# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p150617
_database_code_depnum_ccdc_archive 'CCDC 1428524'
_audit_update_record             
;
2016-04-06 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H72 Al2 Dy2 N4 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H78 Al2 Dy2 N6 O18'
_chemical_formula_weight         1694.36

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'
Al Al 0.0645 0.0514 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.6565(9)
_cell_length_b                   10.6992(3)
_cell_length_c                   24.5174(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.143(3)
_cell_angle_gamma                90
_cell_volume                     7235.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18331
_cell_measurement_theta_min      2.6610
_cell_measurement_theta_max      28.7470

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             3416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.147
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'SuperNova (Mo) microfocus X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.0534
_diffrn_reflns_number            38808
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8189
_reflns_number_gt                7358
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       
;
CrysAlisPro 1.171.37.34, (Agilent Technologies, 2014)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.37.34, (Agilent Technologies, 2014)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.37.34, (Agilent Technologies, 2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0203P)²+8.2127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual-space direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8189
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_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
Dy1 Dy 0.29894(2) 0.56298(2) 0.42944(2) 0.01612(4) Uani 1 1 d . . . . .
Al1 Al 0.24127(2) 0.83536(6) 0.45112(3) 0.01566(14) Uani 1 1 d . . . . .
O1 O 0.29245(6) 0.73906(15) 0.49053(6) 0.0162(3) Uani 1 1 d . . . . .
H1 H 0.3162(9) 0.775(2) 0.4984(10) 0.019 Uiso 1 1 d . U . . .
N1 N 0.22123(7) 0.43621(18) 0.39946(8) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.18013(9) 0.5229(2) 0.38426(11) 0.0285(6) Uani 1 1 d . . . . .
H1A H 0.1596 0.5305 0.4155 0.034 Uiso 1 1 calc R U . . .
H1B H 0.1600 0.4868 0.3532 0.034 Uiso 1 1 calc R U . . .
C2 C 0.19697(9) 0.6518(2) 0.36858(10) 0.0267(6) Uani 1 1 d . . . . .
H2A H 0.2089 0.6488 0.3315 0.032 Uiso 1 1 calc R U . . .
H2B H 0.1693 0.7106 0.3677 0.032 Uiso 1 1 calc R U . . .
O2 O 0.23416(5) 0.69493(15) 0.40607(6) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.21190(9) 0.3623(2) 0.44892(10) 0.0256(5) Uani 1 1 d . . . . .
H3A H 0.2376 0.2985 0.4553 0.031 Uiso 1 1 calc R U . . .
H3B H 0.1805 0.3183 0.4428 0.031 Uiso 1 1 calc R U . . .
C4 C 0.21074(9) 0.4454(2) 0.49925(10) 0.0232(5) Uani 1 1 d . . . . .
H4A H 0.1803 0.4944 0.4973 0.028 Uiso 1 1 calc R U . . .
H4B H 0.2117 0.3929 0.5326 0.028 Uiso 1 1 calc R U . . .
O3 O 0.25085(6) 0.52695(15) 0.50209(6) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.23112(10) 0.3518(2) 0.35413(10) 0.0277(6) Uani 1 1 d . . . . .
H5A H 0.2000 0.3192 0.3374 0.033 Uiso 1 1 calc R U . . .
H5B H 0.2504 0.2797 0.3689 0.033 Uiso 1 1 calc R U . . .
C6 C 0.25821(9) 0.4150(2) 0.31066(10) 0.0263(6) Uani 1 1 d . . . . .
C7 C 0.25331(11) 0.3765(3) 0.25618(11) 0.0363(7) Uani 1 1 d . . . . .
H7A H 0.2308 0.3129 0.2449 0.044 Uiso 1 1 calc R U . . .
C8 C 0.28154(12) 0.4320(3) 0.21883(11) 0.0414(8) Uani 1 1 d . . . . .
H8A H 0.2788 0.4068 0.1816 0.050 Uiso 1 1 calc R U . . .
C9 C 0.31372(11) 0.5242(3) 0.23623(11) 0.0368(7) Uani 1 1 d . . . . .
H9A H 0.3336 0.5635 0.2113 0.044 Uiso 1 1 calc R U . . .
C10 C 0.31657(10) 0.5587(2) 0.29084(10) 0.0293(6) Uani 1 1 d . . . . .
H10A H 0.3388 0.6225 0.3027 0.035 Uiso 1 1 calc R U . . .
N2 N 0.28935(8) 0.5062(2) 0.32763(8) 0.0241(5) Uani 1 1 d . . . . .
O4 O 0.28434(6) 0.90660(15) 0.40352(6) 0.0201(3) Uani 1 1 d . . . . .
O5 O 0.33349(6) 0.74419(15) 0.38767(6) 0.0219(4) Uani 1 1 d . . . . .
C11 C 0.31972(8) 0.8554(2) 0.38083(9) 0.0192(5) Uani 1 1 d . . . . .
C12 C 0.34535(9) 0.9373(2) 0.34271(10) 0.0211(5) Uani 1 1 d . . . . .
C13 C 0.38429(10) 0.8912(3) 0.31610(11) 0.0327(6) Uani 1 1 d . . . . .
