####################################################################### 
# 
# 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_DyY
_audit_block_doi                 10.5517/ccdc.csd.cc1mzxbv
_database_code_depnum_ccdc_archive 'CCDC 1519258'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201606029 2017
_audit_update_record             
;
2016-11-25 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H106 Br3 Dy0.05 O11 P4 Y0.95'
_chemical_formula_weight         1651.81

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'
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'
Br Br -0.2901 2.4595 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   C222(1)

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

_cell_length_a                   13.9262(14)
_cell_length_b                   24.547(2)
_cell_length_c                   23.679(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8094.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12712
_cell_measurement_theta_min      6.03
_cell_measurement_theta_max      56.08

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3421
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_T_max  0.7200
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22763
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_av_sigmaI/netI    0.1548
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7922
_reflns_number_gt                4083
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.1137P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(15)
_refine_ls_number_reflns         7922
_refine_ls_number_parameters     431
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2485
_refine_ls_wR_factor_gt          0.1835
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.029
_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
Y1 Y 0.5000 0.21881(5) 0.2500 0.0446(3) Uani 0.95 2 d SP . .
Dy1 Dy 0.5000 0.21881(5) 0.2500 0.0446(3) Uani 0.05 2 d SP . .
Br1 Br 0.5000 0.41395(6) 0.2500 0.0622(5) Uani 1 2 d S . .
Br2 Br 0.21951(11) 0.28186(6) 0.15062(6) 0.0770(4) Uani 1 1 d . . .
P1 P 0.3649(2) 0.22212(11) 0.38537(10) 0.0487(7) Uani 1 1 d . . .
P2 P 0.2865(3) 0.02829(11) 0.21432(12) 0.0525(7) Uani 1 1 d . . .
O1 O 0.4189(5) 0.2139(3) 0.3304(2) 0.0495(18) Uani 1 1 d . . .
O2 O 0.3440(6) 0.0795(3) 0.2051(3) 0.061(2) Uani 1 1 d . . .
O1W O 0.5000 0.1246(3) 0.2500 0.050(2) Uani 1 2 d S . .
H1W H 0.4499 0.1107 0.2355 0.060 Uiso 1 1 d R . .
O2W O 0.3619(5) 0.1889(3) 0.2001(2) 0.0500(18) Uani 1 1 d . . .
H2WA H 0.3165 0.2073 0.1856 0.060 Uiso 1 1 d R . .
H2WB H 0.3506 0.1550 0.2001 0.060 Uiso 1 1 d R . .
O3W O 0.4124(6) 0.2956(3) 0.2241(3) 0.0527(19) Uani 1 1 d . . .
H3WA H 0.4222 0.3297 0.2257 0.063 Uiso 1 1 d R . .
H3WB H 0.3629 0.2870 0.2051 0.063 Uiso 1 1 d R . .
C1 C 0.4008(8) 0.2843(4) 0.4212(4) 0.048(3) Uani 1 1 d . . .
H1 H 0.3644 0.2875 0.4574 0.058 Uiso 1 1 calc R . .
C2 C 0.5114(9) 0.2813(4) 0.4347(4) 0.054(3) Uani 1 1 d . . .
H2A H 0.5246 0.2509 0.4611 0.065 Uiso 1 1 calc R . .
H2B H 0.5483 0.2749 0.3996 0.065 Uiso 1 1 calc R . .
C3 C 0.5407(11) 0.3358(5) 0.4614(5) 0.070(4) Uani 1 1 d . . .
H3A H 0.5071 0.3397 0.4980 0.084 Uiso 1 1 calc R . .
H3B H 0.6105 0.3350 0.4691 0.084 Uiso 1 1 calc R . .
C4 C 0.5184(12) 0.3849(4) 0.4251(5) 0.070(4) Uani 1 1 d . . .
H4A H 0.5360 0.4186 0.4457 0.085 Uiso 1 1 calc R . .
H4B H 0.5569 0.3834 0.3900 0.085 Uiso 1 1 calc R . .
C5 C 0.4135(12) 0.3863(5) 0.4106(5) 0.071(4) Uani 1 1 d . . .
H5A H 0.4018 0.4169 0.3843 0.085 Uiso 1 1 calc R . .
H5B H 0.3764 0.3934 0.4454 0.085 Uiso 1 1 calc R . .
C6 C 0.3760(10) 0.3334(4) 0.3833(4) 0.055(3) Uani 1 1 d . . .
H6A H 0.4055 0.3286 0.3456 0.066 Uiso 1 1 calc R . .
H6B H 0.3055 0.3358 0.3783 0.066 Uiso 1 1 calc R . .
C7 C 0.2377(8) 0.2254(4) 0.3709(4) 0.048(3) Uani 1 1 d . . .
