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

data_mm256a
_database_code_depnum_ccdc_archive 'CCDC 1501426'
_audit_update_record             
;
2016-08-29 deposited with the CCDC.
2016-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H33 Cl2 Dy2 N6 O10'
_chemical_formula_weight         1033.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.7141(4)
_cell_length_b                   30.8652(10)
_cell_length_c                   9.4224(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.162(2)
_cell_angle_gamma                90.00
_cell_volume                     3387.06(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      24.76

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    4.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_T_max  0.7698
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40825
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         24.79
_reflns_number_total             5747
_reflns_number_gt                5046
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0263P)²+184.0717P] 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_number_reflns         5747
_refine_ls_number_parameters     439
_refine_ls_number_restraints     478
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.1883
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.197
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.39351(7) 0.36331(2) 0.06663(8) 0.0246(2) Uani 1 1 d U . .
Dy2 Dy 0.54957(7) 0.38199(2) 0.45512(8) 0.0211(2) Uani 1 1 d U . .
Cl1 Cl 0.1898(4) 0.36948(16) 0.1659(5) 0.0381(11) Uani 1 1 d U . .
Cl2 Cl 0.5950(4) 0.37317(14) -0.0365(4) 0.0318(10) Uani 1 1 d U . .
O1 O 0.3240(11) 0.3458(4) -0.1513(12) 0.032(2) Uani 1 1 d U . .
O2 O 0.1715(11) 0.3659(4) -0.3635(14) 0.044(3) Uani 1 1 d U . .
O3 O 0.4825(10) 0.3306(4) 0.2684(11) 0.0259(19) Uani 1 1 d U . .
O4 O 0.7114(9) 0.3968(4) 0.5832(12) 0.028(2) Uani 1 1 d U . .
O5 O 0.8794(9) 0.3802(4) 0.7820(13) 0.032(3) Uani 1 1 d U . .
O6 O 0.4666(9) 0.4137(3) 0.2352(11) 0.0232(19) Uani 1 1 d U . .
O7 O 0.4802(11) 0.3326(4) 0.6346(12) 0.030(2) Uani 1 1 d U . .
H7D H 0.4087 0.3364 0.6376 0.045 Uiso 1 1 d R . .
H7E H 0.4922 0.3065 0.6109 0.045 Uiso 1 1 d R . .
O8 O 0.4920(10) 0.4216(4) 0.6682(11) 0.028(2) Uani 1 1 d U . .
H8B H 0.5453 0.4198 0.7366 0.042 Uiso 1 1 d R . .
H8C H 0.4312 0.4102 0.6930 0.042 Uiso 1 1 d R . .
O9 O 0.3420(10) 0.3911(4) 0.4496(12) 0.034(2) Uani 1 1 d U . .
H9A H 0.3258 0.3973 0.5331 0.051 Uiso 1 1 d R . .
H9B H 0.3087 0.3676 0.4220 0.051 Uiso 1 1 d R . .
N1 N 0.4000(12) 0.2841(4) 0.0575(13) 0.022(2) Uani 1 1 d U . .
N2 N 0.4787(12) 0.2630(4) 0.1610(14) 0.026(3) Uani 1 1 d U . .
N3 N 0.6473(13) 0.3079(5) 0.4645(14) 0.029(3) Uani 1 1 d U . .
N4 N 0.5845(11) 0.4610(4) 0.4150(13) 0.020(2) Uani 1 1 d U . .
N5 N 0.5172(11) 0.4834(4) 0.3036(14) 0.024(3) Uani 1 1 d U . .
N6 N 0.3498(12) 0.4391(5) -0.0012(14) 0.029(3) Uani 1 1 d U . .
C1 C 0.2532(14) 0.3144(5) -0.1995(17) 0.026(3) Uani 1 1 d U . .
C2 C 0.1734(16) 0.3227(6) -0.3235(17) 0.033(4) Uani 1 1 d U . .
C3 C 0.1018(17) 0.2912(7) -0.380(2) 0.041(4) Uani 1 1 d U . .
H3A H 0.0435 0.2980 -0.4542 0.049 Uiso 1 1 calc R . .
C4 C 0.1132(17) 0.2486(7) -0.329(2) 0.043(4) Uani 1 1 d U . .
H4A H 0.0668 0.2262 -0.3738 0.051 Uiso 1 1 calc R . .
C5 C 0.1896(16) 0.2394(6) -0.2162(19) 0.036(4) Uani 1 1 d U . .
H5A H 0.1953 0.2107 -0.1796 0.044 Uiso 1 1 calc R . .
C6 C 0.2611(14) 0.2720(5) -0.1526(17) 0.025(3) Uani 1 1 d U . .
C7 C 0.0773(18) 0.3791(8) -0.4666(18) 0.046(5) Uani 1 1 d U . .
H7A H 0.0850 0.4100 -0.4884 0.070 Uiso 1 1 calc R . .
H7B H 0.0044 0.3742 -0.4269 0.070 Uiso 1 1 calc R . .
H7C H 0.0788 0.3621 -0.5542 0.070 Uiso 1 1 calc R . .
C8 C 0.3426(14) 0.2582(5) -0.0276(17) 0.026(3) Uani 1 1 d U . .
H8A H 0.3521 0.2280 -0.0106 0.031 Uiso 1 1 calc R . .
C9 C 0.5139(13) 0.2904(5) 0.2604(15) 0.019(3) Uani 1 1 d U . .
C10 C 0.6086(15) 0.2762(5) 0.3708(18) 0.028(3) Uani 1 1 d U . .
O10 O 0.6959(10) 0.3825(4) 0.2876(13) 0.038(2) Uani 1 1 d U A .
C11 C 0.6557(16) 0.2350(6) 0.376(2) 0.037(4) Uani 1 1 d U . .
H11A H 0.6254 0.2131 0.3118 0.044 Uiso 1 1 calc R . .
C12 C 0.7470(17) 0.2265(6) 0.476(2) 0.042(4) Uani 1 1 d U . .
H12A H 0.7804 0.1984 0.4810 0.050 Uiso 1 1 calc R . .
C13 C 0.7897(15) 0.2581(6) 0.566(2) 0.034(4) Uani 1 1 d U . .
H13A H 0.8535 0.2524 0.6348 0.041 Uiso 1 1 calc R . .
C14 C 0.7390(15) 0.2989(6) 0.5580(18) 0.032(4) Uani 1 1 d U . .
H14A H 0.7702 0.3211 0.6204 0.038 Uiso 1 1 calc R . .
C15 C 0.7654(14) 0.4304(5) 0.6392(17) 0.025(3) Uani 1 1 d U . .
C16 C 0.8607(14) 0.4224(6) 0.7503(18) 0.031(3) Uani 1 1 d U . .
C17 C 0.9252(16) 0.4564(6) 0.811(2) 0.037(4) Uani 1 1 d U . .
H17A H 0.9874 0.4507 0.8821 0.044 Uiso 1 1 calc R . .
C18 C 0.8998(16) 0.4986(7) 0.770(2) 0.042(4) Uani 1 1 d U . .
H18A H 0.9426 0.5218 0.8157 0.050 Uiso 1 1 calc R . .
C19 C 0.8134(16) 0.5071(6) 0.664(2) 0.038(4) Uani 1 1 d U . .
H19A H 0.7997 0.5360 0.6327 0.045 Uiso 1 1 calc R . .
C20 C 0.7441(14) 0.4729(5) 0.6014(17) 0.025(3) Uani 1 1 d U . .
C21 C 0.9745(16) 0.3695(7) 0.8864(19) 0.044(5) Uani 1 1 d U . .
H21A H 0.9780 0.3381 0.9000 0.066 Uiso 1 1 calc R . .
H21B H 0.9639 0.3837 0.9772 0.066 Uiso 1 1 calc R . .
H21C H 1.0462 0.3797 0.8528 0.066 Uiso 1 1 calc R . .
C22 C 0.6597(13) 0.4861(5) 0.4849(16) 0.022(3) Uani 1 1 d U . .
H22A H 0.6596 0.5157 0.4574 0.026 Uiso 1 1 calc R . .
C23 C 0.4611(12) 0.4549(5) 0.2201(15) 0.016(3) Uani 1 1 d U . .
C24 C 0.3901(14) 0.4709(5) 0.0921(15) 0.021(3) Uani 1 1 d U . .
C25 C 0.3542(16) 0.5129(6) 0.0688(19) 0.032(4) Uani 1 1 d U . .
H25A H 0.3798 0.5348 0.1357 0.038 Uiso 1 1 calc R . .
C26 C 0.2815(16) 0.5236(6) -0.0506(19) 0.037(4) Uani 1 1 d U . .
H26A H 0.2585 0.5528 -0.0676 0.044 Uiso 1 1 calc R . .
C27 C 0.2426(16) 0.4918(6) -0.1446(18) 0.032(4) Uani 1 1 d U . .
H27A H 0.1916 0.4986 -0.2268 0.039 Uiso 1 1 calc R . .
C28 C 0.2780(14) 0.4501(6) -0.1186(18) 0.028(3) Uani 1 1 d U . .
H28A H 0.2517 0.4281 -0.1847 0.034 Uiso 1 1 calc R . .
C29 C 0.8183(13) 0.3787(6) 0.2983(17) 0.038(2) Uani 1 1 d U . .
H29A H 0.8476 0.4032 0.2445 0.045 Uiso 0.60 1 calc PR A 1
H29B H 0.8479 0.3829 0.3999 0.045 Uiso 0.60 1 calc PR A 1
H29C H 0.8461 0.3683 0.3953 0.045 Uiso 0.40 1 d PR A 2
H29D H 0.8337 0.3554 0.2310 0.045 Uiso 0.40 1 d PR A 2
C30 C 0.8645(13) 0.3428(6) 0.2539(17) 0.038(2) Uani 0.60 1 d PRU A 1
H30A H 0.9484 0.3454 0.2660 0.056 Uiso 0.60 1 calc PR A 1
H30B H 0.8380 0.3381 0.1529 0.056 Uiso 0.60 1 calc PR A 1
H30C H 0.8414 0.3182 0.3101 0.056 Uiso 0.60 1 calc PR A 1
C30' C 0.887(4) 0.4055(16) 0.263(5) 0.038(2) Uani 0.40 1 d PU A 2
H30D H 0.9648 0.3930 0.2759 0.056 Uiso 0.40 1 calc PR A 2
H30E H 0.8851 0.4313 0.3234 0.056 Uiso 0.40 1 calc PR A 2
H30F H 0.8677 0.4135 0.1632 0.056 Uiso 0.40 1 calc PR A 2


