 0.4498 -0.1465 1.0487 0.205 Uiso 1 1 calc R
H34B H 0.5273 -0.1095 1.0801 0.205 Uiso 1 1 calc R
H34C H 0.4935 -0.1865 1.0480 0.205 Uiso 1 1 calc R
C32 C 0.6664(14) 0.0243(11) 0.9879(16) 0.143(11) Uani 1 1 d .
H32A H 0.7010 0.0544 1.0225 0.214 Uiso 1 1 calc R
H32B H 0.6266 0.0323 0.9885 0.214 Uiso 1 1 calc R
H32C H 0.6878 0.0352 0.9414 0.214 Uiso 1 1 calc R
C30 C 0.6664(16) -0.1073(13) 0.8778(16) 0.146(12) Uani 1 1 d .
H30A H 0.6758 -0.1080 0.8279 0.219 Uiso 1 1 calc R
H30B H 0.6664 -0.1469 0.9008 0.219 Uiso 1 1 calc R
H30C H 0.7029 -0.0635 0.8983 0.219 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'
Mo Mo -1.6832 0.6857 '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
Mo1 Dy1 Dy2 65.182(16) . .
Mo1 Dy1 Mo2 77.74(2) . .
Mo2 Dy1 Dy2 106.413(18) . .
N1 Dy1 Dy2 157.74(19) . .
N1 Dy1 Mo1 96.19(19) . .
N1 Dy1 Mo2 79.63(19) . .
O1 Dy1 Dy2 120.59(16) . .
O1 Dy1 Mo1 166.12(19) . .
O1 Dy1 Mo2 110.41(19) . .
O1 Dy1 N1 75.0(2) . .
O1 Dy1 O2 129.1(2) . .
O1 Dy1 O6 79.4(2) . .
O1 Dy1 O7 152.1(2) . .
O1 Dy1 O12 137.8(2) . .
O1 Dy1 O13 90.6(2) . .
O1 Dy1 O15 79.7(3) . .
O2 Dy1 Dy2 91.89(14) . .
O2 Dy1 Mo1 37.35(13) . .
O2 Dy1 Mo2 93.86(16) . .
O2 Dy1 N1 66.1(2) . .
O2 Dy1 O12 68.5(2) . .
O6 Dy1 Dy2 112.07(15) . .
O6 Dy1 Mo1 110.99(15) . .
O6 Dy1 Mo2 34.50(16) . .
O6 Dy1 N1 85.3(2) . .
O6 Dy1 O2 126.3(2) . .
O6 Dy1 O7 115.0(2) . .
O6 Dy1 O12 63.3(2) . .
O6 Dy1 O13 83.1(2) . .
O7 Dy1 Dy2 32.96(13) . .
O7 Dy1 Mo1 32.25(13) . .
O7 Dy1 Mo2 91.49(14) . .
O7 Dy1 N1 127.7(2) . .
O7 Dy1 O2 63.23(19) . .
O7 Dy1 O12 67.8(2) . .
O12 Dy1 Dy2 92.57(14) . .
O12 Dy1 Mo1 48.75(15) . .
O12 Dy1 Mo2 29.13(15) . .
O12 Dy1 N1 82.7(2) . .
O13 Dy1 Dy2 39.14(16) . .
O13 Dy1 Mo1 99.58(15) . .
O13 Dy1 Mo2 97.46(16) . .
O13 Dy1 N1 163.0(2) . .
O13 Dy1 O2 130.9(2) . .
O13 Dy1 O7 68.9(2) . .
O13 Dy1 O12 103.0(2) . .
O15 Dy1 Dy2 63.69(18) . .
O15 Dy1 Mo1 93.2(2) . .
O15 Dy1 Mo2 169.05(18) . .
O15 Dy1 N1 107.8(3) . .
O15 Dy1 O2 82.2(3) . .
O15 Dy1 O6 151.4(3) . .
O15 Dy1 O7 77.6(2) . .
O15 Dy1 O12 141.9(2) . .
O15 Dy1 O13 77.8(3) . .
Dy1 Dy2 Dy1 114.794(19) . 5_556
C21 Dy2 Dy1 116.45(17) . 5_556
C21 Dy2 Dy1 61.32(18) 5_556 5_556
C21 Dy2 Dy1 61.32(18) . .
C21 Dy2 Dy1 116.45(17) 5_556 .
