# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Dy-o
_database_code_depnum_ccdc_archive 'CCDC 1027622'
_audit_update_record             
;
2014-10-04 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H44 Dy2 F18 N4 O14 S6'
_chemical_formula_sum            'C71 H44 Dy2 F18 N4 O14 S6'
_chemical_formula_weight         2036.48

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   14.599(3)
_cell_length_b                   12.854(3)
_cell_length_c                   23.641(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.627(4)
_cell_angle_gamma                90
_cell_volume                     4397.3(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.0519
_cell_measurement_theta_max      27.5204

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             2120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.933
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            34955
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.106
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10005
_reflns_number_gt                5871
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1063P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10005
_refine_ls_number_parameters     552
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2235
_refine_ls_wR_factor_gt          0.1853
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.243 0.009 0.750 507 95 ' '
2 0.738 -0.041 0.250 507 95 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1199(6) 0.5335(7) 0.5713(3) 0.035(2) Uani 1 1 d . . . . .
C2 C -0.1798(6) 0.5687(7) 0.6134(4) 0.033(2) Uani 1 1 d . . . . .
C3 C -0.1706(6) 0.6574(6) 0.6458(3) 0.0249(17) Uani 1 1 d . . . . .
H1 H -0.1255 0.7076 0.6431 0.030 Uiso 1 1 calc R U . . .
C4 C -0.2376(6) 0.6642(6) 0.6840(3) 0.0286(18) Uani 1 1 d . . . . .
C5 C -0.3008(6) 0.5805(7) 0.6787(4) 0.040(2) Uani 1 1 d . . . . .
C6 C -0.3794(6) 0.5611(8) 0.7100(5) 0.050(3) Uani 1 1 d . . . . .
H2 H -0.4108 0.4989 0.6958 0.074 Uiso 1 1 calc R U . . .
H3 H -0.4214 0.6189 0.7048 0.074 Uiso 1 1 calc R U . . .
H4 H -0.3576 0.5530 0.7499 0.074 Uiso 1 1 calc R U . . .
C7 C -0.2441(7) 0.7521(7) 0.7223(4) 0.037(2) Uani 1 1 d . . . . .
C8 C -0.2320(10) 0.8607(7) 0.7011(5) 0.057(3) Uani 1 1 d . . . . .
C9 C -0.2500 0.9301(10) 0.7500 0.033(3) Uani 1 2 d S T P . .
C10 C -0.8659(7) 0.4351(7) 0.5659(3) 0.035(2) Uani 1 1 d . . . . .
C11 C -0.7685(6) 0.4001(7) 0.5733(3) 0.034(2) Uani 1 1 d . . . . .
C12 C -0.7362(7) 0.3019(7) 0.5823(4) 0.043(2) Uani 1 1 d . . . . .
H5 H -0.7733 0.2447 0.5872 0.052 Uiso 1 1 calc R U . . .
C13 C -0.6382(7) 0.2966(7) 0.5834(5) 0.046(3) Uani 1 1 d . . . . .
C14 C -0.5990(7) 0.3941(8) 0.5766(5) 0.052(3) Uani 1 1 d . . . . .
C15 C -0.4996(7) 0.4229(7) 0.5759(5) 0.059(3) Uani 1 1 d . . . . .
H6 H -0.4948 0.4965 0.5701 0.089 Uiso 1 1 calc R U . . .
H7 H -0.4759 0.3865 0.5455 0.089 Uiso 1 1 calc R U . . .
H8 H -0.4644 0.4041 0.6117 0.089 Uiso 1 1 calc R U . . .
C16 C -0.5832(7) 0.2008(7) 0.5944(5) 0.046(3) Uani 1 1 d . . . . .
C17 C -0.5986(8) 0.1311(8) 0.6428(6) 0.060(3) Uani 1 1 d . . . . .
C18 C -0.5412(7) 0.0316(8) 0.6314(6) 0.062(3) Uani 1 1 d . . . . .
C19 C -0.4686(7) 0.0725(8) 0.5995(5) 0.050(3) Uani 1 1 d . . . . .
C20 C -0.5119(8) 0.1661(7) 0.5674(5) 0.052(3) Uani 1 1 d . . . . .
C21 C -0.6304(7) 0.2436(8) 0.4543(5) 0.058(3) Uani 1 1 d . . . . .
H9 H -0.6460 0.2707 0.4164 0.087 Uiso 1 1 calc R U . . .
H10 H -0.6556 0.2880 0.4810 0.087 Uiso 1 1 calc R U . . .
H11 H -0.6556 0.1749 0.4562 0.087 Uiso 1 1 calc R U . . .
C22 C -0.5303(7) 0.2392(7) 0.4684(4) 0.048(3) Uani 1 1 d . . . . .
C23 C -0.4740(8) 0.2058(7) 0.5172(5) 0.050(3) Uani 1 1 d . . . . .
C24 C -0.3765(7) 0.2137(7) 0.5128(5) 0.051(3) Uani 1 1 d . . . . .
H12 H -0.3308 0.1980 0.5429 0.061 Uiso 1 1 calc R U . . .
C25 C -0.3579(8) 0.2455(7) 0.4621(5) 0.048(3) Uani 1 1 d . . . . .
C26 C -0.2677(9) 0.2571(7) 0.4423(5) 0.053(3) Uani 1 1 d . . . . .
C27 C 0.0997(7) 0.1436(6) 0.4600(4) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.0935 0.1844 0.4273 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1622(7) 0.0625(7) 0.4638(4) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.1969 0.0479 0.4345 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1705(6) 0.0054(6) 0.5120(4) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.2119 -0.0499 0.5159 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1202(6) 0.0264(7) 0.5549(4) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.1281 -0.0132 0.5881 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0569(6) 0.1077(6) 0.5487(4) 0.0305(19) Uani 1 1 d . . . . .
C32 C -0.0040(6) 0.1360(7) 0.5920(4) 0.0294(18) Uani 1 1 d . . . . .
C33 C 0.0018(7) 0.0826(7) 0.6437(4) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.0456 0.0306 0.6529 0.053 Uiso 1 1 calc R U . . .
C34 C -0.0596(7) 0.1097(7) 0.6807(4) 0.039(2) Uani 1 1 d . . . . .
H18 H -0.0564 0.0763 0.7158 0.047 Uiso 1 1 calc R U . . .
C35 C -0.1242(7) 0.1834(8) 0.6670(4) 0.040(2) Uani 1 1 d . . . . .
H19 H -0.1669 0.2002 0.6915 0.048 Uiso 1 1 calc R U . . .
C36 C -0.1247(6) 0.2344(8) 0.6142(4) 0.039(2) Uani 1 1 d . . . . .
H20 H -0.1688 0.2856 0.6040 0.047 Uiso 1 1 calc R U . . .
N1 N 0.0466(5) 0.1676(5) 0.5015(3) 0.0343(17) Uani 1 1 d . . . . .
N2 N -0.0644(5) 0.2123(6) 0.5782(3) 0.0318(16) Uani 1 1 d . . . . .
O1 O -0.1221(5) 0.4388(5) 0.5561(2) 0.0413(16) Uani 1 1 d . . . . .
O2 O -0.0675(5) 0.6045(5) 0.5526(2) 0.0374(15) Uani 1 1 d . . . . .
O3 O -0.9289(4) 0.3677(5) 0.5657(2) 0.0358(14) Uani 1 1 d . . . . .
O4 O -0.8784(4) 0.5324(5) 0.5604(2) 0.0363(15) Uani 1 1 d . . . . .
O5 O -0.1973(5) 0.2605(5) 0.4814(3) 0.0429(16) Uani 1 1 d . . . . .
O6 O -0.2593(6) 0.2611(5) 0.3902(3) 0.057(2) Uani 1 1 d . . . . .
