#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:07:47 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305373 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720584.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720584
loop_
_publ_author_name
'Mangundu, Patrick'
'Ho, Curtis C.'
'Mole, Richard A.'
'Korb, Marcus'
'Fuller, Rebecca O.'
_publ_section_title
;
 Cubane lanthanoid complexes with tridentate [O, PO, O]
 coordination using tris(5-tert-butyl-2-hydroxyphenyl)-phosphine
 oxide ligands: synthesis, characterisation, and magnetic behaviour.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5408
_journal_page_last               5415
_journal_paper_doi               10.1039/d5dt02969d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety
'C124.75 H169.93 Dy4 O24 P4, 5.34(C2 H6 O) [+ solvent]'
_chemical_formula_sum            'C135.43 H201.97 Dy4 O29.34 P4'
_chemical_formula_weight         3073.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-27 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.7970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.42910(10)
_cell_length_b                   35.2632(3)
_cell_length_c                   28.8975(3)
_cell_measurement_reflns_used    40980
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.8800
_cell_measurement_theta_min      2.8810
_cell_volume                     15537.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            193736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.498
_diffrn_reflns_theta_max         66.498
_diffrn_reflns_theta_min         2.945
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.007
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6293
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1640
_refine_ls_number_reflns         27376
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0547P)²+4.9751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22219
_reflns_number_total             27376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02969d5.cif
_cod_data_source_block           MK-B-73-small
_cod_depositor_comments
'Adding full bibliography for 7720582--7720584.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720584
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_crystal_density_dciffrn   1.314
_shelx_estimated_absorpt_t_min   0.256
_shelx_estimated_absorpt_t_max   0.734
_oxdiff_exptl_absorpt_empirical_full_min 0.598
_oxdiff_exptl_absorpt_empirical_full_max 2.590
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2311(3) 0.36463(11) 0.85097(13) 0.0318(8) Uani 1 1 d . . . . .
C2 C 0.2950(3) 0.35968(11) 0.82152(14) 0.0332(8) Uani 1 1 d . . . . .
C3 C 0.3517(3) 0.32872(12) 0.82978(16) 0.0412(10) Uani 1 1 d . . . . .
H3 H 0.393893 0.324142 0.809686 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3467(3) 0.30473(12) 0.86706(16) 0.0434(10) Uani 1 1 d . . . . .
H4 H 0.386172 0.283946 0.872022 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2857(3) 0.30976(12) 0.89792(15) 0.0407(10) Uani 1 1 d . . . . .
C6 C 0.2283(3) 0.33989(12) 0.88868(14) 0.0366(9) Uani 1 1 d . . . . .
H6 H 0.185475 0.343968 0.908559 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2846(3) 0.28219(13) 0.93870(17) 0.0484(11) Uani 1 1 d . . . . .
C8 C 0.2664(5) 0.24231(16) 0.9185(2) 0.0760(17) Uani 1 1 d . . . . .
H8A H 0.265423 0.224193 0.944128 0.114 Uiso 1 1 calc R U . . .
H8B H 0.209465 0.242049 0.898082 0.114 Uiso 1 1 calc R U . . .
H8C H 0.312554 0.235180 0.900346 0.114 Uiso 1 1 calc R U . . .
C9 C 0.3747(4) 0.28213(18) 0.9696(2) 0.0748(17) Uani 1 1 d . . . . .
H9A H 0.373943 0.264458 0.995748 0.112 Uiso 1 1 calc R U . . .
H9B H 0.419519 0.274171 0.951012 0.112 Uiso 1 1 calc R U . . .
H9C H 0.388213 0.307706 0.981913 0.112 Uiso 1 1 calc R U . . .
C10 C 0.2143(5) 0.2927(2) 0.9685(2) 0.103(3) Uani 1 1 d . . . . .
H10A H 0.215589 0.274512 0.994212 0.154 Uiso 1 1 calc R U . . .
H10B H 0.225888 0.318267 0.981395 0.154 Uiso 1 1 calc R U . . .
H10C H 0.156464 0.292191 0.949033 0.154 Uiso 1 1 calc R U . . .
C11 C 0.0869(3) 0.38654(11) 0.78180(14) 0.0339(9) Uani 1 1 d . . . . .
C12 C 0.0263(2) 0.41283(12) 0.75864(14) 0.0347(9) Uani 1 1 d . . . . .
C13 C -0.0298(3) 0.40023(13) 0.71881(15) 0.0401(9) Uani 1 1 d . . . . .
H13 H -0.070727 0.417376 0.702168 0.048 Uiso 1 1 calc R U . . .
C14 C -0.0265(3) 0.36310(13) 0.70333(15) 0.0417(10) Uani 1 1 d . . . . .
H14 H -0.065924 0.355359 0.676484 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0331(3) 0.33664(12) 0.72598(15) 0.0395(9) Uani 1 1 d . . . . .
C16 C 0.0889(3) 0.34969(12) 0.76520(15) 0.0386(9) Uani 1 1 d . . . . .
H16 H 0.130375 0.332525 0.781379 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0379(3) 0.29533(13) 0.70956(17) 0.0475(11) Uani 1 1 d . . . . .
C18 C 0.1310(4) 0.28678(17) 0.7003(2) 0.0750(18) Uani 1 1 d . . . . .
H18A H 0.172923 0.291888 0.728637 0.113 Uiso 1 1 calc R U . . .
H18B H 0.135076 0.260061 0.691491 0.113 Uiso 1 1 calc R U . . .
H18C H 0.144689 0.302900 0.674714 0.113 Uiso 1 1 calc R U . . .
C19 C -0.0249(4) 0.28706(16) 0.66480(19) 0.0614(13) Uani 1 1 d . . . . .
H19A H -0.085136 0.292327 0.669832 0.092 Uiso 1 1 calc R U . . .
H19B H -0.010232 0.303185 0.639488 0.092 Uiso 1 1 calc R U . . .
H19C H -0.019845 0.260346 0.656266 0.092 Uiso 1 1 calc R U . . .
C20 C 0.0149(4) 0.26884(15) 0.7484(2) 0.0644(14) Uani 1 1 d . . . . .
H20A H 0.054752 0.273774 0.777548 0.097 Uiso 1 1 calc R U . . .
H20B H -0.045686 0.273552 0.753276 0.097 Uiso 1 1 calc R U . . .
H20C H 0.020838 0.242380 0.739014 0.097 Uiso 1 1 calc R U . . .
C21 C 0.0774(3) 0.40026(12) 0.87763(15) 0.0373(9) Uani 1 1 d . . . . .
C22 C 0.0783(3) 0.42600(13) 0.91476(15) 0.0411(10) Uani 1 1 d . . . . .
C23 C 0.0175(3) 0.42098(15) 0.94529(16) 0.0503(12) Uani 1 1 d . . . . .
H23 H 0.016194 0.438533 0.970123 0.060 Uiso 1 1 calc R U . . .
C24 C -0.0406(3) 0.39120(16) 0.94024(18) 0.0561(13) Uani 1 1 d . . . . .
H24 H -0.081146 0.388761 0.961721 0.067 Uiso 1 1 calc R U . . .
C25 C -0.0420(3) 0.36435(14) 0.90450(18) 0.0500(12) Uani 1 1 d . . . . .
C26 C 0.0176(3) 0.36994(13) 0.87367(16) 0.0433(10) Uani 1 1 d . . . . .
H26 H 0.017965 0.352435 0.848716 0.052 Uiso 1 1 calc R U . . .
C27 C -0.1029(3) 0.32995(16) 0.8998(2) 0.0590(14) Uani 1 1 d . . . . .
C28 C -0.1285(8) 0.3183(4) 0.8507(3) 0.210(8) Uani 1 1 d . . . . .
H28A H -0.075834 0.312640 0.836800 0.315 Uiso 1 1 calc R U . . .
H28B H -0.165467 0.295575 0.849393 0.315 Uiso 1 1 calc R U . . .
H28C H -0.161325 0.338828 0.833110 0.315 Uiso 1 1 calc R U . . .
C29 C -0.0567(6) 0.2972(2) 0.9243(4) 0.137(4) Uani 1 1 d . . . . .
H29A H -0.002601 0.292267 0.911410 0.205 Uiso 1 1 calc R U . . .
H29B H -0.042351 0.302857 0.957762 0.205 Uiso 1 1 calc R U . . .
H29C H -0.094621 0.274783 0.919840 0.205 Uiso 1 1 calc R U . . .
C30 C -0.1846(6) 0.3380(2) 0.9185(6) 0.229(9) Uani 1 1 d . . . . .
H30A H -0.170457 0.345871 0.951279 0.344 Uiso 1 1 calc R U . . .
H30B H -0.216750 0.358293 0.900165 0.344 Uiso 1 1 calc R U . . .
H30C H -0.220891 0.315039 0.916448 0.344 Uiso 1 1 calc R U . . .
C281 C -0.1040(3) 0.58256(16) 0.77041(18) 0.0587(13) Uani 1 1 d . . . . .
H28D H -0.118479 0.608100 0.758245 0.088 Uiso 1 1 calc R U . . .
H28E H -0.155382 0.566076 0.762849 0.088 Uiso 1 1 calc R U . . .
H28F H -0.086897 0.583722 0.804462 0.088 Uiso 1 1 calc R U . . .
C31 C 0.3927(2) 0.41777(11) 0.61977(13) 0.0314(8) Uani 1 1 d . . . . .
C32 C 0.3584(2) 0.45194(12) 0.59858(14) 0.0349(9) Uani 1 1 d . . . . .
C33 C 0.3516(3) 0.45437(14) 0.54995(14) 0.0427(10) Uani 1 1 d . . . . .
H33 H 0.331602 0.477309 0.534714 0.051 Uiso 1 1 calc R U . . .
C34 C 0.3733(3) 0.42435(15) 0.52356(15) 0.0464(11) Uani 1 1 d . . . . .
H34 H 0.367018 0.427150 0.490523 0.056 Uiso 1 1 calc R U . . .
C35 C 0.4040(3) 0.39007(14) 0.54344(15) 0.0427(10) Uani 1 1 d . . . . .
C36 C 0.4142(3) 0.38765(12) 0.59215(15) 0.0384(9) Uani 1 1 d . . . . .
H36 H 0.436472 0.364868 0.607003 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4253(4) 0.35549(16) 0.51524(18) 0.0598(14) Uani 1 1 d . . . . .
C38 C 0.4078(5) 0.3625(2) 0.4633(2) 0.104(3) Uani 1 1 d . . . . .
H38A H 0.346746 0.370561 0.454235 0.156 Uiso 1 1 calc R U . . .
H38B H 0.447109 0.382451 0.455213 0.156 Uiso 1 1 calc R U . . .
H38C H 0.418079 0.339134 0.446660 0.156 Uiso 1 1 calc R U . . .
C039 C 0.1366(4) 0.49818(15) 0.49572(18) 0.0571(13) Uani 1 1 d . . . . .
H03A H 0.165773 0.494160 0.468276 0.086 Uiso 1 1 calc R U . . .
H03B H 0.083834 0.513583 0.486802 0.086 Uiso 1 1 calc R U . . .
H03C H 0.176639 0.511339 0.520100 0.086 Uiso 1 1 calc R U . . .
C39 C 0.3631(7) 0.3232(2) 0.5254(3) 0.139(4) Uani 1 1 d . . . . .
H39A H 0.302119 0.331178 0.515755 0.209 Uiso 1 1 calc R U . . .
H39B H 0.374926 0.300528 0.507840 0.209 Uiso 1 1 calc R U . . .
H39C H 0.372751 0.317577 0.558972 0.209 Uiso 1 1 calc R U . . .
C40 C 0.5178(5) 0.3432(2) 0.5300(2) 0.095(2) Uani 1 1 d . . . . .
H40A H 0.528052 0.338757 0.563828 0.143 Uiso 1 1 calc R U . . .
H40B H 0.528546 0.319742 0.513585 0.143 Uiso 1 1 calc R U . . .
H40C H 0.557576 0.363059 0.522139 0.143 Uiso 1 1 calc R U . . .
C41 C 0.5013(2) 0.44807(11) 0.70034(14) 0.0331(8) Uani 1 1 d . . . . .
C42 C 0.5233(2) 0.45467(12) 0.74849(14) 0.0343(9) Uani 1 1 d . . . . .
C43 C 0.5981(3) 0.47704(14) 0.76301(15) 0.0427(10) Uani 1 1 d . . . . .
H43 H 0.614688 0.482571 0.795326 0.051 Uiso 1 1 calc R U . . .
C44 C 0.6475(3) 0.49102(14) 0.73096(17) 0.0477(11) Uani 1 1 d . . . . .
H44 H 0.698242 0.505572 0.741985 0.057 Uiso 1 1 calc R U . . .
C45 C 0.6257(3) 0.48463(13) 0.68287(15) 0.0396(10) Uani 1 1 d . . . . .
C46 C 0.5515(3) 0.46296(12) 0.66832(14) 0.0351(9) Uani 1 1 d . . . . .
H46 H 0.534441 0.458138 0.635862 0.042 Uiso 1 1 calc R U . . .
C47 C 0.6840(3) 0.49961(15) 0.64763(17) 0.0526(12) Uani 1 1 d . . . . .
C48 C 0.6358(4) 0.5010(2) 0.5984(2) 0.0763(19) Uani 1 1 d . . . . .
H48A H 0.614194 0.475559 0.588939 0.114 Uiso 1 1 calc R U . . .
H48B H 0.586205 0.518495 0.596834 0.114 Uiso 1 1 calc R U . . .
H48C H 0.675701 0.509696 0.577277 0.114 Uiso 1 1 calc R U . . .
C49 C 0.7170(8) 0.5383(3) 0.6620(3) 0.168(6) Uani 1 1 d . . . . .
H49A H 0.748400 0.537462 0.694179 0.252 Uiso 1 1 calc R U . . .
H49B H 0.756849 0.547082 0.640932 0.252 Uiso 1 1 calc R U . . .
H49C H 0.667353 0.555881 0.660489 0.252 Uiso 1 1 calc R U . . .
C50 C 0.7604(5) 0.4721(3) 0.6490(3) 0.136(4) Uani 1 1 d . . . . .
H50A H 0.738005 0.446827 0.639472 0.205 Uiso 1 1 calc R U . . .
