# Electronic Supplementary Material (ESI) for Chemical Communications.
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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_complex_I
_audit_creation_date             2013-04-18
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr  9 2013 14:06:00, GUI svn.r4458)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H64 Dy6 Mo4 N4 O40, 2(N O3), C2 O2'
_chemical_formula_sum            'C60 H100 Dy6 Mo4 N6 O50'
_chemical_formula_weight         3064.21
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   14.5103(15)
_cell_length_b                   14.5103(15)
_cell_length_c                   20.196(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4252.2(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7956
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.46
_exptl_absorpt_coefficient_mu    5.874
_exptl_absorpt_correction_T_max  0.1936
_exptl_absorpt_correction_T_min  0.1059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS was used for absorption correction.
R(int) was 0.0969 before and 0.0267 after correction.
The Ratio of minimum to maximum transmission is 0.4598.
The λ/2 correction factor is 0.0015.
;
_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    2.393
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23542
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         1.728
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4060
_reflns_number_total             4179
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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
;
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0280P)²+16.4792P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N2, O1W}
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(O1W)
4. Others
 Fixed Sof: O1W(0.5) O11(0.5) N2(0.5)
5.a Ternary CH refined with riding coordinates:
 C9(H9)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B)
5.c Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.67960(2) 0.96377(2) 0.15077(2) 0.01721(8) Uani 1 1 d . . . . .
Dy2 Dy 0.7500 0.7500 0.05001(2) 0.01836(9) Uani 1 2 d S T P . .
Mo1 Mo 0.88125(3) 0.86933(3) 0.19302(2) 0.01701(10) Uani 1 1 d . . . . .
O1 O 0.5746(3) 1.0623(2) 0.12020(18) 0.0276(8) Uani 1 1 d . . . . .
O1W O 0.4835(6) 0.5988(9) -0.0648(4) 0.128(4) Uani 0.5 1 d . . P . .
O2 O 0.8363(2) 1.0016(2) 0.17715(16) 0.0200(7) Uani 1 1 d . . . . .
O2W O 0.5128(9) 0.5576(8) 0.0031(7) 0.175(5) Uani 1 1 d . . . . .
O3 O 0.9256(2) 0.9395(2) 0.27350(16) 0.0200(7) Uani 1 1 d . . . . .
O4 O 0.7914(2) 0.8446(2) 0.13283(16) 0.0196(7) Uani 1 1 d . . . . .
O5 O 0.9797(2) 0.8669(3) 0.14821(17) 0.0251(8) Uani 1 1 d . . . . .
O6 O 0.8899(2) 0.7730(2) 0.24644(16) 0.0187(7) Uani 1 1 d . . . . .
O7 O 0.6128(2) 0.8419(2) 0.09077(17) 0.0240(8) Uani 1 1 d . . . . .
O8 O 0.5896(2) 0.7361(3) 0.01696(18) 0.0270(8) Uani 1 1 d . . . . .
O9 O 0.7322(3) 1.0018(2) 0.04420(17) 0.0273(8) Uani 1 1 d . . . . .
O10 O 0.7501(3) 0.8764(2) -0.01756(17) 0.0277(8) Uani 1 1 d . . . . .
O11 O 0.8069(8) 1.1768(7) 0.0575(6) 0.068(3) Uani 0.5 1 d . . P . .
N1 N 0.6943(3) 1.0954(3) 0.2271(2) 0.0219(9) Uani 1 1 d . . . . .
N2 N 0.4835(6) 0.5988(9) -0.0648(4) 0.128(4) Uani 0.5 1 d . . P . .
C1 C 0.5227(4) 1.1247(3) 0.1485(2) 0.0234(11) Uani 1 1 d . . . . .
C2 C 0.4370(4) 1.1464(4) 0.1195(3) 0.0313(12) Uani 1 1 d . . . . .
H2 H 0.4173 1.1144 0.0810 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3809(4) 1.2147(5) 0.1469(3) 0.0394(15) Uani 1 1 d . . . . .
H3 H 0.3240 1.2293 0.1261 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4062(4) 1.2611(4) 0.2030(3) 0.0347(13) Uani 1 1 d . . . . .
H4 H 0.3675 1.3075 0.2212 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4887(4) 1.2390(4) 0.2327(3) 0.0291(12) Uani 1 1 d . . . . .
H5 H 0.5059 1.2705 0.2720 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5481(4) 1.1720(3) 0.2069(3) 0.0248(11) Uani 1 1 d . . . . .
C7 C 0.6339(4) 1.1567(3) 0.2405(3) 0.0248(11) Uani 1 1 d . . . . .
H7 H 0.6473 1.1965 0.2766 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7772(4) 1.0912(3) 0.2677(3) 0.0232(11) Uani 1 1 d . . . . .
H8A H 0.7708 1.0420 0.3014 0.028 Uiso 1 1 calc R U . . .
H8B H 0.7862 1.1506 0.2910 0.028 Uiso 1 1 calc R U . . .
C9 C 0.8597(3) 1.0712(3) 0.2235(2) 0.0216(10) Uani 1 1 d . . . . .
H9 H 0.8780 1.1286 0.1995 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9419(4) 1.0346(3) 0.2631(3) 0.0244(11) Uani 1 1 d . . . . .
H10A H 0.9998 1.0437 0.2380 0.029 Uiso 1 1 calc R U . . .
H10B H 0.9470 1.0672 0.3059 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5590(4) 0.8003(4) 0.0516(2) 0.0241(11) Uani 1 1 d . . . . .
C12 C 0.4602(4) 0.8292(5) 0.0470(3) 0.0422(16) Uani 1 1 d . . . . .
H12A H 0.4298 0.8189 0.0897 0.063 Uiso 1 1 calc R U . . .
H12B H 0.4292 0.7929 0.0127 0.063 Uiso 1 1 calc R U . . .
H12C H 0.4569 0.8948 0.0355 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7498(4) 0.9626(4) -0.0094(2) 0.0254(11) Uani 1 1 d . . . . .
C14 C 0.7734(5) 1.0208(4) -0.0688(3) 0.0446(16) Uani 1 1 d . . . . .
H14A H 0.7716 1.0861 -0.0564 0.067 Uiso 1 1 calc R U . . .
H14B H 0.7285 1.0093 -0.1041 0.067 Uiso 1 1 calc R U . . .
H14C H 0.8353 1.0050 -0.0844 0.067 Uiso 1 1 calc R U . . .
C15 C 0.7500 1.2500 0.0774(6) 0.054(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy1 Dy2 3.8479(4) . ?
Dy1 Mo1 3.3418(5) . ?
Dy1 Mo1 3.4483(6) 8_756 ?
Dy1 O1 2.179(3) . ?
Dy1 O2 2.400(3) . ?
Dy1 O3 2.374(3) 8_756 ?
Dy1 O4 2.398(3) . ?
Dy1 O6 2.436(3) 8_756 ?
Dy1 O7 2.352(3) . ?
Dy1 O9 2.349(3) . ?
Dy1 N1 2.464(4) . ?
Dy2 Dy1 3.8479(4) 2_665 ?
Dy2 O4 2.245(3) 2_665 ?
Dy2 O4 2.245(3) . ?
Dy2 O7 2.534(3) 2_665 ?
Dy2 O7 2.534(3) . ?
Dy2 O8 2.429(4) . ?
Dy2 O8 2.429(4) 2_665 ?
Dy2 O10 2.287(4) 2_665 ?
Dy2 O10 2.287(4) . ?
Dy2 C11 2.866(5) 2_665 ?
Dy2 C11 2.866(5) . ?
Mo1 Dy1 3.4483(6) 7_576 ?
Mo1 O2 2.052(3) . ?
Mo1 O3 2.023(3) . ?
Mo1 O4 1.819(3) . ?
Mo1 O5 1.692(3) . ?
Mo1 O6 1.771(3) . ?
O1 C1 1.309(6) . ?
O1W O2W 1.556(16) . ?
O2 C9 1.419(6) . ?
O2W O2W 1.72(2) 5_665 ?
O3 Dy1 2.374(3) 7_576 ?
O3 C10 1.415(6) . ?
O6 Dy1 2.436(3) 7_576 ?
O7 C11 1.265(6) . ?
O8 C11 1.247(6) . ?
O9 C13 1.250(6) . ?
O10 C13 1.260(6) . ?
O11 C15 1.404(11) . ?
N1 C7 1.277(7) . ?
N1 C8 1.457(6) . ?
C1 C2 1.412(7) . ?
C1 C6 1.413(7) . ?
C2 C3 1.396(8) . ?
C3 C4 1.369(9) . ?
C4 C5 1.376(8) . ?
C5 C6 1.400(7) . ?
C6 C7 1.436(7) . ?
C8 C9 1.521(7) . ?
C9 C10 1.530(7) . ?
C11 C12 1.497(8) . ?
C13 C14 1.506(7) . ?
C15 O11 1.404(11) 2_675 ?