H13A H 0.3944 0.8071 0.3219 0.039 Uiso 1 1 calc R U . . .
C14 C 0.40836(11) 0.9662(3) 0.28146(13) 0.0409(7) Uani 1 1 d . . . . .
H14A H 0.4344 0.9325 0.2629 0.049 Uiso 1 1 calc R U . . .
C15 C 0.39511(10) 1.0913(3) 0.27306(11) 0.0350(7) Uani 1 1 d . . . . .
C16 C 0.35595(10) 1.1357(3) 0.29905(11) 0.0329(6) Uani 1 1 d . . . . .
H16A H 0.3457 1.2196 0.2930 0.039 Uiso 1 1 calc R U . . .
C17 C 0.33125(10) 1.0611(2) 0.33361(11) 0.0265(6) Uani 1 1 d . . . . .
H17A H 0.3046 1.0942 0.3512 0.032 Uiso 1 1 calc R U . . .
C18 C 0.42323(12) 1.1752(3) 0.23674(14) 0.0560(10) Uani 1 1 d . . . . .
H18A H 0.4295 1.2557 0.2549 0.084 Uiso 1 1 calc R U . . .
H18B H 0.4043 1.1886 0.2019 0.084 Uiso 1 1 calc R U . . .
H18C H 0.4541 1.1354 0.2299 0.084 Uiso 1 1 calc R U . . .
O6 O 0.31525(6) 0.59203(15) 0.58420(6) 0.0205(4) Uani 1 1 d . . . . .
O7 O 0.35147(6) 0.52499(16) 0.51021(6) 0.0219(4) Uani 1 1 d . . . . .
C19 C 0.34881(9) 0.5358(2) 0.56046(9) 0.0192(5) Uani 1 1 d . . . . .
C20 C 0.39016(9) 0.4824(2) 0.59596(10) 0.0222(5) Uani 1 1 d . . . . .
C21 C 0.41491(10) 0.3788(3) 0.57774(11) 0.0313(6) Uani 1 1 d . . . . .
H21A H 0.4036 0.3375 0.5450 0.038 Uiso 1 1 calc R U . . .
C22 C 0.45609(11) 0.3360(3) 0.60754(12) 0.0369(7) Uani 1 1 d . . . . .
H22A H 0.4717 0.2628 0.5956 0.044 Uiso 1 1 calc R U . . .
C23 C 0.47518(10) 0.3966(3) 0.65412(12) 0.0341(6) Uani 1 1 d . . . . .
C24 C 0.44954(10) 0.4994(3) 0.67234(11) 0.0349(7) Uani 1 1 d . . . . .
H24A H 0.4614 0.5423 0.7045 0.042 Uiso 1 1 calc R U . . .
C25 C 0.40700(10) 0.5398(2) 0.64413(10) 0.0272(6) Uani 1 1 d . . . . .
H25A H 0.3894 0.6074 0.6581 0.033 Uiso 1 1 calc R U . . .
C26 C 0.52305(11) 0.3558(4) 0.68215(14) 0.0537(9) Uani 1 1 d . . . . .
H26A H 0.5306 0.4076 0.7146 0.081 Uiso 1 1 calc R U . . .
H26B H 0.5487 0.3653 0.6569 0.081 Uiso 1 1 calc R U . . .
H26C H 0.5209 0.2680 0.6931 0.081 Uiso 1 1 calc R U . . .
O8 O 0.32820(6) 0.34852(16) 0.42565(7) 0.0245(4) Uani 1 1 d . . . . .
O9 O 0.37860(6) 0.49725(15) 0.40185(6) 0.0212(4) Uani 1 1 d . . . . .
C27 C 0.37019(9) 0.3843(2) 0.41356(9) 0.0199(5) Uani 1 1 d . . . . .
C28 C 0.41033(9) 0.2905(2) 0.41313(10) 0.0219(5) Uani 1 1 d . . . . .
C29 C 0.40555(10) 0.1735(2) 0.43662(11) 0.0303(6) Uani 1 1 d . . . . .
H29A H 0.3771 0.1538 0.4544 0.036 Uiso 1 1 calc R U . . .
C30 C 0.44238(11) 0.0842(2) 0.43435(13) 0.0362(7) Uani 1 1 d . . . . .
H30A H 0.4389 0.0049 0.4511 0.043 Uiso 1 1 calc R U . . .
C31 C 0.48389(10) 0.1106(3) 0.40786(12) 0.0352(7) Uani 1 1 d . . . . .
C32 C 0.48858(10) 0.2284(3) 0.38490(12) 0.0351(7) Uani 1 1 d . . . . .
H32A H 0.5169 0.2480 0.3669 0.042 Uiso 1 1 calc R U . . .
C33 C 0.45244(9) 0.3181(2) 0.38782(11) 0.0284(6) Uani 1 1 d . . . . .
H33A H 0.4566 0.3985 0.3724 0.034 Uiso 1 1 calc R U . . .
C34 C 0.52229(12) 0.0110(3) 0.40239(16) 0.0543(9) Uani 1 1 d . . . . .