H50B H 0.799563 0.480838 0.627485 0.205 Uiso 1 1 calc R U . . .
H50C H 0.792880 0.470937 0.680870 0.205 Uiso 1 1 calc R U . . .
C51 C 0.4549(3) 0.36961(12) 0.69910(13) 0.0347(9) Uani 1 1 d . . . . .
C52 C 0.4032(3) 0.33928(12) 0.70913(15) 0.0399(10) Uani 1 1 d . . . . .
C53 C 0.4416(3) 0.30343(13) 0.71754(17) 0.0494(11) Uani 1 1 d . . . . .
H53 H 0.406678 0.282562 0.724293 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5296(3) 0.29823(14) 0.71609(18) 0.0518(12) Uani 1 1 d . . . . .
H54 H 0.554405 0.273714 0.721869 0.062 Uiso 1 1 calc R U . . .
C55 C 0.5829(3) 0.32804(13) 0.70636(16) 0.0458(11) Uani 1 1 d . . . . .
C56 C 0.5441(3) 0.36350(13) 0.69822(15) 0.0400(10) Uani 1 1 d . . . . .
H56 H 0.579579 0.384316 0.691841 0.048 Uiso 1 1 calc R U . . .
C57 C 0.6818(3) 0.32332(15) 0.70475(19) 0.0572(13) Uani 1 1 d . . . . .
C58 C 0.7344(4) 0.3543(2) 0.7333(3) 0.101(3) Uani 1 1 d . . . . .
H58A H 0.725374 0.352552 0.766060 0.152 Uiso 1 1 calc R U . . .
H58B H 0.796876 0.351155 0.731394 0.152 Uiso 1 1 calc R U . . .
H58C H 0.714769 0.379240 0.720754 0.152 Uiso 1 1 calc R U . . .
C59 C 0.6955(5) 0.3259(3) 0.6544(3) 0.134(4) Uani 1 1 d . . . . .
H59A H 0.672413 0.350171 0.641222 0.201 Uiso 1 1 calc R U . . .
H59B H 0.758314 0.324344 0.652625 0.201 Uiso 1 1 calc R U . . .
H59C H 0.664677 0.305031 0.636587 0.201 Uiso 1 1 calc R U . . .
C60 C 0.7174(4) 0.2858(2) 0.7259(3) 0.093(2) Uani 1 1 d . . . . .
H60A H 0.708104 0.284410 0.758619 0.140 Uiso 1 1 calc R U . . .
H60B H 0.686607 0.264762 0.708249 0.140 Uiso 1 1 calc R U . . .
H60C H 0.780244 0.284075 0.724288 0.140 Uiso 1 1 calc R U . . .
C61 C 0.2843(2) 0.62733(11) 0.66158(13) 0.0317(8) Uani 1 1 d . . . . .
C62 C 0.2773(3) 0.63571(11) 0.70832(14) 0.0353(9) Uani 1 1 d . . . . .
C63 C 0.3058(3) 0.67142(13) 0.72599(16) 0.0491(12) Uani 1 1 d . . . . .
H63 H 0.301879 0.677689 0.757575 0.059 Uiso 1 1 calc R U . . .
C64 C 0.3396(3) 0.69751(14) 0.69787(17) 0.0534(12) Uani 1 1 d . . . . .
H64 H 0.358181 0.721509 0.710641 0.064 Uiso 1 1 calc R U . . .
C65 C 0.3473(3) 0.68975(12) 0.65118(16) 0.0445(11) Uani 1 1 d . . . . .
C66 C 0.3185(3) 0.65429(12) 0.63372(15) 0.0390(9) Uani 1 1 d . . . . .
H66 H 0.322224 0.648270 0.602038 0.047 Uiso 1 1 calc R U . . .
C67 C 0.3831(3) 0.71914(13) 0.62032(17) 0.0543(13) Uani 1 1 d D . . . .
C68 C 0.3892(8) 0.7032(3) 0.5703(3) 0.057(3) Uani 0.502(12) 1 d D . P A 1
H68A H 0.331481 0.693966 0.555868 0.085 Uiso 0.502(12) 1 calc R U P A 1
H68B H 0.408459 0.723413 0.550934 0.085 Uiso 0.502(12) 1 calc R U P A 1
H68C H 0.431517 0.682312 0.572901 0.085 Uiso 0.502(12) 1 calc R U P A 1
C69 C 0.4681(8) 0.7330(4) 0.6422(5) 0.095(6) Uani 0.502(12) 1 d D . P A 1
H69A H 0.489788 0.751803 0.621823 0.142 Uiso 0.502(12) 1 calc R U P A 1
H69B H 0.462565 0.744729 0.672384 0.142 Uiso 0.502(12) 1 calc R U P A 1
H69C H 0.509516 0.711760 0.647328 0.142 Uiso 0.502(12) 1 calc R U P A 1
C70 C 0.3142(8) 0.7515(3) 0.6108(5) 0.071(4) Uani 0.502(12) 1 d D . P A 1
H70A H 0.257950 0.740879 0.596063 0.107 Uiso 0.502(12) 1 calc R U P A 1
H70B H 0.306780 0.763587 0.640489 0.107 Uiso 0.502(12) 1 calc R U P A 1
H70C H 0.334316 0.770316 0.589932 0.107 Uiso 0.502(12) 1 calc R U P A 1
C69' C 0.4136(10) 0.7565(3) 0.6480(4) 0.077(5) Uani 0.498(12) 1 d D . P A 2
H69D H 0.455338 0.750031 0.675934 0.115 Uiso 0.498(12) 1 calc R U P A 2
H69E H 0.441822 0.773364 0.627869 0.115 Uiso 0.498(12) 1 calc R U P A 2
H69F H 0.362540 0.769212 0.657329 0.115 Uiso 0.498(12) 1 calc R U P A 2
C68' C 0.4706(9) 0.7034(3) 0.6068(6) 0.097(7) Uani 0.498(12) 1 d D . P A 2
H68D H 0.511370 0.697558 0.635375 0.145 Uiso 0.498(12) 1 calc R U P A 2
H68E H 0.458478 0.680355 0.588075 0.145 Uiso 0.498(12) 1 calc R U P A 2
H68F H 0.496779 0.722554 0.588607 0.145 Uiso 0.498(12) 1 calc R U P A 2
C70' C 0.3218(10) 0.7281(4) 0.5792(5) 0.109(8) Uani 0.498(12) 1 d D . P A 2
H70D H 0.347532 0.746985 0.560528 0.163 Uiso 0.498(12) 1 calc R U P A 2
H70E H 0.308065 0.705016 0.560536 0.163 Uiso 0.498(12) 1 calc R U P A 2
H70F H 0.267857 0.738236 0.588454 0.163 Uiso 0.498(12) 1 calc R U P A 2
C71 C 0.1300(3) 0.58084(12) 0.63535(13) 0.0345(9) Uani 1 1 d . . . . .
C72 C 0.0881(3) 0.54577(12) 0.62332(13) 0.0356(9) Uani 1 1 d . . . . .
C73 C -0.0040(3) 0.54556(14) 0.61391(15) 0.0433(10) Uani 1 1 d . . . . .
H73 H -0.033945 0.522318 0.606330 0.052 Uiso 1 1 calc R U . . .
C74 C -0.0515(3) 0.57837(14) 0.61546(15) 0.0449(11) Uani 1 1 d . . . . .
H74 H -0.113639 0.577297 0.608332 0.054 Uiso 1 1 calc R U . . .
C75 C -0.0109(3) 0.61350(13) 0.62729(15) 0.0428(10) Uani 1 1 d . . . . .
C76 C 0.0806(3) 0.61376(13) 0.63729(14) 0.0389(9) Uani 1 1 d . . . . .
H76 H 0.109937 0.637015 0.645653 0.047 Uiso 1 1 calc R U . . .
C77 C -0.0643(3) 0.65041(15) 0.62715(19) 0.0571(13) Uani 1 1 d . . . . .
C78 C -0.0718(11) 0.6675(4) 0.5810(4) 0.278(12) Uani 1 1 d . . . . .
H78A H -0.013078 0.672239 0.573298 0.417 Uiso 1 1 calc R U . . .
H78B H -0.103600 0.650261 0.557768 0.417 Uiso 1 1 calc R U . . .
H78C H -0.103782 0.691520 0.580818 0.417 Uiso 1 1 calc R U . . .
C79 C -0.1518(6) 0.6438(2) 0.6375(5) 0.176(6) Uani 1 1 d . . . . .
H79A H -0.148194 0.632212 0.668591 0.264 Uiso 1 1 calc R U . . .
H79B H -0.183336 0.667920 0.637010 0.264 Uiso 1 1 calc R U . . .
H79C H -0.183154 0.626661 0.613960 0.264 Uiso 1 1 calc R U . . .
C80 C -0.0225(7) 0.6776(3) 0.6619(6) 0.265(11) Uani 1 1 d . . . . .
H80A H 0.037227 0.682848 0.656019 0.397 Uiso 1 1 calc R U . . .
H80B H -0.056439 0.701174 0.659516 0.397 Uiso 1 1 calc R U . . .
H80C H -0.020322 0.666886 0.693337 0.397 Uiso 1 1 calc R U . . .
C81 C 0.2679(3) 0.57858(12) 0.58069(13) 0.0335(8) Uani 1 1 d . . . . .
C91 C 0.0800(3) 0.57552(11) 0.87406(13) 0.0318(8) Uani 1 1 d . . . . .
C82 C 0.3412(3) 0.56153(12) 0.56657(14) 0.0401(10) Uani 1 1 d . . . . .
C92 C 0.0545(2) 0.53712(11) 0.87834(13) 0.0317(8) Uani 1 1 d . . . . .
C93 C -0.0182(3) 0.53081(13) 0.90070(14) 0.0410(10) Uani 1 1 d . . . . .
H93 H -0.034721 0.505534 0.906706 0.049 Uiso 1 1 calc R U . . .
C83 C 0.3527(3) 0.56442(14) 0.51982(16) 0.0496(11) Uani 1 1 d . . . . .
H83 H 0.402131 0.552807 0.509766 0.059 Uiso 1 1 calc R U . . .
C84 C 0.2937(3) 0.58374(15) 0.48814(15) 0.0527(12) Uani 1 1 d . . . . .
H84 H 0.303902 0.585318 0.456595 0.063 Uiso 1 1 calc R U . . .
C94 C -0.0671(3) 0.56085(13) 0.91435(15) 0.0424(10) Uani 1 1 d . . . . .
H94 H -0.116407 0.555364 0.929248 0.051 Uiso 1 1 calc R U . . .
C85 C 0.2195(3) 0.60116(14) 0.50029(15) 0.0463(11) Uani 1 1 d . . . . .
C95 C -0.0466(3) 0.59864(13) 0.90706(14) 0.0399(10) Uani 1 1 d . . . . .
C96 C 0.0298(3) 0.60498(12) 0.88784(13) 0.0361(9) Uani 1 1 d . . . . .
H96 H 0.048207 0.630353 0.884038 0.043 Uiso 1 1 calc R U . . .
C86 C 0.2082(3) 0.59794(12) 0.54720(14) 0.0393(9) Uani 1 1 d . . . . .
H86 H 0.158055 0.609298 0.556874 0.047 Uiso 1 1 calc R U . . .
C97 C -0.1037(3) 0.63256(15) 0.91725(17) 0.0504(12) Uani 1 1 d . . . . .
C87 C 0.1543(3) 0.62335(16) 0.46437(16) 0.0540(12) Uani 1 1 d . . . . .
C100 C -0.0495(4) 0.66106(15) 0.94947(19) 0.0588(13) Uani 1 1 d . . . . .
H10D H 0.000509 0.669563 0.934938 0.088 Uiso 1 1 calc R U . . .
H10E H -0.086136 0.682910 0.954538 0.088 Uiso 1 1 calc R U . . .
H10F H -0.028085 0.648959 0.979583 0.088 Uiso 1 1 calc R U . . .
C88 C 0.0754(4) 0.6380(3) 0.4855(2) 0.100(3) Uani 1 1 d . . . . .
H88A H 0.044062 0.616549 0.496706 0.150 Uiso 1 1 calc R U . . .
H88B H 0.095863 0.655014 0.511734 0.150 Uiso 1 1 calc R U . . .
H88C H 0.035908 0.651876 0.461545 0.150 Uiso 1 1 calc R U . . .
C99 C -0.1812(3) 0.61979(17) 0.9408(2) 0.0644(15) Uani 1 1 d . . . . .
H99A H -0.216741 0.601478 0.920600 0.097 Uiso 1 1 calc R U . . .
H99B H -0.159186 0.607879 0.970946 0.097 Uiso 1 1 calc R U . . .
H99C H -0.217237 0.641830 0.945901 0.097 Uiso 1 1 calc R U . . .
C89 C 0.2022(4) 0.65664(19) 0.4472(2) 0.083(2) Uani 1 1 d . . . . .
H89A H 0.225508 0.672805 0.473797 0.125 Uiso 1 1 calc R U . . .
H89B H 0.250673 0.647365 0.431956 0.125 Uiso 1 1 calc R U . . .
H89C H 0.161562 0.671343 0.424697 0.125 Uiso 1 1 calc R U . . .
C98 C -0.1384(4) 0.65249(17) 0.87090(19) 0.0667(16) Uani 1 1 d . . . . .
H98A H -0.173353 0.634591 0.849804 0.100 Uiso 1 1 calc R U . . .
H98B H -0.175087 0.674067 0.876967 0.100 Uiso 1 1 calc R U . . .
H98C H -0.088912 0.661543 0.856330 0.100 Uiso 1 1 calc R U . . .
C90 C 0.1169(5) 0.5974(2) 0.4238(2) 0.094(2) Uani 1 1 d . . . . .
H90A H 0.086241 0.576051 0.435792 0.140 Uiso 1 1 calc R U . . .
H90B H 0.075720 0.611705 0.401123 0.140 Uiso 1 1 calc R U . . .
H90C H 0.164831 0.587727 0.408381 0.140 Uiso 1 1 calc R U . . .
C101 C 0.2661(3) 0.56524(11) 0.89299(13) 0.0303(8) Uani 1 1 d . . . . .