_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 O1 2.194(10) . ?
Dy1 O3 2.301(11) . ?
Dy1 O6 2.321(10) . ?
Dy1 N1 2.447(13) . ?
Dy1 N6 2.465(14) . ?
Dy1 Cl2 2.665(5) . ?
Dy1 Cl1 2.662(5) . ?
Dy1 Dy2 3.9545(10) . ?
Dy2 O4 2.183(10) . ?
Dy2 O6 2.401(10) . ?
Dy2 O3 2.435(10) . ?
Dy2 O10 2.452(13) . ?
Dy2 O9 2.443(11) . ?
Dy2 O7 2.478(11) . ?
Dy2 N4 2.508(13) . ?
Dy2 O8 2.504(11) . ?
Dy2 N3 2.553(14) . ?
O1 C1 1.32(2) . ?
O2 C2 1.39(2) . ?
O2 C7 1.45(2) . ?
O3 C9 1.298(19) . ?
O4 C15 1.296(19) . ?
O5 C16 1.35(2) . ?
O5 C21 1.44(2) . ?
O6 C23 1.280(18) . ?
N1 C8 1.27(2) . ?
N1 N2 1.426(18) . ?
N2 C9 1.30(2) . ?
N3 C14 1.34(2) . ?
N3 C10 1.36(2) . ?
N4 C22 1.298(19) . ?
N4 N5 1.423(17) . ?
N5 C23 1.308(19) . ?
N6 C28 1.36(2) . ?
N6 C24 1.37(2) . ?
C1 C6 1.38(2) . ?
C1 C2 1.44(2) . ?
C2 C3 1.35(3) . ?
C3 C4 1.40(3) . ?
C4 C5 1.34(3) . ?
C5 C6 1.40(2) . ?
C6 C8 1.50(2) . ?
C9 C10 1.50(2) . ?
C10 C11 1.38(2) . ?
O10 C29 1.431(19) . ?
C11 C12 1.37(3) . ?
C12 C13 1.36(3) . ?
C13 C14 1.39(2) . ?
C15 C20 1.38(2) . ?
C15 C16 1.47(2) . ?
C16 C17 1.38(2) . ?
C17 C18 1.38(3) . ?
C18 C19 1.37(3) . ?
C19 C20 1.42(2) . ?
C20 C22 1.45(2) . ?
C23 C24 1.47(2) . ?
C24 C25 1.37(2) . ?
C25 C26 1.38(2) . ?
C26 C27 1.37(3) . ?
C27 C28 1.37(2) . ?
C29 C30' 1.23(5) . ?
C29 C30 1.3231 . ?

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
O1 Dy1 O3 139.0(4) . . ?
O1 Dy1 O6 151.5(4) . . ?
O3 Dy1 O6 68.1(4) . . ?
O1 Dy1 N1 74.4(4) . . ?
O3 Dy1 N1 65.1(4) . . ?
O6 Dy1 N1 133.1(4) . . ?
O1 Dy1 N6 86.9(4) . . ?
O3 Dy1 N6 133.9(4) . . ?
O6 Dy1 N6 65.9(4) . . ?
N1 Dy1 N6 161.0(4) . . ?
O1 Dy1 Cl2 86.6(3) . . ?
O3 Dy1 Cl2 90.6(3) . . ?
O6 Dy1 Cl2 84.1(3) . . ?
N1 Dy1 Cl2 94.0(3) . . ?
N6 Dy1 Cl2 88.0(4) . . ?
O1 Dy1 Cl1 95.1(4) . . ?
O3 Dy1 Cl1 94.9(3) . . ?
O6 Dy1 Cl1 89.4(3) . . ?
N1 Dy1 Cl1 96.7(3) . . ?
N6 Dy1 Cl1 81.6(4) . . ?
Cl2 Dy1 Cl1 169.30(14) . . ?
O1 Dy1 Dy2 172.1(3) . . ?
O3 Dy1 Dy2 34.5(3) . . ?
O6 Dy1 Dy2 33.8(3) . . ?
N1 Dy1 Dy2 99.5(3) . . ?
N6 Dy1 Dy2 99.5(3) . . ?
Cl2 Dy1 Dy2 88.94(8) . . ?
Cl1 Dy1 Dy2 90.41(10) . . ?
O4 Dy2 O6 129.7(4) . . ?
O4 Dy2 O3 136.8(4) . . ?
O6 Dy2 O3 64.7(4) . . ?
O4 Dy2 O10 74.3(4) . . ?
O6 Dy2 O10 71.8(4) . . ?
O3 Dy2 O10 74.5(4) . . ?
O4 Dy2 O9 142.2(4) . . ?
O6 Dy2 O9 68.0(4) . . ?
O3 Dy2 O9 79.4(4) . . ?
O10 Dy2 O9 138.5(4) . . ?
O4 Dy2 O7 94.6(4) . . ?
O6 Dy2 O7 135.1(4) . . ?
O3 Dy2 O7 89.3(4) . . ?
O10 Dy2 O7 138.3(4) . . ?
O9 Dy2 O7 71.7(4) . . ?
O4 Dy2 N4 74.5(4) . . ?
O6 Dy2 N4 62.0(4) . . ?
O3 Dy2 N4 124.7(4) . . ?
O10 Dy2 N4 76.1(4) . . ?
O9 Dy2 N4 93.6(4) . . ?
O7 Dy2 N4 140.5(4) . . ?
O4 Dy2 O8 75.3(4) . . ?
O6 Dy2 O8 111.9(4) . . ?
O3 Dy2 O8 143.5(4) . . ?
O10 Dy2 O8 141.2(4) . . ?
O9 Dy2 O8 66.9(4) . . ?
O7 Dy2 O8 67.5(4) . . ?
N4 Dy2 O8 73.0(4) . . ?
O4 Dy2 N3 79.0(4) . . ?
O6 Dy2 N3 122.2(4) . . ?
O3 Dy2 N3 63.3(4) . . ?
O10 Dy2 N3 71.7(5) . . ?
O9 Dy2 N3 123.0(5) . . ?
O7 Dy2 N3 66.7(4) . . ?
N4 Dy2 N3 142.7(5) . . ?
O8 Dy2 N3 124.6(4) . . ?
O4 Dy2 Dy1 146.1(3) . . ?
O6 Dy2 Dy1 32.5(3) . . ?
O3 Dy2 Dy1 32.3(3) . . ?
O10 Dy2 Dy1 72.0(3) . . ?
O9 Dy2 Dy1 68.7(3) . . ?
O7 Dy2 Dy1 112.9(3) . . ?
N4 Dy2 Dy1 94.0(3) . . ?
O8 Dy2 Dy1 132.5(3) . . ?
N3 Dy2 Dy1 93.6(3) . . ?
C1 O1 Dy1 131.1(11) . . ?
C2 O2 C7 116.2(15) . . ?
C9 O3 Dy1 118.5(9) . . ?
C9 O3 Dy2 126.4(9) . . ?
Dy1 O3 Dy2 113.2(4) . . ?
C15 O4 Dy2 138.5(10) . . ?
C16 O5 C21 117.8(14) . . ?
C23 O6 Dy1 125.4(9) . . ?
C23 O6 Dy2 120.8(9) . . ?
Dy1 O6 Dy2 113.7(4) . . ?
C8 N1 N2 113.8(14) . . ?
C8 N1 Dy1 129.3(11) . . ?
N2 N1 Dy1 116.8(9) . . ?
C9 N2 N1 109.2(13) . . ?
C14 N3 C10 117.5(15) . . ?
C14 N3 Dy2 122.1(11) . . ?
C10 N3 Dy2 120.3(10) . . ?
C22 N4 N5 112.1(13) . . ?
C22 N4 Dy2 128.1(10) . . ?
N5 N4 Dy2 119.8(9) . . ?
C23 N5 N4 108.6(12) . . ?
C28 N6 C24 119.0(14) . . ?
C28 N6 Dy1 122.8(11) . . ?
C24 N6 Dy1 117.8(10) . . ?
O1 C1 C6 124.4(14) . . ?
O1 C1 C2 118.5(15) . . ?
C6 C1 C2 116.4(15) . . ?
C3 C2 O2 126.4(16) . . ?
C3 C2 C1 120.7(17) . . ?
O2 C2 C1 112.4(15) . . ?
C2 C3 C4 120.5(17) . . ?
C5 C4 C3 120.0(18) . . ?
C4 C5 C6 120.1(19) . . ?
C1 C6 C5 121.8(16) . . ?
C1 C6 C8 122.5(14) . . ?
C5 C6 C8 115.6(16) . . ?
N1 C8 C6 124.5(16) . . ?
N2 C9 O3 126.5(14) . . ?
N2 C9 C10 117.6(14) . . ?
O3 C9 C10 115.6(13) . . ?
N3 C10 C11 122.3(15) . . ?
N3 C10 C9 114.0(14) . . ?
C11 C10 C9 123.8(15) . . ?
C29 O10 Dy2 135.9(10) . . ?
C12 C11 C10 118.7(17) . . ?
C11 C12 C13 120.1(18) . . ?
C12 C13 C14 119.3(17) . . ?
N3 C14 C13 122.0(16) . . ?
O4 C15 C20 126.2(15) . . ?
O4 C15 C16 117.1(15) . . ?
C20 C15 C16 116.7(15) . . ?
O5 C16 C17 124.9(15) . . ?
O5 C16 C15 114.5(14) . . ?
C17 C16 C15 120.6(17) . . ?
C18 C17 C16 120.5(17) . . ?
C19 C18 C17 120.4(18) . . ?
C18 C19 C20 120.4(18) . . ?
C15 C20 C19 121.4(15) . . ?
C15 C20 C22 123.4(14) . . ?
C19 C20 C22 114.8(15) . . ?
N4 C22 C20 125.9(15) . . ?
O6 C23 N5 125.8(13) . . ?
O6 C23 C24 116.1(12) . . ?
N5 C23 C24 118.0(14) . . ?
N6 C24 C25 119.7(14) . . ?
N6 C24 C23 114.3(13) . . ?
C25 C24 C23 125.6(14) . . ?
C26 C25 C24 120.6(16) . . ?
C25 C26 C27 119.4(17) . . ?
C28 C27 C26 119.2(16) . . ?
N6 C28 C27 122.0(16) . . ?
C30' C29 C30 100(2) . . ?
C30' C29 O10 128(3) . . ?
C30 C29 O10 119.2(9) . . ?

