#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:41:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180273 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/59/7115993.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_7115993
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 H16 N)'
_chemical_formula_sum            'C68 H132 Dy6 Mo4 N6 O58'
_chemical_formula_weight         3320.55
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.9687(2)
_cell_length_b                   21.9687(2)
_cell_length_c                   19.0989(3)
_cell_measurement_temperature    133(2)
_cell_volume                     7982.66(16)
_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      133.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.826
_exptl_absorpt_coefficient_mu    4.708
_exptl_absorpt_correction_T_max  0.2568
_exptl_absorpt_correction_T_min  0.2193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED'
_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    2.072
_exptl_crystal_description       block
_exptl_crystal_F_000             4830
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.002(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10454
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0454P)²+8.1328P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9516
_reflns_number_total             10454
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc07047j2.cif
_cod_data_source_block           complex_IIa
_cod_original_cell_volume        7982.66(19)
_cod_database_code               7115993
#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 distances
 C29-C31 = C31-C33
 2.5 with sigma of 0.02
 N3-C29 = N3-C31 = N3-C33
 1.46 with sigma of 0.02
 C29-C30 = C31-C32 = C33-C34
 1.54 with sigma of 0.02
 N3-C32 = N3-C34
 2.55 with sigma of 0.02
3. Rigid bond restraints
 C1, C6
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.01
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O15 \\sim C23: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.005
N3 \\sim C33 \\sim C31 \\sim C32 \\sim N3 \\sim C29 \\sim C33 \\sim C34: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(N3) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C9(H9), C19(H19), N3(H3a)
5.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), C31(H31a,H31b)
5.c Me refined with riding coordinates:
 C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C28(H28a,H28b,H28c), C30(H30a,H30b,
 H30c), C34(H34a,H34b,H34c), C32(H32a,H32b,H32c)
5.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)
5.e Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c)
;
_shelx_estimated_absorpt_t_max   0.332
_shelx_estimated_absorpt_t_min   0.290
_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.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.65148(3) 1.63371(3) -0.16839(3) 0.04809(17) Uani 1 1 d . . .
Dy2 Dy 0.73786(4) 1.73786(4) 0.0000 0.0713(3) Uani 1 2 d S T P
Dy3 Dy 0.54476(3) 1.37477(3) 0.01652(3) 0.02789(12) Uani 1 1 d . . .
Dy4 Dy 0.36539(3) 1.36539(3) 0.0000 0.03164(17) Uani 1 2 d S T P
Mo1 Mo 0.66829(5) 1.53988(5) -0.04040(5) 0.0345(2) Uani 1 1 d . . .
Mo2 Mo 0.52017(5) 1.47865(5) 0.12666(5) 0.0300(2) Uani 1 1 d . . .
N1 N 0.6087(6) 1.5387(6) -0.2545(5) 0.049(3) Uani 1 1 d . . .
N2 N 0.6518(5) 1.3884(5) 0.0731(5) 0.032(2) Uani 1 1 d . . .
C1 C 0.6204(10) 1.6644(11) -0.3292(9) 0.077(4) Uani 1 1 d . U .
C2 C 0.6154(13) 1.7169(13) -0.3697(11) 0.113(9) Uani 1 1 d . . .
H2 H 0.6368 1.7642 -0.3539 0.136 Uiso 1 1 calc R U .
C3 C 0.5800(15) 1.6977(17) -0.4303(15) 0.125(8) Uani 1 1 d . U .
H3 H 0.5817 1.7335 -0.4594 0.150 Uiso 1 1 calc R U .
C4 C 0.5431(14) 1.6326(16) -0.4517(11) 0.121(8) Uani 1 1 d . U .
H4 H 0.5157 1.6233 -0.4929 0.145 Uiso 1 1 calc R U .
C5 C 0.5418(13) 1.5731(14) -0.4154(9) 0.114(9) Uani 1 1 d . . .
H5 H 0.5162 1.5259 -0.4315 0.136 Uiso 1 1 calc R U .
C6 C 0.5851(10) 1.5950(11) -0.3509(7) 0.074(5) Uani 1 1 d . U .
C7 C 0.5850(8) 1.5379(9) -0.3161(6) 0.064(4) Uani 1 1 d . . .
H7 H 0.5654 1.4947 -0.3409 0.076 Uiso 1 1 calc R U .
C8 C 0.6015(7) 1.4729(7) -0.2262(6) 0.048(3) Uani 1 1 d . . .
H8A H 0.5943 1.4402 -0.2651 0.058 Uiso 1 1 calc R U .
H8B H 0.5599 1.4501 -0.1951 0.058 Uiso 1 1 calc R U .
C9 C 0.6665(7) 1.4879(7) -0.1855(6) 0.045(3) Uani 1 1 d . . .
H9 H 0.7048 1.4949 -0.2186 0.053 Uiso 1 1 calc R U .