C102 C 0.3513(3) 0.56259(11) 0.87958(13) 0.0318(8) Uani 1 1 d . . . . .
C103 C 0.4178(3) 0.54703(13) 0.91291(15) 0.0395(10) Uani 1 1 d . . . . .
H103 H 0.474749 0.543540 0.904936 0.047 Uiso 1 1 calc R U . . .
C104 C 0.4020(3) 0.53671(13) 0.95707(14) 0.0411(10) Uani 1 1 d . . . . .
H104 H 0.448975 0.526632 0.978659 0.049 Uiso 1 1 calc R U . . .
C105 C 0.3199(3) 0.54048(12) 0.97119(13) 0.0340(9) Uani 1 1 d . . . . .
C106 C 0.2535(3) 0.55442(11) 0.93773(13) 0.0322(8) Uani 1 1 d . . . . .
H106 H 0.196357 0.556705 0.945826 0.039 Uiso 1 1 calc R U . . .
C107 C 0.3026(3) 0.53222(14) 1.02136(14) 0.0423(10) Uani 1 1 d . . . . .
C108 C 0.2201(4) 0.50918(17) 1.02120(17) 0.0617(14) Uani 1 1 d . . . . .
H10G H 0.171015 0.521908 1.001783 0.093 Uiso 1 1 calc R U . . .
H10H H 0.228307 0.483917 1.008417 0.093 Uiso 1 1 calc R U . . .
H10I H 0.207517 0.506771 1.053290 0.093 Uiso 1 1 calc R U . . .
C109 C 0.2884(4) 0.57128(16) 1.04381(17) 0.0595(13) Uani 1 1 d . . . . .
H10J H 0.341175 0.586846 1.044349 0.089 Uiso 1 1 calc R U . . .
H10K H 0.238342 0.584138 1.025371 0.089 Uiso 1 1 calc R U . . .
H10L H 0.276735 0.567515 1.075888 0.089 Uiso 1 1 calc R U . . .
C110 C 0.3804(4) 0.51362(17) 1.05097(17) 0.0589(13) Uani 1 1 d . . . . .
H11A H 0.432872 0.529182 1.050396 0.088 Uiso 1 1 calc R U . . .
H11B H 0.368998 0.511240 1.083281 0.088 Uiso 1 1 calc R U . . .
H11C H 0.389788 0.488385 1.038409 0.088 Uiso 1 1 calc R U . . .
C111 C 0.1962(3) 0.63451(11) 0.85177(13) 0.0335(9) Uani 1 1 d . . . . .
C112 C 0.1602(3) 0.65811(12) 0.81469(14) 0.0356(9) Uani 1 1 d . . . . .
C113 C 0.1641(3) 0.69713(13) 0.82072(16) 0.0450(10) Uani 1 1 d . . . . .
H113 H 0.139872 0.713295 0.795758 0.054 Uiso 1 1 calc R U . . .
C114 C 0.2028(3) 0.71265(13) 0.86256(16) 0.0511(12) Uani 1 1 d . . . . .
H114 H 0.203876 0.739446 0.865973 0.061 Uiso 1 1 calc R U . . .
C115 C 0.2408(3) 0.69002(13) 0.90042(16) 0.0497(11) Uani 1 1 d . . . . .
C116 C 0.2360(3) 0.65109(13) 0.89385(15) 0.0423(10) Uani 1 1 d . . . . .
H116 H 0.260602 0.635010 0.918812 0.051 Uiso 1 1 calc R U . . .
C117 C 0.2814(5) 0.70849(16) 0.94661(19) 0.0797(19) Uani 1 1 d . . . . .
C119 C 0.2056(7) 0.7299(2) 0.9668(3) 0.127(3) Uani 1 1 d . . . . .
H11D H 0.160192 0.711645 0.972139 0.190 Uiso 1 1 calc R U . . .
H11E H 0.229467 0.742110 0.996472 0.190 Uiso 1 1 calc R U . . .
H11F H 0.179982 0.749138 0.944352 0.190 Uiso 1 1 calc R U . . .
C120 C 0.3477(7) 0.7372(2) 0.9393(3) 0.135(4) Uani 1 1 d . . . . .
H12A H 0.320957 0.756190 0.916704 0.203 Uiso 1 1 calc R U . . .
H12B H 0.369473 0.749693 0.969129 0.203 Uiso 1 1 calc R U . . .
H12C H 0.396561 0.724912 0.927203 0.203 Uiso 1 1 calc R U . . .
C118 C 0.3236(6) 0.67911(19) 0.9818(2) 0.105(3) Uani 1 1 d . . . . .
H11G H 0.279951 0.659958 0.986804 0.158 Uiso 1 1 calc R U . . .
H11H H 0.372521 0.666866 0.969662 0.158 Uiso 1 1 calc R U . . .
H11I H 0.345432 0.691647 1.011588 0.158 Uiso 1 1 calc R U . . .
C200 C 0.5675(5) 0.3756(2) 0.8618(3) 0.097(3) Uani 1 1 d . . . . .
H20D H 0.611030 0.368589 0.889330 0.116 Uiso 1 1 calc R U . B 1
H20E H 0.510627 0.364444 0.866661 0.116 Uiso 1 1 calc R U . B 1
C201 C 0.5909(7) 0.3597(3) 0.8253(4) 0.078(3) Uani 0.680(13) 1 d . . P C 1
H20F H 0.594665 0.332203 0.830031 0.118 Uiso 0.680(13) 1 calc R U P C 1
H20G H 0.547410 0.365377 0.797774 0.118 Uiso 0.680(13) 1 calc R U P C 1
H20H H 0.648231 0.369539 0.820537 0.118 Uiso 0.680(13) 1 calc R U P C 1
C301 C 0.5767(15) 0.3503(6) 0.8915(9) 0.093(8) Uani 0.320(13) 1 d . . P C 2
H30D H 0.580353 0.325717 0.876054 0.139 Uiso 0.320(13) 1 calc R U P C 2
H30E H 0.630713 0.354717 0.913461 0.139 Uiso 0.320(13) 1 calc R U P C 2
H30F H 0.526469 0.350314 0.908501 0.139 Uiso 0.320(13) 1 calc R U P C 2
C202 C 0.1114(4) 0.46047(15) 0.51409(17) 0.0558(12) Uani 1 1 d . . . . .
H20I H 0.072000 0.447074 0.489089 0.067 Uiso 1 1 calc R U . . .
H20J H 0.164796 0.444830 0.522384 0.067 Uiso 1 1 calc R U . . .
C205 C 0.1571(4) 0.39389(16) 0.6372(2) 0.0663(14) Uani 1 1 d D . . . .
H20K H 0.099859 0.386768 0.646118 0.080 Uiso 1 1 calc R U . D 1
H20L H 0.203545 0.386031 0.662898 0.080 Uiso 1 1 calc R U . D 1
C206 C 0.1693(4) 0.37260(19) 0.5930(3) 0.057(2) Uani 0.774(11) 1 d . . P E 1
H20M H 0.166563 0.345251 0.598688 0.085 Uiso 0.774(11) 1 calc R U P E 1
H20N H 0.122721 0.379757 0.567563 0.085 Uiso 0.774(11) 1 calc R U P E 1
H20O H 0.226472 0.379019 0.584355 0.085 Uiso 0.774(11) 1 calc R U P E 1
C306 C 0.1928(12) 0.3559(4) 0.6357(6) 0.040(6) Uani 0.226(11) 1 d D . P E 2
H30G H 0.150720 0.337510 0.644723 0.060 Uiso 0.226(11) 1 calc R U P E 2
H30H H 0.203878 0.350307 0.603938 0.060 Uiso 0.226(11) 1 calc R U P E 2
H30I H 0.247882 0.354192 0.657584 0.060 Uiso 0.226(11) 1 calc R U P E 2
C207 C -0.1587(4) 0.4711(2) 0.8167(2) 0.0737(17) Uani 1 1 d . . . . .
H20P H -0.204981 0.489115 0.822595 0.088 Uiso 1 1 calc R U . . .
H20Q H -0.107504 0.474797 0.841467 0.088 Uiso 1 1 calc R U . . .
C208 C -0.1918(5) 0.4316(2) 0.8193(3) 0.088(2) Uani 1 1 d . . . . .
H20R H -0.208278 0.427239 0.850284 0.132 Uiso 1 1 calc R U . . .
H20S H -0.243199 0.428019 0.795217 0.132 Uiso 1 1 calc R U . . .
H20T H -0.145767 0.413708 0.814081 0.132 Uiso 1 1 calc R U . . .
O1 O 0.19482(16) 0.43971(7) 0.83180(9) 0.0300(5) Uani 1 1 d . . . . .
O2 O 0.29881(17) 0.38332(7) 0.78558(9) 0.0342(6) Uani 1 1 d . . . . .
O3 O 0.02288(17) 0.44837(8) 0.77417(10) 0.0357(6) Uani 1 1 d . . . . .
O4 O 0.13623(19) 0.45545(8) 0.92287(10) 0.0408(7) Uani 1 1 d . . . . .
H4A H 0.170096 0.455201 0.902716 0.061 Uiso 1 1 calc R U . . .
O5 O 0.33045(16) 0.42609(7) 0.70252(9) 0.0309(6) Uani 1 1 d . . . . .
O6 O 0.33615(17) 0.48059(8) 0.62449(9) 0.0338(6) Uani 1 1 d . . . . .
O7 O 0.47622(17) 0.44063(8) 0.77965(9) 0.0342(6) Uani 1 1 d . . . . .
O8 O 0.31522(19) 0.34235(8) 0.71102(11) 0.0429(7) Uani 1 1 d . . . . .
H8 H 0.299018 0.364826 0.705281 0.064 Uiso 1 1 calc R U . . .
O9 O 0.29107(16) 0.55044(7) 0.67164(9) 0.0301(6) Uani 1 1 d . . . . .
O10 O 0.24435(18) 0.61031(7) 0.73543(9) 0.0344(6) Uani 1 1 d . . . . .
O11 O 0.13465(17) 0.51423(8) 0.62058(9) 0.0343(6) Uani 1 1 d . . . . .
O12 O 0.40323(19) 0.54232(9) 0.59671(10) 0.0420(7) Uani 1 1 d . . . . .
H12 H 0.389442 0.542584 0.623721 0.063 Uiso 1 1 calc R U . . .
O13 O 0.17572(16) 0.56550(7) 0.80373(8) 0.0301(6) Uani 1 1 d . . . . .
O14 O 0.09910(17) 0.50871(8) 0.86225(9) 0.0333(6) Uani 1 1 d . . . . .
O15 O 0.36635(17) 0.57364(8) 0.83761(9) 0.0343(6) Uani 1 1 d . . . . .
O16 O 0.11936(19) 0.64435(8) 0.77263(10) 0.0412(7) Uani 1 1 d . . . . .
H16A H 0.120918 0.620540 0.773050 0.062 Uiso 1 1 calc R U . . .
O17 O 0.19248(15) 0.45410(7) 0.73772(8) 0.0271(5) Uani 1 1 d . . . . .
H17 H 0.159678 0.429988 0.729354 0.033 Uiso 1 1 calc R U . . .
O18 O 0.27823(16) 0.50172(7) 0.81108(9) 0.0294(5) Uani 1 1 d . . . . .
H18 H 0.296266 0.506014 0.845410 0.035 Uiso 1 1 calc R U . . .
O19 O 0.17088(15) 0.52539(7) 0.72543(8) 0.0272(5) Uani 1 1 d . . . . .
H19 H 0.126476 0.543458 0.709050 0.033 Uiso 1 1 calc R U . . .
O20 O 0.35013(16) 0.49870(7) 0.73664(8) 0.0289(5) Uani 1 1 d . . . . .
H20 H 0.409731 0.500373 0.727208 0.035 Uiso 1 1 calc R U . . .
O21 O 0.39353(18) 0.43953(9) 0.86320(9) 0.0415(8) Uani 1 1 d . . . . .
H21A H 0.39358(18) 0.4239(9) 0.8732(6) 0.050 Uiso 1 1 calc R U . . .
H21B H 0.4101(10) 0.4536(8) 0.8741(6) 0.050 Uiso 1 1 calc R U . . .
O22 O 0.16018(18) 0.43390(8) 0.63204(10) 0.0391(6) Uani 1 1 d . . . . .
H22 H 0.122191 0.442363 0.605016 0.047 Uiso 1 1 calc R U . . .
O23 O -0.00583(17) 0.52941(8) 0.76522(10) 0.0377(6) Uani 1 1 d . . . . .
H23A H -0.056204 0.514451 0.767503 0.045 Uiso 1 1 calc R U . . .
O25 O 0.5586(2) 0.41512(10) 0.86142(11) 0.0548(8) Uani 1 1 d . . . . .
H25 H 0.551685 0.422957 0.833652 0.082 Uiso 1 1 calc R U . . .
O27 O 0.0682(2) 0.46418(10) 0.55446(10) 0.0493(8) Uani 1 1 d . . . . .
H27 H 0.087770 0.483293 0.569990 0.074 Uiso 1 1 calc R U . . .
O29 O -0.1339(2) 0.47903(10) 0.77253(14) 0.0597(9) Uani 1 1 d . . . . .
H29 H -0.094199 0.463936 0.767572 0.090 Uiso 1 1 calc R U . . .
P1 P 0.15217(6) 0.40129(3) 0.83546(3) 0.0315(2) Uani 1 1 d . . . . .
P2 P 0.41243(6) 0.41627(3) 0.68214(3) 0.0300(2) Uani 1 1 d . . . . .
P3 P 0.24720(6) 0.58180(3) 0.64018(3) 0.0313(2) Uani 1 1 d . . . . .
P4 P 0.17971(6) 0.58395(3) 0.85150(3) 0.0297(2) Uani 1 1 d . . . . .
Dy1 Dy 0.12614(2) 0.49455(2) 0.78882(2) 0.02844(6) Uani 1 1 d . . . . .
Dy2 Dy 0.33064(2) 0.44544(2) 0.78425(2) 0.02832(6) Uani 1 1 d . . . . .
Dy3 Dy 0.23633(2) 0.48538(2) 0.67392(2) 0.02873(6) Uani 1 1 d . . . . .