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
Mo1 Dy1 Dy2 104.985(12) 8_756 . ?
Mo1 Dy1 Dy2 64.661(9) . . ?
Mo1 Dy1 Mo1 78.712(12) . 8_756 ?
O1 Dy1 Dy2 124.39(10) . . ?
O1 Dy1 Mo1 162.52(10) . . ?
O1 Dy1 Mo1 110.06(10) . 8_756 ?
O1 Dy1 O2 125.16(13) . . ?
O1 Dy1 O3 80.00(13) . 8_756 ?
O1 Dy1 O4 154.60(12) . . ?
O1 Dy1 O6 136.70(12) . 8_756 ?
O1 Dy1 O7 93.37(13) . . ?
O1 Dy1 O9 79.26(13) . . ?
O1 Dy1 N1 74.27(14) . . ?
O2 Dy1 Dy2 92.88(8) . . ?
O2 Dy1 Mo1 37.55(8) . . ?
O2 Dy1 Mo1 94.09(8) . 8_756 ?
O2 Dy1 O6 69.11(11) . 8_756 ?
O2 Dy1 N1 66.54(13) . . ?
O3 Dy1 Dy2 110.23(8) 8_756 . ?
O3 Dy1 Mo1 34.86(8) 8_756 8_756 ?
O3 Dy1 Mo1 112.17(8) 8_756 . ?
O3 Dy1 O2 126.91(11) 8_756 . ?
O3 Dy1 O4 114.92(11) 8_756 . ?
O3 Dy1 O6 63.51(11) 8_756 8_756 ?
O3 Dy1 N1 80.84(13) 8_756 . ?
O4 Dy1 Dy2 32.79(8) . . ?
O4 Dy1 Mo1 91.55(8) . 8_756 ?
O4 Dy1 Mo1 31.88(8) . . ?
O4 Dy1 O2 63.74(11) . . ?
O4 Dy1 O6 67.69(11) . 8_756 ?
O4 Dy1 N1 126.52(13) . . ?
O6 Dy1 Dy2 91.21(8) 8_756 . ?
O6 Dy1 Mo1 29.02(8) 8_756 8_756 ?
O6 Dy1 Mo1 49.79(8) 8_756 . ?
O6 Dy1 N1 77.49(12) 8_756 . ?
O7 Dy1 Dy2 39.76(8) . . ?
O7 Dy1 Mo1 100.62(8) . . ?
O7 Dy1 Mo1 97.20(9) . 8_756 ?
O7 Dy1 O2 132.61(12) . . ?
O7 Dy1 O3 81.73(12) . 8_756 ?
O7 Dy1 O4 70.06(12) . . ?
O7 Dy1 O6 103.00(11) . 8_756 ?
O7 Dy1 N1 160.14(13) . . ?
O9 Dy1 Dy2 67.58(9) . . ?
O9 Dy1 Mo1 92.63(9) . . ?
O9 Dy1 Mo1 170.61(9) . 8_756 ?
O9 Dy1 O2 80.90(12) . . ?
O9 Dy1 O3 151.85(12) . 8_756 ?
O9 Dy1 O4 79.13(12) . . ?
O9 Dy1 O6 142.41(12) . 8_756 ?
O9 Dy1 O7 80.72(12) . . ?
O9 Dy1 N1 111.28(13) . . ?
N1 Dy1 Dy2 158.90(10) . . ?
N1 Dy1 Mo1 73.42(10) . 8_756 ?
N1 Dy1 Mo1 94.74(10) . . ?
Dy1 Dy2 Dy1 116.145(14) . 2_665 ?
O4 Dy2 Dy1 35.34(8) . . ?
O4 Dy2 Dy1 91.59(8) 2_665 . ?
O4 Dy2 Dy1 91.59(8) . 2_665 ?
O4 Dy2 Dy1 35.34(8) 2_665 2_665 ?
O4 Dy2 O4 83.69(17) . 2_665 ?
O4 Dy2 O7 82.51(11) . 2_665 ?
O4 Dy2 O7 82.51(11) 2_665 . ?
O4 Dy2 O7 69.29(12) . . ?
O4 Dy2 O7 69.29(12) 2_665 2_665 ?
O4 Dy2 O8 120.75(12) 2_665 2_665 ?
O4 Dy2 O8 84.15(12) 2_665 . ?
O4 Dy2 O8 120.75(12) . . ?
O4 Dy2 O8 84.15(12) . 2_665 ?
O4 Dy2 O10 159.25(13) . 2_665 ?
O4 Dy2 O10 87.37(12) . . ?
O4 Dy2 O10 159.26(12) 2_665 . ?
O4 Dy2 O10 87.37(12) 2_665 2_665 ?
O4 Dy2 C11 95.42(13) . . ?
O4 Dy2 C11 83.60(13) 2_665 . ?
O4 Dy2 C11 83.60(13) . 2_665 ?
O4 Dy2 C11 95.42(13) 2_665 2_665 ?
O7 Dy2 Dy1 36.42(8) 2_665 2_665 ?
O7 Dy2 Dy1 117.46(8) . 2_665 ?
O7 Dy2 Dy1 117.46(8) 2_665 . ?
O7 Dy2 Dy1 36.42(8) . . ?
O7 Dy2 O7 142.08(16) 2_665 . ?
O7 Dy2 C11 26.17(13) . . ?
O7 Dy2 C11 152.89(13) 2_665 . ?
O7 Dy2 C11 26.17(13) 2_665 2_665 ?
O7 Dy2 C11 152.88(13) . 2_665 ?
O8 Dy2 Dy1 109.45(9) 2_665 . ?
O8 Dy2 Dy1 87.58(8) . . ?
O8 Dy2 Dy1 109.45(9) . 2_665 ?
O8 Dy2 Dy1 87.57(8) 2_665 2_665 ?
O8 Dy2 O7 51.69(12) 2_665 2_665 ?
O8 Dy2 O7 142.98(12) 2_665 . ?
O8 Dy2 O7 51.69(12) . . ?
O8 Dy2 O7 142.98(12) . 2_665 ?
O8 Dy2 O8 148.10(17) . 2_665 ?
O8 Dy2 C11 25.56(13) . . ?
O8 Dy2 C11 155.29(13) 2_665 . ?
O8 Dy2 C11 25.56(13) 2_665 2_665 ?
O8 Dy2 C11 155.29(13) . 2_665 ?
O10 Dy2 Dy1 164.22(10) . 2_665 ?
O10 Dy2 Dy1 164.22(10) 2_665 . ?
O10 Dy2 Dy1 70.67(9) 2_665 2_665 ?
O10 Dy2 Dy1 70.67(9) . . ?
O10 Dy2 O7 76.82(12) . . ?
O10 Dy2 O7 128.01(13) 2_665 . ?
O10 Dy2 O7 76.82(12) 2_665 2_665 ?
O10 Dy2 O7 128.01(13) . 2_665 ?
O10 Dy2 O8 76.65(13) 2_665 . ?
O10 Dy2 O8 76.65(13) . 2_665 ?
O10 Dy2 O8 84.43(13) 2_665 2_665 ?
O10 Dy2 O8 84.43(13) . . ?
O10 Dy2 O10 106.72(18) 2_665 . ?
O10 Dy2 C11 78.64(14) 2_665 2_665 ?
O10 Dy2 C11 78.64(14) . . ?
O10 Dy2 C11 102.15(14) 2_665 . ?
O10 Dy2 C11 102.15(14) . 2_665 ?
C11 Dy2 Dy1 117.12(10) 2_665 . ?
C11 Dy2 Dy1 62.10(10) 2_665 2_665 ?
C11 Dy2 Dy1 117.12(10) . 2_665 ?
C11 Dy2 Dy1 62.10(10) . . ?
C11 Dy2 C11 178.7(2) . 2_665 ?
Dy1 Mo1 Dy1 128.469(13) . 7_576 ?
O2 Mo1 Dy1 116.47(9) . 7_576 ?
O2 Mo1 Dy1 45.45(9) . . ?
O3 Mo1 Dy1 106.08(10) . . ?
O3 Mo1 Dy1 42.12(9) . 7_576 ?
O3 Mo1 O2 75.84(13) . . ?
O4 Mo1 Dy1 145.07(11) . 7_576 ?
O4 Mo1 Dy1 44.14(10) . . ?
O4 Mo1 O2 81.52(14) . . ?
O4 Mo1 O3 149.81(14) . . ?
O5 Mo1 Dy1 101.06(12) . 7_576 ?
O5 Mo1 Dy1 127.69(12) . . ?
O5 Mo1 O2 101.77(15) . . ?
O5 Mo1 O3 99.89(16) . . ?
O5 Mo1 O4 104.12(16) . . ?
O5 Mo1 O6 104.45(16) . . ?
O6 Mo1 Dy1 122.81(11) . . ?
O6 Mo1 Dy1 41.86(11) . 7_576 ?
O6 Mo1 O2 148.92(14) . . ?
O6 Mo1 O3 83.43(14) . . ?
O6 Mo1 O4 107.60(15) . . ?
C1 O1 Dy1 137.1(3) . . ?
Mo1 O2 Dy1 96.99(13) . . ?
C9 O2 Dy1 122.4(3) . . ?
C9 O2 Mo1 119.1(3) . . ?
O1W O2W O2W 104.5(12) . 5_665 ?
Mo1 O3 Dy1 103.01(13) . 7_576 ?
C10 O3 Dy1 140.1(3) . 7_576 ?
C10 O3 Mo1 115.1(3) . . ?
Dy2 O4 Dy1 111.87(13) . . ?
Mo1 O4 Dy1 103.98(14) . . ?
Mo1 O4 Dy2 144.13(18) . . ?
Mo1 O6 Dy1 109.11(15) . 7_576 ?
Dy1 O7 Dy2 103.83(13) . . ?
C11 O7 Dy1 159.3(3) . . ?
C11 O7 Dy2 91.7(3) . . ?
C11 O8 Dy2 97.2(3) . . ?
C13 O9 Dy1 138.9(3) . . ?
C13 O10 Dy2 135.9(3) . . ?
C7 N1 Dy1 127.8(4) . . ?
C7 N1 C8 118.4(4) . . ?
C8 N1 Dy1 113.0(3) . . ?
O1 C1 C2 118.7(5) . . ?
O1 C1 C6 123.5(5) . . ?
C2 C1 C6 117.9(5) . . ?
C3 C2 C1 120.5(5) . . ?
C4 C3 C2 121.4(5) . . ?
C3 C4 C5 118.6(5) . . ?
C4 C5 C6 122.4(5) . . ?
C1 C6 C7 123.0(5) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 117.8(5) . . ?
N1 C7 C6 127.0(5) . . ?
N1 C8 C9 109.1(4) . . ?
O2 C9 C8 109.5(4) . . ?
O2 C9 C10 106.5(4) . . ?
C8 C9 C10 112.0(4) . . ?
O3 C10 C9 106.6(4) . . ?
O7 C11 Dy2 62.1(3) . . ?
O7 C11 C12 119.7(5) . . ?
O8 C11 Dy2 57.2(3) . . ?
O8 C11 O7 119.2(5) . . ?
O8 C11 C12 121.1(5) . . ?
C12 C11 Dy2 175.5(4) . . ?
O9 C13 O10 124.4(5) . . ?
O9 C13 C14 118.7(5) . . ?
O10 C13 C14 116.9(5) . . ?
O11 C15 O11 146.7(15) 2_675 . ?

_shelx_estimated_absorpt_T_max   0.272
_shelx_estimated_absorpt_T_min   0.157
_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
_database_code_depnum_ccdc_archive 'CCDC 967301'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_IIa
_audit_creation_date             2013-04-18
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr  9 2013 14:06:00, GUI svn.r4458)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
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'

_cell_length_a                   21.9687(2)
_cell_length_b                   21.9687(2)
_cell_length_c                   19.0989(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7982.66(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_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_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            ?
_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
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_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_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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
;
_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_coef       .
_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_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.072
_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
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
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) . ?

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
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) . . ?

_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

# REPLY (APPEND TO CIF)
_vrf_CHEMW03_complex_IIa         
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: This is caused by the given molecular weight being increased from 
the atom count to account for 18 disordered water 
molecules. This valueis were calculated based upon elemental analysis 
and thermogravimetric analysis data.
;
_vrf_PLAT602_complex_IIa         
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure !
RESPONSE: This is caused by the given molecular weight being increased from 
the atom count to account for 18 unsolved water molecules.
;

# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 967302'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_IIb
_audit_creation_date             2013-04-18
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr  9 2013 14:06:00, GUI svn.r4458)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_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_absolute_configuration ad
_chemical_melting_point          ?
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
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'

_cell_length_a                   22.0866(14)
_cell_length_b                   22.0866(14)
_cell_length_c                   19.183(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8103.9(13)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_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_absorpt_process_details   ?
_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_meas      ?
_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
_exptl_special_details           
;
 ? 
;
_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_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10194
_reflns_number_total             10621
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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
;
_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_coef       ?
_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_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.137
_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
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
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) . ?

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
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) . . ?

# REPLY (APPEND TO CIF)
_vrf_CHEMW03_complex_IIb         
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: This is caused by the given molecular weight being increased from 
the atom count to account for 18 disordered water 
molecules. This valueis were calculated based upon elemental analysis 
and thermogravimetric analysis data.
;
_vrf_PLAT602_complex_IIb         
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure !
RESPONSE: This is caused by the given molecular weight being increased from 
the atom count to account for 18 unsolved water molecules.
;

# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 967303'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_IIIa
_audit_creation_date             2013-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H62 Gd6 Mo4 N4 O40, 2(C4 H12 N)'
_chemical_formula_sum            'C65 H120 Gd6 Mo4 N6 O55'
_chemical_formula_weight         3192.93
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z+1/3'
3 '-x+y, -x, z+2/3'
4 'y, x, -z'
5 'x-y, -y, -z+2/3'
6 '-x, -x+y, -z+1/3'