H34A H 0.5129 -0.0427 0.3711 0.082 Uiso 1 1 calc R U . . .
H34B H 0.5254 -0.0395 0.4358 0.082 Uiso 1 1 calc R U . . .
H34C H 0.5534 0.0511 0.3968 0.082 Uiso 1 1 calc R U . . .
N41 N 0.39524(9) 0.8166(3) 0.51612(13) 0.0523(7) Uani 1 1 d . . . . .
C41 C 0.42240(11) 0.7412(3) 0.50606(13) 0.0420(7) Uani 1 1 d . . . . .
C42 C 0.45661(11) 0.6424(3) 0.49242(15) 0.0541(9) Uani 1 1 d . . . . .
H42A H 0.4463 0.6065 0.4567 0.081 Uiso 1 1 calc R U . . .
H42B H 0.4572 0.5768 0.5204 0.081 Uiso 1 1 calc R U . . .
H42C H 0.4891 0.6781 0.4912 0.081 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 O2 2.3200(15) . ?
Dy1 O3 2.3308(16) . ?
Dy1 O7 2.4046(16) . ?
Dy1 O5 2.4212(16) . ?
Dy1 O1 2.4214(16) . ?
Dy1 O8 2.4371(17) . ?
Dy1 O9 2.4538(16) . ?
Dy1 N2 2.5640(19) . ?
Dy1 N1 2.602(2) . ?
Al1 O2 1.8668(17) . ?
Al1 O3 1.8701(17) 7_566 ?
Al1 O4 1.8875(17) . ?
Al1 O6 1.8977(17) 7_566 ?
Al1 O1 1.9347(17) 7_566 ?
Al1 O1 1.9496(17) . ?
O1 Al1 1.9346(17) 7_566 ?
O1 H1 0.77(3) . ?
N1 C5 1.473(3) . ?
N1 C3 1.486(3) . ?
N1 C1 1.493(3) . ?
C1 C2 1.514(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O2 1.407(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.523(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O3 1.409(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O3 Al1 1.8701(17) 7_566 ?
C5 C6 1.506(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.348(3) . ?
C6 C7 1.395(3) . ?
C7 C8 1.380(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.376(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9500 . ?
C10 N2 1.339(3) . ?
C10 H10A 0.9500 . ?
O4 C11 1.283(3) . ?
O5 C11 1.257(3) . ?
C11 C12 1.497(3) . ?
C12 C13 1.389(4) . ?
C12 C17 1.393(3) . ?
C13 C14 1.374(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.399(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(4) . ?
C15 C18 1.518(4) . ?
C16 C17 1.380(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O6 C19 1.281(3) . ?
O6 Al1 1.8977(17) 7_566 ?
O7 C19 1.245(3) . ?
C19 C20 1.499(3) . ?
C20 C25 1.382(3) . ?
C20 C21 1.394(4) . ?
C21 C22 1.386(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.399(4) . ?
C23 C26 1.511(4) . ?
C24 C25 1.390(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O8 C27 1.278(3) . ?
O9 C27 1.268(3) . ?
C27 C28 1.497(3) . ?
C28 C29 1.388(3) . ?
C28 C33 1.390(3) . ?
C29 C30 1.400(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.391(4) . ?
C31 C34 1.516(4) . ?
C32 C33 1.391(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N41 C41 1.142(4) . ?
C41 C42 1.473(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
O2 Dy1 O3 79.41(5) . . ?
O2 Dy1 O7 135.73(5) . . ?
O3 Dy1 O7 71.75(6) . . ?
O2 Dy1 O5 74.31(5) . . ?
O3 Dy1 O5 136.06(5) . . ?
O7 Dy1 O5 104.49(6) . . ?
O2 Dy1 O1 65.73(5) . . ?
O3 Dy1 O1 65.43(5) . . ?
O7 Dy1 O1 71.91(5) . . ?
O5 Dy1 O1 71.80(5) . . ?
O2 Dy1 O8 144.70(6) . . ?
O3 Dy1 O8 94.75(6) . . ?
O7 Dy1 O8 71.93(6) . . ?
O5 Dy1 O8 126.55(5) . . ?
O1 Dy1 O8 142.73(5) . . ?
O2 Dy1 O9 143.03(5) . . ?
O3 Dy1 O9 137.44(5) . . ?
O7 Dy1 O9 71.18(5) . . ?
O5 Dy1 O9 73.93(5) . . ?
O1 Dy1 O9 120.11(5) . . ?
O8 Dy1 O9 54.02(5) . . ?
O2 Dy1 N2 83.11(6) . . ?
O3 Dy1 N2 132.86(6) . . ?
O7 Dy1 N2 140.86(6) . . ?
O5 Dy1 N2 78.12(6) . . ?
O1 Dy1 N2 141.20(6) . . ?
O8 Dy1 N2 75.59(6) . . ?
O9 Dy1 N2 72.27(6) . . ?
O2 Dy1 N1 68.91(6) . . ?
O3 Dy1 N1 67.94(6) . . ?
O7 Dy1 N1 125.60(6) . . ?
O5 Dy1 N1 129.87(6) . . ?
O1 Dy1 N1 118.93(6) . . ?