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
O1 Dy1 Dy2 O4 58(2) . . . . ?
O3 Dy1 Dy2 O4 95.4(7) . . . . ?
O6 Dy1 Dy2 O4 -78.1(7) . . . . ?
N1 Dy1 Dy2 O4 96.6(6) . . . . ?
N6 Dy1 Dy2 O4 -85.0(6) . . . . ?
Cl2 Dy1 Dy2 O4 2.8(5) . . . . ?
Cl1 Dy1 Dy2 O4 -166.5(5) . . . . ?
O1 Dy1 Dy2 O6 137(2) . . . . ?
O3 Dy1 Dy2 O6 173.6(7) . . . . ?
N1 Dy1 Dy2 O6 174.8(6) . . . . ?
N6 Dy1 Dy2 O6 -6.8(6) . . . . ?
Cl2 Dy1 Dy2 O6 80.9(5) . . . . ?
Cl1 Dy1 Dy2 O6 -88.4(5) . . . . ?
O1 Dy1 Dy2 O3 -37(2) . . . . ?
O6 Dy1 Dy2 O3 -173.6(7) . . . . ?
N1 Dy1 Dy2 O3 1.2(6) . . . . ?
N6 Dy1 Dy2 O3 179.6(6) . . . . ?
Cl2 Dy1 Dy2 O3 -92.7(5) . . . . ?
Cl1 Dy1 Dy2 O3 98.0(5) . . . . ?
O1 Dy1 Dy2 O10 52(2) . . . . ?
O3 Dy1 Dy2 O10 89.3(6) . . . . ?
O6 Dy1 Dy2 O10 -84.2(6) . . . . ?
N1 Dy1 Dy2 O10 90.5(5) . . . . ?
N6 Dy1 Dy2 O10 -91.1(5) . . . . ?
Cl2 Dy1 Dy2 O10 -3.3(3) . . . . ?
Cl1 Dy1 Dy2 O10 -172.6(3) . . . . ?
O1 Dy1 Dy2 O9 -141(2) . . . . ?
O3 Dy1 Dy2 O9 -104.3(6) . . . . ?
O6 Dy1 Dy2 O9 82.1(6) . . . . ?
N1 Dy1 Dy2 O9 -103.1(5) . . . . ?
N6 Dy1 Dy2 O9 75.3(5) . . . . ?
Cl2 Dy1 Dy2 O9 163.0(3) . . . . ?
Cl1 Dy1 Dy2 O9 -6.3(3) . . . . ?
O1 Dy1 Dy2 O7 -83(2) . . . . ?
O3 Dy1 Dy2 O7 -46.3(6) . . . . ?
O6 Dy1 Dy2 O7 140.1(6) . . . . ?
N1 Dy1 Dy2 O7 -45.1(4) . . . . ?
N6 Dy1 Dy2 O7 133.3(5) . . . . ?
Cl2 Dy1 Dy2 O7 -138.9(3) . . . . ?
Cl1 Dy1 Dy2 O7 51.7(3) . . . . ?
O1 Dy1 Dy2 N4 126(2) . . . . ?
O3 Dy1 Dy2 N4 163.3(6) . . . . ?
O6 Dy1 Dy2 N4 -10.2(6) . . . . ?
N1 Dy1 Dy2 N4 164.5(4) . . . . ?
N6 Dy1 Dy2 N4 -17.1(5) . . . . ?
Cl2 Dy1 Dy2 N4 70.7(3) . . . . ?
Cl1 Dy1 Dy2 N4 -98.6(3) . . . . ?
O1 Dy1 Dy2 O8 -163(2) . . . . ?
O3 Dy1 Dy2 O8 -126.1(6) . . . . ?
O6 Dy1 Dy2 O8 60.3(6) . . . . ?
N1 Dy1 Dy2 O8 -124.9(5) . . . . ?
N6 Dy1 Dy2 O8 53.5(5) . . . . ?
Cl2 Dy1 Dy2 O8 141.2(4) . . . . ?
Cl1 Dy1 Dy2 O8 -28.1(4) . . . . ?
O1 Dy1 Dy2 N3 -17(2) . . . . ?
O3 Dy1 Dy2 N3 19.9(6) . . . . ?
O6 Dy1 Dy2 N3 -153.7(6) . . . . ?
N1 Dy1 Dy2 N3 21.1(5) . . . . ?
N6 Dy1 Dy2 N3 -160.5(5) . . . . ?
Cl2 Dy1 Dy2 N3 -72.8(4) . . . . ?
Cl1 Dy1 Dy2 N3 117.9(4) . . . . ?
O3 Dy1 O1 C1 49.2(17) . . . . ?
O6 Dy1 O1 C1 -152.6(12) . . . . ?
N1 Dy1 O1 C1 41.2(14) . . . . ?
N6 Dy1 O1 C1 -135.5(14) . . . . ?
Cl2 Dy1 O1 C1 136.3(14) . . . . ?
Cl1 Dy1 O1 C1 -54.3(14) . . . . ?
Dy2 Dy1 O1 C1 81(3) . . . . ?
O1 Dy1 O3 C9 7.7(15) . . . . ?
O6 Dy1 O3 C9 -161.2(12) . . . . ?
N1 Dy1 O3 C9 16.3(11) . . . . ?
N6 Dy1 O3 C9 -165.6(10) . . . . ?
Cl2 Dy1 O3 C9 -77.8(11) . . . . ?
Cl1 Dy1 O3 C9 111.3(11) . . . . ?
Dy2 Dy1 O3 C9 -165.0(14) . . . . ?
O1 Dy1 O3 Dy2 172.8(5) . . . . ?
O6 Dy1 O3 Dy2 3.8(4) . . . . ?
N1 Dy1 O3 Dy2 -178.7(7) . . . . ?
N6 Dy1 O3 Dy2 -0.6(9) . . . . ?
Cl2 Dy1 O3 Dy2 87.2(4) . . . . ?
Cl1 Dy1 O3 Dy2 -83.6(5) . . . . ?
O4 Dy2 O3 C9 37.9(15) . . . . ?
O6 Dy2 O3 C9 159.8(14) . . . . ?
O10 Dy2 O3 C9 83.0(13) . . . . ?
O9 Dy2 O3 C9 -129.7(13) . . . . ?
O7 Dy2 O3 C9 -58.1(13) . . . . ?
N4 Dy2 O3 C9 143.3(12) . . . . ?
O8 Dy2 O3 C9 -106.9(13) . . . . ?
N3 Dy2 O3 C9 6.0(12) . . . . ?
Dy1 Dy2 O3 C9 163.6(16) . . . . ?
O4 Dy2 O3 Dy1 -125.7(6) . . . . ?
O6 Dy2 O3 Dy1 -3.8(4) . . . . ?
O10 Dy2 O3 Dy1 -80.7(5) . . . . ?
O9 Dy2 O3 Dy1 66.7(5) . . . . ?
O7 Dy2 O3 Dy1 138.2(5) . . . . ?
N4 Dy2 O3 Dy1 -20.4(7) . . . . ?
O8 Dy2 O3 Dy1 89.5(7) . . . . ?
N3 Dy2 O3 Dy1 -157.7(7) . . . . ?
O6 Dy2 O4 C15 51.3(18) . . . . ?
O3 Dy2 O4 C15 145.5(15) . . . . ?
O10 Dy2 O4 C15 100.4(17) . . . . ?
O9 Dy2 O4 C15 -54.7(19) . . . . ?
O7 Dy2 O4 C15 -120.5(16) . . . . ?
N4 Dy2 O4 C15 20.8(16) . . . . ?
O8 Dy2 O4 C15 -55.3(16) . . . . ?
N3 Dy2 O4 C15 174.3(17) . . . . ?
Dy1 Dy2 O4 C15 94.4(17) . . . . ?
O1 Dy1 O6 C23 14.2(17) . . . . ?
O3 Dy1 O6 C23 178.9(13) . . . . ?
N1 Dy1 O6 C23 175.8(11) . . . . ?
N6 Dy1 O6 C23 -4.6(11) . . . . ?
Cl2 Dy1 O6 C23 85.8(12) . . . . ?
Cl1 Dy1 O6 C23 -85.6(12) . . . . ?
Dy2 Dy1 O6 C23 -177.2(15) . . . . ?
O1 Dy1 O6 Dy2 -168.6(7) . . . . ?
O3 Dy1 O6 Dy2 -3.9(4) . . . . ?
N1 Dy1 O6 Dy2 -7.0(8) . . . . ?
N6 Dy1 O6 Dy2 172.6(7) . . . . ?
Cl2 Dy1 O6 Dy2 -97.0(4) . . . . ?
Cl1 Dy1 O6 Dy2 91.6(4) . . . . ?
O4 Dy2 O6 C23 -47.9(13) . . . . ?
O3 Dy2 O6 C23 -178.9(12) . . . . ?
O10 Dy2 O6 C23 -97.8(11) . . . . ?
O9 Dy2 O6 C23 92.7(11) . . . . ?
O7 Dy2 O6 C23 120.6(11) . . . . ?
N4 Dy2 O6 C23 -14.3(10) . . . . ?
O8 Dy2 O6 C23 41.0(12) . . . . ?
N3 Dy2 O6 C23 -151.2(11) . . . . ?
Dy1 Dy2 O6 C23 177.3(14) . . . . ?
O4 Dy2 O6 Dy1 134.8(5) . . . . ?
O3 Dy2 O6 Dy1 3.8(4) . . . . ?
O10 Dy2 O6 Dy1 84.8(5) . . . . ?
O9 Dy2 O6 Dy1 -84.6(5) . . . . ?
O7 Dy2 O6 Dy1 -56.7(7) . . . . ?
N4 Dy2 O6 Dy1 168.4(7) . . . . ?
O8 Dy2 O6 Dy1 -136.4(5) . . . . ?
N3 Dy2 O6 Dy1 31.5(7) . . . . ?
O1 Dy1 N1 C8 -21.7(14) . . . . ?
O3 Dy1 N1 C8 164.0(15) . . . . ?
O6 Dy1 N1 C8 167.3(13) . . . . ?
N6 Dy1 N1 C8 -12(2) . . . . ?
Cl2 Dy1 N1 C8 -107.1(14) . . . . ?
Cl1 Dy1 N1 C8 71.8(14) . . . . ?
Dy2 Dy1 N1 C8 163.3(14) . . . . ?
O1 Dy1 N1 N2 158.2(11) . . . . ?
O3 Dy1 N1 N2 -16.0(9) . . . . ?
O6 Dy1 N1 N2 -12.8(13) . . . . ?
N6 Dy1 N1 N2 168.1(13) . . . . ?
Cl2 Dy1 N1 N2 72.8(10) . . . . ?
Cl1 Dy1 N1 N2 -108.3(10) . . . . ?
Dy2 Dy1 N1 N2 -16.8(10) . . . . ?
C8 N1 N2 C9 -166.0(14) . . . . ?
Dy1 N1 N2 C9 14.0(16) . . . . ?
O4 Dy2 N3 C14 14.9(14) . . . . ?
O6 Dy2 N3 C14 145.2(13) . . . . ?
O3 Dy2 N3 C14 173.2(15) . . . . ?
O10 Dy2 N3 C14 91.8(14) . . . . ?