_cell_length_a                   21.761(3)
_cell_length_b                   21.761(3)
_cell_length_c                   19.354(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7937(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    4.253
_exptl_absorpt_correction_T_max  0.6757
_exptl_absorpt_correction_T_min  0.5679
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10380
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-CS Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5726
_reflns_number_total             10380
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       RAPID
_computing_data_collection       R-AXIS-SPIDER
_computing_data_reduction        RAPID
_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  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10380
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.196
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0927P)²+12.5936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C24 = C21-C22 = C27-C28
 1.25 with sigma of 0.02
 N3-C29
 1.6 with sigma of 0.02
 N3-C32
 1.6 with sigma of 0.02
3. Restrained planarity
 C23, C24, O15, O16
 with sigma of 0.1
4. Rigid bond restraints
 O20, C27, C3, C4, C4, C5, C27, C28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001
 O13, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O14, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O16, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C8 \\sim C9: within 1.7A with sigma of 0.005 and sigma for
terminal atoms of 0.001
O1 \\sim C1 \\sim C2 \\sim C1 \\sim C6 \\sim C7: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.001
O15 \\sim C23 \\sim C1 \\sim C6 \\sim C27 \\sim C28: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.001
C23 \\sim C24: within 1.7A with sigma of 0.005 and sigma for terminal atoms of
0.001
Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.001
Uanis(C24) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C4)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
Uanis(C28) \\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.001
Uanis(O13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
6.a Ternary CH refined with riding coordinates:
 C9(H9), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C18(H18A,H18B), C20(H20A,H20B)
6.c Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17)
6.e Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
6.f Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Gd1 Gd -0.023761(12) 0.344530(13) 0.000739(15) 0.13305(10) Uani 1 1 d . . .
Gd2 Gd 0.0000 0.259120(19) 0.1667 0.1706(2) Uani 1 2 d S . .
Gd3 Gd -0.172059(8) 0.455381(10) 0.186680(9) 0.07494(6) Uani 1 1 d . . .
Gd4 Gd 0.0000 0.635723(13) 0.1667 0.07767(8) Uani 1 2 d S . .
Mo1 Mo -0.130910(19) 0.33015(2) 0.13081(2) 0.10723(17) Uani 1 1 d . . .
Mo2 Mo -0.039252(17) 0.479829(19) 0.290522(17) 0.08533(13) Uani 1 1 d . . .
C1 C 0.03283(14) 0.37336(14) -0.16060(14) 0.1498(5) Uani 1 1 d GU . .
C2 C 0.08652(17) 0.3762(2) -0.20178(18) 0.1587(7) Uani 1 1 d GU . .
H2 H 0.1073 0.3481 -0.1905 0.190 Uiso 1 1 calc R . .
C3 C 0.1097(2) 0.4201(2) -0.25949(19) 0.1605(4) Uani 1 1 d GU . .
H3 H 0.1464 0.4220 -0.2876 0.193 Uiso 1 1 calc R . .
C4 C 0.0793(3) 0.4611(2) -0.27601(19) 0.1943(7) Uani 1 1 d GU . .
H4 H 0.0951 0.4911 -0.3155 0.233 Uiso 1 1 calc R . .
C5 C 0.0256(3) 0.4583(2) -0.2348(2) 0.1762(8) Uani 1 1 d GU . .
H5 H 0.0048 0.4864 -0.2461 0.211 Uiso 1 1 calc R . .
C6 C 0.0024(2) 0.41441(19) -0.17712(19) 0.1475(6) Uani 1 1 d GU . .
C7 C -0.0566(3) 0.4169(3) -0.1399(3) 0.1452(9) Uani 1 1 d U . .
H7 H -0.0796 0.4388 -0.1622 0.174 Uiso 1 1 calc R . .
C8 C -0.1365(2) 0.3950(3) -0.0515(2) 0.1284(9) Uani 1 1 d U . .
H8 H -0.1418 0.4356 -0.0564 0.154 Uiso 1 1 calc R . .
C9 C -0.1890(2) 0.3288(3) -0.0147(2) 0.1305(9) Uani 1 1 d U . .
H9 H -0.2207 0.2901 -0.0471 0.157 Uiso 1 1 calc R . .
C10 C -0.2275(2) 0.3467(2) 0.03324(18) 0.1095(19) Uani 1 1 d . . .
H10A H -0.2728 0.3036 0.0449 0.131 Uiso 1 1 calc R . .
H10B H -0.2386 0.3813 0.0117 0.131 Uiso 1 1 calc R . .
C11 C -0.33962(16) 0.38903(18) 0.14120(19) 0.0913(13) Uani 1 1 d U . .
C12 C -0.38432(19) 0.4013(2) 0.09441(18) 0.1040(16) Uani 1 1 d . . .
H12 H -0.3641 0.4414 0.0647 0.125 Uiso 1 1 calc R . .
C13 C -0.46060(18) 0.3517(2) 0.09316(19) 0.1060(14) Uani 1 1 d U . .
H13 H -0.4894 0.3598 0.0618 0.127 Uiso 1 1 calc R . .
C14 C -0.4912(2) 0.2950(2) 0.13504(18) 0.1022(16) Uani 1 1 d U . .
H14 H -0.5409 0.2628 0.1336 0.123 Uiso 1 1 calc R . .
C15 C -0.4453(2) 0.2848(2) 0.1829(2) 0.121(2) Uani 1 1 d . . .
H15 H -0.4672 0.2472 0.2154 0.146 Uiso 1 1 calc R . .
C16 C -0.37145(18) 0.32621(19) 0.18431(18) 0.0844(14) Uani 1 1 d . . .
C17 C -0.32828(17) 0.31451(18) 0.23012(18) 0.0809(14) Uani 1 1 d . . .
H17 H -0.3538 0.2715 0.2553 0.097 Uiso 1 1 calc R . .
C18 C -0.23423(19) 0.3268(2) 0.2959(2) 0.1017(18) Uani 1 1 d . . .
H18A H -0.2057 0.3085 0.2734 0.122 Uiso 1 1 calc R . .
H18B H -0.2722 0.2874 0.3228 0.122 Uiso 1 1 calc R . .
C19 C -0.1872(2) 0.3851(3) 0.3450(3) 0.128(2) Uani 1 1 d . . .
H19 H -0.2167 0.3948 0.3781 0.154 Uiso 1 1 calc R . .
C20 C -0.13823(18) 0.3673(2) 0.38387(18) 0.0956(16) Uani 1 1 d . . .
H20A H -0.1244 0.3932 0.4284 0.115 Uiso 1 1 calc R . .
H20B H -0.1625 0.3158 0.3937 0.115 Uiso 1 1 calc R . .
C21 C 0.1090(2) 0.3213(4) 0.0511(3) 0.1845(9) Uani 1 1 d DU . .
C22 C 0.16393(19) 0.3432(3) 0.0144(3) 0.237(3) Uani 1 1 d DU . .
H22A H 0.1502 0.3288 -0.0337 0.355 Uiso 1 1 calc R . .
H22B H 0.1923 0.3228 0.0313 0.355 Uiso 1 1 calc R . .
H22C H 0.1920 0.3951 0.0170 0.355 Uiso 1 1 calc R . .
C23 C -0.0775(2) 0.1704(2) 0.0283(3) 0.21371(19) Uani 1 1 d DU . .
C24 C -0.1160(4) 0.1069(2) 0.0013(3) 0.21388(14) Uani 1 1 d DU . .
H24A H -0.1207 0.1112 -0.0486 0.321 Uiso 1 1 calc R . .
H24B H -0.1632 0.0833 0.0226 0.321 Uiso 1 1 calc R . .
H24C H -0.0929 0.0788 0.0096 0.321 Uiso 1 1 calc R . .
C25 C -0.1018(2) 0.58266(19) 0.05093(19) 0.0964(15) Uani 1 1 d . . .
C26 C -0.1522(2) 0.5618(3) -0.0025(2) 0.157(2) Uani 1 1 d . . .
H26A H -0.1577 0.5188 -0.0247 0.235 Uiso 1 1 calc R . .
H26B H -0.1361 0.5999 -0.0368 0.235 Uiso 1 1 calc R . .
H26C H -0.1979 0.5521 0.0167 0.235 Uiso 1 1 calc R . .
C27 C -0.1567(2) 0.6116(2) 0.2080(3) 0.16338(19) Uani 1 1 d DU . .
C28 C -0.1999(2) 0.6291(2) 0.1766(3) 0.16360(10) Uani 1 1 d DU . .
H28A H -0.2492 0.5933 0.1867 0.245 Uiso 1 1 calc R . .
H28B H -0.1919 0.6313 0.1266 0.245 Uiso 1 1 calc R . .
H28C H -0.1905 0.6755 0.1932 0.245 Uiso 1 1 calc R . .
C29 C 0.0988(5) 0.7094(3) -0.0572(2) 0.333(5) Uani 1 1 d DU . .
H29A H 0.0730 0.7329 -0.0411 0.500 Uiso 1 1 calc R . .
H29B H 0.1499 0.7424 -0.0539 0.500 Uiso 1 1 calc R . .
H29C H 0.0861 0.6677 -0.0283 0.500 Uiso 1 1 calc R . .
C30 C 0.1180(6) 0.6382(6) -0.1547(4) 0.450(7) Uani 1 1 d . . .
H30A H 0.1695 0.6702 -0.1555 0.674 Uiso 1 1 calc R . .
H30B H 0.1021 0.6154 -0.1999 0.674 Uiso 1 1 calc R . .
H30C H 0.1059 0.6019 -0.1191 0.674 Uiso 1 1 calc R . .
C31 C 0.0880(5) 0.7584(3) -0.1628(4) 0.275(5) Uani 1 1 d . . .
H31A H 0.0590 0.7506 -0.2042 0.412 Uiso 1 1 calc R . .
H31B H 0.1381 0.7903 -0.1740 0.412 Uiso 1 1 calc R . .
H31C H 0.0733 0.7797 -0.1265 0.412 Uiso 1 1 calc R . .
C32 C -0.0079(2) 0.6437(5) -0.1191(4) 0.252(6) Uani 1 1 d D . .
H32A H -0.0192 0.6055 -0.0859 0.378 Uiso 1 1 calc R . .
H32B H -0.0350 0.6236 -0.1617 0.378 Uiso 1 1 calc R . .
H32C H -0.0203 0.6775 -0.0994 0.378 Uiso 1 1 calc R . .
N1 N -0.0778(2) 0.3907(3) -0.0784(2) 0.171(3) Uani 1 1 d . . .
N2 N -0.26549(14) 0.34713(17) 0.24481(17) 0.0964(13) Uani 1 1 d . . .
N3 N 0.07770(16) 0.6848(3) -0.13671(16) 0.261(3) Uani 1 1 d D . .
O1 O 0.01932(18) 0.33984(19) -0.10516(19) 0.1529(9) Uani 1 1 d U . .
O2 O -0.14496(15) 0.30868(15) 0.02984(15) 0.1343(14) Uani 1 1 d . . .
O3 O -0.18325(12) 0.37969(14) 0.10143(11) 0.0941(11) Uani 1 1 d . . .
O4 O -0.27205(12) 0.43527(13) 0.14163(11) 0.0919(10) Uani 1 1 d U . .
O5 O -0.14516(12) 0.44508(13) 0.30556(12) 0.0940(10) Uani 1 1 d . . .
O6 O -0.07475(12) 0.38812(12) 0.34099(11) 0.1070(10) Uani 1 1 d . . .
O7 O -0.06054(14) 0.30706(14) 0.1212(2) 0.1361(14) Uani 1 1 d . . .
O8 O -0.20211(15) 0.25416(14) 0.16776(19) 0.1445(15) Uani 1 1 d . . .
O9 O -0.10597(11) 0.39445(13) 0.19966(13) 0.0953(11) Uani 1 1 d . . .
O10 O -0.04773(11) 0.53541(11) 0.22316(10) 0.0793(9) Uani 1 1 d . . .
O11 O -0.00071(15) 0.53938(17) 0.35854(12) 0.1230(15) Uani 1 1 d . . .
O12 O 0.03143(11) 0.46567(12) 0.26410(12) 0.0837(9) Uani 1 1 d . . .
O13 O 0.0573(2) 0.3303(2) 0.0606(2) 0.1656(9) Uani 1 1 d U . .
O14 O 0.10587(19) 0.2782(2) 0.1078(3) 0.1924(18) Uani 1 1 d U . .
O15 O -0.0719(2) 0.2210(2) -0.0104(3) 0.2080(9) Uani 1 1 d DU . .
O16 O -0.05276(19) 0.17486(18) 0.0898(2) 0.1760(17) Uani 1 1 d DU . .
O17 O -0.10740(11) 0.54286(13) 0.10338(12) 0.0948(10) Uani 1 1 d . . .
O18 O -0.04568(15) 0.64463(14) 0.05325(15) 0.1157(12) Uani 1 1 d . . .
O19 O -0.17321(15) 0.55624(16) 0.23464(17) 0.1403(14) Uani 1 1 d . . .
O20 O -0.0859(2) 0.6621(2) 0.1935(2) 0.1616(7) Uani 1 1 d U . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
Gd1 Gd2 3.8725(7) . ?
Gd1 Mo1 3.3380(7) . ?
Gd1 Mo2 3.4296(7) 6 ?
Gd1 N1 2.432(6) . ?
Gd1 O1 2.277(4) . ?
Gd1 O2 2.413(3) . ?
Gd1 O6 2.394(3) 6 ?
Gd1 O7 2.467(4) . ?
Gd1 O12 2.433(3) 6 ?
Gd1 O13 2.257(5) . ?
Gd1 O15 2.356(5) . ?
Gd2 Gd1 3.8725(7) 6 ?
Gd2 C21 3.042(5) . ?
Gd2 C21 3.042(5) 6 ?
Gd2 O7 2.230(4) . ?
Gd2 O7 2.230(4) 6 ?
Gd2 O13 2.497(4) . ?
Gd2 O13 2.497(4) 6 ?
Gd2 O14 2.413(5) 6 ?
Gd2 O14 2.413(5) . ?
Gd2 O16 2.188(4) 6 ?
Gd2 O16 2.188(4) . ?
Gd3 Gd4 3.8569(6) . ?
Gd3 Mo1 3.4406(7) . ?
Gd3 Mo2 3.3372(6) . ?
Gd3 N2 2.482(3) . ?
Gd3 O3 2.257(3) . ?
Gd3 O4 2.176(3) . ?
Gd3 O5 2.412(2) . ?
Gd3 O9 2.408(3) . ?
Gd3 O10 2.478(2) . ?
Gd3 O17 2.350(2) . ?
Gd3 O19 2.395(4) . ?
Gd4 Gd3 3.8569(6) 6 ?
Gd4 C25 2.950(4) . ?
Gd4 C25 2.950(4) 6 ?
Gd4 O10 2.184(2) 6 ?
Gd4 O10 2.184(2) . ?
Gd4 O17 2.515(2) 6 ?
Gd4 O17 2.515(2) . ?
Gd4 O18 2.457(3) . ?
Gd4 O18 2.457(3) 6 ?
Gd4 O20 2.272(5) . ?
Gd4 O20 2.272(5) 6 ?
Mo1 O2 1.997(3) . ?
Mo1 O3 2.003(3) . ?
Mo1 O7 1.844(4) . ?
Mo1 O8 1.756(3) . ?
Mo1 O9 1.808(3) . ?
Mo1 O12 2.517(3) 6 ?
Mo2 Gd1 3.4297(7) 6 ?
Mo2 O5 2.056(3) . ?
Mo2 O6 1.998(2) . ?
Mo2 O9 2.440(2) . ?
Mo2 O10 1.849(2) . ?
Mo2 O11 1.740(3) . ?
Mo2 O12 1.788(3) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 O1 1.247(5) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.496(8) . ?
C7 N1 1.301(7) . ?
C8 C9 1.497(6) . ?
C8 N1 1.427(8) . ?
C9 C10 1.428(8) . ?
C9 O2 1.508(7) . ?
C10 O3 1.579(4) . ?
C11 C12 1.448(6) . ?
C11 C16 1.448(5) . ?
C11 O4 1.302(3) . ?
C12 C13 1.459(5) . ?
C13 C14 1.342(5) . ?
C14 C15 1.460(7) . ?
C15 C16 1.395(5) . ?
C16 C17 1.404(6) . ?
C17 N2 1.217(4) . ?
C18 C19 1.505(6) . ?
C18 N2 1.392(6) . ?
C19 C20 1.505(8) . ?
C19 O5 1.389(5) . ?
C20 O6 1.475(4) . ?
C21 C22 1.260(6) . ?
C21 O13 1.250(8) . ?
C21 O14 1.424(8) . ?
C23 C24 1.314(6) . ?
C23 O15 1.288(8) . ?
C23 O16 1.290(8) . ?
C25 C26 1.407(6) . ?
C25 O17 1.300(5) . ?
C25 O18 1.291(4) . ?
C27 C28 1.325(7) . ?
C27 O19 1.189(6) . ?
C27 O20 1.402(5) . ?
C29 N3 1.619(5) . ?
C30 N3 1.675(16) . ?
C31 N3 1.584(10) . ?
C32 N3 1.649(5) . ?
O6 Gd1 2.394(3) 6 ?
O12 Gd1 2.433(3) 6 ?
O12 Mo1 2.517(3) 6 ?