C10 C 0.6523(7) 1.4301(7) -0.1356(6) 0.043(3) Uani 1 1 d . . .
H10A H 0.6205 1.3839 -0.1574 0.051 Uiso 1 1 calc R U .
H10B H 0.6967 1.4316 -0.1228 0.051 Uiso 1 1 calc R U .
C11 C 0.6078(6) 1.2717(5) -0.0322(5) 0.030(2) Uani 1 1 d . . .
C12 C 0.5961(6) 1.2165(6) -0.0777(5) 0.036(3) Uani 1 1 d . . .
H12 H 0.5579 1.1985 -0.1096 0.043 Uiso 1 1 calc R U .
C13 C 0.6394(7) 1.1888(6) -0.0762(6) 0.046(3) Uani 1 1 d . . .
H13 H 0.6297 1.1504 -0.1060 0.056 Uiso 1 1 calc R U .
C14 C 0.6967(6) 1.2149(7) -0.0326(6) 0.041(3) Uani 1 1 d . . .
H14 H 0.7267 1.1953 -0.0333 0.050 Uiso 1 1 calc R U .
C15 C 0.7099(6) 1.2674(6) 0.0103(6) 0.035(3) Uani 1 1 d . . .
H15 H 0.7498 1.2853 0.0401 0.042 Uiso 1 1 calc R U .
C16 C 0.6654(6) 1.2978(5) 0.0127(5) 0.031(2) Uani 1 1 d . . .
C17 C 0.6843(5) 1.3540(6) 0.0621(6) 0.033(2) Uani 1 1 d . . .
H17 H 0.7252 1.3672 0.0894 0.040 Uiso 1 1 calc R U .
C18 C 0.6782(7) 1.4431(7) 0.1262(6) 0.046(3) Uani 1 1 d . . .
H18A H 0.6964 1.4896 0.1038 0.055 Uiso 1 1 calc R U .
H18B H 0.7172 1.4432 0.1523 0.055 Uiso 1 1 calc R U .
C19 C 0.6189(7) 1.4289(7) 0.1756(6) 0.043(3) Uani 1 1 d . . .
H19 H 0.6112 1.3902 0.2083 0.052 Uiso 1 1 calc R U .
C20 C 0.6350(9) 1.4955(8) 0.2192(7) 0.060(4) Uani 1 1 d . . .
H20A H 0.6104 1.4817 0.2648 0.072 Uiso 1 1 calc R U .
H20B H 0.6861 1.5247 0.2279 0.072 Uiso 1 1 calc R U .
C21 C 0.6790(10) 1.7926(9) -0.0950(11) 0.079(5) Uani 1 1 d . . .
C22 C 0.6540(13) 1.8251(10) -0.1472(13) 0.125(9) Uani 1 1 d . . .
H22A H 0.6029 1.7961 -0.1523 0.188 Uiso 1 1 calc R U .
H22B H 0.6765 1.8286 -0.1924 0.188 Uiso 1 1 calc R U .
H22C H 0.6659 1.8722 -0.1313 0.188 Uiso 1 1 calc R U .
C23 C 0.8212(11) 1.7599(13) -0.1512(15) 0.110(6) Uani 1 1 d . U .
C24 C 0.8905(11) 1.7979(15) -0.1874(16) 0.186(16) Uani 1 1 d . . .
H24A H 0.8864 1.7780 -0.2342 0.279 Uiso 1 1 calc R U .
H24B H 0.9256 1.7930 -0.1602 0.279 Uiso 1 1 calc R U .
H24C H 0.9049 1.8478 -0.1914 0.279 Uiso 1 1 calc R U .
C25 C 0.4144(6) 1.3206(6) -0.1174(6) 0.037(3) Uani 1 1 d . . .
C26 C 0.4424(9) 1.2984(10) -0.1790(9) 0.080(5) Uani 1 1 d . . .
H26A H 0.4042 1.2552 -0.1995 0.120 Uiso 1 1 calc R U .
H26B H 0.4798 1.2899 -0.1629 0.120 Uiso 1 1 calc R U .
H26C H 0.4612 1.3358 -0.2143 0.120 Uiso 1 1 calc R U .
C27 C 0.3886(12) 1.2354(10) 0.0344(10) 0.090(6) Uani 1 1 d . . .
C28 C 0.3628(9) 1.1576(7) 0.0193(10) 0.077(5) Uani 1 1 d . . .
H28A H 0.4017 1.1483 0.0257 0.116 Uiso 1 1 calc R U .
H28B H 0.3458 1.1467 -0.0291 0.116 Uiso 1 1 calc R U .
H28C H 0.3245 1.1281 0.0515 0.116 Uiso 1 1 calc R U .
O1 O 0.6572(6) 1.6847(6) -0.2717(5) 0.074(3) Uani 1 1 d . . .
O2 O 0.6887(4) 1.5497(5) -0.1449(4) 0.047(2) Uani 1 1 d . . .
