 
data_DyCl
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C56 H117 Cl3 Dy O10 P3' 
_chemical_formula_weight          1312.26 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Dy'  'Dy'  -0.1892   4.4098 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    11.7472(5) 
_cell_length_b                    29.5882(11) 
_cell_length_c                    19.4338(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.434(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      6698.0(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     30925 
_cell_measurement_theta_min       2.995 
_cell_measurement_theta_max       27.530 
 
_exptl_crystal_description        needle
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.14 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.301 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2780 
_exptl_absorpt_coefficient_mu     1.356 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8339 
_exptl_absorpt_correction_T_max   0.9415 
_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          'rotation target' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Rigaku R-AXIS SPIDER'
_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             40418 
_diffrn_reflns_av_R_equivalents   0.1189 
_diffrn_reflns_av_sigmaI/netI     0.1291 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -36 
_diffrn_reflns_limit_k_max        36 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.99 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              12926 
_reflns_number_gt                 8376 
_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)+(0.0503P)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     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          12926 
_refine_ls_number_parameters      659 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.1088 
_refine_ls_R_factor_gt            0.0605 
_refine_ls_wR_factor_ref          0.1324 
_refine_ls_wR_factor_gt           0.1132 
_refine_ls_goodness_of_fit_ref    1.018 
_refine_ls_restrained_S_all       1.024 
_refine_ls_shift/su_max           0.002 
_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 0.84585(3) 0.573958(8) 0.327576(14) 0.01594(9) Uani 1 1 d . . . 
Cl1 Cl 0.80703(17) 0.46539(5) 0.49185(9) 0.0371(5) Uani 1 1 d . . . 
Cl2 Cl 0.46349(18) 0.53705(7) 0.29907(11) 0.0514(6) Uani 1 1 d . . . 
Cl3 Cl 0.64250(18) 0.67022(6) 0.16267(9) 0.0397(5) Uani 1 1 d . . . 
P1 P 0.81491(16) 0.48428(5) 0.19283(8) 0.0201(4) Uani 1 1 d . . . 
P2 P 0.82370(15) 0.65975(5) 0.46429(8) 0.0192(4) Uani 1 1 d . . . 
P3 P 1.16606(15) 0.66126(5) 0.18376(8) 0.0200(4) Uani 1 1 d . . . 
O1 O 0.8451(4) 0.51923(12) 0.2493(2) 0.0223(10) Uani 1 1 d . . . 
O2 O 0.8503(4) 0.62482(12) 0.4117(2) 0.0209(10) Uani 1 1 d . . . 
O3 O 1.0673(4) 0.63880(13) 0.2128(2) 0.0276(11) Uani 1 1 d . . . 
O4 O 0.5413(5) 0.69948(19) 0.0095(3) 0.0557(16) Uani 1 1 d . . . 
H4C H 0.5565 0.6908 0.0514 0.067 Uiso 1 1 d R . . 
O1W O 0.9525(4) 0.52666(13) 0.4107(2) 0.0297(11) Uani 1 1 d . . . 
H1WA H 0.9106 0.5097 0.4323 0.036 Uiso 1 1 d R . . 
H1WB H 1.0181 0.5300 0.4343 0.036 Uiso 1 1 d R . . 
O2W O 0.7086(4) 0.52994(12) 0.3762(2) 0.0236(10) Uani 1 1 d . . . 
H2WA H 0.7295 0.5110 0.4081 0.028 Uiso 1 1 d R . . 
H2WB H 0.6376 0.5257 0.3627 0.028 Uiso 1 1 d R . . 
O3W O 0.6595(4) 0.59952(14) 0.2809(2) 0.0306(12) Uani 1 1 d . . . 
H3WA H 0.6393 0.6161 0.2458 0.037 Uiso 1 1 d R . . 
H3WB H 0.6086 0.5802 0.2880 0.037 Uiso 1 1 d R . . 
O4W O 0.8595(4) 0.63007(13) 0.2431(2) 0.0315(11) Uani 1 1 d . . . 
H4WA H 0.9145 0.6378 0.2212 0.038 Uiso 1 1 d R . . 
H4WB H 0.7936 0.6386 0.2244 0.038 Uiso 1 1 d R . . 
O5W O 1.0392(4) 0.58331(13) 0.3163(2) 0.0293(11) Uani 1 1 d . . . 
H5WA H 1.0649 0.5968 0.2829 0.035 Uiso 1 1 d R . . 
H5WB H 1.0820 0.5618 0.3333 0.035 Uiso 1 1 d R . . 
O6W O 1.2231(8) 0.5346(2) 0.3524(4) 0.110(3) Uani 1 1 d U . . 
H6WA H 1.2903 0.5354 0.3406 0.133 Uiso 1 1 d R . . 
H6WB H 1.2288 0.5348 0.3964 0.133 Uiso 1 1 d R . . 
C1 C 0.6765(6) 0.45938(19) 0.2034(3) 0.0219(14) Uani 1 1 d . . . 
H1 H 0.6264 0.4852 0.2136 0.026 Uiso 1 1 calc R . . 
C2 C 0.6853(6) 0.4284(2) 0.2682(3) 0.0287(16) Uani 1 1 d . . . 
H2A H 0.7301 0.4010 0.2600 0.034 Uiso 1 1 calc R . . 
H2B H 0.7261 0.4446 0.3086 0.034 Uiso 1 1 calc R . . 
C3 C 0.5664(7) 0.4145(2) 0.2839(3) 0.0342(18) Uani 1 1 d . . . 
H3A H 0.5248 0.4417 0.2970 0.041 Uiso 1 1 calc R . . 
H3B H 0.5745 0.3935 0.3239 0.041 Uiso 1 1 calc R . . 
C4 C 0.4963(7) 0.3915(2) 0.2213(4) 0.0365(18) Uani 1 1 d . . . 
H4A H 0.5320 0.3622 0.2122 0.044 Uiso 1 1 calc R . . 
H4B H 0.4174 0.3856 0.2319 0.044 Uiso 1 1 calc R . . 
C5 C 0.4913(7) 0.4216(2) 0.1569(4) 0.0365(18) Uani 1 1 d . . . 
H5A H 0.4471 0.4493 0.1643 0.044 Uiso 1 1 calc R . . 
H5B H 0.4501 0.4053 0.1166 0.044 Uiso 1 1 calc R . . 
C6 C 0.6109(6) 0.43511(19) 0.1402(3) 0.0265(16) Uani 1 1 d . . . 
H6A H 0.6035 0.4554 0.0994 0.032 Uiso 1 1 calc R . . 
H6B H 0.6537 0.4078 0.1291 0.032 Uiso 1 1 calc R . . 
C7 C 0.8050(6) 0.51163(18) 0.1085(3) 0.0218(15) Uani 1 1 d . . . 
H7 H 0.7875 0.4881 0.0717 0.026 Uiso 1 1 calc R . . 
C8 C 0.7052(6) 0.54639(19) 0.1019(3) 0.0262(16) Uani 1 1 d . . . 
H8A H 0.6319 0.5305 0.1049 0.031 Uiso 1 1 calc R . . 
H8B H 0.7178 0.5683 0.1407 0.031 Uiso 1 1 calc R . . 
C9 C 0.6976(7) 0.5718(2) 0.0326(3) 0.0338(17) Uani 1 1 d . . . 
H9A H 0.6784 0.5503 -0.0062 0.041 Uiso 1 1 calc R . . 
H9B H 0.6353 0.5946 0.0302 0.041 Uiso 1 1 calc R . . 
C10 C 0.8103(7) 0.5953(2) 0.0246(4) 0.0344(18) Uani 1 1 d . . . 
H10A H 0.8270 0.6184 0.0614 0.041 Uiso 1 1 calc R . . 
H10B H 0.8039 0.6108 -0.0209 0.041 Uiso 1 1 calc R . . 
C11 C 0.9080(7) 0.5610(2) 0.0297(3) 0.0328(17) Uani 1 1 d . . . 
H11A H 0.9812 0.5768 0.0261 0.039 Uiso 1 1 calc R . . 
H11B H 0.8942 0.5395 -0.0096 0.039 Uiso 1 1 calc R . . 
C12 C 0.9179(6) 0.5348(2) 0.0980(3) 0.0281(16) Uani 1 1 d . . . 
H12A H 0.9403 0.5559 0.1370 0.034 Uiso 1 1 calc R . . 
H12B H 0.9790 0.5117 0.0984 0.034 Uiso 1 1 calc R . . 
C13 C 0.9263(6) 0.44067(19) 0.2011(3) 0.0238(16) Uani 1 1 d . . . 
H13 H 0.9051 0.4191 0.2369 0.029 Uiso 1 1 calc R . . 
C14 C 0.9325(6) 0.4124(2) 0.1357(3) 0.0291(17) Uani 1 1 d . . . 
H14A H 0.9513 0.4323 0.0978 0.035 Uiso 1 1 calc R . . 
H14B H 0.8567 0.3985 0.1208 0.035 Uiso 1 1 calc R . . 
C15 C 1.0236(7) 0.3753(2) 0.1488(4) 0.041(2) Uani 1 1 d . . . 
H15A H 0.9989 0.3531 0.1819 0.049 Uiso 1 1 calc R . . 
H15B H 1.0299 0.3593 0.1047 0.049 Uiso 1 1 calc R . . 
C16 C 1.1400(7) 0.3938(2) 0.1775(4) 0.041(2) Uani 1 1 d . . . 
H16A H 1.1694 0.4131 0.1421 0.049 Uiso 1 1 calc R . . 
H16B H 1.1944 0.3685 0.1884 0.049 Uiso 1 1 calc R . . 
C17 C 1.1328(7) 0.4217(3) 0.2435(4) 0.047(2) Uani 1 1 d . . . 
H17A H 1.1105 0.4018 0.2804 0.056 Uiso 1 1 calc R . . 
H17B H 1.2092 0.4346 0.2599 0.056 Uiso 1 1 calc R . . 
C18 C 1.0464(7) 0.4594(2) 0.2300(4) 0.0359(19) Uani 1 1 d . . . 
H18A H 1.0723 0.4810 0.1963 0.043 Uiso 1 1 calc R . . 
H18B H 1.0411 0.4760 0.2738 0.043 Uiso 1 1 calc R . . 
C19 C 0.7125(6) 0.63816(19) 0.5128(3) 0.0244(16) Uani 1 1 d . . . 
H19 H 0.6988 0.6609 0.5488 0.029 Uiso 1 1 calc R . . 
C20 C 0.7513(6) 0.59362(19) 0.5496(3) 0.0282(17) Uani 1 1 d . . . 
H20A H 0.7708 0.5715 0.5148 0.034 Uiso 1 1 calc R . . 
H20B H 0.8212 0.5992 0.5827 0.034 Uiso 1 1 calc R . . 
C21 C 0.6575(7) 0.5739(2) 0.5887(3) 0.0357(18) Uani 1 1 d . . . 
H21A H 0.6842 0.5449 0.6106 0.043 Uiso 1 1 calc R . . 
H21B H 0.6417 0.5950 0.6259 0.043 Uiso 1 1 calc R . . 
C22 C 0.5473(7) 0.5659(2) 0.5390(4) 0.0333(18) Uani 1 1 d . . . 
H22A H 0.5618 0.5433 0.5037 0.040 Uiso 1 1 calc R . . 
H22B H 0.4871 0.5538 0.5652 0.040 Uiso 1 1 calc R . . 
C23 C 0.5055(6) 0.6095(2) 0.5033(4) 0.0345(18) Uani 1 1 d . . . 
H23A H 0.4843 0.6312 0.5382 0.041 Uiso 1 1 calc R . . 
H23B H 0.4361 0.6032 0.4700 0.041 Uiso 1 1 calc R . . 
C24 C 0.5983(6) 0.6306(2) 0.4644(3) 0.0270(16) Uani 1 1 d . . . 
H24A H 0.5703 0.6599 0.4443 0.032 Uiso 1 1 calc R . . 
H24B H 0.6126 0.6104 0.4257 0.032 Uiso 1 1 calc R . . 
C25 C 0.7748(6) 0.71104(18) 0.4170(3) 0.0237(15) Uani 1 1 d . . . 
H25 H 0.6990 0.7038 0.3897 0.028 Uiso 1 1 calc R . . 
C26 C 0.7556(6) 0.75194(19) 0.4625(3) 0.0263(15) Uani 1 1 d . . . 
H26A H 0.8293 0.7610 0.4895 0.032 Uiso 1 1 calc R . . 
H26B H 0.7017 0.7437 0.4956 0.032 Uiso 1 1 calc R . . 
C27 C 0.7061(6) 0.79197(19) 0.4171(4) 0.0297(17) Uani 1 1 d . . . 
H27A H 0.6296 0.7837 0.3928 0.036 Uiso 1 1 calc R . . 
H27B H 0.6965 0.8184 0.4470 0.036 Uiso 1 1 calc R . . 
C28 C 0.7851(7) 0.80428(19) 0.3643(4) 0.0339(18) Uani 1 1 d . . . 
H28A H 0.8584 0.8159 0.3888 0.041 Uiso 1 1 calc R . . 
H28B H 0.7495 0.8287 0.3340 0.041 Uiso 1 1 calc R . . 
C29 C 0.8095(7) 0.7641(2) 0.3197(4) 0.0367(19) Uani 1 1 d . . . 
H29A H 0.8663 0.7730 0.2887 0.044 Uiso 1 1 calc R . . 
H29B H 0.7379 0.7551 0.2903 0.044 Uiso 1 1 calc R . . 
C30 C 0.8560(7) 0.72391(19) 0.3645(3) 0.0297(17) Uani 1 1 d . . . 
H30A H 0.8658 0.6977 0.3342 0.036 Uiso 1 1 calc R . . 
H30B H 0.9322 0.7317 0.3896 0.036 Uiso 1 1 calc R . . 
C31 C 0.9534(7) 0.6742(2) 0.5236(3) 0.0295(17) Uani 1 1 d . . . 
H31 H 0.9891 0.7005 0.5023 0.035 Uiso 1 1 calc R . . 
C32 C 1.0410(6) 0.6364(2) 0.5278(4) 0.0334(18) Uani 1 1 d . . . 
H32A H 1.0574 0.6285 0.4806 0.040 Uiso 1 1 calc R . . 
H32B H 1.0096 0.6092 0.5484 0.040 Uiso 1 1 calc R . . 
C33 C 1.1533(7) 0.6511(2) 0.5728(4) 0.044(2) Uani 1 1 d . . . 
H33A H 1.2082 0.6255 0.5774 0.053 Uiso 1 1 calc R . . 
H33B H 1.1888 0.6763 0.5497 0.053 Uiso 1 1 calc R . . 
C34 C 1.1295(8) 0.6662(2) 0.6450(4) 0.048(2) Uani 1 1 d . . . 
H34A H 1.1001 0.6402 0.6696 0.058 Uiso 1 1 calc R . . 
H34B H 1.2020 0.6765 0.6722 0.058 Uiso 1 1 calc R . . 
C35 C 1.0438(8) 0.7037(2) 0.6400(4) 0.051(3) Uani 1 1 d . . . 
H35A H 1.0759 0.7305 0.6189 0.062 Uiso 1 1 calc R . . 
H35B H 1.0280 0.7121 0.6872 0.062 Uiso 1 1 calc R . . 
C36 C 0.9311(7) 0.6897(2) 0.5960(3) 0.0314(18) Uani 1 1 d . . . 
H36A H 0.8950 0.6648 0.6194 0.038 Uiso 1 1 calc R . . 
H36B H 0.8773 0.7156 0.5915 0.038 Uiso 1 1 calc R . . 
C37 C 1.1139(6) 0.71311(19) 0.1395(3) 0.0216(14) Uani 1 1 d . . . 
H37 H 1.1789 0.7282 0.1200 0.026 Uiso 1 1 calc R . . 
C38 C 1.0666(7) 0.7455(2) 0.1917(3) 0.0310(17) Uani 1 1 d . . . 
H38A H 1.0112 0.7288 0.2166 0.037 Uiso 1 1 calc R . . 
H38B H 1.1306 0.7555 0.2265 0.037 Uiso 1 1 calc R . . 
C39 C 1.0066(8) 0.7873(2) 0.1559(4) 0.044(2) Uani 1 1 d . . . 
H39A H 0.9722 0.8056 0.1906 0.053 Uiso 1 1 calc R . . 
H39B H 1.0639 0.8062 0.1363 0.053 Uiso 1 1 calc R . . 
C40 C 0.9134(7) 0.7730(2) 0.0983(4) 0.045(2) Uani 1 1 d . . . 
H40A H 0.8533 0.7559 0.1186 0.054 Uiso 1 1 calc R . . 
H40B H 0.8772 0.8002 0.0754 0.054 Uiso 1 1 calc R . . 
C41 C 0.9605(7) 0.7444(2) 0.0457(4) 0.040(2) Uani 1 1 d . . . 
H41A H 1.0174 0.7620 0.0235 0.049 Uiso 1 1 calc R . . 
H41B H 0.8977 0.7355 0.0093 0.049 Uiso 1 1 calc R . . 
C42 C 1.0184(7) 0.7015(2) 0.0795(3) 0.0355(19) Uani 1 1 d . . . 
H42A H 1.0519 0.6838 0.0438 0.043 Uiso 1 1 calc R . . 
H42B H 0.9596 0.6825 0.0975 0.043 Uiso 1 1 calc R . . 
C43 C 1.2192(6) 0.62313(19) 0.1217(3) 0.0218(14) Uani 1 1 d . . . 
H43 H 1.1561 0.6202 0.0822 0.026 Uiso 1 1 calc R . . 
C44 C 1.3251(6) 0.6382(2) 0.0901(3) 0.0284(16) Uani 1 1 d . . . 
H44A H 1.3908 0.6413 0.1272 0.034 Uiso 1 1 calc R . . 
H44B H 1.3105 0.6681 0.0678 0.034 Uiso 1 1 calc R . . 
C45 C 1.3552(7) 0.6040(2) 0.0361(4) 0.0401(19) Uani 1 1 d . . . 
H45A H 1.2915 0.6023 -0.0025 0.048 Uiso 1 1 calc R . . 
H45B H 1.4249 0.6141 0.0169 0.048 Uiso 1 1 calc R . . 
C46 C 1.3759(7) 0.5576(2) 0.0685(4) 0.043(2) Uani 1 1 d . . . 
H46A H 1.4431 0.5589 0.1049 0.051 Uiso 1 1 calc R . . 
H46B H 1.3931 0.5358 0.0326 0.051 Uiso 1 1 calc R . . 
C47 C 1.2706(8) 0.5416(2) 0.1005(4) 0.043(2) Uani 1 1 d . . . 
H47A H 1.2053 0.5376 0.0633 0.051 Uiso 1 1 calc R . . 
H47B H 1.2873 0.5119 0.1230 0.051 Uiso 1 1 calc R . . 
C48 C 1.2370(7) 0.5751(2) 0.1541(3) 0.0359(17) Uani 1 1 d . . . 
H48A H 1.2981 0.5762 0.1942 0.043 Uiso 1 1 calc R . . 
H48B H 1.1652 0.5650 0.1709 0.043 Uiso 1 1 calc R . . 
C49 C 1.2831(6) 0.6738(2) 0.2522(3) 0.0237(15) Uani 1 1 d . . . 
H49 H 1.3296 0.6455 0.2595 0.028 Uiso 1 1 calc R . . 
C50 C 1.2365(6) 0.6836(2) 0.3222(3) 0.0299(17) Uani 1 1 d . . . 
H50A H 1.1885 0.7112 0.3177 0.036 Uiso 1 1 calc R . . 
H50B H 1.1880 0.6581 0.3340 0.036 Uiso 1 1 calc R . . 
C51 C 1.3367(7) 0.6900(2) 0.3798(3) 0.039(2) Uani 1 1 d . . . 
H51A H 1.3061 0.6982 0.4232 0.047 Uiso 1 1 calc R . . 
H51B H 1.3783 0.6610 0.3877 0.047 Uiso 1 1 calc R . . 
C52 C 1.4207(7) 0.7263(2) 0.3633(3) 0.0337(18) Uani 1 1 d . . . 
H52A H 1.4857 0.7277 0.4012 0.040 Uiso 1 1 calc R . . 
H52B H 1.3819 0.7561 0.3604 0.040 Uiso 1 1 calc R . . 
C53 C 1.4665(6) 0.7163(2) 0.2945(3) 0.0330(18) Uani 1 1 d . . . 
H53A H 1.5123 0.6881 0.2990 0.040 Uiso 1 1 calc R . . 
H53B H 1.5173 0.7412 0.2834 0.040 Uiso 1 1 calc R . . 
C54 C 1.3664(6) 0.7111(2) 0.2351(3) 0.0287(17) Uani 1 1 d . . . 
H54A H 1.3247 0.7401 0.2280 0.034 Uiso 1 1 calc R . . 
H54B H 1.3973 0.7034 0.1915 0.034 Uiso 1 1 calc R . . 
C55 C 0.6457(8) 0.7103(3) -0.0134(4) 0.050(2) Uani 1 1 d . . . 
H55A H 0.7089 0.6949 0.0163 0.060 Uiso 1 1 calc R . . 
H55B H 0.6587 0.7433 -0.0091 0.060 Uiso 1 1 calc R . . 
C56 C 0.6467(9) 0.6962(3) -0.0883(4) 0.056(3) Uani 1 1 d . . . 
H56A H 0.7152 0.7084 -0.1055 0.084 Uiso 1 1 calc R . . 
H56B H 0.5779 0.7078 -0.1166 0.084 Uiso 1 1 calc R . . 
H56C H 0.6476 0.6631 -0.0913 0.084 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 O2 2.217(4) . ? 
Dy1 O1 2.221(4) . ? 
Dy1 O5W 2.327(5) . ? 
Dy1 O4W 2.355(4) . ? 
Dy1 O2W 2.363(4) . ? 
Dy1 O1W 2.370(4) . ? 
Dy1 O3W 2.382(4) . ? 
P1 O1 1.517(4) . ? 
P1 C7 1.818(6) . ? 
P1 C1 1.821(7) . ? 
P1 C13 1.830(6) . ? 
P2 O2 1.515(4) . ? 
P2 C19 1.823(7) . ? 
P2 C25 1.827(6) . ? 
P2 C31 1.838(7) . ? 
P3 O3 1.508(5) . ? 
P3 C43 1.820(6) . ? 
P3 C49 1.823(6) . ? 
P3 C37 1.826(6) . ? 
O4 C55 1.395(11) . ? 
O4 H4C 0.8501 . ? 
O1W H1WA 0.8499 . ? 
O1W H1WB 0.8501 . ? 
O2W H2WA 0.8500 . ? 
O2W H2WB 0.8501 . ? 
O3W H3WA 0.8501 . ? 
O3W H3WB 0.8501 . ? 
O4W H4WA 0.8499 . ? 
O4W H4WB 0.8501 . ? 
O5W H5WA 0.8501 . ? 
O5W H5WB 0.8500 . ? 
O6W H6WA 0.8500 . ? 
O6W H6WB 0.8500 . ? 
C1 C6 1.539(8) . ? 
C1 C2 1.551(8) . ? 
