# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1403753'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 Br4 Cl2 Dy F6 N4 O8 P Zn2'
_chemical_formula_weight         1533.51

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_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                   17.1014(2)
_cell_length_b                   18.2552(3)
_cell_length_c                   15.9346(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4595(12)
_cell_angle_gamma                90.00
_cell_volume                     4932.51(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6389
_cell_measurement_theta_min      1.9830
_cell_measurement_theta_max      27.4830

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2964
_exptl_absorpt_coefficient_mu    5.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_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            16724
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4336
_reflns_number_gt                3679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologie'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologie'
_computing_data_reduction        'CrysAlisPro, Agilent Technologie'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0246P)²+14.0245P] 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         4336
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Zn1 Zn 0.54711(3) 0.23818(3) 0.93146(3) 0.01683(12) Uani 1 1 d . . .
Br1A Br 0.89432(3) 0.33964(3) 0.74524(3) 0.03683(15) Uani 1 1 d . . .
Br2 Br 0.23883(3) 0.04228(3) 1.10263(3) 0.02879(13) Uani 1 1 d . . .
Dy1 Dy 0.5000 0.125908(16) 0.7500 0.01929(9) Uani 1 2 d S . .
Cl1A Cl 0.61808(6) 0.16334(6) 1.02069(7) 0.0242(2) Uani 1 1 d . . .
C1A C 0.6957(3) 0.1197(3) 0.7629(3) 0.0304(12) Uani 1 1 d . . .
H1A H 0.7399 0.0923 0.7545 0.036 Uiso 1 1 calc R . .
C2A C 0.7068(3) 0.1980(3) 0.7700(3) 0.0230(10) Uani 1 1 d . . .
C3A C 0.6498(2) 0.2448(3) 0.7979(3) 0.0208(10) Uani 1 1 d . . .
C4A C 0.6692(2) 0.3193(2) 0.8140(3) 0.0205(10) Uani 1 1 d . . .
C5A C 0.7411(2) 0.3457(3) 0.7967(3) 0.0242(10) Uani 1 1 d . . .
H5A H 0.7531 0.3950 0.8056 0.029 Uiso 1 1 calc R . .
C6A C 0.7958(2) 0.2996(3) 0.7660(3) 0.0271(11) Uani 1 1 d . . .
C7A C 0.7806(3) 0.2268(3) 0.7547(3) 0.0263(11) Uani 1 1 d . . .
H7A H 0.8187 0.1961 0.7370 0.032 Uiso 1 1 calc R . .
C8A C 0.6131(3) 0.3681(2) 0.8524(3) 0.0231(10) Uani 1 1 d . . .
H8A1 H 0.6330 0.4179 0.8542 0.028 Uiso 1 1 calc R . .
H8A2 H 0.5625 0.3677 0.8170 0.028 Uiso 1 1 calc R . .
C9A C 0.6795(3) 0.3446(3) 0.9951(3) 0.0260(11) Uani 1 1 d . . .
H9A1 H 0.7151 0.3117 0.9722 0.039 Uiso 1 1 calc R . .
H9A2 H 0.6720 0.3291 1.0510 0.039 Uiso 1 1 calc R . .
H9A3 H 0.7012 0.3932 0.9975 0.039 Uiso 1 1 calc R . .
C10A C 0.5478(3) 0.3953(2) 0.9766(3) 0.0253(11) Uani 1 1 d . . .
H10A H 0.5520 0.4438 0.9527 0.030 Uiso 1 1 calc R . .
H10B H 0.5630 0.3987 1.0373 0.030 Uiso 1 1 calc R . .
C11A C 0.4634(3) 0.3694(2) 0.9590(3) 0.0271(11) Uani 1 1 d . . .
H11A H 0.4302 0.4000 0.9892 0.033 Uiso 1 1 calc R . .
H11B H 0.4453 0.3736 0.8989 0.033 Uiso 1 1 calc R . .
C12A C 0.4724(3) 0.2844(3) 1.0798(3) 0.0246(10) Uani 1 1 d . . .
H12A H 0.4371 0.3158 1.1054 0.037 Uiso 1 1 calc R . .
H12B H 0.5259 0.2984 1.0989 0.037 Uiso 1 1 calc R . .
H12C H 0.4642 0.2345 1.0956 0.037 Uiso 1 1 calc R . .
