# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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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_jmlqy140211

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H33 Dy N6 O12'
_chemical_formula_sum            'C30 H33 Dy N6 O12'
_chemical_formula_weight         832.12

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.081(5)
_cell_length_b                   16.728(5)
_cell_length_c                   13.061(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3295.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4013
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      25.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             1668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.340
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26634
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.818
_diffrn_reflns_theta_max         29.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8746
_reflns_number_gt                6286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.997

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2426 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.019(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8746
_refine_ls_number_parameters     439
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 1.4451(5) 0.4190(5) 0.3266(7) 0.0169(18) Uani 1 1 d . . . . .
C2 C 1.4263(5) 0.3610(5) 0.2514(6) 0.0149(13) Uani 1 1 d . . . . .
C3 C 1.4955(4) 0.3327(4) 0.1900(7) 0.0149(13) Uani 1 1 d . . . . .
C4 C 1.5824(5) 0.3634(5) 0.2000(6) 0.016(2) Uani 1 1 d . . . . .
C5 C 1.5985(5) 0.4253(5) 0.2690(8) 0.0176(18) Uani 1 1 d . . . . .
C6 C 1.5303(5) 0.4535(5) 0.3337(7) 0.021(2) Uani 1 1 d . . . . .
C7 C 1.5507(6) 0.5162(5) 0.4130(8) 0.025(2) Uani 1 1 d . . . . .
H7A H 1.4994 0.5527 0.4191 0.031 Uiso 1 1 calc R U . . .
H7B H 1.6023 0.5480 0.3898 0.031 Uiso 1 1 calc R U . . .
C8 C 1.5712(7) 0.4808(7) 0.5178(8) 0.040(3) Uani 1 1 d . . . . .
H8A H 1.5199 0.4501 0.5420 0.060 Uiso 1 1 calc R U . . .
H8B H 1.5839 0.5240 0.5663 0.060 Uiso 1 1 calc R U . . .
H8C H 1.6228 0.4455 0.5127 0.060 Uiso 1 1 calc R U . . .
C9 C 1.3734(6) 0.4469(6) 0.3983(7) 0.023(2) Uani 1 1 d . . . . .
H9A H 1.3401 0.3998 0.4235 0.028 Uiso 1 1 calc R U . . .
H9B H 1.4012 0.4731 0.4582 0.028 Uiso 1 1 calc R U . . .
C10 C 1.3379(5) 0.5631(5) 0.2859(7) 0.0199(19) Uani 1 1 d . . . . .
H10 H 1.3990 0.5660 0.2686 0.024 Uiso 1 1 calc R U . . .
C11 C 1.2815(5) 0.6183(5) 0.2466(7) 0.0194(19) Uani 1 1 d . . . . .
H11 H 1.3037 0.6586 0.2023 0.023 Uiso 1 1 calc R U . . .
C12 C 1.1900(6) 0.6164(6) 0.2707(8) 0.023(2) Uani 1 1 d . . . . .
C13 C 1.1635(5) 0.5559(6) 0.3379(7) 0.020(2) Uani 1 1 d . . . . .
H13 H 1.1033 0.5527 0.3587 0.024 Uiso 1 1 calc R U . . .
C14 C 1.2238(5) 0.5006(5) 0.3747(8) 0.022(2) Uani 1 1 d . . . . .
H14 H 1.2039 0.4593 0.4191 0.027 Uiso 1 1 calc R U . . .
C15 C 1.3333(5) 0.3288(6) 0.2385(7) 0.023(2) Uani 1 1 d . . . . .
H15A H 1.3023 0.3315 0.3053 0.028 Uiso 1 1 calc R U . . .
H15B H 1.3367 0.2719 0.2182 0.028 Uiso 1 1 calc R U . . .
C16 C 1.2778(5) 0.3751(5) 0.1574(9) 0.027(3) Uani 1 1 d . . . . .
