# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_xb0152_0m
_database_code_depnum_ccdc_archive 'CCDC 1543465'
_audit_update_record             
;
2017-04-11 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             17-04-09
_chemical_formula_sum            'C56 H52 Cl10 Dy2 N8 O6'
_chemical_formula_weight         1612.560
_refine_ls_R_factor_all          0.068
_cell_length_a                   12.8652(16)
_cell_length_b                   13.2912(18)
_cell_length_c                   21.1257(18)
_cell_angle_alpha                90.000
_cell_angle_beta                 119.797(5)
_cell_angle_gamma                90.000
_cell_volume                     3134.8(6)
_cell_formula_units_Z            2
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, 0.500+y, 0.500-z'
3 '-x, -y, -z'
4 'x, 0.500-y, 0.500+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Dy ? 1.200
Cl ? 1.200
N ? 1.200
O ? 1.200
C ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Dy1 Dy 0.1007(0) 0.0271(0) 0.4592(0) 1.000 4 e ? d Uani 0.04427(11)
Cl2 Cl 0.4466(2) -0.2348(2) 0.2975(1) 1.000 4 e ? d Uani 0.1002(7)
N3 N -0.2512(4) 0.0455(3) 0.4012(2) 1.000 4 e ? d Uani 0.0458(12)
O2 O 0.1580(4) -0.1160(3) 0.4300(2) 1.000 4 e ? d Uani 0.0562(11)
C10 C -0.1551(5) 0.1788(4) 0.3733(3) 1.000 4 e ? d Uani 0.0581(17)
H10A H -0.0826 0.2114 0.4101 1.000 4 e ? calc Uiso 0.07000
H10B H -0.1942 0.2227 0.3312 1.000 4 e ? calc Uiso 0.07000
Cl1 Cl -0.3456(2) -0.3332(2) 0.2091(1) 1.000 4 e ? d Uani 0.0873(6)
Cl3 Cl 0.4169(2) 0.4745(2) 0.3955(1) 1.000 4 e ? d Uani 0.0978(7)
C23 C 0.3301(7) 0.3912(6) 0.4130(4) 1.000 4 e ? d Uani 0.072(2)
C26 C 0.3666(6) 0.1368(5) 0.4941(3) 1.000 4 e ? d Uani 0.0592(17)
H26 H 0.4488 0.1335 0.5121 1.000 4 e ? calc Uiso 0.07100
C24 C 0.3763(6) 0.2991(6) 0.4434(3) 1.000 4 e ? d Uani 0.0674(19)
H24 H 0.4544 0.2829 0.4557 1.000 4 e ? calc Uiso 0.08100
C3 C -0.1561(5) -0.3029(5) 0.3441(3) 1.000 4 e ? d Uani 0.0623(17)
H3 H -0.1409 -0.3713 0.3436 1.000 4 e ? calc Uiso 0.07500
C21 C 0.1463(7) 0.3503(5) 0.4097(3) 1.000 4 e ? d Uani 0.0709(19)
H21 H 0.0696 0.3691 0.3989 1.000 4 e ? calc Uiso 0.08500
C22 C 0.2140(7) 0.4162(6) 0.3948(4) 1.000 4 e ? d Uani 0.076(2)
H22 H 0.1817 0.4776 0.3725 1.000 4 e ? calc Uiso 0.09100
O1 O -0.0324(3) -0.0860(3) 0.4640(2) 1.000 4 e ? d Uani 0.0423(9)
O3 O 0.1243(3) 0.1922(3) 0.4531(2) 1.000 4 e ? d Uani 0.0587(11)
N2 N 0.0816(4) 0.0477(4) 0.3364(3) 1.000 4 e ? d Uani 0.0538(13)
N1 N -0.1260(4) 0.0787(4) 0.3521(2) 1.000 4 e ? d Uani 0.0472(11)