O7 O -0.0768(6) 0.2623(6) 0.3972(3) 0.056(2) Uani 1 1 d D . . . .
F1 F -0.4394(5) -0.0001(4) 0.5642(3) 0.069(2) Uani 1 1 d . . . . .
F2 F -0.3893(4) 0.1003(5) 0.6341(3) 0.0598(17) Uani 1 1 d . . . . .
F3 F -0.5966(5) -0.0344(5) 0.5992(3) 0.079(2) Uani 1 1 d . . . . .
F4 F -0.5080(5) -0.0150(5) 0.6825(3) 0.074(2) Uani 1 1 d . . . . .
F5 F -0.6891(4) 0.1050(5) 0.6453(3) 0.073(2) Uani 1 1 d . . . . .
F6 F -0.5667(5) 0.1726(5) 0.6935(3) 0.0638(18) Uani 1 1 d . . . . .
F7A F -0.3286(10) 0.8828(9) 0.6614(4) 0.049(3) Uani 0.5 1 d . . P . .
F7B F -0.2530(12) 0.8793(9) 0.6515(5) 0.045(3) Uani 0.5 1 d . . P . .
F8A F -0.1826(11) 0.8821(8) 0.6668(6) 0.043(3) Uani 0.5 1 d . . P . .
F8B F -0.1212(8) 0.8765(8) 0.7085(6) 0.045(3) Uani 0.5 1 d . . P . .
F9A F -0.2923(8) 1.0204(7) 0.7427(4) 0.042(3) Uani 0.5 1 d . . P . .
F9B F -0.3417(8) 0.9501(9) 0.7295(4) 0.041(3) Uani 0.5 1 d . . P . .
S1 S -0.26970(17) 0.49379(19) 0.62798(10) 0.0431(6) Uani 1 1 d . . . . .
S2 S -0.68222(17) 0.48798(18) 0.56670(11) 0.0452(6) Uani 1 1 d . . . . .
S3 S -0.4588(2) 0.2722(2) 0.41630(12) 0.0547(8) Uani 1 1 d . . . . .
Dy1 Dy -0.05143(3) 0.33351(3) 0.49350(2) 0.03332(16) Uani 1 1 d . . . . .
H21 H -0.134(2) 0.272(8) 0.400(4) 0.050 Uiso 1 1 d D U . . .
H22 H -0.067(6) 0.293(7) 0.367(3) 0.050 Uiso 1 1 d D 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
C1 O1 1.269(10) . ?
C1 O2 1.305(11) . ?
C1 C2 1.481(12) . ?
C2 C3 1.371(11) . ?
C2 S1 1.700(9) . ?
C3 C4 1.420(11) . ?
C4 C5 1.412(12) . ?
C4 C7 1.459(11) . ?
C5 C6 1.467(12) . ?
C5 S1 1.740(9) . ?
C7 C7 1.342(17) 2_456 ?
C7 C8 1.502(12) . ?
C8 F8A 1.186(14) . ?
C8 F7B 1.197(15) . ?
C8 C9 1.510(12) . ?
C8 F7A 1.612(18) . ?
C8 F8B 1.617(17) . ?
C9 F9A 1.316(13) 2_456 ?
C9 F9A 1.316(13) . ?
C9 F9B 1.386(11) 2_456 ?
C9 F9B 1.386(11) . ?
C9 C8 1.510(12) 2_456 ?
C10 O3 1.263(11) . ?
C10 O4 1.269(10) . ?
C10 C11 1.480(12) . ?
C11 C12 1.356(12) . ?
C11 S2 1.713(10) . ?
C12 C13 1.428(14) . ?
C13 C14 1.396(14) . ?
C13 C16 1.474(12) . ?
C14 C15 1.500(14) . ?
C14 S2 1.707(10) . ?
C16 C20 1.366(15) . ?
C16 C17 1.494(17) . ?
C17 F6 1.338(12) . ?
C17 F5 1.371(13) . ?
C17 C18 1.572(14) . ?
C18 F3 1.338(12) . ?
C18 F4 1.378(13) . ?
C18 C19 1.476(16) . ?
C19 F1 1.358(11) . ?
C19 F2 1.374(11) . ?
C19 C20 1.514(13) . ?
C20 C23 1.466(17) . ?
C21 C22 1.456(14) . ?
C22 C23 1.393(13) . ?
C22 S3 1.769(12) . ?
C23 C24 1.445(16) . ?
C24 C25 1.329(15) . ?
C25 C26 1.462(16) . ?
C25 S3 1.743(10) . ?
C26 O6 1.253(13) . ?
C26 O5 1.289(12) . ?
C27 N1 1.364(10) . ?
C27 C28 1.381(12) . ?
C28 C29 1.345(12) . ?
C29 C30 1.356(12) . ?
C30 C31 1.390(11) . ?
C31 N1 1.348(10) . ?
C31 C32 1.487(12) . ?
C32 N2 1.331(11) . ?
C32 C33 1.394(12) . ?
C33 C34 1.378(13) . ?
C34 C35 1.346(13) . ?
C35 C36 1.410(13) . ?
C36 N2 1.333(11) . ?
N1 Dy1 2.561(7) . ?
N2 Dy1 2.564(7) . ?
O1 Dy1 2.343(6) . ?
O2 Dy1 2.311(7) 3_566 ?
O3 Dy1 2.345(6) 1_455 ?
O4 Dy1 2.301(6) 3_466 ?
O5 Dy1 2.310(7) . ?
O7 Dy1 2.435(7) . ?
F7A F7B 1.161(17) . ?
F7B F8A 1.043(17) . ?
F8A F8B 1.243(18) . ?
F9A F9B 1.171(14) . ?
F9A F9A 1.24(2) 2_456 ?
Dy1 O4 2.301(6) 3_466 ?
Dy1 O2 2.311(7) 3_566 ?
Dy1 O3 2.345(6) 1_655 ?

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 C1 O2 124.7(8) . . ?
O1 C1 C2 119.2(9) . . ?
O2 C1 C2 116.1(8) . . ?
C3 C2 C1 127.4(8) . . ?
C3 C2 S1 112.3(6) . . ?
C1 C2 S1 120.3(7) . . ?
C2 C3 C4 112.4(8) . . ?
C5 C4 C3 113.2(7) . . ?
C5 C4 C7 123.4(8) . . ?
C3 C4 C7 123.3(8) . . ?
C4 C5 C6 129.0(8) . . ?
C4 C5 S1 108.8(7) . . ?
C6 C5 S1 122.2(7) . . ?
C7 C7 C4 129.2(5) 2_456 . ?
C7 C7 C8 111.2(5) 2_456 . ?
C4 C7 C8 119.5(8) . . ?
F8A C8 F7B 51.9(10) . . ?
F8A C8 C7 123.6(10) . . ?
F7B C8 C7 119.2(11) . . ?
F8A C8 C9 124.7(10) . . ?
F7B C8 C9 125.8(11) . . ?
C7 C8 C9 104.6(8) . . ?
F8A C8 F7A 97.3(13) . . ?
F7B C8 F7A 45.9(10) . . ?
C7 C8 F7A 103.1(10) . . ?
C9 C8 F7A 96.5(8) . . ?
F8A C8 F8B 49.8(10) . . ?
F7B C8 F8B 101.7(12) . . ?
C7 C8 F8B 103.9(9) . . ?
C9 C8 F8B 96.7(8) . . ?
F7A C8 F8B 145.7(10) . . ?
F9A C9 F9A 56.2(11) 2_456 . ?
F9A C9 F9B 51.3(6) 2_456 2_456 ?
F9A C9 F9B 107.3(11) . 2_456 ?
F9A C9 F9B 107.3(11) 2_456 . ?