O8 Dy1 N1 76.60(6) . . ?
O9 Dy1 N1 120.82(6) . . ?
N2 Dy1 N1 64.93(7) . . ?
O2 Al1 O3 178.32(8) . 7_566 ?
O2 Al1 O4 90.19(7) . . ?
O3 Al1 O4 90.59(7) 7_566 . ?
O2 Al1 O6 90.65(7) . 7_566 ?
O3 Al1 O6 90.75(7) 7_566 7_566 ?
O4 Al1 O6 95.07(7) . 7_566 ?
O2 Al1 O1 94.04(7) . 7_566 ?
O3 Al1 O1 84.94(7) 7_566 7_566 ?
O4 Al1 O1 169.37(8) . 7_566 ?
O6 Al1 O1 94.63(7) 7_566 7_566 ?
O2 Al1 O1 84.81(7) . . ?
O3 Al1 O1 93.67(7) 7_566 . ?
O4 Al1 O1 92.97(7) . . ?
O6 Al1 O1 170.78(8) 7_566 . ?
O1 Al1 O1 77.73(8) 7_566 . ?
Al1 O1 Al1 102.27(8) 7_566 . ?
Al1 O1 Dy1 101.44(7) 7_566 . ?
Al1 O1 Dy1 100.85(7) . . ?
Al1 O1 H1 117.8(19) 7_566 . ?
Al1 O1 H1 115.7(19) . . ?
Dy1 O1 H1 116.3(19) . . ?
C5 N1 C3 110.00(19) . . ?
C5 N1 C1 111.8(2) . . ?
C3 N1 C1 111.1(2) . . ?
C5 N1 Dy1 109.77(15) . . ?
C3 N1 Dy1 103.61(14) . . ?
C1 N1 Dy1 110.19(14) . . ?
N1 C1 C2 112.7(2) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
O2 C2 C1 110.90(19) . . ?
O2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C2 O2 Al1 133.74(15) . . ?
C2 O2 Dy1 118.47(14) . . ?
Al1 O2 Dy1 107.29(7) . . ?
N1 C3 C4 111.48(19) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
O3 C4 C3 109.8(2) . . ?
O3 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
O3 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 O3 Al1 125.08(14) . 7_566 ?
C4 O3 Dy1 123.73(14) . . ?
Al1 O3 Dy1 106.90(7) 7_566 . ?
N1 C5 C6 112.8(2) . . ?
N1 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N2 C6 C7 121.7(3) . . ?
N2 C6 C5 116.5(2) . . ?
C7 C6 C5 121.8(2) . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
N2 C10 C9 122.9(3) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
C10 N2 C6 118.3(2) . . ?
C10 N2 Dy1 122.19(17) . . ?
C6 N2 Dy1 119.41(16) . . ?
C11 O4 Al1 129.13(15) . . ?
C11 O5 Dy1 133.59(15) . . ?
O5 C11 O4 125.4(2) . . ?
O5 C11 C12 119.0(2) . . ?
O4 C11 C12 115.6(2) . . ?
C13 C12 C17 118.7(2) . . ?
C13 C12 C11 120.2(2) . . ?
C17 C12 C11 121.1(2) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 117.8(2) . . ?
C16 C15 C18 121.3(3) . . ?
C14 C15 C18 120.8(3) . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C16 C17 C12 120.2(3) . . ?
C16 C17 H17A 119.9 . . ?
C12 C17 H17A 119.9 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O6 Al1 125.80(15) . 7_566 ?
C19 O7 Dy1 136.38(15) . . ?
O7 C19 O6 126.1(2) . . ?
O7 C19 C20 116.2(2) . . ?
O6 C19 C20 117.5(2) . . ?
C25 C20 C21 119.0(2) . . ?
C25 C20 C19 121.5(2) . . ?
C21 C20 C19 119.2(2) . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C22 C23 C24 117.4(2) . . ?
C22 C23 C26 120.6(3) . . ?
C24 C23 C26 122.0(3) . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C20 C25 C24 120.5(2) . . ?
C20 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O8 Dy1 92.10(14) . . ?
C27 O9 Dy1 91.59(13) . . ?
O9 C27 O8 121.5(2) . . ?
O9 C27 C28 119.3(2) . . ?
O8 C27 C28 119.2(2) . . ?
C29 C28 C33 119.0(2) . . ?
C29 C28 C27 120.6(2) . . ?
C33 C28 C27 120.4(2) . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C32 118.6(2) . . ?
C30 C31 C34 120.5(3) . . ?
C32 C31 C34 121.0(3) . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C28 C33 C32 120.3(2) . . ?
C28 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N41 C41 C42 178.8(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N41 0.77(3) 2.24(3) 2.984(3) 161(3) .