C13A C 0.3763(2) 0.2651(2) 0.9576(3) 0.0219(10) Uani 1 1 d . . .
H13A H 0.3624 0.2768 0.8981 0.026 Uiso 1 1 calc R . .
H13B H 0.3395 0.2904 0.9890 0.026 Uiso 1 1 calc R . .
C14A C 0.3684(2) 0.1836(2) 0.9697(3) 0.0197(10) Uani 1 1 d . . .
C15A C 0.4121(2) 0.1370(2) 0.9237(3) 0.0188(10) Uani 1 1 d . . .
C16A C 0.4058(2) 0.0602(2) 0.9348(3) 0.0206(10) Uani 1 1 d . . .
C17A C 0.3545(2) 0.0321(2) 0.9898(3) 0.0228(10) Uani 1 1 d . . .
H17A H 0.3501 -0.0182 0.9972 0.027 Uiso 1 1 calc R . .
C18A C 0.3116(3) 0.0791(3) 1.0316(3) 0.0235(10) Uani 1 1 d . . .
C19A C 0.3194(2) 0.1546(3) 1.0238(3) 0.0229(10) Uani 1 1 d . . .
H19A H 0.2914 0.1858 1.0552 0.028 Uiso 1 1 calc R . .
C20A C 0.4534(3) 0.0080(3) 0.8945(3) 0.0263(11) Uani 1 1 d . . .
H20A H 0.4513 -0.0406 0.9115 0.032 Uiso 1 1 calc R . .
N1A N 0.6020(2) 0.34454(19) 0.9397(2) 0.0196(8) Uani 1 1 d . . .
N2A N 0.45686(19) 0.29157(19) 0.9860(2) 0.0204(8) Uani 1 1 d . . .
O1A O 0.63405(19) 0.08505(17) 0.76664(19) 0.0286(8) Uani 1 1 d . . .
O2A O 0.57945(16) 0.22058(16) 0.81259(17) 0.0193(7) Uani 1 1 d . . .
O3A O 0.45824(16) 0.16607(15) 0.87179(17) 0.0181(7) Uani 1 1 d . . .
O4A O 0.49636(18) 0.02189(17) 0.84005(19) 0.0269(7) Uani 1 1 d . . .
P1A P 0.5000 0.54689(13) 0.7500 0.0902(12) Uani 1 2 d S . .
F1A F 0.5513(3) 0.54630(19) 0.8408(2) 0.0983(17) Uani 1 1 d . . .
F2A F 0.4447(3) 0.6079(2) 0.7815(3) 0.134(2) Uani 1 1 d . . .
F3A F 0.4448(3) 0.4842(2) 0.7836(2) 0.0986(16) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2A 2.066(3) . ?
Zn1 N2A 2.106(3) . ?
Zn1 O3A 2.138(3) . ?
Zn1 N1A 2.154(4) . ?
Zn1 Cl1A 2.2166(12) . ?
Zn1 Dy1 3.5504(5) . ?
Br1A C6A 1.904(4) . ?
Br2 C18A 1.909(4) . ?
Dy1 O3A 2.275(3) 2_656 ?
Dy1 O3A 2.275(3) . ?
Dy1 O2A 2.340(3) . ?
Dy1 O2A 2.340(3) 2_656 ?
Dy1 O4A 2.386(3) 2_656 ?
Dy1 O4A 2.386(3) . ?
Dy1 O1A 2.393(3) . ?
Dy1 O1A 2.393(3) 2_656 ?
Dy1 Zn1 3.5504(5) 2_656 ?
C1A O1A 1.238(6) . ?
C1A C2A 1.443(7) . ?
C2A C3A 1.411(6) . ?
C2A C7A 1.419(6) . ?
C3A O2A 1.330(5) . ?
C3A C4A 1.416(6) . ?
C4A C5A 1.381(6) . ?
C4A C8A 1.497(6) . ?
C5A C6A 1.393(6) . ?
C6A C7A 1.362(7) . ?
C8A N1A 1.491(5) . ?
C9A N1A 1.493(5) . ?
C10A N1A 1.486(5) . ?
C10A C11A 1.509(6) . ?
C11A N2A 1.493(6) . ?
C12A N2A 1.489(5) . ?
C13A N2A 1.475(5) . ?