F9A C9 F9B 51.3(6) . . ?
F9B C9 F9B 158.6(14) 2_456 . ?
F9A C9 C8 119.7(6) 2_456 . ?
F9A C9 C8 123.1(6) . . ?
F9B C9 C8 96.9(7) 2_456 . ?
F9B C9 C8 95.7(7) . . ?
F9A C9 C8 123.1(6) 2_456 2_456 ?
F9A C9 C8 119.7(6) . 2_456 ?
F9B C9 C8 95.7(7) 2_456 2_456 ?
F9B C9 C8 96.9(7) . 2_456 ?
C8 C9 C8 107.6(11) . 2_456 ?
O3 C10 O4 125.5(9) . . ?
O3 C10 C11 118.7(8) . . ?
O4 C10 C11 115.8(9) . . ?
C12 C11 C10 127.6(9) . . ?
C12 C11 S2 112.6(7) . . ?
C10 C11 S2 119.7(7) . . ?
C11 C12 C13 111.9(9) . . ?
C14 C13 C12 112.4(8) . . ?
C14 C13 C16 123.2(9) . . ?
C12 C13 C16 124.3(9) . . ?
C13 C14 C15 129.4(9) . . ?
C13 C14 S2 110.8(8) . . ?
C15 C14 S2 119.7(7) . . ?
C20 C16 C13 128.5(11) . . ?
C20 C16 C17 111.3(9) . . ?
C13 C16 C17 120.1(10) . . ?
F6 C17 F5 106.4(11) . . ?
F6 C17 C16 112.2(9) . . ?
F5 C17 C16 115.0(9) . . ?
F6 C17 C18 110.4(8) . . ?
F5 C17 C18 110.3(9) . . ?
C16 C17 C18 102.5(10) . . ?
F3 C18 F4 109.7(9) . . ?
F3 C18 C19 110.9(11) . . ?
F4 C18 C19 114.2(8) . . ?
F3 C18 C17 108.6(8) . . ?
F4 C18 C17 109.6(10) . . ?
C19 C18 C17 103.5(9) . . ?
F1 C19 F2 103.7(8) . . ?
F1 C19 C18 112.0(9) . . ?
F2 C19 C18 113.2(9) . . ?
F1 C19 C20 112.5(9) . . ?
F2 C19 C20 110.7(8) . . ?
C18 C19 C20 104.9(9) . . ?
C16 C20 C23 131.1(9) . . ?
C16 C20 C19 108.6(11) . . ?
C23 C20 C19 120.3(10) . . ?
C23 C22 C21 131.7(12) . . ?
C23 C22 S3 108.2(9) . . ?
C21 C22 S3 119.9(8) . . ?
C22 C23 C24 113.4(11) . . ?
C22 C23 C20 122.3(11) . . ?
C24 C23 C20 124.3(9) . . ?
C25 C24 C23 114.1(10) . . ?
C24 C25 C26 128.4(10) . . ?
C24 C25 S3 111.3(9) . . ?
C26 C25 S3 120.2(9) . . ?
O6 C26 O5 122.0(12) . . ?
O6 C26 C25 121.9(10) . . ?
O5 C26 C25 116.1(10) . . ?
N1 C27 C28 123.9(8) . . ?
C29 C28 C27 116.8(8) . . ?
C28 C29 C30 121.9(8) . . ?
C29 C30 C31 119.2(8) . . ?
N1 C31 C30 121.1(8) . . ?
N1 C31 C32 114.8(7) . . ?
C30 C31 C32 124.1(8) . . ?
N2 C32 C33 122.6(8) . . ?
N2 C32 C31 116.6(7) . . ?
C33 C32 C31 120.7(8) . . ?
C34 C33 C32 117.6(9) . . ?
C35 C34 C33 121.3(8) . . ?
C34 C35 C36 117.4(9) . . ?
N2 C36 C35 122.7(9) . . ?
C31 N1 C27 117.0(8) . . ?
C31 N1 Dy1 122.5(5) . . ?
C27 N1 Dy1 120.1(5) . . ?
C32 N2 C36 118.2(7) . . ?
C32 N2 Dy1 121.6(5) . . ?
C36 N2 Dy1 119.5(6) . . ?
C1 O1 Dy1 137.4(6) . . ?
C1 O2 Dy1 155.7(5) . 3_566 ?
C10 O3 Dy1 128.1(5) . 1_455 ?
C10 O4 Dy1 147.5(6) . 3_466 ?
C26 O5 Dy1 137.5(7) . . ?
F7B F7A C8 47.8(7) . . ?
F8A F7B F7A 147.9(14) . . ?
F8A F7B C8 63.5(11) . . ?
F7A F7B C8 86.2(12) . . ?
F7B F8A C8 64.6(11) . . ?
F7B F8A F8B 147.9(13) . . ?
C8 F8A F8B 83.5(11) . . ?
F8A F8B C8 46.8(7) . . ?
F9B F9A F9A 129.1(8) . 2_456 ?
F9B F9A C9 67.5(7) . . ?
F9A F9A C9 61.9(6) 2_456 . ?
F9A F9B C9 61.2(9) . . ?
C2 S1 C5 93.2(4) . . ?
C14 S2 C11 92.3(5) . . ?
C25 S3 C22 92.8(5) . . ?
O4 Dy1 O5 84.3(2) 3_466 . ?
O4 Dy1 O2 77.7(2) 3_466 3_566 ?
O5 Dy1 O2 145.0(2) . 3_566 ?
O4 Dy1 O1 73.5(2) 3_466 . ?
O5 Dy1 O1 80.6(2) . . ?
O2 Dy1 O1 121.4(2) 3_566 . ?
O4 Dy1 O3 120.2(2) 3_466 1_655 ?
O5 Dy1 O3 140.2(2) . 1_655 ?
O2 Dy1 O3 74.4(2) 3_566 1_655 ?
O1 Dy1 O3 77.8(2) . 1_655 ?
O4 Dy1 O7 76.3(2) 3_466 . ?
O5 Dy1 O7 73.0(3) . . ?
O2 Dy1 O7 73.7(3) 3_566 . ?
O1 Dy1 O7 141.5(2) . . ?
O3 Dy1 O7 139.2(3) 1_655 . ?
O4 Dy1 N1 150.2(2) 3_466 . ?
O5 Dy1 N1 99.6(2) . . ?
O2 Dy1 N1 82.8(2) 3_566 . ?
O1 Dy1 N1 136.3(2) . . ?
O3 Dy1 N1 74.8(2) 1_655 . ?
O7 Dy1 N1 76.7(2) . . ?
O4 Dy1 N2 144.5(2) 3_466 . ?
O5 Dy1 N2 71.8(2) . . ?
O2 Dy1 N2 135.7(2) 3_566 . ?
O1 Dy1 N2 76.9(2) . . ?
O3 Dy1 N2 71.0(2) 1_655 . ?
O7 Dy1 N2 118.9(3) . . ?
N1 Dy1 N2 62.3(2) . . ?

_refine_diff_density_max         2.696
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.180

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
_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_Ho-o
_database_code_depnum_ccdc_archive 'CCDC 1027623'
_audit_update_record             
;
2014-10-04 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H44 F18 Ho2 N4 O14 S6'
_chemical_formula_sum            'C71 H44 F18 Ho2 N4 O14 S6'
_chemical_formula_weight         2041.33

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   27.054(8)
_cell_length_b                   12.490(3)
_cell_length_c                   29.279(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.387(4)
_cell_angle_gamma                90
_cell_volume                     8938(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    93.1500
_cell_measurement_reflns_used    30410
_cell_measurement_theta_min      3.0491
_cell_measurement_theta_max      27.5554

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             4008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7240
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93.1500
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            20773
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.0491
_diffrn_reflns_theta_max         27.5554
_diffrn_reflns_theta_full        27.5554
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             19887
_reflns_number_gt                14887
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+35.1609P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19887
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.144 0.750 577 108 ' '
2 0.250 0.923 0.250 536 97 ' '
3 0.750 0.856 0.250 577 106 ' '
4 0.750 0.076 0.750 536 98 ' '
_platon_squeeze_details          
;
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4029(2) 1.0139(5) 0.1468(2) 0.0169(12) Uani 1 1 d . . . . .