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
Mo1 Gd1 Gd2 65.431(15) . . ?
Mo1 Gd1 Mo2 78.375(11) . 6 ?
Mo2 Gd1 Gd2 105.026(13) 6 . ?
N1 Gd1 Gd2 158.18(10) . . ?
N1 Gd1 Mo1 93.11(11) . . ?
N1 Gd1 Mo2 72.56(12) . 6 ?
N1 Gd1 O7 125.97(13) . . ?
N1 Gd1 O12 76.74(14) . 6 ?
O1 Gd1 Gd2 124.62(12) . . ?
O1 Gd1 Mo1 163.43(9) . . ?
O1 Gd1 Mo2 108.53(9) . 6 ?
O1 Gd1 N1 75.33(17) . . ?
O1 Gd1 O2 127.12(11) . . ?
O1 Gd1 O6 79.62(9) . 6 ?
O1 Gd1 O7 155.28(15) . . ?
O1 Gd1 O12 136.15(12) . 6 ?
O1 Gd1 O15 79.90(15) . . ?
O2 Gd1 Gd2 92.17(8) . . ?
O2 Gd1 Mo1 36.33(7) . . ?
O2 Gd1 Mo2 94.00(8) . 6 ?
O2 Gd1 N1 66.71(12) . . ?
O2 Gd1 O7 63.33(10) . . ?
O2 Gd1 O12 68.28(9) . 6 ?
O6 Gd1 Gd2 108.05(5) 6 . ?
O6 Gd1 Mo1 111.09(5) 6 . ?
O6 Gd1 Mo2 34.69(5) 6 6 ?
O6 Gd1 N1 82.58(11) 6 . ?
O6 Gd1 O2 127.56(9) 6 . ?
O6 Gd1 O7 112.81(8) 6 . ?
O6 Gd1 O12 63.76(8) 6 6 ?
O7 Gd1 Gd2 32.53(8) . . ?
O7 Gd1 Mo1 32.91(8) . . ?
O7 Gd1 Mo2 91.47(7) . 6 ?
O12 Gd1 Gd2 90.71(6) 6 . ?
O12 Gd1 Mo1 48.66(6) 6 . ?
O12 Gd1 Mo2 29.77(6) 6 6 ?
O12 Gd1 O7 67.01(10) 6 . ?
O13 Gd1 Gd2 37.56(10) . . ?
O13 Gd1 Mo1 99.02(11) . . ?
O13 Gd1 Mo2 97.05(10) . 6 ?
O13 Gd1 N1 162.17(12) . . ?
O13 Gd1 O1 95.10(16) . . ?
O13 Gd1 O2 129.66(13) . . ?
O13 Gd1 O6 80.89(10) . 6 ?
O13 Gd1 O7 67.41(13) . . ?
O13 Gd1 O12 101.64(12) . 6 ?
O13 Gd1 O15 79.81(17) . . ?
O15 Gd1 Gd2 67.57(12) . . ?
O15 Gd1 Mo1 94.06(12) . . ?
O15 Gd1 Mo2 171.32(12) . 6 ?
O15 Gd1 N1 112.47(17) . . ?
O15 Gd1 O2 82.06(15) . . ?
O15 Gd1 O6 150.34(14) . 6 ?
O15 Gd1 O7 79.85(14) . . ?
O15 Gd1 O12 142.67(14) . 6 ?
Gd1 Gd2 Gd1 113.717(19) 6 . ?
C21 Gd2 Gd1 55.83(13) 6 6 ?
C21 Gd2 Gd1 120.12(11) . 6 ?
C21 Gd2 Gd1 120.12(11) 6 . ?
C21 Gd2 Gd1 55.83(13) . . ?
C21 Gd2 C21 173.7(3) 6 . ?
O7 Gd2 Gd1 36.52(9) . . ?
O7 Gd2 Gd1 88.24(10) 6 . ?
O7 Gd2 Gd1 88.24(10) . 6 ?
O7 Gd2 Gd1 36.52(9) 6 6 ?
O7 Gd2 C21 90.78(16) . . ?
O7 Gd2 C21 84.43(15) 6 . ?
O7 Gd2 C21 84.43(15) . 6 ?
O7 Gd2 C21 90.78(16) 6 6 ?
O7 Gd2 O7 80.51(15) 6 . ?
O7 Gd2 O13 79.64(13) . 6 ?
O7 Gd2 O13 67.28(15) 6 6 ?
O7 Gd2 O13 67.28(15) . . ?
O7 Gd2 O13 79.64(13) 6 . ?
O7 Gd2 O14 118.03(15) . . ?
O7 Gd2 O14 89.79(12) 6 . ?
O7 Gd2 O14 89.79(12) . 6 ?
O7 Gd2 O14 118.03(15) 6 6 ?
O13 Gd2 Gd1 33.45(11) 6 6 ?
O13 Gd2 Gd1 33.45(11) . . ?
O13 Gd2 Gd1 115.39(9) . 6 ?
O13 Gd2 Gd1 115.39(9) 6 . ?
O13 Gd2 C21 23.55(19) 6 6 ?
O13 Gd2 C21 151.18(18) . 6 ?
O13 Gd2 C21 151.18(18) 6 . ?
O13 Gd2 C21 23.55(19) . . ?
O13 Gd2 O13 136.5(2) 6 . ?
O14 Gd2 Gd1 82.60(13) 6 6 ?
O14 Gd2 Gd1 117.57(10) 6 . ?
O14 Gd2 Gd1 82.60(13) . . ?
O14 Gd2 Gd1 117.57(10) . 6 ?
O14 Gd2 C21 157.28(17) 6 . ?
O14 Gd2 C21 27.26(19) . . ?
O14 Gd2 C21 27.26(19) 6 6 ?
O14 Gd2 C21 157.28(17) . 6 ?
O14 Gd2 O13 50.79(17) . . ?
O14 Gd2 O13 149.18(14) 6 . ?
O14 Gd2 O13 50.79(17) 6 6 ?
O14 Gd2 O13 149.18(14) . 6 ?
O14 Gd2 O14 144.4(2) 6 . ?
O16 Gd2 Gd1 158.60(10) 6 . ?
O16 Gd2 Gd1 158.60(10) . 6 ?
O16 Gd2 Gd1 72.44(12) . . ?
O16 Gd2 Gd1 72.44(12) 6 6 ?
O16 Gd2 C21 80.70(15) . . ?
O16 Gd2 C21 102.98(16) 6 . ?
O16 Gd2 C21 102.98(16) . 6 ?
O16 Gd2 C21 80.70(15) 6 6 ?
O16 Gd2 O7 86.47(15) 6 6 ?
O16 Gd2 O7 160.06(15) . 6 ?
O16 Gd2 O7 160.06(15) 6 . ?
O16 Gd2 O7 86.47(15) . . ?
O16 Gd2 O13 81.43(14) 6 6 ?
O16 Gd2 O13 125.16(15) . 6 ?
O16 Gd2 O13 125.16(15) 6 . ?
O16 Gd2 O13 81.43(14) . . ?
O16 Gd2 O14 83.05(15) . . ?
O16 Gd2 O14 76.67(16) 6 . ?
O16 Gd2 O14 83.05(15) 6 6 ?
O16 Gd2 O14 76.67(16) . 6 ?
O16 Gd2 O16 109.7(3) 6 . ?
Mo1 Gd3 Gd4 105.644(8) . . ?
Mo2 Gd3 Gd4 64.884(8) . . ?
Mo2 Gd3 Mo1 76.582(13) . . ?
N2 Gd3 Gd4 158.29(7) . . ?
N2 Gd3 Mo1 78.75(9) . . ?
N2 Gd3 Mo2 96.40(8) . . ?
O3 Gd3 Gd4 111.39(5) . . ?
O3 Gd3 Mo1 33.69(8) . . ?
O3 Gd3 Mo2 108.99(8) . . ?
O3 Gd3 N2 84.29(10) . . ?
O3 Gd3 O5 124.90(11) . . ?
O3 Gd3 O9 63.29(10) . . ?
O3 Gd3 O10 113.75(8) . . ?
O3 Gd3 O17 83.81(9) . . ?
O3 Gd3 O19 154.90(11) . . ?
O4 Gd3 Gd4 121.93(7) . . ?
O4 Gd3 Mo1 110.17(8) . . ?
O4 Gd3 Mo2 166.57(6) . . ?
O4 Gd3 N2 74.25(10) . . ?
O4 Gd3 O3 80.10(10) . . ?
O4 Gd3 O5 128.93(8) . . ?
O4 Gd3 O9 138.05(9) . . ?
O4 Gd3 O10 152.41(9) . . ?
O4 Gd3 O17 91.23(8) . . ?
O4 Gd3 O19 82.65(11) . . ?
O5 Gd3 Gd4 91.90(5) . . ?
O5 Gd3 Mo1 93.14(8) . . ?
O5 Gd3 Mo2 37.75(6) . . ?
O5 Gd3 N2 66.49(9) . . ?
O5 Gd3 O10 64.09(6) . . ?
O9 Gd3 Gd4 91.58(5) . . ?
O9 Gd3 Mo1 29.87(6) . . ?
O9 Gd3 Mo2 46.91(6) . . ?
O9 Gd3 N2 82.03(10) . . ?
O9 Gd3 O5 67.03(10) . . ?
O9 Gd3 O10 67.32(8) . . ?
O10 Gd3 Gd4 31.80(5) . . ?
O10 Gd3 Mo1 91.21(6) . . ?
O10 Gd3 Mo2 33.08(5) . . ?
O10 Gd3 N2 128.78(9) . . ?
O17 Gd3 Gd4 39.06(5) . . ?
O17 Gd3 Mo1 97.96(8) . . ?
O17 Gd3 Mo2 99.44(6) . . ?
O17 Gd3 N2 162.61(9) . . ?
O17 Gd3 O5 130.90(7) . . ?
O17 Gd3 O9 103.72(9) . . ?
O17 Gd3 O10 67.98(7) . . ?
O17 Gd3 O19 78.46(10) . . ?
O19 Gd3 Gd4 63.64(6) . . ?
O19 Gd3 Mo1 166.88(7) . . ?
O19 Gd3 Mo2 91.46(8) . . ?
O19 Gd3 N2 108.37(11) . . ?
O19 Gd3 O5 80.19(11) . . ?
O19 Gd3 O9 138.35(10) . . ?
O19 Gd3 O10 75.72(10) . . ?
Gd3 Gd4 Gd3 115.704(10) . 6 ?
C25 Gd4 Gd3 61.37(7) . . ?
C25 Gd4 Gd3 117.53(9) 6 . ?
C25 Gd4 Gd3 61.37(7) 6 6 ?
C25 Gd4 Gd3 117.53(9) . 6 ?
C25 Gd4 C25 178.18(18) 6 . ?
O10 Gd4 Gd3 89.50(7) 6 . ?
O10 Gd4 Gd3 36.71(6) . . ?
O10 Gd4 Gd3 36.71(6) 6 6 ?
O10 Gd4 Gd3 89.50(7) . 6 ?
O10 Gd4 C25 95.75(9) 6 6 ?
O10 Gd4 C25 82.86(11) . 6 ?
O10 Gd4 C25 95.75(9) . . ?
O10 Gd4 C25 82.86(11) 6 . ?
O10 Gd4 O10 80.81(14) . 6 ?
O10 Gd4 O17 80.19(9) 6 . ?
O10 Gd4 O17 69.77(8) . . ?
O10 Gd4 O17 80.19(9) . 6 ?
O10 Gd4 O17 69.77(8) 6 6 ?
O10 Gd4 O18 84.90(10) . 6 ?