O9 Dy2 N3 C14 -131.7(13) . . . . ?
O7 Dy2 N3 C14 -85.1(14) . . . . ?
N4 Dy2 N3 C14 60.2(16) . . . . ?
O8 Dy2 N3 C14 -48.6(15) . . . . ?
Dy1 Dy2 N3 C14 161.5(13) . . . . ?
O4 Dy2 N3 C10 -163.6(14) . . . . ?
O6 Dy2 N3 C10 -33.3(15) . . . . ?
O3 Dy2 N3 C10 -5.2(12) . . . . ?
O10 Dy2 N3 C10 -86.7(13) . . . . ?
O9 Dy2 N3 C10 49.9(14) . . . . ?
O7 Dy2 N3 C10 96.4(14) . . . . ?
N4 Dy2 N3 C10 -118.3(13) . . . . ?
O8 Dy2 N3 C10 133.0(12) . . . . ?
Dy1 Dy2 N3 C10 -17.0(13) . . . . ?
O4 Dy2 N4 C22 -11.8(13) . . . . ?
O6 Dy2 N4 C22 -165.6(15) . . . . ?
O3 Dy2 N4 C22 -148.6(12) . . . . ?
O10 Dy2 N4 C22 -89.0(13) . . . . ?
O9 Dy2 N4 C22 131.8(13) . . . . ?
O7 Dy2 N4 C22 66.4(15) . . . . ?
O8 Dy2 N4 C22 67.2(13) . . . . ?
N3 Dy2 N4 C22 -58.1(16) . . . . ?
Dy1 Dy2 N4 C22 -159.3(13) . . . . ?
O4 Dy2 N4 N5 168.0(11) . . . . ?
O6 Dy2 N4 N5 14.2(10) . . . . ?
O3 Dy2 N4 N5 31.2(12) . . . . ?
O10 Dy2 N4 N5 90.8(11) . . . . ?
O9 Dy2 N4 N5 -48.4(11) . . . . ?
O7 Dy2 N4 N5 -113.8(11) . . . . ?
O8 Dy2 N4 N5 -113.0(11) . . . . ?
N3 Dy2 N4 N5 121.6(10) . . . . ?
Dy1 Dy2 N4 N5 20.4(10) . . . . ?
C22 N4 N5 C23 166.9(14) . . . . ?
Dy2 N4 N5 C23 -13.0(16) . . . . ?
O1 Dy1 N6 C28 16.2(14) . . . . ?
O3 Dy1 N6 C28 -168.1(12) . . . . ?
O6 Dy1 N6 C28 -172.6(15) . . . . ?
N1 Dy1 N6 C28 7(2) . . . . ?
Cl2 Dy1 N6 C28 103.0(14) . . . . ?
Cl1 Dy1 N6 C28 -79.4(13) . . . . ?
Dy2 Dy1 N6 C28 -168.5(13) . . . . ?
O1 Dy1 N6 C24 -171.0(12) . . . . ?
O3 Dy1 N6 C24 4.7(15) . . . . ?
O6 Dy1 N6 C24 0.2(11) . . . . ?
N1 Dy1 N6 C24 179.5(12) . . . . ?
Cl2 Dy1 N6 C24 -84.2(12) . . . . ?
Cl1 Dy1 N6 C24 93.3(12) . . . . ?
Dy2 Dy1 N6 C24 4.3(12) . . . . ?
Dy1 O1 C1 C6 -44(2) . . . . ?
Dy1 O1 C1 C2 145.6(13) . . . . ?
C7 O2 C2 C3 6(3) . . . . ?
C7 O2 C2 C1 -167.0(16) . . . . ?
O1 C1 C2 C3 177.8(17) . . . . ?
C6 C1 C2 C3 7(3) . . . . ?
O1 C1 C2 O2 -9(2) . . . . ?
C6 C1 C2 O2 -179.6(15) . . . . ?
O2 C2 C3 C4 -179.9(19) . . . . ?
C1 C2 C3 C4 -8(3) . . . . ?
C2 C3 C4 C5 5(3) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
O1 C1 C6 C5 -174.5(16) . . . . ?
C2 C1 C6 C5 -4(3) . . . . ?
O1 C1 C6 C8 8(3) . . . . ?
C2 C1 C6 C8 178.3(15) . . . . ?
C4 C5 C6 C1 2(3) . . . . ?
C4 C5 C6 C8 179.7(17) . . . . ?
N2 N1 C8 C6 -175.0(14) . . . . ?
Dy1 N1 C8 C6 5(2) . . . . ?
C1 C6 C8 N1 10(3) . . . . ?
C5 C6 C8 N1 -167.9(17) . . . . ?
N1 N2 C9 O3 1(2) . . . . ?
N1 N2 C9 C10 -172.7(13) . . . . ?
Dy1 O3 C9 N2 -17(2) . . . . ?
Dy2 O3 C9 N2 -179.8(12) . . . . ?
Dy1 O3 C9 C10 157.0(11) . . . . ?
Dy2 O3 C9 C10 -6(2) . . . . ?
C14 N3 C10 C11 4(3) . . . . ?
Dy2 N3 C10 C11 -177.1(14) . . . . ?
C14 N3 C10 C9 -173.9(15) . . . . ?
Dy2 N3 C10 C9 5(2) . . . . ?
N2 C9 C10 N3 174.9(15) . . . . ?
O3 C9 C10 N3 0(2) . . . . ?
N2 C9 C10 C11 -3(3) . . . . ?
O3 C9 C10 C11 -177.8(17) . . . . ?
O4 Dy2 O10 C29 19.6(15) . . . . ?
O6 Dy2 O10 C29 161.9(16) . . . . ?
O3 Dy2 O10 C29 -130.2(16) . . . . ?
O9 Dy2 O10 C29 176.7(14) . . . . ?
O7 Dy2 O10 C29 -59.4(17) . . . . ?
N4 Dy2 O10 C29 97.2(15) . . . . ?
O8 Dy2 O10 C29 59.2(18) . . . . ?
N3 Dy2 O10 C29 -63.7(15) . . . . ?
Dy1 Dy2 O10 C29 -163.9(16) . . . . ?
N3 C10 C11 C12 -2(3) . . . . ?
C9 C10 C11 C12 175.6(18) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C10 N3 C14 C13 -4(3) . . . . ?
Dy2 N3 C14 C13 177.7(13) . . . . ?
C12 C13 C14 N3 1(3) . . . . ?
Dy2 O4 C15 C20 -18(3) . . . . ?
Dy2 O4 C15 C16 163.9(12) . . . . ?
C21 O5 C16 C17 -1(3) . . . . ?
C21 O5 C16 C15 177.7(15) . . . . ?
O4 C15 C16 O5 -1(2) . . . . ?
C20 C15 C16 O5 -179.0(15) . . . . ?
O4 C15 C16 C17 177.6(17) . . . . ?
C20 C15 C16 C17 -1(3) . . . . ?
O5 C16 C17 C18 179.3(18) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C16 C17 C18 C19 -3(3) . . . . ?
C17 C18 C19 C20 4(3) . . . . ?
O4 C15 C20 C19 -176.2(17) . . . . ?
C16 C15 C20 C19 2(3) . . . . ?
O4 C15 C20 C22 -3(3) . . . . ?
C16 C15 C20 C22 174.4(16) . . . . ?
C18 C19 C20 C15 -3(3) . . . . ?
C18 C19 C20 C22 -176.8(18) . . . . ?
N5 N4 C22 C20 -177.7(15) . . . . ?
Dy2 N4 C22 C20 2(2) . . . . ?
C15 C20 C22 N4 10(3) . . . . ?
C19 C20 C22 N4 -177.3(16) . . . . ?
Dy1 O6 C23 N5 -168.4(12) . . . . ?
Dy2 O6 C23 N5 15(2) . . . . ?
Dy1 O6 C23 C24 7.9(19) . . . . ?
Dy2 O6 C23 C24 -169.1(10) . . . . ?
N4 N5 C23 O6 -1(2) . . . . ?
N4 N5 C23 C24 -176.8(13) . . . . ?
C28 N6 C24 C25 2(2) . . . . ?
Dy1 N6 C24 C25 -170.6(13) . . . . ?
C28 N6 C24 C23 176.3(15) . . . . ?
Dy1 N6 C24 C23 3.2(18) . . . . ?
O6 C23 C24 N6 -7(2) . . . . ?
N5 C23 C24 N6 169.8(14) . . . . ?
O6 C23 C24 C25 166.5(16) . . . . ?
N5 C23 C24 C25 -17(2) . . . . ?
N6 C24 C25 C26 -3(3) . . . . ?
C23 C24 C25 C26 -175.6(17) . . . . ?
C24 C25 C26 C27 2(3) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C24 N6 C28 C27 -2(3) . . . . ?
Dy1 N6 C28 C27 171.1(13) . . . . ?
C26 C27 C28 N6 1(3) . . . . ?
Dy2 O10 C29 C30' -119(3) . . . . ?
Dy2 O10 C29 C30 107.8(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        24.79
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         4.938
_refine_diff_density_min         -4.004
_refine_diff_density_rms         0.262
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_mm335
_database_code_depnum_ccdc_archive 'CCDC 1501427'
_audit_update_record             
;
2016-08-29 deposited with the CCDC.
2016-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H36 Cl2 Dy2 N8 O8'
_chemical_formula_weight         1080.61