C1 H1 1.0000 . ? 
C2 C3 1.523(10) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C4 1.537(9) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 C5 1.532(9) . ? 
C4 H4A 0.9900 . ? 
C4 H4B 0.9900 . ? 
C5 C6 1.535(10) . ? 
C5 H5A 0.9900 . ? 
C5 H5B 0.9900 . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C7 C12 1.530(10) . ? 
C7 C8 1.552(9) . ? 
C7 H7 1.0000 . ? 
C8 C9 1.536(8) . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C9 C10 1.521(11) . ? 
C9 H9A 0.9900 . ? 
C9 H9B 0.9900 . ? 
C10 C11 1.527(10) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 C12 1.528(8) . ? 
C11 H11A 0.9900 . ? 
C11 H11B 0.9900 . ? 
C12 H12A 0.9900 . ? 
C12 H12B 0.9900 . ? 
C13 C14 1.531(8) . ? 
C13 C18 1.552(10) . ? 
C13 H13 1.0000 . ? 
C14 C15 1.532(9) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 C16 1.511(10) . ? 
C15 H15A 0.9900 . ? 
C15 H15B 0.9900 . ? 
C16 C17 1.536(10) . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 C18 1.509(9) . ? 
C17 H17A 0.9900 . ? 
C17 H17B 0.9900 . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 C20 1.539(8) . ? 
C19 C24 1.552(9) . ? 
C19 H19 1.0000 . ? 
C20 C21 1.533(10) . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 C22 1.530(10) . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 C23 1.514(8) . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
C23 C24 1.536(10) . ? 
C23 H23A 0.9900 . ? 
C23 H23B 0.9900 . ? 
C24 H24A 0.9900 . ? 
C24 H24B 0.9900 . ? 
C25 C26 1.532(8) . ? 
C25 C30 1.532(10) . ? 
C25 H25 1.0000 . ? 
C26 C27 1.544(8) . ? 
C26 H26A 0.9900 . ? 
C26 H26B 0.9900 . ? 
C27 C28 1.515(10) . ? 
C27 H27A 0.9900 . ? 
C27 H27B 0.9900 . ? 
C28 C29 1.520(9) . ? 
C28 H28A 0.9900 . ? 
C28 H28B 0.9900 . ? 
C29 C30 1.533(8) . ? 
C29 H29A 0.9900 . ? 
C29 H29B 0.9900 . ? 
C30 H30A 0.9900 . ? 
C30 H30B 0.9900 . ? 
C31 C32 1.516(9) . ? 
C31 C36 1.533(9) . ? 
C31 H31 1.0000 . ? 
C32 C33 1.549(9) . ? 
C32 H32A 0.9900 . ? 
C32 H32B 0.9900 . ? 
C33 C34 1.532(12) . ? 
C33 H33A 0.9900 . ? 
C33 H33B 0.9900 . ? 
C34 C35 1.493(11) . ? 
C34 H34A 0.9900 . ? 
C34 H34B 0.9900 . ? 
C35 C36 1.538(10) . ? 
C35 H35A 0.9900 . ? 
C35 H35B 0.9900 . ? 
C36 H36A 0.9900 . ? 
C36 H36B 0.9900 . ? 
C37 C42 1.549(8) . ? 
C37 C38 1.550(9) . ? 
C37 H37 1.0000 . ? 
C38 C39 1.545(8) . ? 
C38 H38A 0.9900 . ? 
C38 H38B 0.9900 . ? 
C39 C40 1.522(10) . ? 
C39 H39A 0.9900 . ? 
C39 H39B 0.9900 . ? 
C40 C41 1.487(11) . ? 
C40 H40A 0.9900 . ? 
C40 H40B 0.9900 . ? 
C41 C42 1.544(9) . ? 
C41 H41A 0.9900 . ? 
C41 H41B 0.9900 . ? 
C42 H42A 0.9900 . ? 
C42 H42B 0.9900 . ? 
C43 C44 1.524(10) . ? 
C43 C48 1.557(8) . ? 
C43 H43 1.0000 . ? 
C44 C45 1.531(9) . ? 
C44 H44A 0.9900 . ? 
C44 H44B 0.9900 . ? 
C45 C46 1.515(10) . ? 
C45 H45A 0.9900 . ? 
C45 H45B 0.9900 . ? 
C46 C47 1.531(12) . ? 
C46 H46A 0.9900 . ? 
C46 H46B 0.9900 . ? 
C47 C48 1.526(10) . ? 
C47 H47A 0.9900 . ? 
C47 H47B 0.9900 . ? 
C48 H48A 0.9900 . ? 
C48 H48B 0.9900 . ? 
C49 C54 1.539(9) . ? 
C49 C50 1.558(9) . ? 
C49 H49 1.0000 . ? 
C50 C51 1.527(9) . ? 
C50 H50A 0.9900 . ? 
C50 H50B 0.9900 . ? 
C51 C52 1.520(10) . ? 
C51 H51A 0.9900 . ? 
C51 H51B 0.9900 . ? 
C52 C53 1.534(10) . ? 
C52 H52A 0.9900 . ? 
C52 H52B 0.9900 . ? 
C53 C54 1.544(8) . ? 
C53 H53A 0.9900 . ? 
C53 H53B 0.9900 . ? 
C54 H54A 0.9900 . ? 
C54 H54B 0.9900 . ? 
C55 C56 1.517(11) . ? 
C55 H55A 0.9900 . ? 
C55 H55B 0.9900 . ? 
C56 H56A 0.9800 . ? 
C56 H56B 0.9800 . ? 
C56 H56C 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 
O2 Dy1 O1 175.79(14) . . ? 
O2 Dy1 O5W 93.36(16) . . ? 
O1 Dy1 O5W 86.52(16) . . ? 
O2 Dy1 O4W 92.18(14) . . ? 
O1 Dy1 O4W 91.79(15) . . ? 
O5W Dy1 O4W 72.24(15) . . ? 
O2 Dy1 O2W 91.82(15) . . ? 
O1 Dy1 O2W 85.96(15) . . ? 
O5W Dy1 O2W 145.93(13) . . ? 
O4W Dy1 O2W 141.16(15) . . ? 
O2 Dy1 O1W 86.46(15) . . ? 
O1 Dy1 O1W 89.50(15) . . ? 
O5W Dy1 O1W 72.44(15) . . ? 
O4W Dy1 O1W 144.50(17) . . ? 
O2W Dy1 O1W 74.32(15) . . ? 
O2 Dy1 O3W 89.87(15) . . ? 
O1 Dy1 O3W 92.82(15) . . ? 
O5W Dy1 O3W 141.89(15) . . ? 
O4W Dy1 O3W 69.70(16) . . ? 
O2W Dy1 O3W 71.69(15) . . ? 
O1W Dy1 O3W 145.67(16) . . ? 
O1 P1 C7 109.3(2) . . ? 
O1 P1 C1 108.9(3) . . ? 
C7 P1 C1 109.1(3) . . ? 
O1 P1 C13 108.6(3) . . ? 
C7 P1 C13 110.8(3) . . ? 
C1 P1 C13 110.1(3) . . ? 
O2 P2 C19 109.5(3) . . ? 
O2 P2 C25 107.8(3) . . ? 
C19 P2 C25 110.6(3) . . ? 
O2 P2 C31 110.8(3) . . ? 
C19 P2 C31 110.4(3) . . ? 
C25 P2 C31 107.6(3) . . ? 
O3 P3 C43 108.7(3) . . ? 
O3 P3 C49 111.2(3) . . ? 
C43 P3 C49 108.6(3) . . ? 
O3 P3 C37 108.6(3) . . ? 
C43 P3 C37 109.4(3) . . ? 
C49 P3 C37 110.4(3) . . ? 
P1 O1 Dy1 166.6(3) . . ? 
P2 O2 Dy1 166.8(3) . . ? 
C55 O4 H4C 106.9 . . ? 
Dy1 O1W H1WA 113.4 . . ? 
Dy1 O1W H1WB 131.4 . . ? 
H1WA O1W H1WB 110.1 . . ? 
Dy1 O2W H2WA 120.6 . . ? 
Dy1 O2W H2WB 130.7 . . ? 
H2WA O2W H2WB 107.8 . . ? 
Dy1 O3W H3WA 129.5 . . ? 
Dy1 O3W H3WB 110.8 . . ? 
H3WA O3W H3WB 112.9 . . ? 
Dy1 O4W H4WA 131.6 . . ? 
Dy1 O4W H4WB 111.6 . . ? 
H4WA O4W H4WB 114.5 . . ? 
Dy1 O5W H5WA 125.2 . . ? 
Dy1 O5W H5WB 114.2 . . ? 
H5WA O5W H5WB 113.4 . . ? 
H6WA O6W H6WB 108.5 . . ? 
C6 C1 C2 110.2(5) . . ? 
C6 C1 P1 117.5(5) . . ? 
C2 C1 P1 111.3(4) . . ? 
C6 C1 H1 105.6 . . ? 
C2 C1 H1 105.6 . . ? 
P1 C1 H1 105.6 . . ? 
C3 C2 C1 110.8(5) . . ? 
C3 C2 H2A 109.5 . . ? 
C1 C2 H2A 109.5 . . ? 
C3 C2 H2B 109.5 . . ? 
C1 C2 H2B 109.5 . . ? 
H2A C2 H2B 108.1 . . ? 
C2 C3 C4 111.8(6) . . ? 
C2 C3 H3A 109.3 . . ? 
C4 C3 H3A 109.3 . . ? 
C2 C3 H3B 109.3 . . ? 
C4 C3 H3B 109.3 . . ? 
H3A C3 H3B 107.9 . . ? 
C5 C4 C3 110.5(5) . . ? 
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 112.6(6) . . ? 
C4 C5 H5A 109.1 . . ? 
C6 C5 H5A 109.1 . . ? 
C4 C5 H5B 109.1 . . ? 
C6 C5 H5B 109.1 . . ? 
H5A C5 H5B 107.8 . . ? 
C5 C6 C1 109.3(6) . . ? 
C5 C6 H6A 109.8 . . ? 
C1 C6 H6A 109.8 . . ? 
C5 C6 H6B 109.8 . . ? 
C1 C6 H6B 109.8 . . ? 
H6A C6 H6B 108.3 . . ? 
C12 C7 C8 110.5(5) . . ? 
C12 C7 P1 111.4(4) . . ? 
C8 C7 P1 109.2(5) . . ? 
C12 C7 H7 108.6 . . ? 
C8 C7 H7 108.6 . . ? 
P1 C7 H7 108.6 . . ? 
C9 C8 C7 110.8(6) . . ? 
C9 C8 H8A 109.5 . . ? 
C7 C8 H8A 109.5 . . ? 
C9 C8 H8B 109.5 . . ? 
C7 C8 H8B 109.5 . . ? 
H8A C8 H8B 108.1 . . ? 
C10 C9 C8 111.1(6) . . ? 
C10 C9 H9A 109.4 . . ? 
C8 C9 H9A 109.4 . . ? 
C10 C9 H9B 109.4 . . ? 
C8 C9 H9B 109.4 . . ? 
H9A C9 H9B 108.0 . . ? 
C9 C10 C11 110.2(5) . . ? 
C9 C10 H10A 109.6 . . ? 
C11 C10 H10A 109.6 . . ? 
C9 C10 H10B 109.6 . . ? 
C11 C10 H10B 109.6 . . ? 
H10A C10 H10B 108.1 . . ? 
C10 C11 C12 111.4(6) . . ? 
C10 C11 H11A 109.3 . . ? 
C12 C11 H11A 109.3 . . ? 
C10 C11 H11B 109.3 . . ? 
C12 C11 H11B 109.3 . . ? 
H11A C11 H11B 108.0 . . ? 
C11 C12 C7 111.9(5) . . ? 
C11 C12 H12A 109.2 . . ? 
C7 C12 H12A 109.2 . . ? 
C11 C12 H12B 109.2 . . ? 
C7 C12 H12B 109.2 . . ? 
H12A C12 H12B 107.9 . . ? 
C14 C13 C18 110.9(6) . . ? 
C14 C13 P1 115.0(4) . . ? 
C18 C13 P1 112.7(4) . . ? 
C14 C13 H13 105.8 . . ? 
C18 C13 H13 105.8 . . ? 
P1 C13 H13 105.8 . . ? 
C13 C14 C15 111.1(5) . . ? 
C13 C14 H14A 109.4 . . ? 
C15 C14 H14A 109.4 . . ? 
C13 C14 H14B 109.4 . . ? 
C15 C14 H14B 109.4 . . ? 
H14A C14 H14B 108.0 . . ? 
C16 C15 C14 112.3(5) . . ? 
C16 C15 H15A 109.1 . . ? 
C14 C15 H15A 109.1 . . ? 
C16 C15 H15B 109.1 . . ? 
C14 C15 H15B 109.1 . . ? 
H15A C15 H15B 107.9 . . ? 
C15 C16 C17 111.0(7) . . ? 
C15 C16 H16A 109.4 . . ? 
C17 C16 H16A 109.4 . . ? 
C15 C16 H16B 109.4 . . ? 
C17 C16 H16B 109.4 . . ? 
H16A C16 H16B 108.0 . . ? 
C18 C17 C16 111.2(6) . . ? 
C18 C17 H17A 109.4 . . ? 
C16 C17 H17A 109.4 . . ? 
C18 C17 H17B 109.4 . . ? 
C16 C17 H17B 109.4 . . ? 
H17A C17 H17B 108.0 . . ? 
C17 C18 C13 110.9(6) . . ? 
C17 C18 H18A 109.5 . . ? 
C13 C18 H18A 109.5 . . ? 
C17 C18 H18B 109.5 . . ? 
C13 C18 H18B 109.5 . . ? 
H18A C18 H18B 108.0 . . ? 
C20 C19 C24 109.7(5) . . ? 
C20 C19 P2 110.6(5) . . ? 
C24 C19 P2 111.0(4) . . ? 
C20 C19 H19 108.5 . . ? 
C24 C19 H19 108.5 . . ? 
P2 C19 H19 108.5 . . ? 
C21 C20 C19 111.6(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 . . ? 
C22 C21 C20 110.4(5) . . ? 
C22 C21 H21A 109.6 . . ? 
C20 C21 H21A 109.6 . . ? 
C22 C21 H21B 109.6 . . ? 
C20 C21 H21B 109.6 . . ? 
H21A C21 H21B 108.1 . . ? 
C23 C22 C21 110.9(5) . . ? 
C23 C22 H22A 109.5 . . ? 
C21 C22 H22A 109.5 . . ? 
C23 C22 H22B 109.5 . . ? 
C21 C22 H22B 109.5 . . ? 
H22A C22 H22B 108.1 . . ? 
C22 C23 C24 111.3(6) . . ? 
C22 C23 H23A 109.4 . . ? 
C24 C23 H23A 109.4 . . ? 
C22 C23 H23B 109.4 . . ? 
C24 C23 H23B 109.4 . . ? 
H23A C23 H23B 108.0 . . ? 
C23 C24 C19 111.9(5) . . ? 
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 109.8(5) . . ? 
C26 C25 P2 115.2(4) . . ? 
C30 C25 P2 111.1(5) . . ? 
C26 C25 H25 106.8 . . ? 
C30 C25 H25 106.8 . . ? 
P2 C25 H25 106.8 . . ? 
C25 C26 C27 110.5(5) . . ? 
C25 C26 H26A 109.6 . . ? 
C27 C26 H26A 109.6 . . ? 
C25 C26 H26B 109.6 . . ? 
C27 C26 H26B 109.6 . . ? 
H26A C26 H26B 108.1 . . ? 
C28 C27 C26 110.7(6) . . ? 
C28 C27 H27A 109.5 . . ? 
C26 C27 H27A 109.5 . . ? 
C28 C27 H27B 109.5 . . ? 
C26 C27 H27B 109.5 . . ? 
H27A C27 H27B 108.1 . . ? 
C27 C28 C29 112.1(5) . . ? 
C27 C28 H28A 109.2 . . ? 
C29 C28 H28A 109.2 . . ? 
C27 C28 H28B 109.2 . . ? 
C29 C28 H28B 109.2 . . ? 
H28A C28 H28B 107.9 . . ? 
C28 C29 C30 111.2(6) . . ? 
C28 C29 H29A 109.4 . . ? 
C30 C29 H29A 109.4 . . ? 
C28 C29 H29B 109.4 . . ? 
C30 C29 H29B 109.4 . . ? 
H29A C29 H29B 108.0 . . ? 
C25 C30 C29 111.4(6) . . ? 
C25 C30 H30A 109.3 . . ? 
C29 C30 H30A 109.3 . . ? 
C25 C30 H30B 109.3 . . ? 
C29 C30 H30B 109.3 . . ? 
H30A C30 H30B 108.0 . . ? 
C32 C31 C36 111.5(5) . . ? 
C32 C31 P2 111.3(4) . . ? 
C36 C31 P2 114.8(6) . . ? 
C32 C31 H31 106.2 . . ? 
C36 C31 H31 106.2 . . ? 
P2 C31 H31 106.2 . . ? 
C31 C32 C33 110.2(5) . . ? 
C31 C32 H32A 109.6 . . ? 
C33 C32 H32A 109.6 . . ? 
C31 C32 H32B 109.6 . . ? 
C33 C32 H32B 109.6 . . ? 
H32A C32 H32B 108.1 . . ? 
C34 C33 C32 110.9(8) . . ? 
C34 C33 H33A 109.5 . . ? 
C32 C33 H33A 109.5 . . ? 
C34 C33 H33B 109.5 . . ? 
C32 C33 H33B 109.5 . . ? 
H33A C33 H33B 108.1 . . ? 
C35 C34 C33 111.0(6) . . ? 
C35 C34 H34A 109.4 . . ? 
C33 C34 H34A 109.4 . . ? 
C35 C34 H34B 109.4 . . ? 
C33 C34 H34B 109.4 . . ? 
H34A C34 H34B 108.0 . . ? 
C34 C35 C36 111.2(6) . . ? 
C34 C35 H35A 109.4 . . ? 
C36 C35 H35A 109.4 . . ? 
C34 C35 H35B 109.4 . . ? 
C36 C35 H35B 109.4 . . ? 
H35A C35 H35B 108.0 . . ? 
C31 C36 C35 110.7(7) . . ? 
C31 C36 H36A 109.5 . . ? 
C35 C36 H36A 109.5 . . ? 
C31 C36 H36B 109.5 . . ? 
C35 C36 H36B 109.5 . . ? 
H36A C36 H36B 108.1 . . ? 
C42 C37 C38 110.1(6) . . ? 
C42 C37 P3 109.6(4) . . ? 
C38 C37 P3 109.7(4) . . ? 
C42 C37 H37 109.1 . . ? 
C38 C37 H37 109.1 . . ? 
P3 C37 H37 109.1 . . ? 
C39 C38 C37 112.4(6) . . ? 
C39 C38 H38A 109.1 . . ? 
C37 C38 H38A 109.1 . . ? 
C39 C38 H38B 109.1 . . ? 
C37 C38 H38B 109.1 . . ? 
H38A C38 H38B 107.9 . . ? 
C40 C39 C38 110.6(6) . . ? 
C40 C39 H39A 109.5 . . ? 
C38 C39 H39A 109.5 . . ? 
C40 C39 H39B 109.5 . . ? 
C38 C39 H39B 109.5 . . ? 
H39A C39 H39B 108.1 . . ? 
C41 C40 C39 111.5(7) . . ? 
C41 C40 H40A 109.3 . . ? 
C39 C40 H40A 109.3 . . ? 
C41 C40 H40B 109.3 . . ? 
C39 C40 H40B 109.3 . . ? 
H40A C40 H40B 108.0 . . ? 
C40 C41 C42 111.0(6) . . ? 
C40 C41 H41A 109.4 . . ? 
C42 C41 H41A 109.4 . . ? 
C40 C41 H41B 109.4 . . ? 
C42 C41 H41B 109.4 . . ? 
H41A C41 H41B 108.0 . . ? 
C41 C42 C37 111.9(5) . . ? 
C41 C42 H42A 109.2 . . ? 
C37 C42 H42A 109.2 . . ? 
C41 C42 H42B 109.2 . . ? 
C37 C42 H42B 109.2 . . ? 
H42A C42 H42B 107.9 . . ? 
C44 C43 C48 110.8(6) . . ? 
C44 C43 P3 117.0(4) . . ? 
C48 C43 P3 109.7(4) . . ? 
C44 C43 H43 106.2 . . ? 
C48 C43 H43 106.2 . . ? 
P3 C43 H43 106.2 . . ? 
C43 C44 C45 110.8(5) . . ? 
C43 C44 H44A 109.5 . . ? 
C45 C44 H44A 109.5 . . ? 
C43 C44 H44B 109.5 . . ? 
C45 C44 H44B 109.5 . . ? 
H44A C44 H44B 108.1 . . ? 
C46 C45 C44 110.7(6) . . ? 
C46 C45 H45A 109.5 . . ? 
C44 C45 H45A 109.5 . . ? 
C46 C45 H45B 109.5 . . ? 
C44 C45 H45B 109.5 . . ? 
H45A C45 H45B 108.1 . . ? 
C45 C46 C47 110.8(7) . . ? 
C45 C46 H46A 109.5 . . ? 
C47 C46 H46A 109.5 . . ? 
C45 C46 H46B 109.5 . . ? 
C47 C46 H46B 109.5 . . ? 
H46A C46 H46B 108.1 . . ? 
C48 C47 C46 111.6(6) . . ? 
C48 C47 H47A 109.3 . . ? 
C46 C47 H47A 109.3 . . ? 
C48 C47 H47B 109.3 . . ? 
C46 C47 H47B 109.3 . . ? 
H47A C47 H47B 108.0 . . ? 
C47 C48 C43 110.6(5) . . ? 
C47 C48 H48A 109.5 . . ? 
C43 C48 H48A 109.5 . . ? 
C47 C48 H48B 109.5 . . ? 
C43 C48 H48B 109.5 . . ? 
H48A C48 H48B 108.1 . . ? 
C54 C49 C50 111.1(5) . . ? 
C54 C49 P3 115.4(4) . . ? 
C50 C49 P3 111.0(5) . . ? 
C54 C49 H49 106.2 . . ? 
C50 C49 H49 106.2 . . ? 
P3 C49 H49 106.2 . . ? 
C51 C50 C49 109.8(6) . . ? 
C51 C50 H50A 109.7 . . ? 
C49 C50 H50A 109.7 . . ? 
C51 C50 H50B 109.7 . . ? 
C49 C50 H50B 109.7 . . ? 
H50A C50 H50B 108.2 . . ? 
C52 C51 C50 113.2(6) . . ? 
C52 C51 H51A 108.9 . . ? 
C50 C51 H51A 108.9 . . ? 
C52 C51 H51B 108.9 . . ? 
C50 C51 H51B 108.9 . . ? 
H51A C51 H51B 107.8 . . ? 
C51 C52 C53 110.9(6) . . ? 
C51 C52 H52A 109.5 . . ? 
C53 C52 H52A 109.5 . . ? 
C51 C52 H52B 109.5 . . ? 
C53 C52 H52B 109.5 . . ? 
H52A C52 H52B 108.0 . . ? 
C52 C53 C54 110.6(7) . . ? 
C52 C53 H53A 109.5 . . ? 
C54 C53 H53A 109.5 . . ? 
C52 C53 H53B 109.5 . . ? 
C54 C53 H53B 109.5 . . ? 
H53A C53 H53B 108.1 . . ? 
C49 C54 C53 110.7(5) . . ? 
C49 C54 H54A 109.5 . . ? 
C53 C54 H54A 109.5 . . ? 
C49 C54 H54B 109.5 . . ? 
C53 C54 H54B 109.5 . . ? 
H54A C54 H54B 108.1 . . ? 
O4 C55 C56 111.0(7) . . ? 
O4 C55 H55A 109.4 . . ? 
C56 C55 H55A 109.4 . . ? 
O4 C55 H55B 109.4 . . ? 
C56 C55 H55B 109.4 . . ? 
H55A C55 H55B 108.0 . . ? 
C55 C56 H56A 109.5 . . ? 
C55 C56 H56B 109.5 . . ? 
H56A C56 H56B 109.5 . . ? 
C55 C56 H56C 109.5 . . ? 
H56A C56 H56C 109.5 . . ? 
H56B C56 H56C 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 
O4 H4C Cl3  0.85 2.35 3.179(5) 166.7 . 
O1W H1WA Cl1  0.85 2.21 3.064(5) 177.8 . 
O1W H1WB Cl1  0.85 2.35 3.199(5) 174.2 3_766 
O2W H2WA Cl1  0.85 2.22 3.060(4) 172.4 . 
O2W H2WB Cl2  0.85 2.27 3.076(5) 157.3 . 
O3W H3WB Cl2  0.85 2.16 3.009(5) 172.7 . 
O3W H3WA Cl3  0.85 2.28 3.095(4) 161.4 . 
O4W H4WB Cl3  0.85 2.22 3.053(5) 168.0 . 
O4W H4WA O3  0.85 1.82 2.597(7) 150.5 . 
O5W H5WA O3  0.85 1.85 2.650(6) 157.0 . 
O5W H5WB O6W  0.85 1.84 2.617(9) 151.5 . 
O6W H6WB Cl1  0.85 2.26 3.093(9) 164.9 3_766 
O6W H6WA Cl2  0.85 2.28 3.132(10) 175.0 1_655 
 