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.086

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p250504
_database_code_depnum_ccdc_archive 'CCDC 1428525'
_audit_update_record             
;
2016-04-06 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H72 Dy2 Fe2 N4 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H78 Dy2 Fe2 N6 O18'
_chemical_formula_weight         1752.10

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'
Fe Fe 0.3463 0.8444 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.4714(5)
_cell_length_b                   10.5419(2)
_cell_length_c                   24.4309(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.949(2)
_cell_angle_gamma                90
_cell_volume                     7305.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    21383
_cell_measurement_theta_min      2.6080
_cell_measurement_theta_max      29.2860

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             3520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.484
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Empirical absorption 
correction using spherical harmonics, implemented in 
SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_source                   'SuperNova (Mo) microfocus X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.0534
_diffrn_reflns_number            44580
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         29.701
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9370
_reflns_number_gt                8445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       
;
CrysAlisPro 1.171.37.34, (Agilent Technologies, 2014)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.37.34, (Agilent Technologies, 2014)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.37.34, (Agilent Technologies, 2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0179P)²+12.1389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual-space-direct methods'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9370
_refine_ls_number_parameters     458
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.003
_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
Dy1 Dy 0.29759(2) 0.55848(2) 0.42924(2) 0.02121(4) Uani 1 1 d . . . . .
Fe1 Fe 0.24107(2) 0.84209(3) 0.44780(2) 0.02056(7) Uani 1 1 d . . . . .
O1 O 0.29325(6) 0.73645(16) 0.48979(6) 0.0209(3) Uani 1 1 d D . . . .
H1 H 0.3166(9) 0.771(3) 0.4993(11) 0.025 Uiso 1 1 d D U . . .
N1 N 0.22216(8) 0.4275(2) 0.39687(9) 0.0280(5) Uani 1 1 d . . . . .
C1 C 0.18266(10) 0.5152(3) 0.37929(13) 0.0402(7) Uani 1 1 d . . . . .
H1A H 0.1638 0.4775 0.3474 0.048 Uiso 1 1 calc R U . . .
H1B H 0.1619 0.5234 0.4096 0.048 Uiso 1 1 calc R U . . .
C2 C 0.19861(11) 0.6438(3) 0.36389(12) 0.0411(7) Uani 1 1 d . . . . .
H2A H 0.2100 0.6404 0.3268 0.049 Uiso 1 1 calc R U . . .
H2B H 0.1716 0.7031 0.3626 0.049 Uiso 1 1 calc R U . . .
O2 O 0.23452(6) 0.68934(17) 0.40104(6) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.21123(10) 0.3526(3) 0.44563(11) 0.0331(6) Uani 1 1 d . . . . .
H3A H 0.2354 0.2857 0.4528 0.040 Uiso 1 1 calc R U . . .
H3B H 0.1802 0.3108 0.4380 0.040 Uiso 1 1 calc R U . . .
C4 C 0.21018(9) 0.4364(2) 0.49613(11) 0.0299(6) Uani 1 1 d . . . . .
H4A H 0.1816 0.4902 0.4927 0.036 Uiso 1 1 calc R U . . .
H4B H 0.2092 0.3830 0.5293 0.036 Uiso 1 1 calc R U . . .
O3 O 0.25082(6) 0.51372(16) 0.50112(7) 0.0241(3) Uani 1 1 d . . . . .
C5 C 0.23288(10) 0.3405(3) 0.35244(11) 0.0359(6) Uani 1 1 d . . . . .
H5A H 0.2030 0.3057 0.3348 0.043 Uiso 1 1 calc R U . . .
H5B H 0.2518 0.2686 0.3684 0.043 Uiso 1 1 calc R U . . .
C6 C 0.25949(10) 0.4047(3) 0.30955(11) 0.0327(6) Uani 1 1 d . . . . .
C7 C 0.25536(12) 0.3653(4) 0.25515(12) 0.0494(8) Uani 1 1 d . . . . .
H7A H 0.2337 0.3003 0.2434 0.059 Uiso 1 1 calc R U . . .
C8 C 0.28288(13) 0.4210(4) 0.21840(12) 0.0548(9) Uani 1 1 d . . . . .
H8A H 0.2804 0.3952 0.1810 0.066 Uiso 1 1 calc R U . . .
C9 C 0.31410(12) 0.5147(3) 0.23642(12) 0.0467(8) Uani 1 1 d . . . . .
H9A H 0.3336 0.5544 0.2118 0.056 Uiso 1 1 calc R U . . .
C10 C 0.31641(11) 0.5498(3) 0.29096(11) 0.0368(6) Uani 1 1 d . . . . .
H10A H 0.3381 0.6143 0.3034 0.044 Uiso 1 1 calc R U . . .
N2 N 0.28936(8) 0.4968(2) 0.32729(8) 0.0305(5) Uani 1 1 d . . . . .
O4 O 0.28743(6) 0.91505(16) 0.39978(7) 0.0271(4) Uani 1 1 d . . . . .
O5 O 0.33138(6) 0.74234(17) 0.38607(7) 0.0297(4) Uani 1 1 d . . . . .
C11 C 0.31998(9) 0.8564(2) 0.37780(10) 0.0254(5) Uani 1 1 d . . . . .
C12 C 0.34644(9) 0.9325(2) 0.33854(10) 0.0260(5) Uani 1 1 d . . . . .
C13 C 0.38356(10) 0.8799(3) 0.31394(12) 0.0400(7) Uani 1 1 d . . . . .