C13A C14A 1.509(6) . ?
C14A C19A 1.383(6) . ?
C14A C15A 1.402(6) . ?
C15A O3A 1.326(5) . ?
C15A C16A 1.417(6) . ?
C16A C17A 1.415(6) . ?
C16A C20A 1.456(6) . ?
C17A C18A 1.359(6) . ?
C18A C19A 1.391(6) . ?
C20A O4A 1.234(5) . ?
P1A F2A 1.584(5) 2_656 ?
P1A F2A 1.584(5) . ?
P1A F1A 1.592(3) . ?
P1A F1A 1.592(3) 2_656 ?
P1A F3A 1.619(5) . ?
P1A F3A 1.619(5) 2_656 ?

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
O2A Zn1 N2A 138.44(12) . . ?
O2A Zn1 O3A 75.88(11) . . ?
N2A Zn1 O3A 87.24(12) . . ?
O2A Zn1 N1A 91.70(12) . . ?
N2A Zn1 N1A 83.96(13) . . ?
O3A Zn1 N1A 149.49(12) . . ?
O2A Zn1 Cl1A 107.63(8) . . ?
N2A Zn1 Cl1A 112.94(10) . . ?
O3A Zn1 Cl1A 101.78(8) . . ?
N1A Zn1 Cl1A 108.56(10) . . ?
O2A Zn1 Dy1 39.02(8) . . ?
N2A Zn1 Dy1 120.16(10) . . ?
O3A Zn1 Dy1 37.76(7) . . ?
N1A Zn1 Dy1 128.42(10) . . ?
Cl1A Zn1 Dy1 102.36(3) . . ?
O3A Dy1 O3A 142.39(14) 2_656 . ?
O3A Dy1 O2A 84.05(10) 2_656 . ?
O3A Dy1 O2A 68.13(10) . . ?
O3A Dy1 O2A 68.13(10) 2_656 2_656 ?
O3A Dy1 O2A 84.05(10) . 2_656 ?
O2A Dy1 O2A 84.78(14) . 2_656 ?
O3A Dy1 O4A 73.01(10) 2_656 2_656 ?
O3A Dy1 O4A 143.64(10) . 2_656 ?
O2A Dy1 O4A 141.73(10) . 2_656 ?
O2A Dy1 O4A 112.99(10) 2_656 2_656 ?
O3A Dy1 O4A 143.64(10) 2_656 . ?
O3A Dy1 O4A 73.01(10) . . ?
O2A Dy1 O4A 112.99(10) . . ?
O2A Dy1 O4A 141.73(10) 2_656 . ?
O4A Dy1 O4A 74.52(15) 2_656 . ?
O3A Dy1 O1A 78.03(10) 2_656 . ?
O3A Dy1 O1A 114.10(10) . . ?
O2A Dy1 O1A 71.82(10) . . ?
O2A Dy1 O1A 140.58(10) 2_656 . ?
O4A Dy1 O1A 73.69(11) 2_656 . ?
O4A Dy1 O1A 77.56(11) . . ?
O3A Dy1 O1A 114.10(10) 2_656 2_656 ?
O3A Dy1 O1A 78.03(10) . 2_656 ?
O2A Dy1 O1A 140.58(10) . 2_656 ?
O2A Dy1 O1A 71.82(10) 2_656 2_656 ?
O4A Dy1 O1A 77.56(11) 2_656 2_656 ?
O4A Dy1 O1A 73.69(11) . 2_656 ?
O1A Dy1 O1A 143.67(16) . 2_656 ?
O3A Dy1 Zn1 116.46(7) 2_656 . ?
O3A Dy1 Zn1 35.14(7) . . ?
O2A Dy1 Zn1 33.77(7) . . ?
O2A Dy1 Zn1 88.77(7) 2_656 . ?
O4A Dy1 Zn1 158.19(8) 2_656 . ?
O4A Dy1 Zn1 89.45(8) . . ?
O1A Dy1 Zn1 88.67(7) . . ?
O1A Dy1 Zn1 112.53(8) 2_656 . ?
O3A Dy1 Zn1 35.14(7) 2_656 2_656 ?
O3A Dy1 Zn1 116.46(7) . 2_656 ?
O2A Dy1 Zn1 88.77(7) . 2_656 ?