_diffrn_measured_fraction_theta_max    0.981 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.981 
_refine_diff_density_max    2.136 
_refine_diff_density_min   -2.278 
_refine_diff_density_rms    0.148 
 
data_DyBr 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C72 H142 Br3 Dy O9 P4' 
_chemical_formula_weight          1677.97
 
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' 
 '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' 
 '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' 
 
_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                    40.4082(15) 
_cell_length_b                    14.2356(7) 
_cell_length_c                    33.0134(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.6630(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      18528.5(14) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     49127
_cell_measurement_theta_min       6.04 
_cell_measurement_theta_max       54.92 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.22 
_exptl_crystal_size_mid           0.17 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.203 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              7016 
_exptl_absorpt_coefficient_mu     2.213 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6429 
_exptl_absorpt_correction_T_max   0.7849 
_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          'rotation target'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Rigaku R-AXIS SPIDE 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             59069 
_diffrn_reflns_av_R_equivalents   0.0747 
_diffrn_reflns_av_sigmaI/netI     0.0777 
_diffrn_reflns_limit_h_min        -48 
_diffrn_reflns_limit_h_max        49 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -39 
_diffrn_reflns_limit_l_max        40 
_diffrn_reflns_theta_min          3.02 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              18082 
_reflns_number_gt                 13424 
_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)+(0.0664P)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     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          18082 
_refine_ls_number_parameters      802 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0755 
_refine_ls_R_factor_gt            0.0545 
_refine_ls_wR_factor_ref          0.1342 
_refine_ls_wR_factor_gt           0.1265 
_refine_ls_goodness_of_fit_ref    1.064 
_refine_ls_restrained_S_all       1.064 
_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 0.145897(5) 0.257052(15) 0.088146(6) 0.02224(7) Uani 1 1 d . . . 
Br1 Br 0.053670(16) 0.05134(5) 0.10124(2) 0.0642(2) Uani 1 1 d . . . 
Br2 Br 0.182610(13) 0.44795(4) -0.014100(16) 0.04303(15) Uani 1 1 d . . . 
Br3 Br 0.232332(15) 0.45619(4) 0.164309(17) 0.04924(16) Uani 1 1 d . . . 
P1 P 0.20133(3) 0.06852(8) 0.06279(3) 0.0231(2) Uani 1 1 d . . . 
P2 P 0.09144(3) 0.45552(8) 0.10727(4) 0.0248(3) Uani 1 1 d . . . 
P3 P 0.16178(3) 0.19492(9) 0.25803(4) 0.0276(3) Uani 1 1 d . . . 
P4 P 0.07279(3) 0.16023(9) -0.06986(4) 0.0266(3) Uani 1 1 d . . . 
O1 O 0.18013(7) 0.1475(2) 0.07505(9) 0.0277(7) Uani 1 1 d . . . 
O2 O 0.11202(7) 0.3694(2) 0.10140(9) 0.0285(7) Uani 1 1 d . . . 
O3 O 0.15510(8) 0.2032(3) 0.21145(9) 0.0360(8) Uani 1 1 d . . . 
O4 O 0.09752(7) 0.1726(2) -0.02896(9) 0.0302(7) Uani 1 1 d . . . 
O1W O 0.12485(8) 0.1617(2) 0.13549(10) 0.0342(8) Uani 1 1 d . . . 
H1WA H 0.1063 0.1323 0.1338 0.041 Uiso 1 1 d R . . 
H1WB H 0.1348 0.1752 0.1603 0.041 Uiso 1 1 d R . . 
O2W O 0.09995(8) 0.1685(2) 0.05186(9) 0.0360(8) Uani 1 1 d . . . 
H2WA H 0.0889 0.1213 0.0576 0.043 Uiso 1 1 d R . . 
H2WB H 0.0991 0.1701 0.0259 0.043 Uiso 1 1 d R . . 
O3W O 0.13467(8) 0.3018(2) 0.01779(9) 0.0297(7) Uani 1 1 d . . . 
H3WA H 0.1486 0.3254 0.0047 0.036 Uiso 1 1 d R . . 
H3WB H 0.1227 0.2602 0.0028 0.036 Uiso 1 1 d R . . 
O4W O 0.18555(8) 0.3739(2) 0.08036(10) 0.0364(8) Uani 1 1 d . . . 
H4WA H 0.1998 0.4073 0.0971 0.044 Uiso 1 1 d R . . 
H4WB H 0.1832 0.3893 0.0550 0.044 Uiso 1 1 d R . . 
O5W O 0.18151(8) 0.2806(2) 0.15332(9) 0.0301(7) Uani 1 1 d . . . 
H5WA H 0.1945 0.3266 0.1622 0.036 Uiso 1 1 d R . . 
H5WB H 0.1730 0.2554 0.1720 0.036 Uiso 1 1 d R . . 
C1 C 0.19913(11) 0.0772(3) 0.00727(13) 0.0269(10) Uani 1 1 d . . . 
H1 H 0.1748 0.0692 -0.0069 0.032 Uiso 1 1 calc R . . 
C2 C 0.21906(13) 0.0014(4) -0.00985(14) 0.0373(12) Uani 1 1 d . . . 
H2A H 0.2434 0.0062 0.0038 0.045 Uiso 1 1 calc R . . 
H2B H 0.2109 -0.0614 -0.0036 0.045 Uiso 1 1 calc R . . 
C3 C 0.21488(15) 0.0123(4) -0.05644(16) 0.0489(15) Uani 1 1 d . . . 
H3A H 0.2292 -0.0346 -0.0665 0.059 Uiso 1 1 calc R . . 
H3B H 0.1910 -0.0002 -0.0703 0.059 Uiso 1 1 calc R . . 
C4 C 0.22459(13) 0.1100(5) -0.06811(16) 0.0500(16) Uani 1 1 d . . . 
H4A H 0.2202 0.1154 -0.0987 0.060 Uiso 1 1 calc R . . 
H4B H 0.2491 0.1201 -0.0569 0.060 Uiso 1 1 calc R . . 
C5 C 0.20448(13) 0.1846(4) -0.05108(15) 0.0427(13) Uani 1 1 d . . . 
H5A H 0.1801 0.1780 -0.0641 0.051 Uiso 1 1 calc R . . 
H5B H 0.2119 0.2477 -0.0580 0.051 Uiso 1 1 calc R . . 
C6 C 0.20970(12) 0.1750(4) -0.00387(15) 0.0352(12) Uani 1 1 d . . . 
H6A H 0.2339 0.1857 0.0093 0.042 Uiso 1 1 calc R . . 
H6B H 0.1960 0.2230 0.0068 0.042 Uiso 1 1 calc R . . 
C7 C 0.24549(10) 0.0800(3) 0.09080(13) 0.0245(10) Uani 1 1 d . . . 
H7 H 0.2578 0.1125 0.0716 0.029 Uiso 1 1 calc R . . 
C8 C 0.24864(12) 0.1432(4) 0.12893(15) 0.0360(12) Uani 1 1 d . . . 
H8A H 0.2360 0.1149 0.1484 0.043 Uiso 1 1 calc R . . 
H8B H 0.2385 0.2053 0.1203 0.043 Uiso 1 1 calc R . . 
C9 C 0.28611(12) 0.1561(4) 0.15096(16) 0.0421(13) Uani 1 1 d . . . 
H9A H 0.2981 0.1908 0.1325 0.050 Uiso 1 1 calc R . . 
H9B H 0.2874 0.1941 0.1764 0.050 Uiso 1 1 calc R . . 
C10 C 0.30362(13) 0.0627(4) 0.16254(15) 0.0401(13) Uani 1 1 d . . . 
H10A H 0.3279 0.0737 0.1752 0.048 Uiso 1 1 calc R . . 
H10B H 0.2933 0.0309 0.1834 0.048 Uiso 1 1 calc R . . 
C11 C 0.30069(12) 0.0002(4) 0.12486(16) 0.0395(12) Uani 1 1 d . . . 
H11A H 0.3112 -0.0615 0.1337 0.047 Uiso 1 1 calc R . . 
H11B H 0.3133 0.0289 0.1055 0.047 Uiso 1 1 calc R . . 
C12 C 0.26358(11) -0.0149(4) 0.10216(15) 0.0333(11) Uani 1 1 d . . . 
H12A H 0.2516 -0.0511 0.1202 0.040 Uiso 1 1 calc R . . 
H12B H 0.2629 -0.0518 0.0766 0.040 Uiso 1 1 calc R . . 
C13 C 0.18351(10) -0.0426(3) 0.07469(13) 0.0238(9) Uani 1 1 d . . . 
H13 H 0.1999 -0.0938 0.0722 0.029 Uiso 1 1 calc R . . 
C14 C 0.17868(12) -0.0411(3) 0.11956(14) 0.0313(11) Uani 1 1 d . . . 
H14A H 0.1639 0.0123 0.1231 0.038 Uiso 1 1 calc R . . 
H14B H 0.2009 -0.0318 0.1388 0.038 Uiso 1 1 calc R . . 
C15 C 0.16272(12) -0.1332(4) 0.13037(15) 0.0368(12) Uani 1 1 d . . . 
H15A H 0.1589 -0.1294 0.1589 0.044 Uiso 1 1 calc R . . 
H15B H 0.1784 -0.1861 0.1292 0.044 Uiso 1 1 calc R . . 
C16 C 0.12877(13) -0.1509(4) 0.09961(16) 0.0443(14) Uani 1 1 d . . . 
H16A H 0.1191 -0.2114 0.1064 0.053 Uiso 1 1 calc R . . 
H16B H 0.1126 -0.1004 0.1024 0.053 Uiso 1 1 calc R . . 
C17 C 0.13350(13) -0.1538(4) 0.05497(16) 0.0445(14) Uani 1 1 d . . . 
H17A H 0.1482 -0.2076 0.0516 0.053 Uiso 1 1 calc R . . 
H17B H 0.1112 -0.1630 0.0357 0.053 Uiso 1 1 calc R . . 
C18 C 0.14941(12) -0.0634(4) 0.04411(15) 0.0336(11) Uani 1 1 d . . . 
H18A H 0.1336 -0.0107 0.0447 0.040 Uiso 1 1 calc R . . 
H18B H 0.1533 -0.0682 0.0156 0.040 Uiso 1 1 calc R . . 
C19 C 0.07976(11) 0.5189(3) 0.05848(13) 0.0287(10) Uani 1 1 d . . . 
H19 H 0.0631 0.5690 0.0613 0.034 Uiso 1 1 calc R . . 
C20 C 0.11109(11) 0.5658(3) 0.04708(14) 0.0310(11) Uani 1 1 d . . . 
H20A H 0.1204 0.6137 0.0682 0.037 Uiso 1 1 calc R . . 
H20B H 0.1288 0.5177 0.0473 0.037 Uiso 1 1 calc R . . 
C21 C 0.10200(12) 0.6120(4) 0.00432(15) 0.0352(12) Uani 1 1 d . . . 
H21A H 0.0860 0.6645 0.0050 0.042 Uiso 1 1 calc R . . 
H21B H 0.1228 0.6384 -0.0026 0.042 Uiso 1 1 calc R . . 
C22 C 0.08597(12) 0.5425(4) -0.02894(15) 0.0353(12) Uani 1 1 d . . . 
H22A H 0.1025 0.4923 -0.0311 0.042 Uiso 1 1 calc R . . 
H22B H 0.0798 0.5748 -0.0561 0.042 Uiso 1 1 calc R . . 
C23 C 0.05413(12) 0.4989(4) -0.01843(15) 0.0343(11) Uani 1 1 d . . . 
H23A H 0.0371 0.5487 -0.0181 0.041 Uiso 1 1 calc R . . 
H23B H 0.0442 0.4528 -0.0401 0.041 Uiso 1 1 calc R . . 
C24 C 0.06268(12) 0.4503(4) 0.02368(14) 0.0322(11) Uani 1 1 d . . . 
H24A H 0.0781 0.3969 0.0225 0.039 Uiso 1 1 calc R . . 
H24B H 0.0416 0.4250 0.0302 0.039 Uiso 1 1 calc R . . 
C25 C 0.05340(11) 0.4196(3) 0.12475(14) 0.0297(11) Uani 1 1 d . . . 
H25 H 0.0592 0.4241 0.1557 0.036 Uiso 1 1 calc R . . 
C26 C 0.04498(12) 0.3167(4) 0.11463(17) 0.0378(12) Uani 1 1 d . . . 
H26A H 0.0649 0.2772 0.1266 0.045 Uiso 1 1 calc R . . 
H26B H 0.0396 0.3077 0.0842 0.045 Uiso 1 1 calc R . . 
C27 C 0.01459(14) 0.2859(4) 0.13232(19) 0.0486(14) Uani 1 1 d . . . 
H27A H 0.0088 0.2198 0.1244 0.058 Uiso 1 1 calc R . . 
H27B H 0.0208 0.2893 0.1630 0.058 Uiso 1 1 calc R . . 
C28 C -0.01597(12) 0.3476(4) 0.11632(17) 0.0440(14) Uani 1 1 d . . . 
H28A H -0.0229 0.3417 0.0857 0.053 Uiso 1 1 calc R . . 
H28B H -0.0351 0.3263 0.1283 0.053 Uiso 1 1 calc R . . 
C29 C -0.00807(12) 0.4491(4) 0.12778(17) 0.0412(13) Uani 1 1 d . . . 
H29A H -0.0025 0.4556 0.1584 0.049 Uiso 1 1 calc R . . 
H29B H -0.0283 0.4882 0.1167 0.049 Uiso 1 1 calc R . . 
C30 C 0.02233(11) 0.4843(4) 0.10995(16) 0.0346(12) Uani 1 1 d . . . 
H30A H 0.0159 0.4844 0.0792 0.042 Uiso 1 1 calc R . . 
H30B H 0.0282 0.5494 0.1194 0.042 Uiso 1 1 calc R . . 
C31 C 0.11683(11) 0.5302(3) 0.14671(14) 0.0281(10) Uani 1 1 d . . . 
H31 H 0.1372 0.5495 0.1362 0.034 Uiso 1 1 calc R . . 
C32 C 0.12970(12) 0.4758(3) 0.18711(14) 0.0331(11) Uani 1 1 d . . . 
H32A H 0.1420 0.4190 0.1814 0.040 Uiso 1 1 calc R . . 
H32B H 0.1102 0.4554 0.1986 0.040 Uiso 1 1 calc R . . 
C33 C 0.15341(13) 0.5376(4) 0.21898(15) 0.0376(12) Uani 1 1 d . . . 
H33A H 0.1607 0.5026 0.2453 0.045 Uiso 1 1 calc R . . 
H33B H 0.1739 0.5531 0.2085 0.045 Uiso 1 1 calc R . . 
C34 C 0.13574(13) 0.6276(4) 0.22692(15) 0.0391(12) Uani 1 1 d . . . 
H34A H 0.1165 0.6123 0.2399 0.047 Uiso 1 1 calc R . . 
H34B H 0.1518 0.6676 0.2465 0.047 Uiso 1 1 calc R . . 
C35 C 0.12272(14) 0.6812(4) 0.18692(16) 0.0418(13) Uani 1 1 d . . . 
H35A H 0.1421 0.7015 0.1753 0.050 Uiso 1 1 calc R . . 
H35B H 0.1105 0.7381 0.1929 0.050 Uiso 1 1 calc R . . 
C36 C 0.09883(12) 0.6204(3) 0.15502(14) 0.0318(11) Uani 1 1 d . . . 
H36A H 0.0784 0.6044 0.1656 0.038 Uiso 1 1 calc R . . 
H36B H 0.0915 0.6559 0.1288 0.038 Uiso 1 1 calc R . . 
C37 C 0.20585(11) 0.2243(3) 0.28025(14) 0.0298(11) Uani 1 1 d . . . 
H37 H 0.2108 0.2088 0.3105 0.036 Uiso 1 1 calc R . . 
C38 C 0.22888(11) 0.1634(4) 0.25930(15) 0.0359(12) Uani 1 1 d . . . 
H38A H 0.2217 0.1704 0.2288 0.043 Uiso 1 1 calc R . . 
H38B H 0.2262 0.0966 0.2662 0.043 Uiso 1 1 calc R . . 
C39 C 0.26656(12) 0.1916(4) 0.27348(17) 0.0455(14) Uani 1 1 d . . . 
H39A H 0.2746 0.1760 0.3032 0.055 Uiso 1 1 calc R . . 
H39B H 0.2802 0.1550 0.2576 0.055 Uiso 1 1 calc R . . 
C40 C 0.27166(13) 0.2954(4) 0.26714(17) 0.0466(14) Uani 1 1 d . . . 
H40A H 0.2656 0.3100 0.2371 0.056 Uiso 1 1 calc R . . 
H40B H 0.2959 0.3115 0.2776 0.056 Uiso 1 1 calc R . . 
C41 C 0.24991(13) 0.3543(4) 0.28974(18) 0.0455(14) Uani 1 1 d . . . 
H41A H 0.2572 0.3436 0.3200 0.055 Uiso 1 1 calc R . . 
H41B H 0.2531 0.4217 0.2843 0.055 Uiso 1 1 calc R . . 
C42 C 0.21253(12) 0.3292(4) 0.27541(15) 0.0341(11) Uani 1 1 d . . . 
H42A H 0.2047 0.3470 0.2459 0.041 Uiso 1 1 calc R . . 
H42B H 0.1992 0.3658 0.2918 0.041 Uiso 1 1 calc R . . 
C43 C 0.13452(12) 0.2786(4) 0.27649(16) 0.0367(12) Uani 1 1 d . . . 
H43 H 0.1425 0.3425 0.2705 0.044 Uiso 1 1 calc R . . 
C44 C 0.09751(14) 0.2703(4) 0.2517(2) 0.0523(16) Uani 1 1 d . . . 
H44A H 0.0969 0.2751 0.2217 0.063 Uiso 1 1 calc R . . 
H44B H 0.0883 0.2082 0.2570 0.063 Uiso 1 1 calc R . . 
C45 C 0.07561(15) 0.3478(5) 0.2642(2) 0.0651(19) Uani 1 1 d . . . 
H45A H 0.0833 0.4094 0.2559 0.078 Uiso 1 1 calc R . . 
H45B H 0.0517 0.3386 0.2494 0.078 Uiso 1 1 calc R . . 
C46 C 0.07754(17) 0.3478(5) 0.3106(2) 0.067(2) Uani 1 1 d . . . 
H46A H 0.0645 0.4019 0.3177 0.081 Uiso 1 1 calc R . . 
H46B H 0.0669 0.2897 0.3182 0.081 Uiso 1 1 calc R . . 
C47 C 0.11348(17) 0.3537(5) 0.3355(2) 0.0636(19) Uani 1 1 d . . . 
H47A H 0.1135 0.3482 0.3654 0.076 Uiso 1 1 calc R . . 
H47B H 0.1231 0.4158 0.3309 0.076 Uiso 1 1 calc R . . 
C48 C 0.13568(15) 0.2759(4) 0.32329(17) 0.0445(14) Uani 1 1 d . . . 
H48A H 0.1276 0.2140 0.3307 0.053 Uiso 1 1 calc R . . 
H48B H 0.1594 0.2841 0.3389 0.053 Uiso 1 1 calc R . . 
C49 C 0.15151(12) 0.0780(3) 0.27352(14) 0.0313(11) Uani 1 1 d . . . 
H49 H 0.1269 0.0789 0.2740 0.038 Uiso 1 1 calc R . . 
C50 C 0.15577(14) 0.0027(4) 0.24136(16) 0.0404(13) Uani 1 1 d . . . 
H50A H 0.1421 0.0206 0.2137 0.049 Uiso 1 1 calc R . . 
H50B H 0.1799 -0.0001 0.2394 0.049 Uiso 1 1 calc R . . 
C51 C 0.14450(13) -0.0943(4) 0.25331(16) 0.0407(13) Uani 1 1 d . . . 
H51A H 0.1198 -0.0934 0.2521 0.049 Uiso 1 1 calc R . . 
H51B H 0.1489 -0.1415 0.2331 0.049 Uiso 1 1 calc R . . 
C52 C 0.16308(14) -0.1224(4) 0.29645(17) 0.0448(14) Uani 1 1 d . . . 
H52A H 0.1876 -0.1290 0.2971 0.054 Uiso 1 1 calc R . . 
H52B H 0.1545 -0.1840 0.3037 0.054 Uiso 1 1 calc R . . 
C53 C 0.15798(13) -0.0491(4) 0.32809(16) 0.0389(12) Uani 1 1 d . . . 
H53A H 0.1706 -0.0681 0.3561 0.047 Uiso 1 1 calc R . . 
H53B H 0.1336 -0.0451 0.3285 0.047 Uiso 1 1 calc R . . 
C54 C 0.17053(12) 0.0470(3) 0.31723(14) 0.0339(11) Uani 1 1 d . . . 
H54A H 0.1952 0.0438 0.3182 0.041 Uiso 1 1 calc R . . 
H54B H 0.1669 0.0939 0.3379 0.041 Uiso 1 1 calc R . . 
C55 C 0.06902(12) 0.0365(3) -0.08314(14) 0.0310(11) Uani 1 1 d . . . 
H55 H 0.0508 0.0289 -0.1088 0.037 Uiso 1 1 calc R . . 
C56 C 0.10212(13) -0.0017(4) -0.09177(16) 0.0426(13) Uani 1 1 d . . . 
H56A H 0.1207 0.0092 -0.0672 0.051 Uiso 1 1 calc R . . 
H56B H 0.1077 0.0328 -0.1155 0.051 Uiso 1 1 calc R . . 
C57 C 0.09977(17) -0.1074(4) -0.10178(18) 0.0564(16) Uani 1 1 d . . . 
H57A H 0.0830 -0.1176 -0.1281 0.068 Uiso 1 1 calc R . . 
H57B H 0.1221 -0.1301 -0.1056 0.068 Uiso 1 1 calc R . . 
C58 C 0.08943(15) -0.1631(4) -0.06753(19) 0.0492(14) Uani 1 1 d . . . 
H58A H 0.1076 -0.1597 -0.0420 0.059 Uiso 1 1 calc R . . 
H58B H 0.0863 -0.2299 -0.0759 0.059 Uiso 1 1 calc R . . 
C59 C 0.05632(14) -0.1249(4) -0.05842(19) 0.0482(14) Uani 1 1 d . . . 
H59A H 0.0376 -0.1348 -0.0830 0.058 Uiso 1 1 calc R . . 
H59B H 0.0508 -0.1601 -0.0349 0.058 Uiso 1 1 calc R . . 
C60 C 0.05892(12) -0.0205(3) -0.04781(16) 0.0350(12) Uani 1 1 d . . . 
H60A H 0.0761 -0.0110 -0.0217 0.042 Uiso 1 1 calc R . . 
H60B H 0.0368 0.0022 -0.0434 0.042 Uiso 1 1 calc R . . 
C61 C 0.03133(11) 0.2092(4) -0.06871(14) 0.0295(10) Uani 1 1 d . . . 
H61 H 0.0316 0.2756 -0.0785 0.035 Uiso 1 1 calc R . . 
C62 C 0.00115(11) 0.1602(4) -0.09858(15) 0.0348(12) Uani 1 1 d . . . 
H62A H 0.0052 0.1601 -0.1271 0.042 Uiso 1 1 calc R . . 
H62B H -0.0005 0.0942 -0.0899 0.042 Uiso 1 1 calc R . . 
C63 C -0.03200(12) 0.2110(4) -0.09831(18) 0.0425(13) Uani 1 1 d . . . 
H63A H -0.0510 0.1773 -0.1165 0.051 Uiso 1 1 calc R . . 
H63B H -0.0311 0.2753 -0.1094 0.051 Uiso 1 1 calc R . . 
C64 C -0.03831(13) 0.2164(4) -0.05443(19) 0.0469(14) Uani 1 1 d . . . 
H64A H -0.0412 0.1522 -0.0443 0.056 Uiso 1 1 calc R . . 
H64B H -0.0595 0.2517 -0.0550 0.056 Uiso 1 1 calc R . . 
C65 C -0.00894(13) 0.2648(4) -0.02474(18) 0.0422(13) Uani 1 1 d . . . 
H65A H -0.0132 0.2646 0.0037 0.051 Uiso 1 1 calc R . . 
H65B H -0.0074 0.3310 -0.0334 0.051 Uiso 1 1 calc R . . 
C66 C 0.02499(12) 0.2142(4) -0.02449(16) 0.0392(12) Uani 1 1 d . . . 
H66A H 0.0438 0.2486 -0.0062 0.047 Uiso 1 1 calc R . . 
H66B H 0.0243 0.1499 -0.0133 0.047 Uiso 1 1 calc R . . 
C67 C 0.08839(13) 0.2232(3) -0.11023(15) 0.0326(11) Uani 1 1 d . . . 
H67 H 0.1102 0.1923 -0.1123 0.039 Uiso 1 1 calc R . . 
C68 C 0.09726(14) 0.3250(4) -0.09652(16) 0.0430(13) Uani 1 1 d . . . 
H68A H 0.1136 0.3252 -0.0694 0.052 Uiso 1 1 calc R . . 
H68B H 0.0765 0.3582 -0.0931 0.052 Uiso 1 1 calc R . . 
C69 C 0.11271(14) 0.3766(5) -0.12889(17) 0.0519(15) Uani 1 1 d . . . 
H69A H 0.1170 0.4430 -0.1204 0.062 Uiso 1 1 calc R . . 
H69B H 0.1347 0.3474 -0.1301 0.062 Uiso 1 1 calc R . . 
C70 C 0.08943(16) 0.3728(5) -0.17120(18) 0.0575(17) Uani 1 1 d . . . 
H70A H 0.1004 0.4046 -0.1915 0.069 Uiso 1 1 calc R . . 
H70B H 0.0682 0.4069 -0.1706 0.069 Uiso 1 1 calc R . . 
C71 C 0.08116(18) 0.2727(5) -0.18480(19) 0.0586(17) Uani 1 1 d . . . 
H71A H 0.1022 0.2405 -0.1880 0.070 Uiso 1 1 calc R . . 
H71B H 0.0651 0.2727 -0.2122 0.070 Uiso 1 1 calc R . . 
C72 C 0.06534(14) 0.2184(4) -0.15332(15) 0.0404(13) Uani 1 1 d . . . 
H72A H 0.0429 0.2457 -0.1526 0.048 Uiso 1 1 calc R . . 
H72B H 0.0619 0.1519 -0.1621 0.048 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 2.189(3) . ? 
Dy1 O2 2.210(3) . ? 
Dy1 O5W 2.336(3) . ? 
Dy1 O2W 2.344(3) . ? 
Dy1 O3W 2.355(3) . ? 
Dy1 O4W 2.362(3) . ? 
Dy1 O1W 2.365(3) . ? 
P1 O1 1.521(3) . ? 
P1 C13 1.816(4) . ? 
P1 C1 1.820(4) . ? 
P1 C7 1.828(4) . ? 
P2 O2 1.518(3) . ? 
P2 C31 1.814(5) . ? 
P2 C19 1.816(5) . ? 
P2 C25 1.829(4) . ? 
P3 O3 1.507(3) . ? 
P3 C43 1.816(5) . ? 
P3 C49 1.816(5) . ? 
P3 C37 1.819(5) . ? 
P4 O4 1.504(3) . ? 
P4 C55 1.814(5) . ? 
P4 C61 1.823(4) . ? 
P4 C67 1.829(5) . ? 
O1W H1WA 0.8499 . ? 
O1W H1WB 0.8500 . ? 
O2W H2WA 0.8501 . ? 
O2W H2WB 0.8499 . ? 
O3W H3WA 0.8501 . ? 
O3W H3WB 0.8499 . ? 
O4W H4WA 0.8500 . ? 
O4W H4WB 0.8500 . ? 
O5W H5WA 0.8499 . ? 
O5W H5WB 0.8501 . ? 
C1 C6 1.525(7) . ? 
C1 C2 1.527(6) . ? 
C1 H1 1.0000 . ? 
C2 C3 1.518(7) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C4 1.517(8) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 C5 1.519(8) . ? 
C4 H4A 0.9900 . ? 
C4 H4B 0.9900 . ? 
C5 C6 1.532(6) . ? 
C5 H5A 0.9900 . ? 
C5 H5B 0.9900 . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C7 C8 1.530(6) . ? 
C7 C12 1.543(6) . ? 
C7 H7 1.0000 . ? 
C8 C9 1.540(6) . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C9 C10 1.515(7) . ? 
C9 H9A 0.9900 . ? 
C9 H9B 0.9900 . ? 
C10 C11 1.513(7) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 C12 1.537(6) . ? 
C11 H11A 0.9900 . ? 
C11 H11B 0.9900 . ? 
C12 H12A 0.9900 . ? 
C12 H12B 0.9900 . ? 
C13 C14 1.536(6) . ? 
C13 C18 1.548(6) . ? 
C13 H13 1.0000 . ? 
C14 C15 1.537(6) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 C16 1.538(7) . ? 
C15 H15A 0.9900 . ? 
C15 H15B 0.9900 . ? 
C16 C17 1.528(7) . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 C18 1.516(7) . ? 
C17 H17A 0.9900 . ? 
C17 H17B 0.9900 . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 C20 1.549(6) . ? 
C19 C24 1.550(6) . ? 
C19 H19 1.0000 . ? 
C20 C21 1.528(6) . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 C22 1.515(7) . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 C23 1.535(6) . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
C23 C24 1.524(6) . ? 
C23 H23A 0.9900 . ? 
C23 H23B 0.9900 . ? 
C24 H24A 0.9900 . ? 
C24 H24B 0.9900 . ? 
C25 C26 1.524(7) . ? 
C25 C30 1.547(6) . ? 
C25 H25 1.0000 . ? 
C26 C27 1.535(7) . ? 
C26 H26A 0.9900 . ? 
C26 H26B 0.9900 . ? 
C27 C28 1.513(8) . ? 
C27 H27A 0.9900 . ? 
C27 H27B 0.9900 . ? 
C28 C29 1.510(7) . ? 
C28 H28A 0.9900 . ? 
C28 H28B 0.9900 . ? 
C29 C30 1.557(6) . ? 
C29 H29A 0.9900 . ? 
C29 H29B 0.9900 . ? 
C30 H30A 0.9900 . ? 
C30 H30B 0.9900 . ? 
C31 C36 1.530(6) . ? 
C31 C32 1.531(6) . ? 
C31 H31 1.0000 . ? 
C32 C33 1.535(6) . ? 
C32 H32A 0.9900 . ? 
C32 H32B 0.9900 . ? 
C33 C34 1.517(7) . ? 
C33 H33A 0.9900 . ? 
C33 H33B 0.9900 . ? 
C34 C35 1.516(7) . ? 
C34 H34A 0.9900 . ? 
C34 H34B 0.9900 . ? 
C35 C36 1.531(7) . ? 
C35 H35A 0.9900 . ? 
C35 H35B 0.9900 . ? 
C36 H36A 0.9900 . ? 
C36 H36B 0.9900 . ? 
C37 C42 1.532(7) . ? 
C37 C38 1.542(6) . ? 
C37 H37 1.0000 . ? 
C38 C39 1.544(6) . ? 
C38 H38A 0.9900 . ? 
C38 H38B 0.9900 . ? 
C39 C40 1.513(8) . ? 
C39 H39A 0.9900 . ? 
C39 H39B 0.9900 . ? 
C40 C41 1.523(7) . ? 
C40 H40A 0.9900 . ? 
C40 H40B 0.9900 . ? 
C41 C42 1.523(6) . ? 
C41 H41A 0.9900 . ? 
C41 H41B 0.9900 . ? 
C42 H42A 0.9900 . ? 
C42 H42B 0.9900 . ? 
C43 C48 1.536(7) . ? 
C43 C44 1.544(7) . ? 
C43 H43 1.0000 . ? 
C44 C45 1.526(8) . ? 
C44 H44A 0.9900 . ? 
C44 H44B 0.9900 . ? 
C45 C46 1.515(9) . ? 
C45 H45A 0.9900 . ? 
C45 H45B 0.9900 . ? 
C46 C47 1.506(9) . ? 
C46 H46A 0.9900 . ? 
C46 H46B 0.9900 . ? 
C47 C48 1.534(7) . ? 
C47 H47A 0.9900 . ? 
C47 H47B 0.9900 . ? 
C48 H48A 0.9900 . ? 
C48 H48B 0.9900 . ? 
C49 C54 1.543(6) . ? 
C49 C50 1.544(7) . ? 
C49 H49 1.0000 . ? 
C50 C51 1.533(7) . ? 
C50 H50A 0.9900 . ? 
C50 H50B 0.9900 . ? 
C51 C52 1.511(7) . ? 
C51 H51A 0.9900 . ? 
C51 H51B 0.9900 . ? 
C52 C53 1.522(7) . ? 
C52 H52A 0.9900 . ? 
C52 H52B 0.9900 . ? 
C53 C54 1.528(7) . ? 
C53 H53A 0.9900 . ? 
C53 H53B 0.9900 . ? 
C54 H54A 0.9900 . ? 
C54 H54B 0.9900 . ? 
C55 C56 1.527(6) . ? 
C55 C60 1.548(6) . ? 
C55 H55 1.0000 . ? 
C56 C57 1.539(8) . ? 
C56 H56A 0.9900 . ? 
C56 H56B 0.9900 . ? 
C57 C58 1.513(8) . ? 
C57 H57A 0.9900 . ? 
C57 H57B 0.9900 . ? 
C58 C59 1.534(8) . ? 
C58 H58A 0.9900 . ? 
C58 H58B 0.9900 . ? 
C59 C60 1.524(7) . ? 
C59 H59A 0.9900 . ? 
C59 H59B 0.9900 . ? 
C60 H60A 0.9900 . ? 
C60 H60B 0.9900 . ? 
C61 C66 1.538(6) . ? 
C61 C62 1.555(6) . ? 
C61 H61 1.0000 . ? 
C62 C63 1.524(6) . ? 
C62 H62A 0.9900 . ? 
C62 H62B 0.9900 . ? 
C63 C64 1.527(8) . ? 
C63 H63A 0.9900 . ? 
C63 H63B 0.9900 . ? 
C64 C65 1.527(7) . ? 
C64 H64A 0.9900 . ? 
C64 H64B 0.9900 . ? 
C65 C66 1.547(7) . ? 
C65 H65A 0.9900 . ? 
C65 H65B 0.9900 . ? 
C66 H66A 0.9900 . ? 
C66 H66B 0.9900 . ? 
C67 C72 1.522(7) . ? 
C67 C68 1.537(7) . ? 
C67 H67 1.0000 . ? 
C68 C69 1.537(6) . ? 
C68 H68A 0.9900 . ? 
C68 H68B 0.9900 . ? 
C69 C70 1.504(8) . ? 
C69 H69A 0.9900 . ? 
C69 H69B 0.9900 . ? 
C70 C71 1.510(8) . ? 
C70 H70A 0.9900 . ? 
C70 H70B 0.9900 . ? 
C71 C72 1.542(7) . ? 
C71 H71A 0.9900 . ? 
C71 H71B 0.9900 . ? 
C72 H72A 0.9900 . ? 
C72 H72B 0.9900 . ? 
 