Dy4 Dy 0.30067(2) 0.55522(2) 0.76418(2) 0.02884(6) Uani 1 1 d . . . . .
C212 C 0.2843(11) 0.2196(5) 0.7794(5) 0.145(6) Uani 0.7 1 d D . P . .
H21C H 0.221458 0.217641 0.780956 0.217 Uiso 0.7 1 calc R U P . .
H21D H 0.317562 0.206042 0.805985 0.217 Uiso 0.7 1 calc R U P . .
H21E H 0.301702 0.246349 0.780657 0.217 Uiso 0.7 1 calc R U P . .
C211 C 0.3034(11) 0.2020(6) 0.7336(8) 0.282(18) Uani 0.7 1 d D . P . .
H21F H 0.291442 0.174463 0.731047 0.339 Uiso 0.7 1 calc R U P . .
H21G H 0.275268 0.215568 0.705218 0.339 Uiso 0.7 1 calc R U P . .
O500 O 0.3951(10) 0.2112(5) 0.7472(6) 0.227(8) Uani 0.7 1 d D . P . .
H500 H 0.410799 0.205423 0.775398 0.341 Uiso 0.7 1 calc R U P . .
O60 O 0.3158(2) 0.43817(11) 0.93957(12) 0.0585(9) Uani 0.95 1 d . . P . .
H60 H 0.265736 0.447604 0.939120 0.088 Uiso 0.95 1 calc R U P . .
C400 C 0.3313(4) 0.41058(17) 0.97576(18) 0.0600(14) Uani 0.95 1 d . . P . .
H40D H 0.286410 0.390369 0.970292 0.072 Uiso 0.95 1 calc R U P . .
H40E H 0.327596 0.422533 1.006396 0.072 Uiso 0.95 1 calc R U P . .
C401 C 0.4191(4) 0.3942(2) 0.9761(3) 0.0792(19) Uani 0.95 1 d . . P . .
H40F H 0.430300 0.375179 1.000978 0.119 Uiso 0.95 1 calc R U P . .
H40G H 0.422163 0.382291 0.945787 0.119 Uiso 0.95 1 calc R U P . .
H40H H 0.463229 0.414362 0.981786 0.119 Uiso 0.95 1 calc R U P . .
C280 C -0.0296(3) 0.56693(13) 0.74848(16) 0.0436(10) Uani 1 1 d . . . . .
H28G H -0.046666 0.566224 0.714043 0.052 Uiso 1 1 calc R U . . .
H28H H 0.021863 0.583881 0.755683 0.052 Uiso 1 1 calc R U . . .
O24 O 0.43776(18) 0.57737(9) 0.74986(10) 0.0393(6) Uani 1 1 d . . . F 1
H24A H 0.436192 0.604419 0.758866 0.047 Uiso 1 1 calc R U . F 1
H24B H 0.478696 0.565300 0.775339 0.047 Uiso 1 1 calc R U . F 1
C600 C 0.4874(9) 0.5783(4) 0.7129(4) 0.033(3) Uani 0.31 1 d . . P F 1
H60D H 0.449038 0.570861 0.683678 0.039 Uiso 0.31 1 calc R U P F 1
H60E H 0.534673 0.559171 0.719136 0.039 Uiso 0.31 1 calc R U P F 1
C608 C 0.5288(10) 0.6169(5) 0.7052(6) 0.053(4) Uani 0.31 1 d . . P F 1
H60F H 0.561995 0.615065 0.678994 0.079 Uiso 0.31 1 calc R U P F 1
H60G H 0.482477 0.635966 0.698114 0.079 Uiso 0.31 1 calc R U P F 1
H60H H 0.568274 0.624254 0.733638 0.079 Uiso 0.31 1 calc R U P F 1
O24X O 0.5038(3) 0.57736(16) 0.67057(18) 0.0619(13) Uani 0.69 1 d . . P G 2
H24X H 0.476375 0.563857 0.649236 0.093 Uiso 0.69 1 calc R U P G 2
C603 C 0.5369(6) 0.6098(3) 0.6506(4) 0.082(3) Uani 0.69 1 d . . P G 2
H60I H 0.487922 0.624998 0.633910 0.099 Uiso 0.69 1 calc R U P G 2
H60J H 0.575371 0.602109 0.627833 0.099 Uiso 0.69 1 calc R U P G 2
C601 C 0.5875(11) 0.6329(4) 0.6884(6) 0.150(6) Uani 0.69 1 d . . P G 2
H60K H 0.610677 0.655468 0.674817 0.225 Uiso 0.69 1 calc R U P G 2
H60L H 0.548958 0.640612 0.710737 0.225 Uiso 0.69 1 calc R U P G 2
H60M H 0.636166 0.617787 0.704677 0.225 Uiso 0.69 1 calc R U P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0635
1 0 2 0.0488
0 0 1 0.0666
0 0 -1 0.0200
-1 0 -1 0.0446
-1 22 -3 0.0131
1 -22 3 0.0150
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
C6 C1 C2 120.0(4) . . ?
C6 C1 P1 123.0(3) . . ?
C2 C1 P1 116.9(3) . . ?
O2 C2 C3 121.2(3) . . ?
O2 C2 C1 120.6(3) . . ?
C3 C2 C1 118.1(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 122.8(4) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 116.5(4) . . ?
C6 C5 C7 123.7(4) . . ?
C4 C5 C7 119.8(4) . . ?
C5 C6 C1 122.2(4) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C5 C7 C10 111.8(4) . . ?
C5 C7 C8 108.2(4) . . ?
C10 C7 C8 109.5(5) . . ?
C5 C7 C9 109.5(4) . . ?
C10 C7 C9 109.2(5) . . ?
C8 C7 C9 108.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.0(4) . . ?
C16 C11 P1 122.1(3) . . ?
C12 C11 P1 117.6(3) . . ?
O3 C12 C13 121.5(4) . . ?
O3 C12 C11 121.0(4) . . ?
C13 C12 C11 117.5(4) . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 122.2(4) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 116.1(4) . . ?
C16 C15 C17 120.8(4) . . ?
C14 C15 C17 123.1(4) . . ?
C11 C16 C15 123.2(4) . . ?
C11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C19 C17 C18 107.8(4) . . ?
C19 C17 C15 112.9(4) . . ?
C18 C17 C15 109.4(4) . . ?
C19 C17 C20 108.3(4) . . ?
C18 C17 C20 109.6(5) . . ?
C15 C17 C20 108.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 P1 124.9(3) . . ?
C26 C21 P1 116.1(3) . . ?
O4 C22 C23 118.3(4) . . ?
O4 C22 C21 123.5(3) . . ?
C23 C22 C21 118.2(4) . . ?
C24 C23 C22 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 122.1(4) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 116.1(5) . . ?
C26 C25 C27 120.9(5) . . ?
C24 C25 C27 122.9(4) . . ?
C25 C26 C21 123.1(5) . . ?
C25 C26 H26 118.4 . . ?
C21 C26 H26 118.4 . . ?
C30 C27 C28 106.8(9) . . ?
C30 C27 C29 110.5(8) . . ?
C28 C27 C29 106.3(8) . . ?
C30 C27 C25 111.4(5) . . ?
C28 C27 C25 112.3(5) . . ?
C29 C27 C25 109.4(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C280 C281 H28D 109.5 . . ?
C280 C281 H28E 109.5 . . ?
H28D C281 H28E 109.5 . . ?
C280 C281 H28F 109.5 . . ?
H28D C281 H28F 109.5 . . ?
H28E C281 H28F 109.5 . . ?
C36 C31 C32 120.3(4) . . ?
C36 C31 P2 122.4(3) . . ?
C32 C31 P2 117.2(3) . . ?
O6 C32 C33 122.2(4) . . ?
O6 C32 C31 120.9(3) . . ?
C33 C32 C31 116.9(4) . . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 122.4(4) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C36 116.7(4) . . ?
C34 C35 C37 124.1(4) . . ?
C36 C35 C37 119.2(4) . . ?
C35 C36 C31 122.0(4) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C40 C37 C38 110.5(5) . . ?
C40 C37 C35 110.7(4) . . ?
C38 C37 C35 112.3(5) . . ?
C40 C37 C39 109.1(7) . . ?
C38 C37 C39 106.8(6) . . ?
C35 C37 C39 107.2(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C202 C039 H03A 109.5 . . ?
C202 C039 H03B 109.5 . . ?
H03A C039 H03B 109.5 . . ?
C202 C039 H03C 109.5 . . ?
H03A C039 H03C 109.5 . . ?
H03B C039 H03C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 121.4(4) . . ?
C46 C41 P2 121.3(3) . . ?
C42 C41 P2 117.1(3) . . ?
O7 C42 C41 122.3(4) . . ?
O7 C42 C43 120.8(4) . . ?
C41 C42 C43 116.9(4) . . ?
C44 C43 C42 120.8(4) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 122.6(4) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C46 C45 C44 116.8(4) . . ?
C46 C45 C47 121.5(4) . . ?
C44 C45 C47 121.6(4) . . ?
C45 C46 C41 121.5(4) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
C49 C47 C48 109.5(6) . . ?
C49 C47 C50 110.2(7) . . ?
C48 C47 C50 108.3(5) . . ?
C49 C47 C45 109.6(4) . . ?
C48 C47 C45 112.4(4) . . ?
C50 C47 C45 106.9(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 118.9(4) . . ?
C52 C51 P2 124.1(3) . . ?
C56 C51 P2 116.9(3) . . ?
O8 C52 C51 123.4(4) . . ?
O8 C52 C53 117.3(4) . . ?
C51 C52 C53 119.3(4) . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 121.5(4) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C56 117.5(4) . . ?
C54 C55 C57 122.9(4) . . ?
C56 C55 C57 119.6(4) . . ?
C55 C56 C51 122.3(4) . . ?
C55 C56 H56 118.8 . . ?
C51 C56 H56 118.8 . . ?
C59 C57 C60 110.2(6) . . ?
C59 C57 C58 109.7(6) . . ?
C60 C57 C58 106.1(6) . . ?
C59 C57 C55 107.9(5) . . ?
C60 C57 C55 112.2(5) . . ?
C58 C57 C55 110.7(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 120.1(4) . . ?
C66 C61 P3 122.8(3) . . ?
C62 C61 P3 117.1(3) . . ?
O10 C62 C61 120.9(4) . . ?
O10 C62 C63 120.8(4) . . ?
C61 C62 C63 118.2(4) . . ?
C64 C63 C62 120.6(4) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 122.2(4) . . ?
C63 C64 H64 118.9 . . ?
C65 C64 H64 118.9 . . ?
C66 C65 C64 117.0(4) . . ?
C66 C65 C67 121.4(4) . . ?
C64 C65 C67 121.5(4) . . ?
C65 C66 C61 121.9(4) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?
C70' C67 C65 112.4(7) . . ?
C69 C67 C65 110.9(6) . . ?
C69 C67 C70 112.3(8) . . ?
C65 C67 C70 107.6(5) . . ?
C70' C67 C68' 110.9(9) . . ?
C65 C67 C68' 108.0(6) . . ?
C69 C67 C68 110.2(7) . . ?
C65 C67 C68 112.0(5) . . ?
C70 C67 C68 103.7(7) . . ?
C70' C67 C69' 110.2(8) . . ?
C65 C67 C69' 112.2(5) . . ?
C68' C67 C69' 102.7(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C69' H69D 109.5 . . ?
C67 C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C67 C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C67 C68' H68D 109.5 . . ?
C67 C68' H68E 109.5 . . ?
H68D C68' H68E 109.5 . . ?
C67 C68' H68F 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
C67 C70' H70D 109.5 . . ?
C67 C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C67 C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C76 C71 C72 120.4(4) . . ?
C76 C71 P3 122.2(3) . . ?
C72 C71 P3 116.9(3) . . ?
O11 C72 C73 121.5(4) . . ?
O11 C72 C71 121.0(4) . . ?
C73 C72 C71 117.6(4) . . ?
C74 C73 C72 121.2(4) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C73 C74 C75 122.0(4) . . ?
C73 C74 H74 119.0 . . ?
C75 C74 H74 119.0 . . ?
C76 C75 C74 117.0(4) . . ?
C76 C75 C77 121.2(4) . . ?
C74 C75 C77 121.7(4) . . ?
C71 C76 C75 121.9(4) . . ?
C71 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?
C79 C77 C78 108.2(9) . . ?
C79 C77 C80 107.0(8) . . ?
C78 C77 C80 108.8(11) . . ?
C79 C77 C75 112.3(5) . . ?
C78 C77 C75 108.7(5) . . ?
C80 C77 C75 111.8(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 118.8(4) . . ?
C82 C81 P3 125.2(3) . . ?
C86 C81 P3 115.7(3) . . ?
C96 C91 C92 120.9(3) . . ?
C96 C91 P4 121.9(3) . . ?
C92 C91 P4 117.1(3) . . ?
O12 C82 C83 118.2(4) . . ?
O12 C82 C81 123.1(4) . . ?
C83 C82 C81 118.8(4) . . ?
O14 C92 C93 122.3(4) . . ?
O14 C92 C91 121.3(3) . . ?
C93 C92 C91 116.4(3) . . ?
C94 C93 C92 121.2(4) . . ?
C94 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C84 C83 C82 121.0(4) . . ?
C84 C83 H83 119.5 . . ?
C82 C83 H83 119.5 . . ?
C83 C84 C85 122.6(4) . . ?
C83 C84 H84 118.7 . . ?
C85 C84 H84 118.7 . . ?
C93 C94 C95 122.7(4) . . ?
C93 C94 H94 118.7 . . ?
C95 C94 H94 118.7 . . ?
C84 C85 C86 116.0(4) . . ?
C84 C85 C87 122.1(4) . . ?
C86 C85 C87 121.9(4) . . ?
C94 C95 C96 116.0(4) . . ?
C94 C95 C97 124.3(4) . . ?
C96 C95 C97 119.6(4) . . ?
C91 C96 C95 122.4(4) . . ?
C91 C96 H96 118.8 . . ?
C95 C96 H96 118.8 . . ?
C85 C86 C81 122.8(4) . . ?
C85 C86 H86 118.6 . . ?
C81 C86 H86 118.6 . . ?
C100 C97 C99 108.3(4) . . ?
C100 C97 C98 108.4(5) . . ?