O3 O 0.6206(4) 1.4395(4) -0.0756(3) 0.0323(16) Uani 1 1 d . . .
O4 O 0.5628(4) 1.2940(4) -0.0312(4) 0.0391(18) Uani 1 1 d . . .
O5 O 0.5558(4) 1.4088(4) 0.1379(4) 0.0360(17) Uani 1 1 d . . .
O6 O 0.6108(4) 1.5335(4) 0.1791(4) 0.043(2) Uani 1 1 d . . .
O7 O 0.6900(4) 1.6309(4) -0.0511(5) 0.049(2) Uani 1 1 d . . .
O8 O 0.7429(5) 1.5460(5) -0.0073(4) 0.051(2) Uani 1 1 d . . .
O9 O 0.6073(4) 1.5030(4) 0.0284(3) 0.0317(15) Uani 1 1 d . . .
O10 O 0.4691(4) 1.4178(4) 0.0579(3) 0.0303(16) Uani 1 1 d . . .
O11 O 0.4630(5) 1.4552(5) 0.1943(4) 0.047(2) Uani 1 1 d . . .
O12 O 0.5347(4) 1.5625(4) 0.1029(4) 0.0313(16) Uani 1 1 d . . .
O13 O 0.6646(5) 1.7308(5) -0.1043(6) 0.066(3) Uani 1 1 d . . .
O14 O 0.7158(8) 1.8271(6) -0.0417(9) 0.109(5) Uani 1 1 d . . .
O15 O 0.7716(6) 1.7100(7) -0.1811(7) 0.094(4) Uani 1 1 d . U .
O16 O 0.8187(6) 1.7790(8) -0.0867(10) 0.121(6) Uani 1 1 d . . .
O17 O 0.4559(4) 1.3519(4) -0.0664(4) 0.044(2) Uani 1 1 d . . .
O18 O 0.3553(4) 1.3142(4) -0.1172(5) 0.047(2) Uani 1 1 d . . .
O19 O 0.4502(5) 1.2740(5) 0.0630(7) 0.075(3) Uani 1 1 d . . .
O20 O 0.3387(8) 1.2531(6) 0.0261(7) 0.101(4) Uani 1 1 d . . .
C33 C 0.397(2) 1.285(2) 0.2272(19) 0.262(11) Uani 1 1 d D U .
H33A H 0.3954 1.3264 0.2077 0.314 Uiso 1 1 calc R U .
H33B H 0.4401 1.2873 0.2102 0.314 Uiso 1 1 calc R U .
C29 C 0.465(2) 1.362(2) 0.3182(19) 0.271(13) Uani 1 1 d D U .
H29A H 0.4983 1.3740 0.2786 0.325 Uiso 1 1 calc R U .
H29B H 0.4529 1.3998 0.3229 0.325 Uiso 1 1 calc R U .
N3 N 0.400(2) 1.2915(18) 0.3073(18) 0.266(10) Uani 1 1 d D U .
H3A H 0.4067 1.2535 0.3283 0.319 Uiso 1 1 calc R U .
C30 C 0.4960(18) 1.3542(18) 0.3835(18) 0.178(13) Uani 1 1 d D U .
H30A H 0.5364 1.3996 0.3967 0.267 Uiso 1 1 calc R U .
H30B H 0.5115 1.3198 0.3764 0.267 Uiso 1 1 calc R U .
H30C H 0.4607 1.3379 0.4208 0.267 Uiso 1 1 calc R U .
C31 C 0.338(2) 1.290(2) 0.337(2) 0.278(12) Uani 1 1 d D U .
H31A H 0.3385 1.2845 0.3880 0.333 Uiso 1 1 calc R U .
H31B H 0.2957 1.2478 0.3181 0.333 Uiso 1 1 calc R U .
C34 C 0.336(2) 1.221(2) 0.1997(19) 0.266(12) Uani 1 1 d D U .
H34A H 0.3165 1.2331 0.1593 0.399 Uiso 1 1 calc R U .
H34B H 0.3001 1.1996 0.2361 0.399 Uiso 1 1 calc R U .
H34C H 0.3512 1.1880 0.1852 0.399 Uiso 1 1 calc R U .
C32 C 0.333(2) 1.357(2) 0.320(2) 0.280(12) Uani 1 1 d D U .
H32A H 0.2851 1.3472 0.3308 0.420 Uiso 1 1 calc R U .
H32B H 0.3421 1.3680 0.2699 0.420 Uiso 1 1 calc R U .
H32C H 0.3669 1.3962 0.3479 0.420 Uiso 1 1 calc R U .
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 65.24(2) . .
Mo1 Dy1 Mo2 78.75(2) . 4_465
Mo2 Dy1 Dy2 105.96(2) 4_465 .
N1 Dy1 Dy2 158.9(2) . .
N1 Dy1 Mo1 94.5(2) . .
N1 Dy1 Mo2 73.9(2) . 4_465
O1 Dy1 Dy2 123.4(3) . .