C21 Dy2 C21 176.3(4) 5_556 .
O7 Dy2 Dy1 36.03(15) 5_556 5_556
O7 Dy2 Dy1 89.14(15) . 5_556
O7 Dy2 Dy1 89.14(16) 5_556 .
O7 Dy2 Dy1 36.03(15) . .
O7 Dy2 C21 94.8(2) 5_556 5_556
O7 Dy2 C21 94.8(2) . .
O7 Dy2 C21 82.3(2) . 5_556
O7 Dy2 C21 82.3(2) 5_556 .
O7 Dy2 O7 80.3(3) . 5_556
O7 Dy2 O13 79.3(2) . 5_556
O7 Dy2 O13 69.2(2) 5_556 5_556
O7 Dy2 O13 69.2(2) . .
O7 Dy2 O13 79.3(2) 5_556 .
O7 Dy2 O14 84.9(2) 5_556 .
O7 Dy2 O14 84.9(2) . 5_556
O7 Dy2 O14 121.0(2) 5_556 5_556
O7 Dy2 O14 121.0(2) . .
O7 Dy2 O16 93.6(3) . .
O7 Dy2 O16 155.1(2) 5_556 .
O7 Dy2 O16 93.6(3) 5_556 5_556
O7 Dy2 O16 155.1(2) . 5_556
O13 Dy2 Dy1 115.05(15) 5_556 .
O13 Dy2 Dy1 36.46(14) 5_556 5_556
O13 Dy2 Dy1 36.46(14) . .
O13 Dy2 Dy1 115.05(15) . 5_556
O13 Dy2 C21 151.5(2) 5_556 .
O13 Dy2 C21 25.7(2) . .
O13 Dy2 C21 25.7(2) 5_556 5_556
O13 Dy2 C21 151.5(2) . 5_556
O13 Dy2 O13 138.6(3) 5_556 .
O14 Dy2 Dy1 110.14(17) . 5_556
O14 Dy2 Dy1 87.51(15) 5_556 5_556
O14 Dy2 Dy1 87.51(15) . .
O14 Dy2 Dy1 110.14(17) 5_556 .
O14 Dy2 C21 156.0(2) . 5_556
O14 Dy2 C21 156.0(2) 5_556 .
O14 Dy2 C21 26.4(2) . .
O14 Dy2 C21 26.4(2) 5_556 5_556
O14 Dy2 O13 52.0(2) . .
O14 Dy2 O13 144.4(2) . 5_556
O14 Dy2 O13 144.4(2) 5_556 .
O14 Dy2 O13 52.0(2) 5_556 5_556
O14 Dy2 O14 147.6(3) 5_556 .
O16 Dy2 Dy1 168.9(2) 5_556 .
O16 Dy2 Dy1 72.71(18) . .
O16 Dy2 Dy1 72.71(18) 5_556 5_556
O16 Dy2 Dy1 168.9(2) . 5_556
O16 Dy2 C21 108.4(3) 5_556 .
O16 Dy2 C21 74.1(3) . .
O16 Dy2 C21 74.1(3) 5_556 5_556
O16 Dy2 C21 108.4(3) . 5_556
O16 Dy2 O13 133.8(3) 5_556 .
O16 Dy2 O13 75.9(2) . .
O16 Dy2 O13 75.9(2) 5_556 5_556
O16 Dy2 O13 133.8(3) . 5_556
O16 Dy2 O14 77.5(3) . .
O16 Dy2 O14 82.1(3) 5_556 .
O16 Dy2 O14 77.5(3) 5_556 5_556
O16 Dy2 O14 82.1(3) . 5_556
O16 Dy2 O16 101.2(4) . 5_556
Mo1 Dy3 Dy4 105.56(2) 5_556 .
Mo2 Dy3 Dy4 65.221(19) . .
Mo2 Dy3 Mo1 78.30(2) . 5_556
N2 Dy3 Dy4 159.1(2) . .
N2 Dy3 Mo1 74.09(17) . 5_556
N2 Dy3 Mo2 94.7(2) . .
O3 Dy3 Dy4 110.23(16) 5_556 .
O3 Dy3 Mo1 35.11(15) 5_556 5_556
O3 Dy3 Mo2 111.89(14) 5_556 .
O3 Dy3 N2 81.8(2) 5_556 .
O3 Dy3 O5 127.8(2) 5_556 .