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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.2840(5)
_cell_length_b                   12.1401(6)
_cell_length_c                   17.5090(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.4461(11)
_cell_angle_gamma                90
_cell_volume                     1952.01(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.13

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.994
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27137
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4797
_reflns_number_gt                3915
_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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_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)+(0.0386P)²+1.6534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4797
_refine_ls_number_parameters     244
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.031
_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 0.64015(2) 0.38947(2) 0.04388(2) 0.03921(7) Uani 1 1 d . . . . .
Cl1 Cl 0.75424(11) 0.52916(10) 0.14925(6) 0.0618(3) Uani 1 1 d . . . . .
O1 O 0.7974(3) 0.2605(2) 0.07388(17) 0.0641(8) Uani 1 1 d . . . . .
O2 O 0.9006(4) 0.0810(3) 0.1454(2) 0.0742(9) Uani 1 1 d . . . . .
O3 O 0.5892(2) 0.5314(2) -0.04435(13) 0.0423(5) Uani 1 1 d . . . . .
O4 O 0.5258(5) 0.2727(3) -0.0482(2) 0.0929(12) Uani 1 1 d . U . . .
N1 N 0.8209(3) 0.4171(3) -0.04314(16) 0.0430(6) Uani 1 1 d . . . . .
N2 N 0.8004(3) 0.5042(2) -0.09698(17) 0.0458(7) Uani 1 1 d . . . . .
N3 N 0.5102(3) 0.6967(2) -0.13752(17) 0.0438(6) Uani 1 1 d . . . . .
N4 N 0.4620(6) 0.1803(5) -0.1546(4) 0.1067(16) Uani 1 1 d . U . . .
C1 C 0.9184(4) 0.2209(3) 0.0554(2) 0.0472(8) Uani 1 1 d . . . . .
C2 C 0.9795(5) 0.1250(3) 0.0926(2) 0.0540(9) Uani 1 1 d . . . . .
C3 C 1.1078(5) 0.0814(4) 0.0758(3) 0.0667(12) Uani 1 1 d . . . . .
H3A H 1.1451 0.0155 0.1005 0.080 Uiso 1 1 calc R U . . .
C4 C 1.1835(5) 0.1331(4) 0.0230(3) 0.0725(14) Uani 1 1 d . . . . .
H4A H 1.2740 0.1042 0.0131 0.087 Uiso 1 1 calc R U . . .
C5 C 1.1267(4) 0.2262(4) -0.0150(3) 0.0625(11) Uani 1 1 d . . . . .
H5A H 1.1778 0.2608 -0.0516 0.075 Uiso 1 1 calc R U . . .
C6 C 0.9941(4) 0.2704(3) 0.0000(2) 0.0465(8) Uani 1 1 d . . . . .
C7 C 0.9638(7) -0.0101(4) 0.1889(3) 0.0897(17) Uani 1 1 d . . . . .
H7A H 0.8991 -0.0340 0.2252 0.134 Uiso 1 1 calc R U . . .
H7B H 1.0582 0.0116 0.2177 0.134 Uiso 1 1 calc R U . . .
H7C H 0.9779 -0.0709 0.1539 0.134 Uiso 1 1 calc R U . . .
C8 C 0.9429(4) 0.3659(3) -0.0447(2) 0.0474(8) Uani 1 1 d . . . . .
H8A H 1.0048 0.3943 -0.0787 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6805(3) 0.5555(3) -0.09215(18) 0.0384(7) Uani 1 1 d . . . . .
C10 C 0.6402(4) 0.6512(3) -0.14402(19) 0.0419(7) Uani 1 1 d . . . . .
C11 C 0.7271(4) 0.6900(3) -0.1953(2) 0.0560(10) Uani 1 1 d . . . . .
H11A H 0.8185 0.6564 -0.1984 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6802(5) 0.7776(4) -0.2418(3) 0.0685(12) Uani 1 1 d . . . . .
H12A H 0.7389 0.8055 -0.2776 0.082 Uiso 1 1 calc R U . . .
C13 C 0.5479(5) 0.8246(4) -0.2362(3) 0.0656(11) Uani 1 1 d . . . . .
H13A H 0.5130 0.8848 -0.2683 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4666(4) 0.7828(3) -0.1833(2) 0.0560(9) Uani 1 1 d . . . . .
H14A H 0.3757 0.8163 -0.1789 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4916(7) 0.2640(6) -0.1099(4) 0.1019(18) Uani 1 1 d . U . . .
H15A H 0.4813 0.3324 -0.1365 0.122 Uiso 1 1 calc R U . . .
C16 C 0.4862(16) 0.0758(9) -0.1180(8) 0.217(5) Uani 1 1 d . U . . .
H16A H 0.5301 0.0863 -0.0640 0.326 Uiso 1 1 calc R U . . .
H16B H 0.5520 0.0322 -0.1449 0.326 Uiso 1 1 calc R U . . .
H16C H 0.3932 0.0370 -0.1198 0.326 Uiso 1 1 calc R U . . .
C17 C 0.3986(10) 0.1940(10) -0.2314(6) 0.166(3) Uani 1 1 d . U . . .
H17A H 0.3967 0.2724 -0.2447 0.249 Uiso 1 1 calc R U . . .
H17B H 0.2990 0.1651 -0.2384 0.249 Uiso 1 1 calc R U . . .
H17C H 0.4558 0.1539 -0.2652 0.249 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 O1 2.153(2) . ?
Dy1 O4 2.288(4) . ?
Dy1 O3 2.316(2) . ?
Dy1 O3 2.337(2) 3_665 ?
Dy1 N1 2.449(3) . ?
Dy1 N3 2.530(3) 3_665 ?
Dy1 Cl1 2.6130(10) . ?
Dy1 Dy1 3.8936(3) 3_665 ?
O1 C1 1.306(4) . ?
O2 C2 1.370(5) . ?
O2 C7 1.420(5) . ?
O3 C9 1.309(4) . ?
O3 Dy1 2.337(2) 3_665 ?
O4 C15 1.086(7) . ?
N1 C8 1.296(5) . ?
N1 N2 1.411(4) . ?
N2 C9 1.289(4) . ?
N3 C14 1.342(5) . ?
N3 C10 1.347(4) . ?
N3 Dy1 2.530(3) 3_665 ?
N4 C15 1.287(8) . ?
N4 C17 1.398(10) . ?
N4 C16 1.424(12) . ?
C1 C2 1.411(5) . ?
C1 C6 1.414(5) . ?
C2 C3 1.374(6) . ?
C3 C4 1.390(7) . ?
C4 C5 1.377(6) . ?
C5 C6 1.402(5) . ?
C6 C8 1.440(5) . ?
C9 C10 1.488(5) . ?
C10 C11 1.375(5) . ?
C11 C12 1.372(6) . ?
C12 C13 1.370(6) . ?
C13 C14 1.376(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
O1 Dy1 O4 87.09(15) . . ?
O1 Dy1 O3 140.24(8) . . ?
O4 Dy1 O3 87.85(13) . . ?
O1 Dy1 O3 152.11(9) . 3_665 ?
O4 Dy1 O3 85.91(12) . 3_665 ?
O3 Dy1 O3 66.38(8) . 3_665 ?
O1 Dy1 N1 75.47(10) . . ?
O4 Dy1 N1 86.30(12) . . ?
O3 Dy1 N1 64.85(9) . . ?
O3 Dy1 N1 130.82(9) 3_665 . ?
O1 Dy1 N3 87.71(9) . 3_665 ?
O4 Dy1 N3 87.58(12) . 3_665 ?
O3 Dy1 N3 131.42(8) . 3_665 ?
O3 Dy1 N3 65.05(8) 3_665 3_665 ?
N1 Dy1 N3 162.36(10) . 3_665 ?
O1 Dy1 Cl1 96.29(9) . . ?
O4 Dy1 Cl1 176.24(11) . . ?
O3 Dy1 Cl1 90.58(7) . . ?
O3 Dy1 Cl1 90.32(7) 3_665 . ?
N1 Dy1 Cl1 96.13(8) . . ?
N3 Dy1 Cl1 90.90(7) 3_665 . ?
O1 Dy1 Dy1 170.99(8) . 3_665 ?
O4 Dy1 Dy1 86.27(12) . 3_665 ?
O3 Dy1 Dy1 33.36(5) . 3_665 ?
O3 Dy1 Dy1 33.02(5) 3_665 3_665 ?
N1 Dy1 Dy1 98.02(7) . 3_665 ?
N3 Dy1 Dy1 98.07(6) 3_665 3_665 ?
Cl1 Dy1 Dy1 90.54(3) . 3_665 ?
C1 O1 Dy1 141.7(2) . . ?
C2 O2 C7 116.5(3) . . ?
C9 O3 Dy1 120.3(2) . . ?
C9 O3 Dy1 125.9(2) . 3_665 ?
Dy1 O3 Dy1 113.62(8) . 3_665 ?
C15 O4 Dy1 143.1(5) . . ?
C8 N1 N2 112.2(3) . . ?
C8 N1 Dy1 129.0(3) . . ?
N2 N1 Dy1 118.7(2) . . ?
C9 N2 N1 110.6(3) . . ?
C14 N3 C10 117.6(3) . . ?
C14 N3 Dy1 124.2(2) . 3_665 ?
C10 N3 Dy1 118.1(2) . 3_665 ?
C15 N4 C17 120.9(8) . . ?
C15 N4 C16 115.1(8) . . ?
C17 N4 C16 123.7(8) . . ?
O1 C1 C2 119.5(3) . . ?
O1 C1 C6 123.1(3) . . ?
C2 C1 C6 117.4(3) . . ?
O2 C2 C3 124.1(4) . . ?
O2 C2 C1 114.5(3) . . ?
C3 C2 C1 121.4(4) . . ?
C2 C3 C4 120.5(4) . . ?
C5 C4 C3 119.8(4) . . ?
C4 C5 C6 120.6(4) . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C8 115.8(3) . . ?
C1 C6 C8 123.9(3) . . ?
N1 C8 C6 126.5(3) . . ?
N2 C9 O3 125.5(3) . . ?
N2 C9 C10 118.6(3) . . ?
O3 C9 C10 115.9(3) . . ?
N3 C10 C11 122.3(3) . . ?
N3 C10 C9 114.6(3) . . ?
C11 C10 C9 123.1(3) . . ?
C12 C11 C10 119.2(4) . . ?
C13 C12 C11 119.3(4) . . ?
C12 C13 C14 118.8(4) . . ?
N3 C14 C13 122.8(4) . . ?
O4 C15 N4 133.4(8) . . ?