O1 Dy1 Mo1 163.4(3) . .
O1 Dy1 Mo2 109.4(3) . 4_465
O1 Dy1 N1 74.7(4) . .
O1 Dy1 O2 126.3(3) . .
O1 Dy1 O6 79.3(3) . 4_465
O1 Dy1 O7 154.2(4) . .
O1 Dy1 O12 136.2(4) . 4_465
O1 Dy1 O13 93.1(4) . .
O1 Dy1 O15 77.8(5) . .
O2 Dy1 Dy2 92.5(2) . .
O2 Dy1 Mo1 37.22(19) . .
O2 Dy1 Mo2 94.36(19) . 4_465
O2 Dy1 N1 66.6(3) . .
O2 Dy1 O7 63.1(3) . .
O2 Dy1 O12 69.3(2) . 4_465
O6 Dy1 Dy2 110.90(19) 4_465 .
O6 Dy1 Mo1 112.10(17) 4_465 .
O6 Dy1 Mo2 34.73(18) 4_465 4_465
O6 Dy1 N1 81.4(3) 4_465 .
O6 Dy1 O2 127.1(3) 4_465 .
O6 Dy1 O7 115.6(2) 4_465 .
O6 Dy1 O12 63.3(2) 4_465 4_465
O7 Dy1 Dy2 33.15(19) . .
O7 Dy1 Mo1 32.09(19) . .
O7 Dy1 Mo2 92.31(18) . 4_465
O7 Dy1 N1 126.4(3) . .
O7 Dy1 O12 68.4(2) . 4_465
O12 Dy1 Dy2 92.23(17) 4_465 .
O12 Dy1 Mo1 49.88(16) 4_465 .
O12 Dy1 Mo2 28.98(16) 4_465 4_465
O12 Dy1 N1 77.8(3) 4_465 .
O13 Dy1 Dy2 39.2(3) . .
O13 Dy1 Mo1 100.3(3) . .
O13 Dy1 Mo2 97.4(2) . 4_465
O13 Dy1 N1 161.1(4) . .
O13 Dy1 O2 131.7(3) . .
O13 Dy1 O6 82.2(3) . 4_465
O13 Dy1 O7 69.7(3) . .
O13 Dy1 O12 102.9(3) . 4_465
O15 Dy1 Dy2 67.3(4) . .
O15 Dy1 Mo1 94.9(3) . .
O15 Dy1 Mo2 172.4(4) . 4_465
O15 Dy1 N1 111.0(4) . .
O15 Dy1 O2 82.8(4) . .
O15 Dy1 O6 149.7(4) . 4_465
O15 Dy1 O7 80.1(4) . .
O15 Dy1 O12 144.8(4) . 4_465
O15 Dy1 O13 79.6(4) . .
Dy1 Dy2 Dy1 114.18(3) 4_465 .
C21 Dy2 Dy1 61.4(4) 4_465 4_465
C21 Dy2 Dy1 117.4(3) . 4_465
C21 Dy2 Dy1 117.4(3) 4_465 .
C21 Dy2 Dy1 61.4(4) . .
C21 Dy2 C21 178.1(7) 4_465 .
O7 Dy2 Dy1 89.7(2) 4_465 .
O7 Dy2 Dy1 35.6(2) . .
O7 Dy2 Dy1 89.7(2) . 4_465
O7 Dy2 Dy1 35.6(2) 4_465 4_465
O7 Dy2 C21 83.4(4) . 4_465
O7 Dy2 C21 95.2(5) 4_465 4_465
O7 Dy2 C21 95.2(5) . .
O7 Dy2 C21 83.4(4) 4_465 .
O7 Dy2 O7 82.4(4) 4_465 .
O7 Dy2 O13 80.2(3) 4_465 .
O7 Dy2 O13 69.1(3) . .
O7 Dy2 O13 69.1(3) 4_465 4_465
O7 Dy2 O13 80.2(3) . 4_465
O7 Dy2 O14 122.1(5) 4_465 4_465
O7 Dy2 O14 86.3(4) . 4_465
O7 Dy2 O14 86.3(4) 4_465 .
O7 Dy2 O14 122.1(5) . .
O7 Dy2 O16 87.9(5) . .
O7 Dy2 O16 158.2(5) 4_465 .
O7 Dy2 O16 87.9(5) 4_465 4_465
O7 Dy2 O16 158.2(5) . 4_465
O13 Dy2 Dy1 36.2(2) . .
O13 Dy2 Dy1 115.3(2) 4_465 .
O13 Dy2 Dy1 115.3(2) . 4_465
O13 Dy2 Dy1 36.1(2) 4_465 4_465
O13 Dy2 C21 152.5(4) . 4_465
O13 Dy2 C21 152.5(4) 4_465 .
O13 Dy2 C21 26.1(5) . .
O13 Dy2 C21 26.1(5) 4_465 4_465
O13 Dy2 O13 139.0(4) 4_465 .