H13A H 0.3919 0.7938 0.3210 0.048 Uiso 1 1 calc R U . . .
C14 C 0.40882(11) 0.9514(3) 0.27894(14) 0.0495(9) Uani 1 1 d . . . . .
H14A H 0.4341 0.9134 0.2619 0.059 Uiso 1 1 calc R U . . .
C15 C 0.39773(11) 1.0774(3) 0.26842(13) 0.0430(7) Uani 1 1 d . . . . .
C16 C 0.35990(10) 1.1292(3) 0.29230(12) 0.0400(7) Uani 1 1 d . . . . .
H16A H 0.3512 1.2148 0.2847 0.048 Uiso 1 1 calc R U . . .
C17 C 0.33449(10) 1.0581(3) 0.32715(11) 0.0333(6) Uani 1 1 d . . . . .
H17A H 0.3087 1.0955 0.3434 0.040 Uiso 1 1 calc R U . . .
C18 C 0.42623(13) 1.1570(4) 0.23167(17) 0.0679(12) Uani 1 1 d . . . . .
H18A H 0.4361 1.2357 0.2507 0.102 Uiso 1 1 calc R U . . .
H18B H 0.4069 1.1774 0.1977 0.102 Uiso 1 1 calc R U . . .
H18C H 0.4542 1.1095 0.2229 0.102 Uiso 1 1 calc R U . . .
O6 O 0.31879(6) 0.58553(17) 0.58880(7) 0.0276(4) Uani 1 1 d . . . . .
O7 O 0.34938(6) 0.51851(18) 0.51195(7) 0.0290(4) Uani 1 1 d . . . . .
C19 C 0.35019(9) 0.5306(2) 0.56263(10) 0.0258(5) Uani 1 1 d . . . . .
C20 C 0.39250(9) 0.4809(2) 0.59643(10) 0.0273(5) Uani 1 1 d . . . . .
C21 C 0.41720(11) 0.3789(3) 0.57696(12) 0.0403(7) Uani 1 1 d . . . . .
H21A H 0.4059 0.3372 0.5439 0.048 Uiso 1 1 calc R U . . .
C22 C 0.45816(11) 0.3387(3) 0.60595(13) 0.0463(8) Uani 1 1 d . . . . .
H22A H 0.4741 0.2666 0.5933 0.056 Uiso 1 1 calc R U . . .
C23 C 0.47673(11) 0.3996(3) 0.65271(13) 0.0441(8) Uani 1 1 d . . . . .
C24 C 0.45177(11) 0.5012(3) 0.67174(13) 0.0432(7) Uani 1 1 d . . . . .
H24A H 0.4638 0.5448 0.7040 0.052 Uiso 1 1 calc R U . . .
C25 C 0.40958(10) 0.5400(3) 0.64454(11) 0.0339(6) Uani 1 1 d . . . . .
H25A H 0.3923 0.6075 0.6590 0.041 Uiso 1 1 calc R U . . .
C26 C 0.52377(13) 0.3586(4) 0.68092(16) 0.0694(12) Uani 1 1 d . . . . .
H26A H 0.5218 0.2698 0.6924 0.104 Uiso 1 1 calc R U . . .
H26B H 0.5316 0.4121 0.7133 0.104 Uiso 1 1 calc R U . . .
H26C H 0.5483 0.3675 0.6554 0.104 Uiso 1 1 calc R U . . .
O8 O 0.32695(6) 0.34257(17) 0.42586(7) 0.0287(4) Uani 1 1 d . . . . .
O9 O 0.37511(6) 0.49539(16) 0.40351(7) 0.0264(4) Uani 1 1 d . . . . .
C27 C 0.36740(9) 0.3804(2) 0.41465(10) 0.0248(5) Uani 1 1 d . . . . .
C28 C 0.40674(9) 0.2866(2) 0.41426(10) 0.0260(5) Uani 1 1 d . . . . .
C29 C 0.44805(10) 0.3176(3) 0.39109(12) 0.0361(6) Uani 1 1 d . . . . .
H29A H 0.4520 0.4002 0.3767 0.043 Uiso 1 1 calc R U . . .
C30 C 0.48375(11) 0.2283(3) 0.38892(14) 0.0454(8) Uani 1 1 d . . . . .
H30A H 0.5117 0.2505 0.3725 0.055 Uiso 1 1 calc R U . . .
C31 C 0.47940(11) 0.1087(3) 0.41008(14) 0.0422(7) Uani 1 1 d . . . . .
C32 C 0.43865(12) 0.0791(3) 0.43402(14) 0.0458(8) Uani 1 1 d . . . . .
H32A H 0.4354 -0.0027 0.4495 0.055 Uiso 1 1 calc R U . . .
C33 C 0.40239(10) 0.1664(3) 0.43595(12) 0.0380(6) Uani 1 1 d . . . . .
H33A H 0.3745 0.1435 0.4522 0.046 Uiso 1 1 calc R U . . .
C34 C 0.51759(14) 0.0103(4) 0.40551(18) 0.0680(11) Uani 1 1 d . . . . .
H34A H 0.5205 -0.0419 0.4388 0.102 Uiso 1 1 calc R U . . .