C2 C 0.3638(2) 1.0384(5) 0.0941(2) 0.0182(12) Uani 1 1 d . . . . .
C3 C 0.3364(2) 1.1311(5) 0.0754(2) 0.0194(13) Uani 1 1 d . . . . .
H1 H 0.3412 1.1922 0.0951 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2992(3) 1.1267(5) 0.0227(2) 0.0172(12) Uani 1 1 d . . . . .
C5 C 0.3007(3) 1.0282(6) 0.0015(2) 0.0221(13) Uani 1 1 d . . . . .
C6 C 0.2698(3) 0.9912(7) -0.0517(3) 0.0366(18) Uani 1 1 d . . . . .
H2 H 0.2798 0.9187 -0.0546 0.055 Uiso 1 1 calc R U . . .
H3 H 0.2784 1.0364 -0.0738 0.055 Uiso 1 1 calc R U . . .
H4 H 0.2313 0.9948 -0.0608 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2656(3) 1.2191(6) -0.0020(2) 0.0238(14) Uani 1 1 d . . . . .
C8 C 0.2911(3) 1.3283(7) 0.0109(3) 0.0343(18) Uani 1 1 d . . . . .
C9 C 0.2508(3) 1.4024(7) -0.0309(3) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.1968(3) 1.3413(6) -0.0496(3) 0.0328(18) Uani 1 1 d . . . . .
C11 C 0.2127(3) 1.2263(5) -0.0357(2) 0.0221(14) Uani 1 1 d . . . . .
C12 C 0.1915(3) 1.0446(7) 0.0294(2) 0.0328(18) Uani 1 1 d . . . . .
H5 H 0.1766 0.9833 0.0388 0.049 Uiso 1 1 calc R U . . .
H6 H 0.1877 1.1066 0.0470 0.049 Uiso 1 1 calc R U . . .
H7 H 0.2296 1.0326 0.0381 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1611(3) 1.0628(5) -0.0272(2) 0.0207(13) Uani 1 1 d . . . . .
C14 C 0.1703(2) 1.1434(5) -0.0557(2) 0.0173(12) Uani 1 1 d . . . . .
C15 C 0.1315(2) 1.1396(5) -0.1077(2) 0.0166(12) Uani 1 1 d . . . . .
H8 H 0.1310 1.1879 -0.1320 0.020 Uiso 1 1 calc R U . . .
C16 C 0.0955(3) 1.0577(5) -0.1175(2) 0.0173(12) Uani 1 1 d . . . . .
C17 C 0.0502(2) 1.0289(5) -0.1676(2) 0.0162(12) Uani 1 1 d . . . . .
C18 C 0.4655(2) 0.9441(5) -0.1992(2) 0.0179(13) Uani 1 1 d . . . . .
C19 C 0.4513(3) 0.9126(6) -0.1572(2) 0.0219(14) Uani 1 1 d . . . . .
C20 C 0.4269(3) 0.8214(5) -0.1513(2) 0.0219(13) Uani 1 1 d . . . . .
H9 H 0.4174 0.7642 -0.1738 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4177(3) 0.8234(6) -0.1068(2) 0.0231(14) Uani 1 1 d . . . . .
C22 C 0.4350(3) 0.9182(6) -0.0803(3) 0.0296(16) Uani 1 1 d . . . . .
C23 C 0.4298(4) 0.9531(7) -0.0328(3) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.4456 1.0230 -0.0229 0.063 Uiso 1 1 calc R U . . .
H11 H 0.4488 0.9031 -0.0061 0.063 Uiso 1 1 calc R U . . .
H12 H 0.3919 0.9553 -0.0394 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3883(3) 0.7403(6) -0.0932(2) 0.0249(15) Uani 1 1 d . . . . .
C25 C 0.3314(3) 0.7083(8) -0.1311(3) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.3141(4) 0.6233(8) -0.1038(3) 0.045(2) Uani 1 1 d . . . . .
C27 C 0.3546(3) 0.6278(7) -0.0486(3) 0.0361(19) Uani 1 1 d . . . . .
C28 C 0.4012(3) 0.6938(6) -0.0480(2) 0.0245(14) Uani 1 1 d . . . . .
C29 C 0.5153(4) 0.6486(9) -0.0461(3) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.5541 0.6395 -0.0346 0.081 Uiso 1 1 calc R U . . .
H14 H 0.5028 0.7058 -0.0703 0.081 Uiso 1 1 calc R U . . .
H15 H 0.4969 0.5835 -0.0616 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5033(3) 0.6748(7) -0.0025(3) 0.0338(18) Uani 1 1 d . . . . .
C31 C 0.4535(3) 0.6953(6) -0.0027(3) 0.0278(15) Uani 1 1 d . . . . .
C32 C 0.4569(3) 0.7140(5) 0.0468(2) 0.0217(13) Uani 1 1 d . . . . .
H16 H 0.4268 0.7286 0.0534 0.026 Uiso 1 1 calc R U . . .
C33 C 0.5088(3) 0.7079(5) 0.0827(2) 0.0224(14) Uani 1 1 d . . . . .
C34 C 0.5282(3) 0.7211(6) 0.1387(3) 0.0252(14) Uani 1 1 d . . . . .
C35 C 0.5788(2) 1.0778(6) 0.7164(2) 0.0192(13) Uani 1 1 d . . . . .
C36 C 0.5793(3) 1.1091(5) 0.6677(2) 0.0192(13) Uani 1 1 d . . . . .
C37 C 0.5865(2) 1.2076(5) 0.6513(2) 0.0170(12) Uani 1 1 d . . . . .
H17 H 0.5934 1.2694 0.6708 0.020 Uiso 1 1 calc R U . . .
C38 C 0.5822(2) 1.2053(5) 0.6009(2) 0.0172(12) Uani 1 1 d . . . . .
C39 C 0.5717(3) 1.1024(5) 0.5804(2) 0.0201(13) Uani 1 1 d . . . . .
C40 C 0.5662(3) 1.0673(6) 0.5291(3) 0.0279(16) Uani 1 1 d . . . . .
H18 H 0.5590 0.9917 0.5251 0.042 Uiso 1 1 calc R U . . .
H19 H 0.5995 1.0826 0.5262 0.042 Uiso 1 1 calc R U . . .
H20 H 0.5364 1.1052 0.5032 0.042 Uiso 1 1 calc R U . . .
C41 C 0.5915(3) 1.2962(5) 0.5751(2) 0.0182(12) Uani 1 1 d . . . . .
C42 C 0.6364(3) 1.3743(7) 0.6024(3) 0.0356(18) Uani 1 1 d . . . . .
C43 C 0.6462(4) 1.4347(7) 0.5628(3) 0.044(2) Uani 1 1 d . . . . .
C44 C 0.5934(3) 1.4172(5) 0.5133(3) 0.0249(14) Uani 1 1 d . . . . .
C45 C 0.5643(3) 1.3268(5) 0.5257(2) 0.0197(13) Uani 1 1 d . . . . .
C46 C 0.4583(3) 1.2654(6) 0.5398(2) 0.0226(14) Uani 1 1 d . . . . .
H21 H 0.4213 1.2459 0.5321 0.034 Uiso 1 1 calc R U . . .