O14 Dy2 Dy1 88.1(4) . .
O14 Dy2 Dy1 88.1(4) 4_465 4_465
O14 Dy2 Dy1 111.7(3) . 4_465
O14 Dy2 Dy1 111.7(3) 4_465 .
O14 Dy2 C21 154.4(5) . 4_465
O14 Dy2 C21 154.4(5) 4_465 .
O14 Dy2 C21 26.9(4) . .
O14 Dy2 C21 26.9(4) 4_465 4_465
O14 Dy2 O13 145.0(4) . 4_465
O14 Dy2 O13 53.0(5) 4_465 4_465
O14 Dy2 O13 145.0(4) 4_465 .
O14 Dy2 O13 53.0(5) . .
O14 Dy2 O14 143.9(8) . 4_465
O16 Dy2 Dy1 164.4(5) 4_465 .
O16 Dy2 Dy1 71.4(4) . .
O16 Dy2 Dy1 71.4(4) 4_465 4_465
O16 Dy2 Dy1 164.4(5) . 4_465
O16 Dy2 C21 103.0(6) . 4_465
O16 Dy2 C21 78.1(5) 4_465 4_465
O16 Dy2 C21 103.0(6) 4_465 .
O16 Dy2 C21 78.1(5) . .
O16 Dy2 O13 128.4(5) 4_465 .
O16 Dy2 O13 78.2(5) . .
O16 Dy2 O13 128.4(5) . 4_465
O16 Dy2 O13 78.2(5) 4_465 4_465
O16 Dy2 O14 76.3(6) 4_465 .
O16 Dy2 O14 82.4(5) . .
O16 Dy2 O14 76.3(6) . 4_465
O16 Dy2 O14 82.4(5) 4_465 4_465
O16 Dy2 O16 107.3(8) . 4_465
Mo1 Dy3 Dy4 106.06(2) . .
Mo2 Dy3 Dy4 65.030(19) . .
Mo2 Dy3 Mo1 77.92(2) . .
N2 Dy3 Dy4 158.4(2) . .
N2 Dy3 Mo1 79.0(2) . .
N2 Dy3 Mo2 96.4(2) . .
O3 Dy3 Dy4 111.56(17) . .
O3 Dy3 Mo1 34.87(18) . .
O3 Dy3 Mo2 111.46(17) . .
O3 Dy3 N2 84.9(3) . .
O3 Dy3 O5 127.0(3) . .
O3 Dy3 O9 63.5(2) . .
O3 Dy3 O10 115.2(2) . .
O3 Dy3 O17 83.5(3) . .
O4 Dy3 Dy4 121.00(19) . .
O4 Dy3 Mo1 110.7(2) . .
O4 Dy3 Mo2 165.4(2) . .
O4 Dy3 N2 74.5(3) . .
O4 Dy3 O3 79.6(3) . .
O4 Dy3 O5 128.2(3) . .
O4 Dy3 O9 137.9(3) . .
O4 Dy3 O10 152.5(3) . .
O4 Dy3 O17 90.8(3) . .
O4 Dy3 O19 80.0(3) . .
O5 Dy3 Dy4 92.09(18) . .
O5 Dy3 Mo1 94.17(19) . .
O5 Dy3 Mo2 37.59(16) . .
O5 Dy3 N2 66.4(3) . .
O5 Dy3 O9 69.1(2) . .
O5 Dy3 O10 63.0(2) . .
O9 Dy3 Dy4 92.29(16) . .
O9 Dy3 Mo1 28.92(16) . .
O9 Dy3 Mo2 49.13(16) . .
O9 Dy3 N2 82.4(3) . .
O10 Dy3 Dy4 33.28(16) . .
O10 Dy3 Mo1 91.44(17) . .
O10 Dy3 Mo2 31.76(16) . .
O10 Dy3 N2 127.5(3) . .
O10 Dy3 O9 67.7(2) . .
O17 Dy3 Dy4 38.78(19) . .
O17 Dy3 Mo1 98.3(2) . .
O17 Dy3 Mo2 99.71(17) . .
O17 Dy3 N2 162.8(3) . .
O17 Dy3 O5 130.8(3) . .
O17 Dy3 O9 103.6(2) . .
O17 Dy3 O10 69.3(2) . .
O19 Dy3 Dy4 65.0(2) . .
O19 Dy3 Mo1 169.0(2) . .
O19 Dy3 Mo2 92.1(3) . .
O19 Dy3 N2 107.0(3) . .
O19 Dy3 O3 152.6(4) . .
O19 Dy3 O5 80.3(4) . .
O19 Dy3 O9 141.2(3) . .
O19 Dy3 O10 77.6(3) . .
O19 Dy3 O17 78.6(4) . .
Dy3 Dy4 Dy3 114.92(2) . 4_465
C25 Dy4 Dy3 62.1(2) 4_465 4_465
C25 Dy4 Dy3 116.7(2) . 4_465
C25 Dy4 Dy3 62.1(2) . .