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 O2 179.04(11) . . ? 
O1 Dy1 O5W 89.75(11) . . ? 
O2 Dy1 O5W 89.84(11) . . ? 
O1 Dy1 O2W 88.85(12) . . ? 
O2 Dy1 O2W 91.99(12) . . ? 
O5W Dy1 O2W 143.78(10) . . ? 
O1 Dy1 O3W 89.50(11) . . ? 
O2 Dy1 O3W 90.33(11) . . ? 
O5W Dy1 O3W 144.74(11) . . ? 
O2W Dy1 O3W 71.44(11) . . ? 
O1 Dy1 O4W 90.39(12) . . ? 
O2 Dy1 O4W 88.66(12) . . ? 
O5W Dy1 O4W 72.76(11) . . ? 
O2W Dy1 O4W 143.43(11) . . ? 
O3W Dy1 O4W 71.99(11) . . ? 
O1 Dy1 O1W 93.21(11) . . ? 
O2 Dy1 O1W 87.50(11) . . ? 
O5W Dy1 O1W 73.24(11) . . ? 
O2W Dy1 O1W 70.71(11) . . ? 
O3W Dy1 O1W 141.98(11) . . ? 
O4W Dy1 O1W 145.78(11) . . ? 
O1 P1 C13 108.25(19) . . ? 
O1 P1 C1 108.15(19) . . ? 
C13 P1 C1 110.1(2) . . ? 
O1 P1 C7 110.08(19) . . ? 
C13 P1 C7 111.0(2) . . ? 
C1 P1 C7 109.28(19) . . ? 
O2 P2 C31 109.0(2) . . ? 
O2 P2 C19 109.3(2) . . ? 
C31 P2 C19 110.0(2) . . ? 
O2 P2 C25 109.6(2) . . ? 
C31 P2 C25 108.6(2) . . ? 
C19 P2 C25 110.2(2) . . ? 
O3 P3 C43 107.8(2) . . ? 
O3 P3 C49 111.0(2) . . ? 
C43 P3 C49 108.3(2) . . ? 
O3 P3 C37 109.5(2) . . ? 
C43 P3 C37 109.0(2) . . ? 
C49 P3 C37 111.1(2) . . ? 
O4 P4 C55 109.6(2) . . ? 
O4 P4 C61 111.7(2) . . ? 
C55 P4 C61 110.4(2) . . ? 
O4 P4 C67 109.2(2) . . ? 
C55 P4 C67 108.9(2) . . ? 
C61 P4 C67 107.0(2) . . ? 
P1 O1 Dy1 174.8(2) . . ? 
P2 O2 Dy1 172.0(2) . . ? 
Dy1 O1W H1WA 132.7 . . ? 
Dy1 O1W H1WB 110.1 . . ? 
H1WA O1W H1WB 113.5 . . ? 
Dy1 O2W H2WA 134.9 . . ? 
Dy1 O2W H2WB 110.6 . . ? 
H2WA O2W H2WB 109.7 . . ? 
Dy1 O3W H3WA 127.0 . . ? 
Dy1 O3W H3WB 110.3 . . ? 
H3WA O3W H3WB 109.7 . . ? 
Dy1 O4W H4WA 134.7 . . ? 
Dy1 O4W H4WB 110.9 . . ? 
H4WA O4W H4WB 114.0 . . ? 
Dy1 O5W H5WA 129.6 . . ? 
Dy1 O5W H5WB 110.0 . . ? 
H5WA O5W H5WB 113.0 . . ? 
C6 C1 C2 111.0(4) . . ? 
C6 C1 P1 110.5(3) . . ? 
C2 C1 P1 114.3(3) . . ? 
C6 C1 H1 106.9 . . ? 
C2 C1 H1 106.9 . . ? 
P1 C1 H1 106.9 . . ? 
C3 C2 C1 110.6(4) . . ? 
C3 C2 H2A 109.5 . . ? 
C1 C2 H2A 109.5 . . ? 
C3 C2 H2B 109.5 . . ? 
C1 C2 H2B 109.5 . . ? 
H2A C2 H2B 108.1 . . ? 
C4 C3 C2 111.9(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 111.0(4) . . ? 
C3 C4 H4A 109.4 . . ? 
C5 C4 H4A 109.4 . . ? 
C3 C4 H4B 109.4 . . ? 
C5 C4 H4B 109.4 . . ? 
H4A C4 H4B 108.0 . . ? 
C4 C5 C6 110.4(4) . . ? 
C4 C5 H5A 109.6 . . ? 
C6 C5 H5A 109.6 . . ? 
C4 C5 H5B 109.6 . . ? 
C6 C5 H5B 109.6 . . ? 
H5A C5 H5B 108.1 . . ? 
C1 C6 C5 110.1(4) . . ? 
C1 C6 H6A 109.6 . . ? 
C5 C6 H6A 109.6 . . ? 
C1 C6 H6B 109.6 . . ? 
C5 C6 H6B 109.6 . . ? 
H6A C6 H6B 108.2 . . ? 
C8 C7 C12 111.5(4) . . ? 
C8 C7 P1 111.4(3) . . ? 
C12 C7 P1 113.7(3) . . ? 
C8 C7 H7 106.6 . . ? 
C12 C7 H7 106.6 . . ? 
P1 C7 H7 106.6 . . ? 
C7 C8 C9 110.8(4) . . ? 
C7 C8 H8A 109.5 . . ? 
C9 C8 H8A 109.5 . . ? 
C7 C8 H8B 109.5 . . ? 
C9 C8 H8B 109.5 . . ? 
H8A C8 H8B 108.1 . . ? 
C10 C9 C8 111.8(4) . . ? 
C10 C9 H9A 109.3 . . ? 
C8 C9 H9A 109.3 . . ? 
C10 C9 H9B 109.3 . . ? 
C8 C9 H9B 109.3 . . ? 
H9A C9 H9B 107.9 . . ? 
C11 C10 C9 111.2(4) . . ? 
C11 C10 H10A 109.4 . . ? 
C9 C10 H10A 109.4 . . ? 
C11 C10 H10B 109.4 . . ? 
C9 C10 H10B 109.4 . . ? 
H10A C10 H10B 108.0 . . ? 
C10 C11 C12 112.0(4) . . ? 
C10 C11 H11A 109.2 . . ? 
C12 C11 H11A 109.2 . . ? 
C10 C11 H11B 109.2 . . ? 
C12 C11 H11B 109.2 . . ? 
H11A C11 H11B 107.9 . . ? 
C11 C12 C7 110.8(4) . . ? 
C11 C12 H12A 109.5 . . ? 
C7 C12 H12A 109.5 . . ? 
C11 C12 H12B 109.5 . . ? 
C7 C12 H12B 109.5 . . ? 
H12A C12 H12B 108.1 . . ? 
C14 C13 C18 110.4(3) . . ? 
C14 C13 P1 109.7(3) . . ? 
C18 C13 P1 111.3(3) . . ? 
C14 C13 H13 108.4 . . ? 
C18 C13 H13 108.4 . . ? 
P1 C13 H13 108.4 . . ? 
C13 C14 C15 111.1(4) . . ? 
C13 C14 H14A 109.4 . . ? 
C15 C14 H14A 109.4 . . ? 
C13 C14 H14B 109.4 . . ? 
C15 C14 H14B 109.4 . . ? 
H14A C14 H14B 108.0 . . ? 
C14 C15 C16 110.2(4) . . ? 
C14 C15 H15A 109.6 . . ? 
C16 C15 H15A 109.6 . . ? 
C14 C15 H15B 109.6 . . ? 
C16 C15 H15B 109.6 . . ? 
H15A C15 H15B 108.1 . . ? 
C17 C16 C15 111.0(4) . . ? 
C17 C16 H16A 109.4 . . ? 
C15 C16 H16A 109.4 . . ? 
C17 C16 H16B 109.4 . . ? 
C15 C16 H16B 109.4 . . ? 
H16A C16 H16B 108.0 . . ? 
C18 C17 C16 110.8(4) . . ? 
C18 C17 H17A 109.5 . . ? 
C16 C17 H17A 109.5 . . ? 
C18 C17 H17B 109.5 . . ? 
C16 C17 H17B 109.5 . . ? 
H17A C17 H17B 108.1 . . ? 
C17 C18 C13 111.8(4) . . ? 
C17 C18 H18A 109.3 . . ? 
C13 C18 H18A 109.3 . . ? 
C17 C18 H18B 109.3 . . ? 
C13 C18 H18B 109.3 . . ? 
H18A C18 H18B 107.9 . . ? 
C20 C19 C24 110.3(4) . . ? 
C20 C19 P2 111.2(3) . . ? 
C24 C19 P2 109.3(3) . . ? 
C20 C19 H19 108.6 . . ? 
C24 C19 H19 108.6 . . ? 
P2 C19 H19 108.6 . . ? 
C21 C20 C19 111.5(4) . . ? 
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 . . ? 
C22 C21 C20 111.4(4) . . ? 
C22 C21 H21A 109.3 . . ? 
C20 C21 H21A 109.3 . . ? 
C22 C21 H21B 109.3 . . ? 
C20 C21 H21B 109.3 . . ? 
H21A C21 H21B 108.0 . . ? 
C21 C22 C23 110.3(4) . . ? 
C21 C22 H22A 109.6 . . ? 
C23 C22 H22A 109.6 . . ? 
C21 C22 H22B 109.6 . . ? 
C23 C22 H22B 109.6 . . ? 
H22A C22 H22B 108.1 . . ? 
C24 C23 C22 110.9(4) . . ? 
C24 C23 H23A 109.5 . . ? 
C22 C23 H23A 109.5 . . ? 
C24 C23 H23B 109.5 . . ? 
C22 C23 H23B 109.5 . . ? 
H23A C23 H23B 108.1 . . ? 
C23 C24 C19 111.4(4) . . ? 
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 112.1(4) . . ? 
C26 C25 P2 111.2(3) . . ? 
C30 C25 P2 114.4(3) . . ? 
C26 C25 H25 106.1 . . ? 
C30 C25 H25 106.1 . . ? 
P2 C25 H25 106.1 . . ? 
C25 C26 C27 110.5(4) . . ? 
C25 C26 H26A 109.6 . . ? 
C27 C26 H26A 109.6 . . ? 
C25 C26 H26B 109.6 . . ? 
C27 C26 H26B 109.6 . . ? 
H26A C26 H26B 108.1 . . ? 
C28 C27 C26 111.2(5) . . ? 
C28 C27 H27A 109.4 . . ? 
C26 C27 H27A 109.4 . . ? 
C28 C27 H27B 109.4 . . ? 
C26 C27 H27B 109.4 . . ? 
H27A C27 H27B 108.0 . . ? 
C29 C28 C27 110.9(4) . . ? 
C29 C28 H28A 109.5 . . ? 
C27 C28 H28A 109.5 . . ? 
C29 C28 H28B 109.5 . . ? 
C27 C28 H28B 109.5 . . ? 
H28A C28 H28B 108.1 . . ? 
C28 C29 C30 110.7(4) . . ? 
C28 C29 H29A 109.5 . . ? 
C30 C29 H29A 109.5 . . ? 
C28 C29 H29B 109.5 . . ? 
C30 C29 H29B 109.5 . . ? 
H29A C29 H29B 108.1 . . ? 
C25 C30 C29 110.0(4) . . ? 
C25 C30 H30A 109.7 . . ? 
C29 C30 H30A 109.7 . . ? 
C25 C30 H30B 109.7 . . ? 
C29 C30 H30B 109.7 . . ? 
H30A C30 H30B 108.2 . . ? 
C36 C31 C32 110.6(4) . . ? 
C36 C31 P2 113.8(3) . . ? 
C32 C31 P2 111.1(3) . . ? 
C36 C31 H31 107.0 . . ? 
C32 C31 H31 107.0 . . ? 
P2 C31 H31 107.0 . . ? 
C31 C32 C33 110.4(4) . . ? 
C31 C32 H32A 109.6 . . ? 
C33 C32 H32A 109.6 . . ? 
C31 C32 H32B 109.6 . . ? 
C33 C32 H32B 109.6 . . ? 
H32A C32 H32B 108.1 . . ? 
C34 C33 C32 110.9(4) . . ? 
C34 C33 H33A 109.5 . . ? 
C32 C33 H33A 109.5 . . ? 
C34 C33 H33B 109.5 . . ? 
C32 C33 H33B 109.5 . . ? 
H33A C33 H33B 108.1 . . ? 
C35 C34 C33 111.2(4) . . ? 
C35 C34 H34A 109.4 . . ? 
C33 C34 H34A 109.4 . . ? 
C35 C34 H34B 109.4 . . ? 
C33 C34 H34B 109.4 . . ? 
H34A C34 H34B 108.0 . . ? 
C34 C35 C36 111.1(4) . . ? 
C34 C35 H35A 109.4 . . ? 
C36 C35 H35A 109.4 . . ? 
C34 C35 H35B 109.4 . . ? 
C36 C35 H35B 109.4 . . ? 
H35A C35 H35B 108.0 . . ? 
C31 C36 C35 110.2(4) . . ? 
C31 C36 H36A 109.6 . . ? 
C35 C36 H36A 109.6 . . ? 
C31 C36 H36B 109.6 . . ? 
C35 C36 H36B 109.6 . . ? 
H36A C36 H36B 108.1 . . ? 
C42 C37 C38 111.3(4) . . ? 
C42 C37 P3 111.2(3) . . ? 
C38 C37 P3 108.9(3) . . ? 
C42 C37 H37 108.5 . . ? 
C38 C37 H37 108.5 . . ? 
P3 C37 H37 108.5 . . ? 
C37 C38 C39 111.7(4) . . ? 
C37 C38 H38A 109.3 . . ? 
C39 C38 H38A 109.3 . . ? 
C37 C38 H38B 109.3 . . ? 
C39 C38 H38B 109.3 . . ? 
H38A C38 H38B 107.9 . . ? 
C40 C39 C38 111.5(4) . . ? 
C40 C39 H39A 109.3 . . ? 
C38 C39 H39A 109.3 . . ? 
C40 C39 H39B 109.3 . . ? 
C38 C39 H39B 109.3 . . ? 
H39A C39 H39B 108.0 . . ? 
C39 C40 C41 111.1(4) . . ? 
C39 C40 H40A 109.4 . . ? 
C41 C40 H40A 109.4 . . ? 
C39 C40 H40B 109.4 . . ? 
C41 C40 H40B 109.4 . . ? 
H40A C40 H40B 108.0 . . ? 
C42 C41 C40 111.0(4) . . ? 
C42 C41 H41A 109.4 . . ? 
C40 C41 H41A 109.4 . . ? 
C42 C41 H41B 109.4 . . ? 
C40 C41 H41B 109.4 . . ? 
H41A C41 H41B 108.0 . . ? 
C41 C42 C37 112.5(4) . . ? 
C41 C42 H42A 109.1 . . ? 
C37 C42 H42A 109.1 . . ? 
C41 C42 H42B 109.1 . . ? 
C37 C42 H42B 109.1 . . ? 
H42A C42 H42B 107.8 . . ? 
C48 C43 C44 110.1(4) . . ? 
C48 C43 P3 115.7(4) . . ? 
C44 C43 P3 111.2(4) . . ? 
C48 C43 H43 106.4 . . ? 
C44 C43 H43 106.4 . . ? 
P3 C43 H43 106.4 . . ? 
C45 C44 C43 110.7(5) . . ? 
C45 C44 H44A 109.5 . . ? 
C43 C44 H44A 109.5 . . ? 
C45 C44 H44B 109.5 . . ? 
C43 C44 H44B 109.5 . . ? 
H44A C44 H44B 108.1 . . ? 
C46 C45 C44 111.7(5) . . ? 
C46 C45 H45A 109.3 . . ? 
C44 C45 H45A 109.3 . . ? 
C46 C45 H45B 109.3 . . ? 
C44 C45 H45B 109.3 . . ? 
H45A C45 H45B 107.9 . . ? 
C47 C46 C45 112.4(5) . . ? 
C47 C46 H46A 109.1 . . ? 
C45 C46 H46A 109.1 . . ? 
C47 C46 H46B 109.1 . . ? 
C45 C46 H46B 109.1 . . ? 
H46A C46 H46B 107.8 . . ? 
C46 C47 C48 111.4(5) . . ? 
C46 C47 H47A 109.3 . . ? 
C48 C47 H47A 109.3 . . ? 
C46 C47 H47B 109.3 . . ? 
C48 C47 H47B 109.3 . . ? 
H47A C47 H47B 108.0 . . ? 
C47 C48 C43 110.8(5) . . ? 
C47 C48 H48A 109.5 . . ? 
C43 C48 H48A 109.5 . . ? 
C47 C48 H48B 109.5 . . ? 
C43 C48 H48B 109.5 . . ? 
H48A C48 H48B 108.1 . . ? 
C54 C49 C50 109.7(4) . . ? 
C54 C49 P3 115.3(3) . . ? 
C50 C49 P3 112.1(3) . . ? 
C54 C49 H49 106.4 . . ? 
C50 C49 H49 106.4 . . ? 
P3 C49 H49 106.4 . . ? 
C51 C50 C49 111.4(4) . . ? 
C51 C50 H50A 109.4 . . ? 
C49 C50 H50A 109.4 . . ? 
C51 C50 H50B 109.4 . . ? 
C49 C50 H50B 109.4 . . ? 
H50A C50 H50B 108.0 . . ? 
C52 C51 C50 111.5(4) . . ? 
C52 C51 H51A 109.3 . . ? 
C50 C51 H51A 109.3 . . ? 
C52 C51 H51B 109.3 . . ? 
C50 C51 H51B 109.3 . . ? 
H51A C51 H51B 108.0 . . ? 
C51 C52 C53 110.6(4) . . ? 
C51 C52 H52A 109.5 . . ? 
C53 C52 H52A 109.5 . . ? 
C51 C52 H52B 109.5 . . ? 
C53 C52 H52B 109.5 . . ? 
H52A C52 H52B 108.1 . . ? 
C52 C53 C54 110.5(4) . . ? 
C52 C53 H53A 109.5 . . ? 
C54 C53 H53A 109.5 . . ? 
C52 C53 H53B 109.5 . . ? 
C54 C53 H53B 109.5 . . ? 
H53A C53 H53B 108.1 . . ? 
C53 C54 C49 110.6(4) . . ? 
C53 C54 H54A 109.5 . . ? 
C49 C54 H54A 109.5 . . ? 
C53 C54 H54B 109.5 . . ? 
C49 C54 H54B 109.5 . . ? 
H54A C54 H54B 108.1 . . ? 
C56 C55 C60 109.9(4) . . ? 
C56 C55 P4 111.1(3) . . ? 
C60 C55 P4 110.4(3) . . ? 
C56 C55 H55 108.4 . . ? 
C60 C55 H55 108.4 . . ? 
P4 C55 H55 108.4 . . ? 
C55 C56 C57 111.9(4) . . ? 
C55 C56 H56A 109.2 . . ? 
C57 C56 H56A 109.2 . . ? 
C55 C56 H56B 109.2 . . ? 
C57 C56 H56B 109.2 . . ? 
H56A C56 H56B 107.9 . . ? 
C58 C57 C56 111.5(4) . . ? 
C58 C57 H57A 109.3 . . ? 
C56 C57 H57A 109.3 . . ? 
C58 C57 H57B 109.3 . . ? 
C56 C57 H57B 109.3 . . ? 
H57A C57 H57B 108.0 . . ? 
C57 C58 C59 110.8(5) . . ? 
C57 C58 H58A 109.5 . . ? 
C59 C58 H58A 109.5 . . ? 
C57 C58 H58B 109.5 . . ? 
C59 C58 H58B 109.5 . . ? 
H58A C58 H58B 108.1 . . ? 
C60 C59 C58 111.8(4) . . ? 
C60 C59 H59A 109.2 . . ? 
C58 C59 H59A 109.2 . . ? 
C60 C59 H59B 109.2 . . ? 
C58 C59 H59B 109.2 . . ? 
H59A C59 H59B 107.9 . . ? 
C59 C60 C55 110.7(4) . . ? 
C59 C60 H60A 109.5 . . ? 
C55 C60 H60A 109.5 . . ? 
C59 C60 H60B 109.5 . . ? 
C55 C60 H60B 109.5 . . ? 
H60A C60 H60B 108.1 . . ? 
C66 C61 C62 110.6(4) . . ? 
C66 C61 P4 112.5(3) . . ? 
C62 C61 P4 114.3(3) . . ? 
C66 C61 H61 106.3 . . ? 
C62 C61 H61 106.3 . . ? 
P4 C61 H61 106.3 . . ? 
C63 C62 C61 110.6(4) . . ? 
C63 C62 H62A 109.5 . . ? 
C61 C62 H62A 109.5 . . ? 
C63 C62 H62B 109.5 . . ? 
C61 C62 H62B 109.5 . . ? 
H62A C62 H62B 108.1 . . ? 
C62 C63 C64 111.1(4) . . ? 
C62 C63 H63A 109.4 . . ? 
C64 C63 H63A 109.4 . . ? 
C62 C63 H63B 109.4 . . ? 
C64 C63 H63B 109.4 . . ? 
H63A C63 H63B 108.0 . . ? 
C63 C64 C65 111.3(4) . . ? 
C63 C64 H64A 109.4 . . ? 
C65 C64 H64A 109.4 . . ? 
C63 C64 H64B 109.4 . . ? 
C65 C64 H64B 109.4 . . ? 
H64A C64 H64B 108.0 . . ? 
C64 C65 C66 110.9(4) . . ? 
C64 C65 H65A 109.5 . . ? 
C66 C65 H65A 109.5 . . ? 
C64 C65 H65B 109.5 . . ? 
C66 C65 H65B 109.5 . . ? 
H65A C65 H65B 108.0 . . ? 
C61 C66 C65 110.4(4) . . ? 
C61 C66 H66A 109.6 . . ? 
C65 C66 H66A 109.6 . . ? 
C61 C66 H66B 109.6 . . ? 
C65 C66 H66B 109.6 . . ? 
H66A C66 H66B 108.1 . . ? 
C72 C67 C68 111.9(4) . . ? 
C72 C67 P4 114.9(3) . . ? 
C68 C67 P4 110.1(3) . . ? 
C72 C67 H67 106.5 . . ? 
C68 C67 H67 106.5 . . ? 
P4 C67 H67 106.5 . . ? 
C67 C68 C69 110.5(4) . . ? 
C67 C68 H68A 109.6 . . ? 
C69 C68 H68A 109.6 . . ? 
C67 C68 H68B 109.6 . . ? 
C69 C68 H68B 109.6 . . ? 
H68A C68 H68B 108.1 . . ? 
C70 C69 C68 111.2(4) . . ? 
C70 C69 H69A 109.4 . . ? 
C68 C69 H69A 109.4 . . ? 
C70 C69 H69B 109.4 . . ? 
C68 C69 H69B 109.4 . . ? 
H69A C69 H69B 108.0 . . ? 
C69 C70 C71 111.3(5) . . ? 
C69 C70 H70A 109.4 . . ? 
C71 C70 H70A 109.4 . . ? 
C69 C70 H70B 109.4 . . ? 
C71 C70 H70B 109.4 . . ? 
H70A C70 H70B 108.0 . . ? 
C70 C71 C72 111.8(5) . . ? 
C70 C71 H71A 109.3 . . ? 
C72 C71 H71A 109.3 . . ? 
C70 C71 H71B 109.3 . . ? 
C72 C71 H71B 109.3 . . ? 
H71A C71 H71B 107.9 . . ? 
C67 C72 C71 110.4(4) . . ? 
C67 C72 H72A 109.6 . . ? 
C71 C72 H72A 109.6 . . ? 
C67 C72 H72B 109.6 . . ? 
C71 C72 H72B 109.6 . . ? 
H72A C72 H72B 108.1 . . ? 
 
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 H1WA Br1  0.85 2.45 3.255(3) 158.4 . 
O1W H1WB O3  0.85 1.76 2.606(4) 179.8 . 
O2W H2WA Br1  0.85 2.45 3.205(3) 148.5 . 
O2W H2WB O4  0.85 1.80 2.649(4) 179.6 . 
O3W H3WA Br2  0.85 2.39 3.176(3) 154.8 . 
O3W H3WB O4  0.85 1.80 2.646(4) 179.7 . 
O4W H4WA Br3  0.85 2.42 3.214(3) 155.5 . 
O4W H4WB Br2  0.85 2.42 3.269(3) 172.4 . 
O5W H5WA Br3  0.85 2.39 3.205(3) 161.3 . 
O5W H5WB O3  0.85 1.78 2.633(4) 179.7 . 

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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  0.750  0.000       344        53 ' '
   2  0.750  0.250  0.000       344        53 ' '
   3  0.500  0.392  0.250       477        54 ' '
   4  1.000 -0.108  0.250       477        54 ' '
   5  0.250  0.250  0.500       344        53 ' '
   6  0.750  0.750  0.500       344        53 ' '
   7  0.500  0.608  0.750       477        54 ' '
   8  1.000  1.108  0.750       477        54 ' '
_platon_squeeze_details                           ?