C99 C97 C98 109.3(4) . . ?
C100 C97 C95 110.6(4) . . ?
C99 C97 C95 111.4(4) . . ?
C98 C97 C95 108.8(4) . . ?
C89 C87 C90 111.1(5) . . ?
C89 C87 C88 109.1(6) . . ?
C90 C87 C88 106.1(6) . . ?
C89 C87 C85 108.3(4) . . ?
C90 C87 C85 110.0(5) . . ?
C88 C87 C85 112.3(4) . . ?
C97 C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C97 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C106 C101 C102 120.0(4) . . ?
C106 C101 P4 122.2(3) . . ?
C102 C101 P4 117.8(3) . . ?
O15 C102 C103 121.9(3) . . ?
O15 C102 C101 121.7(4) . . ?
C103 C102 C101 116.4(3) . . ?
C104 C103 C102 121.4(4) . . ?
C104 C103 H103 119.3 . . ?
C102 C103 H103 119.3 . . ?
C103 C104 C105 122.7(4) . . ?
C103 C104 H104 118.6 . . ?
C105 C104 H104 118.6 . . ?
C106 C105 C104 115.9(4) . . ?
C106 C105 C107 120.5(3) . . ?
C104 C105 C107 123.5(4) . . ?
C105 C106 C101 123.6(4) . . ?
C105 C106 H106 118.2 . . ?
C101 C106 H106 118.2 . . ?
C108 C107 C110 111.4(4) . . ?
C108 C107 C105 111.5(4) . . ?
C110 C107 C105 112.2(4) . . ?
C108 C107 C109 107.8(4) . . ?
C110 C107 C109 107.4(4) . . ?
C105 C107 C109 106.3(4) . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C109 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C116 C111 C112 119.0(4) . . ?
C116 C111 P4 117.3(3) . . ?
C112 C111 P4 123.0(3) . . ?
O16 C112 C113 117.9(4) . . ?
O16 C112 C111 122.9(4) . . ?
C113 C112 C111 119.2(4) . . ?
C114 C113 C112 120.6(4) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 122.0(4) . . ?
C113 C114 H114 119.0 . . ?
C115 C114 H114 119.0 . . ?
C116 C115 C114 116.6(4) . . ?
C116 C115 C117 123.2(5) . . ?
C114 C115 C117 120.2(4) . . ?
C115 C116 C111 122.6(4) . . ?
C115 C116 H116 118.7 . . ?
C111 C116 H116 118.7 . . ?
C120 C117 C118 109.1(7) . . ?
C120 C117 C115 111.5(5) . . ?
C118 C117 C115 111.6(5) . . ?
C120 C117 C119 107.1(7) . . ?
C118 C117 C119 110.0(6) . . ?
C115 C117 C119 107.3(6) . . ?
C117 C119 H11D 109.5 . . ?
C117 C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
C117 C119 H11F 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C117 C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C117 C118 H11I 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C301 C200 O25 136.7(16) . . ?
C201 C200 O25 117.6(9) . . ?
C201 C200 H20D 107.9 . . ?
O25 C200 H20D 107.9 . . ?
C201 C200 H20E 107.9 . . ?
O25 C200 H20E 107.9 . . ?
H20D C200 H20E 107.2 . . ?
C200 C201 H20F 109.5 . . ?
C200 C201 H20G 109.5 . . ?
H20F C201 H20G 109.5 . . ?
C200 C201 H20H 109.5 . . ?
H20F C201 H20H 109.5 . . ?
H20G C201 H20H 109.5 . . ?
C200 C301 H30D 109.5 . . ?
C200 C301 H30E 109.5 . . ?
H30D C301 H30E 109.5 . . ?
C200 C301 H30F 109.5 . . ?
H30D C301 H30F 109.5 . . ?
H30E C301 H30F 109.5 . . ?
O27 C202 C039 112.5(4) . . ?
O27 C202 H20I 109.1 . . ?
C039 C202 H20I 109.1 . . ?
O27 C202 H20J 109.1 . . ?
C039 C202 H20J 109.1 . . ?
H20I C202 H20J 107.8 . . ?
O22 C205 C306 153.5(9) . . ?
O22 C205 C206 113.2(5) . . ?
O22 C205 H20K 108.9 . . ?
C206 C205 H20K 108.9 . . ?
O22 C205 H20L 108.9 . . ?
C206 C205 H20L 108.9 . . ?
H20K C205 H20L 107.8 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
C205 C306 H30G 109.5 . . ?
C205 C306 H30H 109.5 . . ?
H30G C306 H30H 109.5 . . ?
C205 C306 H30I 109.5 . . ?
H30G C306 H30I 109.5 . . ?
H30H C306 H30I 109.5 . . ?
O29 C207 C208 111.9(5) . . ?
O29 C207 H20P 109.2 . . ?
C208 C207 H20P 109.2 . . ?
O29 C207 H20Q 109.2 . . ?
C208 C207 H20Q 109.2 . . ?
H20P C207 H20Q 107.9 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
P1 O1 Dy1 125.57(15) . . ?
P1 O1 Dy2 118.95(13) . . ?
Dy1 O1 Dy2 89.54(8) . . ?
C2 O2 Dy2 130.9(2) . . ?
C12 O3 Dy1 132.3(2) . . ?
C22 O4 H4A 109.5 . . ?
P2 O5 Dy2 123.96(15) . . ?
P2 O5 Dy3 121.19(14) . . ?
Dy2 O5 Dy3 90.04(8) . . ?
C32 O6 Dy3 132.1(2) . . ?
C42 O7 Dy2 130.9(2) . . ?
C52 O8 H8 109.5 . . ?
P3 O9 Dy3 124.93(15) . . ?
P3 O9 Dy4 120.35(13) . . ?
Dy3 O9 Dy4 89.93(8) . . ?
C62 O10 Dy4 129.6(2) . . ?
C72 O11 Dy3 131.1(2) . . ?
C82 O12 H12 109.5 . . ?
P4 O13 Dy4 124.77(15) . . ?
P4 O13 Dy1 121.77(13) . . ?
Dy4 O13 Dy1 90.74(8) . . ?
C92 O14 Dy1 131.6(2) . . ?
C102 O15 Dy4 130.2(2) . . ?
C112 O16 H16A 109.5 . . ?
Dy3 O17 Dy2 99.52(9) . . ?
Dy3 O17 Dy1 114.11(10) . . ?
Dy2 O17 Dy1 99.20(9) . . ?
Dy3 O17 H17 114.1 . . ?
Dy2 O17 H17 114.1 . . ?
Dy1 O17 H17 114.1 . . ?
Dy2 O18 Dy1 101.59(10) . . ?
Dy2 O18 Dy4 113.54(10) . . ?
Dy1 O18 Dy4 98.96(9) . . ?
Dy2 O18 H18 113.7 . . ?
Dy1 O18 H18 113.7 . . ?
Dy4 O18 H18 113.7 . . ?
Dy1 O19 Dy4 99.53(9) . . ?
Dy1 O19 Dy3 114.85(10) . . ?
Dy4 O19 Dy3 98.55(8) . . ?
Dy1 O19 H19 114.0 . . ?
Dy4 O19 H19 114.0 . . ?
Dy3 O19 H19 114.0 . . ?
Dy4 O20 Dy3 100.88(9) . . ?
Dy4 O20 Dy2 113.80(10) . . ?
Dy3 O20 Dy2 98.14(9) . . ?
Dy4 O20 H20 114.1 . . ?
Dy3 O20 H20 114.1 . . ?
Dy2 O20 H20 114.1 . . ?
Dy2 O21 H21A 120.0 . . ?
Dy2 O21 H21B 120.0 . . ?
H21A O21 H21B 120.0 . . ?
C205 O22 Dy3 136.4(3) . . ?
C205 O22 H22 111.8 . . ?
Dy3 O22 H22 111.8 . . ?
C280 O23 Dy1 137.1(2) . . ?
C280 O23 H23A 111.4 . . ?
Dy1 O23 H23A 111.4 . . ?
C200 O25 H25 109.5 . . ?
C202 O27 H27 109.5 . . ?
C207 O29 H29 109.5 . . ?
O1 P1 C1 112.19(17) . . ?
O1 P1 C11 113.02(17) . . ?
C1 P1 C11 106.16(18) . . ?
O1 P1 C21 113.24(18) . . ?
C1 P1 C21 107.36(18) . . ?
C11 P1 C21 104.26(19) . . ?
O5 P2 C31 111.29(16) . . ?
O5 P2 C41 113.03(16) . . ?
C31 P2 C41 106.46(18) . . ?
O5 P2 C51 113.05(17) . . ?
C31 P2 C51 107.41(18) . . ?
C41 P2 C51 105.13(19) . . ?
O9 P3 C61 110.90(17) . . ?
O9 P3 C71 112.58(17) . . ?
C61 P3 C71 108.11(18) . . ?
O9 P3 C81 113.40(17) . . ?
C61 P3 C81 107.07(18) . . ?
C71 P3 C81 104.38(18) . . ?
O13 P4 C101 112.08(16) . . ?
O13 P4 C91 110.07(17) . . ?
C101 P4 C91 106.91(18) . . ?
O13 P4 C111 114.48(16) . . ?
C101 P4 C111 105.87(19) . . ?
C91 P4 C111 107.01(18) . . ?
O3 Dy1 O14 96.17(10) . . ?
O3 Dy1 O19 118.21(9) . . ?
O14 Dy1 O19 138.58(9) . . ?
O3 Dy1 O18 140.40(9) . . ?
O14 Dy1 O18 92.23(9) . . ?
O19 Dy1 O18 76.17(9) . . ?
O3 Dy1 O23 76.86(10) . . ?
O14 Dy1 O23 83.32(10) . . ?
O19 Dy1 O23 82.93(9) . . ?
O18 Dy1 O23 142.68(9) . . ?
O3 Dy1 O17 79.15(9) . . ?
O14 Dy1 O17 149.48(9) . . ?
O19 Dy1 O17 65.54(8) . . ?
O18 Dy1 O17 74.31(8) . . ?
O23 Dy1 O17 123.87(9) . . ?
O3 Dy1 O1 76.43(9) . . ?
O14 Dy1 O1 80.07(9) . . ?
O19 Dy1 O1 127.69(8) . . ?
O18 Dy1 O1 67.04(8) . . ?
O23 Dy1 O1 146.64(9) . . ?
O17 Dy1 O1 69.49(8) . . ?
O3 Dy1 O13 152.82(8) . . ?
O14 Dy1 O13 74.30(8) . . ?
O19 Dy1 O13 64.56(8) . . ?
O18 Dy1 O13 66.41(8) . . ?
O23 Dy1 O13 76.77(9) . . ?
O17 Dy1 O13 121.77(8) . . ?
O1 Dy1 O13 125.09(8) . . ?
O3 Dy1 Dy4 156.17(7) . . ?
O14 Dy1 Dy4 107.66(7) . . ?
O19 Dy1 Dy4 40.86(6) . . ?
O18 Dy1 Dy4 40.82(6) . . ?
O23 Dy1 Dy4 105.60(7) . . ?
O17 Dy1 Dy4 80.12(6) . . ?
O1 Dy1 Dy4 106.93(6) . . ?
O13 Dy1 Dy4 42.19(5) . . ?
O3 Dy1 Dy2 103.92(7) . . ?
O14 Dy1 Dy2 115.05(7) . . ?
O19 Dy1 Dy2 80.18(6) . . ?
O18 Dy1 Dy2 38.91(6) . . ?
O23 Dy1 Dy2 161.14(7) . . ?
O17 Dy1 Dy2 40.06(6) . . ?
O1 Dy1 Dy2 47.85(6) . . ?
O13 Dy1 Dy2 103.15(5) . . ?
Dy4 Dy1 Dy2 66.037(6) . . ?
O3 Dy1 Dy3 99.42(7) . . ?
O14 Dy1 Dy3 163.65(7) . . ?
O19 Dy1 Dy3 33.04(6) . . ?
O18 Dy1 Dy3 72.55(6) . . ?
O23 Dy1 Dy3 105.00(7) . . ?
O17 Dy1 Dy3 32.50(6) . . ?
O1 Dy1 Dy3 98.77(6) . . ?
O13 Dy1 Dy3 93.64(5) . . ?
Dy4 Dy1 Dy3 56.837(6) . . ?
Dy2 Dy1 Dy3 56.152(6) . . ?
O2 Dy2 O7 98.53(10) . . ?
O2 Dy2 O18 137.73(9) . . ?
O7 Dy2 O18 118.73(9) . . ?
O2 Dy2 O21 87.46(10) . . ?
O7 Dy2 O21 77.60(9) . . ?
O18 Dy2 O21 82.23(9) . . ?
O2 Dy2 O17 87.42(9) . . ?
O7 Dy2 O17 142.16(8) . . ?
O18 Dy2 O17 75.48(9) . . ?
O21 Dy2 O17 140.20(9) . . ?
O2 Dy2 O20 145.95(9) . . ?
O7 Dy2 O20 79.14(9) . . ?
O18 Dy2 O20 66.33(9) . . ?
O21 Dy2 O20 124.28(10) . . ?
O17 Dy2 O20 75.58(8) . . ?
O2 Dy2 O5 77.14(9) . . ?
O7 Dy2 O5 77.25(9) . . ?
O18 Dy2 O5 127.53(9) . . ?
O21 Dy2 O5 148.05(9) . . ?
O17 Dy2 O5 67.67(8) . . ?
O20 Dy2 O5 69.18(9) . . ?
O2 Dy2 O1 74.22(8) . . ?
O7 Dy2 O1 151.52(9) . . ?
O18 Dy2 O1 63.52(8) . . ?
O21 Dy2 O1 74.62(9) . . ?
O17 Dy2 O1 66.01(8) . . ?
O20 Dy2 O1 122.30(8) . . ?
O5 Dy2 O1 125.79(8) . . ?
O2 Dy2 Dy3 109.76(7) . . ?
O7 Dy2 Dy3 104.32(7) . . ?
O18 Dy2 Dy3 81.16(6) . . ?
O21 Dy2 Dy3 161.89(7) . . ?
O17 Dy2 Dy3 39.99(6) . . ?
O20 Dy2 Dy3 40.88(6) . . ?