H34B H 0.5476 0.0529 0.4012 0.102 Uiso 1 1 calc R U . . .
H34C H 0.5093 -0.0438 0.3735 0.102 Uiso 1 1 calc R U . . .
N41 N 0.39271(12) 0.8166(3) 0.52042(18) 0.0774(11) Uani 1 1 d . . . . .
C41 C 0.41844(13) 0.7433(4) 0.50727(16) 0.0590(10) Uani 1 1 d . . . . .
C42 C 0.45120(14) 0.6471(5) 0.48962(19) 0.0779(13) Uani 1 1 d . . . . .
H42A H 0.4523 0.5752 0.5151 0.117 Uiso 1 1 calc R U . . .
H42B H 0.4828 0.6841 0.4894 0.117 Uiso 1 1 calc R U . . .
H42C H 0.4404 0.6178 0.4526 0.117 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 O2 2.3215(17) . ?
Dy1 O3 2.3416(16) . ?
Dy1 O1 2.3990(17) . ?
Dy1 O8 2.4285(18) . ?
Dy1 O7 2.4332(17) . ?
Dy1 O9 2.4388(17) . ?
Dy1 O5 2.4434(17) . ?
Dy1 N2 2.566(2) . ?
Dy1 N1 2.618(2) . ?
Fe1 O3 1.9676(17) 7_566 ?
Fe1 O2 1.9738(17) . ?
Fe1 O4 1.9944(17) . ?
Fe1 O6 2.0058(17) 7_566 ?
Fe1 O1 2.0548(16) 7_566 ?
Fe1 O1 2.0584(17) . ?
O1 Fe1 2.0548(16) 7_566 ?
O1 H1 0.77(2) . ?
N1 C5 1.473(3) . ?
N1 C3 1.484(3) . ?
N1 C1 1.490(3) . ?
C1 C2 1.489(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O2 1.393(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.520(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O3 1.412(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O3 Fe1 1.9677(17) 7_566 ?
C5 C6 1.506(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.338(4) . ?
C6 C7 1.387(4) . ?
C7 C8 1.373(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.375(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9A 0.9500 . ?
C10 N2 1.346(3) . ?
C10 H10A 0.9500 . ?
O4 C11 1.271(3) . ?
O5 C11 1.258(3) . ?
C11 C12 1.502(3) . ?
C12 C13 1.377(4) . ?
C12 C17 1.389(4) . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(4) . ?
C15 C18 1.515(4) . ?
C16 C17 1.384(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O6 C19 1.281(3) . ?
O6 Fe1 2.0058(17) 7_566 ?
O7 C19 1.243(3) . ?
C19 C20 1.495(3) . ?
C20 C25 1.381(4) . ?
C20 C21 1.392(4) . ?
C21 C22 1.378(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(4) . ?
C23 C26 1.515(4) . ?
C24 C25 1.384(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O8 C27 1.271(3) . ?
O9 C27 1.266(3) . ?
C27 C28 1.495(3) . ?
C28 C33 1.383(4) . ?
C28 C29 1.388(4) . ?
C29 C30 1.390(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.373(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.379(5) . ?
C31 C34 1.513(4) . ?
C32 C33 1.386(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N41 C41 1.130(5) . ?
C41 C42 1.467(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
O2 Dy1 O3 82.35(6) . . ?
O2 Dy1 O1 68.81(6) . . ?
O3 Dy1 O1 68.42(6) . . ?
O2 Dy1 O8 143.76(6) . . ?
O3 Dy1 O8 93.23(6) . . ?
O1 Dy1 O8 142.20(6) . . ?
O2 Dy1 O7 138.35(6) . . ?
O3 Dy1 O7 71.67(6) . . ?
O1 Dy1 O7 71.53(6) . . ?
O8 Dy1 O7 71.35(6) . . ?
O2 Dy1 O9 141.22(6) . . ?
O3 Dy1 O9 136.41(6) . . ?
O1 Dy1 O9 117.92(6) . . ?
O8 Dy1 O9 54.12(6) . . ?
O7 Dy1 O9 70.72(6) . . ?
O2 Dy1 O5 73.97(6) . . ?
O3 Dy1 O5 138.95(6) . . ?
O1 Dy1 O5 71.87(6) . . ?
O8 Dy1 O5 125.41(6) . . ?
O7 Dy1 O5 105.24(6) . . ?
O9 Dy1 O5 72.92(6) . . ?
O2 Dy1 N2 81.89(6) . . ?
O3 Dy1 N2 131.82(7) . . ?
O1 Dy1 N2 142.34(6) . . ?
O8 Dy1 N2 74.47(7) . . ?
O7 Dy1 N2 139.50(6) . . ?
O9 Dy1 N2 71.91(6) . . ?
O5 Dy1 N2 77.78(7) . . ?
O2 Dy1 N1 68.31(7) . . ?
O3 Dy1 N1 67.38(6) . . ?
O1 Dy1 N1 120.95(6) . . ?
O8 Dy1 N1 76.76(6) . . ?
O7 Dy1 N1 125.60(7) . . ?
O9 Dy1 N1 121.02(6) . . ?