O3 Dy3 O9 63.7(2) 5_556 5_556
O3 Dy3 O10 115.5(2) 5_556 .
O4 Dy3 Dy4 123.8(3) . .
O4 Dy3 Mo1 109.7(3) . 5_556
O4 Dy3 Mo2 163.2(2) . .
O4 Dy3 N2 74.2(3) . .
O4 Dy3 O3 79.5(3) . 5_556
O4 Dy3 O5 125.8(3) . .
O4 Dy3 O9 136.7(3) . 5_556
O4 Dy3 O10 154.3(3) . .
O4 Dy3 O17 93.8(3) . .
O4 Dy3 O19 77.6(4) . .
O5 Dy3 Dy4 92.48(17) . .
O5 Dy3 Mo1 94.58(16) . 5_556
O5 Dy3 Mo2 37.51(16) . .
O5 Dy3 N2 66.9(3) . .
O9 Dy3 Dy4 91.41(16) 5_556 .
O9 Dy3 Mo1 29.10(15) 5_556 5_556
O9 Dy3 Mo2 49.27(15) 5_556 .
O9 Dy3 N2 78.5(2) 5_556 .
O9 Dy3 O5 69.6(2) 5_556 .
O9 Dy3 O10 67.9(2) 5_556 .
O10 Dy3 Dy4 33.21(16) . .
O10 Dy3 Mo1 92.17(16) . 5_556
O10 Dy3 Mo2 32.01(16) . .
O10 Dy3 N2 126.5(3) . .
O10 Dy3 O5 62.9(2) . .
O17 Dy3 Dy4 39.0(2) . .
O17 Dy3 Mo1 97.05(18) . 5_556
O17 Dy3 Mo2 100.0(2) . .
O17 Dy3 N2 161.0(3) . .
O17 Dy3 O3 81.5(3) . 5_556
O17 Dy3 O5 131.4(3) . .
O17 Dy3 O9 102.1(2) . 5_556
O17 Dy3 O10 69.6(3) . .
O19 Dy3 Dy4 65.7(2) . .
O19 Dy3 Mo1 171.1(3) . 5_556
O19 Dy3 Mo2 96.0(3) . .
O19 Dy3 N2 113.5(3) . .
O19 Dy3 O3 147.3(3) . 5_556
O19 Dy3 O5 84.7(3) . .
O19 Dy3 O9 145.0(3) . 5_556
O19 Dy3 O10 79.6(3) . .
O19 Dy3 O17 77.0(3) . .
Dy3 Dy4 Dy3 114.77(2) 5_556 .
C25 Dy4 Dy3 117.5(2) . 5_556
C25 Dy4 Dy3 117.5(2) 5_556 .
C25 Dy4 Dy3 60.6(3) . .
C25 Dy4 Dy3 60.6(3) 5_556 5_556
C25 Dy4 C25 177.0(5) 5_556 .
O10 Dy4 Dy3 90.32(18) . 5_556
O10 Dy4 Dy3 35.97(19) 5_556 5_556
O10 Dy4 Dy3 90.32(18) 5_556 .
O10 Dy4 Dy3 35.97(19) . .
O10 Dy4 C25 82.9(3) 5_556 .
O10 Dy4 C25 94.9(3) . .
O10 Dy4 C25 94.9(3) 5_556 5_556
O10 Dy4 C25 82.9(3) . 5_556
O10 Dy4 O10 83.6(3) 5_556 .
O10 Dy4 O17 69.9(3) 5_556 5_556
O10 Dy4 O17 80.0(3) . 5_556
O10 Dy4 O17 69.9(3) . .
O10 Dy4 O17 80.0(3) 5_556 .
O10 Dy4 O18 121.6(3) 5_556 5_556
O10 Dy4 O18 85.3(3) . 5_556
O10 Dy4 O18 85.3(3) 5_556 .
O10 Dy4 O18 121.6(3) . .
O10 Dy4 O20 89.4(4) 5_556 5_556
O10 Dy4 O20 158.1(4) . 5_556
O10 Dy4 O20 89.4(4) . .
O10 Dy4 O20 158.1(4) 5_556 .
O17 Dy4 Dy3 36.56(18) . .
O17 Dy4 Dy3 36.56(18) 5_556 5_556
O17 Dy4 Dy3 115.44(17) 5_556 .
O17 Dy4 Dy3 115.44(17) . 5_556
O17 Dy4 C25 25.0(3) . .