H16A H 1.2774 0.4322 0.1744 0.041 Uiso 1 1 calc R U . . .
H16B H 1.2169 0.3548 0.1571 0.041 Uiso 1 1 calc R U . . .
H16C H 1.3042 0.3676 0.0895 0.041 Uiso 1 1 calc R U . . .
C17 C 1.4758(6) 0.2711(5) 0.1082(7) 0.0189(18) Uani 1 1 d . . . . .
H17A H 1.4191 0.2851 0.0744 0.023 Uiso 1 1 calc R U . . .
H17B H 1.5231 0.2732 0.0557 0.023 Uiso 1 1 calc R U . . .
C18 C 1.4332(6) 0.1316(6) 0.0888(7) 0.025(2) Uani 1 1 d . . . . .
H18 H 1.4086 0.1467 0.0247 0.029 Uiso 1 1 calc R U . . .
C19 C 1.4304(6) 0.0534(6) 0.1175(8) 0.026(2) Uani 1 1 d . . . . .
H19 H 1.4027 0.0155 0.0737 0.032 Uiso 1 1 calc R U . . .
C20 C 1.4676(6) 0.0272(6) 0.2105(7) 0.021(2) Uani 1 1 d . . . . .
C21 C 1.5051(6) 0.0887(5) 0.2734(7) 0.0237(18) Uani 1 1 d . . . . .
H21 H 1.5298 0.0757 0.3382 0.028 Uiso 1 1 calc R U . . .
C22 C 1.5051(6) 0.1656(5) 0.2400(8) 0.0230(18) Uani 1 1 d . . . . .
H22 H 1.5310 0.2055 0.2822 0.028 Uiso 1 1 calc R U . . .
C23 C 1.6579(5) 0.3281(6) 0.1386(7) 0.023(2) Uani 1 1 d . . . . .
H23A H 1.6458 0.2708 0.1260 0.028 Uiso 1 1 calc R U . . .
H23B H 1.7133 0.3318 0.1792 0.028 Uiso 1 1 calc R U . . .
C24 C 1.6714(7) 0.3706(7) 0.0360(8) 0.035(3) Uani 1 1 d . . . . .
H24A H 1.6178 0.3651 -0.0057 0.052 Uiso 1 1 calc R U . . .
H24B H 1.7217 0.3464 -0.0001 0.052 Uiso 1 1 calc R U . . .
H24C H 1.6835 0.4274 0.0480 0.052 Uiso 1 1 calc R U . . .
C25 C 1.6871(5) 0.4671(5) 0.2676(8) 0.026(2) Uani 1 1 d . . . . .
H25A H 1.7184 0.4524 0.2037 0.031 Uiso 1 1 calc R U . . .
H25B H 1.6767 0.5255 0.2657 0.031 Uiso 1 1 calc R U . . .
C26 C 1.7546(6) 0.3751(6) 0.3917(8) 0.025(2) Uani 1 1 d . . . . .
H26 H 1.7150 0.3346 0.3693 0.030 Uiso 1 1 calc R U . . .
C27 C 1.8183(6) 0.3563(6) 0.4592(8) 0.029(2) Uani 1 1 d . . . . .
H27 H 1.8219 0.3032 0.4847 0.035 Uiso 1 1 calc R U . . .
C28 C 1.8804(6) 0.4144(6) 0.4934(8) 0.028(2) Uani 1 1 d . . . . .
C29 C 1.8633(6) 0.4921(6) 0.4609(8) 0.032(2) Uani 1 1 d . . . . .
H29 H 1.8979 0.5349 0.4869 0.038 Uiso 1 1 calc R U . . .
C30 C 1.7986(6) 0.5073(6) 0.3932(8) 0.026(2) Uani 1 1 d . . . . .
H30 H 1.7897 0.5608 0.3710 0.031 Uiso 1 1 calc R U . . .