O5 Dy1 N1 129.16(7) . . ?
N2 Dy1 N1 64.47(7) . . ?
O3 Fe1 O2 175.84(7) 7_566 . ?
O3 Fe1 O4 91.59(7) 7_566 . ?
O2 Fe1 O4 90.49(7) . . ?
O3 Fe1 O6 92.15(7) 7_566 7_566 ?
O2 Fe1 O6 91.04(7) . 7_566 ?
O4 Fe1 O6 99.86(7) . 7_566 ?
O3 Fe1 O1 82.99(7) 7_566 7_566 ?
O2 Fe1 O1 94.22(7) . 7_566 ?
O4 Fe1 O1 166.68(7) . 7_566 ?
O6 Fe1 O1 92.52(7) 7_566 7_566 ?
O3 Fe1 O1 93.53(7) 7_566 . ?
O2 Fe1 O1 82.83(7) . . ?
O4 Fe1 O1 90.91(7) . . ?
O6 Fe1 O1 167.67(7) 7_566 . ?
O1 Fe1 O1 77.36(7) 7_566 . ?
Fe1 O1 Fe1 102.65(7) 7_566 . ?
Fe1 O1 Dy1 101.28(7) 7_566 . ?
Fe1 O1 Dy1 100.90(6) . . ?
Fe1 O1 H1 115(2) 7_566 . ?
Fe1 O1 H1 118(2) . . ?
Dy1 O1 H1 117(2) . . ?
C5 N1 C3 109.4(2) . . ?
C5 N1 C1 111.9(2) . . ?
C3 N1 C1 110.8(2) . . ?
C5 N1 Dy1 109.54(15) . . ?
C3 N1 Dy1 105.16(15) . . ?
C1 N1 Dy1 109.81(16) . . ?
C2 C1 N1 113.5(2) . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O2 C2 C1 111.8(2) . . ?
O2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
O2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C2 O2 Fe1 133.28(17) . . ?
C2 O2 Dy1 119.63(16) . . ?
Fe1 O2 Dy1 106.32(7) . . ?
N1 C3 C4 111.3(2) . . ?
N1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
O3 C4 C3 109.4(2) . . ?
O3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C4 O3 Fe1 123.44(14) . 7_566 ?
C4 O3 Dy1 124.50(14) . . ?
Fe1 O3 Dy1 106.07(7) 7_566 . ?
N1 C5 C6 112.4(2) . . ?
N1 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N2 C6 C7 121.7(3) . . ?
N2 C6 C5 116.4(2) . . ?
C7 C6 C5 121.7(3) . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C8 C9 C10 118.5(3) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
N2 C10 C9 122.9(3) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
C6 N2 C10 118.2(2) . . ?
C6 N2 Dy1 120.04(17) . . ?
C10 N2 Dy1 121.69(19) . . ?
C11 O4 Fe1 127.22(16) . . ?
C11 O5 Dy1 136.24(16) . . ?
O5 C11 O4 125.8(2) . . ?
O5 C11 C12 118.5(2) . . ?
O4 C11 C12 115.8(2) . . ?
C13 C12 C17 118.7(2) . . ?
C13 C12 C11 120.7(2) . . ?
C17 C12 C11 120.6(2) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C14 118.3(3) . . ?
C16 C15 C18 120.6(3) . . ?
C14 C15 C18 121.1(3) . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C16 C17 C12 120.5(3) . . ?
C16 C17 H17A 119.8 . . ?
C12 C17 H17A 119.8 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O6 Fe1 123.51(15) . 7_566 ?
C19 O7 Dy1 140.11(16) . . ?
O7 C19 O6 126.1(2) . . ?
O7 C19 C20 117.3(2) . . ?
O6 C19 C20 116.5(2) . . ?
C25 C20 C21 119.2(2) . . ?
C25 C20 C19 121.3(2) . . ?
C21 C20 C19 119.3(2) . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C22 C23 C24 117.9(3) . . ?
C22 C23 C26 120.4(3) . . ?
C24 C23 C26 121.7(3) . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C20 C25 C24 120.2(3) . . ?
C20 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O8 Dy1 91.95(15) . . ?
C27 O9 Dy1 91.61(14) . . ?
O9 C27 O8 121.6(2) . . ?
O9 C27 C28 119.2(2) . . ?
O8 C27 C28 119.1(2) . . ?
O9 C27 Dy1 61.31(12) . . ?
O8 C27 Dy1 60.85(13) . . ?
C28 C27 Dy1 172.87(17) . . ?
C33 C28 C29 118.6(2) . . ?
C33 C28 C27 120.8(2) . . ?
C29 C28 C27 120.6(2) . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C30 C31 C32 118.3(3) . . ?
C30 C31 C34 120.9(3) . . ?
C32 C31 C34 120.8(3) . . ?
C31 C32 C33 121.4(3) . . ?
C31 C32 H32A 119.3 . . ?
C33 C32 H32A 119.3 . . ?
C28 C33 C32 120.2(3) . . ?
C28 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N41 C41 C42 179.0(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N41 0.77(2) 2.24(2) 2.988(4) 164(3) .

_refine_diff_density_max         1.000
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.081