H22 H 0.4658 1.3355 0.5546 0.034 Uiso 1 1 calc R U . . .
H23 H 0.4829 1.2146 0.5631 0.034 Uiso 1 1 calc R U . . .
C47 C 0.4661(3) 1.2657(5) 0.4924(2) 0.0186(12) Uani 1 1 d . . . . .
C48 C 0.5128(3) 1.2888(5) 0.4857(2) 0.0175(12) Uani 1 1 d . . . . .
C49 C 0.5029(3) 1.2809(5) 0.4338(2) 0.0173(12) Uani 1 1 d . . . . .
H24 H 0.5299 1.2930 0.4227 0.021 Uiso 1 1 calc R U . . .
C50 C 0.4508(3) 1.2543(5) 0.4021(2) 0.0197(13) Uani 1 1 d . . . . .
C51 C 0.4269(3) 1.2445(5) 0.3458(2) 0.0217(13) Uani 1 1 d . . . . .
C52 C 0.5297(3) 0.6443(6) 0.3197(2) 0.0245(14) Uani 1 1 d . . . . .
H25 H 0.5601 0.6883 0.3278 0.029 Uiso 1 1 calc R U . . .
C53 C 0.5312(3) 0.5699(6) 0.3555(2) 0.0255(14) Uani 1 1 d . . . . .
H26 H 0.5608 0.5651 0.3870 0.031 Uiso 1 1 calc R U . . .
C54 C 0.4864(3) 0.5037(6) 0.3419(2) 0.0308(16) Uani 1 1 d . . . . .
H27 H 0.4856 0.4531 0.3649 0.037 Uiso 1 1 calc R U . . .
C55 C 0.4431(3) 0.5108(5) 0.2955(2) 0.0253(15) Uani 1 1 d . . . . .
H28 H 0.4136 0.4643 0.2863 0.030 Uiso 1 1 calc R U . . .
C56 C 0.4445(3) 0.5904(5) 0.2619(2) 0.0200(13) Uani 1 1 d . . . . .
C57 C 0.3993(3) 0.6041(5) 0.2102(2) 0.0205(13) Uani 1 1 d . . . . .
C58 C 0.3545(3) 0.5359(6) 0.1913(3) 0.0318(16) Uani 1 1 d . . . . .
H29 H 0.3509 0.4807 0.2109 0.038 Uiso 1 1 calc R U . . .
C59 C 0.3156(3) 0.5521(6) 0.1428(3) 0.0313(16) Uani 1 1 d . . . . .
H30 H 0.2845 0.5094 0.1299 0.038 Uiso 1 1 calc R U . . .
C60 C 0.3223(3) 0.6314(6) 0.1130(3) 0.0288(15) Uani 1 1 d . . . . .
H31 H 0.2967 0.6418 0.0798 0.035 Uiso 1 1 calc R U . . .
C61 C 0.3682(3) 0.6942(5) 0.1344(2) 0.0217(13) Uani 1 1 d . . . . .
H32 H 0.3733 0.7475 0.1146 0.026 Uiso 1 1 calc R U . . .
C62 C 0.4249(3) 1.3431(5) 0.1642(3) 0.0259(15) Uani 1 1 d . . . . .
H33 H 0.3939 1.3007 0.1553 0.031 Uiso 1 1 calc R U . . .
C63 C 0.4257(3) 1.4203(6) 0.1304(2) 0.0257(14) Uani 1 1 d . . . . .
H34 H 0.3956 1.4288 0.0993 0.031 Uiso 1 1 calc R U . . .
C64 C 0.4704(3) 1.4829(6) 0.1427(3) 0.0286(16) Uani 1 1 d . . . . .
H35 H 0.4719 1.5343 0.1203 0.034 Uiso 1 1 calc R U . . .
C65 C 0.5140(3) 1.4685(5) 0.1895(2) 0.0220(14) Uani 1 1 d . . . . .
H36 H 0.5447 1.5120 0.1991 0.026 Uiso 1 1 calc R U . . .
C66 C 0.5123(3) 1.3899(6) 0.2222(2) 0.0222(13) Uani 1 1 d . . . . .
C67 C 0.5566(3) 1.3727(5) 0.2738(2) 0.0197(13) Uani 1 1 d . . . . .
C68 C 0.6026(3) 1.4371(6) 0.2930(3) 0.0253(14) Uani 1 1 d . . . . .
H37 H 0.6074 1.4907 0.2732 0.030 Uiso 1 1 calc R U . . .
C69 C 0.6415(3) 1.4205(6) 0.3420(3) 0.0286(15) Uani 1 1 d . . . . .
H38 H 0.6729 1.4625 0.3557 0.034 Uiso 1 1 calc R U . . .
C70 C 0.6328(3) 1.3401(6) 0.3703(3) 0.0285(15) Uani 1 1 d . . . . .
H39 H 0.6578 1.3274 0.4035 0.034 Uiso 1 1 calc R U . . .
C71 C 0.5863(3) 1.2801(6) 0.3480(2) 0.0246(14) Uani 1 1 d . . . . .
H40 H 0.5805 1.2265 0.3672 0.030 Uiso 1 1 calc R U . . .
N1 N 0.4879(2) 0.6568(4) 0.2747(2) 0.0210(11) Uani 1 1 d . . . . .
N2 N 0.4065(2) 0.6830(4) 0.18225(19) 0.0174(10) Uani 1 1 d . . . . .
N3 N 0.4675(2) 1.3273(4) 0.2096(2) 0.0199(11) Uani 1 1 d . . . . .
N4 N 0.5488(2) 1.2928(4) 0.30067(19) 0.0194(11) Uani 1 1 d . . . . .
O1 O 0.41611(18) 0.9153(4) 0.15661(16) 0.0191(9) Uani 1 1 d . . . . .
O2 O 0.41925(18) 1.0902(4) 0.17729(16) 0.0205(9) Uani 1 1 d . . . . .
O3 O 0.03241(18) 1.1038(4) -0.19929(15) 0.0191(9) Uani 1 1 d . . . . .
O4 O 0.03392(17) 0.9332(4) -0.17374(15) 0.0182(9) Uani 1 1 d . . . . .
O5 O 0.47452(18) 1.0402(4) -0.20215(16) 0.0200(9) Uani 1 1 d . . . . .
O6 O 0.46795(19) 0.8693(4) -0.22768(16) 0.0235(10) Uani 1 1 d . . . . .
O7 O 0.49207(18) 0.7429(4) 0.15332(16) 0.0214(10) Uani 1 1 d . . . . .
O8 O 0.5781(2) 0.7061(5) 0.16671(19) 0.0347(12) Uani 1 1 d . . . . .
O9 O 0.58070(18) 1.1523(4) 0.74638(16) 0.0212(10) Uani 1 1 d . . . . .
O10 O 0.57605(18) 0.9799(4) 0.72433(16) 0.0198(9) Uani 1 1 d . . . . .
O11 O 0.46210(18) 1.2407(4) 0.32763(16) 0.0215(9) Uani 1 1 d . . . . .
O12 O 0.37677(19) 1.2417(5) 0.32158(18) 0.0313(12) Uani 1 1 d . . . . .
O13 O 0.3774(2) 1.2272(4) 0.22924(18) 0.0287(11) Uani 1 1 d D . . . .
O14 O 0.5770(2) 0.7601(5) 0.25380(19) 0.0327(12) Uani 1 1 d D . . . .
F1 F 0.34158(17) 1.3340(4) 0.01276(17) 0.0387(11) Uani 1 1 d . . . . .
F2 F 0.29488(18) 1.3628(3) 0.05637(16) 0.0361(10) Uani 1 1 d . . . . .
F3 F 0.2659(2) 1.4114(5) -0.0688(2) 0.069(2) Uani 1 1 d . . . . .