N1 N 1.3099(4) 0.5042(4) 0.3490(6) 0.0174(15) Uani 1 1 d . . . . .
N2 N 1.4696(5) 0.1878(4) 0.1487(5) 0.0183(19) Uani 1 1 d . . . . .
N3 N 1.7454(4) 0.4489(4) 0.3552(6) 0.0209(17) Uani 1 1 d . . . . .
N4 N 0.8997(5) 0.6923(4) 0.3704(6) 0.0185(17) Uani 1 1 d . . . . .
N5 N 1.0650(6) 0.8329(5) 0.1510(6) 0.034(2) Uani 1 1 d . . . . .
N6 N 0.8552(7) 0.6898(6) 0.0170(9) 0.034(3) Uani 1 1 d . . . . .
O1 O 1.1357(4) 0.6670(4) 0.2341(6) 0.0304(16) Uani 1 1 d . . . . .
O2 O 1.4689(4) -0.0455(4) 0.2390(5) 0.0238(14) Uani 1 1 d . . . . .
O3 O 1.9475(5) 0.3972(4) 0.5466(6) 0.0381(19) Uani 1 1 d . . . . .
O4 O 0.8583(5) 0.6940(5) 0.2859(6) 0.0302(19) Uani 1 1 d . . . . .
O5 O 0.9813(4) 0.6871(4) 0.3674(5) 0.0302(16) Uani 1 1 d . . . . .
O6 O 0.8584(5) 0.6944(5) 0.4496(6) 0.043(2) Uani 1 1 d . . . . .
O7 O 1.0145(5) 0.8140(4) 0.2261(6) 0.0347(17) Uani 1 1 d . . . . .
O8 O 1.0757(5) 0.7821(4) 0.0828(6) 0.0340(17) Uani 1 1 d . . . . .
O9 O 1.1004(6) 0.8982(5) 0.1477(6) 0.060(3) Uani 1 1 d . . . . .
O10 O 0.8943(5) 0.7480(5) 0.0546(7) 0.046(2) Uani 1 1 d . . . . .
O11 O 0.8623(5) 0.6263(4) 0.0664(6) 0.0375(19) Uani 1 1 d . . . . .
O12 O 0.8102(7) 0.6945(5) -0.0591(8) 0.059(3) Uani 1 1 d . . . . .
Dy1 Dy 0.99197(2) 0.67312(2) 0.17605(6) 0.01968(10) Uani 1 1 d . . . . .


_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
C1 C2 1.410(12) . ?
C1 C6 1.411(11) . ?
C1 C9 1.504(12) . ?
C2 C3 1.398(11) . ?
C2 C15 1.513(11) . ?
C3 C4 1.414(9) . ?
C3 C17 1.513(12) . ?
C4 C5 1.393(12) . ?
C4 C23 1.513(11) . ?
C5 C6 1.413(13) . ?
C5 C25 1.509(11) . ?
C6 C7 1.505(13) . ?
C7 C8 1.523(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.501(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.353(11) . ?
C10 C11 1.355(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(11) . ?
C11 H11 0.9500 . ?
C12 O1 1.271(11) . ?
C12 C13 1.398(13) . ?
C13 C14 1.383(12) . ?
C13 H13 0.9500 . ?
C14 N1 1.342(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.556(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N2 1.493(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N2 1.341(11) . ?
C18 C19 1.362(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(13) . ?
C19 H19 0.9500 . ?
C20 O2 1.271(11) . ?
C20 C21 1.433(12) . ?
C21 C22 1.359(12) . ?
C21 H21 0.9500 . ?
C22 N2 1.359(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.531(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N3 1.475(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N3 1.330(11) . ?
C26 C27 1.341(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.422(13) . ?
C27 H27 0.9500 . ?
C28 O3 1.260(11) . ?
C28 C29 1.392(14) . ?
C29 C30 1.341(12) . ?
C29 H29 0.9500 . ?
C30 N3 1.358(11) . ?