C25 Dy4 Dy3 116.7(2) 4_465 .
C25 Dy4 C25 178.2(5) . 4_465
O10 Dy4 Dy3 35.91(16) . .
O10 Dy4 Dy3 35.91(17) 4_465 4_465
O10 Dy4 Dy3 89.68(18) 4_465 .
O10 Dy4 Dy3 89.69(18) . 4_465
O10 Dy4 C25 82.8(3) . 4_465
O10 Dy4 C25 82.8(3) 4_465 .
O10 Dy4 C25 95.8(3) 4_465 4_465
O10 Dy4 C25 95.8(3) . .
O10 Dy4 O10 81.4(4) . 4_465
O10 Dy4 O17 69.5(2) 4_465 4_465
O10 Dy4 O17 80.6(3) 4_465 .
O10 Dy4 O17 69.5(2) . .
O10 Dy4 O17 80.6(3) . 4_465
O10 Dy4 O18 120.9(2) 4_465 4_465
O10 Dy4 O18 84.3(3) . 4_465
O10 Dy4 O18 84.3(3) 4_465 .
O10 Dy4 O18 120.9(2) . .
O10 Dy4 O20 95.3(4) 4_465 4_465
O10 Dy4 O20 95.3(4) . .
O10 Dy4 O20 156.9(4) 4_465 .
O10 Dy4 O20 156.9(4) . 4_465
O17 Dy4 Dy3 116.17(19) . 4_465
O17 Dy4 Dy3 36.38(17) . .
O17 Dy4 Dy3 116.17(19) 4_465 .
O17 Dy4 Dy3 36.38(17) 4_465 4_465
O17 Dy4 C25 152.3(3) 4_465 .
O17 Dy4 C25 26.4(3) . .
O17 Dy4 C25 26.4(3) 4_465 4_465
O17 Dy4 C25 152.3(3) . 4_465
O17 Dy4 O17 140.4(4) 4_465 .
O18 Dy4 Dy3 109.82(19) 4_465 .
O18 Dy4 Dy3 87.41(18) 4_465 4_465
O18 Dy4 Dy3 109.82(19) . 4_465
O18 Dy4 Dy3 87.41(18) . .
O18 Dy4 C25 25.4(3) 4_465 4_465
O18 Dy4 C25 25.4(3) . .
O18 Dy4 C25 155.8(3) 4_465 .
O18 Dy4 C25 155.8(3) . 4_465
O18 Dy4 O17 143.6(3) 4_465 .
O18 Dy4 O17 51.7(3) . .
O18 Dy4 O17 51.7(3) 4_465 4_465
O18 Dy4 O17 143.6(3) . 4_465
O18 Dy4 O18 148.3(4) . 4_465
O20 Dy4 Dy3 75.2(4) . .
O20 Dy4 Dy3 75.2(4) 4_465 4_465
O20 Dy4 Dy3 167.0(3) . 4_465
O20 Dy4 Dy3 167.0(3) 4_465 .
O20 Dy4 C25 106.5(4) 4_465 .
O20 Dy4 C25 106.5(4) . 4_465
O20 Dy4 C25 74.8(4) 4_465 4_465
O20 Dy4 C25 74.8(4) . .
O20 Dy4 O17 76.9(4) 4_465 4_465
O20 Dy4 O17 76.9(4) . .
O20 Dy4 O17 132.8(4) 4_465 .
O20 Dy4 O17 132.8(4) . 4_465
O20 Dy4 O18 81.1(4) 4_465 .
O20 Dy4 O18 77.9(4) . .
O20 Dy4 O18 77.9(4) 4_465 4_465
O20 Dy4 O18 81.1(4) . 4_465
O20 Dy4 O20 96.3(8) 4_465 .
Dy1 Mo1 Dy3 127.59(3) . .
O2 Mo1 Dy1 45.7(2) . .
O2 Mo1 Dy3 116.0(3) . .
O3 Mo1 Dy1 105.85(19) . .
O3 Mo1 Dy3 41.53(19) . .
O3 Mo1 O2 75.9(3) . .
O7 Mo1 Dy1 44.6(3) . .
O7 Mo1 Dy3 145.9(2) . .
O7 Mo1 O2 81.4(4) . .
O7 Mo1 O3 150.2(3) . .
O8 Mo1 Dy1 128.7(3) . .
O8 Mo1 Dy3 100.8(3) . .
O8 Mo1 O2 101.8(4) . .
O8 Mo1 O3 99.4(4) . .
O8 Mo1 O7 104.0(4) . .
O8 Mo1 O9 103.9(4) . .
O9 Mo1 Dy1 122.6(2) . .
O9 Mo1 Dy3 42.3(2) . .
O9 Mo1 O2 149.2(3) . .
O9 Mo1 O3 83.4(3) . .
O9 Mo1 O7 108.1(3) . .