F4 F 0.2479(2) 1.5015(4) -0.0145(2) 0.075(2) Uani 1 1 d . . . . .
F5 F 0.1666(2) 1.3566(4) -0.10016(18) 0.0516(15) Uani 1 1 d . . . . .
F6 F 0.1663(2) 1.3783(4) -0.0265(2) 0.0545(15) Uani 1 1 d . . . . .
F7 F 0.2969(2) 0.7940(6) -0.1392(3) 0.095(3) Uani 1 1 d . . . . .
F8 F 0.3283(3) 0.6806(7) -0.17428(19) 0.098(3) Uani 1 1 d . . . . .
F9 F 0.2638(2) 0.6256(8) -0.1123(3) 0.116(4) Uani 1 1 d . . . . .
F10 F 0.3231(4) 0.5265(6) -0.1213(2) 0.094(3) Uani 1 1 d . . . . .
F11 F 0.3301(2) 0.6801(6) -0.0224(2) 0.072(2) Uani 1 1 d . . . . .
F12 F 0.3690(2) 0.5370(5) -0.0251(3) 0.075(2) Uani 1 1 d . . . . .
F13 F 0.6205(3) 1.4498(6) 0.6280(2) 0.080(2) Uani 1 1 d . . . . .
F14 F 0.6807(2) 1.3338(6) 0.6381(3) 0.098(3) Uani 1 1 d . . . . .
F15 F 0.6664(3) 1.5285(5) 0.57193(19) 0.0652(18) Uani 1 1 d . . . . .
F16 F 0.6876(2) 1.3757(5) 0.5560(2) 0.0626(16) Uani 1 1 d . . . . .
F17 F 0.5639(2) 1.5072(4) 0.5008(2) 0.0637(18) Uani 1 1 d . . . . .
F18 F 0.6075(2) 1.3968(5) 0.4757(2) 0.0621(17) Uani 1 1 d . . . . .
S1 S 0.34611(7) 0.94325(14) 0.04650(6) 0.0248(4) Uani 1 1 d . . . . .
S2 S 0.10722(7) 0.98437(14) -0.06389(6) 0.0222(3) Uani 1 1 d . . . . .
S3 S 0.46244(9) 1.00259(15) -0.10928(7) 0.0323(4) Uani 1 1 d . . . . .
S4 S 0.55407(8) 0.6770(2) 0.05793(7) 0.0400(5) Uani 1 1 d . . . . .
S5 S 0.56770(7) 1.01206(13) 0.62251(6) 0.0209(3) Uani 1 1 d . . . . .
S6 S 0.41179(7) 1.23933(14) 0.43512(6) 0.0227(3) Uani 1 1 d . . . . .
Ho1 Ho 0.48365(2) 0.82008(2) 0.22139(2) 0.01461(8) Uani 1 1 d . . . . .
Ho2 Ho 0.46839(2) 1.16135(2) 0.25913(2) 0.01569(8) Uani 1 1 d . . . . .
H131 H 0.355(3) 1.272(6) 0.210(2) 0.050 Uiso 1 1 d D U . . .
H132 H 0.372(3) 1.216(7) 0.2555(19) 0.050 Uiso 1 1 d D U . . .
H141 H 0.581(4) 0.8268(17) 0.259(3) 0.050 Uiso 1 1 d D U . . .
H142 H 0.582(4) 0.736(6) 0.229(2) 0.050 Uiso 1 1 d D 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
C1 O2 1.249(7) . ?
C1 O1 1.280(8) . ?
C1 C2 1.482(8) . ?
C2 C3 1.358(9) . ?
C2 S1 1.735(6) . ?
C3 C4 1.438(8) . ?
C4 C5 1.386(9) . ?
C4 C7 1.455(9) . ?
C5 C6 1.490(9) . ?
C5 S1 1.727(7) . ?
C7 C11 1.349(9) . ?
C7 C8 1.501(10) . ?
C8 F1 1.346(9) . ?
C8 F2 1.360(9) . ?
C8 C9 1.548(10) . ?
C9 F4 1.340(11) . ?
C9 F3 1.342(12) . ?
C9 C10 1.528(10) . ?
C10 F6 1.350(10) . ?
C10 F5 1.364(8) . ?
C10 C11 1.505(10) . ?
C11 C14 1.469(9) . ?
C12 C13 1.517(9) . ?
C13 C14 1.398(8) . ?
C13 S2 1.701(7) . ?
C14 C15 1.431(8) . ?
C15 C16 1.355(9) . ?
C16 C17 1.497(8) . ?
C16 S2 1.725(6) . ?
C17 O3 1.259(8) . ?
C17 O4 1.259(8) . ?
C18 O5 1.235(8) . ?
C18 O6 1.272(8) . ?
C18 C19 1.490(8) . ?
C19 C20 1.363(9) . ?
C19 S3 1.721(6) . ?
C20 C21 1.429(8) . ?
C21 C22 1.383(10) . ?
C21 C24 1.462(9) . ?
C22 C23 1.522(9) . ?
C22 S3 1.708(7) . ?
C24 C28 1.346(9) . ?
C24 C25 1.516(10) . ?
C25 F8 1.278(11) . ?
C25 F7 1.373(12) . ?
C25 C26 1.519(11) . ?
C26 F9 1.275(10) . ?
C26 F10 1.375(12) . ?
C26 C27 1.517(11) . ?
C27 F12 1.297(9) . ?
C27 F11 1.376(10) . ?
C27 C28 1.499(9) . ?
C28 C31 1.468(10) . ?
C29 C30 1.481(10) . ?
C30 C31 1.372(10) . ?
C30 S4 1.713(7) . ?
C31 C32 1.430(8) . ?
C32 C33 1.350(9) . ?
C33 C34 1.501(9) . ?
C33 S4 1.712(6) . ?
C34 O7 1.254(8) . ?
C34 O8 1.259(8) . ?
C35 O10 1.253(8) . ?
C35 O9 1.264(8) . ?
C35 C36 1.483(8) . ?
C36 C37 1.365(9) . ?
C36 S5 1.722(6) . ?
C37 C38 1.431(7) . ?
C38 C39 1.395(9) . ?
C38 C41 1.445(8) . ?
C39 C40 1.511(9) . ?
C39 S5 1.708(6) . ?
C41 C45 1.365(8) . ?
C41 C42 1.495(10) . ?
C42 F14 1.308(10) . ?
C42 F13 1.383(10) . ?
C42 C43 1.497(10) . ?
C43 F15 1.272(10) . ?
C43 F16 1.425(11) . ?
C43 C44 1.555(11) . ?
C44 F18 1.334(8) . ?
C44 F17 1.336(8) . ?
C44 C45 1.508(9) . ?
C45 C48 1.464(9) . ?
C46 C47 1.491(8) . ?
C47 C48 1.387(8) . ?
C47 S6 1.722(6) . ?
C48 C49 1.429(8) . ?
C49 C50 1.355(9) . ?
C50 C51 1.494(9) . ?
C50 S6 1.720(6) . ?
C51 O12 1.233(8) . ?
C51 O11 1.276(7) . ?
C52 N1 1.328(8) . ?
C52 C53 1.388(9) . ?
C53 C54 1.377(10) . ?
C54 C55 1.364(10) . ?
C55 C56 1.411(8) . ?
C56 N1 1.353(8) . ?
C56 C57 1.492(8) . ?
C57 N2 1.345(8) . ?
C57 C58 1.389(9) . ?
C58 C59 1.371(10) . ?
C59 C60 1.382(10) . ?
C60 C61 1.373(9) . ?
C61 N2 1.346(8) . ?
C62 N3 1.348(8) . ?
C62 C63 1.390(9) . ?