C30 H30 0.9500 . ?
N4 O6 1.208(10) . ?
N4 O5 1.235(9) . ?
N4 O4 1.268(11) . ?
N4 Dy1 2.912(8) . ?
N5 O9 1.216(10) . ?
N5 O8 1.242(11) . ?
N5 O7 1.282(10) . ?
N5 Dy1 2.910(9) . ?
N6 O12 1.206(12) . ?
N6 O10 1.240(11) . ?
N6 O11 1.247(12) . ?
N6 Dy1 2.941(10) . ?
O1 Dy1 2.299(6) . ?
O2 Dy1 2.314(6) 4 ?
O3 Dy1 2.253(7) 2_865 ?
O4 Dy1 2.498(8) . ?
O5 Dy1 2.515(7) . ?
O7 Dy1 2.468(7) . ?
O8 Dy1 2.530(7) . ?
O10 Dy1 2.500(7) . ?
O11 Dy1 2.547(7) . ?
Dy1 O3 2.253(7) 2_864 ?
Dy1 O2 2.314(6) 4_455 ?

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
C2 C1 C6 120.6(8) . . ?
C2 C1 C9 120.2(7) . . ?
C6 C1 C9 119.1(8) . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 C15 120.5(8) . . ?
C1 C2 C15 120.6(8) . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 C17 119.3(6) . . ?
C4 C3 C17 119.6(7) . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 C23 120.1(7) . . ?
C3 C4 C23 120.5(7) . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 C25 119.4(8) . . ?
C6 C5 C25 119.8(8) . . ?
C1 C6 C5 119.1(8) . . ?
C1 C6 C7 121.1(8) . . ?
C5 C6 C7 119.7(7) . . ?
C6 C7 C8 112.9(8) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C1 112.9(7) . . ?
N1 C9 H9A 109.0 . . ?
C1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C1 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N1 C10 C11 122.1(8) . . ?
N1 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 120.8(9) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
O1 C12 C13 122.3(8) . . ?
O1 C12 C11 122.0(9) . . ?
C13 C12 C11 115.8(8) . . ?
C14 C13 C12 120.9(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N1 C14 C13 121.3(9) . . ?
N1 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C2 C15 C16 113.4(7) . . ?
C2 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C2 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C3 113.4(7) . . ?
N2 C17 H17A 108.9 . . ?
C3 C17 H17A 108.9 . . ?
N2 C17 H17B 108.9 . . ?
C3 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N2 C18 C19 121.7(9) . . ?
N2 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 121.7(9) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
O2 C20 C19 123.8(8) . . ?
O2 C20 C21 120.9(8) . . ?
C19 C20 C21 115.3(9) . . ?
C22 C21 C20 119.7(9) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N2 C22 C21 122.7(9) . . ?
N2 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C4 C23 C24 112.5(7) . . ?
C4 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C4 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C5 115.0(8) . . ?
N3 C25 H25A 108.5 . . ?
C5 C25 H25A 108.5 . . ?
N3 C25 H25B 108.5 . . ?
C5 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
N3 C26 C27 121.9(9) . . ?
N3 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C28 121.2(9) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
O3 C28 C29 122.0(9) . . ?
O3 C28 C27 123.1(9) . . ?
C29 C28 C27 114.9(9) . . ?
C30 C29 C28 120.9(9) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 N3 122.3(9) . . ?
C29 C30 H30 118.8 . . ?
N3 C30 H30 118.8 . . ?
C14 N1 C10 119.1(7) . . ?
C14 N1 C9 118.8(8) . . ?
C10 N1 C9 121.8(7) . . ?
C18 N2 C22 118.8(8) . . ?
C18 N2 C17 118.3(8) . . ?
C22 N2 C17 122.8(7) . . ?
C26 N3 C30 118.3(8) . . ?
C26 N3 C25 122.2(8) . . ?
C30 N3 C25 119.1(7) . . ?