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
C8 N1 N2 C9 -177.9(3) . . . . ?
Dy1 N1 N2 C9 -1.9(4) . . . . ?
Dy1 O1 C1 C2 -176.8(3) . . . . ?
Dy1 O1 C1 C6 4.0(7) . . . . ?
C7 O2 C2 C3 5.1(7) . . . . ?
C7 O2 C2 C1 -174.9(4) . . . . ?
O1 C1 C2 O2 1.0(6) . . . . ?
C6 C1 C2 O2 -179.8(4) . . . . ?
O1 C1 C2 C3 -179.0(4) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
O2 C2 C3 C4 -178.1(5) . . . . ?
C1 C2 C3 C4 1.9(8) . . . . ?
C2 C3 C4 C5 -2.5(9) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
C4 C5 C6 C1 1.2(7) . . . . ?
C4 C5 C6 C8 -178.2(4) . . . . ?
O1 C1 C6 C5 177.4(4) . . . . ?
C2 C1 C6 C5 -1.8(6) . . . . ?
O1 C1 C6 C8 -3.2(6) . . . . ?
C2 C1 C6 C8 177.6(4) . . . . ?
N2 N1 C8 C6 -176.9(3) . . . . ?
Dy1 N1 C8 C6 7.7(6) . . . . ?
C5 C6 C8 N1 176.6(4) . . . . ?
C1 C6 C8 N1 -2.8(6) . . . . ?
N1 N2 C9 O3 0.0(5) . . . . ?
N1 N2 C9 C10 179.4(3) . . . . ?
Dy1 O3 C9 N2 2.0(5) . . . . ?
Dy1 O3 C9 N2 -172.8(3) 3_665 . . . ?
Dy1 O3 C9 C10 -177.4(2) . . . . ?
Dy1 O3 C9 C10 7.7(4) 3_665 . . . ?
C14 N3 C10 C11 -0.1(6) . . . . ?
Dy1 N3 C10 C11 177.7(3) 3_665 . . . ?
C14 N3 C10 C9 -179.4(3) . . . . ?
Dy1 N3 C10 C9 -1.6(4) 3_665 . . . ?
N2 C9 C10 N3 177.1(3) . . . . ?
O3 C9 C10 N3 -3.4(4) . . . . ?
N2 C9 C10 C11 -2.2(5) . . . . ?
O3 C9 C10 C11 177.3(3) . . . . ?
N3 C10 C11 C12 -0.3(6) . . . . ?
C9 C10 C11 C12 179.0(4) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C10 N3 C14 C13 0.8(6) . . . . ?
Dy1 N3 C14 C13 -176.9(3) 3_665 . . . ?
C12 C13 C14 N3 -1.1(7) . . . . ?
Dy1 O4 C15 N4 157.7(6) . . . . ?
C17 N4 C15 O4 170.2(9) . . . . ?
C16 N4 C15 O4 -4.4(13) . . . . ?