C63 C64 1.353(10) . ?
C64 C65 1.384(10) . ?
C65 C66 1.386(9) . ?
C66 N3 1.352(8) . ?
C66 C67 1.488(9) . ?
C67 N4 1.343(8) . ?
C67 C68 1.382(9) . ?
C68 C69 1.385(10) . ?
C69 C70 1.385(10) . ?
C70 C71 1.366(10) . ?
C71 N4 1.329(8) . ?
N1 Ho1 2.540(5) . ?
N2 Ho1 2.560(5) . ?
N3 Ho2 2.524(5) . ?
N4 Ho2 2.578(5) . ?
O1 Ho1 2.319(4) . ?
O2 Ho2 2.360(4) . ?
O3 Ho1 2.326(4) 4_575 ?
O4 Ho2 2.327(4) 4_575 ?
O5 Ho1 2.279(4) 3_675 ?
O6 Ho2 2.307(4) 3_675 ?
O7 Ho1 2.311(4) . ?
O9 Ho1 2.334(4) 3_676 ?
O10 Ho2 2.300(4) 3_676 ?
O11 Ho2 2.308(4) . ?
O13 Ho2 2.378(5) . ?
O14 Ho1 2.404(5) . ?
Ho1 O5 2.279(4) 3_675 ?
Ho1 O3 2.326(4) 4_676 ?
Ho1 O9 2.334(4) 3_676 ?
Ho2 O10 2.300(4) 3_676 ?
Ho2 O6 2.307(4) 3_675 ?
Ho2 O4 2.327(4) 4_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 126.4(6) . . ?
O2 C1 C2 117.6(6) . . ?
O1 C1 C2 116.0(5) . . ?
C3 C2 C1 128.1(6) . . ?
C3 C2 S1 110.3(5) . . ?
C1 C2 S1 121.6(5) . . ?
C2 C3 C4 114.1(6) . . ?
C5 C4 C3 111.9(6) . . ?
C5 C4 C7 127.9(6) . . ?
C3 C4 C7 120.2(6) . . ?
C4 C5 C6 129.2(6) . . ?
C4 C5 S1 110.6(5) . . ?
C6 C5 S1 120.2(5) . . ?
C11 C7 C4 131.0(6) . . ?
C11 C7 C8 110.6(6) . . ?
C4 C7 C8 118.4(6) . . ?
F1 C8 F2 107.1(6) . . ?
F1 C8 C7 114.0(7) . . ?
F2 C8 C7 111.6(6) . . ?
F1 C8 C9 111.0(7) . . ?
F2 C8 C9 108.4(7) . . ?
C7 C8 C9 104.7(6) . . ?
F4 C9 F3 107.6(7) . . ?
F4 C9 C10 113.3(8) . . ?
F3 C9 C10 109.2(7) . . ?
F4 C9 C8 113.5(7) . . ?
F3 C9 C8 110.1(8) . . ?
C10 C9 C8 103.0(6) . . ?
F6 C10 F5 106.5(6) . . ?
F6 C10 C11 111.0(6) . . ?
F5 C10 C11 113.3(6) . . ?
F6 C10 C9 110.1(7) . . ?
F5 C10 C9 110.8(6) . . ?
C11 C10 C9 105.1(6) . . ?
C7 C11 C14 130.4(6) . . ?
C7 C11 C10 110.6(6) . . ?
C14 C11 C10 118.7(6) . . ?
C14 C13 C12 127.4(6) . . ?
C14 C13 S2 111.1(5) . . ?
C12 C13 S2 121.4(5) . . ?
C13 C14 C15 112.0(5) . . ?
C13 C14 C11 125.3(5) . . ?
C15 C14 C11 122.6(5) . . ?
C16 C15 C14 112.6(5) . . ?
C15 C16 C17 127.0(5) . . ?
C15 C16 S2 111.8(5) . . ?
C17 C16 S2 121.2(5) . . ?
O3 C17 O4 126.9(5) . . ?
O3 C17 C16 115.9(6) . . ?
O4 C17 C16 117.2(6) . . ?
O5 C18 O6 126.9(5) . . ?
O5 C18 C19 116.3(6) . . ?
O6 C18 C19 116.8(6) . . ?
C20 C19 C18 129.4(6) . . ?
C20 C19 S3 111.6(5) . . ?
C18 C19 S3 118.9(5) . . ?
C19 C20 C21 112.7(6) . . ?
C22 C21 C20 112.1(6) . . ?
C22 C21 C24 123.3(6) . . ?
C20 C21 C24 124.4(6) . . ?
C21 C22 C23 128.0(6) . . ?
C21 C22 S3 111.4(5) . . ?
C23 C22 S3 120.4(5) . . ?
C28 C24 C21 129.3(6) . . ?
C28 C24 C25 111.0(6) . . ?
C21 C24 C25 119.2(6) . . ?
F8 C25 F7 106.8(8) . . ?
F8 C25 C24 114.2(7) . . ?
F7 C25 C24 108.9(8) . . ?
F8 C25 C26 115.3(9) . . ?
F7 C25 C26 107.2(8) . . ?
C24 C25 C26 104.2(6) . . ?
F9 C26 F10 107.0(8) . . ?
F9 C26 C27 115.6(8) . . ?
F10 C26 C27 105.5(8) . . ?
F9 C26 C25 115.2(9) . . ?
F10 C26 C25 105.9(8) . . ?
C27 C26 C25 106.8(6) . . ?
F12 C27 F11 103.1(7) . . ?
F12 C27 C28 114.6(7) . . ?
F11 C27 C28 109.7(7) . . ?
F12 C27 C26 116.6(8) . . ?
F11 C27 C26 108.1(7) . . ?
C28 C27 C26 104.6(6) . . ?
C24 C28 C31 128.7(6) . . ?
C24 C28 C27 111.4(6) . . ?
C31 C28 C27 119.7(6) . . ?
C31 C30 C29 128.1(7) . . ?
C31 C30 S4 110.6(5) . . ?
C29 C30 S4 121.3(6) . . ?
C30 C31 C32 113.0(6) . . ?
C30 C31 C28 124.5(6) . . ?
C32 C31 C28 122.4(6) . . ?
C33 C32 C31 111.9(6) . . ?
C32 C33 C34 127.2(6) . . ?
C32 C33 S4 112.2(5) . . ?
C34 C33 S4 120.6(5) . . ?
O7 C34 O8 125.9(6) . . ?
O7 C34 C33 116.0(6) . . ?
O8 C34 C33 118.0(6) . . ?
O10 C35 O9 125.3(6) . . ?
O10 C35 C36 117.4(6) . . ?
O9 C35 C36 117.3(6) . . ?
C37 C36 C35 129.5(6) . . ?
C37 C36 S5 111.7(4) . . ?
C35 C36 S5 118.7(5) . . ?
C36 C37 C38 112.6(6) . . ?
C39 C38 C37 111.9(5) . . ?
C39 C38 C41 123.2(5) . . ?
C37 C38 C41 124.7(6) . . ?
C38 C39 C40 127.6(6) . . ?
C38 C39 S5 111.2(5) . . ?
C40 C39 S5 121.1(5) . . ?
C45 C41 C38 129.6(6) . . ?
C45 C41 C42 109.2(6) . . ?
C38 C41 C42 121.2(6) . . ?
F14 C42 F13 102.7(8) . . ?
F14 C42 C41 115.5(7) . . ?
F13 C42 C41 111.4(7) . . ?
F14 C42 C43 114.1(8) . . ?
F13 C42 C43 106.0(7) . . ?
C41 C42 C43 106.7(6) . . ?
F15 C43 F16 102.3(7) . . ?
F15 C43 C42 120.3(8) . . ?
F16 C43 C42 104.9(7) . . ?