Dy3 Mo2 Dy1 128.69(3) . 4_465
O5 Mo2 Dy1 117.7(2) . 4_465
O5 Mo2 Dy3 45.78(19) . .
O6 Mo2 Dy1 42.8(2) . 4_465
O6 Mo2 Dy3 105.9(2) . .
O6 Mo2 O5 76.2(3) . .
O10 Mo2 Dy1 145.6(2) . 4_465
O10 Mo2 Dy3 44.8(2) . .
O10 Mo2 O5 81.4(3) . .
O10 Mo2 O6 150.4(3) . .
O11 Mo2 Dy1 100.2(3) . 4_465
O11 Mo2 Dy3 128.5(3) . .
O11 Mo2 O5 101.3(3) . .
O11 Mo2 O6 99.5(4) . .
O11 Mo2 O10 103.8(4) . .
O11 Mo2 O12 103.5(4) . .
O12 Mo2 Dy1 41.7(2) . 4_465
O12 Mo2 Dy3 123.0(2) . .
O12 Mo2 O5 150.4(3) . .
O12 Mo2 O6 83.9(3) . .
O12 Mo2 O10 107.9(3) . .
C7 N1 Dy1 127.5(10) . .
C7 N1 C8 118.5(12) . .
C8 N1 Dy1 113.4(7) . .
C17 N2 Dy3 129.1(7) . .
C17 N2 C18 119.3(9) . .
C18 N2 Dy3 111.6(6) . .
C6 C1 C2 120(2) . .
O1 C1 C2 118(2) . .
O1 C1 C6 122.6(15) . .
C3 C2 C1 119(3) . .
C4 C3 C2 124(3) . .
C3 C4 C5 124(2) . .
C4 C5 C6 112(2) . .
C1 C6 C5 121.4(16) . .
C1 C6 C7 125.9(16) . .
C7 C6 C5 112.6(18) . .
N1 C7 C6 126.5(16) . .
N1 C8 C9 110.3(12) . .
C10 C9 C8 111.7(11) . .
O2 C9 C8 108.9(9) . .
O2 C9 C10 106.9(10) . .
O3 C10 C9 107.7(9) . .
C16 C11 C12 118.2(10) . .
O4 C11 C12 119.2(10) . .
O4 C11 C16 122.5(9) . .
C13 C12 C11 120.3(12) . .
C12 C13 C14 121.8(11) . .
C15 C14 C13 119.7(10) . .
C14 C15 C16 121.5(11) . .
C11 C16 C15 118.5(10) . .
C11 C16 C17 124.8(9) . .
C15 C16 C17 116.7(10) . .
N2 C17 C16 127.0(10) . .
N2 C18 C19 108.6(10) . .
C18 C19 C20 111.9(12) . .
O5 C19 C18 110.8(8) . .
O5 C19 C20 106.8(8) . .
O6 C20 C19 106.7(9) . .
C22 C21 Dy2 175.3(13) . .
O13 C21 Dy2 63.1(10) . .
O13 C21 C22 119(2) . .
O13 C21 O14 120.0(17) . .
O14 C21 Dy2 57.0(9) . .
O14 C21 C22 121.5(17) . .
O15 C23 C24 119(3) . .
O15 C23 O16 124.0(18) . .
O16 C23 C24 117(2) . .
C26 C25 Dy4 178.4(10) . .
O17 C25 Dy4 60.5(5) . .
O17 C25 C26 118.1(11) . .
O18 C25 Dy4 58.9(6) . .
O18 C25 C26 122.5(11) . .
O18 C25 O17 119.2(10) . .
O19 C27 C28 119.2(16) . .
O19 C27 O20 126.4(18) . .
O20 C27 C28 113.5(18) . .
C1 O1 Dy1 134.5(11) . .
Mo1 O2 Dy1 97.1(3) . .
C9 O2 Dy1 123.1(7) . .
C9 O2 Mo1 118.8(7) . .
Mo1 O3 Dy3 103.6(3) . .
C10 O3 Dy3 140.6(7) . .
C10 O3 Mo1 113.9(7) . .
C11 O4 Dy3 141.8(7) . .
Mo2 O5 Dy3 96.6(3) . .
C19 O5 Dy3 120.9(6) . .
C19 O5 Mo2 119.8(6) . .
Mo2 O6 Dy1 102.5(3) . 4_465
C20 O6 Dy1 138.3(7) . 4_465
C20 O6 Mo2 117.9(8) . .
Dy2 O7 Dy1 111.2(4) . .
Mo1 O7 Dy1 103.3(4) . .
Mo1 O7 Dy2 145.4(5) . .
Mo1 O9 Dy3 108.7(3) . .
Dy4 O10 Dy3 110.8(3) . .
Mo2 O10 Dy3 103.5(3) . .
Mo2 O10 Dy4 145.7(4) . .
Mo2 O12 Dy1 109.3(3) . 4_465
Dy1 O13 Dy2 104.7(4) . .