O10 Gd4 O18 121.13(7) 6 6 ?
O10 Gd4 O18 121.13(7) . . ?
O10 Gd4 O18 84.90(10) 6 . ?
O10 Gd4 O20 155.94(11) . 6 ?
O10 Gd4 O20 95.59(12) 6 6 ?
O10 Gd4 O20 155.94(11) 6 . ?
O10 Gd4 O20 95.59(12) . . ?
O17 Gd4 Gd3 116.58(7) 6 . ?
O17 Gd4 Gd3 36.09(5) . . ?
O17 Gd4 Gd3 36.09(5) 6 6 ?
O17 Gd4 Gd3 116.58(7) . 6 ?
O17 Gd4 C25 25.99(9) 6 6 ?
O17 Gd4 C25 152.63(11) . 6 ?
O17 Gd4 C25 152.63(11) 6 . ?
O17 Gd4 C25 25.99(9) . . ?
O17 Gd4 O17 140.38(15) 6 . ?
O18 Gd4 Gd3 110.76(8) 6 . ?
O18 Gd4 Gd3 86.83(5) . . ?
O18 Gd4 Gd3 86.83(5) 6 6 ?
O18 Gd4 Gd3 110.76(8) . 6 ?
O18 Gd4 C25 155.61(11) . 6 ?
O18 Gd4 C25 25.60(8) 6 6 ?
O18 Gd4 C25 25.60(8) . . ?
O18 Gd4 C25 155.61(11) 6 . ?
O18 Gd4 O17 51.54(8) 6 6 ?
O18 Gd4 O17 144.34(9) . 6 ?
O18 Gd4 O17 51.54(8) . . ?
O18 Gd4 O17 144.34(9) 6 . ?
O18 Gd4 O18 147.34(15) 6 . ?
O20 Gd4 Gd3 74.41(9) 6 6 ?
O20 Gd4 Gd3 74.41(9) . . ?
O20 Gd4 Gd3 167.13(9) . 6 ?
O20 Gd4 Gd3 167.13(9) 6 . ?
O20 Gd4 C25 73.79(13) . . ?
O20 Gd4 C25 107.47(11) 6 . ?
O20 Gd4 C25 107.47(12) . 6 ?
O20 Gd4 C25 73.79(13) 6 6 ?
O20 Gd4 O17 133.37(11) . 6 ?
O20 Gd4 O17 76.29(11) 6 6 ?
O20 Gd4 O17 133.37(11) 6 . ?
O20 Gd4 O17 76.29(11) . . ?
O20 Gd4 O18 81.87(11) . 6 ?
O20 Gd4 O18 76.60(13) 6 6 ?
O20 Gd4 O18 81.87(11) 6 . ?
O20 Gd4 O18 76.60(13) . . ?
O20 Gd4 O20 96.86(18) . 6 ?
Gd1 Mo1 Gd3 127.517(13) . . ?
O2 Mo1 Gd1 45.73(9) . . ?
O2 Mo1 Gd3 115.01(11) . . ?
O2 Mo1 O3 77.66(13) . . ?
O2 Mo1 O12 73.10(9) . 6 ?
O3 Mo1 Gd1 107.10(7) . . ?
O3 Mo1 Gd3 38.70(7) . . ?
O3 Mo1 O12 81.13(8) . 6 ?
O7 Mo1 Gd1 46.63(12) . . ?
O7 Mo1 Gd3 145.88(9) . . ?
O7 Mo1 O2 83.59(17) . . ?
O7 Mo1 O3 153.02(13) . . ?
O7 Mo1 O12 74.91(10) . 6 ?
O8 Mo1 Gd1 129.89(12) . . ?
O8 Mo1 Gd3 99.29(13) . . ?
O8 Mo1 O2 102.61(14) . . ?
O8 Mo1 O3 98.69(14) . . ?
O8 Mo1 O7 104.26(16) . . ?
O8 Mo1 O9 102.16(14) . . ?
O8 Mo1 O12 175.67(13) . 6 ?
O9 Mo1 Gd1 123.92(7) . . ?
O9 Mo1 Gd3 41.55(10) . . ?
O9 Mo1 O2 148.64(13) . . ?
O9 Mo1 O3 79.87(12) . . ?
O9 Mo1 O7 108.45(14) . . ?
O9 Mo1 O12 82.08(9) . 6 ?
O12 Mo1 Gd1 46.55(6) 6 . ?
O12 Mo1 Gd3 83.30(6) 6 . ?
Gd3 Mo2 Gd1 130.614(12) . 6 ?
O5 Mo2 Gd1 118.52(8) . 6 ?
O5 Mo2 Gd3 45.92(7) . . ?
O5 Mo2 O9 72.01(9) . . ?
O6 Mo2 Gd1 43.01(9) . 6 ?
O6 Mo2 Gd3 105.29(7) . . ?
O6 Mo2 O5 76.17(12) . . ?
O6 Mo2 O9 78.82(9) . . ?
O9 Mo2 Gd1 85.90(8) . 6 ?
O9 Mo2 Gd3 46.09(8) . . ?
O10 Mo2 Gd1 146.74(8) . 6 ?
O10 Mo2 Gd3 47.00(6) . . ?
O10 Mo2 O5 83.12(10) . . ?
O10 Mo2 O6 151.98(9) . . ?
O10 Mo2 O9 76.94(9) . . ?
O11 Mo2 Gd1 97.65(14) . 6 ?
O11 Mo2 Gd3 129.10(14) . . ?
O11 Mo2 O5 101.60(13) . . ?
O11 Mo2 O6 100.11(12) . . ?
O11 Mo2 O9 173.60(13) . . ?
O11 Mo2 O10 102.40(14) . . ?
O11 Mo2 O12 102.06(14) . . ?
O12 Mo2 Gd1 42.53(8) . 6 ?
O12 Mo2 Gd3 123.46(8) . . ?
O12 Mo2 O5 151.65(10) . . ?
O12 Mo2 O6 84.49(11) . . ?
O12 Mo2 O9 84.16(10) . . ?
O12 Mo2 O10 106.67(11) . . ?
C2 C1 C6 120.0 . . ?
O1 C1 C2 117.8(3) . . ?
O1 C1 C6 121.7(3) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C1 C6 C7 127.3(3) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 112.7(3) . . ?
N1 C7 C6 123.2(6) . . ?
N1 C8 C9 112.8(5) . . ?
C8 C9 O2 105.2(4) . . ?
C10 C9 C8 108.4(5) . . ?
C10 C9 O2 104.6(4) . . ?
C9 C10 O3 111.1(4) . . ?
C12 C11 C16 119.1(3) . . ?
O4 C11 C12 117.7(3) . . ?
O4 C11 C16 123.2(4) . . ?
C11 C12 C13 119.7(3) . . ?
C14 C13 C12 121.9(4) . . ?
C13 C14 C15 117.4(3) . . ?
C16 C15 C14 124.7(4) . . ?
C15 C16 C11 116.8(4) . . ?
C15 C16 C17 123.6(3) . . ?
C17 C16 C11 119.2(3) . . ?
N2 C17 C16 134.4(3) . . ?
N2 C18 C19 114.5(4) . . ?
C20 C19 C18 111.7(5) . . ?
O5 C19 C18 107.2(4) . . ?
O5 C19 C20 107.3(3) . . ?
O6 C20 C19 108.4(3) . . ?
C22 C21 Gd2 164.4(5) . . ?
C22 C21 O14 114.1(6) . . ?
O13 C21 Gd2 52.9(3) . . ?
O13 C21 C22 141.5(7) . . ?
O13 C21 O14 103.8(4) . . ?
O14 C21 Gd2 50.9(2) . . ?
O15 C23 C24 114.0(6) . . ?
O15 C23 O16 127.9(4) . . ?
O16 C23 C24 118.0(5) . . ?
C26 C25 Gd4 174.9(4) . . ?
O17 C25 Gd4 57.96(16) . . ?
O17 C25 C26 124.1(3) . . ?
O18 C25 Gd4 55.3(2) . . ?
O18 C25 C26 122.7(4) . . ?
O18 C25 O17 113.2(3) . . ?
C28 C27 O20 110.1(4) . . ?
O19 C27 C28 126.2(4) . . ?
O19 C27 O20 122.5(5) . . ?
C7 N1 Gd1 128.2(5) . . ?
C7 N1 C8 115.9(6) . . ?
C8 N1 Gd1 115.6(3) . . ?
C17 N2 Gd3 126.6(3) . . ?
C17 N2 C18 124.4(3) . . ?
C18 N2 Gd3 108.97(19) . . ?
C29 N3 C30 104.5(5) . . ?
C29 N3 C32 92.3(4) . . ?
C31 N3 C29 95.5(5) . . ?
C31 N3 C30 133.9(5) . . ?
C31 N3 C32 99.5(6) . . ?
C32 N3 C30 120.3(6) . . ?
C1 O1 Gd1 136.9(4) . . ?
Mo1 O2 Gd1 97.93(12) . . ?
C9 O2 Gd1 121.5(2) . . ?
C9 O2 Mo1 122.5(3) . . ?
Mo1 O3 Gd3 107.61(10) . . ?
C10 O3 Gd3 139.6(3) . . ?
C10 O3 Mo1 112.0(3) . . ?
C11 O4 Gd3 141.9(3) . . ?
Mo2 O5 Gd3 96.33(9) . . ?
C19 O5 Gd3 122.4(2) . . ?
C19 O5 Mo2 121.0(3) . . ?
Mo2 O6 Gd1 102.30(9) . 6 ?
C20 O6 Gd1 140.2(2) . 6 ?
C20 O6 Mo2 114.6(3) . . ?
Gd2 O7 Gd1 110.95(14) . . ?
Mo1 O7 Gd1 100.46(16) . . ?
Mo1 O7 Gd2 148.5(2) . . ?
Gd3 O9 Mo2 87.00(10) . . ?
Mo1 O9 Gd3 108.57(12) . . ?
Mo1 O9 Mo2 162.65(16) . . ?
Gd4 O10 Gd3 111.48(10) . . ?
Mo2 O10 Gd3 99.91(8) . . ?
Mo2 O10 Gd4 148.58(11) . . ?
Gd1 O12 Mo1 84.79(10) 6 6 ?
Mo2 O12 Gd1 107.70(10) . 6 ?
Mo2 O12 Mo1 166.81(14) . 6 ?
Gd1 O13 Gd2 108.99(17) . . ?
C21 O13 Gd1 140.6(4) . . ?
C21 O13 Gd2 103.5(4) . . ?
C21 O14 Gd2 101.8(4) . . ?
C23 O15 Gd1 136.2(4) . . ?
C23 O16 Gd2 135.7(3) . . ?
Gd3 O17 Gd4 104.85(9) . . ?
C25 O17 Gd3 153.4(2) . . ?
C25 O17 Gd4 96.04(18) . . ?
C25 O18 Gd4 99.1(2) . . ?
C27 O19 Gd3 128.6(3) . . ?
C27 O20 Gd4 124.7(4) . . ?