C8 C 0.1715(9) 0.2339(4) 0.4135(5) 0.057(3) Uani 1 1 d . . .
H8 H 0.1917 0.2380 0.4516 0.068 Uiso 1 1 calc R . .
C9 C 0.0717(11) 0.2364(5) 0.3988(5) 0.067(4) Uani 1 1 d . . .
H9 H 0.0254 0.2423 0.4276 0.080 Uiso 1 1 calc R . .
C10 C 0.0416(11) 0.2303(5) 0.3437(5) 0.071(4) Uani 1 1 d . . .
H10 H -0.0248 0.2319 0.3345 0.085 Uiso 1 1 calc R . .
C11 C 0.1093(10) 0.2219(6) 0.3023(5) 0.074(4) Uani 1 1 d . . .
H11 H 0.0894 0.2181 0.2641 0.088 Uiso 1 1 calc R . .
C12 C 0.2061(11) 0.2188(5) 0.3156(5) 0.069(3) Uani 1 1 d . . .
H12 H 0.2516 0.2121 0.2865 0.083 Uiso 1 1 calc R . .
C13 C 0.3885(9) 0.1664(4) 0.4325(4) 0.050(3) Uani 1 1 d . . .
C14 C 0.3550(10) 0.1670(5) 0.4880(4) 0.063(4) Uani 1 1 d . . .
H14 H 0.3213 0.1978 0.5021 0.075 Uiso 1 1 calc R . .
C15 C 0.3714(10) 0.1218(5) 0.5227(4) 0.066(4) Uani 1 1 d . . .
H15 H 0.3458 0.1212 0.5599 0.079 Uiso 1 1 calc R . .
C16 C 0.4246(12) 0.0780(5) 0.5033(5) 0.078(4) Uani 1 1 d . . .
H16 H 0.4380 0.0483 0.5278 0.094 Uiso 1 1 calc R . .
C17 C 0.4584(11) 0.0774(4) 0.4482(5) 0.069(4) Uani 1 1 d . . .
H17 H 0.4938 0.0470 0.4348 0.083 Uiso 1 1 calc R . .
C18 C 0.4408(9) 0.1212(4) 0.4126(4) 0.055(3) Uani 1 1 d . . .
H18 H 0.4639 0.1207 0.3748 0.066 Uiso 1 1 calc R . .
C19 C 0.1763(9) 0.0285(4) 0.1761(4) 0.053(3) Uani 1 1 d . . .
H19 H 0.1427 -0.0068 0.1837 0.064 Uiso 1 1 calc R . .
C20 C 0.1090(10) 0.0757(5) 0.1950(5) 0.063(3) Uani 1 1 d . . .
H20A H 0.0915 0.0705 0.2352 0.075 Uiso 1 1 calc R . .
H20B H 0.1437 0.1107 0.1917 0.075 Uiso 1 1 calc R . .
C21 C 0.0192(10) 0.0778(5) 0.1599(5) 0.072(4) Uani 1 1 d . . .
H21A H -0.0213 0.1083 0.1734 0.086 Uiso 1 1 calc R . .
H21B H -0.0174 0.0437 0.1656 0.086 Uiso 1 1 calc R . .
C22 C 0.0383(11) 0.0851(5) 0.0977(5) 0.072(4) Uani 1 1 d . . .
H22A H 0.0707 0.1204 0.0911 0.086 Uiso 1 1 calc R . .
H22B H -0.0231 0.0851 0.0766 0.086 Uiso 1 1 calc R . .
C23 C 0.1028(9) 0.0379(5) 0.0770(4) 0.063(3) Uani 1 1 d . . .
H23A H 0.0664 0.0033 0.0797 0.076 Uiso 1 1 calc R . .
H23B H 0.1187 0.0439 0.0367 0.076 Uiso 1 1 calc R . .
C24 C 0.1964(11) 0.0322(5) 0.1106(5) 0.065(3) Uani 1 1 d . . .
H24A H 0.2381 0.0640 0.1029 0.078 Uiso 1 1 calc R . .
H24B H 0.2309 -0.0009 0.0981 0.078 Uiso 1 1 calc R . .
C25 C 0.3551(10) -0.0295(4) 0.1937(4) 0.056(3) Uani 1 1 d . . .
C26 C 0.3174(10) -0.0827(5) 0.1901(6) 0.072(4) Uani 1 1 d . . .
H26 H 0.2509 -0.0884 0.1969 0.086 Uiso 1 1 calc R . .
C27 C 0.3750(12) -0.1270(5) 0.1769(6) 0.084(4) Uani 1 1 d . . .
H27 H 0.3492 -0.1629 0.1766 0.101 Uiso 1 1 calc R . .