O5 Dy2 Dy3 46.66(6) . . ?
O1 Dy2 Dy3 104.03(5) . . ?
O2 Dy2 Dy1 105.78(7) . . ?
O7 Dy2 Dy1 155.68(7) . . ?
O18 Dy2 Dy1 39.50(6) . . ?
O21 Dy2 Dy1 103.89(7) . . ?
O17 Dy2 Dy1 40.74(6) . . ?
O20 Dy2 Dy1 80.28(6) . . ?
O5 Dy2 Dy1 107.15(6) . . ?
O1 Dy2 Dy1 42.60(5) . . ?
Dy3 Dy2 Dy1 66.852(6) . . ?
O2 Dy2 Dy4 160.33(7) . . ?
O7 Dy2 Dy4 99.19(7) . . ?
O18 Dy2 Dy4 33.70(6) . . ?
O21 Dy2 Dy4 104.64(7) . . ?
O17 Dy2 Dy4 73.32(6) . . ?
O20 Dy2 Dy4 32.65(6) . . ?
O5 Dy2 Dy4 98.56(6) . . ?
O1 Dy2 Dy4 93.80(5) . . ?
Dy3 Dy2 Dy4 57.268(6) . . ?
Dy1 Dy2 Dy4 56.683(6) . . ?
O6 Dy3 O11 94.09(9) . . ?
O6 Dy3 O17 140.43(9) . . ?
O11 Dy3 O17 119.68(9) . . ?
O6 Dy3 O20 90.08(9) . . ?
O11 Dy3 O20 141.84(9) . . ?
O17 Dy3 O20 76.12(9) . . ?
O6 Dy3 O19 146.39(9) . . ?
O11 Dy3 O19 81.00(9) . . ?
O17 Dy3 O19 65.50(8) . . ?
O20 Dy3 O19 74.95(8) . . ?
O6 Dy3 O22 87.30(10) . . ?
O11 Dy3 O22 76.16(10) . . ?
O17 Dy3 O22 82.05(9) . . ?
O20 Dy3 O22 141.98(9) . . ?
O19 Dy3 O22 122.92(9) . . ?
O6 Dy3 O9 77.41(9) . . ?
O11 Dy3 O9 76.51(9) . . ?
O17 Dy3 O9 127.33(8) . . ?
O20 Dy3 O9 67.45(9) . . ?
O19 Dy3 O9 69.09(8) . . ?
O22 Dy3 O9 147.48(9) . . ?
O6 Dy3 O5 74.94(9) . . ?
O11 Dy3 O5 150.47(9) . . ?
O17 Dy3 O5 65.52(8) . . ?
O20 Dy3 O5 66.73(8) . . ?
O19 Dy3 O5 123.05(8) . . ?
O22 Dy3 O5 76.00(9) . . ?
O9 Dy3 O5 125.60(8) . . ?
O6 Dy3 Dy2 108.03(7) . . ?
O11 Dy3 Dy2 157.87(6) . . ?
O17 Dy3 Dy2 40.49(6) . . ?
O20 Dy3 Dy2 40.98(6) . . ?
O19 Dy3 Dy2 80.23(6) . . ?
O22 Dy3 Dy2 104.68(7) . . ?
O9 Dy3 Dy2 107.29(6) . . ?
O5 Dy3 Dy2 43.30(5) . . ?
O6 Dy3 Dy4 111.61(7) . . ?
O11 Dy3 Dy4 105.67(7) . . ?
O17 Dy3 Dy4 80.38(6) . . ?
O20 Dy3 Dy4 39.04(6) . . ?
O19 Dy3 Dy4 40.72(6) . . ?
O22 Dy3 Dy4 160.57(7) . . ?
O9 Dy3 Dy4 47.41(6) . . ?
O5 Dy3 Dy4 103.86(6) . . ?
Dy2 Dy3 Dy4 66.198(6) . . ?
O6 Dy3 Dy1 162.74(7) . . ?
O11 Dy3 Dy1 101.07(6) . . ?
O17 Dy3 Dy1 33.39(6) . . ?
O20 Dy3 Dy1 72.90(6) . . ?
O19 Dy3 Dy1 32.11(6) . . ?
O22 Dy3 Dy1 104.21(7) . . ?
O9 Dy3 Dy1 98.04(6) . . ?
O5 Dy3 Dy1 95.12(5) . . ?
Dy2 Dy3 Dy1 56.995(6) . . ?
Dy4 Dy3 Dy1 56.368(5) . . ?
O10 Dy4 O15 100.87(10) . . ?
O10 Dy4 O20 138.52(9) . . ?
O15 Dy4 O20 115.96(9) . . ?
O10 Dy4 O24 87.42(10) . . ?
O15 Dy4 O24 77.72(9) . . ?
O20 Dy4 O24 82.70(10) . . ?
O10 Dy4 O18 144.94(9) . . ?
O15 Dy4 O18 77.32(9) . . ?
O20 Dy4 O18 66.30(8) . . ?
O24 Dy4 O18 125.26(10) . . ?
O10 Dy4 O19 87.59(9) . . ?
O15 Dy4 O19 141.04(8) . . ?
O20 Dy4 O19 75.90(9) . . ?
O24 Dy4 O19 141.06(9) . . ?
O18 Dy4 O19 74.50(9) . . ?
O10 Dy4 O13 75.66(9) . . ?
O15 Dy4 O13 77.99(9) . . ?
O20 Dy4 O13 128.34(9) . . ?
O24 Dy4 O13 147.02(10) . . ?
O18 Dy4 O13 69.69(8) . . ?
O19 Dy4 O13 67.32(8) . . ?
O10 Dy4 O9 73.91(8) . . ?
O15 Dy4 O9 153.34(8) . . ?
O20 Dy4 O9 64.60(8) . . ?
O24 Dy4 O9 75.96(9) . . ?
O18 Dy4 O9 122.12(8) . . ?
O19 Dy4 O9 65.56(8) . . ?
O13 Dy4 O9 124.03(8) . . ?
O10 Dy4 Dy1 109.29(7) . . ?
O15 Dy4 Dy1 102.89(6) . . ?
O20 Dy4 Dy1 81.50(6) . . ?
O24 Dy4 Dy1 162.62(8) . . ?
O18 Dy4 Dy1 40.22(6) . . ?
O19 Dy4 Dy1 39.62(5) . . ?
O13 Dy4 Dy1 47.07(6) . . ?
O9 Dy4 Dy1 103.48(6) . . ?
O10 Dy4 Dy3 106.00(7) . . ?
O15 Dy4 Dy3 153.08(7) . . ?
O20 Dy4 Dy3 40.08(6) . . ?
O24 Dy4 Dy3 104.75(7) . . ?
O18 Dy4 Dy3 79.80(6) . . ?
O19 Dy4 Dy3 40.72(5) . . ?
O13 Dy4 Dy3 107.03(6) . . ?
O9 Dy4 Dy3 42.66(6) . . ?
Dy1 Dy4 Dy3 66.795(6) . . ?
O10 Dy4 Dy2 160.18(7) . . ?
O15 Dy4 Dy2 96.70(7) . . ?
O20 Dy4 Dy2 33.55(6) . . ?
O24 Dy4 Dy2 105.34(8) . . ?
O18 Dy4 Dy2 32.77(6) . . ?
O19 Dy4 Dy2 72.92(6) . . ?
O13 Dy4 Dy2 99.34(6) . . ?
O9 Dy4 Dy2 94.19(5) . . ?
Dy1 Dy4 Dy2 57.280(6) . . ?
Dy3 Dy4 Dy2 56.535(6) . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
O500 C211 C212 89.1(13) . . ?
O500 C211 H21F 113.8 . . ?
C212 C211 H21F 113.8 . . ?
O500 C211 H21G 113.8 . . ?
C212 C211 H21G 113.8 . . ?
H21F C211 H21G 111.0 . . ?
C211 O500 H500 109.5 . . ?
C400 O60 H60 109.5 . . ?
O60 C400 C401 108.9(5) . . ?
O60 C400 H40D 109.9 . . ?
C401 C400 H40D 109.9 . . ?
O60 C400 H40E 109.9 . . ?
C401 C400 H40E 109.9 . . ?
H40D C400 H40E 108.3 . . ?
C400 C401 H40F 109.5 . . ?
C400 C401 H40G 109.5 . . ?
H40F C401 H40G 109.5 . . ?
C400 C401 H40H 109.5 . . ?
H40F C401 H40H 109.5 . . ?
H40G C401 H40H 109.5 . . ?
O23 C280 C281 111.6(4) . . ?
O23 C280 H28G 109.3 . . ?
C281 C280 H28G 109.3 . . ?
O23 C280 H28H 109.3 . . ?
C281 C280 H28H 109.3 . . ?
H28G C280 H28H 108.0 . . ?
C600 O24 Dy4 138.7(6) . . ?
C600 O24 H24A 102.4 . . ?
Dy4 O24 H24A 102.4 . . ?
C600 O24 H24B 102.4 . . ?
Dy4 O24 H24B 102.4 . . ?
H24A O24 H24B 104.9 . . ?
O24 C600 C608 114.7(10) . . ?
O24 C600 H60D 108.6 . . ?
C608 C600 H60D 108.6 . . ?
O24 C600 H60E 108.6 . . ?
C608 C600 H60E 108.6 . . ?
H60D C600 H60E 107.6 . . ?
C600 C608 H60F 109.5 . . ?
C600 C608 H60G 109.5 . . ?
H60F C608 H60G 109.5 . . ?
C600 C608 H60H 109.5 . . ?
H60F C608 H60H 109.5 . . ?
H60G C608 H60H 109.5 . . ?
C603 O24X H24X 109.5 . . ?
O24X C603 C601 109.1(9) . . ?
O24X C603 H60I 109.9 . . ?
C601 C603 H60I 109.9 . . ?
O24X C603 H60J 109.9 . . ?
C601 C603 H60J 109.9 . . ?
H60I C603 H60J 108.3 . . ?
C603 C601 H60K 109.5 . . ?
C603 C601 H60L 109.5 . . ?
H60K C601 H60L 109.5 . . ?
C603 C601 H60M 109.5 . . ?
H60K C601 H60M 109.5 . . ?
H60L C601 H60M 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.402(6) . ?
C1 C2 1.409(5) . ?
C1 P1 1.786(4) . ?
C2 O2 1.340(5) . ?
C2 C3 1.396(6) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(6) . ?
C5 C7 1.530(6) . ?
C6 H6 0.9500 . ?
C7 C10 1.530(7) . ?
C7 C8 1.532(8) . ?
C7 C9 1.533(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.387(6) . ?
C11 C12 1.411(6) . ?
C11 P1 1.792(4) . ?
C12 O3 1.335(5) . ?
C12 C13 1.403(6) . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(6) . ?
C15 C17 1.537(6) . ?
C16 H16 0.9500 . ?
C17 C19 1.521(7) . ?
C17 C18 1.531(7) . ?
C17 C20 1.543(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.404(6) . ?
C21 C26 1.405(6) . ?
C21 P1 1.802(4) . ?
C22 O4 1.367(6) . ?
C22 C23 1.394(6) . ?
C23 C24 1.374(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(6) . ?
C25 C27 1.528(7) . ?
C26 H26 0.9500 . ?
C27 C30 1.473(9) . ?
C27 C28 1.473(11) . ?
C27 C29 1.479(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C281 C280 1.499(6) . ?
C281 H28D 0.9800 . ?
C281 H28E 0.9800 . ?
C281 H28F 0.9800 . ?
C31 C36 1.399(5) . ?
C31 C32 1.417(6) . ?
C31 P2 1.782(4) . ?
C32 O6 1.333(5) . ?
C32 C33 1.396(6) . ?
C33 C34 1.375(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(6) . ?
C35 C37 1.530(6) . ?
C36 H36 0.9500 . ?
C37 C40 1.490(9) . ?
C37 C38 1.504(8) . ?
C37 C39 1.544(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C039 C202 1.505(7) . ?
C039 H03A 0.9800 . ?
C039 H03B 0.9800 . ?
C039 H03C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.396(5) . ?
C41 C42 1.400(6) . ?
C41 P2 1.788(4) . ?
C42 O7 1.336(5) . ?
C42 C43 1.407(6) . ?
C43 C44 1.377(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.397(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(6) . ?
C45 C47 1.550(6) . ?
C46 H46 0.9500 . ?
C47 C49 1.495(9) . ?
C47 C48 1.502(8) . ?
C47 C50 1.523(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.391(6) . ?
C51 C56 1.398(6) . ?
C51 P2 1.811(4) . ?
C52 O8 1.371(5) . ?
C52 C53 1.401(6) . ?
C53 C54 1.376(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(6) . ?
C55 C57 1.544(7) . ?
C56 H56 0.9500 . ?
C57 C59 1.504(8) . ?
C57 C60 1.524(8) . ?
C57 C58 1.527(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.400(6) . ?
C61 C62 1.403(5) . ?
C61 P3 1.783(4) . ?
C62 O10 1.341(5) . ?
C62 C63 1.404(6) . ?
C63 C64 1.381(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.400(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(6) . ?
C65 C67 1.524(6) . ?
C66 H66 0.9500 . ?
C67 C70' 1.436(12) . ?
C67 C69 1.452(11) . ?
C67 C70 1.554(10) . ?
C67 C68' 1.563(11) . ?
C67 C68 1.566(10) . ?
C67 C69' 1.574(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69' H69D 0.9800 . ?
C69' H69E 0.9800 . ?
C69' H69F 0.9800 . ?
C68' H68D 0.9800 . ?
C68' H68E 0.9800 . ?
C68' H68F 0.9800 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C71 C76 1.395(6) . ?
C71 C72 1.414(6) . ?
C71 P3 1.792(4) . ?
C72 O11 1.332(5) . ?
C72 C73 1.406(6) . ?
C73 C74 1.374(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.407(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(6) . ?
C75 C77 1.540(6) . ?
C76 H76 0.9500 . ?
C77 C79 1.446(9) . ?
C77 C78 1.452(10) . ?
C77 C80 1.464(11) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.396(6) . ?
C81 C86 1.406(6) . ?
C81 P3 1.799(4) . ?
C91 C96 1.389(5) . ?
C91 C92 1.420(6) . ?