# REPLY (APPEND TO CIF)
_vrf_PLAT602_complex_IIIa        
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure !
RESPONSE: This is caused by the given molecular weight being increased from 
the atom count to account for 1 unsolved methanol and 14 unsolved water 
molecules.
;

# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 967304'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_IIIb
_audit_creation_date             2013-10-16
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H64 Dy6 Mo4 N4 O40, 2(C4 H12 N)'
_chemical_formula_sum            'C65 H120 Dy6 Mo4 N6 O55'
_chemical_formula_weight         3224.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
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'

_cell_length_a                   21.9826(6)
_cell_length_b                   21.9826(6)
_cell_length_c                   19.1459(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8012.4(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    4.685
_exptl_absorpt_correction_T_max  0.7056
_exptl_absorpt_correction_T_min  0.2559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4668
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20432
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.82
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8291
_reflns_number_total             10486
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.252
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         10486
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1015
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.154
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0541P)²+177.2512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2257
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C27
 1.6 with sigma of 0.02
 C25-C26
 1.6 with sigma of 0.02
 N3-C29
 1.8 with sigma of 0.02
 C26-O17
 2.3 with sigma of 0.02
 O18-C25
 1.2 with sigma of 0.02
 O17-C25
 1.2 with sigma of 0.02
 C27-O20
 1.25 with sigma of 0.02
 C30-C32
 2.4 with sigma of 0.02
 N3-C31
 1.8 with sigma of 0.02
 N3-C31
 1.5 with sigma of 0.02
3. Restrained planarity
 C26, C25, O18, O17
 with sigma of 0.1
4. Rigid bond restraints
 C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C8 \\sim C9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C16 \\sim C17: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C30) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C26) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
6.a Ternary CH refined with riding coordinates:
 C9(H9), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C18(H18A,H18B), C20(H20A,H20B)
6.c Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C12(H12), C15(H15), C14(H14),
 C13(H13), C17(H17)
6.e Fitted hexagon refined as free rotating group:
 C12(C11,C16,C15,C14,C13)
6.f Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Dy1 Dy 0.37411(2) 0.54449(2) 0.51948(3) 0.03158(12) Uani 1 1 d . . .
Dy2 Dy 0.36509(4) 0.36509(4) 0.5000 0.0402(2) Uani 1 2 d S . .
Dy3 Dy 0.63021(3) 0.65207(3) 0.33160(4) 0.0757(2) Uani 1 1 d . . .
Dy4 Dy 0.73746(5) 0.73746(5) 0.5000 0.1097(6) Uani 1 2 d S . .
Mo1 Mo 0.47978(4) 0.51940(5) 0.62602(5) 0.0379(3) Uani 1 1 d . . .
Mo2 Mo 0.53860(5) 0.66809(5) 0.46213(6) 0.0446(3) Uani 1 1 d . . .
N1 N 0.3896(4) 0.6525(4) 0.5770(4) 0.032(2) Uani 1 1 d U . .
N2 N 0.5355(5) 0.6111(5) 0.2512(5) 0.052(3) Uani 1 1 d U . .
O1 O 0.2939(3) 0.5644(4) 0.4728(4) 0.043(2) Uani 1 1 d . . .
O2 O 0.4095(4) 0.5536(4) 0.6410(4) 0.051(2) Uani 1 1 d . . .
O3 O 0.5342(4) 0.6100(5) 0.6767(4) 0.068(3) Uani 1 1 d . . .
O4 O 0.6812(5) 0.6613(5) 0.2304(6) 0.109(4) Uani 1 1 d . . .
O5 O 0.5474(4) 0.6905(3) 0.3567(5) 0.053(3) Uani 1 1 d . . .
O6 O 0.4370(3) 0.6201(3) 0.4266(4) 0.035(2) Uani 1 1 d . . .
O7 O 0.4176(3) 0.4678(3) 0.5587(3) 0.0306(19) Uani 1 1 d . . .
O8 O 0.4589(4) 0.4631(4) 0.6939(4) 0.063(3) Uani 1 1 d . . .
O9 O 0.5655(4) 0.5364(4) 0.6013(4) 0.050(3) Uani 1 1 d . . .
O10 O 0.6301(4) 0.6919(4) 0.4507(5) 0.065(3) Uani 1 1 d . . .
O11 O 0.5422(4) 0.7395(4) 0.4965(5) 0.061(3) Uani 1 1 d . . .
O12 O 0.5024(3) 0.6050(4) 0.5299(4) 0.042(2) Uani 1 1 d . . .
O13 O 0.3511(3) 0.4554(4) 0.4355(4) 0.044(2) Uani 1 1 d . . .
O14 O 0.3073(5) 0.3542(5) 0.3870(5) 0.073(3) Uani 1 1 d . . .
O15 O 0.2753(4) 0.4507(5) 0.5668(5) 0.069(3) Uani 1 1 d . . .
O16 O 0.2549(5) 0.3439(5) 0.5322(8) 0.118(5) Uani 1 1 d . . .
O17 O 0.7065(5) 0.7721(4) 0.3164(6) 0.154(5) Uani 1 1 d D . .
O18 O 0.7821(5) 0.8248(6) 0.4105(6) 0.191(10) Uani 1 1 d D . .
O19 O 0.7277(5) 0.6660(5) 0.3931(6) 0.091(4) Uani 1 1 d . . .
O20 O 0.8229(7) 0.7234(7) 0.4615(6) 0.181(9) Uani 1 1 d D . .
C1 C 0.2726(5) 0.6108(5) 0.4724(5) 0.031(3) Uani 1 1 d . . .
C2 C 0.2183(5) 0.6028(6) 0.4303(5) 0.042(3) Uani 1 1 d . . .
H2 H 0.1972 0.5629 0.4005 0.050 Uiso 1 1 calc R . .
C3 C 0.1930(6) 0.6473(7) 0.4281(6) 0.056(4) Uani 1 1 d . . .
H3 H 0.1566 0.6397 0.3964 0.068 Uiso 1 1 calc R . .
C4 C 0.2207(5) 0.7038(5) 0.4725(5) 0.038(2) Uani 1 1 d U . .
H4 H 0.2038 0.7360 0.4730 0.045 Uiso 1 1 calc R . .
C5 C 0.2709(6) 0.7116(6) 0.5138(7) 0.052(3) Uani 1 1 d U . .
H5 H 0.2882 0.7500 0.5454 0.063 Uiso 1 1 calc R . .
C6 C 0.3034(5) 0.6689(6) 0.5172(5) 0.035(3) Uani 1 1 d . . .
C7 C 0.3608(5) 0.6866(5) 0.5661(5) 0.033(3) Uani 1 1 d . . .
H7 H 0.3773 0.7289 0.5920 0.039 Uiso 1 1 calc R . .
C8 C 0.4433(5) 0.6773(6) 0.6247(7) 0.071(4) Uani 1 1 d U . .
H8A H 0.4471 0.7192 0.6482 0.085 Uiso 1 1 calc R . .
H8B H 0.4881 0.6919 0.6000 0.085 Uiso 1 1 calc R . .
C9 C 0.4317(6) 0.6221(6) 0.6798(8) 0.069(4) Uani 1 1 d U . .
H9 H 0.3942 0.6161 0.7133 0.082 Uiso 1 1 calc R . .
C10 C 0.4977(7) 0.6350(6) 0.7195(6) 0.081(4) Uani 1 1 d . . .
H10A H 0.5282 0.6858 0.7290 0.097 Uiso 1 1 calc R . .
H10B H 0.4845 0.6096 0.7646 0.097 Uiso 1 1 calc R . .
C12 C 0.7056(5) 0.6166(5) 0.1334(5) 0.175(7) Uani 1 1 d GU . .
H12 H 0.7534 0.6445 0.1469 0.210 Uiso 1 1 calc R . .
C11 C 0.6534(6) 0.6198(6) 0.1715(6) 0.090(4) Uani 1 1 d GU . .
C16 C 0.5835(6) 0.5790(8) 0.1518(8) 0.073(3) Uani 1 1 d GU . .
C15 C 0.5657(6) 0.5350(8) 0.0941(10) 0.190(5) Uani 1 1 d GU . .
H15 H 0.5179 0.5071 0.0806 0.227 Uiso 1 1 calc R . .
C14 C 0.6178(8) 0.5318(8) 0.0561(9) 0.246(5) Uani 1 1 d GU . .
H14 H 0.6057 0.5017 0.0166 0.295 Uiso 1 1 calc R . .
C13 C 0.6878(7) 0.5726(7) 0.0757(6) 0.265(4) Uani 1 1 d GU . .
H13 H 0.7234 0.5703 0.0497 0.318 Uiso 1 1 calc R . .
C17 C 0.5253(7) 0.5772(7) 0.1837(8) 0.072(3) Uani 1 1 d U . .
H17 H 0.4805 0.5544 0.1619 0.087 Uiso 1 1 calc R . .
C18 C 0.4653(6) 0.5992(6) 0.2769(6) 0.044(3) Uani 1 1 d U . .
H18A H 0.4340 0.5932 0.2371 0.053 Uiso 1 1 calc R . .
H18B H 0.4420 0.5568 0.3068 0.053 Uiso 1 1 calc R . .
C19 C 0.4815(7) 0.6630(7) 0.3176(8) 0.064(3) Uani 1 1 d U . .
H19 H 0.4867 0.7001 0.2839 0.077 Uiso 1 1 calc R . .
C20 C 0.4264(6) 0.6521(6) 0.3683(6) 0.065(4) Uani 1 1 d . . .
H20A H 0.4304 0.6976 0.3814 0.078 Uiso 1 1 calc R . .
H20B H 0.3792 0.6215 0.3481 0.078 Uiso 1 1 calc R . .
C21 C 0.3187(5) 0.4167(5) 0.3839(5) 0.038(3) Uani 1 1 d . . .
C22 C 0.2945(8) 0.4428(9) 0.3285(9) 0.118(6) Uani 1 1 d . . .
H22A H 0.2882 0.4812 0.3460 0.177 Uiso 1 1 calc R . .
H22B H 0.2496 0.4049 0.3109 0.177 Uiso 1 1 calc R . .
H22C H 0.3292 0.4602 0.2907 0.177 Uiso 1 1 calc R . .
C23 C 0.2380(8) 0.3901(9) 0.5359(8) 0.079(4) Uani 1 1 d U . .
C24 C 0.1630(8) 0.3739(10) 0.5114(8) 0.111(8) Uani 1 1 d . . .
H24A H 0.1563 0.4135 0.5235 0.167 Uiso 1 1 calc R . .
H24B H 0.1271 0.3313 0.5349 0.167 Uiso 1 1 calc R . .
H24C H 0.1588 0.3666 0.4608 0.167 Uiso 1 1 calc R . .
C25 C 0.7494(5) 0.8106(5) 0.3581(5) 0.186(4) Uani 1 1 d DU . .
C26 C 0.7808(13) 0.8898(4) 0.3319(12) 0.212(7) Uani 1 1 d DU . .
H26A H 0.7855 0.8915 0.2809 0.319 Uiso 1 1 calc R . .
H26B H 0.8270 0.9195 0.3531 0.319 Uiso 1 1 calc R . .
H26C H 0.7490 0.9070 0.3455 0.319 Uiso 1 1 calc R . .
C27 C 0.7965(6) 0.6880(5) 0.4089(5) 0.120(4) Uani 1 1 d DU . .
C28 C 0.8151(8) 0.6439(7) 0.3565(9) 0.186(6) Uani 1 1 d DU . .
H28A H 0.8052 0.5997 0.3787 0.279 Uiso 1 1 calc R . .
H28B H 0.8650 0.6710 0.3441 0.279 Uiso 1 1 calc R . .
H28C H 0.7865 0.6338 0.3141 0.279 Uiso 1 1 calc R . .
N3 N 0.2998(5) 0.3881(7) 0.7757(4) 0.209(9) Uani 1 1 d D . .
C29 C 0.3583(11) 0.4607(7) 0.8315(5) 0.194(13) Uani 1 1 d D . .
H29A H 0.3373 0.4543 0.8780 0.291 Uiso 1 1 calc R . .
H29B H 0.3658 0.5049 0.8113 0.291 Uiso 1 1 calc R . .
H29C H 0.4034 0.4621 0.8353 0.291 Uiso 1 1 calc R . .
C30 C 0.2319(5) 0.3193(17) 0.8118(15) 0.28(2) Uani 1 1 d DU . .
H30A H 0.2404 0.2796 0.8126 0.414 Uiso 1 1 calc R . .
H30B H 0.1894 0.3067 0.7847 0.414 Uiso 1 1 calc R . .
H30C H 0.2257 0.3309 0.8597 0.414 Uiso 1 1 calc R . .
C31 C 0.2648(7) 0.3858(9) 0.6984(5) 0.222(11) Uani 1 1 d D . .
H31A H 0.2261 0.3953 0.7040 0.333 Uiso 1 1 calc R . .
H31B H 0.2470 0.3392 0.6775 0.333 Uiso 1 1 calc R . .
H31C H 0.3007 0.4214 0.6678 0.333 Uiso 1 1 calc R . .
C32 C 0.3510(6) 0.3586(17) 0.7799(13) 0.31(3) Uani 1 1 d DU . .
H32A H 0.3307 0.3137 0.7550 0.466 Uiso 1 1 calc R . .
H32B H 0.3586 0.3515 0.8290 0.466 Uiso 1 1 calc R . .
H32C H 0.3960 0.3921 0.7585 0.466 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
Dy1 Dy2 3.8663(7) . ?
Dy1 Mo1 3.3380(12) . ?
Dy1 Mo2 3.4407(10) . ?
Dy1 N1 2.482(9) . ?
Dy1 O1 2.207(8) . ?
Dy1 O2 2.429(7) . ?
Dy1 O6 2.353(6) . ?
Dy1 O7 2.436(8) . ?
Dy1 O12 2.452(7) . ?
Dy1 O13 2.384(8) . ?
Dy1 O15 2.305(8) . ?
Dy2 Dy1 3.8664(7) 4_556 ?
Dy2 O7 2.254(6) 4_556 ?
Dy2 O7 2.254(6) . ?
Dy2 O13 2.485(9) 4_556 ?
Dy2 O13 2.485(9) . ?
Dy2 O14 2.460(10) 4_556 ?
Dy2 O14 2.460(10) . ?
Dy2 O16 2.310(11) . ?
Dy2 O16 2.310(11) 4_556 ?
Dy2 C21 2.903(11) 4_556 ?
Dy2 C21 2.903(11) . ?
Dy3 Dy4 3.8796(9) . ?
Dy3 Mo1 3.4221(10) 4_556 ?
Dy3 Mo2 3.3368(14) . ?
Dy3 N2 2.375(10) . ?
Dy3 O3 2.405(9) 4_556 ?
Dy3 O4 2.197(11) . ?
Dy3 O5 2.407(9) . ?
Dy3 O9 2.367(7) 4_556 ?
Dy3 O10 2.442(10) . ?
Dy3 O17 2.331(7) . ?
Dy3 O19 2.327(11) . ?
Dy4 Dy3 3.8796(9) 4_556 ?
Dy4 O10 2.259(8) 4_556 ?
Dy4 O10 2.259(8) . ?
Dy4 O18 2.388(11) . ?
Dy4 O18 2.388(11) 4_556 ?
Dy4 O19 2.523(12) 4_556 ?
Dy4 O19 2.523(12) . ?
Dy4 O20 2.179(16) 4_556 ?
Dy4 O20 2.179(16) . ?
Dy4 C27 2.706(12) 4_556 ?
Dy4 C27 2.706(12) . ?
Mo1 Dy3 3.4221(10) 4_556 ?
Mo1 O2 2.048(9) . ?
Mo1 O3 1.989(8) . ?
Mo1 O7 1.808(6) . ?
Mo1 O8 1.692(8) . ?
Mo1 O9 1.793(8) . ?
Mo1 O12 2.498(7) . ?
Mo2 O5 2.064(9) . ?
Mo2 O6 2.051(7) . ?
Mo2 O10 1.821(8) . ?
Mo2 O11 1.667(10) . ?
Mo2 O12 1.771(7) . ?
N1 C7 1.218(16) . ?
N1 C8 1.370(15) . ?
N2 C17 1.453(18) . ?
N2 C18 1.512(16) . ?
O1 C1 1.318(15) . ?
O2 C9 1.524(15) . ?
O3 Dy3 2.405(9) 4_556 ?
O3 C10 1.434(17) . ?
O4 C11 1.385(15) . ?
O5 C19 1.466(16) . ?
O6 C20 1.400(15) . ?
O9 Dy3 2.367(7) 4_556 ?
O13 C21 1.266(11) . ?
O14 C21 1.269(15) . ?
O15 C23 1.305(18) . ?
O16 C23 1.25(2) . ?
O17 C25 1.203(11) . ?
O18 C25 1.182(12) . ?
O19 C27 1.373(16) . ?
O20 C27 1.226(12) . ?
C1 C2 1.376(15) . ?
C1 C6 1.401(14) . ?
C2 C3 1.35(2) . ?
C3 C4 1.370(16) . ?
C4 C5 1.298(16) . ?
C5 C6 1.44(2) . ?
C6 C7 1.459(15) . ?
C8 C9 1.53(2) . ?
C9 C10 1.533(19) . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 C16 1.3900 . ?
C16 C15 1.3900 . ?
C16 C17 1.40(2) . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C18 C19 1.485(19) . ?
C19 C20 1.47(2) . ?
C21 C22 1.43(2) . ?
C23 C24 1.57(2) . ?
C25 C26 1.599(13) . ?
C27 C28 1.583(16) . ?
N3 C29 1.814(13) . ?
N3 C30 1.65(2) . ?
N3 C31 1.657(11) . ?
N3 C32 1.56(3) . ?