O6 N4 O5 122.9(9) . . ?
O6 N4 O4 119.4(8) . . ?
O5 N4 O4 117.7(8) . . ?
O6 N4 Dy1 174.8(7) . . ?
O5 N4 Dy1 59.2(4) . . ?
O4 N4 Dy1 58.6(4) . . ?
O9 N5 O8 122.2(9) . . ?
O9 N5 O7 120.6(9) . . ?
O8 N5 O7 117.1(8) . . ?
O9 N5 Dy1 174.3(7) . . ?
O8 N5 Dy1 60.1(5) . . ?
O7 N5 Dy1 57.4(4) . . ?
O12 N6 O10 122.9(10) . . ?
O12 N6 O11 122.0(10) . . ?
O10 N6 O11 115.0(9) . . ?
O12 N6 Dy1 169.5(10) . . ?
O10 N6 Dy1 57.3(5) . . ?
O11 N6 Dy1 59.6(5) . . ?
C12 O1 Dy1 139.6(6) . . ?
C20 O2 Dy1 141.3(6) . 4 ?
C28 O3 Dy1 149.1(7) . 2_865 ?
N4 O4 Dy1 95.7(5) . . ?
N4 O5 Dy1 95.9(5) . . ?
N5 O7 Dy1 96.6(5) . . ?
N5 O8 Dy1 94.8(6) . . ?
N6 O10 Dy1 98.0(6) . . ?
N6 O11 Dy1 95.4(6) . . ?
O3 Dy1 O1 80.9(3) 2_864 . ?
O3 Dy1 O2 81.1(2) 2_864 4_455 ?
O1 Dy1 O2 89.1(2) . 4_455 ?
O3 Dy1 O7 129.9(2) 2_864 . ?
O1 Dy1 O7 80.0(2) . . ?
O2 Dy1 O7 143.8(3) 4_455 . ?
O3 Dy1 O4 146.2(3) 2_864 . ?
O1 Dy1 O4 125.3(3) . . ?
O2 Dy1 O4 78.7(2) 4_455 . ?
O7 Dy1 O4 80.0(3) . . ?
O3 Dy1 O10 91.4(3) 2_864 . ?
O1 Dy1 O10 141.9(3) . . ?
O2 Dy1 O10 126.8(2) 4_455 . ?
O7 Dy1 O10 76.7(3) . . ?
O4 Dy1 O10 79.6(3) . . ?
O3 Dy1 O5 145.1(3) 2_864 . ?
O1 Dy1 O5 74.7(2) . . ?
O2 Dy1 O5 73.9(2) 4_455 . ?
O7 Dy1 O5 70.0(2) . . ?
O4 Dy1 O5 50.6(2) . . ?
O10 Dy1 O5 123.1(3) . . ?
O3 Dy1 O8 79.2(3) 2_864 . ?
O1 Dy1 O8 73.8(2) . . ?
O2 Dy1 O8 155.6(2) 4_455 . ?
O7 Dy1 O8 51.0(2) . . ?
O4 Dy1 O8 125.3(2) . . ?
O10 Dy1 O8 68.1(3) . . ?
O5 Dy1 O8 116.3(2) . . ?
O3 Dy1 O11 74.3(3) 2_864 . ?
O1 Dy1 O11 153.6(3) . . ?
O2 Dy1 O11 78.5(2) 4_455 . ?
O7 Dy1 O11 123.2(2) . . ?
O4 Dy1 O11 75.3(3) . . ?
O10 Dy1 O11 49.1(2) . . ?
O5 Dy1 O11 122.6(2) . . ?
O8 Dy1 O11 109.5(3) . . ?
O3 Dy1 N5 104.0(2) 2_864 . ?
O1 Dy1 N5 73.8(2) . . ?
O2 Dy1 N5 160.8(2) 4_455 . ?
O7 Dy1 N5 26.0(2) . . ?
O4 Dy1 N5 104.0(3) . . ?