 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    2.743 
_refine_diff_density_min   -1.409 
_refine_diff_density_rms    0.115 
 
data_DyYCl
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C56 H117 Cl3 Dy0.05 O10 P3 Y0.95' 
_chemical_formula_weight          1242.35 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Dy'  'Dy'  -0.1892   4.4098 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Y'  'Y'  -2.7962   3.5667 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    11.7525(8) 
_cell_length_b                    29.615(2) 
_cell_length_c                    19.4336(15) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.389(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      6707.8(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     21699 
_cell_measurement_theta_min       5.97 
_cell_measurement_theta_max       55.00 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.36 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.230 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2677 
_exptl_absorpt_coefficient_mu     1.122 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.6902 
_exptl_absorpt_correction_T_max   0.8932 
_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          'rotation target' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Rigaku R-AXIS SPIDER'
_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             41947 
_diffrn_reflns_av_R_equivalents   0.0925 
_diffrn_reflns_av_sigmaI/netI     0.1014 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -36 
_diffrn_reflns_limit_k_max        36 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.98 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              12943 
_reflns_number_gt                 8189 
_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)+(0.0610P)²+1.8377P] 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          12943 
_refine_ls_number_parameters      659 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.1080 
_refine_ls_R_factor_gt            0.0569 
_refine_ls_wR_factor_ref          0.1476 
_refine_ls_wR_factor_gt           0.1227 
_refine_ls_goodness_of_fit_ref    1.063 
_refine_ls_restrained_S_all       1.066 
_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 
Y1 Y 0.84630(3) 0.574001(12) 0.327609(19) 0.02040(11) Uani 0.95 1 d P . . 
Dy1 Dy 0.84630(3) 0.574001(12) 0.327609(19) 0.02040(11) Uani 0.05 1 d P . . 
Cl1 Cl 0.80794(10) 0.46559(4) 0.49115(6) 0.0415(3) Uani 1 1 d . . . 
Cl2 Cl 0.46386(11) 0.53751(5) 0.30036(8) 0.0568(4) Uani 1 1 d . . . 
Cl3 Cl 0.64336(11) 0.67013(4) 0.16334(6) 0.0441(3) Uani 1 1 d . . . 
P1 P 0.81562(9) 0.48441(4) 0.19334(6) 0.0242(2) Uani 1 1 d . . . 
P2 P 0.82415(10) 0.65992(4) 0.46388(6) 0.0247(2) Uani 1 1 d . . . 
P3 P 1.16663(9) 0.66114(4) 0.18410(6) 0.0248(2) Uani 1 1 d . . . 
O1 O 0.8445(2) 0.51948(9) 0.24973(15) 0.0292(7) Uani 1 1 d . . . 
O2 O 0.8512(2) 0.62464(9) 0.41145(14) 0.0259(6) Uani 1 1 d . . . 
O3 O 1.0677(2) 0.63859(10) 0.21358(15) 0.0308(7) Uani 1 1 d . . . 
O4 O 0.5409(3) 0.69884(14) 0.01029(19) 0.0626(11) Uani 1 1 d . . . 
H4C H 0.5562 0.6902 0.0522 0.075 Uiso 1 1 d R . . 
O1W O 0.9516(3) 0.52717(10) 0.41049(15) 0.0347(7) Uani 1 1 d . . . 
H1WA H 0.9097 0.5102 0.4321 0.042 Uiso 1 1 d R . . 
H1WB H 1.0172 0.5305 0.4341 0.042 Uiso 1 1 d R . . 
O2W O 0.7097(2) 0.53042(9) 0.37643(14) 0.0285(7) Uani 1 1 d . . . 
H2WA H 0.7306 0.5114 0.4084 0.034 Uiso 1 1 d R . . 
H2WB H 0.6387 0.5261 0.3629 0.034 Uiso 1 1 d R . . 
O3W O 0.6617(2) 0.59880(10) 0.28117(16) 0.0345(7) Uani 1 1 d . . . 
H3WA H 0.6415 0.6154 0.2460 0.041 Uiso 1 1 d R . . 
H3WB H 0.6108 0.5795 0.2882 0.041 Uiso 1 1 d R . . 
O4W O 0.8600(3) 0.62983(10) 0.24346(15) 0.0338(7) Uani 1 1 d . . . 
H4WA H 0.9150 0.6376 0.2216 0.041 Uiso 1 1 d R . . 
H4WB H 0.7941 0.6384 0.2247 0.041 Uiso 1 1 d R . . 
O5W O 1.0389(2) 0.58344(10) 0.31697(15) 0.0317(7) Uani 1 1 d . . . 
H5WA H 1.0647 0.5970 0.2836 0.038 Uiso 1 1 d R . . 
H5WB H 1.0817 0.5620 0.3340 0.038 Uiso 1 1 d R . . 
O6W O 1.2212(5) 0.53423(17) 0.3522(3) 0.1005(17) Uani 1 1 d U . . 
H6WA H 1.2884 0.5350 0.3404 0.121 Uiso 1 1 d R . . 
H6WB H 1.2269 0.5345 0.3963 0.121 Uiso 1 1 d R . . 
C1 C 0.6765(4) 0.45961(14) 0.2038(2) 0.0272(10) Uani 1 1 d . . . 
H1 H 0.6264 0.4854 0.2139 0.033 Uiso 1 1 calc R . . 
C2 C 0.6852(4) 0.42869(15) 0.2685(2) 0.0339(11) Uani 1 1 d . . . 
H2A H 0.7304 0.4014 0.2604 0.041 Uiso 1 1 calc R . . 
H2B H 0.7256 0.4449 0.3090 0.041 Uiso 1 1 calc R . . 
C3 C 0.5648(4) 0.41461(16) 0.2839(3) 0.0411(12) Uani 1 1 d . . . 
H3A H 0.5721 0.3936 0.3238 0.049 Uiso 1 1 calc R . . 
H3B H 0.5224 0.4416 0.2966 0.049 Uiso 1 1 calc R . . 
C4 C 0.4978(4) 0.39175(17) 0.2208(3) 0.0428(12) Uani 1 1 d . . . 
H4A H 0.4192 0.3847 0.2308 0.051 Uiso 1 1 calc R . . 
H4B H 0.5357 0.3630 0.2113 0.051 Uiso 1 1 calc R . . 
C5 C 0.4912(4) 0.42225(17) 0.1565(3) 0.0441(12) Uani 1 1 d . . . 
H5A H 0.4497 0.4063 0.1161 0.053 Uiso 1 1 calc R . . 
H5B H 0.4478 0.4500 0.1645 0.053 Uiso 1 1 calc R . . 
C6 C 0.6115(4) 0.43509(15) 0.1408(2) 0.0322(10) Uani 1 1 d . . . 
H6A H 0.6055 0.4550 0.0996 0.039 Uiso 1 1 calc R . . 
H6B H 0.6540 0.4076 0.1304 0.039 Uiso 1 1 calc R . . 
C7 C 0.8052(4) 0.51177(14) 0.1086(2) 0.0252(9) Uani 1 1 d . . . 
H7 H 0.7875 0.4883 0.0719 0.030 Uiso 1 1 calc R . . 
C8 C 0.7064(4) 0.54655(15) 0.1018(2) 0.0324(11) Uani 1 1 d . . . 
H8A H 0.6331 0.5307 0.1053 0.039 Uiso 1 1 calc R . . 
H8B H 0.7193 0.5684 0.1406 0.039 Uiso 1 1 calc R . . 
C9 C 0.6974(4) 0.57206(16) 0.0327(2) 0.0370(11) Uani 1 1 d . . . 
H9A H 0.6770 0.5506 -0.0060 0.044 Uiso 1 1 calc R . . 
H9B H 0.6358 0.5950 0.0311 0.044 Uiso 1 1 calc R . . 
C10 C 0.8103(4) 0.59523(16) 0.0239(3) 0.0411(12) Uani 1 1 d . . . 
H10A H 0.8035 0.6103 -0.0219 0.049 Uiso 1 1 calc R . . 
H10B H 0.8274 0.6186 0.0602 0.049 Uiso 1 1 calc R . . 
C11 C 0.9078(4) 0.56108(15) 0.0292(2) 0.0366(11) Uani 1 1 d . . . 
H11A H 0.9806 0.5770 0.0250 0.044 Uiso 1 1 calc R . . 
H11B H 0.8937 0.5394 -0.0097 0.044 Uiso 1 1 calc R . . 
C12 C 0.9193(4) 0.53529(15) 0.0977(2) 0.0328(10) Uani 1 1 d . . . 
H12A H 0.9419 0.5565 0.1364 0.039 Uiso 1 1 calc R . . 
H12B H 0.9806 0.5123 0.0979 0.039 Uiso 1 1 calc R . . 
C13 C 0.9272(4) 0.44086(14) 0.2016(2) 0.0289(10) Uani 1 1 d . . . 
H13 H 0.9062 0.4193 0.2376 0.035 Uiso 1 1 calc R . . 
C14 C 0.9325(4) 0.41240(15) 0.1357(2) 0.0337(11) Uani 1 1 d . . . 
H14A H 0.8563 0.3989 0.1208 0.040 Uiso 1 1 calc R . . 
H14B H 0.9520 0.4322 0.0978 0.040 Uiso 1 1 calc R . . 
C15 C 1.0225(4) 0.37479(17) 0.1488(3) 0.0466(13) Uani 1 1 d . . . 
H15A H 1.0289 0.3588 0.1048 0.056 Uiso 1 1 calc R . . 
H15B H 0.9975 0.3527 0.1821 0.056 Uiso 1 1 calc R . . 
C16 C 1.1400(4) 0.39403(18) 0.1781(3) 0.0459(13) Uani 1 1 d . . . 
H16A H 1.1951 0.3689 0.1883 0.055 Uiso 1 1 calc R . . 
H16B H 1.1686 0.4135 0.1426 0.055 Uiso 1 1 calc R . . 
C17 C 1.1344(4) 0.42109(18) 0.2431(3) 0.0458(13) Uani 1 1 d . . . 
H17A H 1.2110 0.4340 0.2591 0.055 Uiso 1 1 calc R . . 
H17B H 1.1129 0.4010 0.2801 0.055 Uiso 1 1 calc R . . 
C18 C 1.0460(4) 0.45961(16) 0.2302(3) 0.0399(12) Uani 1 1 d . . . 
H18A H 1.0409 0.4758 0.2743 0.048 Uiso 1 1 calc R . . 
H18B H 1.0715 0.4814 0.1967 0.048 Uiso 1 1 calc R . . 
C19 C 0.7130(4) 0.63848(13) 0.5126(2) 0.0277(10) Uani 1 1 d . . . 
H19 H 0.6995 0.6613 0.5486 0.033 Uiso 1 1 calc R . . 
C20 C 0.7514(4) 0.59368(14) 0.5494(2) 0.0309(10) Uani 1 1 d . . . 
H20A H 0.7708 0.5715 0.5146 0.037 Uiso 1 1 calc R . . 
H20B H 0.8213 0.5991 0.5826 0.037 Uiso 1 1 calc R . . 
C21 C 0.6577(4) 0.57402(16) 0.5883(2) 0.0404(12) Uani 1 1 d . . . 
H21A H 0.6844 0.5451 0.6101 0.049 Uiso 1 1 calc R . . 
H21B H 0.6424 0.5951 0.6256 0.049 Uiso 1 1 calc R . . 
C22 C 0.5475(4) 0.56619(15) 0.5396(3) 0.0390(12) Uani 1 1 d . . . 
H22A H 0.5611 0.5432 0.5046 0.047 Uiso 1 1 calc R . . 
H22B H 0.4876 0.5545 0.5663 0.047 Uiso 1 1 calc R . . 
C23 C 0.5057(4) 0.60962(16) 0.5031(3) 0.0399(12) Uani 1 1 d . . . 
H23A H 0.4838 0.6314 0.5378 0.048 Uiso 1 1 calc R . . 
H23B H 0.4366 0.6031 0.4698 0.048 Uiso 1 1 calc R . . 
C24 C 0.5984(4) 0.63115(15) 0.4639(2) 0.0321(10) Uani 1 1 d . . . 
H24A H 0.5703 0.6606 0.4443 0.039 Uiso 1 1 calc R . . 
H24B H 0.6125 0.6113 0.4249 0.039 Uiso 1 1 calc R . . 
C25 C 0.7750(4) 0.71092(13) 0.4167(2) 0.0260(9) Uani 1 1 d . . . 
H25 H 0.6996 0.7036 0.3890 0.031 Uiso 1 1 calc R . . 
C26 C 0.7555(4) 0.75192(14) 0.4620(2) 0.0314(10) Uani 1 1 d . . . 
H26A H 0.8290 0.7608 0.4894 0.038 Uiso 1 1 calc R . . 
H26B H 0.7011 0.7437 0.4949 0.038 Uiso 1 1 calc R . . 
C27 C 0.7074(4) 0.79195(15) 0.4172(2) 0.0363(11) Uani 1 1 d . . . 
H27A H 0.6305 0.7840 0.3932 0.044 Uiso 1 1 calc R . . 
H27B H 0.6987 0.8183 0.4474 0.044 Uiso 1 1 calc R . . 
C28 C 0.7857(4) 0.80455(15) 0.3635(3) 0.0403(12) Uani 1 1 d . . . 
H28A H 0.8588 0.8167 0.3874 0.048 Uiso 1 1 calc R . . 
H28B H 0.7488 0.8285 0.3329 0.048 Uiso 1 1 calc R . . 
C29 C 0.8109(5) 0.76392(16) 0.3195(3) 0.0431(13) Uani 1 1 d . . . 
H29A H 0.7396 0.7546 0.2902 0.052 Uiso 1 1 calc R . . 
H29B H 0.8676 0.7726 0.2883 0.052 Uiso 1 1 calc R . . 
C30 C 0.8577(4) 0.72423(15) 0.3645(2) 0.0376(12) Uani 1 1 d . . . 
H30A H 0.9331 0.7325 0.3901 0.045 Uiso 1 1 calc R . . 
H30B H 0.8691 0.6980 0.3345 0.045 Uiso 1 1 calc R . . 
C31 C 0.9523(4) 0.67433(15) 0.5228(2) 0.0325(10) Uani 1 1 d . . . 
H31 H 0.9875 0.7007 0.5013 0.039 Uiso 1 1 calc R . . 
C32 C 1.0427(4) 0.63660(16) 0.5274(3) 0.0446(13) Uani 1 1 d . . . 
H32A H 1.0122 0.6093 0.5481 0.054 Uiso 1 1 calc R . . 
H32B H 1.0592 0.6288 0.4802 0.054 Uiso 1 1 calc R . . 
C33 C 1.1528(4) 0.65128(19) 0.5712(3) 0.0511(14) Uani 1 1 d . . . 
H33A H 1.1874 0.6766 0.5479 0.061 Uiso 1 1 calc R . . 
H33B H 1.2080 0.6259 0.5755 0.061 Uiso 1 1 calc R . . 
C34 C 1.1304(5) 0.66624(19) 0.6438(3) 0.0563(15) Uani 1 1 d . . . 
H34A H 1.1035 0.6400 0.6689 0.068 Uiso 1 1 calc R . . 
H34B H 1.2030 0.6771 0.6701 0.068 Uiso 1 1 calc R . . 
C35 C 1.0416(5) 0.70344(18) 0.6404(3) 0.0549(15) Uani 1 1 d . . . 
H35A H 1.0728 0.7310 0.6210 0.066 Uiso 1 1 calc R . . 
H35B H 1.0250 0.7105 0.6879 0.066 Uiso 1 1 calc R . . 
C36 C 0.9314(4) 0.69000(16) 0.5959(2) 0.0357(11) Uani 1 1 d . . . 
H36A H 0.8783 0.7161 0.5915 0.043 Uiso 1 1 calc R . . 
H36B H 0.8944 0.6653 0.6191 0.043 Uiso 1 1 calc R . . 
C37 C 1.1140(4) 0.71299(14) 0.1398(2) 0.0280(10) Uani 1 1 d . . . 
H37 H 1.1793 0.7281 0.1208 0.034 Uiso 1 1 calc R . . 
C38 C 1.0669(4) 0.74521(15) 0.1917(2) 0.0364(11) Uani 1 1 d . . . 
H38A H 1.0117 0.7286 0.2167 0.044 Uiso 1 1 calc R . . 
H38B H 1.1310 0.7553 0.2264 0.044 Uiso 1 1 calc R . . 
C39 C 1.0069(5) 0.78693(17) 0.1563(3) 0.0480(14) Uani 1 1 d . . . 
H39A H 0.9730 0.8052 0.1912 0.058 Uiso 1 1 calc R . . 
H39B H 1.0641 0.8059 0.1366 0.058 Uiso 1 1 calc R . . 
C40 C 0.9142(4) 0.77325(18) 0.0995(3) 0.0492(14) Uani 1 1 d . . . 
H40A H 0.8789 0.8006 0.0766 0.059 Uiso 1 1 calc R . . 
H40B H 0.8537 0.7565 0.1198 0.059 Uiso 1 1 calc R . . 
C41 C 0.9619(4) 0.74388(18) 0.0462(3) 0.0478(14) Uani 1 1 d . . . 
H41A H 1.0180 0.7615 0.0234 0.057 Uiso 1 1 calc R . . 
H41B H 0.8987 0.7349 0.0101 0.057 Uiso 1 1 calc R . . 
C42 C 1.0208(4) 0.70123(17) 0.0791(2) 0.0392(12) Uani 1 1 d . . . 
H42A H 1.0562 0.6843 0.0433 0.047 Uiso 1 1 calc R . . 
H42B H 0.9625 0.6815 0.0962 0.047 Uiso 1 1 calc R . . 
C43 C 1.2198(4) 0.62306(14) 0.1225(2) 0.0284(10) Uani 1 1 d . . . 
H43 H 1.1565 0.6201 0.0832 0.034 Uiso 1 1 calc R . . 
C44 C 1.3252(4) 0.63847(15) 0.0901(2) 0.0327(11) Uani 1 1 d . . . 
H44A H 1.3910 0.6422 0.1269 0.039 Uiso 1 1 calc R . . 
H44B H 1.3094 0.6681 0.0673 0.039 Uiso 1 1 calc R . . 
C45 C 1.3560(5) 0.60370(17) 0.0363(3) 0.0476(14) Uani 1 1 d . . . 
H45A H 1.2931 0.6022 -0.0028 0.057 Uiso 1 1 calc R . . 
H45B H 1.4265 0.6135 0.0177 0.057 Uiso 1 1 calc R . . 
C46 C 1.3749(4) 0.55728(17) 0.0687(3) 0.0470(14) Uani 1 1 d . . . 
H46A H 1.4426 0.5582 0.1047 0.056 Uiso 1 1 calc R . . 
H46B H 1.3909 0.5354 0.0327 0.056 Uiso 1 1 calc R . . 
C47 C 1.2708(5) 0.54159(16) 0.1013(3) 0.0450(13) Uani 1 1 d . . . 
H47A H 1.2878 0.5120 0.1241 0.054 Uiso 1 1 calc R . . 
H47B H 1.2053 0.5374 0.0644 0.054 Uiso 1 1 calc R . . 
C48 C 1.2377(4) 0.57533(14) 0.1544(3) 0.0376(11) Uani 1 1 d . . . 
H48A H 1.2989 0.5764 0.1945 0.045 Uiso 1 1 calc R . . 
H48B H 1.1660 0.5653 0.1715 0.045 Uiso 1 1 calc R . . 
C49 C 1.2836(4) 0.67379(15) 0.2528(2) 0.0288(10) Uani 1 1 d . . . 
H49 H 1.3301 0.6455 0.2603 0.035 Uiso 1 1 calc R . . 
C50 C 1.2378(4) 0.68372(17) 0.3221(2) 0.0342(11) Uani 1 1 d . . . 
H50A H 1.1901 0.7114 0.3174 0.041 Uiso 1 1 calc R . . 
H50B H 1.1890 0.6583 0.3338 0.041 Uiso 1 1 calc R . . 
C51 C 1.3373(4) 0.69018(18) 0.3804(2) 0.0420(12) Uani 1 1 d . . . 
H51A H 1.3062 0.6988 0.4236 0.050 Uiso 1 1 calc R . . 
H51B H 1.3788 0.6612 0.3890 0.050 Uiso 1 1 calc R . . 
C52 C 1.4207(4) 0.72621(17) 0.3629(2) 0.0401(12) Uani 1 1 d . . . 
H52A H 1.4860 0.7279 0.4005 0.048 Uiso 1 1 calc R . . 
H52B H 1.3817 0.7559 0.3596 0.048 Uiso 1 1 calc R . . 
C53 C 1.4655(4) 0.71584(17) 0.2946(2) 0.0396(12) Uani 1 1 d . . . 
H53A H 1.5105 0.6875 0.2992 0.048 Uiso 1 1 calc R . . 
H53B H 1.5171 0.7405 0.2835 0.048 Uiso 1 1 calc R . . 
C54 C 1.3669(4) 0.71092(16) 0.2354(2) 0.0319(10) Uani 1 1 d . . . 
H54A H 1.3981 0.7031 0.1919 0.038 Uiso 1 1 calc R . . 
H54B H 1.3254 0.7400 0.2281 0.038 Uiso 1 1 calc R . . 
C55 C 0.6462(5) 0.7099(2) -0.0127(3) 0.0538(15) Uani 1 1 d . . . 
H55A H 0.7094 0.6943 0.0166 0.065 Uiso 1 1 calc R . . 
H55B H 0.6594 0.7428 -0.0081 0.065 Uiso 1 1 calc R . . 
C56 C 0.6467(5) 0.6963(2) -0.0869(3) 0.0604(16) Uani 1 1 d . . . 
H56A H 0.7202 0.7047 -0.1021 0.091 Uiso 1 1 calc R . . 
H56B H 0.5841 0.7117 -0.1160 0.091 Uiso 1 1 calc R . . 
H56C H 0.6361 0.6635 -0.0913 0.091 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 O2 2.210(3) . ? 
Y1 O1 2.211(3) . ? 
Y1 O5W 2.317(3) . ? 
Y1 O4W 2.346(3) . ? 
Y1 O1W 2.353(3) . ? 
Y1 O2W 2.353(3) . ? 
Y1 O3W 2.358(3) . ? 
P1 O1 1.516(3) . ? 
P1 C7 1.825(4) . ? 
P1 C1 1.827(4) . ? 
P1 C13 1.832(4) . ? 
P2 O2 1.521(3) . ? 
P2 C31 1.822(5) . ? 
P2 C25 1.822(4) . ? 
P2 C19 1.823(4) . ? 
P3 O3 1.516(3) . ? 
P3 C43 1.813(4) . ? 
P3 C49 1.828(5) . ? 
P3 C37 1.829(4) . ? 
O4 C55 1.407(6) . ? 
O4 H4C 0.8503 . ? 
O1W H1WA 0.8501 . ? 
O1W H1WB 0.8507 . ? 
O2W H2WA 0.8505 . ? 
O2W H2WB 0.8506 . ? 
O3W H3WA 0.8505 . ? 
O3W H3WB 0.8506 . ? 
O4W H4WA 0.8499 . ? 