O2A Dy1 Zn1 33.77(7) 2_656 2_656 ?
O4A Dy1 Zn1 89.45(7) 2_656 2_656 ?
O4A Dy1 Zn1 158.19(8) . 2_656 ?
O1A Dy1 Zn1 112.53(8) . 2_656 ?
O1A Dy1 Zn1 88.67(7) 2_656 2_656 ?
Zn1 Dy1 Zn1 109.482(18) . 2_656 ?
O1A C1A C2A 127.3(4) . . ?
C3A C2A C7A 119.8(4) . . ?
C3A C2A C1A 122.4(4) . . ?
C7A C2A C1A 117.7(4) . . ?
O2A C3A C2A 122.1(4) . . ?
O2A C3A C4A 118.9(4) . . ?
C2A C3A C4A 118.9(4) . . ?
C5A C4A C3A 119.5(4) . . ?
C5A C4A C8A 120.6(4) . . ?
C3A C4A C8A 119.8(4) . . ?
C4A C5A C6A 121.0(4) . . ?
C7A C6A C5A 120.7(4) . . ?
C7A C6A Br1A 120.6(3) . . ?
C5A C6A Br1A 118.6(4) . . ?
C6A C7A C2A 119.9(4) . . ?
N1A C8A C4A 112.1(3) . . ?
N1A C10A C11A 111.2(4) . . ?
N2A C11A C10A 110.6(4) . . ?
N2A C13A C14A 112.3(3) . . ?
C19A C14A C15A 120.1(4) . . ?
C19A C14A C13A 121.9(4) . . ?
C15A C14A C13A 117.9(4) . . ?
O3A C15A C14A 119.0(4) . . ?
O3A C15A C16A 122.4(4) . . ?
C14A C15A C16A 118.7(4) . . ?
C17A C16A C15A 120.0(4) . . ?
C17A C16A C20A 117.6(4) . . ?
C15A C16A C20A 122.4(4) . . ?
C18A C17A C16A 119.5(4) . . ?
C17A C18A C19A 121.2(4) . . ?
C17A C18A Br2 120.2(3) . . ?
C19A C18A Br2 118.6(3) . . ?
C14A C19A C18A 120.5(4) . . ?
O4A C20A C16A 126.4(4) . . ?
C10A N1A C8A 110.5(3) . . ?
C10A N1A C9A 108.5(3) . . ?
C8A N1A C9A 109.9(3) . . ?
C10A N1A Zn1 107.3(2) . . ?
C8A N1A Zn1 108.0(3) . . ?
C9A N1A Zn1 112.6(3) . . ?
C13A N2A C12A 108.5(3) . . ?
C13A N2A C11A 109.0(3) . . ?
C12A N2A C11A 111.3(3) . . ?
C13A N2A Zn1 115.3(3) . . ?
C12A N2A Zn1 109.2(3) . . ?
C11A N2A Zn1 103.5(2) . . ?
C1A O1A Dy1 130.2(3) . . ?
C3A O2A Zn1 117.7(2) . . ?
C3A O2A Dy1 131.2(3) . . ?
Zn1 O2A Dy1 107.21(12) . . ?
C15A O3A Zn1 114.5(2) . . ?
C15A O3A Dy1 132.9(3) . . ?
Zn1 O3A Dy1 107.10(11) . . ?
C20A O4A Dy1 130.6(3) . . ?
F2A P1A F2A 90.7(5) 2_656 . ?
F2A P1A F1A 90.7(2) 2_656 . ?
F2A P1A F1A 89.9(2) . . ?
F2A P1A F1A 89.9(2) 2_656 2_656 ?
F2A P1A F1A 90.7(2) . 2_656 ?
F1A P1A F1A 179.2(3) . 2_656 ?
F2A P1A F3A 178.9(2) 2_656 . ?
F2A P1A F3A 89.7(3) . . ?
F1A P1A F3A 88.3(2) . . ?
F1A P1A F3A 91.1(2) 2_656 . ?
F2A P1A F3A 89.7(3) 2_656 2_656 ?
F2A P1A F3A 178.9(2) . 2_656 ?
F1A P1A F3A 91.1(2) . 2_656 ?
F1A P1A F3A 88.3(2) 2_656 2_656 ?
F3A P1A F3A 90.0(3) . 2_656 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.105