C28 C 0.4717(10) -0.1181(5) 0.1641(5) 0.074(4) Uani 1 1 d . . .
H28 H 0.5110 -0.1479 0.1532 0.088 Uiso 1 1 calc R . .
C29 C 0.5104(12) -0.0673(5) 0.1671(5) 0.072(4) Uani 1 1 d . . .
H29 H 0.5770 -0.0626 0.1602 0.086 Uiso 1 1 calc R . .
C30 C 0.4540(10) -0.0220(5) 0.1800(5) 0.067(4) Uani 1 1 d . . .
H30 H 0.4812 0.0135 0.1797 0.080 Uiso 1 1 calc R . .
C31 C 0.2576(9) 0.0211(4) 0.2886(5) 0.058(3) Uani 1 1 d . . .
C32 C 0.2539(10) 0.0681(5) 0.3226(5) 0.077(4) Uani 1 1 d . . .
H32 H 0.2658 0.1031 0.3070 0.093 Uiso 1 1 calc R . .
C33 C 0.2324(13) 0.0621(7) 0.3798(6) 0.097(6) Uani 1 1 d . . .
H33 H 0.2329 0.0934 0.4033 0.116 Uiso 1 1 calc R . .
C34 C 0.2104(13) 0.0120(8) 0.4032(5) 0.097(6) Uani 1 1 d . . .
H34 H 0.1933 0.0090 0.4419 0.116 Uiso 1 1 calc R . .
C35 C 0.2138(12) -0.0315(7) 0.3703(6) 0.090(5) Uani 1 1 d . . .
H35 H 0.2002 -0.0660 0.3867 0.107 Uiso 1 1 calc R . .
C36 C 0.2365(10) -0.0294(6) 0.3127(5) 0.074(4) Uani 1 1 d . . .
H36 H 0.2375 -0.0617 0.2905 0.089 Uiso 1 1 calc R . .
O3 O 0.2609(9) 0.2167(6) 0.0352(4) 0.126(4) Uani 1 1 d U . .
H3O H 0.2400 0.2294 0.0648 0.151 Uiso 1 1 d R . .
C37 C 0.2956(14) 0.1664(6) 0.0414(6) 0.094(5) Uani 1 1 d U . .
H37A H 0.2445 0.1444 0.0594 0.113 Uiso 1 1 calc R . .
H37B H 0.3490 0.1687 0.0690 0.113 Uiso 1 1 calc R . .
C38 C 0.3309(16) 0.1354(9) -0.0066(7) 0.137(9) Uani 1 1 d . . .
H38A H 0.3716 0.1055 0.0069 0.205 Uiso 1 1 calc R . .
H38B H 0.3683 0.1593 -0.0313 0.205 Uiso 1 1 calc R . .
H38C H 0.2763 0.1204 -0.0276 0.205 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
Y1 O1 2.217(6) . ?
Y1 O1 2.217(6) 3_655 ?
Y1 O1W 2.312(8) . ?
Y1 O3W 2.328(7) 3_655 ?
Y1 O3W 2.328(7) . ?
Y1 O2W 2.374(7) 3_655 ?
Y1 O2W 2.374(7) . ?
P1 O1 1.517(6) . ?
P1 C13 1.796(10) . ?
P1 C7 1.806(12) . ?
P1 C1 1.817(10) . ?
P2 O2 1.506(8) . ?
P2 C25 1.779(12) . ?
P2 C19 1.781(12) . ?
P2 C31 1.813(11) . ?
O1W H1W 0.8502 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8486 . ?
O3W H3WA 0.8487 . ?
O3W H3WB 0.8504 . ?
C1 C6 1.542(13) . ?
C1 C2 1.575(16) . ?
C1 H1 1.0000 . ?
C2 C3 1.535(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.513(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.50(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.540(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.381(15) . ?
C7 C12 1.391(14) . ?
C8 C9 1.435(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.394(14) . ?
C13 C18 1.409(14) . ?
C14 C15 1.400(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.556(16) . ?
C19 C24 1.579(14) . ?
C19 H19 1.0000 . ?
C20 C21 1.503(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.508(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.548(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.534(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.410(16) . ?
C25 C30 1.428(17) . ?
C26 C27 1.387(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.359(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.397(16) . ?
C31 C32 1.408(16) . ?
C32 C33 1.393(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.38(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.32(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O3 C37 1.334(18) . ?
O3 H3O 0.8198 . ?
C37 C38 1.45(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O1 173.8(4) . 3_655 ?
O1 Y1 O1W 86.90(18) . . ?
O1 Y1 O1W 86.90(18) 3_655 . ?
O1 Y1 O3W 94.8(2) . 3_655 ?
O1 Y1 O3W 90.2(2) 3_655 3_655 ?