O4W H4WB 0.8507 . ? 
O5W H5WA 0.8501 . ? 
O5W H5WB 0.8507 . ? 
O6W H6WA 0.8501 . ? 
O6W H6WB 0.8501 . ? 
C1 C6 1.540(6) . ? 
C1 C2 1.548(6) . ? 
C1 H1 1.0000 . ? 
C2 C3 1.541(6) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C4 1.529(7) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 C5 1.535(7) . ? 
C4 H4A 0.9900 . ? 
C4 H4B 0.9900 . ? 
C5 C6 1.533(6) . ? 
C5 H5A 0.9900 . ? 
C5 H5B 0.9900 . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C7 C8 1.545(6) . ? 
C7 C12 1.550(6) . ? 
C7 H7 1.0000 . ? 
C8 C9 1.532(6) . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C9 C10 1.523(7) . ? 
C9 H9A 0.9900 . ? 
C9 H9B 0.9900 . ? 
C10 C11 1.522(7) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 C12 1.525(6) . ? 
C11 H11A 0.9900 . ? 
C11 H11B 0.9900 . ? 
C12 H12A 0.9900 . ? 
C12 H12B 0.9900 . ? 
C13 C18 1.539(7) . ? 
C13 C14 1.541(6) . ? 
C13 H13 1.0000 . ? 
C14 C15 1.534(6) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 C16 1.534(7) . ? 
C15 H15A 0.9900 . ? 
C15 H15B 0.9900 . ? 
C16 C17 1.505(7) . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 C18 1.541(6) . ? 
C17 H17A 0.9900 . ? 
C17 H17B 0.9900 . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 C20 1.547(6) . ? 
C19 C24 1.558(6) . ? 
C19 H19 1.0000 . ? 
C20 C21 1.529(6) . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 C22 1.520(7) . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 C23 1.519(6) . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
C23 C24 1.545(6) . ? 
C23 H23A 0.9900 . ? 
C23 H23B 0.9900 . ? 
C24 H24A 0.9900 . ? 
C24 H24B 0.9900 . ? 
C25 C26 1.535(5) . ? 
C25 C30 1.542(6) . ? 
C25 H25 1.0000 . ? 
C26 C27 1.536(6) . ? 
C26 H26A 0.9900 . ? 
C26 H26B 0.9900 . ? 
C27 C28 1.525(6) . ? 
C27 H27A 0.9900 . ? 
C27 H27B 0.9900 . ? 
C28 C29 1.527(6) . ? 
C28 H28A 0.9900 . ? 
C28 H28B 0.9900 . ? 
C29 C30 1.525(6) . ? 
C29 H29A 0.9900 . ? 
C29 H29B 0.9900 . ? 
C30 H30A 0.9900 . ? 
C30 H30B 0.9900 . ? 
C31 C32 1.537(6) . ? 
C31 C36 1.543(6) . ? 
C31 H31 1.0000 . ? 
C32 C33 1.517(7) . ? 
C32 H32A 0.9900 . ? 
C32 H32B 0.9900 . ? 
C33 C34 1.532(7) . ? 
C33 H33A 0.9900 . ? 
C33 H33B 0.9900 . ? 
C34 C35 1.513(8) . ? 
C34 H34A 0.9900 . ? 
C34 H34B 0.9900 . ? 
C35 C36 1.515(7) . ? 
C35 H35A 0.9900 . ? 
C35 H35B 0.9900 . ? 
C36 H36A 0.9900 . ? 
C36 H36B 0.9900 . ? 
C37 C38 1.542(6) . ? 
C37 C42 1.543(6) . ? 
C37 H37 1.0000 . ? 
C38 C39 1.540(6) . ? 
C38 H38A 0.9900 . ? 
C38 H38B 0.9900 . ? 
C39 C40 1.504(8) . ? 
C39 H39A 0.9900 . ? 
C39 H39B 0.9900 . ? 
C40 C41 1.515(7) . ? 
C40 H40A 0.9900 . ? 
C40 H40B 0.9900 . ? 
C41 C42 1.540(7) . ? 
C41 H41A 0.9900 . ? 
C41 H41B 0.9900 . ? 
C42 H42A 0.9900 . ? 
C42 H42B 0.9900 . ? 
C43 C44 1.529(6) . ? 
C43 C48 1.547(6) . ? 
C43 H43 1.0000 . ? 
C44 C45 1.543(6) . ? 
C44 H44A 0.9900 . ? 
C44 H44B 0.9900 . ? 
C45 C46 1.517(7) . ? 
C45 H45A 0.9900 . ? 
C45 H45B 0.9900 . ? 
C46 C47 1.520(7) . ? 
C46 H46A 0.9900 . ? 
C46 H46B 0.9900 . ? 
C47 C48 1.523(6) . ? 
C47 H47A 0.9900 . ? 
C47 H47B 0.9900 . ? 
C48 H48A 0.9900 . ? 
C48 H48B 0.9900 . ? 
C49 C54 1.539(6) . ? 
C49 C50 1.541(6) . ? 
C49 H49 1.0000 . ? 
C50 C51 1.532(6) . ? 
C50 H50A 0.9900 . ? 
C50 H50B 0.9900 . ? 
C51 C52 1.517(6) . ? 
C51 H51A 0.9900 . ? 
C51 H51B 0.9900 . ? 
C52 C53 1.521(6) . ? 
C52 H52A 0.9900 . ? 
C52 H52B 0.9900 . ? 
C53 C54 1.531(6) . ? 
C53 H53A 0.9900 . ? 
C53 H53B 0.9900 . ? 
C54 H54A 0.9900 . ? 
C54 H54B 0.9900 . ? 
C55 C56 1.498(8) . ? 
C55 H55A 0.9900 . ? 
C55 H55B 0.9900 . ? 
C56 H56A 0.9800 . ? 
C56 H56B 0.9800 . ? 
C56 H56C 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 
O2 Y1 O1 175.75(11) . . ? 
O2 Y1 O5W 92.91(10) . . ? 
O1 Y1 O5W 87.17(11) . . ? 
O2 Y1 O4W 92.18(10) . . ? 
O1 Y1 O4W 91.89(10) . . ? 
O5W Y1 O4W 72.37(10) . . ? 
O2 Y1 O1W 86.20(11) . . ? 
O1 Y1 O1W 89.77(11) . . ? 
O5W Y1 O1W 72.45(10) . . ? 
O4W Y1 O1W 144.64(10) . . ? 
O2 Y1 O2W 91.69(10) . . ? 
O1 Y1 O2W 85.90(10) . . ? 
O5W Y1 O2W 145.86(10) . . ? 
O4W Y1 O2W 141.21(10) . . ? 
O1W Y1 O2W 74.14(10) . . ? 
O2 Y1 O3W 90.36(11) . . ? 
O1 Y1 O3W 92.18(11) . . ? 
O5W Y1 O3W 142.20(10) . . ? 
O4W Y1 O3W 69.88(10) . . ? 
O1W Y1 O3W 145.35(10) . . ? 
O2W Y1 O3W 71.51(10) . . ? 
O1 P1 C7 109.30(18) . . ? 
O1 P1 C1 108.36(18) . . ? 
C7 P1 C1 108.8(2) . . ? 
O1 P1 C13 109.13(19) . . ? 
C7 P1 C13 110.86(19) . . ? 
C1 P1 C13 110.4(2) . . ? 
O2 P2 C31 110.78(19) . . ? 
O2 P2 C25 108.17(17) . . ? 
C31 P2 C25 107.8(2) . . ? 
O2 P2 C19 109.51(17) . . ? 
C31 P2 C19 110.2(2) . . ? 
C25 P2 C19 110.4(2) . . ? 
O3 P3 C43 108.75(19) . . ? 
O3 P3 C49 110.83(18) . . ? 
C43 P3 C49 108.6(2) . . ? 
O3 P3 C37 108.57(19) . . ? 
C43 P3 C37 109.6(2) . . ? 
C49 P3 C37 110.4(2) . . ? 
P1 O1 Y1 167.52(19) . . ? 
P2 O2 Y1 166.42(18) . . ? 
C55 O4 H4C 106.8 . . ? 
Y1 O1W H1WA 113.5 . . ? 
Y1 O1W H1WB 131.3 . . ? 
H1WA O1W H1WB 110.1 . . ? 
Y1 O2W H2WA 120.6 . . ? 
Y1 O2W H2WB 130.6 . . ? 
H2WA O2W H2WB 107.9 . . ? 
Y1 O3W H3WA 129.4 . . ? 
Y1 O3W H3WB 111.1 . . ? 
H3WA O3W H3WB 112.9 . . ? 
Y1 O4W H4WA 131.6 . . ? 
Y1 O4W H4WB 111.6 . . ? 
H4WA O4W H4WB 114.5 . . ? 
Y1 O5W H5WA 124.9 . . ? 
Y1 O5W H5WB 114.2 . . ? 
H5WA O5W H5WB 113.5 . . ? 
H6WA O6W H6WB 108.4 . . ? 
C6 C1 C2 110.0(4) . . ? 
C6 C1 P1 117.4(3) . . ? 
C2 C1 P1 111.2(3) . . ? 
C6 C1 H1 105.8 . . ? 
C2 C1 H1 105.8 . . ? 
P1 C1 H1 105.8 . . ? 
C3 C2 C1 110.6(4) . . ? 
C3 C2 H2A 109.5 . . ? 
C1 C2 H2A 109.5 . . ? 
C3 C2 H2B 109.5 . . ? 
C1 C2 H2B 109.5 . . ? 
H2A C2 H2B 108.1 . . ? 
C4 C3 C2 110.8(4) . . ? 
C4 C3 H3A 109.5 . . ? 
C2 C3 H3A 109.5 . . ? 
C4 C3 H3B 109.5 . . ? 
C2 C3 H3B 109.5 . . ? 
H3A C3 H3B 108.1 . . ? 
C3 C4 C5 111.1(4) . . ? 
C3 C4 H4A 109.4 . . ? 
C5 C4 H4A 109.4 . . ? 
C3 C4 H4B 109.4 . . ? 
C5 C4 H4B 109.4 . . ? 
H4A C4 H4B 108.0 . . ? 
C6 C5 C4 110.9(4) . . ? 
C6 C5 H5A 109.5 . . ? 
C4 C5 H5A 109.5 . . ? 
C6 C5 H5B 109.5 . . ? 
C4 C5 H5B 109.5 . . ? 
H5A C5 H5B 108.0 . . ? 
C5 C6 C1 109.5(4) . . ? 
C5 C6 H6A 109.8 . . ? 
C1 C6 H6A 109.8 . . ? 
C5 C6 H6B 109.8 . . ? 
C1 C6 H6B 109.8 . . ? 
H6A C6 H6B 108.2 . . ? 
C8 C7 C12 110.1(3) . . ? 
C8 C7 P1 109.6(3) . . ? 
C12 C7 P1 111.4(3) . . ? 
C8 C7 H7 108.6 . . ? 
C12 C7 H7 108.6 . . ? 
P1 C7 H7 108.6 . . ? 
C9 C8 C7 111.7(3) . . ? 
C9 C8 H8A 109.3 . . ? 
C7 C8 H8A 109.3 . . ? 
C9 C8 H8B 109.3 . . ? 
C7 C8 H8B 109.3 . . ? 
H8A C8 H8B 107.9 . . ? 
C10 C9 C8 111.0(4) . . ? 
C10 C9 H9A 109.4 . . ? 
C8 C9 H9A 109.4 . . ? 
C10 C9 H9B 109.4 . . ? 
C8 C9 H9B 109.4 . . ? 
H9A C9 H9B 108.0 . . ? 
C11 C10 C9 110.6(4) . . ? 
C11 C10 H10A 109.5 . . ? 
C9 C10 H10A 109.5 . . ? 
C11 C10 H10B 109.5 . . ? 
C9 C10 H10B 109.5 . . ? 
H10A C10 H10B 108.1 . . ? 
C10 C11 C12 111.9(4) . . ? 
C10 C11 H11A 109.2 . . ? 
C12 C11 H11A 109.2 . . ? 
C10 C11 H11B 109.2 . . ? 
C12 C11 H11B 109.2 . . ? 
H11A C11 H11B 107.9 . . ? 
C11 C12 C7 111.3(4) . . ? 
C11 C12 H12A 109.4 . . ? 
C7 C12 H12A 109.4 . . ? 
C11 C12 H12B 109.4 . . ? 
C7 C12 H12B 109.4 . . ? 
H12A C12 H12B 108.0 . . ? 
C18 C13 C14 111.5(4) . . ? 
C18 C13 P1 112.6(3) . . ? 
C14 C13 P1 114.6(3) . . ? 
C18 C13 H13 105.8 . . ? 
C14 C13 H13 105.8 . . ? 
P1 C13 H13 105.8 . . ? 
C15 C14 C13 111.0(4) . . ? 
C15 C14 H14A 109.4 . . ? 
C13 C14 H14A 109.4 . . ? 
C15 C14 H14B 109.4 . . ? 
C13 C14 H14B 109.4 . . ? 
H14A C14 H14B 108.0 . . ? 
C14 C15 C16 111.1(4) . . ? 
C14 C15 H15A 109.4 . . ? 
C16 C15 H15A 109.4 . . ? 
C14 C15 H15B 109.4 . . ? 
C16 C15 H15B 109.4 . . ? 
H15A C15 H15B 108.0 . . ? 
C17 C16 C15 112.0(4) . . ? 
C17 C16 H16A 109.2 . . ? 
C15 C16 H16A 109.2 . . ? 
C17 C16 H16B 109.2 . . ? 
C15 C16 H16B 109.2 . . ? 
H16A C16 H16B 107.9 . . ? 
C16 C17 C18 111.0(4) . . ? 
C16 C17 H17A 109.4 . . ? 
C18 C17 H17A 109.4 . . ? 
C16 C17 H17B 109.4 . . ? 
C18 C17 H17B 109.4 . . ? 
H17A C17 H17B 108.0 . . ? 
C13 C18 C17 110.7(4) . . ? 
C13 C18 H18A 109.5 . . ? 
C17 C18 H18A 109.5 . . ? 
C13 C18 H18B 109.5 . . ? 
C17 C18 H18B 109.5 . . ? 
H18A C18 H18B 108.1 . . ? 
C20 C19 C24 109.8(3) . . ? 
C20 C19 P2 110.7(3) . . ? 
C24 C19 P2 110.8(3) . . ? 
C20 C19 H19 108.5 . . ? 
C24 C19 H19 108.5 . . ? 
P2 C19 H19 108.5 . . ? 
C21 C20 C19 111.7(4) . . ? 
C21 C20 H20A 109.3 . . ? 
C19 C20 H20A 109.3 . . ? 
C21 C20 H20B 109.3 . . ? 
C19 C20 H20B 109.3 . . ? 
H20A C20 H20B 107.9 . . ? 
C22 C21 C20 111.1(4) . . ? 
C22 C21 H21A 109.4 . . ? 
C20 C21 H21A 109.4 . . ? 
C22 C21 H21B 109.4 . . ? 
C20 C21 H21B 109.4 . . ? 
H21A C21 H21B 108.0 . . ? 
C23 C22 C21 111.1(4) . . ? 
C23 C22 H22A 109.4 . . ? 
C21 C22 H22A 109.4 . . ? 
C23 C22 H22B 109.4 . . ? 
C21 C22 H22B 109.4 . . ? 
H22A C22 H22B 108.0 . . ? 
C22 C23 C24 111.9(4) . . ? 
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 111.6(4) . . ? 
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 109.2(3) . . ? 
C26 C25 P2 115.3(3) . . ? 
C30 C25 P2 110.9(3) . . ? 
C26 C25 H25 107.0 . . ? 
C30 C25 H25 107.0 . . ? 
P2 C25 H25 107.0 . . ? 
C25 C26 C27 110.9(4) . . ? 
C25 C26 H26A 109.5 . . ? 
C27 C26 H26A 109.5 . . ? 
C25 C26 H26B 109.5 . . ? 
C27 C26 H26B 109.5 . . ? 
H26A C26 H26B 108.1 . . ? 
C28 C27 C26 111.5(4) . . ? 
C28 C27 H27A 109.3 . . ? 
C26 C27 H27A 109.3 . . ? 
C28 C27 H27B 109.3 . . ? 
C26 C27 H27B 109.3 . . ? 
H27A C27 H27B 108.0 . . ? 
C27 C28 C29 111.6(4) . . ? 
C27 C28 H28A 109.3 . . ? 
C29 C28 H28A 109.3 . . ? 
C27 C28 H28B 109.3 . . ? 
C29 C28 H28B 109.3 . . ? 
H28A C28 H28B 108.0 . . ? 
C30 C29 C28 111.6(4) . . ? 
C30 C29 H29A 109.3 . . ? 
C28 C29 H29A 109.3 . . ? 
C30 C29 H29B 109.3 . . ? 
C28 C29 H29B 109.3 . . ? 
H29A C29 H29B 108.0 . . ? 
C29 C30 C25 111.3(4) . . ? 
C29 C30 H30A 109.4 . . ? 
C25 C30 H30A 109.4 . . ? 
C29 C30 H30B 109.4 . . ? 
C25 C30 H30B 109.4 . . ? 
H30A C30 H30B 108.0 . . ? 
C32 C31 C36 110.8(4) . . ? 
C32 C31 P2 112.1(3) . . ? 
C36 C31 P2 115.6(3) . . ? 
C32 C31 H31 105.8 . . ? 
C36 C31 H31 105.8 . . ? 
P2 C31 H31 105.8 . . ? 
C33 C32 C31 110.9(4) . . ? 
C33 C32 H32A 109.5 . . ? 
C31 C32 H32A 109.5 . . ? 
C33 C32 H32B 109.5 . . ? 
C31 C32 H32B 109.5 . . ? 
H32A C32 H32B 108.0 . . ? 
C32 C33 C34 111.4(4) . . ? 
C32 C33 H33A 109.4 . . ? 
C34 C33 H33A 109.4 . . ? 
C32 C33 H33B 109.4 . . ? 
C34 C33 H33B 109.4 . . ? 
H33A C33 H33B 108.0 . . ? 
C35 C34 C33 111.7(5) . . ? 
C35 C34 H34A 109.3 . . ? 
C33 C34 H34A 109.3 . . ? 
C35 C34 H34B 109.3 . . ? 
C33 C34 H34B 109.3 . . ? 
H34A C34 H34B 107.9 . . ? 
C34 C35 C36 111.6(4) . . ? 
C34 C35 H35A 109.3 . . ? 
C36 C35 H35A 109.3 . . ? 
C34 C35 H35B 109.3 . . ? 
C36 C35 H35B 109.3 . . ? 
H35A C35 H35B 108.0 . . ? 
C35 C36 C31 112.3(4) . . ? 
C35 C36 H36A 109.2 . . ? 
C31 C36 H36A 109.2 . . ? 
C35 C36 H36B 109.2 . . ? 
C31 C36 H36B 109.2 . . ? 
H36A C36 H36B 107.9 . . ? 
C38 C37 C42 111.2(4) . . ? 
C38 C37 P3 109.9(3) . . ? 
C42 C37 P3 109.5(3) . . ? 
C38 C37 H37 108.7 . . ? 
C42 C37 H37 108.7 . . ? 
P3 C37 H37 108.7 . . ? 
C39 C38 C37 112.7(4) . . ? 
C39 C38 H38A 109.0 . . ? 
C37 C38 H38A 109.0 . . ? 
C39 C38 H38B 109.0 . . ? 
C37 C38 H38B 109.0 . . ? 
H38A C38 H38B 107.8 . . ? 
C40 C39 C38 111.0(4) . . ? 
C40 C39 H39A 109.4 . . ? 
C38 C39 H39A 109.4 . . ? 
C40 C39 H39B 109.4 . . ? 
C38 C39 H39B 109.4 . . ? 
H39A C39 H39B 108.0 . . ? 
C39 C40 C41 111.1(4) . . ? 
C39 C40 H40A 109.4 . . ? 
C41 C40 H40A 109.4 . . ? 
C39 C40 H40B 109.4 . . ? 
C41 C40 H40B 109.4 . . ? 
H40A C40 H40B 108.0 . . ? 
C40 C41 C42 111.9(4) . . ? 
C40 C41 H41A 109.2 . . ? 
C42 C41 H41A 109.2 . . ? 
C40 C41 H41B 109.2 . . ? 
C42 C41 H41B 109.2 . . ? 
H41A C41 H41B 107.9 . . ? 
C41 C42 C37 111.7(4) . . ? 
C41 C42 H42A 109.3 . . ? 
C37 C42 H42A 109.3 . . ? 
C41 C42 H42B 109.3 . . ? 
C37 C42 H42B 109.3 . . ? 
H42A C42 H42B 107.9 . . ? 
C44 C43 C48 111.2(4) . . ? 
C44 C43 P3 116.9(3) . . ? 
C48 C43 P3 110.1(3) . . ? 
C44 C43 H43 105.9 . . ? 
C48 C43 H43 105.9 . . ? 
P3 C43 H43 105.9 . . ? 
C43 C44 C45 110.7(4) . . ? 
C43 C44 H44A 109.5 . . ? 
C45 C44 H44A 109.5 . . ? 
C43 C44 H44B 109.5 . . ? 
C45 C44 H44B 109.5 . . ? 
H44A C44 H44B 108.1 . . ? 
C46 C45 C44 111.0(4) . . ? 
C46 C45 H45A 109.4 . . ? 
C44 C45 H45A 109.4 . . ? 
C46 C45 H45B 109.4 . . ? 
C44 C45 H45B 109.4 . . ? 
H45A C45 H45B 108.0 . . ? 
C45 C46 C47 111.5(4) . . ? 
C45 C46 H46A 109.3 . . ? 
C47 C46 H46A 109.3 . . ? 
C45 C46 H46B 109.3 . . ? 
C47 C46 H46B 109.3 . . ? 
H46A C46 H46B 108.0 . . ? 
C46 C47 C48 111.8(4) . . ? 
C46 C47 H47A 109.3 . . ? 
C48 C47 H47A 109.3 . . ? 
C46 C47 H47B 109.3 . . ? 
C48 C47 H47B 109.3 . . ? 
H47A C47 H47B 107.9 . . ? 
C47 C48 C43 111.1(4) . . ? 
C47 C48 H48A 109.4 . . ? 
C43 C48 H48A 109.4 . . ? 
C47 C48 H48B 109.4 . . ? 
C43 C48 H48B 109.4 . . ? 
H48A C48 H48B 108.0 . . ? 
C54 C49 C50 111.1(4) . . ? 
C54 C49 P3 115.2(3) . . ? 
C50 C49 P3 111.3(3) . . ? 
C54 C49 H49 106.2 . . ? 
C50 C49 H49 106.2 . . ? 
P3 C49 H49 106.2 . . ? 
C51 C50 C49 110.5(4) . . ? 
C51 C50 H50A 109.5 . . ? 
C49 C50 H50A 109.5 . . ? 
C51 C50 H50B 109.5 . . ? 
C49 C50 H50B 109.5 . . ? 
H50A C50 H50B 108.1 . . ? 
C52 C51 C50 112.1(4) . . ? 
C52 C51 H51A 109.2 . . ? 
C50 C51 H51A 109.2 . . ? 
C52 C51 H51B 109.2 . . ? 
C50 C51 H51B 109.2 . . ? 
H51A C51 H51B 107.9 . . ? 
C51 C52 C53 111.1(4) . . ? 
C51 C52 H52A 109.4 . . ? 
C53 C52 H52A 109.4 . . ? 
C51 C52 H52B 109.4 . . ? 
C53 C52 H52B 109.4 . . ? 
H52A C52 H52B 108.0 . . ? 
C52 C53 C54 111.2(4) . . ? 
C52 C53 H53A 109.4 . . ? 
C54 C53 H53A 109.4 . . ? 
C52 C53 H53B 109.4 . . ? 
C54 C53 H53B 109.4 . . ? 
H53A C53 H53B 108.0 . . ? 
C53 C54 C49 110.1(4) . . ? 
C53 C54 H54A 109.6 . . ? 
C49 C54 H54A 109.6 . . ? 
C53 C54 H54B 109.6 . . ? 
C49 C54 H54B 109.6 . . ? 
H54A C54 H54B 108.2 . . ? 
O4 C55 C56 110.8(5) . . ? 
O4 C55 H55A 109.5 . . ? 
C56 C55 H55A 109.5 . . ? 
O4 C55 H55B 109.5 . . ? 
C56 C55 H55B 109.5 . . ? 
H55A C55 H55B 108.1 . . ? 
C55 C56 H56A 109.5 . . ? 
C55 C56 H56B 109.5 . . ? 
H56A C56 H56B 109.5 . . ? 
C55 C56 H56C 109.5 . . ? 
H56A C56 H56C 109.5 . . ? 
H56B C56 H56C 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 
O4 H4C Cl3  0.85 2.35 3.178(4) 166.3 . 
O1W H1WA Cl1  0.85 2.20 3.052(3) 177.5 . 
O1W H1WB Cl1  0.85 2.36 3.209(3) 173.6 3_766 
O2W H2WA Cl1  0.85 2.21 3.054(3) 172.5 . 
O2W H2WB Cl2  0.85 2.27 3.078(3) 157.7 . 
O3W H3WB Cl2  0.85 2.17 3.010(3) 171.9 . 
O3W H3WA Cl3  0.85 2.28 3.103(3) 161.5 . 
O4W H4WB Cl3  0.85 2.21 3.052(3) 168.0 . 
O4W H4WA O3  0.85 1.82 2.594(4) 150.3 . 
O5W H5WA O3  0.85 1.84 2.644(4) 157.3 . 
O5W H5WB O6W  0.85 1.83 2.609(6) 151.9 . 
O6W H6WB Cl1  0.85 2.28 3.106(5) 165.3 3_766 
O6W H6WA Cl2  0.85 2.30 3.146(5) 175.9 1_655 
 