F15 C43 C44 117.7(7) . . ?
F16 C43 C44 105.2(7) . . ?
C42 C43 C44 104.8(6) . . ?
F18 C44 F17 106.5(6) . . ?
F18 C44 C45 114.8(6) . . ?
F17 C44 C45 112.6(6) . . ?
F18 C44 C43 108.8(7) . . ?
F17 C44 C43 109.8(7) . . ?
C45 C44 C43 104.2(6) . . ?
C41 C45 C48 130.8(6) . . ?
C41 C45 C44 111.4(6) . . ?
C48 C45 C44 117.7(5) . . ?
C48 C47 C46 129.2(6) . . ?
C48 C47 S6 110.6(5) . . ?
C46 C47 S6 120.2(5) . . ?
C47 C48 C49 111.6(6) . . ?
C47 C48 C45 124.5(6) . . ?
C49 C48 C45 123.6(5) . . ?
C50 C49 C48 114.3(5) . . ?
C49 C50 C51 127.3(6) . . ?
C49 C50 S6 110.5(5) . . ?
C51 C50 S6 122.1(5) . . ?
O12 C51 O11 126.3(6) . . ?
O12 C51 C50 119.1(6) . . ?
O11 C51 C50 114.6(6) . . ?
N1 C52 C53 124.4(6) . . ?
C54 C53 C52 116.6(6) . . ?
C55 C54 C53 121.4(6) . . ?
C54 C55 C56 118.2(6) . . ?
N1 C56 C55 121.2(6) . . ?
N1 C56 C57 116.5(5) . . ?
C55 C56 C57 122.3(6) . . ?
N2 C57 C58 122.3(6) . . ?
N2 C57 C56 115.6(5) . . ?
C58 C57 C56 122.0(6) . . ?
C59 C58 C57 118.2(7) . . ?
C58 C59 C60 120.7(7) . . ?
C61 C60 C59 117.3(6) . . ?
N2 C61 C60 123.8(6) . . ?
N3 C62 C63 122.4(7) . . ?
C64 C63 C62 119.7(6) . . ?
C63 C64 C65 118.3(6) . . ?
C64 C65 C66 120.6(6) . . ?
N3 C66 C65 120.8(6) . . ?
N3 C66 C67 115.6(6) . . ?
C65 C66 C67 123.5(6) . . ?
N4 C67 C68 122.3(6) . . ?
N4 C67 C66 116.2(6) . . ?
C68 C67 C66 121.5(6) . . ?
C67 C68 C69 119.1(6) . . ?
C70 C69 C68 118.7(7) . . ?
C71 C70 C69 118.0(7) . . ?
N4 C71 C70 124.6(7) . . ?
C52 N1 C56 118.2(6) . . ?
C52 N1 Ho1 120.0(4) . . ?
C56 N1 Ho1 121.1(4) . . ?
C57 N2 C61 117.6(5) . . ?
C57 N2 Ho1 121.3(4) . . ?
C61 N2 Ho1 120.8(4) . . ?
C62 N3 C66 118.1(6) . . ?
C62 N3 Ho2 118.6(4) . . ?
C66 N3 Ho2 122.1(4) . . ?
C71 N4 C67 117.3(6) . . ?
C71 N4 Ho2 121.9(4) . . ?
C67 N4 Ho2 120.7(4) . . ?
C1 O1 Ho1 136.3(4) . . ?
C1 O2 Ho2 152.3(4) . . ?
C17 O3 Ho1 156.0(4) . 4_575 ?
C17 O4 Ho2 134.0(4) . 4_575 ?
C18 O5 Ho1 153.6(4) . 3_675 ?
C18 O6 Ho2 129.8(4) . 3_675 ?
C34 O7 Ho1 139.9(4) . . ?
C35 O9 Ho1 125.0(4) . 3_676 ?
C35 O10 Ho2 149.9(4) . 3_676 ?
C51 O11 Ho2 136.5(4) . . ?
C5 S1 C2 93.0(3) . . ?
C13 S2 C16 92.5(3) . . ?
C22 S3 C19 92.3(3) . . ?
C33 S4 C30 92.3(3) . . ?
C39 S5 C36 92.5(3) . . ?
C50 S6 C47 93.0(3) . . ?
O5 Ho1 O7 82.14(16) 3_675 . ?
O5 Ho1 O1 72.87(16) 3_675 . ?
O7 Ho1 O1 80.97(16) . . ?
O5 Ho1 O3 78.73(15) 3_675 4_676 ?
O7 Ho1 O3 143.90(16) . 4_676 ?
O1 Ho1 O3 121.17(16) . 4_676 ?
O5 Ho1 O9 121.49(16) 3_675 3_676 ?
O7 Ho1 O9 140.94(15) . 3_676 ?
O1 Ho1 O9 78.01(15) . 3_676 ?
O3 Ho1 O9 74.82(15) 4_676 3_676 ?
O5 Ho1 O14 77.73(18) 3_675 . ?
O7 Ho1 O14 74.66(17) . . ?
O1 Ho1 O14 143.93(16) . . ?
O3 Ho1 O14 71.52(17) 4_676 . ?
O9 Ho1 O14 136.49(16) 3_676 . ?
O5 Ho1 N1 150.48(17) 3_675 . ?
O7 Ho1 N1 101.49(17) . . ?
O1 Ho1 N1 136.61(16) . . ?
O3 Ho1 N1 81.84(16) 4_676 . ?
O9 Ho1 N1 73.50(17) 3_676 . ?
O14 Ho1 N1 75.15(18) . . ?
O5 Ho1 N2 142.94(16) 3_675 . ?
O7 Ho1 N2 72.43(16) . . ?
O1 Ho1 N2 76.80(16) . . ?
O3 Ho1 N2 136.46(15) 4_676 . ?
O9 Ho1 N2 70.92(16) 3_676 . ?
O14 Ho1 N2 119.03(19) . . ?
N1 Ho1 N2 63.36(17) . . ?
O10 Ho2 O6 120.26(17) 3_676 3_675 ?
O10 Ho2 O11 84.64(16) 3_676 . ?
O6 Ho2 O11 139.81(16) 3_675 . ?
O10 Ho2 O4 73.16(15) 3_676 4_676 ?
O6 Ho2 O4 79.87(16) 3_675 4_676 ?
O11 Ho2 O4 78.31(16) . 4_676 ?
O10 Ho2 O2 78.87(15) 3_676 . ?
O6 Ho2 O2 73.99(15) 3_675 . ?
O11 Ho2 O2 145.58(16) . . ?
O4 Ho2 O2 124.05(16) 4_676 . ?
O10 Ho2 O13 77.91(17) 3_676 . ?
O6 Ho2 O13 137.98(16) 3_675 . ?
O11 Ho2 O13 73.79(16) . . ?
O4 Ho2 O13 141.25(16) 4_676 . ?
O2 Ho2 O13 73.32(16) . . ?
O10 Ho2 N3 150.92(16) 3_676 . ?
O6 Ho2 N3 74.41(17) 3_675 . ?
O11 Ho2 N3 99.24(16) . . ?
O4 Ho2 N3 135.91(17) 4_676 . ?
O2 Ho2 N3 82.16(16) . . ?
O13 Ho2 N3 75.63(18) . . ?
O10 Ho2 N4 143.23(16) 3_676 . ?
O6 Ho2 N4 70.73(16) 3_675 . ?
O11 Ho2 N4 71.23(16) . . ?
O4 Ho2 N4 75.02(17) 4_676 . ?
O2 Ho2 N4 135.51(15) . . ?
O13 Ho2 N4 119.01(18) . . ?
N3 Ho2 N4 62.98(17) . . ?

_refine_diff_density_max         2.328
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.188

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Etanol'