N4 N 0.3178(4) 0.0599(4) 0.5052(3) 1.000 4 e ? d Uani 0.0510(12)
C8 C -0.3747(5) 0.0139(5) 0.3796(3) 1.000 4 e ? d Uani 0.0553(16)
H8A H -0.3880 -0.0538 0.3600 1.000 4 e ? calc Uiso 0.06600
H8B H -0.4311 0.0582 0.3415 1.000 4 e ? calc Uiso 0.06600
C7 C -0.2265(5) 0.0121(4) 0.3428(3) 1.000 4 e ? d Uani 0.0452(14)
H7 H -0.2970 0.0277 0.2957 1.000 4 e ? calc Uiso 0.05400
C6 C -0.2007(5) -0.0981(4) 0.3442(3) 1.000 4 e ? d Uani 0.0444(14)
C12 C -0.0108(5) 0.1216(5) 0.2899(3) 1.000 4 e ? d Uani 0.0599(17)
H12A H -0.0156 0.1271 0.2427 1.000 4 e ? calc Uiso 0.07200
H12B H 0.0075 0.1874 0.3128 1.000 4 e ? calc Uiso 0.07200
C25 C 0.3068(5) 0.2287(5) 0.4563(3) 1.000 4 e ? d Uani 0.0536(16)
C13 C 0.1372(6) 0.0006(5) 0.3089(4) 1.000 4 e ? d Uani 0.0625(18)
H13 H 0.1250 0.0237 0.2642 1.000 4 e ? calc Uiso 0.07500
C1 C -0.2743(5) -0.1584(5) 0.2844(3) 1.000 4 e ? d Uani 0.0520(15)
H1 H -0.3394 -0.1299 0.2440 1.000 4 e ? calc Uiso 0.06200
C20 C 0.1905(6) 0.2542(5) 0.4412(3) 1.000 4 e ? d Uani 0.0543(16)
C2 C -0.2517(5) -0.2593(5) 0.2846(3) 1.000 4 e ? d Uani 0.0584(17)
C9 C -0.2371(5) 0.1566(5) 0.4029(3) 1.000 4 e ? d Uani 0.0559(16)
H9A H -0.2029 0.1814 0.4525 1.000 4 e ? calc Uiso 0.06700
H9B H -0.3141 0.1887 0.3732 1.000 4 e ? calc Uiso 0.06700
C11 C -0.1278(5) 0.0820(5) 0.2814(3) 1.000 4 e ? d Uani 0.0589(17)
H11A H -0.1931 0.1249 0.2479 1.000 4 e ? calc Uiso 0.07100
H11B H -0.1424 0.0149 0.2607 1.000 4 e ? calc Uiso 0.07100
C17 C 0.3538(6) -0.2583(6) 0.3868(4) 1.000 4 e ? d Uani 0.073(2)
H17 H 0.3995 -0.3168 0.4018 1.000 4 e ? calc Uiso 0.08800
C18 C 0.2858(6) -0.2320(5) 0.4178(3) 1.000 4 e ? d Uani 0.0638(18)
H18 H 0.2852 -0.2737 0.4530 1.000 4 e ? calc Uiso 0.07700
C5 C -0.1030(5) -0.1430(4) 0.4062(3) 1.000 4 e ? d Uani 0.0454(14)
C16 C 0.3549(6) -0.1993(6) 0.3339(4) 1.000 4 e ? d Uani 0.070(2)
C15 C 0.2849(6) -0.1157(6) 0.3089(4) 1.000 4 e ? d Uani 0.071(2)
H15 H 0.2825 -0.0788 0.2708 1.000 4 e ? calc Uiso 0.08500
C19 C 0.2162(5) -0.1423(5) 0.3973(3) 1.000 4 e ? d Uani 0.0556(16)
C14 C 0.2164(5) -0.0845(5) 0.3403(3) 1.000 4 e ? d Uani 0.0556(16)
C4 C -0.0825(5) -0.2453(5) 0.4046(3) 1.000 4 e ? d Uani 0.0553(16)
H4 H -0.0185 -0.2756 0.4448 1.000 4 e ? calc Uiso 0.06600
C27 C 0.3976(5) -0.0163(5) 0.5567(3) 1.000 4 e ? d Uani 0.0545(16)
H27A H 0.4806 -0.0004 0.5727 1.000 4 e ? calc Uiso 0.06500
H27B H 0.3796 -0.0823 0.5341 1.000 4 e ? calc Uiso 0.06500
Cl4 Cl 0.3710(4) 0.5158(5) 0.6647(2) 1.000 4 e ? d Uani 0.268(3)
C28 C 0.2819(12) 0.4904(11) 0.5760(7) 1.000 4 e ? d Uani 0.181(6)
H28A H 0.2647 0.4189 0.5697 1.000 4 e ? calc Uiso 0.21700