O10 Dy1 N5 72.0(2) . . ?
O5 Dy1 N5 92.9(2) . . ?
O8 Dy1 N5 25.2(2) . . ?
O11 Dy1 N5 120.7(2) . . ?
O3 Dy1 N4 154.8(2) 2_864 . ?
O1 Dy1 N4 99.7(2) . . ?
O2 Dy1 N4 73.7(2) 4_455 . ?
O7 Dy1 N4 74.3(2) . . ?
O4 Dy1 N4 25.7(2) . . ?
O10 Dy1 N4 102.5(3) . . ?
O5 Dy1 N4 24.9(2) . . ?
O8 Dy1 N4 125.4(2) . . ?
O11 Dy1 N4 99.0(2) . . ?
N5 Dy1 N4 100.2(2) . . ?
O3 Dy1 N6 78.7(3) 2_864 . ?
O1 Dy1 N6 154.0(3) . . ?
O2 Dy1 N6 103.5(3) 4_455 . ?
O7 Dy1 N6 101.1(3) . . ?
O4 Dy1 N6 80.0(3) . . ?
O10 Dy1 N6 24.7(2) . . ?
O5 Dy1 N6 130.4(3) . . ?
O8 Dy1 N6 86.6(3) . . ?
O11 Dy1 N6 25.0(2) . . ?
N5 Dy1 N6 95.7(3) . . ?
N4 Dy1 N6 105.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 5.9(12) . . . . ?
C9 C1 C2 C3 -176.1(8) . . . . ?
C6 C1 C2 C15 -175.2(8) . . . . ?
C9 C1 C2 C15 2.8(12) . . . . ?
C1 C2 C3 C4 -2.3(12) . . . . ?
C15 C2 C3 C4 178.8(8) . . . . ?
C1 C2 C3 C17 -179.3(8) . . . . ?
C15 C2 C3 C17 1.7(12) . . . . ?
C2 C3 C4 C5 -2.9(12) . . . . ?
C17 C3 C4 C5 174.2(8) . . . . ?
C2 C3 C4 C23 175.5(8) . . . . ?
C17 C3 C4 C23 -7.5(11) . . . . ?
C3 C4 C5 C6 4.5(12) . . . . ?
C23 C4 C5 C6 -173.9(8) . . . . ?
C3 C4 C5 C25 -170.1(7) . . . . ?
C23 C4 C5 C25 11.6(12) . . . . ?
C2 C1 C6 C5 -4.3(13) . . . . ?
C9 C1 C6 C5 177.7(8) . . . . ?
C2 C1 C6 C7 179.3(8) . . . . ?
C9 C1 C6 C7 1.2(12) . . . . ?
C4 C5 C6 C1 -0.9(13) . . . . ?
C25 C5 C6 C1 173.6(8) . . . . ?
C4 C5 C6 C7 175.5(8) . . . . ?
C25 C5 C6 C7 -10.0(12) . . . . ?
C1 C6 C7 C8 81.5(10) . . . . ?
C5 C6 C7 C8 -94.9(10) . . . . ?
C2 C1 C9 N1 -76.6(10) . . . . ?
C6 C1 C9 N1 101.4(9) . . . . ?
N1 C10 C11 C12 0.2(14) . . . . ?
C10 C11 C12 O1 -179.4(9) . . . . ?
C10 C11 C12 C13 1.2(13) . . . . ?
O1 C12 C13 C14 178.6(9) . . . . ?
C11 C12 C13 C14 -2.1(13) . . . . ?
C12 C13 C14 N1 1.5(14) . . . . ?
C3 C2 C15 C16 -88.3(10) . . . . ?
C1 C2 C15 C16 92.8(10) . . . . ?
C2 C3 C17 N2 -80.7(9) . . . . ?
C4 C3 C17 N2 102.2(8) . . . . ?
N2 C18 C19 C20 -1.5(14) . . . . ?