O1W Y1 O3W 144.09(18) . 3_655 ?
O1 Y1 O3W 90.2(2) . . ?
O1 Y1 O3W 94.8(2) 3_655 . ?
O1W Y1 O3W 144.09(18) . . ?
O3W Y1 O3W 71.8(4) 3_655 . ?
O1 Y1 O2W 88.2(2) . 3_655 ?
O1 Y1 O2W 89.9(2) 3_655 3_655 ?
O1W Y1 O2W 71.99(17) . 3_655 ?
O3W Y1 O2W 72.2(2) 3_655 3_655 ?
O3W Y1 O2W 143.7(2) . 3_655 ?
O1 Y1 O2W 89.9(2) . . ?
O1 Y1 O2W 88.2(2) 3_655 . ?
O1W Y1 O2W 71.99(17) . . ?
O3W Y1 O2W 143.7(2) 3_655 . ?
O3W Y1 O2W 72.2(2) . . ?
O2W Y1 O2W 144.0(3) 3_655 . ?
O1 P1 C13 110.0(5) . . ?
O1 P1 C7 109.2(4) . . ?
C13 P1 C7 109.4(5) . . ?
O1 P1 C1 112.1(5) . . ?
C13 P1 C1 107.4(4) . . ?
C7 P1 C1 108.7(5) . . ?
O2 P2 C25 110.0(5) . . ?
O2 P2 C19 112.4(5) . . ?
C25 P2 C19 109.0(5) . . ?
O2 P2 C31 109.9(5) . . ?
C25 P2 C31 108.0(5) . . ?
C19 P2 C31 107.5(6) . . ?
P1 O1 Y1 169.3(4) . . ?
Y1 O1W H1W 113.8 . . ?
Y1 O2W H2WA 129.8 . . ?
Y1 O2W H2WB 117.0 . . ?
H2WA O2W H2WB 112.6 . . ?
Y1 O3W H3WA 134.6 . . ?
Y1 O3W H3WB 111.3 . . ?
H3WA O3W H3WB 113.6 . . ?
C6 C1 C2 112.0(9) . . ?
C6 C1 P1 108.9(6) . . ?
C2 C1 P1 108.9(7) . . ?
C6 C1 H1 109.0 . . ?
C2 C1 H1 109.0 . . ?
P1 C1 H1 109.0 . . ?
C3 C2 C1 107.6(9) . . ?
C3 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C2 114.0(10) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C3 110.3(12) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 114.1(11) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C1 109.8(9) . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C12 119.6(11) . . ?
C8 C7 P1 121.5(8) . . ?
C12 C7 P1 118.9(9) . . ?
C7 C8 C9 118.5(10) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 121.3(12) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 118.8(14) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 120.8(12) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 121.0(12) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C14 C13 C18 119.9(9) . . ?
C14 C13 P1 121.1(8) . . ?
C18 C13 P1 119.0(8) . . ?
C13 C14 C15 119.3(11) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.5(10) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.2(10) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.2(11) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.8(10) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 C24 110.3(9) . . ?
C20 C19 P2 112.0(7) . . ?
C24 C19 P2 110.3(9) . . ?
C20 C19 H19 108.1 . . ?
C24 C19 H19 108.1 . . ?
P2 C19 H19 108.1 . . ?
C21 C20 C19 111.6(9) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 113.4(12) . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 108.9(9) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 113.3(10) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C19 111.4(11) . . ?
C23 C24 H24A 109.3 . . ?
C19 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C19 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C30 117.7(11) . . ?
C26 C25 P2 123.8(10) . . ?
C30 C25 P2 118.5(9) . . ?
C27 C26 C25 121.6(14) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 118.9(12) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 121.0(12) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 121.3(14) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 119.3(11) . . ?
C29 C30 H30 120.4 . . ?
C25 C30 H30 120.4 . . ?
C36 C31 C32 119.0(11) . . ?
C36 C31 P2 122.0(9) . . ?
C32 C31 P2 119.0(9) . . ?
C33 C32 C31 118.5(12) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C32 122.1(13) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 118.3(13) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 123.5(14) . . ?
C34 C35 H35 118.3 . . ?
C36 C35 H35 118.3 . . ?
C31 C36 C35 118.6(14) . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C37 O3 H3O 112.8 . . ?
O3 C37 C38 121.4(14) . . ?
O3 C37 H37A 107.0 . . ?
C38 C37 H37A 107.0 . . ?
O3 C37 H37B 107.0 . . ?
C38 C37 H37B 107.0 . . ?
H37A C37 H37B 106.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O2 0.85 1.81 2.661(8) 178.8 .
O2W H2WA Br2 0.85 2.42 3.242(7) 162.9 .
O2W H2WB O2 0.85 1.86 2.700(10) 171.4 .