O17 Dy4 C25 25.0(3) 5_556 5_556
O17 Dy4 C25 152.7(3) 5_556 .
O17 Dy4 C25 152.7(3) . 5_556
O17 Dy4 O17 139.4(3) 5_556 .
O18 Dy4 Dy3 111.6(2) . 5_556
O18 Dy4 Dy3 87.2(3) 5_556 5_556
O18 Dy4 Dy3 87.2(3) . .
O18 Dy4 Dy3 111.6(2) 5_556 .
O18 Dy4 C25 155.2(3) . 5_556
O18 Dy4 C25 155.2(3) 5_556 .
O18 Dy4 C25 26.8(3) . .
O18 Dy4 C25 26.8(3) 5_556 5_556
O18 Dy4 O17 145.5(3) 5_556 .
O18 Dy4 O17 51.7(3) . .
O18 Dy4 O17 145.5(3) . 5_556
O18 Dy4 O17 51.7(3) 5_556 5_556
O18 Dy4 O18 145.6(5) 5_556 .
O20 Dy4 Dy3 165.4(3) . 5_556
O20 Dy4 Dy3 72.3(3) 5_556 5_556
O20 Dy4 Dy3 165.4(3) 5_556 .
O20 Dy4 Dy3 72.3(3) . .
O20 Dy4 C25 77.0(4) . .
O20 Dy4 C25 104.8(4) 5_556 .
O20 Dy4 C25 77.0(4) 5_556 5_556
O20 Dy4 C25 104.8(4) . 5_556
O20 Dy4 O17 129.3(4) 5_556 .
O20 Dy4 O17 78.1(4) . .
O20 Dy4 O17 129.3(4) . 5_556
O20 Dy4 O17 78.1(4) 5_556 5_556
O20 Dy4 O18 78.2(4) 5_556 .
O20 Dy4 O18 80.8(4) . .
O20 Dy4 O18 80.8(4) 5_556 5_556
O20 Dy4 O18 78.2(4) . 5_556
O20 Dy4 O20 104.0(6) 5_556 .
Dy1 Mo1 Dy3 128.92(3) . 5_556
O2 Mo1 Dy1 46.02(18) . .
O2 Mo1 Dy3 117.57(18) . 5_556
O3 Mo1 Dy1 105.63(18) . .
O3 Mo1 Dy3 42.61(19) . 5_556
O3 Mo1 O2 76.1(3) . .
O7 Mo1 Dy1 44.87(19) . .
O7 Mo1 Dy3 145.74(19) . 5_556
O7 Mo1 O2 81.7(3) . .
O7 Mo1 O3 150.2(3) . .
O8 Mo1 Dy1 127.9(2) . .
O8 Mo1 Dy3 100.7(2) . 5_556
O8 Mo1 O2 101.1(3) . .
O8 Mo1 O3 100.7(3) . .
O8 Mo1 O7 102.9(3) . .
O8 Mo1 O9 104.0(3) . .
O9 Mo1 Dy1 122.9(2) . .
O9 Mo1 Dy3 41.4(2) . 5_556
O9 Mo1 O2 150.0(3) . .
O9 Mo1 O3 83.3(3) . .
O9 Mo1 O7 108.1(3) . .
Dy3 Mo2 Dy1 127.53(3) . .
O5 Mo2 Dy1 116.3(2) . .
O5 Mo2 Dy3 46.26(19) . .
O6 Mo2 Dy1 41.18(18) . .
O6 Mo2 Dy3 106.26(18) . .
O6 Mo2 O5 76.5(3) . .
O10 Mo2 Dy1 146.1(2) . .
O10 Mo2 Dy3 44.7(2) . .
O10 Mo2 O5 81.5(3) . .
O10 Mo2 O6 150.8(3) . .
O11 Mo2 Dy1 101.2(3) . .
O11 Mo2 Dy3 128.2(3) . .
O11 Mo2 O5 100.4(3) . .
O11 Mo2 O6 99.3(3) . .
O11 Mo2 O10 103.5(3) . .
O11 Mo2 O12 104.4(3) . .
O12 Mo2 Dy1 42.1(2) . .
O12 Mo2 Dy3 122.7(2) . .
O12 Mo2 O5 150.0(3) . .
O12 Mo2 O6 82.9(3) . .
O12 Mo2 O10 108.5(3) . .