_diffrn_measured_fraction_theta_max    0.981 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.981 
_refine_diff_density_max    1.972 
_refine_diff_density_min   -0.810 
_refine_diff_density_rms    0.102 
 
data_DyYBr 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C72 H142 Br3 Dy0.05 O9 P4 Y0.95' 
_chemical_formula_weight          1608.06 
 
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' 
 'Br'  'Br'  -0.2901   2.4595 
 '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' 
 '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' 
 '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                    40.347(3) 
_cell_length_b                    14.3228(11) 
_cell_length_c                    33.253(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.448(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      18764(2) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     33437 
_cell_measurement_theta_min       6.02 
_cell_measurement_theta_max       54.86 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless  
_exptl_crystal_size_max           0.36 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.138 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              6811 
_exptl_absorpt_coefficient_mu     2.019 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.5326 
_exptl_absorpt_correction_T_max   0.8190 
_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          'rotation target'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Rigaku R-AXIS SPIDE 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             62011 
_diffrn_reflns_av_R_equivalents   0.1048 
_diffrn_reflns_av_sigmaI/netI     0.1144 
_diffrn_reflns_limit_h_min        -49 
_diffrn_reflns_limit_h_max        48 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -40 
_diffrn_reflns_limit_l_max        40 
_diffrn_reflns_theta_min          3.01 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              18323 
_reflns_number_gt                 10056 
_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)+(0.0581P)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     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          18323 
_refine_ls_number_parameters      802 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1187 
_refine_ls_R_factor_gt            0.0596 
_refine_ls_wR_factor_ref          0.1457 
_refine_ls_wR_factor_gt           0.1210 
_refine_ls_goodness_of_fit_ref    0.978 
_refine_ls_restrained_S_all       0.978 
_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 
Y1 Y 0.145558(11) 0.25993(3) 0.088616(12) 0.02969(12) Uani 0.95 1 d P . . 
Dy1 Dy 0.145558(11) 0.25993(3) 0.088616(12) 0.02969(12) Uani 0.05 1 d P . . 
Br1 Br 0.053076(18) 0.05355(5) 0.10013(2) 0.0759(2) Uani 1 1 d . . . 
Br2 Br 0.183113(14) 0.44738(4) -0.013292(15) 0.04477(15) Uani 1 1 d . . . 
Br3 Br 0.233349(16) 0.45324(4) 0.165034(16) 0.05432(18) Uani 1 1 d . . . 
P1 P 0.20101(3) 0.07174(9) 0.06378(4) 0.0306(3) Uani 1 1 d . . . 
P2 P 0.09115(3) 0.45743(9) 0.10751(4) 0.0311(3) Uani 1 1 d . . . 
P3 P 0.16143(4) 0.19647(10) 0.25747(4) 0.0347(3) Uani 1 1 d . . . 
P4 P 0.07353(3) 0.16212(10) -0.06833(4) 0.0333(3) Uani 1 1 d . . . 
O1 O 0.18000(8) 0.1513(2) 0.07585(9) 0.0328(8) Uani 1 1 d . . . 
O2 O 0.11184(8) 0.3717(2) 0.10196(9) 0.0340(8) Uani 1 1 d . . . 
O3 O 0.15468(9) 0.2039(2) 0.21064(9) 0.0407(9) Uani 1 1 d . . . 
O4 O 0.09838(8) 0.1745(2) -0.02730(9) 0.0359(8) Uani 1 1 d . . . 
O1W O 0.12452(8) 0.1651(2) 0.13512(9) 0.0384(8) Uani 1 1 d . . . 
H1WA H 0.1060 0.1357 0.1334 0.046 Uiso 1 1 d R . . 
H1WB H 0.1344 0.1786 0.1599 0.046 Uiso 1 1 d R . . 
O2W O 0.09991(8) 0.1729(2) 0.05259(9) 0.0398(9) Uani 1 1 d . . . 
H2WA H 0.0889 0.1257 0.0583 0.048 Uiso 1 1 d R . . 
H2WB H 0.0991 0.1745 0.0266 0.048 Uiso 1 1 d R . . 
O3W O 0.13488(8) 0.3035(2) 0.01906(9) 0.0393(9) Uani 1 1 d . . . 
H3WA H 0.1488 0.3271 0.0060 0.047 Uiso 1 1 d R . . 
H3WB H 0.1229 0.2619 0.0041 0.047 Uiso 1 1 d R . . 
O4W O 0.18536(8) 0.3746(2) 0.08105(9) 0.0388(9) Uani 1 1 d . . . 
H4WA H 0.1996 0.4080 0.0977 0.047 Uiso 1 1 d R . . 
H4WB H 0.1830 0.3901 0.0557 0.047 Uiso 1 1 d R . . 
O5W O 0.18075(8) 0.2832(2) 0.15310(9) 0.0379(8) Uani 1 1 d . . . 
H5WA H 0.1937 0.3293 0.1620 0.045 Uiso 1 1 d R . . 
H5WB H 0.1722 0.2581 0.1718 0.045 Uiso 1 1 d R . . 
C1 C 0.19887(13) 0.0794(3) 0.00857(13) 0.0322(11) Uani 1 1 d . . . 
H1 H 0.1744 0.0719 -0.0053 0.039 Uiso 1 1 calc R . . 
C2 C 0.21833(14) 0.0018(4) -0.00802(15) 0.0446(14) Uani 1 1 d . . . 
H2A H 0.2096 -0.0598 -0.0016 0.054 Uiso 1 1 calc R . . 
H2B H 0.2427 0.0054 0.0055 0.054 Uiso 1 1 calc R . . 
C3 C 0.21406(16) 0.0120(4) -0.05552(15) 0.0563(16) Uani 1 1 d . . . 
H3A H 0.2284 -0.0350 -0.0655 0.068 Uiso 1 1 calc R . . 
H3B H 0.1901 -0.0002 -0.0692 0.068 Uiso 1 1 calc R . . 
C4 C 0.22410(15) 0.1094(4) -0.06696(16) 0.0553(17) Uani 1 1 d . . . 
H4A H 0.2197 0.1152 -0.0973 0.066 Uiso 1 1 calc R . . 
H4B H 0.2487 0.1189 -0.0560 0.066 Uiso 1 1 calc R . . 
C5 C 0.20421(14) 0.1844(4) -0.04974(14) 0.0466(14) Uani 1 1 d . . . 
H5A H 0.1797 0.1779 -0.0623 0.056 Uiso 1 1 calc R . . 
H5B H 0.2117 0.2468 -0.0570 0.056 Uiso 1 1 calc R . . 
C6 C 0.20961(14) 0.1762(4) -0.00277(14) 0.0435(14) Uani 1 1 d . . . 
H6A H 0.2338 0.1866 0.0101 0.052 Uiso 1 1 calc R . . 
H6B H 0.1960 0.2243 0.0077 0.052 Uiso 1 1 calc R . . 
C7 C 0.24498(11) 0.0820(3) 0.09146(13) 0.0306(11) Uani 1 1 d . . . 
H7 H 0.2573 0.1134 0.0722 0.037 Uiso 1 1 calc R . . 
C8 C 0.24855(13) 0.1467(4) 0.12892(15) 0.0430(13) Uani 1 1 d . . . 
H8A H 0.2355 0.1204 0.1483 0.052 Uiso 1 1 calc R . . 
H8B H 0.2388 0.2085 0.1198 0.052 Uiso 1 1 calc R . . 
C9 C 0.28580(14) 0.1590(4) 0.15128(15) 0.0460(14) Uani 1 1 d . . . 
H9A H 0.2982 0.1933 0.1332 0.055 Uiso 1 1 calc R . . 
H9B H 0.2869 0.1966 0.1765 0.055 Uiso 1 1 calc R . . 
C10 C 0.30294(14) 0.0646(4) 0.16291(15) 0.0485(15) Uani 1 1 d . . . 
H10A H 0.3271 0.0747 0.1761 0.058 Uiso 1 1 calc R . . 
H10B H 0.2920 0.0330 0.1831 0.058 Uiso 1 1 calc R . . 
C11 C 0.30053(13) 0.0025(4) 0.12535(15) 0.0444(14) Uani 1 1 d . . . 
H11A H 0.3112 -0.0586 0.1340 0.053 Uiso 1 1 calc R . . 
H11B H 0.3131 0.0317 0.1061 0.053 Uiso 1 1 calc R . . 
C12 C 0.26327(13) -0.0124(4) 0.10319(15) 0.0407(13) Uani 1 1 d . . . 
H12A H 0.2513 -0.0478 0.1214 0.049 Uiso 1 1 calc R . . 
H12B H 0.2624 -0.0498 0.0780 0.049 Uiso 1 1 calc R . . 
C13 C 0.18277(12) -0.0387(3) 0.07549(13) 0.0345(12) Uani 1 1 d . . . 
H13 H 0.1989 -0.0900 0.0726 0.041 Uiso 1 1 calc R . . 
C14 C 0.17810(13) -0.0377(3) 0.12037(13) 0.0361(12) Uani 1 1 d . . . 
H14A H 0.2005 -0.0298 0.1394 0.043 Uiso 1 1 calc R . . 
H14B H 0.1636 0.0158 0.1243 0.043 Uiso 1 1 calc R . . 
C15 C 0.16170(14) -0.1289(4) 0.13056(15) 0.0429(13) Uani 1 1 d . . . 
H15A H 0.1772 -0.1817 0.1291 0.052 Uiso 1 1 calc R . . 
H15B H 0.1580 -0.1257 0.1590 0.052 Uiso 1 1 calc R . . 
C16 C 0.12806(14) -0.1462(4) 0.10089(15) 0.0466(14) Uani 1 1 d . . . 
H16A H 0.1119 -0.0961 0.1039 0.056 Uiso 1 1 calc R . . 
H16B H 0.1185 -0.2064 0.1077 0.056 Uiso 1 1 calc R . . 
C17 C 0.13239(15) -0.1487(4) 0.05629(15) 0.0518(15) Uani 1 1 d . . . 
H17A H 0.1100 -0.1572 0.0375 0.062 Uiso 1 1 calc R . . 
H17B H 0.1469 -0.2024 0.0525 0.062 Uiso 1 1 calc R . . 
C18 C 0.14867(13) -0.0578(4) 0.04537(14) 0.0412(13) Uani 1 1 d . . . 
H18A H 0.1330 -0.0050 0.0463 0.049 Uiso 1 1 calc R . . 
H18B H 0.1525 -0.0623 0.0170 0.049 Uiso 1 1 calc R . . 
C19 C 0.08022(12) 0.5217(3) 0.05908(13) 0.0329(12) Uani 1 1 d . . . 
H19 H 0.0638 0.5723 0.0620 0.039 Uiso 1 1 calc R . . 
C20 C 0.11161(13) 0.5660(3) 0.04834(13) 0.0362(12) Uani 1 1 d . . . 
H20A H 0.1290 0.5173 0.0482 0.043 Uiso 1 1 calc R . . 
H20B H 0.1213 0.6126 0.0696 0.043 Uiso 1 1 calc R . . 
C21 C 0.10290(14) 0.6142(4) 0.00572(14) 0.0428(13) Uani 1 1 d . . . 
H21A H 0.0869 0.6663 0.0065 0.051 Uiso 1 1 calc R . . 
H21B H 0.1238 0.6403 -0.0008 0.051 Uiso 1 1 calc R . . 
C22 C 0.08699(13) 0.5451(4) -0.02744(14) 0.0410(13) Uani 1 1 d . . . 
H22A H 0.1035 0.4952 -0.0295 0.049 Uiso 1 1 calc R . . 
H22B H 0.0811 0.5774 -0.0544 0.049 Uiso 1 1 calc R . . 
C23 C 0.05485(13) 0.5018(4) -0.01739(13) 0.0388(13) Uani 1 1 d . . . 
H23A H 0.0378 0.5514 -0.0173 0.047 Uiso 1 1 calc R . . 
H23B H 0.0451 0.4561 -0.0391 0.047 Uiso 1 1 calc R . . 
C24 C 0.06259(13) 0.4532(3) 0.02422(13) 0.0366(12) Uani 1 1 d . . . 
H24A H 0.0776 0.3991 0.0231 0.044 Uiso 1 1 calc R . . 
H24B H 0.0412 0.4296 0.0306 0.044 Uiso 1 1 calc R . . 
C25 C 0.05253(12) 0.4221(4) 0.12474(14) 0.0346(12) Uani 1 1 d . . . 
H25 H 0.0581 0.4259 0.1555 0.041 Uiso 1 1 calc R . . 
C26 C 0.04437(14) 0.3195(4) 0.11388(17) 0.0488(14) Uani 1 1 d . . . 
H26A H 0.0396 0.3115 0.0836 0.059 Uiso 1 1 calc R . . 
H26B H 0.0642 0.2802 0.1260 0.059 Uiso 1 1 calc R . . 
C27 C 0.01351(15) 0.2881(4) 0.13031(18) 0.0563(16) Uani 1 1 d . . . 
H27A H 0.0079 0.2227 0.1219 0.068 Uiso 1 1 calc R . . 
H27B H 0.0192 0.2904 0.1608 0.068 Uiso 1 1 calc R . . 
C28 C -0.01693(15) 0.3487(4) 0.11458(17) 0.0530(16) Uani 1 1 d . . . 
H28A H -0.0361 0.3272 0.1264 0.064 Uiso 1 1 calc R . . 
H28B H -0.0237 0.3429 0.0842 0.064 Uiso 1 1 calc R . . 
C29 C -0.00905(14) 0.4515(4) 0.12622(17) 0.0512(15) Uani 1 1 d . . . 
H29A H -0.0291 0.4903 0.1146 0.061 Uiso 1 1 calc R . . 
H29B H -0.0042 0.4581 0.1566 0.061 Uiso 1 1 calc R . . 
C30 C 0.02156(13) 0.4861(4) 0.10996(15) 0.0403(13) Uani 1 1 d . . . 
H30A H 0.0273 0.5505 0.1198 0.048 Uiso 1 1 calc R . . 
H30B H 0.0157 0.4871 0.0795 0.048 Uiso 1 1 calc R . . 
C31 C 0.11649(13) 0.5320(3) 0.14688(13) 0.0327(11) Uani 1 1 d . . . 
H31 H 0.1372 0.5503 0.1368 0.039 Uiso 1 1 calc R . . 
C32 C 0.12882(14) 0.4765(3) 0.18757(13) 0.0390(13) Uani 1 1 d . . . 
H32A H 0.1090 0.4565 0.1986 0.047 Uiso 1 1 calc R . . 
H32B H 0.1413 0.4200 0.1821 0.047 Uiso 1 1 calc R . . 
C33 C 0.15223(14) 0.5385(4) 0.21936(14) 0.0424(13) Uani 1 1 d . . . 
H33A H 0.1589 0.5040 0.2457 0.051 Uiso 1 1 calc R . . 
H33B H 0.1731 0.5527 0.2094 0.051 Uiso 1 1 calc R . . 
C34 C 0.13517(15) 0.6291(4) 0.22688(15) 0.0490(15) Uani 1 1 d . . . 
H34A H 0.1515 0.6685 0.2462 0.059 Uiso 1 1 calc R . . 
H34B H 0.1157 0.6155 0.2398 0.059 Uiso 1 1 calc R . . 
C35 C 0.12247(15) 0.6827(4) 0.18626(15) 0.0493(15) Uani 1 1 d . . . 
H35A H 0.1105 0.7401 0.1918 0.059 Uiso 1 1 calc R . . 
H35B H 0.1421 0.7015 0.1747 0.059 Uiso 1 1 calc R . . 
C36 C 0.09863(14) 0.6233(4) 0.15515(15) 0.0425(13) Uani 1 1 d . . . 
H36A H 0.0914 0.6585 0.1291 0.051 Uiso 1 1 calc R . . 
H36B H 0.0781 0.6082 0.1658 0.051 Uiso 1 1 calc R . . 
C37 C 0.20561(12) 0.2254(3) 0.27969(14) 0.0345(12) Uani 1 1 d . . . 
H37 H 0.2105 0.2104 0.3098 0.041 Uiso 1 1 calc R . . 
C38 C 0.22873(13) 0.1655(4) 0.25890(15) 0.0405(13) Uani 1 1 d . . . 
H38A H 0.2220 0.1737 0.2287 0.049 Uiso 1 1 calc R . . 
H38B H 0.2257 0.0989 0.2651 0.049 Uiso 1 1 calc R . . 
C39 C 0.26630(14) 0.1920(4) 0.27349(16) 0.0528(16) Uani 1 1 d . . . 
H39A H 0.2802 0.1551 0.2581 0.063 Uiso 1 1 calc R . . 
H39B H 0.2739 0.1769 0.3031 0.063 Uiso 1 1 calc R . . 
C40 C 0.27163(14) 0.2967(4) 0.26682(17) 0.0524(15) Uani 1 1 d . . . 
H40A H 0.2958 0.3128 0.2775 0.063 Uiso 1 1 calc R . . 
H40B H 0.2660 0.3107 0.2370 0.063 Uiso 1 1 calc R . . 
C41 C 0.24986(14) 0.3548(4) 0.28828(16) 0.0504(15) Uani 1 1 d . . . 
H41A H 0.2532 0.4217 0.2827 0.060 Uiso 1 1 calc R . . 
H41B H 0.2570 0.3449 0.3184 0.060 Uiso 1 1 calc R . . 
C42 C 0.21242(14) 0.3307(4) 0.27433(16) 0.0441(14) Uani 1 1 d . . . 
H42A H 0.2046 0.3480 0.2450 0.053 Uiso 1 1 calc R . . 
H42B H 0.1992 0.3678 0.2905 0.053 Uiso 1 1 calc R . . 
C43 C 0.13374(13) 0.2789(4) 0.27558(15) 0.0399(13) Uani 1 1 d . . . 
H43 H 0.1418 0.3424 0.2695 0.048 Uiso 1 1 calc R . . 
C44 C 0.09667(14) 0.2716(4) 0.25107(17) 0.0539(16) Uani 1 1 d . . . 
H44A H 0.0962 0.2765 0.2213 0.065 Uiso 1 1 calc R . . 
H44B H 0.0873 0.2098 0.2561 0.065 Uiso 1 1 calc R . . 
C45 C 0.07459(16) 0.3484(5) 0.26348(19) 0.0649(18) Uani 1 1 d . . . 
H45A H 0.0823 0.4098 0.2554 0.078 Uiso 1 1 calc R . . 
H45B H 0.0508 0.3394 0.2486 0.078 Uiso 1 1 calc R . . 
C46 C 0.07631(17) 0.3474(5) 0.3095(2) 0.072(2) Uani 1 1 d . . . 
H46A H 0.0660 0.2890 0.3169 0.087 Uiso 1 1 calc R . . 
H46B H 0.0629 0.4004 0.3167 0.087 Uiso 1 1 calc R . . 
C47 C 0.11297(18) 0.3545(5) 0.33454(19) 0.070(2) Uani 1 1 d . . . 
H47A H 0.1225 0.4161 0.3296 0.084 Uiso 1 1 calc R . . 
H47B H 0.1131 0.3497 0.3643 0.084 Uiso 1 1 calc R . . 
C48 C 0.13505(15) 0.2772(4) 0.32260(15) 0.0489(15) Uani 1 1 d . . . 
H48A H 0.1270 0.2159 0.3303 0.059 Uiso 1 1 calc R . . 
H48B H 0.1588 0.2856 0.3379 0.059 Uiso 1 1 calc R . . 
C49 C 0.15126(13) 0.0801(3) 0.27326(13) 0.0373(12) Uani 1 1 d . . . 
H49 H 0.1267 0.0815 0.2742 0.045 Uiso 1 1 calc R . . 
C50 C 0.15484(15) 0.0053(4) 0.24092(15) 0.0477(15) Uani 1 1 d . . . 
H50A H 0.1788 0.0023 0.2382 0.057 Uiso 1 1 calc R . . 
H50B H 0.1407 0.0231 0.2138 0.057 Uiso 1 1 calc R . . 
C51 C 0.14365(16) -0.0918(4) 0.25345(16) 0.0520(15) Uani 1 1 d . . . 
H51A H 0.1190 -0.0907 0.2529 0.062 Uiso 1 1 calc R . . 
H51B H 0.1476 -0.1390 0.2333 0.062 Uiso 1 1 calc R . . 
C52 C 0.16296(15) -0.1193(4) 0.29614(16) 0.0483(14) Uani 1 1 d . . . 
H52A H 0.1874 -0.1257 0.2962 0.058 Uiso 1 1 calc R . . 
H52B H 0.1546 -0.1804 0.3038 0.058 Uiso 1 1 calc R . . 
C53 C 0.15822(15) -0.0454(4) 0.32775(16) 0.0490(15) Uani 1 1 d . . . 
H53A H 0.1339 -0.0415 0.3287 0.059 Uiso 1 1 calc R . . 
H53B H 0.1711 -0.0641 0.3554 0.059 Uiso 1 1 calc R . . 
C54 C 0.17050(14) 0.0496(4) 0.31671(14) 0.0432(13) Uani 1 1 d . . . 
H54A H 0.1951 0.0467 0.3174 0.052 Uiso 1 1 calc R . . 
H54B H 0.1668 0.0964 0.3372 0.052 Uiso 1 1 calc R . . 
C55 C 0.06978(13) 0.0391(4) -0.08201(14) 0.0370(12) Uani 1 1 d . . . 
H55 H 0.0517 0.0320 -0.1076 0.044 Uiso 1 1 calc R . . 
C56 C 0.10322(14) 0.0009(4) -0.09034(16) 0.0455(14) Uani 1 1 d . . . 
H56A H 0.1216 0.0113 -0.0657 0.055 Uiso 1 1 calc R . . 
H56B H 0.1091 0.0356 -0.1136 0.055 Uiso 1 1 calc R . . 
C57 C 0.10090(17) -0.1043(4) -0.10067(17) 0.0607(17) Uani 1 1 d . . . 
H57A H 0.0841 -0.1143 -0.1267 0.073 Uiso 1 1 calc R . . 
H57B H 0.1232 -0.1267 -0.1046 0.073 Uiso 1 1 calc R . . 
C58 C 0.09073(16) -0.1588(4) -0.06709(18) 0.0566(16) Uani 1 1 d . . . 
H58A H 0.1087 -0.1540 -0.0417 0.068 Uiso 1 1 calc R . . 
H58B H 0.0883 -0.2254 -0.0751 0.068 Uiso 1 1 calc R . . 
C59 C 0.05725(16) -0.1231(4) -0.05840(18) 0.0565(16) Uani 1 1 d . . . 
H59A H 0.0388 -0.1327 -0.0830 0.068 Uiso 1 1 calc R . . 
H59B H 0.0516 -0.1590 -0.0354 0.068 Uiso 1 1 calc R . . 
C60 C 0.05966(14) -0.0195(4) -0.04734(15) 0.0407(13) Uani 1 1 d . . . 
H60A H 0.0768 -0.0105 -0.0214 0.049 Uiso 1 1 calc R . . 
H60B H 0.0375 0.0025 -0.0428 0.049 Uiso 1 1 calc R . . 
C61 C 0.03175(12) 0.2094(4) -0.06794(14) 0.0369(12) Uani 1 1 d . . . 
H61 H 0.0320 0.2754 -0.0778 0.044 Uiso 1 1 calc R . . 
C62 C 0.00166(12) 0.1616(4) -0.09745(15) 0.0392(13) Uani 1 1 d . . . 
H62A H 0.0059 0.1615 -0.1257 0.047 Uiso 1 1 calc R . . 
H62B H 0.0000 0.0959 -0.0888 0.047 Uiso 1 1 calc R . . 
C63 C -0.03153(13) 0.2112(4) -0.09761(16) 0.0482(14) Uani 1 1 d . . . 
H63A H -0.0504 0.1772 -0.1157 0.058 Uiso 1 1 calc R . . 
H63B H -0.0307 0.2751 -0.1088 0.058 Uiso 1 1 calc R . . 
C64 C -0.03825(14) 0.2169(4) -0.05379(17) 0.0541(16) Uani 1 1 d . . . 
H64A H -0.0594 0.2526 -0.0544 0.065 Uiso 1 1 calc R . . 
H64B H -0.0414 0.1532 -0.0437 0.065 Uiso 1 1 calc R . . 
C65 C -0.00864(13) 0.2643(4) -0.02436(16) 0.0434(13) Uani 1 1 d . . . 
H65A H -0.0071 0.3301 -0.0329 0.052 Uiso 1 1 calc R . . 
H65B H -0.0131 0.2642 0.0038 0.052 Uiso 1 1 calc R . . 
C66 C 0.02495(13) 0.2153(4) -0.02385(15) 0.0449(14) Uani 1 1 d . . . 
H66A H 0.0243 0.1516 -0.0125 0.054 Uiso 1 1 calc R . . 
H66B H 0.0436 0.2501 -0.0058 0.054 Uiso 1 1 calc R . . 
C67 C 0.08929(13) 0.2260(4) -0.10792(14) 0.0398(13) Uani 1 1 d . . . 
H67 H 0.1114 0.1963 -0.1095 0.048 Uiso 1 1 calc R . . 
C68 C 0.09751(15) 0.3283(4) -0.09461(15) 0.0482(15) Uani 1 1 d . . . 
H68A H 0.0764 0.3605 -0.0918 0.058 Uiso 1 1 calc R . . 
H68B H 0.1134 0.3293 -0.0674 0.058 Uiso 1 1 calc R . . 
C69 C 0.11338(16) 0.3801(5) -0.12606(17) 0.0651(19) Uani 1 1 d . . . 
H69A H 0.1169 0.4464 -0.1178 0.078 Uiso 1 1 calc R . . 
H69B H 0.1358 0.3525 -0.1264 0.078 Uiso 1 1 calc R . . 
C70 C 0.09099(16) 0.3747(5) -0.16883(17) 0.0624(18) Uani 1 1 d . . . 
H70A H 0.1026 0.4057 -0.1886 0.075 Uiso 1 1 calc R . . 
H70B H 0.0695 0.4086 -0.1692 0.075 Uiso 1 1 calc R . . 
C71 C 0.08298(17) 0.2743(4) -0.18225(16) 0.0599(18) Uani 1 1 d . . . 
H71A H 0.0672 0.2737 -0.2095 0.072 Uiso 1 1 calc R . . 
H71B H 0.1041 0.2423 -0.1850 0.072 Uiso 1 1 calc R . . 
C72 C 0.06709(15) 0.2217(4) -0.15154(14) 0.0481(14) Uani 1 1 d . . . 
H72A H 0.0637 0.1556 -0.1602 0.058 Uiso 1 1 calc R . . 
H72B H 0.0446 0.2488 -0.1514 0.058 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 2.187(3) . ? 
Y1 O2 2.207(3) . ? 
Y1 O5W 2.327(3) . ? 
Y1 O2W 2.330(3) . ? 
Y1 O3W 2.344(3) . ? 
Y1 O4W 2.348(3) . ? 
Y1 O1W 2.350(3) . ? 
P1 O1 1.525(3) . ? 
P1 C7 1.820(5) . ? 
P1 C13 1.822(5) . ? 
P1 C1 1.823(4) . ? 
P2 O2 1.518(3) . ? 
P2 C31 1.823(5) . ? 
P2 C19 1.824(5) . ? 
P2 C25 1.843(5) . ? 
P3 O3 1.526(3) . ? 
P3 C43 1.815(5) . ? 
P3 C49 1.820(5) . ? 
P3 C37 1.824(5) . ? 
P4 O4 1.519(3) . ? 
P4 C55 1.818(5) . ? 
P4 C61 1.819(5) . ? 
P4 C67 1.826(5) . ? 
O1W H1WA 0.8503 . ? 
O1W H1WB 0.8566 . ? 
O2W H2WA 0.8531 . ? 
O2W H2WB 0.8563 . ? 
O3W H3WA 0.8512 . ? 
O3W H3WB 0.8548 . ? 
O4W H4WA 0.8545 . ? 
O4W H4WB 0.8566 . ? 
O5W H5WA 0.8537 . ? 
O5W H5WB 0.8535 . ? 
C1 C6 1.524(6) . ? 
C1 C2 1.530(7) . ? 
C1 H1 1.0000 . ? 
C2 C3 1.558(7) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C4 1.524(8) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 C5 1.524(8) . ? 
C4 H4A 0.9900 . ? 
C4 H4B 0.9900 . ? 
C5 C6 1.534(6) . ? 
C5 H5A 0.9900 . ? 
C5 H5B 0.9900 . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C7 C8 1.534(6) . ? 
C7 C12 1.550(7) . ? 
C7 H7 1.0000 . ? 
C8 C9 1.537(7) . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C9 C10 1.530(7) . ? 
C9 H9A 0.9900 . ? 
C9 H9B 0.9900 . ? 
C10 C11 1.519(7) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 C12 1.540(7) . ? 
C11 H11A 0.9900 . ? 
C11 H11B 0.9900 . ? 
C12 H12A 0.9900 . ? 
C12 H12B 0.9900 . ? 
C13 C18 1.542(6) . ? 
C13 C14 1.544(6) . ? 
C13 H13 1.0000 . ? 
C14 C15 1.535(7) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 C16 1.517(7) . ? 
C15 H15A 0.9900 . ? 
C15 H15B 0.9900 . ? 
C16 C17 1.531(7) . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 C18 1.536(7) . ? 
C17 H17A 0.9900 . ? 
C17 H17B 0.9900 . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 C20 1.526(7) . ? 
C19 C24 1.567(6) . ? 
C19 H19 1.0000 . ? 
C20 C21 1.547(6) . ? 
C20 H20A 0.9900 . ? 
C20 H20B 0.9900 . ? 
C21 C22 1.517(7) . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 C23 1.538(7) . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
C23 C24 1.520(6) . ? 
C23 H23A 0.9900 . ? 
C23 H23B 0.9900 . ? 
C24 H24A 0.9900 . ? 
C24 H24B 0.9900 . ? 
C25 C26 1.533(7) . ? 
C25 C30 1.542(7) . ? 
C25 H25 1.0000 . ? 
C26 C27 1.531(7) . ? 
C26 H26A 0.9900 . ? 
C26 H26B 0.9900 . ? 
C27 C28 1.502(8) . ? 
C27 H27A 0.9900 . ? 
C27 H27B 0.9900 . ? 
C28 C29 1.538(8) . ? 
C28 H28A 0.9900 . ? 
C28 H28B 0.9900 . ? 
C29 C30 1.533(7) . ? 
C29 H29A 0.9900 . ? 
C29 H29B 0.9900 . ? 
C30 H30A 0.9900 . ? 
C30 H30B 0.9900 . ? 
C31 C36 1.546(7) . ? 
C31 C32 1.556(6) . ? 
C31 H31 1.0000 . ? 
C32 C33 1.539(6) . ? 
C32 H32A 0.9900 . ? 
C32 H32B 0.9900 . ? 
C33 C34 1.514(7) . ? 
C33 H33A 0.9900 . ? 
C33 H33B 0.9900 . ? 
C34 C35 1.542(7) . ? 
C34 H34A 0.9900 . ? 
C34 H34B 0.9900 . ? 
C35 C36 1.514(7) . ? 
C35 H35A 0.9900 . ? 
C35 H35B 0.9900 . ? 
C36 H36A 0.9900 . ? 
C36 H36B 0.9900 . ? 
C37 C38 1.536(6) . ? 
C37 C42 1.551(7) . ? 
C37 H37 1.0000 . ? 
C38 C39 1.536(7) . ? 
C38 H38A 0.9900 . ? 
C38 H38B 0.9900 . ? 
C39 C40 1.537(8) . ? 
C39 H39A 0.9900 . ? 
C39 H39B 0.9900 . ? 
C40 C41 1.498(7) . ? 
C40 H40A 0.9900 . ? 
C40 H40B 0.9900 . ? 
C41 C42 1.521(7) . ? 
C41 H41A 0.9900 . ? 
C41 H41B 0.9900 . ? 
C42 H42A 0.9900 . ? 
C42 H42B 0.9900 . ? 
C43 C44 1.545(7) . ? 
C43 C48 1.553(7) . ? 
C43 H43 1.0000 . ? 
C44 C45 1.527(8) . ? 
C44 H44A 0.9900 . ? 
C44 H44B 0.9900 . ? 
C45 C46 1.516(8) . ? 
C45 H45A 0.9900 . ? 
C45 H45B 0.9900 . ? 
C46 C47 1.537(9) . ? 
C46 H46A 0.9900 . ? 
C46 H46B 0.9900 . ? 
C47 C48 1.526(8) . ? 
C47 H47A 0.9900 . ? 
C47 H47B 0.9900 . ? 
C48 H48A 0.9900 . ? 
C48 H48B 0.9900 . ? 
C49 C50 1.546(7) . ? 
C49 C54 1.548(6) . ? 
C49 H49 1.0000 . ? 
C50 C51 1.547(7) . ? 
C50 H50A 0.9900 . ? 
C50 H50B 0.9900 . ? 
C51 C52 1.517(7) . ? 
C51 H51A 0.9900 . ? 
C51 H51B 0.9900 . ? 
C52 C53 1.532(7) . ? 
C52 H52A 0.9900 . ? 
C52 H52B 0.9900 . ? 
C53 C54 1.521(7) . ? 
C53 H53A 0.9900 . ? 
C53 H53B 0.9900 . ? 
C54 H54A 0.9900 . ? 
C54 H54B 0.9900 . ? 
C55 C56 1.535(7) . ? 
C55 C60 1.550(7) . ? 
C55 H55 1.0000 . ? 
C56 C57 1.544(8) . ? 
C56 H56A 0.9900 . ? 
C56 H56B 0.9900 . ? 
C57 C58 1.491(8) . ? 
C57 H57A 0.9900 . ? 
C57 H57B 0.9900 . ? 
C58 C59 1.529(8) . ? 
C58 H58A 0.9900 . ? 
C58 H58B 0.9900 . ? 
C59 C60 1.527(7) . ? 
C59 H59A 0.9900 . ? 
C59 H59B 0.9900 . ? 
C60 H60A 0.9900 . ? 
C60 H60B 0.9900 . ? 
C61 C62 1.547(6) . ? 
C61 C66 1.551(6) . ? 
C61 H61 1.0000 . ? 
C62 C63 1.515(7) . ? 
C62 H62A 0.9900 . ? 
C62 H62B 0.9900 . ? 
C63 C64 1.541(7) . ? 
C63 H63A 0.9900 . ? 
C63 H63B 0.9900 . ? 
C64 C65 1.530(7) . ? 
C64 H64A 0.9900 . ? 
C64 H64B 0.9900 . ? 
C65 C66 1.523(7) . ? 
C65 H65A 0.9900 . ? 
C65 H65B 0.9900 . ? 
C66 H66A 0.9900 . ? 
C66 H66B 0.9900 . ? 
C67 C72 1.533(6) . ? 
C67 C68 1.546(7) . ? 
C67 H67 1.0000 . ? 
C68 C69 1.531(7) . ? 
C68 H68A 0.9900 . ? 
C68 H68B 0.9900 . ? 
C69 C70 1.514(7) . ? 
C69 H69A 0.9900 . ? 
C69 H69B 0.9900 . ? 
C70 C71 1.521(8) . ? 
C70 H70A 0.9900 . ? 
C70 H70B 0.9900 . ? 
C71 C72 1.518(7) . ? 
C71 H71A 0.9900 . ? 
C71 H71B 0.9900 . ? 
C72 H72A 0.9900 . ? 
C72 H72B 0.9900 . ? 
 