C91 P4 1.786(4) . ?
C82 O12 1.371(5) . ?
C82 C83 1.393(6) . ?
C92 O14 1.338(5) . ?
C92 C93 1.396(5) . ?
C93 C94 1.392(6) . ?
C93 H93 0.9500 . ?
C83 C84 1.369(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.391(7) . ?
C84 H84 0.9500 . ?
C94 C95 1.393(6) . ?
C94 H94 0.9500 . ?
C85 C86 1.398(6) . ?
C85 C87 1.543(7) . ?
C95 C96 1.396(6) . ?
C95 C97 1.541(6) . ?
C96 H96 0.9500 . ?
C86 H86 0.9500 . ?
C97 C100 1.529(7) . ?
C97 C99 1.531(7) . ?
C97 C98 1.535(7) . ?
C87 C89 1.511(8) . ?
C87 C90 1.530(8) . ?
C87 C88 1.533(8) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C101 C106 1.390(5) . ?
C101 C102 1.429(5) . ?
C101 P4 1.778(4) . ?
C102 O15 1.328(5) . ?
C102 C103 1.407(6) . ?
C103 C104 1.384(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.395(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.387(6) . ?
C105 C107 1.541(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.510(7) . ?
C107 C110 1.513(7) . ?
C107 C109 1.552(7) . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C116 1.403(6) . ?
C111 C112 1.403(6) . ?
C111 P4 1.801(4) . ?
C112 O16 1.369(5) . ?
C112 C113 1.387(6) . ?
C113 C114 1.378(7) . ?
C113 H113 0.9500 . ?
C114 C115 1.408(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.386(6) . ?
C115 C117 1.531(7) . ?
C116 H116 0.9500 . ?
C117 C120 1.478(10) . ?
C117 C118 1.526(9) . ?
C117 C119 1.577(11) . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C200 C301 1.229(19) . ?
C200 C201 1.293(11) . ?
C200 O25 1.402(8) . ?
C200 H20D 0.9900 . ?
C200 H20E 0.9900 . ?
C201 H20F 0.9800 . ?
C201 H20G 0.9800 . ?
C201 H20H 0.9800 . ?
C301 H30D 0.9800 . ?
C301 H30E 0.9800 . ?
C301 H30F 0.9800 . ?
C202 O27 1.435(5) . ?
C202 H20I 0.9900 . ?
C202 H20J 0.9900 . ?
C205 O22 1.420(6) . ?
C205 C306 1.452(14) . ?
C205 C206 1.516(8) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C306 H30G 0.9800 . ?
C306 H30H 0.9800 . ?
C306 H30I 0.9800 . ?
C207 O29 1.416(7) . ?
C207 C208 1.487(9) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 H20R 0.9800 . ?
C208 H20S 0.9800 . ?
C208 H20T 0.9800 . ?
O1 P1 1.517(3) . ?
O1 Dy1 2.450(2) . ?
O1 Dy2 2.683(2) . ?
O2 Dy2 2.247(3) . ?
O3 Dy1 2.272(3) . ?
O4 H4A 0.8400 . ?
O5 P2 1.515(3) . ?
O5 Dy2 2.458(2) . ?
O5 Dy3 2.607(3) . ?
O6 Dy3 2.261(2) . ?
O7 Dy2 2.277(2) . ?
O8 H8 0.8400 . ?
O9 P3 1.523(3) . ?
O9 Dy3 2.449(3) . ?
O9 Dy4 2.661(2) . ?
O10 Dy4 2.236(3) . ?
O11 Dy3 2.266(3) . ?
O12 H12 0.8400 . ?
O13 P4 1.519(3) . ?
O13 Dy4 2.414(2) . ?
O13 Dy1 2.632(3) . ?
O14 Dy1 2.280(2) . ?
O15 Dy4 2.301(3) . ?
O16 H16A 0.8400 . ?
O17 Dy3 2.336(2) . ?
O17 Dy2 2.360(2) . ?
O17 Dy1 2.393(2) . ?
O17 H17 1.0000 . ?
O18 Dy2 2.321(2) . ?
O18 Dy1 2.350(3) . ?
O18 Dy4 2.379(2) . ?
O18 H18 1.0000 . ?
O19 Dy1 2.324(2) . ?
O19 Dy4 2.384(2) . ?
O19 Dy3 2.384(2) . ?
O19 H19 1.0000 . ?
O20 Dy4 2.318(2) . ?
O20 Dy3 2.370(2) . ?
O20 Dy2 2.374(2) . ?
O20 H20 1.0000 . ?
O21 Dy2 2.348(3) . ?
O21 H21A 0.62(3) . ?
O21 H21B 0.62(4) . ?
O22 Dy3 2.389(3) . ?
O22 H22 0.9500 . ?
O23 C280 1.437(5) . ?
O23 Dy1 2.387(3) . ?
O23 H23A 0.9500 . ?
O25 H25 0.8400 . ?
O27 H27 0.8400 . ?
O29 H29 0.8400 . ?
Dy1 Dy4 3.5947(3) . ?
Dy1 Dy2 3.6191(3) . ?
Dy1 Dy3 3.9681(3) . ?
Dy2 Dy3 3.5841(3) . ?
Dy2 Dy4 3.9310(3) . ?
Dy3 Dy4 3.6141(3) . ?
Dy4 O24 2.350(3) . ?
C212 C211 1.531(16) . ?
C212 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C211 O500 1.446(5) . ?
C211 H21F 0.9900 . ?
C211 H21G 0.9900 . ?
O500 H500 0.8400 . ?
O60 C400 1.421(6) . ?
O60 H60 0.8400 . ?
C400 C401 1.470(8) . ?
C400 H40D 0.9900 . ?
C400 H40E 0.9900 . ?
C401 H40F 0.9800 . ?
C401 H40G 0.9800 . ?
C401 H40H 0.9800 . ?
C280 H28G 0.9900 . ?
C280 H28H 0.9900 . ?
O24 C600 1.405(12) . ?
O24 H24A 0.9900 . ?
O24 H24B 0.9900 . ?
C600 C608 1.534(19) . ?
C600 H60D 0.9900 . ?
C600 H60E 0.9900 . ?
C608 H60F 0.9800 . ?
C608 H60G 0.9800 . ?
C608 H60H 0.9800 . ?
O24X C603 1.412(10) . ?
O24X H24X 0.8400 . ?
C603 C601 1.483(17) . ?
C603 H60I 0.9900 . ?
C603 H60J 0.9900 . ?
C601 H60K 0.9800 . ?
C601 H60L 0.9800 . ?
C601 H60M 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O2 -179.5(4) . . . . ?
P1 C1 C2 O2 4.3(5) . . . . ?
C6 C1 C2 C3 3.0(6) . . . . ?
P1 C1 C2 C3 -173.2(3) . . . . ?
O2 C2 C3 C4 180.0(4) . . . . ?
C1 C2 C3 C4 -2.5(6) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C3 C4 C5 C7 -179.5(4) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C7 C5 C6 C1 180.0(4) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
P1 C1 C6 C5 174.7(3) . . . . ?
C6 C5 C7 C10 -1.6(8) . . . . ?
C4 C5 C7 C10 179.3(5) . . . . ?
C6 C5 C7 C8 119.0(5) . . . . ?
C4 C5 C7 C8 -60.1(6) . . . . ?
C6 C5 C7 C9 -122.8(5) . . . . ?
C4 C5 C7 C9 58.1(6) . . . . ?
C16 C11 C12 O3 179.6(3) . . . . ?
P1 C11 C12 O3 5.4(5) . . . . ?
C16 C11 C12 C13 -0.5(5) . . . . ?
P1 C11 C12 C13 -174.8(3) . . . . ?
O3 C12 C13 C14 -179.2(4) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C13 C14 C15 C17 179.9(4) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
P1 C11 C16 C15 173.9(3) . . . . ?
C14 C15 C16 C11 0.2(6) . . . . ?
C17 C15 C16 C11 -179.4(4) . . . . ?
C16 C15 C17 C19 -177.1(4) . . . . ?
C14 C15 C17 C19 3.3(6) . . . . ?
C16 C15 C17 C18 -57.0(6) . . . . ?
C14 C15 C17 C18 123.4(5) . . . . ?
C16 C15 C17 C20 62.6(5) . . . . ?
C14 C15 C17 C20 -116.9(5) . . . . ?
C26 C21 C22 O4 177.1(4) . . . . ?
P1 C21 C22 O4 0.8(6) . . . . ?
C26 C21 C22 C23 -2.1(6) . . . . ?
P1 C21 C22 C23 -178.4(3) . . . . ?
O4 C22 C23 C24 -177.6(4) . . . . ?
C21 C22 C23 C24 1.6(7) . . . . ?
C22 C23 C24 C25 0.1(8) . . . . ?
C23 C24 C25 C26 -1.3(7) . . . . ?
C23 C24 C25 C27 176.8(5) . . . . ?
C24 C25 C26 C21 0.8(7) . . . . ?
C27 C25 C26 C21 -177.4(4) . . . . ?
C22 C21 C26 C25 0.9(6) . . . . ?
P1 C21 C26 C25 177.5(4) . . . . ?
C26 C25 C27 C30 -152.5(8) . . . . ?
C24 C25 C27 C30 29.4(10) . . . . ?
C26 C25 C27 C28 -32.9(9) . . . . ?
C24 C25 C27 C28 149.1(8) . . . . ?
C26 C25 C27 C29 85.0(7) . . . . ?
C24 C25 C27 C29 -93.1(7) . . . . ?
C36 C31 C32 O6 178.8(3) . . . . ?
P2 C31 C32 O6 -4.7(5) . . . . ?
C36 C31 C32 C33 -3.0(6) . . . . ?
P2 C31 C32 C33 173.6(3) . . . . ?
O6 C32 C33 C34 -178.8(4) . . . . ?
C31 C32 C33 C34 3.0(6) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C33 C34 C35 C36 -1.6(7) . . . . ?
C33 C34 C35 C37 177.4(4) . . . . ?
C34 C35 C36 C31 1.5(6) . . . . ?
C37 C35 C36 C31 -177.5(4) . . . . ?
C32 C31 C36 C35 0.8(6) . . . . ?
P2 C31 C36 C35 -175.6(3) . . . . ?
C34 C35 C37 C40 123.1(6) . . . . ?
C36 C35 C37 C40 -57.9(7) . . . . ?
C34 C35 C37 C38 -0.9(7) . . . . ?
C36 C35 C37 C38 178.1(5) . . . . ?
C34 C35 C37 C39 -117.9(7) . . . . ?
C36 C35 C37 C39 61.1(7) . . . . ?
C46 C41 C42 O7 -179.9(4) . . . . ?
P2 C41 C42 O7 -5.5(5) . . . . ?
C46 C41 C42 C43 0.2(6) . . . . ?
P2 C41 C42 C43 174.6(3) . . . . ?
O7 C42 C43 C44 179.0(4) . . . . ?
C41 C42 C43 C44 -1.1(6) . . . . ?
C42 C43 C44 C45 1.3(7) . . . . ?
C43 C44 C45 C46 -0.6(7) . . . . ?
C43 C44 C45 C47 -178.1(5) . . . . ?
C44 C45 C46 C41 -0.4(6) . . . . ?
C47 C45 C46 C41 177.1(4) . . . . ?
C42 C41 C46 C45 0.6(6) . . . . ?
P2 C41 C46 C45 -173.6(3) . . . . ?
C46 C45 C47 C49 143.2(7) . . . . ?
C44 C45 C47 C49 -39.4(8) . . . . ?
C46 C45 C47 C48 21.2(7) . . . . ?
C44 C45 C47 C48 -161.4(5) . . . . ?
C46 C45 C47 C50 -97.4(6) . . . . ?
C44 C45 C47 C50 80.0(7) . . . . ?
C56 C51 C52 O8 179.7(4) . . . . ?
P2 C51 C52 O8 -5.6(6) . . . . ?
C56 C51 C52 C53 -0.7(6) . . . . ?
P2 C51 C52 C53 173.9(3) . . . . ?
O8 C52 C53 C54 179.8(4) . . . . ?
C51 C52 C53 C54 0.2(7) . . . . ?
C52 C53 C54 C55 0.0(8) . . . . ?
C53 C54 C55 C56 0.2(7) . . . . ?
C53 C54 C55 C57 179.6(5) . . . . ?
C54 C55 C56 C51 -0.7(7) . . . . ?
C57 C55 C56 C51 179.9(4) . . . . ?
C52 C51 C56 C55 1.0(6) . . . . ?
P2 C51 C56 C55 -174.1(3) . . . . ?
C54 C55 C57 C59 108.2(7) . . . . ?
C56 C55 C57 C59 -72.4(7) . . . . ?
C54 C55 C57 C60 -13.4(8) . . . . ?
C56 C55 C57 C60 166.0(5) . . . . ?
C54 C55 C57 C58 -131.8(6) . . . . ?
C56 C55 C57 C58 47.7(7) . . . . ?
C66 C61 C62 O10 179.7(4) . . . . ?
P3 C61 C62 O10 0.3(5) . . . . ?
C66 C61 C62 C63 -0.4(6) . . . . ?
P3 C61 C62 C63 -179.8(3) . . . . ?
O10 C62 C63 C64 -179.9(4) . . . . ?
C61 C62 C63 C64 0.2(7) . . . . ?
C62 C63 C64 C65 -0.3(8) . . . . ?
C63 C64 C65 C66 0.5(8) . . . . ?
C63 C64 C65 C67 178.8(5) . . . . ?
C64 C65 C66 C61 -0.8(7) . . . . ?
C67 C65 C66 C61 -179.0(4) . . . . ?
C62 C61 C66 C65 0.7(6) . . . . ?
P3 C61 C66 C65 -179.9(3) . . . . ?
C66 C65 C67 C70' 56.5(10) . . . . ?
C64 C65 C67 C70' -121.6(10) . . . . ?
C66 C65 C67 C69 -127.9(9) . . . . ?
C64 C65 C67 C69 54.0(10) . . . . ?
C66 C65 C67 C70 109.0(7) . . . . ?
C64 C65 C67 C70 -69.2(8) . . . . ?
C66 C65 C67 C68' -66.1(8) . . . . ?
C64 C65 C67 C68' 115.8(8) . . . . ?