C21 O13 Dy1 156.2(12) . .
C21 O13 Dy2 90.8(12) . .
C21 O14 Dy2 96.0(10) . .
C23 O15 Dy1 140.7(14) . .
C23 O16 Dy2 135.3(13) . .
Dy3 O17 Dy4 104.8(3) . .
C25 O17 Dy3 156.6(7) . .
C25 O17 Dy4 93.2(6) . .
C25 O18 Dy4 95.8(7) . .
C27 O19 Dy3 127.1(11) . .
C27 O20 Dy4 122.1(12) . .
C34 C33 N3 115(2) . .
C30 C29 N3 104(3) . .
C29 N3 C33 102(3) . .
C31 N3 C33 112(2) . .
C31 N3 C29 112(2) . .
N3 C31 C32 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Dy2 3.8519(9) .
Dy1 Mo1 3.3350(12) .
Dy1 Mo2 3.4353(11) 4_465
Dy1 N1 2.445(11) .
Dy1 O1 2.241(10) .
Dy1 O2 2.405(8) .
Dy1 O6 2.390(8) 4_465
Dy1 O7 2.406(9) .
Dy1 O12 2.422(7) 4_465
Dy1 O13 2.349(10) .
Dy1 O15 2.325(11) .
Dy2 Dy1 3.8519(9) 4_465
Dy2 C21 2.822(19) .
Dy2 C21 2.822(19) 4_465
Dy2 O7 2.260(8) 4_465
Dy2 O7 2.260(8) .
Dy2 O13 2.516(11) 4_465
Dy2 O13 2.516(11) .
Dy2 O14 2.381(15) .
Dy2 O14 2.381(15) 4_465
Dy2 O16 2.260(14) .
Dy2 O16 2.260(14) 4_465
Dy3 Dy4 3.8546(6) .
Dy3 Mo1 3.4437(11) .
Dy3 Mo2 3.3403(10) .
Dy3 N2 2.466(8) .
Dy3 O3 2.349(7) .
Dy3 O4 2.200(7) .
Dy3 O5 2.410(7) .
Dy3 O9 2.449(7) .
Dy3 O10 2.419(6) .
Dy3 O17 2.365(7) .
Dy3 O19 2.325(10) .
Dy4 Dy3 3.8546(6) 4_465
Dy4 C25 2.866(11) 4_465
Dy4 C25 2.866(11) .
Dy4 O10 2.263(7) .
Dy4 O10 2.263(7) 4_465
Dy4 O17 2.497(8) .
Dy4 O17 2.497(7) 4_465
Dy4 O18 2.466(8) .
Dy4 O18 2.466(8) 4_465
Dy4 O20 2.287(11) .
Dy4 O20 2.287(11) 4_465
Mo1 O2 2.033(8) .
Mo1 O3 2.026(7) .
Mo1 O7 1.821(8) .
Mo1 O8 1.698(9) .
Mo1 O9 1.758(7) .
Mo2 Dy1 3.4354(11) 4_465
Mo2 O5 2.051(7) .
Mo2 O6 2.005(8) .
Mo2 O10 1.808(7) .
Mo2 O11 1.693(8) .
Mo2 O12 1.764(7) .
N1 C7 1.284(16) .
N1 C8 1.477(16) .
N2 C17 1.290(13) .
N2 C18 1.452(14) .
C1 C2 1.44(2) .
C1 C6 1.38(3) .
C1 O1 1.30(2) .
C2 C3 1.34(3) .
C3 C4 1.31(3) .
C4 C5 1.47(3) .
C5 C6 1.48(3) .
C6 C7 1.42(2) .
C8 C9 1.510(17) .
C9 C10 1.491(17) .
C9 O2 1.422(15) .
C10 O3 1.410(12) .
C11 C12 1.406(14) .
C11 C16 1.393(15) .
C11 O4 1.305(13) .
C12 C13 1.362(16) .
C13 C14 1.372(18) .
C14 C15 1.323(16) .
C15 C16 1.435(14) .
C16 C17 1.439(15) .
C18 C19 1.510(18) .
C19 C20 1.562(16) .
C19 O5 1.423(14) .
C20 O6 1.416(14) .
C21 C22 1.48(3) .
C21 O13 1.242(19) .
C21 O14 1.29(2) .
C23 C24 1.49(3) .
C23 O15 1.23(3) .
C23 O16 1.31(3) .
C25 C26 1.516(18) .
C25 O17 1.274(12) .
C25 O18 1.234(13) .
C27 C28 1.54(2) .
C27 O19 1.30(2) .
C27 O20 1.34(2) .
O6 Dy1 2.390(8) 4_465
O12 Dy1 2.422(7) 4_465
C33 N3 1.54(2) .
C33 C34 1.47(2) .
C29 N3 1.51(2) .
C29 C30 1.47(2) .
N3 C31 1.46(2) .
C31 C32 1.57(3) .