H28B H 0.3224 0.5083 0.5493 1.000 4 e ? calc Uiso 0.21700
Cl5 Cl 0.1532(5) 0.5551(4) 0.5428(3) 1.000 4 e ? d Uani 0.275(3)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Dy1 O3 . . 2.229(4) no
Dy1 O2 . . 2.234(4) no
Dy1 O1 . . 2.317(4) no
Dy1 O1 . 3_556 2.330(3) no
Dy1 N2 . . 2.497(5) no
Dy1 N4 . . 2.498(5) no
Dy1 N1 . . 2.745(4) no
Dy1 N3 . 3_556 2.774(4) no
Dy1 Dy1 . 3_556 3.8250(6) no
Cl2 C16 . . 1.762(7) no
N3 C8 . . 1.480(7) no
N3 C9 . . 1.486(7) no
N3 C7 . . 1.486(7) no
N3 Dy1 . 3_556 2.774(4) no
O2 C19 . . 1.294(7) no
C10 C9 . . 1.498(8) no
C10 N1 . . 1.510(7) no
Cl1 C2 . . 1.746(6) no
Cl3 C23 . . 1.739(7) no
C23 C24 . . 1.373(9) no
C23 C22 . . 1.385(10) no
C26 N4 . . 1.281(7) no
C26 C25 . . 1.453(9) no
C24 C25 . . 1.410(8) no
C3 C2 . . 1.375(8) no
C3 C4 . . 1.384(8) no
C21 C22 . . 1.378(9) no
C21 C20 . . 1.422(9) no
O1 C5 . . 1.338(6) no
O1 Dy1 . 3_556 2.330(3) no
O3 C20 . . 1.296(7) no
N2 C13 . . 1.285(8) no
N2 C12 . . 1.478(7) no
N1 C11 . . 1.481(7) no
N1 C7 . . 1.498(7) no
N4 C27 . . 1.467(7) no
C8 C27 . 3_556 1.514(8) no
C7 C6 . . 1.499(8) no
C6 C1 . . 1.394(7) no
C6 C5 . . 1.420(7) no
C12 C11 . . 1.519(8) no
C25 C20 . . 1.408(8) no
C13 C14 . . 1.444(9) no
C1 C2 . . 1.372(8) no
C17 C16 . . 1.371(10) no
C17 C18 . . 1.374(9) no
C18 C19 . . 1.423(8) no
C5 C4 . . 1.389(8) no
C16 C15 . . 1.362(10) no
C15 C14 . . 1.404(9) no
C19 C14 . . 1.429(9) no
C27 C8 . 3_556 1.514(8) no
Cl4 C28 . . 1.675(12) no
C28 Cl5 . . 1.678(14) no
Dy1 Dy1 . 4_544 12.8776(9) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Dy1 O2 . . . 138.51(14) no
O3 Dy1 O1 . . . 139.98(13) no
O2 Dy1 O1 . . . 79.21(14) no
O3 Dy1 O1 . . 3_556 79.56(14) no
O2 Dy1 O1 . . 3_556 140.21(14) no
O1 Dy1 O1 . . 3_556 69.21(15) no
O3 Dy1 N2 . . . 77.14(16) no
O2 Dy1 N2 . . . 71.45(15) no
O1 Dy1 N2 . . . 115.04(14) no
O1 Dy1 N2 3_556 . . 144.08(15) no
O3 Dy1 N4 . . . 72.08(16) no
O2 Dy1 N4 . . . 78.31(15) no
O1 Dy1 N4 . . . 143.52(15) no
O1 Dy1 N4 3_556 . . 113.98(14) no
N2 Dy1 N4 . . . 84.15(16) no
O3 Dy1 N1 . . . 79.94(14) no
O2 Dy1 N1 . . . 110.23(14) no
O1 Dy1 N1 . . . 72.11(13) no
O1 Dy1 N1 3_556 . . 82.90(13) no
N2 Dy1 N1 . . . 66.43(15) no
N4 Dy1 N1 . . . 143.24(16) no
O3 Dy1 N3 . . 3_556 111.17(14) no
O2 Dy1 N3 . . 3_556 81.13(14) no
O1 Dy1 N3 . . 3_556 82.46(12) no
O1 Dy1 N3 3_556 . 3_556 71.51(13) no
N2 Dy1 N3 . . 3_556 143.00(15) no
N4 Dy1 N3 . . 3_556 65.97(15) no
N1 Dy1 N3 . . 3_556 149.03(14) no
O3 Dy1 Dy1 . . 3_556 110.71(10) no
O2 Dy1 Dy1 . . 3_556 110.77(10) no
O1 Dy1 Dy1 . . 3_556 34.72(9) no