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 O2 178.66(12) . . ? 
O1 Y1 O5W 89.65(11) . . ? 
O2 Y1 O5W 89.47(11) . . ? 
O1 Y1 O2W 89.11(12) . . ? 
O2 Y1 O2W 92.19(12) . . ? 
O5W Y1 O2W 143.93(11) . . ? 
O1 Y1 O3W 89.25(11) . . ? 
O2 Y1 O3W 90.88(11) . . ? 
O5W Y1 O3W 144.79(12) . . ? 
O2W Y1 O3W 71.23(11) . . ? 
O1 Y1 O4W 89.94(12) . . ? 
O2 Y1 O4W 88.83(12) . . ? 
O5W Y1 O4W 72.71(11) . . ? 
O2W Y1 O4W 143.33(11) . . ? 
O3W Y1 O4W 72.10(11) . . ? 
O1 Y1 O1W 92.95(12) . . ? 
O2 Y1 O1W 87.76(12) . . ? 
O5W Y1 O1W 73.23(11) . . ? 
O2W Y1 O1W 70.84(11) . . ? 
O3W Y1 O1W 141.96(11) . . ? 
O4W Y1 O1W 145.80(11) . . ? 
O1 P1 C7 110.1(2) . . ? 
O1 P1 C13 108.6(2) . . ? 
C7 P1 C13 110.9(2) . . ? 
O1 P1 C1 108.2(2) . . ? 
C7 P1 C1 109.5(2) . . ? 
C13 P1 C1 109.5(2) . . ? 
O2 P2 C31 108.9(2) . . ? 
O2 P2 C19 109.6(2) . . ? 
C31 P2 C19 109.3(2) . . ? 
O2 P2 C25 109.9(2) . . ? 
C31 P2 C25 108.6(2) . . ? 
C19 P2 C25 110.7(2) . . ? 
O3 P3 C43 107.8(2) . . ? 
O3 P3 C49 110.9(2) . . ? 
C43 P3 C49 107.9(2) . . ? 
O3 P3 C37 110.0(2) . . ? 
C43 P3 C37 109.6(2) . . ? 
C49 P3 C37 110.6(2) . . ? 
O4 P4 C55 110.0(2) . . ? 
O4 P4 C61 112.5(2) . . ? 
C55 P4 C61 109.6(2) . . ? 
O4 P4 C67 108.9(2) . . ? 
C55 P4 C67 109.2(2) . . ? 
C61 P4 C67 106.6(2) . . ? 
P1 O1 Y1 174.3(2) . . ? 
P2 O2 Y1 171.9(2) . . ? 
Y1 O1W H1WA 132.8 . . ? 
Y1 O1W H1WB 110.0 . . ? 
H1WA O1W H1WB 113.5 . . ? 
Y1 O2W H2WA 134.6 . . ? 
Y1 O2W H2WB 111.0 . . ? 
H2WA O2W H2WB 109.7 . . ? 
Y1 O3W H3WA 127.4 . . ? 
Y1 O3W H3WB 110.4 . . ? 
H3WA O3W H3WB 109.4 . . ? 
Y1 O4W H4WA 134.6 . . ? 
Y1 O4W H4WB 110.7 . . ? 
H4WA O4W H4WB 114.2 . . ? 
Y1 O5W H5WA 129.6 . . ? 
Y1 O5W H5WB 110.4 . . ? 
H5WA O5W H5WB 112.7 . . ? 
C6 C1 C2 112.1(4) . . ? 
C6 C1 P1 110.5(3) . . ? 
C2 C1 P1 113.8(3) . . ? 
C6 C1 H1 106.7 . . ? 
C2 C1 H1 106.7 . . ? 
P1 C1 H1 106.7 . . ? 
C1 C2 C3 110.1(4) . . ? 
C1 C2 H2A 109.6 . . ? 
C3 C2 H2A 109.6 . . ? 
C1 C2 H2B 109.6 . . ? 
C3 C2 H2B 109.6 . . ? 
H2A C2 H2B 108.1 . . ? 
C4 C3 C2 111.2(5) . . ? 
C4 C3 H3A 109.4 . . ? 
C2 C3 H3A 109.4 . . ? 
C4 C3 H3B 109.4 . . ? 
C2 C3 H3B 109.4 . . ? 
H3A C3 H3B 108.0 . . ? 
C3 C4 C5 111.2(5) . . ? 
C3 C4 H4A 109.4 . . ? 
C5 C4 H4A 109.4 . . ? 
C3 C4 H4B 109.4 . . ? 
C5 C4 H4B 109.4 . . ? 
H4A C4 H4B 108.0 . . ? 
C4 C5 C6 111.0(4) . . ? 
C4 C5 H5A 109.4 . . ? 
C6 C5 H5A 109.4 . . ? 
C4 C5 H5B 109.4 . . ? 
C6 C5 H5B 109.4 . . ? 
H5A C5 H5B 108.0 . . ? 
C1 C6 C5 109.6(4) . . ? 
C1 C6 H6A 109.7 . . ? 
C5 C6 H6A 109.7 . . ? 
C1 C6 H6B 109.7 . . ? 
C5 C6 H6B 109.7 . . ? 
H6A C6 H6B 108.2 . . ? 
C8 C7 C12 111.5(4) . . ? 
C8 C7 P1 111.7(3) . . ? 
C12 C7 P1 114.6(3) . . ? 
C8 C7 H7 106.1 . . ? 
C12 C7 H7 106.1 . . ? 
P1 C7 H7 106.1 . . ? 
C7 C8 C9 111.9(4) . . ? 
C7 C8 H8A 109.2 . . ? 
C9 C8 H8A 109.2 . . ? 
C7 C8 H8B 109.2 . . ? 
C9 C8 H8B 109.2 . . ? 
H8A C8 H8B 107.9 . . ? 
C10 C9 C8 111.3(5) . . ? 
C10 C9 H9A 109.4 . . ? 
C8 C9 H9A 109.4 . . ? 
C10 C9 H9B 109.4 . . ? 
C8 C9 H9B 109.4 . . ? 
H9A C9 H9B 108.0 . . ? 
C11 C10 C9 111.3(4) . . ? 
C11 C10 H10A 109.4 . . ? 
C9 C10 H10A 109.4 . . ? 
C11 C10 H10B 109.4 . . ? 
C9 C10 H10B 109.4 . . ? 
H10A C10 H10B 108.0 . . ? 
C10 C11 C12 111.0(4) . . ? 
C10 C11 H11A 109.4 . . ? 
C12 C11 H11A 109.4 . . ? 
C10 C11 H11B 109.4 . . ? 
C12 C11 H11B 109.4 . . ? 
H11A C11 H11B 108.0 . . ? 
C11 C12 C7 111.2(4) . . ? 
C11 C12 H12A 109.4 . . ? 
C7 C12 H12A 109.4 . . ? 
C11 C12 H12B 109.4 . . ? 
C7 C12 H12B 109.4 . . ? 
H12A C12 H12B 108.0 . . ? 
C18 C13 C14 110.6(4) . . ? 
C18 C13 P1 111.1(3) . . ? 
C14 C13 P1 109.7(3) . . ? 
C18 C13 H13 108.4 . . ? 
C14 C13 H13 108.4 . . ? 
P1 C13 H13 108.4 . . ? 
C15 C14 C13 110.7(4) . . ? 
C15 C14 H14A 109.5 . . ? 
C13 C14 H14A 109.5 . . ? 
C15 C14 H14B 109.5 . . ? 
C13 C14 H14B 109.5 . . ? 
H14A C14 H14B 108.1 . . ? 
C16 C15 C14 111.3(4) . . ? 
C16 C15 H15A 109.4 . . ? 
C14 C15 H15A 109.4 . . ? 
C16 C15 H15B 109.4 . . ? 
C14 C15 H15B 109.4 . . ? 
H15A C15 H15B 108.0 . . ? 
C15 C16 C17 111.2(4) . . ? 
C15 C16 H16A 109.4 . . ? 
C17 C16 H16A 109.4 . . ? 
C15 C16 H16B 109.4 . . ? 
C17 C16 H16B 109.4 . . ? 
H16A C16 H16B 108.0 . . ? 
C16 C17 C18 110.7(4) . . ? 
C16 C17 H17A 109.5 . . ? 
C18 C17 H17A 109.5 . . ? 
C16 C17 H17B 109.5 . . ? 
C18 C17 H17B 109.5 . . ? 
H17A C17 H17B 108.1 . . ? 
C17 C18 C13 111.4(4) . . ? 
C17 C18 H18A 109.4 . . ? 
C13 C18 H18A 109.4 . . ? 
C17 C18 H18B 109.4 . . ? 
C13 C18 H18B 109.4 . . ? 
H18A C18 H18B 108.0 . . ? 
C20 C19 C24 110.8(4) . . ? 
C20 C19 P2 111.2(3) . . ? 
C24 C19 P2 108.8(3) . . ? 
C20 C19 H19 108.7 . . ? 
C24 C19 H19 108.7 . . ? 
P2 C19 H19 108.7 . . ? 
C19 C20 C21 111.4(4) . . ? 
C19 C20 H20A 109.4 . . ? 
C21 C20 H20A 109.4 . . ? 
C19 C20 H20B 109.4 . . ? 
C21 C20 H20B 109.4 . . ? 
H20A C20 H20B 108.0 . . ? 
C22 C21 C20 110.6(4) . . ? 
C22 C21 H21A 109.5 . . ? 
C20 C21 H21A 109.5 . . ? 
C22 C21 H21B 109.5 . . ? 
C20 C21 H21B 109.5 . . ? 
H21A C21 H21B 108.1 . . ? 
C21 C22 C23 110.5(4) . . ? 
C21 C22 H22A 109.6 . . ? 
C23 C22 H22A 109.6 . . ? 
C21 C22 H22B 109.6 . . ? 
C23 C22 H22B 109.6 . . ? 
H22A C22 H22B 108.1 . . ? 
C24 C23 C22 111.4(4) . . ? 
C24 C23 H23A 109.3 . . ? 
C22 C23 H23A 109.3 . . ? 
C24 C23 H23B 109.3 . . ? 
C22 C23 H23B 109.3 . . ? 
H23A C23 H23B 108.0 . . ? 
C23 C24 C19 111.0(4) . . ? 
C23 C24 H24A 109.4 . . ? 
C19 C24 H24A 109.4 . . ? 
C23 C24 H24B 109.4 . . ? 
C19 C24 H24B 109.4 . . ? 
H24A C24 H24B 108.0 . . ? 
C26 C25 C30 112.1(4) . . ? 
C26 C25 P2 110.1(4) . . ? 
C30 C25 P2 114.8(3) . . ? 
C26 C25 H25 106.4 . . ? 
C30 C25 H25 106.4 . . ? 
P2 C25 H25 106.4 . . ? 
C27 C26 C25 110.3(5) . . ? 
C27 C26 H26A 109.6 . . ? 
C25 C26 H26A 109.6 . . ? 
C27 C26 H26B 109.6 . . ? 
C25 C26 H26B 109.6 . . ? 
H26A C26 H26B 108.1 . . ? 
C28 C27 C26 111.9(5) . . ? 
C28 C27 H27A 109.2 . . ? 
C26 C27 H27A 109.2 . . ? 
C28 C27 H27B 109.2 . . ? 
C26 C27 H27B 109.2 . . ? 
H27A C27 H27B 107.9 . . ? 
C27 C28 C29 110.8(5) . . ? 
C27 C28 H28A 109.5 . . ? 
C29 C28 H28A 109.5 . . ? 
C27 C28 H28B 109.5 . . ? 
C29 C28 H28B 109.5 . . ? 
H28A C28 H28B 108.1 . . ? 
C30 C29 C28 111.0(5) . . ? 
C30 C29 H29A 109.4 . . ? 
C28 C29 H29A 109.4 . . ? 
C30 C29 H29B 109.4 . . ? 
C28 C29 H29B 109.4 . . ? 
H29A C29 H29B 108.0 . . ? 
C29 C30 C25 110.8(4) . . ? 
C29 C30 H30A 109.5 . . ? 
C25 C30 H30A 109.5 . . ? 
C29 C30 H30B 109.5 . . ? 
C25 C30 H30B 109.5 . . ? 
H30A C30 H30B 108.1 . . ? 
C36 C31 C32 110.6(4) . . ? 
C36 C31 P2 114.4(3) . . ? 
C32 C31 P2 110.5(3) . . ? 
C36 C31 H31 107.0 . . ? 
C32 C31 H31 107.0 . . ? 
P2 C31 H31 107.0 . . ? 
C33 C32 C31 109.6(4) . . ? 
C33 C32 H32A 109.7 . . ? 
C31 C32 H32A 109.7 . . ? 
C33 C32 H32B 109.7 . . ? 
C31 C32 H32B 109.7 . . ? 
H32A C32 H32B 108.2 . . ? 
C34 C33 C32 112.0(4) . . ? 
C34 C33 H33A 109.2 . . ? 
C32 C33 H33A 109.2 . . ? 
C34 C33 H33B 109.2 . . ? 
C32 C33 H33B 109.2 . . ? 
H33A C33 H33B 107.9 . . ? 
C33 C34 C35 111.0(4) . . ? 
C33 C34 H34A 109.4 . . ? 
C35 C34 H34A 109.4 . . ? 
C33 C34 H34B 109.4 . . ? 
C35 C34 H34B 109.4 . . ? 
H34A C34 H34B 108.0 . . ? 
C36 C35 C34 111.1(4) . . ? 
C36 C35 H35A 109.4 . . ? 
C34 C35 H35A 109.4 . . ? 
C36 C35 H35B 109.4 . . ? 
C34 C35 H35B 109.4 . . ? 
H35A C35 H35B 108.0 . . ? 
C35 C36 C31 110.2(4) . . ? 
C35 C36 H36A 109.6 . . ? 
C31 C36 H36A 109.6 . . ? 
C35 C36 H36B 109.6 . . ? 
C31 C36 H36B 109.6 . . ? 
H36A C36 H36B 108.1 . . ? 
C38 C37 C42 110.5(4) . . ? 
C38 C37 P3 109.0(3) . . ? 
C42 C37 P3 110.9(3) . . ? 
C38 C37 H37 108.8 . . ? 
C42 C37 H37 108.8 . . ? 
P3 C37 H37 108.8 . . ? 
C37 C38 C39 111.9(4) . . ? 
C37 C38 H38A 109.2 . . ? 
C39 C38 H38A 109.2 . . ? 
C37 C38 H38B 109.2 . . ? 
C39 C38 H38B 109.2 . . ? 
H38A C38 H38B 107.9 . . ? 
C38 C39 C40 110.8(5) . . ? 
C38 C39 H39A 109.5 . . ? 
C40 C39 H39A 109.5 . . ? 
C38 C39 H39B 109.5 . . ? 
C40 C39 H39B 109.5 . . ? 
H39A C39 H39B 108.1 . . ? 
C41 C40 C39 111.0(5) . . ? 
C41 C40 H40A 109.4 . . ? 
C39 C40 H40A 109.4 . . ? 
C41 C40 H40B 109.4 . . ? 
C39 C40 H40B 109.4 . . ? 
H40A C40 H40B 108.0 . . ? 
C40 C41 C42 112.0(5) . . ? 
C40 C41 H41A 109.2 . . ? 
C42 C41 H41A 109.2 . . ? 
C40 C41 H41B 109.2 . . ? 
C42 C41 H41B 109.2 . . ? 
H41A C41 H41B 107.9 . . ? 
C41 C42 C37 112.0(4) . . ? 
C41 C42 H42A 109.2 . . ? 
C37 C42 H42A 109.2 . . ? 
C41 C42 H42B 109.2 . . ? 
C37 C42 H42B 109.2 . . ? 
H42A C42 H42B 107.9 . . ? 
C44 C43 C48 110.4(4) . . ? 
C44 C43 P3 112.1(4) . . ? 
C48 C43 P3 115.7(4) . . ? 
C44 C43 H43 105.9 . . ? 
C48 C43 H43 105.9 . . ? 
P3 C43 H43 105.9 . . ? 
C45 C44 C43 111.3(5) . . ? 
C45 C44 H44A 109.4 . . ? 
C43 C44 H44A 109.4 . . ? 
C45 C44 H44B 109.4 . . ? 
C43 C44 H44B 109.4 . . ? 
H44A C44 H44B 108.0 . . ? 
C46 C45 C44 111.3(5) . . ? 
C46 C45 H45A 109.4 . . ? 
C44 C45 H45A 109.4 . . ? 
C46 C45 H45B 109.4 . . ? 
C44 C45 H45B 109.4 . . ? 
H45A C45 H45B 108.0 . . ? 
C45 C46 C47 112.1(5) . . ? 
C45 C46 H46A 109.2 . . ? 
C47 C46 H46A 109.2 . . ? 
C45 C46 H46B 109.2 . . ? 
C47 C46 H46B 109.2 . . ? 
H46A C46 H46B 107.9 . . ? 
C48 C47 C46 111.0(5) . . ? 
C48 C47 H47A 109.4 . . ? 
C46 C47 H47A 109.4 . . ? 
C48 C47 H47B 109.4 . . ? 
C46 C47 H47B 109.4 . . ? 
H47A C47 H47B 108.0 . . ? 
C47 C48 C43 110.8(5) . . ? 
C47 C48 H48A 109.5 . . ? 
C43 C48 H48A 109.5 . . ? 
C47 C48 H48B 109.5 . . ? 
C43 C48 H48B 109.5 . . ? 
H48A C48 H48B 108.1 . . ? 
C50 C49 C54 110.5(4) . . ? 
C50 C49 P3 111.9(3) . . ? 
C54 C49 P3 115.4(4) . . ? 
C50 C49 H49 106.1 . . ? 
C54 C49 H49 106.1 . . ? 
P3 C49 H49 106.1 . . ? 
C49 C50 C51 111.0(4) . . ? 
C49 C50 H50A 109.4 . . ? 
C51 C50 H50A 109.4 . . ? 
C49 C50 H50B 109.4 . . ? 
C51 C50 H50B 109.4 . . ? 
H50A C50 H50B 108.0 . . ? 
C52 C51 C50 111.4(5) . . ? 
C52 C51 H51A 109.4 . . ? 
C50 C51 H51A 109.4 . . ? 
C52 C51 H51B 109.4 . . ? 
C50 C51 H51B 109.4 . . ? 
H51A C51 H51B 108.0 . . ? 
C51 C52 C53 110.4(5) . . ? 
C51 C52 H52A 109.6 . . ? 
C53 C52 H52A 109.6 . . ? 
C51 C52 H52B 109.6 . . ? 
C53 C52 H52B 109.6 . . ? 
H52A C52 H52B 108.1 . . ? 
C54 C53 C52 110.9(4) . . ? 
C54 C53 H53A 109.5 . . ? 
C52 C53 H53A 109.5 . . ? 
C54 C53 H53B 109.5 . . ? 
C52 C53 H53B 109.5 . . ? 
H53A C53 H53B 108.0 . . ? 
C53 C54 C49 110.7(4) . . ? 
C53 C54 H54A 109.5 . . ? 
C49 C54 H54A 109.5 . . ? 
C53 C54 H54B 109.5 . . ? 
C49 C54 H54B 109.5 . . ? 
H54A C54 H54B 108.1 . . ? 
C56 C55 C60 108.9(4) . . ? 
C56 C55 P4 111.2(4) . . ? 
C60 C55 P4 111.1(3) . . ? 
C56 C55 H55 108.5 . . ? 
C60 C55 H55 108.5 . . ? 
P4 C55 H55 108.5 . . ? 
C55 C56 C57 112.0(5) . . ? 
C55 C56 H56A 109.2 . . ? 
C57 C56 H56A 109.2 . . ? 
C55 C56 H56B 109.2 . . ? 
C57 C56 H56B 109.2 . . ? 
H56A C56 H56B 107.9 . . ? 
C58 C57 C56 111.0(4) . . ? 
C58 C57 H57A 109.4 . . ? 
C56 C57 H57A 109.4 . . ? 
C58 C57 H57B 109.4 . . ? 
C56 C57 H57B 109.4 . . ? 
H57A C57 H57B 108.0 . . ? 
C57 C58 C59 111.3(5) . . ? 
C57 C58 H58A 109.4 . . ? 
C59 C58 H58A 109.4 . . ? 
C57 C58 H58B 109.4 . . ? 
C59 C58 H58B 109.4 . . ? 
H58A C58 H58B 108.0 . . ? 
C60 C59 C58 111.0(5) . . ? 
C60 C59 H59A 109.4 . . ? 
C58 C59 H59A 109.4 . . ? 
C60 C59 H59B 109.4 . . ? 
C58 C59 H59B 109.4 . . ? 
H59A C59 H59B 108.0 . . ? 
C59 C60 C55 111.1(4) . . ? 
C59 C60 H60A 109.4 . . ? 
C55 C60 H60A 109.4 . . ? 
C59 C60 H60B 109.4 . . ? 
C55 C60 H60B 109.4 . . ? 
H60A C60 H60B 108.0 . . ? 
C62 C61 C66 110.4(4) . . ? 
C62 C61 P4 115.6(3) . . ? 
C66 C61 P4 112.3(3) . . ? 
C62 C61 H61 105.9 . . ? 
C66 C61 H61 105.9 . . ? 
P4 C61 H61 105.9 . . ? 
C63 C62 C61 111.5(4) . . ? 
C63 C62 H62A 109.3 . . ? 
C61 C62 H62A 109.3 . . ? 
C63 C62 H62B 109.3 . . ? 
C61 C62 H62B 109.3 . . ? 
H62A C62 H62B 108.0 . . ? 
C62 C63 C64 110.9(4) . . ? 
C62 C63 H63A 109.5 . . ? 
C64 C63 H63A 109.5 . . ? 
C62 C63 H63B 109.5 . . ? 
C64 C63 H63B 109.5 . . ? 
H63A C63 H63B 108.0 . . ? 
C65 C64 C63 110.9(4) . . ? 
C65 C64 H64A 109.5 . . ? 
C63 C64 H64A 109.5 . . ? 
C65 C64 H64B 109.5 . . ? 
C63 C64 H64B 109.5 . . ? 
H64A C64 H64B 108.1 . . ? 
C66 C65 C64 111.9(4) . . ? 
C66 C65 H65A 109.2 . . ? 
C64 C65 H65A 109.2 . . ? 
C66 C65 H65B 109.2 . . ? 
C64 C65 H65B 109.2 . . ? 
H65A C65 H65B 107.9 . . ? 
C65 C66 C61 110.7(4) . . ? 
C65 C66 H66A 109.5 . . ? 
C61 C66 H66A 109.5 . . ? 
C65 C66 H66B 109.5 . . ? 
C61 C66 H66B 109.5 . . ? 
H66A C66 H66B 108.1 . . ? 
C72 C67 C68 110.8(4) . . ? 
C72 C67 P4 116.0(4) . . ? 
C68 C67 P4 110.8(3) . . ? 
C72 C67 H67 106.2 . . ? 
C68 C67 H67 106.2 . . ? 
P4 C67 H67 106.2 . . ? 
C69 C68 C67 111.1(5) . . ? 
C69 C68 H68A 109.4 . . ? 
C67 C68 H68A 109.4 . . ? 
C69 C68 H68B 109.4 . . ? 
C67 C68 H68B 109.4 . . ? 
H68A C68 H68B 108.0 . . ? 
C70 C69 C68 111.4(5) . . ? 
C70 C69 H69A 109.4 . . ? 
C68 C69 H69A 109.4 . . ? 
C70 C69 H69B 109.4 . . ? 
C68 C69 H69B 109.4 . . ? 
H69A C69 H69B 108.0 . . ? 
C69 C70 C71 111.7(5) . . ? 
C69 C70 H70A 109.3 . . ? 
C71 C70 H70A 109.3 . . ? 
C69 C70 H70B 109.3 . . ? 
C71 C70 H70B 109.3 . . ? 
H70A C70 H70B 107.9 . . ? 
C72 C71 C70 111.5(5) . . ? 
C72 C71 H71A 109.3 . . ? 
C70 C71 H71A 109.3 . . ? 
C72 C71 H71B 109.3 . . ? 
C70 C71 H71B 109.3 . . ? 
H71A C71 H71B 108.0 . . ? 
C71 C72 C67 111.8(5) . . ? 
C71 C72 H72A 109.3 . . ? 
C67 C72 H72A 109.3 . . ? 
C71 C72 H72B 109.3 . . ? 
C67 C72 H72B 109.3 . . ? 
H72A C72 H72B 107.9 . . ? 
 
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 H1WA Br1  0.85 2.48 3.282(3) 157.9 . 
O1W H1WB O3  0.86 1.75 2.603(4) 178.9 . 
O2W H2WA Br1  0.85 2.44 3.206(3) 149.7 . 
O2W H2WB O4  0.86 1.79 2.644(4) 178.0 . 
O3W H3WA Br2  0.85 2.38 3.177(3) 155.6 . 
O3W H3WB O4  0.85 1.79 2.642(4) 179.3 . 
O4W H4WA Br3  0.85 2.44 3.238(3) 155.2 . 
O4W H4WB Br2  0.86 2.44 3.288(3) 172.2 . 
O5W H5WA Br3  0.85 2.38 3.198(3) 161.3 . 
O5W H5WB O3  0.85 1.78 2.632(4) 179.1 . 
 
# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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  0.750  0.000       347       101 ' '
   2  0.750  0.250  0.000       347       101 ' '
   3  0.500  0.393  0.250       474       109 ' '
   4  1.000 -0.107  0.250       474       109 ' '
   5  0.250  0.250  0.500       347       101 ' '
   6  0.750  0.750  0.500       347       101 ' '
   7  0.500  0.607  0.750       473       109 ' '
   8  1.000  1.107  0.750       473       109 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?


_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.856 
_refine_diff_density_min   -0.864 
_refine_diff_density_rms    0.094 