_refine_diff_density_max         1.095
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.091

_shelxl_version_number           2013-4



_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_mm252_5
_database_code_depnum_ccdc_archive 'CCDC 1501428'
_audit_update_record             
;
2016-08-29 deposited with the CCDC.
2016-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H38 Cl2 Dy2 N6 O8'
_chemical_formula_weight         1054.60

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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.2698(2)
_cell_length_b                   12.1313(3)
_cell_length_c                   16.9364(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.2440(10)
_cell_angle_gamma                90
_cell_volume                     1868.02(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3256
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      30.14

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    4.170
_shelx_estimated_absorpt_T_min   0.230
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.633862
_exptl_absorpt_correction_T_max  0.746070
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11000
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.335
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5652
_reflns_number_gt                5036
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+0.9445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5652
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.13265(2) 0.61903(2) 0.03874(2) 0.01741(6) Uani 1 1 d . . . . .
Cl2 Cl 0.25574(15) 0.47687(11) 0.14900(7) 0.0294(3) Uani 1 1 d . . . . .
O1 O 0.2829(4) 0.7539(3) 0.0646(2) 0.0270(8) Uani 1 1 d . . . . .
O2 O 0.3869(4) 0.9348(3) 0.1402(2) 0.0332(9) Uani 1 1 d . . . . .
O3 O 0.0896(4) 0.4659(3) -0.0443(2) 0.0201(6) Uani 1 1 d . . . . .
O4 O -0.0206(4) 0.7023(3) -0.0748(2) 0.0302(8) Uani 1 1 d . . . . .
H4B H -0.0821 0.6585 -0.1010 0.033(17) Uiso 1 1 calc R . . A 1
N1 N 0.3153(5) 0.5877(3) -0.0461(2) 0.0189(7) Uani 1 1 d . . . . .
N2 N 0.2961(5) 0.4959(3) -0.0990(2) 0.0229(8) Uani 1 1 d . . . . .
N3 N 0.0136(5) 0.2909(3) -0.1330(2) 0.0206(8) Uani 1 1 d . . . . .
C1 C 0.4098(5) 0.7901(4) 0.0512(3) 0.0210(9) Uani 1 1 d . . . . .
C2 C 0.4710(6) 0.8879(4) 0.0904(3) 0.0241(9) Uani 1 1 d . . . . .
C3 C 0.6028(6) 0.9288(5) 0.0776(3) 0.0309(12) Uani 1 1 d . . . . .
H3A H 0.6417 0.9941 0.1045 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6800(6) 0.8758(4) 0.0259(3) 0.0310(11) Uani 1 1 d . . . . .
H4A H 0.7711 0.9047 0.0175 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6239(6) 0.7821(4) -0.0127(3) 0.0281(10) Uani 1 1 d . . . . .
H5A H 0.6775 0.7456 -0.0474 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4868(5) 0.7378(4) -0.0022(3) 0.0219(9) Uani 1 1 d . . . . .
C7 C 0.4529(8) 1.0237(5) 0.1889(4) 0.0407(14) Uani 1 1 d . . . . .
H7A H 0.3845 1.0511 0.2217 0.061 Uiso 1 1 calc R U . . .
H7B H 0.4765 1.0832 0.1544 0.061 Uiso 1 1 calc R U . . .
H7C H 0.5434 0.9981 0.2242 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4379(5) 0.6382(4) -0.0466(3) 0.0217(9) Uani 1 1 d . . . . .
H8A H 0.5010 0.6074 -0.0787 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1802(5) 0.4409(4) -0.0925(3) 0.0183(8) Uani 1 1 d . . . . .
C10 C 0.1399(5) 0.3395(4) -0.1421(3) 0.0188(8) Uani 1 1 d . . . . .
C11 C 0.2262(6) 0.2996(4) -0.1937(3) 0.0255(10) Uani 1 1 d . . . . .
H11A H 0.3144 0.3363 -0.1989 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1820(6) 0.2055(5) -0.2373(3) 0.0298(11) Uani 1 1 d . . . . .
H12A H 0.2398 0.1758 -0.2727 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0508(6) 0.1544(4) -0.2287(3) 0.0294(11) Uani 1 1 d . . . . .
H13A H 0.0171 0.0901 -0.2587 0.035 Uiso 1 1 calc R U . . .
C14 C -0.0287(6) 0.1992(4) -0.1758(3) 0.0251(10) Uani 1 1 d . . . . .
H14A H -0.1171 0.1638 -0.1693 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0178(16) 0.7870(9) -0.1291(7) 0.0434(18) Uani 0.6 1 d . . P B 1
H15A H 0.1203 0.7713 -0.1363 0.052 Uiso 0.6 1 calc R U P B 1
C16 C 0.0219(15) 0.8965(8) -0.0839(7) 0.0434(18) Uani 0.6 1 d . . P B 1
H16A H 0.0916 0.8910 -0.0325 0.065 Uiso 0.6 1 calc R U P B 1
H16B H -0.0764 0.9132 -0.0738 0.065 Uiso 0.6 1 calc R U P B 1
H16C H 0.0531 0.9554 -0.1164 0.065 Uiso 0.6 1 calc R U P B 1
C15' C -0.050(2) 0.8084(14) -0.1195(11) 0.0434(18) Uani 0.4 1 d . . P B 2
H15B H -0.1355 0.8484 -0.1047 0.052 Uiso 0.4 1 calc R U P B 2
C16' C 0.087(2) 0.8734(13) -0.0989(11) 0.0434(18) Uani 0.4 1 d . . P B 2
H16D H 0.1070 0.8906 -0.0412 0.065 Uiso 0.4 1 calc R U P B 2
H16E H 0.0764 0.9421 -0.1299 0.065 Uiso 0.4 1 calc R U P B 2
H16F H 0.1692 0.8306 -0.1119 0.065 Uiso 0.4 1 calc R U P B 2
C17 C -0.0778(10) 0.7811(6) -0.2091(4) 0.059(2) Uani 1 1 d . . . . .
H17A H -0.0657 0.7092 -0.2334 0.088 Uiso 0.6 1 calc R U P B 1
H17B H -0.0508 0.8397 -0.2433 0.088 Uiso 0.6 1 calc R U P B 1
H17C H -0.1805 0.7905 -0.2039 0.088 Uiso 0.6 1 calc R U P B 1
H17D H -0.1629 0.7320 -0.2225 0.088 Uiso 0.4 1 calc R U P B 2
H17E H 0.0091 0.7446 -0.2219 0.088 Uiso 0.4 1 calc R U P B 2
H17F H -0.0971 0.8493 -0.2404 0.088 Uiso 0.4 1 calc R U P B 2