O1 Dy1 Dy1 3_556 . 3_556 34.50(9) no
N2 Dy1 Dy1 . . 3_556 138.56(11) no
N4 Dy1 Dy1 . . 3_556 137.28(11) no
N1 Dy1 Dy1 . . 3_556 74.85(10) no
N3 Dy1 Dy1 3_556 . 3_556 74.18(10) no
C8 N3 C9 . . . 112.9(4) no
C8 N3 C7 . . . 107.3(4) no
C9 N3 C7 . . . 104.1(4) no
C8 N3 Dy1 . . 3_556 107.7(3) no
C9 N3 Dy1 . . 3_556 107.9(3) no
C7 N3 Dy1 . . 3_556 117.0(3) no
C19 O2 Dy1 . . . 137.3(4) no
C9 C10 N1 . . . 106.3(5) no
C24 C23 C22 . . . 120.0(7) no
C24 C23 Cl3 . . . 119.6(6) no
C22 C23 Cl3 . . . 120.4(6) no
N4 C26 C25 . . . 126.7(6) no
C23 C24 C25 . . . 120.9(7) no
C2 C3 C4 . . . 120.1(6) no
C22 C21 C20 . . . 121.8(7) no
C21 C22 C23 . . . 120.0(7) no
C5 O1 Dy1 . . . 120.5(3) no
C5 O1 Dy1 . . 3_556 120.4(3) no
Dy1 O1 Dy1 . . 3_556 110.79(15) no
C20 O3 Dy1 . . . 139.3(4) no
C13 N2 C12 . . . 117.9(5) no
C13 N2 Dy1 . . . 128.8(4) no
C12 N2 Dy1 . . . 113.3(4) no
C11 N1 C7 . . . 107.8(4) no
C11 N1 C10 . . . 113.0(5) no
C7 N1 C10 . . . 103.5(4) no
C11 N1 Dy1 . . . 108.5(3) no
C7 N1 Dy1 . . . 117.0(3) no
C10 N1 Dy1 . . . 107.1(3) no
C26 N4 C27 . . . 117.4(5) no
C26 N4 Dy1 . . . 128.6(4) no
C27 N4 Dy1 . . . 113.8(4) no
N3 C8 C27 . . 3_556 111.9(5) no
N3 C7 N1 . . . 104.0(4) no
N3 C7 C6 . . . 114.4(4) no
N1 C7 C6 . . . 113.9(4) no
C1 C6 C5 . . . 119.0(5) no
C1 C6 C7 . . . 120.0(5) no
C5 C6 C7 . . . 121.0(5) no
N2 C12 C11 . . . 105.7(5) no
C20 C25 C24 . . . 120.0(6) no
C20 C25 C26 . . . 122.7(6) no
C24 C25 C26 . . . 116.8(6) no
N2 C13 C14 . . . 126.7(6) no
C2 C1 C6 . . . 120.8(6) no
O3 C20 C25 . . . 122.0(6) no
O3 C20 C21 . . . 120.8(6) no
C25 C20 C21 . . . 117.1(6) no
C1 C2 C3 . . . 120.4(6) no
C1 C2 Cl1 . . . 119.8(5) no
C3 C2 Cl1 . . . 119.7(5) no
N3 C9 C10 . . . 106.8(5) no
N1 C11 C12 . . . 111.9(5) no
C16 C17 C18 . . . 120.7(7) no
C17 C18 C19 . . . 121.5(7) no
O1 C5 C4 . . . 121.7(5) no
O1 C5 C6 . . . 119.5(5) no
C4 C5 C6 . . . 118.8(5) no
C15 C16 C17 . . . 120.6(7) no
C15 C16 Cl2 . . . 120.5(7) no
C17 C16 Cl2 . . . 118.9(6) no
C16 C15 C14 . . . 120.5(7) no
O2 C19 C18 . . . 120.5(6) no
O2 C19 C14 . . . 123.3(6) no
C18 C19 C14 . . . 116.2(6) no
C15 C14 C19 . . . 120.3(6) no
C15 C14 C13 . . . 118.7(6) no
C19 C14 C13 . . . 120.7(6) no
C3 C4 C5 . . . 120.8(6) no
N4 C27 C8 . . 3_556 105.7(5) no
Cl4 C28 Cl5 . . . 110.4(8) no
####################################################################### 
# 
# 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_xb0186
_database_code_depnum_ccdc_archive 'CCDC 1545759'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H52 Cl10 Dy2 N8 O6'
_chemical_formula_weight         1612.56