C7 N1 Dy1 128.6(6) . .
C7 N1 C8 118.7(8) . .
C8 N1 Dy1 112.5(6) . .
C17 N2 Dy3 128.2(8) . .
C17 N2 C18 119.9(10) . .
C18 N2 Dy3 111.6(6) . .
C2 C1 C6 117.6(9) . .
O1 C1 C2 118.8(8) . .
O1 C1 C6 123.5(8) . .
C3 C2 C1 120.6(10) . .
C2 C3 C4 122.0(9) . .
C5 C4 C3 117.9(8) . .
C4 C5 C6 123.1(9) . .
C5 C6 C1 118.6(10) . .
C5 C6 C7 119.7(9) . .
C7 C6 C1 121.7(9) . .
N1 C7 C6 129.4(9) . .
N1 C8 C9 112.8(9) . .
C8 C9 C10 116.6(10) . .
C8 C9 O2 109.3(8) . .
O2 C9 C10 104.5(7) . .
O3 C10 C9 109.4(8) . .
C16 C11 C12 114.4(14) . .
O4 C11 C12 122.6(15) . .
O4 C11 C16 122.9(10) . .
C13 C12 C11 122.3(16) . .
C12 C13 C14 123.2(13) . .
C13 C14 C15 117.3(16) . .
C16 C15 C14 123.4(17) . .
C11 C16 C17 122.1(11) . .
C15 C16 C11 119.3(13) . .
C15 C16 C17 118.6(13) . .
N2 C17 C16 128.1(12) . .
C19 C18 N2 111.2(9) . .
C18 C19 C20 109.8(9) . .
O5 C19 C18 110.2(8) . .
O5 C19 C20 107.1(9) . .
O6 C20 C19 107.4(7) . .
C22 C21 Dy2 176.0(8) . .
O13 C21 Dy2 60.5(5) . .
O13 C21 C22 121.2(9) . .
O13 C21 O14 118.9(8) . .
O14 C21 Dy2 58.6(5) . .
O14 C21 C22 119.8(9) . .
O15 C23 C24 116.1(10) . .
O16 C23 C24 120.4(11) . .
O16 C23 O15 123.5(10) . .
C26 C25 Dy4 176.1(10) . .
O17 C25 Dy4 60.4(7) . .
O17 C25 C26 123.1(14) . .
O17 C25 O18 118.0(13) . .
O18 C25 Dy4 57.7(7) . .
O18 C25 C26 118.9(12) . .
O19 C27 C28 118.6(18) . .
O19 C27 O20 123.0(14) . .
O20 C27 C28 118.2(15) . .
C1 O1 Dy1 141.6(6) . .
Mo1 O2 Dy1 96.6(2) . .
C9 O2 Dy1 120.7(6) . .
C9 O2 Mo1 120.0(5) . .
Mo1 O3 Dy3 102.3(3) . 5_556
C10 O3 Dy3 139.8(6) . 5_556
C10 O3 Mo1 116.1(6) . .
C11 O4 Dy3 135.3(8) . .
Mo2 O5 Dy3 96.2(2) . .
C19 O5 Dy3 122.0(6) . .
C19 O5 Mo2 119.1(6) . .
Mo2 O6 Dy1 104.3(2) . .
C20 O6 Dy1 140.1(6) . .
C20 O6 Mo2 114.0(6) . .
Dy2 O7 Dy1 111.0(2) . .
Mo1 O7 Dy1 102.9(3) . .
Mo1 O7 Dy2 146.0(3) . .
Mo1 O9 Dy3 109.5(3) . 5_556
Dy4 O10 Dy3 110.8(3) . .
Mo2 O10 Dy3 103.2(3) . .
Mo2 O10 Dy4 145.9(4) . .
Mo2 O12 Dy1 108.7(3) . .
Dy1 O13 Dy2 104.4(3) . .
C21 O13 Dy1 154.6(5) . .
C21 O13 Dy2 93.9(5) . .
C21 O14 Dy2 95.0(5) . .
C23 O15 Dy1 131.9(7) . .
C23 O16 Dy2 128.1(7) . .
Dy3 O17 Dy4 104.4(3) . .
C25 O17 Dy3 153.3(9) . .
C25 O17 Dy4 94.6(9) . .
C25 O18 Dy4 95.5(7) . .
C27 O19 Dy3 144.5(11) . .
C27 O20 Dy4 133.4(9) . .