_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 O1 2.138(3) . ?
Dy1 O3 2.317(3) . ?
Dy1 O3 2.322(3) 3_565 ?
Dy1 O4 2.381(4) . ?
Dy1 N1 2.454(4) . ?
Dy1 N3 2.535(4) 3_565 ?
Dy1 Cl2 2.6329(12) . ?
Dy1 Dy1 3.8537(4) 3_565 ?
O1 C1 1.316(6) . ?
O2 C2 1.378(6) . ?
O2 C7 1.422(6) . ?
O3 C9 1.315(5) . ?
O3 Dy1 2.322(3) 3_565 ?
O4 C15 1.468(11) . ?
O4 C15' 1.491(17) . ?
N1 C8 1.292(6) . ?
N1 N2 1.419(5) . ?
N2 C9 1.287(6) . ?
N3 C14 1.344(6) . ?
N3 C10 1.347(6) . ?
N3 Dy1 2.535(4) 3_565 ?
C1 C6 1.409(7) . ?
C1 C2 1.422(6) . ?
C2 C3 1.374(7) . ?
C3 C4 1.392(8) . ?
C4 C5 1.362(7) . ?
C5 C6 1.423(7) . ?
C6 C8 1.448(6) . ?
C9 C10 1.496(6) . ?
C10 C11 1.381(7) . ?
C11 C12 1.379(7) . ?
C12 C13 1.398(8) . ?
C13 C14 1.378(7) . ?
C15 C17 1.469(14) . ?
C15 C16 1.529(16) . ?
C15' C16' 1.48(3) . ?
C15' C17 1.53(2) . ?

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
O1 Dy1 O3 139.99(12) . . ?
O1 Dy1 O3 151.53(13) . 3_565 ?
O3 Dy1 O3 67.66(13) . 3_565 ?
O1 Dy1 O4 95.90(14) . . ?
O3 Dy1 O4 81.08(12) . . ?
O3 Dy1 O4 80.03(12) 3_565 . ?
O1 Dy1 N1 75.05(13) . . ?
O3 Dy1 N1 65.00(12) . . ?
O3 Dy1 N1 132.39(12) 3_565 . ?
O4 Dy1 N1 87.95(14) . . ?
O1 Dy1 N3 87.02(13) . 3_565 ?
O3 Dy1 N3 132.70(12) . 3_565 ?
O3 Dy1 N3 65.04(12) 3_565 3_565 ?
O4 Dy1 N3 91.00(13) . 3_565 ?
N1 Dy1 N3 161.82(13) . 3_565 ?
O1 Dy1 Cl2 100.44(11) . . ?
O3 Dy1 Cl2 84.55(9) . . ?
O3 Dy1 Cl2 86.89(9) 3_565 . ?
O4 Dy1 Cl2 163.41(9) . . ?
N1 Dy1 Cl2 93.48(10) . . ?
N3 Dy1 Cl2 92.68(9) 3_565 . ?
O1 Dy1 Dy1 171.98(10) . 3_565 ?
O3 Dy1 Dy1 33.87(8) . 3_565 ?
O3 Dy1 Dy1 33.79(8) 3_565 3_565 ?
O4 Dy1 Dy1 78.61(9) . 3_565 ?
N1 Dy1 Dy1 98.75(9) . 3_565 ?
N3 Dy1 Dy1 98.83(9) 3_565 3_565 ?
Cl2 Dy1 Dy1 84.85(3) . 3_565 ?
C1 O1 Dy1 142.0(3) . . ?
C2 O2 C7 115.9(4) . . ?
C9 O3 Dy1 120.4(3) . . ?
C9 O3 Dy1 127.0(3) . 3_565 ?
Dy1 O3 Dy1 112.34(13) . 3_565 ?
C15 O4 Dy1 128.6(6) . . ?
C15' O4 Dy1 142.9(8) . . ?
C8 N1 N2 111.7(4) . . ?
C8 N1 Dy1 129.7(3) . . ?
N2 N1 Dy1 118.4(3) . . ?
C9 N2 N1 110.9(4) . . ?
C14 N3 C10 118.0(4) . . ?
C14 N3 Dy1 124.1(3) . 3_565 ?
C10 N3 Dy1 117.9(3) . 3_565 ?
O1 C1 C6 122.8(4) . . ?
O1 C1 C2 119.1(4) . . ?
C6 C1 C2 118.0(4) . . ?
C3 C2 O2 125.0(5) . . ?
C3 C2 C1 120.9(5) . . ?
O2 C2 C1 114.1(4) . . ?
C2 C3 C4 120.9(5) . . ?
C5 C4 C3 119.5(5) . . ?
C4 C5 C6 121.5(5) . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C8 124.2(4) . . ?
C5 C6 C8 116.6(4) . . ?
N1 C8 C6 125.4(4) . . ?
N2 C9 O3 125.4(4) . . ?
N2 C9 C10 119.9(4) . . ?
O3 C9 C10 114.7(4) . . ?
N3 C10 C11 122.9(4) . . ?
N3 C10 C9 115.0(4) . . ?
C11 C10 C9 122.1(4) . . ?
C12 C11 C10 118.8(5) . . ?
C11 C12 C13 119.0(5) . . ?
C14 C13 C12 118.7(5) . . ?
N3 C14 C13 122.7(5) . . ?
O4 C15 C17 111.6(9) . . ?
O4 C15 C16 106.2(9) . . ?
C17 C15 C16 117.1(10) . . ?
C16' C15' O4 106.0(15) . . ?
C16' C15' C17 108.6(14) . . ?
O4 C15' C17 107.3(12) . . ?

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
C8 N1 N2 C9 174.3(4) . . . . ?
Dy1 N1 N2 C9 -0.7(5) . . . . ?
Dy1 O1 C1 C6 7.2(8) . . . . ?
Dy1 O1 C1 C2 -174.6(4) . . . . ?
C7 O2 C2 C3 -8.4(8) . . . . ?
C7 O2 C2 C1 171.7(5) . . . . ?
O1 C1 C2 C3 -179.6(5) . . . . ?
C6 C1 C2 C3 -1.3(7) . . . . ?
O1 C1 C2 O2 0.4(7) . . . . ?
C6 C1 C2 O2 178.6(4) . . . . ?
O2 C2 C3 C4 -179.8(5) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
O1 C1 C6 C5 -179.6(5) . . . . ?
C2 C1 C6 C5 2.2(7) . . . . ?
O1 C1 C6 C8 -1.5(8) . . . . ?
C2 C1 C6 C8 -179.7(5) . . . . ?
C4 C5 C6 C1 -2.0(8) . . . . ?
C4 C5 C6 C8 179.7(5) . . . . ?
N2 N1 C8 C6 176.9(4) . . . . ?
Dy1 N1 C8 C6 -8.8(7) . . . . ?
C1 C6 C8 N1 3.5(8) . . . . ?
C5 C6 C8 N1 -178.3(5) . . . . ?
N1 N2 C9 O3 0.8(7) . . . . ?
N1 N2 C9 C10 -179.1(4) . . . . ?
Dy1 O3 C9 N2 -0.5(6) . . . . ?
Dy1 O3 C9 N2 173.4(4) 3_565 . . . ?
Dy1 O3 C9 C10 179.5(3) . . . . ?
Dy1 O3 C9 C10 -6.7(5) 3_565 . . . ?
C14 N3 C10 C11 0.5(7) . . . . ?
Dy1 N3 C10 C11 -178.0(4) 3_565 . . . ?
C14 N3 C10 C9 -179.9(4) . . . . ?
Dy1 N3 C10 C9 1.7(5) 3_565 . . . ?
N2 C9 C10 N3 -177.4(4) . . . . ?
O3 C9 C10 N3 2.7(6) . . . . ?
N2 C9 C10 C11 2.3(7) . . . . ?
O3 C9 C10 C11 -177.7(4) . . . . ?
N3 C10 C11 C12 -0.5(7) . . . . ?
C9 C10 C11 C12 179.9(5) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
C10 N3 C14 C13 -0.7(7) . . . . ?
Dy1 N3 C14 C13 177.6(4) 3_565 . . . ?
C12 C13 C14 N3 1.0(8) . . . . ?
C15' O4 C15 C17 -74(2) . . . . ?
Dy1 O4 C15 C17 153.8(6) . . . . ?
C15' O4 C15 C16 54.6(19) . . . . ?
Dy1 O4 C15 C16 -77.5(11) . . . . ?
C15 O4 C15' C16' -51.5(19) . . . . ?
Dy1 O4 C15' C16' 23(2) . . . . ?
C15 O4 C15' C17 64.4(19) . . . . ?
Dy1 O4 C15' C17 138.7(9) . . . . ?
O4 C15 C17 C15' 72.3(19) . . . . ?
C16 C15 C17 C15' -50.4(17) . . . . ?
C16' C15' C17 C15 48.2(17) . . . . ?
O4 C15' C17 C15 -66.0(17) . . . . ?

_refine_diff_density_max         1.526
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.161

_shelxl_version_number           2013-4



_exptl_crystal_preparation       ', Magnetic properties'