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   C2/c

loop_
_symmetry_equiv_pos_as_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                   21.186(9)
_cell_length_b                   15.093(9)
_cell_length_c                   21.803(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.915(14)
_cell_angle_gamma                90.00
_cell_volume                     6217(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2806
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.70

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3176
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15561
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5727
_reflns_number_gt                4047
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0512P)²+1.4070P] 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         5727
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_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 0.343958(17) 0.29237(2) 0.025071(16) 0.03223(13) Uani 1 1 d . . .
Cl3 Cl 0.30693(19) 0.2909(2) 0.34424(12) 0.0974(11) Uani 1 1 d . . .
Cl2 Cl 0.67857(15) 0.1926(2) -0.00910(19) 0.0968(10) Uani 1 1 d . . .
O3 O 0.3982(3) 0.2042(3) -0.0179(3) 0.0429(13) Uani 1 1 d . . .
Cl1 Cl 0.62034(15) 0.6387(2) 0.23112(15) 0.0905(9) Uani 1 1 d . . .
O2 O 0.2513(2) 0.2888(3) 0.0553(2) 0.0321(11) Uani 1 1 d . . .
C7 C 0.4597(4) 0.2040(5) -0.0170(4) 0.0408(18) Uani 1 1 d . . .
C8 C 0.2908(3) 0.2140(5) 0.1618(3) 0.0346(17) Uani 1 1 d . . .
O1 O 0.3701(3) 0.4148(4) 0.0900(2) 0.0437(13) Uani 1 1 d . . .
C10 C 0.2649(3) 0.2885(5) 0.1215(3) 0.0307(15) Uani 1 1 d . . .
N1 N 0.4076(3) 0.3866(4) -0.0231(3) 0.0385(15) Uani 1 1 d . . .
C12 C 0.3456(4) 0.0644(5) 0.0599(4) 0.0390(18) Uani 1 1 d . . .
H12A H 0.3809 0.0194 0.0839 0.047 Uiso 1 1 calc R . .
H12B H 0.3491 0.0813 0.0187 0.047 Uiso 1 1 calc R . .
C13 C 0.4953(4) 0.2826(6) -0.0196(3) 0.0393(19) Uani 1 1 d . . .
C14 C 0.5628(4) 0.2759(6) -0.0182(4) 0.047(2) Uani 1 1 d . . .
H14 H 0.5852 0.3276 -0.0212 0.057 Uiso 1 1 calc R . .
N2 N 0.2583(3) 0.4073(4) -0.0743(3) 0.0316(13) Uani 1 1 d . . .
N4 N 0.3564(3) 0.1427(4) 0.1050(3) 0.0350(14) Uani 1 1 d . . .
C17 C 0.4824(4) 0.1807(5) 0.1424(4) 0.0415(19) Uani 1 1 d . . .
H17A H 0.5298 0.1769 0.1802 0.050 Uiso 1 1 calc R . .
H17B H 0.4813 0.1475 0.1038 0.050 Uiso 1 1 calc R . .
C18 C 0.3028(4) 0.2155(6) 0.2307(4) 0.047(2) Uani 1 1 d . . .
H18 H 0.3198 0.1651 0.2578 0.057 Uiso 1 1 calc R . .
Cl4 Cl 0.0893(3) 0.4865(3) 0.1796(2) 0.171(2) Uani 1 1 d . . .