O3W H3WA Br1 0.85 2.40 3.210(7) 158.6 .
O3W H3WB Br2 0.85 2.38 3.218(7) 168.6 .
O3 H3O Br2 0.82 2.42 3.219(12) 163.9 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.966
_refine_diff_density_min         -2.073
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc1mzxcw
_database_code_depnum_ccdc_archive 'CCDC 1519259'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201606029 2017
_audit_update_record             
;
2016-11-25 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H106 Br3 Dy O11 P4'
_chemical_formula_weight         1721.72

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'
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'
Br Br -0.2901 2.4595 '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           orthorhombic
_symmetry_space_group_name_H-M   C222(1)

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

_cell_length_a                   13.9130(7)
_cell_length_b                   24.5896(15)
_cell_length_c                   23.6935(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8105.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14671
_cell_measurement_theta_min      6.02
_cell_measurement_theta_max      55.92

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3524
_exptl_absorpt_coefficient_mu    2.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4202
_exptl_absorpt_correction_T_max  0.6107
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16704
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8307
_reflns_number_gt                7065
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0415P)²+7.8203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(11)
_refine_ls_number_reflns         8307
_refine_ls_number_parameters     431
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.060
_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 0.5000 0.218911(13) 0.2500 0.01885(9) Uani 1 2 d S . .
Br1 Br 0.5000 0.41436(3) 0.2500 0.0377(2) Uani 1 2 d S . .
Br2 Br 0.21890(5) 0.28201(4) 0.15044(3) 0.0523(2) Uani 1 1 d . . .
P1 P 0.36455(11) 0.22222(7) 0.38574(5) 0.0233(3) Uani 1 1 d . . .
P2 P 0.28678(14) 0.02814(7) 0.21430(7) 0.0299(4) Uani 1 1 d . . .
O1 O 0.4191(3) 0.21438(17) 0.33050(12) 0.0253(8) Uani 1 1 d . . .
O2 O 0.3441(4) 0.07998(17) 0.20465(18) 0.0388(11) Uani 1 1 d . . .
O1W O 0.5000 0.12391(19) 0.2500 0.0294(12) Uani 1 2 d S . .
H1W H 0.4499 0.1099 0.2355 0.035 Uiso 1 1 d R . .
O2W O 0.3618(3) 0.18851(17) 0.19994(15) 0.0285(9) Uani 1 1 d . . .
H2WA H 0.3164 0.2069 0.1854 0.034 Uiso 1 1 d R . .
H2WB H 0.3505 0.1545 0.1999 0.034 Uiso 1 1 d R . .
O3W O 0.4109(3) 0.29631(15) 0.22284(15) 0.0303(9) Uani 1 1 d . . .
H3WA H 0.4207 0.3304 0.2244 0.036 Uiso 1 1 d R . .
H3WB H 0.3613 0.2877 0.2039 0.036 Uiso 1 1 d R . .
C1 C 0.4020(4) 0.2837(3) 0.4207(2) 0.0264(12) Uani 1 1 d . . .
H1 H 0.3653 0.2870 0.4569 0.032 Uiso 1 1 calc R . .
C2 C 0.5098(5) 0.2812(3) 0.4350(2) 0.0353(14) Uani 1 1 d . . .
H2A H 0.5470 0.2740 0.4002 0.042 Uiso 1 1 calc R . .
H2B H 0.5217 0.2509 0.4617 0.042 Uiso 1 1 calc R . .
C3 C 0.5436(6) 0.3349(3) 0.4616(3) 0.0436(18) Uani 1 1 d . . .
H3A H 0.5126 0.3394 0.4989 0.052 Uiso 1 1 calc R . .
H3B H 0.6140 0.3334 0.4675 0.052 Uiso 1 1 calc R . .
C4 C 0.5193(6) 0.3840(3) 0.4243(3) 0.042(2) Uani 1 1 d . . .
H4A H 0.5565 0.3817 0.3888 0.050 Uiso 1 1 calc R . .
H4B H 0.5384 0.4178 0.4441 0.050 Uiso 1 1 calc R . .
C5 C 0.4120(6) 0.3863(3) 0.4106(3) 0.0402(17) Uani 1 1 d . . .
H5A H 0.3752 0.3929 0.4456 0.048 Uiso 1 1 calc R . .
H5B H 0.3996 0.4169 0.3844 0.048 Uiso 1 1 calc R . .
C6 C 0.3782(5) 0.3336(2) 0.3838(2) 0.0320(14) Uani 1 1 d . . .
H6A H 0.4092 0.3294 0.3464 0.038 Uiso 1 1 calc R . .
H6B H 0.3078 0.3354 0.3777 0.038 Uiso 1 1 calc R . .