C18 C19 C20 O2 -177.9(9) . . . . ?
C18 C19 C20 C21 2.2(13) . . . . ?
O2 C20 C21 C22 178.2(8) . . . . ?
C19 C20 C21 C22 -1.9(13) . . . . ?
C20 C21 C22 N2 1.0(14) . . . . ?
C5 C4 C23 C24 -90.5(10) . . . . ?
C3 C4 C23 C24 91.2(10) . . . . ?
C4 C5 C25 N3 -108.0(10) . . . . ?
C6 C5 C25 N3 77.4(11) . . . . ?
N3 C26 C27 C28 -1.3(16) . . . . ?
C26 C27 C28 O3 -171.0(10) . . . . ?
C26 C27 C28 C29 7.0(16) . . . . ?
O3 C28 C29 C30 170.9(10) . . . . ?
C27 C28 C29 C30 -7.1(16) . . . . ?
C28 C29 C30 N3 1.8(16) . . . . ?
C13 C14 N1 C10 0.0(13) . . . . ?
C13 C14 N1 C9 174.8(8) . . . . ?
C11 C10 N1 C14 -0.9(13) . . . . ?
C11 C10 N1 C9 -175.5(8) . . . . ?
C1 C9 N1 C14 143.6(8) . . . . ?
C1 C9 N1 C10 -41.8(11) . . . . ?
C19 C18 N2 C22 0.4(13) . . . . ?
C19 C18 N2 C17 175.6(8) . . . . ?
C21 C22 N2 C18 -0.2(13) . . . . ?
C21 C22 N2 C17 -175.1(8) . . . . ?
C3 C17 N2 C18 165.2(7) . . . . ?
C3 C17 N2 C22 -19.9(11) . . . . ?
C27 C26 N3 C30 -4.5(15) . . . . ?
C27 C26 N3 C25 168.4(10) . . . . ?
C29 C30 N3 C26 4.3(15) . . . . ?
C29 C30 N3 C25 -168.8(9) . . . . ?
C5 C25 N3 C26 42.3(13) . . . . ?
C5 C25 N3 C30 -144.8(9) . . . . ?
C13 C12 O1 Dy1 -37.2(16) . . . . ?
C11 C12 O1 Dy1 143.4(8) . . . . ?
C19 C20 O2 Dy1 40.9(14) . . . 4 ?
C21 C20 O2 Dy1 -139.2(8) . . . 4 ?
C29 C28 O3 Dy1 140.8(11) . . . 2_865 ?
C27 C28 O3 Dy1 -41(2) . . . 2_865 ?
O6 N4 O4 Dy1 -174.4(7) . . . . ?
O5 N4 O4 Dy1 4.3(8) . . . . ?
O6 N4 O5 Dy1 174.4(8) . . . . ?
O4 N4 O5 Dy1 -4.3(8) . . . . ?
O9 N5 O7 Dy1 -173.7(8) . . . . ?
O8 N5 O7 Dy1 6.5(9) . . . . ?
O9 N5 O8 Dy1 173.8(9) . . . . ?
O7 N5 O8 Dy1 -6.3(8) . . . . ?
O12 N6 O10 Dy1 -167.5(12) . . . . ?
O11 N6 O10 Dy1 15.8(11) . . . . ?
O12 N6 O11 Dy1 167.9(11) . . . . ?
O10 N6 O11 Dy1 -15.5(11) . . . . ?

_refine_diff_density_max         1.318
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.119

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.166 0.796 0.384 23.0 10.2
2 0.666 0.704 0.384 23.0 9.5
3 0.334 0.296 0.884 22.9 10.2
4 0.834 0.204 0.884 23.0 9.6
_platon_squeeze_details          
;
 The residual electron density was assigned to a molecule of the water
 solvent [40/4 = 10 e per asymmetric unit; one molecule of H2O
 would give 10e].
;

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 990178'