C21 C 0.4621(4) 0.3673(5) -0.0312(3) 0.0404(19) Uani 1 1 d . . .
H21 H 0.4819 0.4125 -0.0459 0.049 Uiso 1 1 calc R . .
C22 C 0.4296(4) 0.1438(6) 0.1635(4) 0.047(2) Uani 1 1 d . . .
H22A H 0.4432 0.0839 0.1806 0.056 Uiso 1 1 calc R . .
H22B H 0.4298 0.1794 0.2007 0.056 Uiso 1 1 calc R . .
C23 C 0.3005(4) 0.4541(5) -0.1027(4) 0.0426(19) Uani 1 1 d . . .
H23A H 0.2773 0.5094 -0.1234 0.051 Uiso 1 1 calc R . .
H23B H 0.3030 0.4181 -0.1384 0.051 Uiso 1 1 calc R . .
C24 C 0.4958(5) 0.1228(6) -0.0127(5) 0.059(2) Uani 1 1 d . . .
H24 H 0.4738 0.0698 -0.0118 0.071 Uiso 1 1 calc R . .
C25 C 0.3047(4) 0.1306(5) 0.1328(3) 0.0362(17) Uani 1 1 d . . .
H25 H 0.3235 0.0862 0.1695 0.043 Uiso 1 1 calc R . .
C27 C 0.5549(5) 0.4825(7) 0.1899(4) 0.055(2) Uani 1 1 d . . .
H27 H 0.6001 0.4582 0.2119 0.066 Uiso 1 1 calc R . .
C28 C 0.2898(5) 0.2901(6) 0.2581(4) 0.049(2) Uani 1 1 d . . .
C29 C 0.2649(4) 0.3662(6) 0.2192(4) 0.053(2) Uani 1 1 d . . .
H29 H 0.2563 0.4168 0.2386 0.063 Uiso 1 1 calc R . .
C30 C 0.4952(4) 0.4277(6) 0.1543(4) 0.045(2) Uani 1 1 d . . .
C31 C 0.4259(4) 0.4626(6) 0.1236(4) 0.0433(19) Uani 1 1 d . . .
N3 N 0.4635(3) 0.2732(4) 0.1230(3) 0.0410(16) Uani 1 1 d . . .
C40 C 0.2527(4) 0.3664(6) 0.1505(4) 0.0442(19) Uani 1 1 d . . .
H40 H 0.2367 0.4175 0.1241 0.053 Uiso 1 1 calc R . .
C38 C 0.5078(4) 0.3333(6) 0.1573(4) 0.047(2) Uani 1 1 d . . .
H38 H 0.5531 0.3143 0.1875 0.056 Uiso 1 1 calc R . .
Cl5 Cl 0.1080(3) 0.3693(4) 0.2904(3) 0.208(3) Uani 1 1 d . . .
C32 C 0.5956(5) 0.1974(7) -0.0128(5) 0.057(2) Uani 1 1 d . . .
C36 C 0.4203(5) 0.5547(6) 0.1315(4) 0.051(2) Uani 1 1 d . . .
H36 H 0.3757 0.5804 0.1143 0.061 Uiso 1 1 calc R . .
C33 C 0.5624(5) 0.1198(7) -0.0098(5) 0.069(3) Uani 1 1 d . . .
H33 H 0.5848 0.0656 -0.0059 0.083 Uiso 1 1 calc R . .
C34 C 0.3748(4) 0.4733(5) -0.0475(4) 0.0405(18) Uani 1 1 d . . .
H34A H 0.4011 0.5068 -0.0663 0.049 Uiso 1 1 calc R . .
H34B H 0.3734 0.5069 -0.0102 0.049 Uiso 1 1 calc R . .
C35 C 0.4789(5) 0.6071(6) 0.1638(4) 0.063(3) Uani 1 1 d . . .
H35 H 0.4736 0.6678 0.1671 0.075 Uiso 1 1 calc R . .
C37 C 0.5453(5) 0.5707(7) 0.1914(4) 0.060(3) Uani 1 1 d . . .
C43 C 0.2731(4) 0.0304(5) 0.0421(4) 0.046(2) Uani 1 1 d . . .
H43A H 0.2757 -0.0291 0.0601 0.055 Uiso 1 1 calc R . .