C7 C 0.2386(4) 0.2258(3) 0.3714(2) 0.0300(13) Uani 1 1 d . . .
C8 C 0.1684(5) 0.2342(3) 0.4127(2) 0.0380(17) Uani 1 1 d . . .
H8 H 0.1875 0.2383 0.4510 0.046 Uiso 1 1 calc R . .
C9 C 0.0727(5) 0.2367(3) 0.3993(3) 0.0461(19) Uani 1 1 d . . .
H9 H 0.0266 0.2428 0.4282 0.055 Uiso 1 1 calc R . .
C10 C 0.0425(5) 0.2303(3) 0.3436(3) 0.0465(18) Uani 1 1 d . . .
H10 H -0.0238 0.2324 0.3344 0.056 Uiso 1 1 calc R . .
C11 C 0.1093(5) 0.2211(4) 0.3024(3) 0.0482(18) Uani 1 1 d . . .
H11 H 0.0890 0.2164 0.2644 0.058 Uiso 1 1 calc R . .
C12 C 0.2053(5) 0.2187(3) 0.3153(2) 0.0377(15) Uani 1 1 d . . .
H12 H 0.2505 0.2121 0.2860 0.045 Uiso 1 1 calc R . .
C13 C 0.3892(5) 0.1663(3) 0.4321(2) 0.0282(14) Uani 1 1 d . . .
C14 C 0.3555(5) 0.1670(3) 0.4883(2) 0.0342(16) Uani 1 1 d . . .
H14 H 0.3217 0.1977 0.5024 0.041 Uiso 1 1 calc R . .
C15 C 0.3722(6) 0.1222(3) 0.5230(3) 0.0414(19) Uani 1 1 d . . .
H15 H 0.3485 0.1224 0.5606 0.050 Uiso 1 1 calc R . .
C16 C 0.4222(7) 0.0778(3) 0.5038(3) 0.049(2) Uani 1 1 d . . .
H16 H 0.4338 0.0478 0.5281 0.058 Uiso 1 1 calc R . .
C17 C 0.4561(7) 0.0773(3) 0.4480(3) 0.051(2) Uani 1 1 d . . .
H17 H 0.4905 0.0466 0.4343 0.062 Uiso 1 1 calc R . .
C18 C 0.4396(5) 0.1213(2) 0.4127(2) 0.0337(16) Uani 1 1 d . . .
H18 H 0.4631 0.1207 0.3751 0.040 Uiso 1 1 calc R . .
C19 C 0.1739(5) 0.0291(3) 0.1756(2) 0.0283(13) Uani 1 1 d . . .
H19 H 0.1396 -0.0059 0.1832 0.034 Uiso 1 1 calc R . .
C20 C 0.1100(5) 0.0752(3) 0.1952(3) 0.0405(17) Uani 1 1 d . . .
H20A H 0.0939 0.0700 0.2356 0.049 Uiso 1 1 calc R . .
H20B H 0.1451 0.1101 0.1916 0.049 Uiso 1 1 calc R . .
C21 C 0.0188(6) 0.0780(3) 0.1613(3) 0.0466(19) Uani 1 1 d . . .
H21A H -0.0208 0.1087 0.1750 0.056 Uiso 1 1 calc R . .
H21B H -0.0183 0.0441 0.1670 0.056 Uiso 1 1 calc R . .
C22 C 0.0395(6) 0.0855(3) 0.0981(3) 0.0470(19) Uani 1 1 d . . .
H22A H -0.0217 0.0865 0.0768 0.056 Uiso 1 1 calc R . .
H22B H 0.0734 0.1204 0.0919 0.056 Uiso 1 1 calc R . .
C23 C 0.1016(6) 0.0386(3) 0.0767(3) 0.0433(18) Uani 1 1 d . . .
H23A H 0.1182 0.0450 0.0367 0.052 Uiso 1 1 calc R . .
H23B H 0.0643 0.0044 0.0789 0.052 Uiso 1 1 calc R . .
C24 C 0.1940(5) 0.0325(3) 0.1111(2) 0.0364(16) Uani 1 1 d . . .
H24A H 0.2366 0.0639 0.1034 0.044 Uiso 1 1 calc R . .
H24B H 0.2280 -0.0009 0.0989 0.044 Uiso 1 1 calc R . .
C25 C 0.3558(4) -0.0304(3) 0.1926(2) 0.0294(13) Uani 1 1 d . . .
C26 C 0.3163(5) -0.0824(3) 0.1901(3) 0.0422(17) Uani 1 1 d . . .
H26 H 0.2500 -0.0878 0.1981 0.051 Uiso 1 1 calc R . .
C27 C 0.3743(7) -0.1267(3) 0.1757(4) 0.061(2) Uani 1 1 d . . .