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
Mo1 Dy1 Dy2 64.88(2) . . ?
Mo1 Dy1 Mo2 77.42(3) . . ?
Mo2 Dy1 Dy2 105.81(3) . . ?
N1 Dy1 Dy2 158.6(2) . . ?
N1 Dy1 Mo1 96.5(2) . . ?
N1 Dy1 Mo2 78.37(17) . . ?
O1 Dy1 Dy2 121.65(18) . . ?
O1 Dy1 Mo1 166.2(2) . . ?
O1 Dy1 Mo2 110.00(17) . . ?
O1 Dy1 N1 74.4(3) . . ?
O1 Dy1 O2 128.8(3) . . ?
O1 Dy1 O6 78.4(3) . . ?
O1 Dy1 O7 153.0(2) . . ?
O1 Dy1 O12 137.8(2) . . ?
O1 Dy1 O13 91.5(3) . . ?
O1 Dy1 O15 81.2(3) . . ?
O2 Dy1 Dy2 91.6(2) . . ?
O2 Dy1 Mo1 37.6(2) . . ?
O2 Dy1 Mo2 94.23(16) . . ?
O2 Dy1 N1 67.1(3) . . ?
O2 Dy1 O7 62.7(3) . . ?
O2 Dy1 O12 69.1(2) . . ?
O6 Dy1 Dy2 111.12(19) . . ?
O6 Dy1 Mo1 111.52(18) . . ?
O6 Dy1 Mo2 35.58(16) . . ?
O6 Dy1 N1 84.7(3) . . ?
O6 Dy1 O2 127.9(2) . . ?
O6 Dy1 O7 115.3(2) . . ?
O6 Dy1 O12 64.4(2) . . ?
O6 Dy1 O13 83.1(2) . . ?
O7 Dy1 Dy2 32.98(13) . . ?
O7 Dy1 Mo1 31.90(14) . . ?
O7 Dy1 Mo2 91.36(13) . . ?
O7 Dy1 N1 127.7(2) . . ?
O7 Dy1 O12 66.9(2) . . ?
O12 Dy1 Dy2 91.12(19) . . ?
O12 Dy1 Mo1 48.18(18) . . ?
O12 Dy1 Mo2 29.30(17) . . ?
O12 Dy1 N1 82.8(3) . . ?
O13 Dy1 Dy2 38.4(2) . . ?
O13 Dy1 Mo1 99.0(2) . . ?
O13 Dy1 Mo2 98.11(16) . . ?
O13 Dy1 N1 163.0(3) . . ?
O13 Dy1 O2 129.9(3) . . ?
O13 Dy1 O7 68.6(2) . . ?
O13 Dy1 O12 102.4(3) . . ?
O15 Dy1 Dy2 65.2(3) . . ?
O15 Dy1 Mo1 92.0(3) . . ?
O15 Dy1 Mo2 168.6(3) . . ?
O15 Dy1 N1 107.4(3) . . ?
O15 Dy1 O2 79.5(3) . . ?
O15 Dy1 O6 152.5(3) . . ?
O15 Dy1 O7 77.3(3) . . ?
O15 Dy1 O12 140.1(3) . . ?
O15 Dy1 O13 79.2(3) . . ?
Dy1 Dy2 Dy1 115.23(2) . 4_556 ?
O7 Dy2 Dy1 36.03(19) . . ?
O7 Dy2 Dy1 89.90(19) 4_556 . ?
O7 Dy2 Dy1 89.90(19) . 4_556 ?
O7 Dy2 Dy1 36.03(19) 4_556 4_556 ?
O7 Dy2 O7 81.7(3) . 4_556 ?
O7 Dy2 O13 80.5(3) . 4_556 ?
O7 Dy2 O13 80.5(3) 4_556 . ?
O7 Dy2 O13 69.7(2) . . ?
O7 Dy2 O13 69.7(2) 4_556 4_556 ?
O7 Dy2 O14 121.1(3) 4_556 4_556 ?
O7 Dy2 O14 87.0(3) 4_556 . ?
O7 Dy2 O14 121.1(3) . . ?
O7 Dy2 O14 87.0(3) . 4_556 ?
O7 Dy2 O16 156.5(4) . 4_556 ?
O7 Dy2 O16 91.7(4) . . ?
O7 Dy2 O16 156.5(4) 4_556 . ?
O7 Dy2 O16 91.7(4) 4_556 4_556 ?
O7 Dy2 C21 95.4(3) . . ?
O7 Dy2 C21 82.9(3) 4_556 . ?
O7 Dy2 C21 82.9(3) . 4_556 ?
O7 Dy2 C21 95.4(3) 4_556 4_556 ?
O13 Dy2 Dy1 36.52(17) 4_556 4_556 ?
O13 Dy2 Dy1 116.22(16) . 4_556 ?
O13 Dy2 Dy1 116.22(16) 4_556 . ?
O13 Dy2 Dy1 36.53(17) . . ?
O13 Dy2 O13 140.5(3) 4_556 . ?
O13 Dy2 C21 25.7(2) . . ?
O13 Dy2 C21 152.6(3) 4_556 . ?
O13 Dy2 C21 25.7(2) 4_556 4_556 ?
O13 Dy2 C21 152.6(3) . 4_556 ?
O14 Dy2 Dy1 112.6(2) 4_556 . ?
O14 Dy2 Dy1 86.8(2) . . ?
O14 Dy2 Dy1 112.6(2) . 4_556 ?
O14 Dy2 Dy1 86.8(2) 4_556 4_556 ?
O14 Dy2 O13 51.4(3) 4_556 4_556 ?
O14 Dy2 O13 146.2(3) 4_556 . ?
O14 Dy2 O13 51.4(3) . . ?
O14 Dy2 O13 146.2(3) . 4_556 ?
O14 Dy2 O14 144.3(4) . 4_556 ?
O14 Dy2 C21 25.7(3) . . ?
O14 Dy2 C21 156.0(3) 4_556 . ?
O14 Dy2 C21 25.7(3) 4_556 4_556 ?
O14 Dy2 C21 156.0(3) . 4_556 ?
O16 Dy2 Dy1 167.4(4) . 4_556 ?
O16 Dy2 Dy1 167.4(4) 4_556 . ?
O16 Dy2 Dy1 72.2(3) 4_556 4_556 ?
O16 Dy2 Dy1 72.2(3) . . ?
O16 Dy2 O13 76.0(4) . . ?
O16 Dy2 O13 131.7(4) 4_556 . ?
O16 Dy2 O13 76.0(4) 4_556 4_556 ?
O16 Dy2 O13 131.7(4) . 4_556 ?
O16 Dy2 O14 80.8(4) 4_556 . ?
O16 Dy2 O14 80.8(4) . 4_556 ?
O16 Dy2 O14 77.1(5) 4_556 4_556 ?
O16 Dy2 O14 77.1(5) . . ?
O16 Dy2 O16 102.6(5) 4_556 . ?
O16 Dy2 C21 75.3(4) 4_556 4_556 ?
O16 Dy2 C21 75.3(4) . . ?
O16 Dy2 C21 106.2(4) 4_556 . ?
O16 Dy2 C21 106.2(4) . 4_556 ?
C21 Dy2 Dy1 117.0(2) 4_556 . ?
C21 Dy2 Dy1 61.6(2) 4_556 4_556 ?
C21 Dy2 Dy1 117.0(2) . 4_556 ?
C21 Dy2 Dy1 61.6(2) . . ?
C21 Dy2 C21 177.7(3) . 4_556 ?
Mo1 Dy3 Dy4 105.22(3) 4_556 . ?
Mo2 Dy3 Dy4 65.13(2) . . ?
Mo2 Dy3 Mo1 78.82(3) . 4_556 ?
N2 Dy3 Dy4 158.0(3) . . ?
N2 Dy3 Mo1 74.3(2) . 4_556 ?
N2 Dy3 Mo2 93.7(3) . . ?
N2 Dy3 O3 83.9(3) . 4_556 ?
N2 Dy3 O5 65.7(3) . . ?
N2 Dy3 O10 125.7(3) . . ?
O3 Dy3 Dy4 108.4(2) 4_556 . ?
O3 Dy3 Mo1 34.7(2) 4_556 4_556 ?
O3 Dy3 Mo2 111.5(2) 4_556 . ?
O3 Dy3 O5 128.8(3) 4_556 . ?
O3 Dy3 O10 114.5(3) 4_556 . ?
O4 Dy3 Dy4 122.0(3) . . ?
O4 Dy3 Mo1 111.1(2) . 4_556 ?
O4 Dy3 Mo2 163.3(3) . . ?
O4 Dy3 N2 76.9(4) . . ?
O4 Dy3 O3 81.5(3) . 4_556 ?
O4 Dy3 O5 125.7(4) . . ?
O4 Dy3 O9 138.8(3) . 4_556 ?
O4 Dy3 O10 151.9(3) . . ?
O4 Dy3 O17 74.9(4) . . ?
O4 Dy3 O19 92.3(4) . . ?
O5 Dy3 Dy4 92.7(2) . . ?
O5 Dy3 Mo1 95.51(15) . 4_556 ?
O5 Dy3 Mo2 37.9(2) . . ?
O5 Dy3 O10 63.4(3) . . ?
O9 Dy3 Dy4 90.70(19) 4_556 . ?
O9 Dy3 Mo1 29.5(2) 4_556 4_556 ?
O9 Dy3 Mo2 49.3(2) 4_556 . ?
O9 Dy3 N2 78.5(3) 4_556 . ?
O9 Dy3 O3 63.5(3) 4_556 4_556 ?
O9 Dy3 O5 70.4(3) 4_556 . ?
O9 Dy3 O10 67.9(2) 4_556 . ?
O10 Dy3 Dy4 32.87(19) . . ?
O10 Dy3 Mo1 92.74(17) . 4_556 ?
O10 Dy3 Mo2 32.26(19) . . ?
O17 Dy3 Dy4 68.7(3) . . ?
O17 Dy3 Mo1 173.5(3) . 4_556 ?
O17 Dy3 Mo2 96.0(3) . . ?
O17 Dy3 N2 110.2(4) . . ?
O17 Dy3 O3 148.4(4) . 4_556 ?
O17 Dy3 O5 82.5(3) . . ?
O17 Dy3 O9 145.3(4) . 4_556 ?
O17 Dy3 O10 80.8(3) . . ?
O19 Dy3 Dy4 38.7(3) . . ?
O19 Dy3 Mo1 97.2(2) . 4_556 ?
O19 Dy3 Mo2 99.9(3) . . ?
O19 Dy3 N2 162.3(4) . . ?
O19 Dy3 O3 80.6(3) . 4_556 ?
O19 Dy3 O5 131.4(4) . . ?
O19 Dy3 O9 101.9(3) . 4_556 ?
O19 Dy3 O10 69.3(4) . . ?
O19 Dy3 O17 79.7(4) . . ?
Dy3 Dy4 Dy3 113.84(3) . 4_556 ?
O10 Dy4 Dy3 35.9(3) . . ?
O10 Dy4 Dy3 89.9(2) 4_556 . ?
O10 Dy4 Dy3 89.8(2) . 4_556 ?
O10 Dy4 Dy3 35.9(3) 4_556 4_556 ?
O10 Dy4 O10 83.8(4) . 4_556 ?
O10 Dy4 O18 88.6(3) 4_556 4_556 ?
O10 Dy4 O18 88.6(3) . . ?
O10 Dy4 O18 158.4(4) 4_556 . ?
O10 Dy4 O18 158.4(4) . 4_556 ?
O10 Dy4 O19 80.4(3) . 4_556 ?
O10 Dy4 O19 68.9(4) 4_556 4_556 ?
O10 Dy4 O19 68.9(4) . . ?
O10 Dy4 O19 80.4(3) 4_556 . ?
O10 Dy4 C27 99.0(3) . . ?
O10 Dy4 C27 84.3(3) 4_556 . ?
O10 Dy4 C27 84.3(3) . 4_556 ?
O10 Dy4 C27 99.0(3) 4_556 4_556 ?
O18 Dy4 Dy3 72.5(2) 4_556 4_556 ?
O18 Dy4 Dy3 72.5(2) . . ?