H43B H 0.2445 0.0289 -0.0074 0.055 Uiso 1 1 calc R . .
C44 C 0.0819(8) 0.3784(10) 0.2030(7) 0.137(6) Uani 1 1 d . . .
H44A H 0.0332 0.3590 0.1776 0.164 Uiso 1 1 calc R . .
H44B H 0.1111 0.3399 0.1907 0.164 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.223(5) . ?
Dy1 O1 2.240(5) . ?
Dy1 O2 2.333(4) 7 ?
Dy1 O2 2.338(5) . ?
Dy1 N3 2.482(6) . ?
Dy1 N1 2.494(6) . ?
Dy1 N2 2.727(6) . ?
Dy1 N4 2.792(6) . ?
Dy1 Dy1 3.8393(17) 7 ?
Cl3 C28 1.745(8) . ?
Cl2 C32 1.724(8) . ?
O3 C7 1.295(8) . ?
Cl1 C37 1.756(9) . ?
O2 C10 1.338(8) . ?
O2 Dy1 2.333(4) 7 ?
C7 C13 1.421(10) . ?
C7 C24 1.426(11) . ?
C8 C10 1.379(10) . ?
C8 C18 1.406(10) . ?
C8 C25 1.495(10) . ?
O1 C31 1.292(9) . ?
C10 C40 1.414(10) . ?
N1 C21 1.279(9) . ?
N1 C34 1.464(9) . ?
C12 N4 1.487(9) . ?
C12 C43 1.495(10) . ?
C13 C14 1.419(10) . ?
C13 C21 1.426(11) . ?
C14 C32 1.352(11) . ?
N2 C23 1.479(9) . ?
N2 C25 1.480(8) 7 ?
N2 C43 1.497(9) 7 ?
N4 C25 1.484(9) . ?
N4 C22 1.497(8) . ?
C17 N3 1.461(9) . ?
C17 C22 1.498(11) . ?
C18 C28 1.359(11) . ?
Cl4 C44 1.736(16) . ?
C23 C34 1.514(10) . ?
C24 C33 1.385(11) . ?
C25 N2 1.480(8) 7 ?
C27 C37 1.349(13) . ?
C27 C30 1.413(11) . ?
C28 C29 1.382(12) . ?
C29 C40 1.400(10) . ?
C30 C31 1.413(11) . ?
C30 C38 1.445(11) . ?
C31 C36 1.412(11) . ?
N3 C38 1.276(10) . ?
Cl5 C44 1.733(14) . ?
C32 C33 1.384(13) . ?
C36 C35 1.368(12) . ?
C35 C37 1.371(13) . ?
C43 N2 1.497(9) 7 ?

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
O3 Dy1 O1 137.15(19) . . ?
O3 Dy1 O2 78.77(17) . 7 ?
O1 Dy1 O2 142.24(17) . 7 ?
O3 Dy1 O2 139.93(18) . . ?
O1 Dy1 O2 80.77(17) . . ?
O2 Dy1 O2 69.42(18) 7 . ?
O3 Dy1 N3 76.8(2) . . ?
O1 Dy1 N3 71.8(2) . . ?
O2 Dy1 N3 141.61(19) 7 . ?
O2 Dy1 N3 114.53(18) . . ?
O3 Dy1 N1 71.5(2) . . ?
O1 Dy1 N1 76.7(2) . . ?
O2 Dy1 N1 115.58(17) 7 . ?
O2 Dy1 N1 144.57(19) . . ?
N3 Dy1 N1 83.8(2) . . ?
O3 Dy1 N2 109.32(18) . . ?
O1 Dy1 N2 82.14(18) . . ?
O2 Dy1 N2 72.45(17) 7 . ?
O2 Dy1 N2 84.08(16) . . ?
N3 Dy1 N2 144.16(19) . . ?
N1 Dy1 N2 66.14(18) . . ?
O3 Dy1 N4 81.84(18) . . ?
O1 Dy1 N4 110.26(19) . . ?
O2 Dy1 N4 81.33(16) 7 . ?
O2 Dy1 N4 70.07(16) . . ?
N3 Dy1 N4 66.27(19) . . ?
N1 Dy1 N4 143.87(18) . . ?
N2 Dy1 N4 148.35(17) . . ?