H27 H 0.3468 -0.1620 0.1728 0.073 Uiso 1 1 calc R . .
C28 C 0.4714(6) -0.1196(3) 0.1656(3) 0.061(3) Uani 1 1 d . . .
H28 H 0.5119 -0.1499 0.1584 0.073 Uiso 1 1 calc R . .
C29 C 0.5083(7) -0.0674(3) 0.1664(3) 0.0543(19) Uani 1 1 d . . .
H29 H 0.5739 -0.0619 0.1569 0.065 Uiso 1 1 calc R . .
C30 C 0.4536(5) -0.0240(3) 0.1803(3) 0.0405(17) Uani 1 1 d . . .
H30 H 0.4817 0.0111 0.1816 0.049 Uiso 1 1 calc R . .
C31 C 0.2577(5) 0.0208(3) 0.2888(3) 0.0366(17) Uani 1 1 d . . .
C32 C 0.2525(6) 0.0672(3) 0.3225(3) 0.053(2) Uani 1 1 d . . .
H32 H 0.2656 0.1017 0.3062 0.063 Uiso 1 1 calc R . .
C33 C 0.2289(7) 0.0640(5) 0.3785(4) 0.070(3) Uani 1 1 d . . .
H33 H 0.2235 0.0964 0.4002 0.084 Uiso 1 1 calc R . .
C34 C 0.2128(7) 0.0143(5) 0.4035(3) 0.073(3) Uani 1 1 d . . .
H34 H 0.1996 0.0123 0.4428 0.088 Uiso 1 1 calc R . .
C35 C 0.2158(6) -0.0325(5) 0.3717(4) 0.070(3) Uani 1 1 d . . .
H35 H 0.2033 -0.0666 0.3891 0.084 Uiso 1 1 calc R . .
C36 C 0.2376(5) -0.0303(3) 0.3123(3) 0.0480(19) Uani 1 1 d . . .
H36 H 0.2383 -0.0623 0.2898 0.058 Uiso 1 1 calc R . .
O3 O 0.2628(5) 0.2172(4) 0.0345(2) 0.099(2) Uani 1 1 d U . .
H3O H 0.2420 0.2299 0.0641 0.119 Uiso 1 1 d R . .
C37 C 0.2945(9) 0.1644(4) 0.0429(4) 0.082(3) Uani 1 1 d U . .
H37A H 0.2406 0.1432 0.0591 0.098 Uiso 1 1 calc R . .
H37B H 0.3462 0.1653 0.0716 0.098 Uiso 1 1 calc R . .
C38 C 0.3305(10) 0.1354(6) -0.0062(4) 0.108(5) Uani 1 1 d . . .
H38A H 0.3144 0.0967 -0.0028 0.162 Uiso 1 1 calc R . .
H38B H 0.4004 0.1396 -0.0084 0.162 Uiso 1 1 calc R . .
H38C H 0.3008 0.1502 -0.0404 0.162 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 O1 2.217(3) . ?
Dy1 O1 2.217(3) 3_655 ?
Dy1 O1W 2.336(5) . ?
Dy1 O3W 2.361(4) 3_655 ?
Dy1 O3W 2.361(4) . ?
Dy1 O2W 2.380(4) . ?
Dy1 O2W 2.380(4) 3_655 ?
P1 O1 1.526(3) . ?
P1 C7 1.787(6) . ?
P1 C13 1.793(6) . ?
P1 C1 1.802(6) . ?
P2 O2 1.521(5) . ?
P2 C25 1.805(7) . ?
P2 C31 1.820(7) . ?
P2 C19 1.819(6) . ?
O1W H1W 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8501 . ?
C1 C2 1.538(9) . ?
C1 C6 1.544(8) . ?
C1 H1 1.0000 . ?
C2 C3 1.536(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.533(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.530(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.517(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.398(8) . ?
C7 C12 1.418(8) . ?
C8 C9 1.370(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.388(9) . ?
C13 C14 1.413(8) . ?
C14 C15 1.393(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.513(9) . ?
C19 C24 1.557(8) . ?
C19 H19 1.0000 . ?
C20 C21 1.503(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.537(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.527(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.393(9) . ?
C25 C30 1.401(9) . ?
C26 C27 1.398(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.351(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.394(10) . ?
C31 C36 1.401(10) . ?
C32 C33 1.369(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.442(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O3 C37 1.383(12) . ?
O3 H3O 0.8203 . ?
C37 C38 1.455(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 174.2(2) . 3_655 ?
O1 Dy1 O1W 87.12(11) . . ?
O1 Dy1 O1W 87.12(11) 3_655 . ?
O1 Dy1 O3W 94.16(14) . 3_655 ?