O18 Dy4 Dy3 164.7(3) 4_556 . ?
O18 Dy4 Dy3 164.7(3) . 4_556 ?
O18 Dy4 O18 105.2(5) 4_556 . ?
O18 Dy4 O19 129.7(4) . 4_556 ?
O18 Dy4 O19 77.9(4) 4_556 4_556 ?
O18 Dy4 O19 129.7(4) 4_556 . ?
O18 Dy4 O19 77.9(4) . . ?
O18 Dy4 C27 76.9(4) . . ?
O18 Dy4 C27 100.3(4) 4_556 . ?
O18 Dy4 C27 76.9(4) 4_556 4_556 ?
O18 Dy4 C27 100.3(4) . 4_556 ?
O19 Dy4 Dy3 35.2(3) . . ?
O19 Dy4 Dy3 115.5(2) 4_556 . ?
O19 Dy4 Dy3 35.2(3) 4_556 4_556 ?
O19 Dy4 Dy3 115.5(2) . 4_556 ?
O19 Dy4 O19 138.5(4) . 4_556 ?
O19 Dy4 C27 153.1(3) . 4_556 ?
O19 Dy4 C27 30.2(3) . . ?
O19 Dy4 C27 30.2(3) 4_556 4_556 ?
O19 Dy4 C27 153.1(3) 4_556 . ?
O20 Dy4 Dy3 90.5(3) . . ?
O20 Dy4 Dy3 112.6(3) . 4_556 ?
O20 Dy4 Dy3 90.5(3) 4_556 4_556 ?
O20 Dy4 Dy3 112.6(3) 4_556 . ?
O20 Dy4 O10 125.4(4) 4_556 4_556 ?
O20 Dy4 O10 87.5(4) . 4_556 ?
O20 Dy4 O10 125.4(4) . . ?
O20 Dy4 O10 87.5(4) 4_556 . ?
O20 Dy4 O18 74.2(4) 4_556 . ?
O20 Dy4 O18 80.5(5) 4_556 4_556 ?
O20 Dy4 O18 80.5(5) . . ?
O20 Dy4 O18 74.2(4) . 4_556 ?
O20 Dy4 O19 143.8(4) 4_556 . ?
O20 Dy4 O19 56.5(4) 4_556 4_556 ?
O20 Dy4 O19 56.5(4) . . ?
O20 Dy4 O19 143.8(4) . 4_556 ?
O20 Dy4 O20 137.8(6) . 4_556 ?
O20 Dy4 C27 26.4(3) . . ?
O20 Dy4 C27 26.4(3) 4_556 4_556 ?
O20 Dy4 C27 150.2(4) . 4_556 ?
O20 Dy4 C27 150.2(4) 4_556 . ?
C27 Dy4 Dy3 118.3(2) . 4_556 ?
C27 Dy4 Dy3 64.4(2) 4_556 4_556 ?
C27 Dy4 Dy3 64.4(2) . . ?
C27 Dy4 Dy3 118.3(2) 4_556 . ?
C27 Dy4 C27 175.5(4) . 4_556 ?
Dy1 Mo1 Dy3 129.88(3) . 4_556 ?
O2 Mo1 Dy1 46.4(2) . . ?
O2 Mo1 Dy3 118.37(19) . 4_556 ?
O2 Mo1 O12 74.3(3) . . ?
O3 Mo1 Dy1 104.6(3) . . ?
O3 Mo1 Dy3 43.5(3) . 4_556 ?
O3 Mo1 O2 75.6(3) . . ?
O3 Mo1 O12 79.1(3) . . ?
O7 Mo1 Dy1 45.4(2) . . ?
O7 Mo1 Dy3 146.7(2) . 4_556 ?
O7 Mo1 O2 81.8(3) . . ?
O7 Mo1 O3 149.8(4) . . ?
O7 Mo1 O12 75.6(2) . . ?
O8 Mo1 Dy1 129.3(3) . . ?
O8 Mo1 Dy3 97.9(2) . 4_556 ?
O8 Mo1 O2 100.5(4) . . ?
O8 Mo1 O3 99.5(4) . . ?
O8 Mo1 O7 104.2(3) . . ?
O8 Mo1 O9 103.2(4) . . ?
O8 Mo1 O12 174.8(4) . . ?
O9 Mo1 Dy1 123.4(3) . . ?
O9 Mo1 Dy3 40.6(2) . 4_556 ?
O9 Mo1 O2 150.3(3) . . ?
O9 Mo1 O3 83.0(4) . . ?
O9 Mo1 O7 109.2(3) . . ?
O9 Mo1 O12 81.7(3) . . ?
O12 Mo1 Dy1 47.03(16) . . ?
O12 Mo1 Dy3 84.59(15) . 4_556 ?
Dy3 Mo2 Dy1 127.38(3) . . ?
O5 Mo2 Dy1 115.88(19) . . ?
O5 Mo2 Dy3 45.8(2) . . ?
O6 Mo2 Dy1 41.89(19) . . ?
O6 Mo2 Dy3 104.9(2) . . ?
O6 Mo2 O5 75.3(3) . . ?
O10 Mo2 Dy1 147.1(3) . . ?
O10 Mo2 Dy3 45.7(3) . . ?
O10 Mo2 O5 81.7(4) . . ?
O10 Mo2 O6 150.5(4) . . ?
O11 Mo2 Dy1 98.8(3) . . ?
O11 Mo2 Dy3 130.4(3) . . ?
O11 Mo2 O5 102.0(4) . . ?
O11 Mo2 O6 98.1(4) . . ?
O11 Mo2 O10 104.6(4) . . ?
O11 Mo2 O12 103.8(4) . . ?
O12 Mo2 Dy1 42.7(2) . . ?
O12 Mo2 Dy3 121.6(3) . . ?
O12 Mo2 O5 148.8(3) . . ?
O12 Mo2 O6 83.9(3) . . ?
O12 Mo2 O10 108.2(4) . . ?
C7 N1 Dy1 130.4(7) . . ?
C7 N1 C8 118.6(10) . . ?
C8 N1 Dy1 110.9(8) . . ?
C17 N2 Dy3 130.7(10) . . ?
C17 N2 C18 108.5(9) . . ?
C18 N2 Dy3 118.7(7) . . ?
C1 O1 Dy1 141.7(6) . . ?
Mo1 O2 Dy1 96.0(3) . . ?
C9 O2 Dy1 118.6(7) . . ?
C9 O2 Mo1 120.2(6) . . ?
Mo1 O3 Dy3 101.9(4) . 4_556 ?
C10 O3 Dy3 136.4(7) . 4_556 ?
C10 O3 Mo1 119.4(6) . . ?
C11 O4 Dy3 128.4(7) . . ?
Mo2 O5 Dy3 96.2(3) . . ?
C19 O5 Dy3 121.3(8) . . ?
C19 O5 Mo2 116.5(7) . . ?
Mo2 O6 Dy1 102.5(3) . . ?
C20 O6 Dy1 140.4(7) . . ?
C20 O6 Mo2 114.7(6) . . ?
Dy2 O7 Dy1 111.0(3) . . ?
Mo1 O7 Dy1 102.7(3) . . ?
Mo1 O7 Dy2 146.3(4) . . ?
Mo1 O9 Dy3 109.9(4) . 4_556 ?
Dy4 O10 Dy3 111.2(4) . . ?
Mo2 O10 Dy3 102.0(4) . . ?
Mo2 O10 Dy4 146.7(6) . . ?
Dy1 O12 Mo1 84.79(19) . . ?
Mo2 O12 Dy1 108.0(4) . . ?
Mo2 O12 Mo1 166.4(4) . . ?
Dy1 O13 Dy2 105.1(3) . . ?
C21 O13 Dy1 153.7(8) . . ?
C21 O13 Dy2 95.9(7) . . ?
C21 O14 Dy2 97.1(6) . . ?
C23 O15 Dy1 124.4(9) . . ?
C23 O16 Dy2 124.1(9) . . ?
C25 O17 Dy3 125.5(8) . . ?
C25 O18 Dy4 116.5(7) . . ?
Dy3 O19 Dy4 106.2(5) . . ?
C27 O19 Dy3 159.8(8) . . ?
C27 O19 Dy4 82.3(7) . . ?
C27 O20 Dy4 101.5(11) . . ?
O1 C1 C2 121.7(9) . . ?
O1 C1 C6 120.4(9) . . ?
C2 C1 C6 117.9(12) . . ?
C3 C2 C1 124.8(11) . . ?
C2 C3 C4 118.8(11) . . ?
C5 C4 C3 117.5(13) . . ?
C4 C5 C6 127.5(11) . . ?
C1 C6 C5 113.4(10) . . ?
C1 C6 C7 126.6(12) . . ?
C5 C6 C7 120.0(10) . . ?
N1 C7 C6 126.3(10) . . ?
N1 C8 C9 112.0(9) . . ?
O2 C9 C8 107.0(10) . . ?
O2 C9 C10 103.4(11) . . ?
C8 C9 C10 115.4(9) . . ?
O3 C10 C9 107.7(10) . . ?
C11 C12 C13 120.0 . . ?
O4 C11 C12 110.9(8) . . ?
O4 C11 C16 128.8(8) . . ?
C12 C11 C16 120.0 . . ?
C11 C16 C17 126.9(11) . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C17 113.1(11) . . ?
C16 C15 C14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C14 C13 C12 120.0 . . ?
C16 C17 N2 118.0(12) . . ?
C19 C18 N2 105.4(9) . . ?
O5 C19 C18 112.2(13) . . ?
O5 C19 C20 107.1(11) . . ?
C20 C19 C18 113.7(10) . . ?
O6 C20 C19 106.0(12) . . ?
O13 C21 Dy2 58.4(6) . . ?
O13 C21 O14 115.6(10) . . ?
O13 C21 C22 120.4(11) . . ?
O14 C21 Dy2 57.2(6) . . ?
O14 C21 C22 123.9(10) . . ?
C22 C21 Dy2 177.9(10) . . ?
O15 C23 C24 114.8(17) . . ?
O16 C23 O15 124.4(15) . . ?
O16 C23 C24 120.3(14) . . ?
O17 C25 C26 108.5(11) . . ?
O18 C25 O17 155.4(11) . . ?
O18 C25 C26 96.1(11) . . ?
O19 C27 Dy4 67.5(7) . . ?
O19 C27 C28 102.7(10) . . ?
O20 C27 Dy4 52.1(9) . . ?
O20 C27 O19 119.5(13) . . ?
O20 C27 C28 136.4(15) . . ?
C28 C27 Dy4 167.6(7) . . ?
C30 N3 C29 118.5(12) . . ?
C30 N3 C31 98.8(11) . . ?
C31 N3 C29 131.8(11) . . ?
C32 N3 C29 89.6(14) . . ?
C32 N3 C30 96.2(16) . . ?
C32 N3 C31 117.0(14) . . ?

# REPLY (APPEND TO CIF)
_vrf_PLAT602_complex_IIIb        
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure !
RESPONSE: This is caused by the given molecular weight being increased from 
the atom count to account for 1 unsolved methanol and 14 unsolved water 
molecules.
;

# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 967305'