O3 Dy1 Dy1 110.34(13) . 7 ?
O1 Dy1 Dy1 112.50(13) . 7 ?
O2 Dy1 Dy1 34.75(11) 7 7 ?
O2 Dy1 Dy1 34.67(11) . 7 ?
N3 Dy1 Dy1 136.81(15) . 7 ?
N1 Dy1 Dy1 139.33(13) . 7 ?
N2 Dy1 Dy1 75.76(12) . 7 ?
N4 Dy1 Dy1 72.59(12) . 7 ?
C7 O3 Dy1 134.7(5) . . ?
C10 O2 Dy1 120.0(4) . 7 ?
C10 O2 Dy1 120.4(4) . . ?
Dy1 O2 Dy1 110.58(18) 7 . ?
O3 C7 C13 123.2(7) . . ?
O3 C7 C24 120.6(7) . . ?
C13 C7 C24 116.2(7) . . ?
C10 C8 C18 119.6(7) . . ?
C10 C8 C25 121.0(6) . . ?
C18 C8 C25 119.4(7) . . ?
C31 O1 Dy1 136.1(5) . . ?
O2 C10 C8 121.3(6) . . ?
O2 C10 C40 119.1(6) . . ?
C8 C10 C40 119.6(6) . . ?
C21 N1 C34 117.6(7) . . ?
C21 N1 Dy1 128.5(5) . . ?
C34 N1 Dy1 113.9(4) . . ?
N4 C12 C43 106.1(6) . . ?
C14 C13 C7 119.2(7) . . ?
C14 C13 C21 118.6(7) . . ?
C7 C13 C21 121.8(7) . . ?
C32 C14 C13 122.5(8) . . ?
C23 N2 C25 107.7(5) . 7 ?
C23 N2 C43 112.1(6) . 7 ?
C25 N2 C43 103.2(5) 7 7 ?
C23 N2 Dy1 109.0(4) . . ?
C25 N2 Dy1 117.1(4) 7 . ?
C43 N2 Dy1 107.7(4) 7 . ?
C25 N4 C12 104.6(6) . . ?
C25 N4 C22 108.9(5) . . ?
C12 N4 C22 111.2(6) . . ?
C25 N4 Dy1 118.4(4) . . ?
C12 N4 Dy1 106.7(4) . . ?
C22 N4 Dy1 107.0(5) . . ?
N3 C17 C22 107.4(6) . . ?
C28 C18 C8 120.6(8) . . ?
N1 C21 C13 125.7(7) . . ?
N4 C22 C17 111.8(6) . . ?
N2 C23 C34 111.5(6) . . ?
C33 C24 C7 122.4(8) . . ?
N2 C25 N4 103.8(5) 7 . ?
N2 C25 C8 114.6(6) 7 . ?
N4 C25 C8 113.1(6) . . ?
C37 C27 C30 118.9(9) . . ?
C18 C28 C29 121.1(7) . . ?
C18 C28 Cl3 119.6(7) . . ?
C29 C28 Cl3 119.3(7) . . ?
C28 C29 C40 119.4(8) . . ?
C31 C30 C27 121.5(8) . . ?
C31 C30 C38 121.4(8) . . ?
C27 C30 C38 116.8(8) . . ?
O1 C31 C36 120.9(8) . . ?
O1 C31 C30 123.2(8) . . ?
C36 C31 C30 115.8(8) . . ?
C38 N3 C17 118.5(6) . . ?
C38 N3 Dy1 127.9(6) . . ?
C17 N3 Dy1 113.6(5) . . ?
C29 C40 C10 119.6(7) . . ?
N3 C38 C30 127.1(8) . . ?
C14 C32 C33 119.6(8) . . ?
C14 C32 Cl2 121.0(7) . . ?
C33 C32 Cl2 119.4(7) . . ?
C35 C36 C31 121.7(9) . . ?
C32 C33 C24 120.0(9) . . ?
N1 C34 C23 105.7(6) . . ?
C36 C35 C37 120.4(9) . . ?
C27 C37 C35 121.4(9) . . ?
C27 C37 Cl1 118.4(8) . . ?
C35 C37 Cl1 120.1(8) . . ?
C12 C43 N2 106.5(6) . 7 ?
Cl5 C44 Cl4 111.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.141