O1 Dy1 O3W 90.48(14) 3_655 3_655 ?
O1W Dy1 O3W 143.72(10) . 3_655 ?
O1 Dy1 O3W 90.48(14) . . ?
O1 Dy1 O3W 94.16(14) 3_655 . ?
O1W Dy1 O3W 143.72(10) . . ?
O3W Dy1 O3W 72.6(2) 3_655 . ?
O1 Dy1 O2W 90.17(13) . . ?
O1 Dy1 O2W 88.02(13) 3_655 . ?
O1W Dy1 O2W 71.69(10) . . ?
O3W Dy1 O2W 144.44(14) 3_655 . ?
O3W Dy1 O2W 72.12(14) . . ?
O1 Dy1 O2W 88.02(13) . 3_655 ?
O1 Dy1 O2W 90.17(13) 3_655 3_655 ?
O1W Dy1 O2W 71.69(10) . 3_655 ?
O3W Dy1 O2W 72.12(14) 3_655 3_655 ?
O3W Dy1 O2W 144.44(14) . 3_655 ?
O2W Dy1 O2W 143.4(2) . 3_655 ?
O1 P1 C7 109.3(2) . . ?
O1 P1 C13 109.5(3) . . ?
C7 P1 C13 110.0(3) . . ?
O1 P1 C1 110.9(3) . . ?
C7 P1 C1 109.3(3) . . ?
C13 P1 C1 107.9(3) . . ?
O2 P2 C25 110.3(3) . . ?
O2 P2 C31 110.2(3) . . ?
C25 P2 C31 108.3(4) . . ?
O2 P2 C19 111.5(3) . . ?
C25 P2 C19 109.1(3) . . ?
C31 P2 C19 107.4(3) . . ?
P1 O1 Dy1 169.8(3) . . ?
Dy1 O1W H1W 113.8 . . ?
Dy1 O2W H2WA 129.4 . . ?
Dy1 O2W H2WB 117.3 . . ?
H2WA O2W H2WB 112.7 . . ?
Dy1 O3W H3WA 134.3 . . ?
Dy1 O3W H3WB 111.6 . . ?
H3WA O3W H3WB 113.6 . . ?
C2 C1 C6 111.5(5) . . ?
C2 C1 P1 110.4(4) . . ?
C6 C1 P1 110.1(4) . . ?
C2 C1 H1 108.2 . . ?
C6 C1 H1 108.2 . . ?
P1 C1 H1 108.2 . . ?
C1 C2 C3 110.7(5) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 112.0(5) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 111.5(6) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 111.1(6) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C1 112.0(5) . . ?
C5 C6 H6A 109.2 . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C12 116.5(6) . . ?
C8 C7 P1 124.0(4) . . ?
C12 C7 P1 119.5(5) . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.4(7) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 121.4(6) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C18 C13 C14 119.3(6) . . ?
C18 C13 P1 120.4(4) . . ?
C14 C13 P1 120.3(5) . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 121.2(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.5(6) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 111.6(5) . . ?
C20 C19 P2 111.2(4) . . ?
C24 C19 P2 109.9(5) . . ?
C20 C19 H19 108.0 . . ?
C24 C19 H19 108.0 . . ?
P2 C19 H19 108.0 . . ?
C21 C20 C19 111.4(6) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.6(6) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 109.8(6) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C24 111.9(6) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C19 112.1(6) . . ?
C23 C24 H24A 109.2 . . ?
C19 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C19 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C30 118.5(6) . . ?
C26 C25 P2 122.3(5) . . ?
C30 C25 P2 119.1(5) . . ?
C27 C26 C25 119.8(7) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.5(8) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 118.5(8) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C30 C29 C28 121.9(9) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C25 120.6(8) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C32 C31 C36 119.7(7) . . ?
C32 C31 P2 119.0(6) . . ?
C36 C31 P2 121.2(6) . . ?
C33 C32 C31 121.4(8) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 120.4(9) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 120.1(8) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.6(9) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 117.7(8) . . ?
C31 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
C37 O3 H3O 110.3 . . ?
O3 C37 C38 117.0(8) . . ?
O3 C37 H37A 108.0 . . ?
C38 C37 H37A 108.0 . . ?
O3 C37 H37B 108.0 . . ?
C38 C37 H37B 108.0 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O2 0.85 1.80 2.650(5) 179.6 .
O2W H2WA Br2 0.85 2.44 3.258(4) 162.8 .
O2W H2WB O2 0.85 1.84 2.682(6) 171.4 .
O3W H3WA Br1 0.85 2.42 3.222(4) 157.9 .
O3W H3WB Br2 0.85 2.36 3.194(4) 168.9 .
O3 H3O Br2 0.82 2.44 3.235(7) 164.8 .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.322
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.134