C66 C65 C67 C68 -4.4(8) . . . . ?
C64 C65 C67 C68 177.5(6) . . . . ?
C66 C65 C67 C69' -178.6(7) . . . . ?
C64 C65 C67 C69' 3.3(9) . . . . ?
C76 C71 C72 O11 178.9(3) . . . . ?
P3 C71 C72 O11 6.7(5) . . . . ?
C76 C71 C72 C73 -0.4(5) . . . . ?
P3 C71 C72 C73 -172.5(3) . . . . ?
O11 C72 C73 C74 -178.1(4) . . . . ?
C71 C72 C73 C74 1.2(6) . . . . ?
C72 C73 C74 C75 -1.2(7) . . . . ?
C73 C74 C75 C76 0.3(6) . . . . ?
C73 C74 C75 C77 177.7(4) . . . . ?
C72 C71 C76 C75 -0.4(6) . . . . ?
P3 C71 C76 C75 171.3(3) . . . . ?
C74 C75 C76 C71 0.5(6) . . . . ?
C77 C75 C76 C71 -176.9(4) . . . . ?
C76 C75 C77 C79 -153.4(8) . . . . ?
C74 C75 C77 C79 29.3(9) . . . . ?
C76 C75 C77 C78 87.0(10) . . . . ?
C74 C75 C77 C78 -90.3(10) . . . . ?
C76 C75 C77 C80 -33.2(10) . . . . ?
C74 C75 C77 C80 149.5(9) . . . . ?
C86 C81 C82 O12 179.5(4) . . . . ?
P3 C81 C82 O12 5.5(6) . . . . ?
C86 C81 C82 C83 0.2(6) . . . . ?
P3 C81 C82 C83 -173.8(4) . . . . ?
C96 C91 C92 O14 175.4(4) . . . . ?
P4 C91 C92 O14 -5.9(5) . . . . ?
C96 C91 C92 C93 -5.5(6) . . . . ?
P4 C91 C92 C93 173.2(3) . . . . ?
O14 C92 C93 C94 -175.7(4) . . . . ?
C91 C92 C93 C94 5.2(6) . . . . ?
O12 C82 C83 C84 -179.0(5) . . . . ?
C81 C82 C83 C84 0.3(7) . . . . ?
C82 C83 C84 C85 -0.5(8) . . . . ?
C92 C93 C94 C95 -0.5(7) . . . . ?
C83 C84 C85 C86 0.1(8) . . . . ?
C83 C84 C85 C87 179.1(5) . . . . ?
C93 C94 C95 C96 -4.1(7) . . . . ?
C93 C94 C95 C97 173.8(4) . . . . ?
C92 C91 C96 C95 1.0(6) . . . . ?
P4 C91 C96 C95 -177.7(3) . . . . ?
C94 C95 C96 C91 3.8(6) . . . . ?
C97 C95 C96 C91 -174.2(4) . . . . ?
C84 C85 C86 C81 0.4(7) . . . . ?
C87 C85 C86 C81 -178.5(4) . . . . ?
C82 C81 C86 C85 -0.6(7) . . . . ?
P3 C81 C86 C85 174.0(4) . . . . ?
C94 C95 C97 C100 126.0(5) . . . . ?
C96 C95 C97 C100 -56.2(6) . . . . ?
C94 C95 C97 C99 5.5(7) . . . . ?
C96 C95 C97 C99 -176.7(4) . . . . ?
C94 C95 C97 C98 -115.1(5) . . . . ?
C96 C95 C97 C98 62.8(6) . . . . ?
C84 C85 C87 C89 -62.7(7) . . . . ?
C86 C85 C87 C89 116.2(6) . . . . ?
C84 C85 C87 C90 58.9(7) . . . . ?
C86 C85 C87 C90 -122.2(6) . . . . ?
C84 C85 C87 C88 176.9(6) . . . . ?
C86 C85 C87 C88 -4.3(8) . . . . ?
C106 C101 C102 O15 -178.1(4) . . . . ?
P4 C101 C102 O15 0.0(5) . . . . ?
C106 C101 C102 C103 3.0(6) . . . . ?
P4 C101 C102 C103 -178.9(3) . . . . ?
O15 C102 C103 C104 177.9(4) . . . . ?
C101 C102 C103 C104 -3.2(6) . . . . ?
C102 C103 C104 C105 0.9(7) . . . . ?
C103 C104 C105 C106 1.6(7) . . . . ?
C103 C104 C105 C107 -174.9(4) . . . . ?
C104 C105 C106 C101 -1.7(6) . . . . ?
C107 C105 C106 C101 174.9(4) . . . . ?
C102 C101 C106 C105 -0.6(6) . . . . ?
P4 C101 C106 C105 -178.6(3) . . . . ?
C106 C105 C107 C108 48.7(6) . . . . ?
C104 C105 C107 C108 -135.0(5) . . . . ?
C106 C105 C107 C110 174.3(4) . . . . ?
C104 C105 C107 C110 -9.3(6) . . . . ?
C106 C105 C107 C109 -68.6(5) . . . . ?
C104 C105 C107 C109 107.8(5) . . . . ?
C116 C111 C112 O16 -179.3(4) . . . . ?
P4 C111 C112 O16 -9.0(5) . . . . ?
C116 C111 C112 C113 -0.5(6) . . . . ?
P4 C111 C112 C113 169.7(3) . . . . ?
O16 C112 C113 C114 178.7(4) . . . . ?
C111 C112 C113 C114 -0.1(6) . . . . ?
C112 C113 C114 C115 0.9(7) . . . . ?
C113 C114 C115 C116 -1.1(7) . . . . ?
C113 C114 C115 C117 -178.8(5) . . . . ?
C114 C115 C116 C111 0.5(7) . . . . ?
C117 C115 C116 C111 178.0(5) . . . . ?
C112 C111 C116 C115 0.3(6) . . . . ?
P4 C111 C116 C115 -170.5(4) . . . . ?
C116 C115 C117 C120 128.3(7) . . . . ?
C114 C115 C117 C120 -54.2(9) . . . . ?
C116 C115 C117 C118 6.0(9) . . . . ?
C114 C115 C117 C118 -176.6(6) . . . . ?
C116 C115 C117 C119 -114.7(6) . . . . ?
C114 C115 C117 C119 62.7(7) . . . . ?
C3 C2 O2 Dy2 -117.0(4) . . . . ?
C1 C2 O2 Dy2 65.6(5) . . . . ?
C13 C12 O3 Dy1 -124.3(3) . . . . ?
C11 C12 O3 Dy1 55.5(5) . . . . ?
C33 C32 O6 Dy3 120.7(4) . . . . ?
C31 C32 O6 Dy3 -61.2(5) . . . . ?
C41 C42 O7 Dy2 -54.5(5) . . . . ?
C43 C42 O7 Dy2 125.4(4) . . . . ?
C61 C62 O10 Dy4 69.1(5) . . . . ?
C63 C62 O10 Dy4 -110.8(4) . . . . ?
C73 C72 O11 Dy3 -124.1(4) . . . . ?
C71 C72 O11 Dy3 56.6(5) . . . . ?
C93 C92 O14 Dy1 120.0(4) . . . . ?
C91 C92 O14 Dy1 -61.0(5) . . . . ?
C103 C102 O15 Dy4 122.9(4) . . . . ?
C101 C102 O15 Dy4 -55.9(5) . . . . ?
C306 C205 O22 Dy3 -73(2) . . . . ?
C206 C205 O22 Dy3 -129.4(4) . . . . ?
Dy1 O1 P1 C1 159.29(17) . . . . ?
Dy2 O1 P1 C1 46.7(2) . . . . ?
Dy1 O1 P1 C11 39.3(2) . . . . ?
Dy2 O1 P1 C11 -73.32(19) . . . . ?
Dy1 O1 P1 C21 -79.0(2) . . . . ?
Dy2 O1 P1 C21 168.40(17) . . . . ?
C6 C1 P1 O1 127.2(3) . . . . ?
C2 C1 P1 O1 -56.7(3) . . . . ?
C6 C1 P1 C11 -108.9(4) . . . . ?
C2 C1 P1 C11 67.2(3) . . . . ?
C6 C1 P1 C21 2.2(4) . . . . ?
C2 C1 P1 C21 178.3(3) . . . . ?
C16 C11 P1 O1 137.2(3) . . . . ?
C12 C11 P1 O1 -48.7(3) . . . . ?
C16 C11 P1 C1 13.8(4) . . . . ?
C12 C11 P1 C1 -172.1(3) . . . . ?
C16 C11 P1 C21 -99.4(3) . . . . ?
C12 C11 P1 C21 74.7(3) . . . . ?
C22 C21 P1 O1 -21.2(4) . . . . ?
C26 C21 P1 O1 162.4(3) . . . . ?
C22 C21 P1 C1 103.2(4) . . . . ?
C26 C21 P1 C1 -73.2(4) . . . . ?
C22 C21 P1 C11 -144.4(4) . . . . ?
C26 C21 P1 C11 39.2(4) . . . . ?
Dy2 O5 P2 C31 -162.16(17) . . . . ?
Dy3 O5 P2 C31 -48.0(2) . . . . ?
Dy2 O5 P2 C41 -42.4(2) . . . . ?
Dy3 O5 P2 C41 71.7(2) . . . . ?
Dy2 O5 P2 C51 76.9(2) . . . . ?
Dy3 O5 P2 C51 -169.03(17) . . . . ?
C36 C31 P2 O5 -128.1(3) . . . . ?
C32 C31 P2 O5 55.3(3) . . . . ?
C36 C31 P2 C41 108.3(3) . . . . ?
C32 C31 P2 C41 -68.2(3) . . . . ?
C36 C31 P2 C51 -3.9(4) . . . . ?
C32 C31 P2 C51 179.6(3) . . . . ?
C46 C41 P2 O5 -134.3(3) . . . . ?
C42 C41 P2 O5 51.3(4) . . . . ?
C46 C41 P2 C31 -11.8(4) . . . . ?
C42 C41 P2 C31 173.8(3) . . . . ?
C46 C41 P2 C51 102.0(3) . . . . ?
C42 C41 P2 C51 -72.4(3) . . . . ?
C52 C51 P2 O5 29.4(4) . . . . ?
C56 C51 P2 O5 -155.8(3) . . . . ?
C52 C51 P2 C31 -93.7(4) . . . . ?
C56 C51 P2 C31 81.0(3) . . . . ?
C52 C51 P2 C41 153.2(3) . . . . ?
C56 C51 P2 C41 -32.1(4) . . . . ?
Dy3 O9 P3 C61 160.88(16) . . . . ?
Dy4 O9 P3 C61 46.8(2) . . . . ?
Dy3 O9 P3 C71 39.6(2) . . . . ?
Dy4 O9 P3 C71 -74.4(2) . . . . ?
Dy3 O9 P3 C81 -78.6(2) . . . . ?
Dy4 O9 P3 C81 167.35(17) . . . . ?
C66 C61 P3 O9 126.9(3) . . . . ?
C62 C61 P3 O9 -53.8(3) . . . . ?
C66 C61 P3 C71 -109.3(3) . . . . ?
C62 C61 P3 C71 70.1(3) . . . . ?
C66 C61 P3 C81 2.7(4) . . . . ?
C62 C61 P3 C81 -178.0(3) . . . . ?
C76 C71 P3 O9 137.0(3) . . . . ?
C72 C71 P3 O9 -51.0(3) . . . . ?
C76 C71 P3 C61 14.2(4) . . . . ?
C72 C71 P3 C61 -173.9(3) . . . . ?
C76 C71 P3 C81 -99.6(3) . . . . ?
C72 C71 P3 C81 72.4(3) . . . . ?
C82 C81 P3 O9 -26.2(4) . . . . ?
C86 C81 P3 O9 159.7(3) . . . . ?
C82 C81 P3 C61 96.5(4) . . . . ?
C86 C81 P3 C61 -77.7(4) . . . . ?
C82 C81 P3 C71 -149.0(4) . . . . ?
C86 C81 P3 C71 36.8(4) . . . . ?
Dy4 O13 P4 C101 -46.8(2) . . . . ?
Dy1 O13 P4 C101 69.9(2) . . . . ?
Dy4 O13 P4 C91 -165.61(17) . . . . ?
Dy1 O13 P4 C91 -49.0(2) . . . . ?
Dy4 O13 P4 C111 73.8(2) . . . . ?
Dy1 O13 P4 C111 -169.54(16) . . . . ?
C106 C101 P4 O13 -133.1(3) . . . . ?
C102 C101 P4 O13 48.9(3) . . . . ?
C106 C101 P4 C91 -12.4(4) . . . . ?
C102 C101 P4 C91 169.6(3) . . . . ?
C106 C101 P4 C111 101.5(3) . . . . ?
C102 C101 P4 C111 -76.6(3) . . . . ?
C96 C91 P4 O13 -124.6(3) . . . . ?
C92 C91 P4 O13 56.7(3) . . . . ?
C96 C91 P4 C101 113.5(3) . . . . ?
C92 C91 P4 C101 -65.3(3) . . . . ?
C96 C91 P4 C111 0.4(4) . . . . ?
C92 C91 P4 C111 -178.3(3) . . . . ?
C116 C111 P4 O13 -154.1(3) . . . . ?
C112 C111 P4 O13 35.5(4) . . . . ?
C116 C111 P4 C101 -30.2(4) . . . . ?
C112 C111 P4 C101 159.4(3) . . . . ?
C116 C111 P4 C91 83.6(3) . . . . ?
C112 C111 P4 C91 -86.8(3) . . . . ?
Dy1 O23 C280 C281 -138.5(3) . . . . ?
Dy4 O24 C600 C608 133.4(9) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9998 0.0030 0.9974 -0.0279 -0.0183 0.1016
0.9950 -0.0012 1.9987 0.1374 0.0786 0.0009
-0.0016 0.0006 0.9987 0.0365 0.0201 0.0341
0.0016 -0.0006 -0.9987 -0.0365 -0.0201 -0.0341
-0.9966 0.0018 -1.0000 -0.1009 -0.0585 0.0333
-1.2610 22.2310 -3.3843 -0.6879 0.7257 -0.0090
1.2610 -22.2310 3.3843 0.6879 -0.7257 0.0090