C34 C33 N3 108.8(17) . .
C29 N3 C33 100.6(19) . .
C31 N3 C33 101(2) . .
C31 N3 C29 122(2) . .
C30 C29 N3 101(2) . .
N3 C31 C32 130(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Dy2 3.8541(6) .
Dy1 Mo1 3.3557(9) .
Dy1 Mo2 3.4575(10) .
Dy1 N1 2.452(8) .
Dy1 O1 2.191(6) .
Dy1 O2 2.431(7) .
Dy1 O6 2.350(6) .
Dy1 O7 2.429(6) .
Dy1 O12 2.449(6) .
Dy1 O13 2.365(6) .
Dy1 O15 2.336(8) .
Dy2 Dy1 3.8541(6) 5_556
Dy2 C21 2.880(9) 5_556
Dy2 C21 2.880(9) .
Dy2 O7 2.246(6) 5_556
Dy2 O7 2.246(6) .
Dy2 O13 2.511(6) .
Dy2 O13 2.511(6) 5_556
Dy2 O14 2.468(8) 5_556
Dy2 O14 2.468(8) .
Dy2 O16 2.306(7) 5_556
Dy2 O16 2.306(7) .
Dy3 Dy4 3.8533(8) .
Dy3 Mo1 3.4464(9) 5_556
Dy3 Mo2 3.3477(10) .
Dy3 N2 2.466(9) .
Dy3 O3 2.388(7) 5_556
Dy3 O4 2.226(8) .
Dy3 O5 2.433(7) .
Dy3 O9 2.418(7) 5_556
Dy3 O10 2.421(8) .
Dy3 O17 2.370(8) .
Dy3 O19 2.348(9) .
Dy4 Dy3 3.8533(8) 5_556
Dy4 C25 2.870(14) .
Dy4 C25 2.870(14) 5_556
Dy4 O10 2.258(7) 5_556
Dy4 O10 2.258(6) .
Dy4 O17 2.504(9) .
Dy4 O17 2.504(9) 5_556
Dy4 O18 2.438(11) 5_556
Dy4 O18 2.438(11) .
Dy4 O20 2.266(10) .
Dy4 O20 2.266(10) 5_556
Mo1 Dy3 3.4464(9) 5_556
Mo1 O2 2.049(6) .
Mo1 O3 2.028(6) .
Mo1 O7 1.837(6) .
Mo1 O8 1.715(7) .
Mo1 O9 1.778(6) .
Mo2 O5 2.051(7) .
Mo2 O6 2.021(7) .
Mo2 O10 1.823(7) .
Mo2 O11 1.712(8) .
Mo2 O12 1.777(7) .
N1 C7 1.300(12) .
N1 C8 1.439(13) .
N2 C17 1.222(13) .
N2 C18 1.508(13) .
C1 C2 1.425(13) .
C1 C6 1.432(14) .
C1 O1 1.311(11) .
C2 C3 1.375(14) .
C3 C4 1.391(15) .
C4 C5 1.374(13) .
C5 C6 1.399(13) .
C6 C7 1.429(15) .
C8 C9 1.459(16) .
C9 C10 1.538(14) .
C9 O2 1.466(11) .
C10 O3 1.399(13) .
C11 C12 1.490(18) .
C11 C16 1.44(2) .
C11 O4 1.280(17) .
C12 C13 1.34(3) .
C13 C14 1.35(3) .
C14 C15 1.41(2) .
C15 C16 1.398(19) .
C16 C17 1.454(17) .
C18 C19 1.480(14) .
C19 C20 1.515(16) .
C19 O5 1.413(12) .
C20 O6 1.440(10) .
C21 C22 1.505(13) .
C21 O13 1.249(11) .
C21 O14 1.284(12) .
C23 C24 1.500(16) .
C23 O15 1.276(14) .
C23 O16 1.221(13) .
C25 C26 1.50(2) .
C25 O17 1.216(14) .
C25 O18 1.300(17) .
C27 C28 1.52(2) .
C27 O19 1.192(18) .
C27 O20 1.32(2) .
O3 Dy3 2.388(7) 5_556
O9 Dy3 2.418(7) 5_556
C33 N3 1.71(4) .
C33 C34 1.32(3) .
N3 C29 1.65(3) .
N3 C31 1.25(3) .
C29 C30 1.30(3) .
C31 C32 1.58(3) .
