# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_vig148_dybr3
_database_code_depnum_ccdc_archive 'CCDC 1916601'
loop_
_audit_author_name
_audit_author_address
'Vignesh Kuduva R'
;Texas A and M University
India
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;
_audit_creation_date             2019-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H38 Br3 Dy O3 P2, C4 H8 O'
_chemical_formula_sum            'C44 H46 Br3 Dy O4 P2'
_chemical_formula_weight         1102.98
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3337(3)
_cell_length_b                   14.1733(3)
_cell_length_c                   14.5035(4)
_cell_angle_alpha                82.8930(10)
_cell_angle_beta                 72.5020(10)
_cell_angle_gamma                85.9810(10)
_cell_volume                     2203.58(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.126
_cell_measurement_theta_min      3.144
_shelx_estimated_absorpt_T_max   0.351
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    13.257
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1215 before and 0.0502 after correction. The Ratio of minimum to maximum transmission is 0.6875. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1086
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35611
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.118
_diffrn_reflns_theta_min         3.144
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8218
_reflns_number_total             8556
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    "'SHELXT 2014/5 (Sheldrick, 2014)'"
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+1.7164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0487
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C39(H39A,H39B), C38(H38A,H38B), C41(H41A,H41B), C37(H37A,
 H37B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C24(H24), C2(H2), C22(H22), C23(H23), C36(H36), C35(H35), C20(H20),
 C18(H18), C25(H25), C26(H26), C32(H32), C21(H21), C28(H28), C27(H27), C6(H6),
 C14(H14), C12(H12), C15(H15), C4(H4), C33(H33), C17(H17), C3(H3), C8(H8),
 C11(H11), C34(H34), C16(H16), C10(H10), C5(H5), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Dy1 Dy 0.45025(2) 0.23817(2) 0.29817(2) 0.01074(4) Uani 1 1 d . . . . .
Br3 Br 0.57086(2) 0.40916(2) 0.24402(2) 0.01702(5) Uani 1 1 d . . . . .
Br2 Br 0.25404(2) 0.30206(2) 0.22847(2) 0.01731(6) Uani 1 1 d . . . . .
Br1 Br 0.36147(2) 0.05571(2) 0.35996(2) 0.02019(6) Uani 1 1 d . . . . .
P2 P 0.68291(5) 0.18444(4) 0.07175(4) 0.01083(10) Uani 1 1 d . . . . .
P1 P 0.27029(5) 0.30315(4) 0.54142(4) 0.01289(11) Uani 1 1 d . . . . .
O2 O 0.57317(14) 0.18723(11) 0.16147(11) 0.0140(3) Uani 1 1 d . . . . .
O1 O 0.34953(15) 0.28582(11) 0.44087(11) 0.0170(3) Uani 1 1 d . . . . .
O3 O 0.61074(15) 0.18472(11) 0.36776(12) 0.0194(3) Uani 1 1 d . . . . .
O4 O 1.10632(17) 0.34612(14) -0.15409(14) 0.0291(4) Uani 1 1 d . . . . .
C30 C 0.67556(19) 0.08187(16) 0.01290(16) 0.0128(4) Uani 1 1 d . . . . .
C1 C 0.1459(2) 0.22168(16) 0.58362(18) 0.0179(5) Uani 1 1 d . . . . .
C19 C 0.8262(2) 0.17607(16) 0.10178(16) 0.0138(4) Uani 1 1 d . . . . .
C29 C 0.6979(2) 0.08662(18) -0.08766(17) 0.0178(5) Uani 1 1 d . . . . .
H29 H 0.7213 0.1446 -0.1276 0.021 Uiso 1 1 calc R . . . .
C31 C 0.6848(2) 0.28767(15) -0.01291(16) 0.0141(4) Uani 1 1 d . . . . .
C24 C 0.8551(2) 0.25196(17) 0.14390(17) 0.0170(5) Uani 1 1 d . . . . .
H24 H 0.8015 0.3068 0.1532 0.020 Uiso 1 1 calc R . . . .
C40 C 0.6684(2) 0.24341(18) 0.41684(19) 0.0217(5) Uani 1 1 d . . . . .
H40A H 0.6049 0.2787 0.4644 0.026 Uiso 1 1 calc R . . . .
H40B H 0.7236 0.2896 0.3693 0.026 Uiso 1 1 calc R . . . .
C2 C 0.1077(2) 0.18221(17) 0.51429(19) 0.0205(5) Uani 1 1 d . . . . .
H2 H 0.1474 0.1982 0.4470 0.025 Uiso 1 1 calc R . . . .
C22 C 1.0406(2) 0.16610(18) 0.15898(18) 0.0200(5) Uani 1 1 d . . . . .
H22 H 1.1131 0.1622 0.1795 0.024 Uiso 1 1 calc R . . . .
C23 C 0.9624(2) 0.24650(18) 0.17190(18) 0.0201(5) Uani 1 1 d . . . . .
H23 H 0.9824 0.2979 0.2000 0.024 Uiso 1 1 calc R . . . .
C7 C 0.2044(2) 0.42204(16) 0.53996(17) 0.0159(4) Uani 1 1 d . . . . .
C36 C 0.5730(2) 0.33649(17) -0.01160(17) 0.0177(5) Uani 1 1 d . . . . .
H36 H 0.4984 0.3171 0.0360 0.021 Uiso 1 1 calc R . . . .
C35 C 0.5718(2) 0.41371(17) -0.08045(18) 0.0207(5) Uani 1 1 d . . . . .
H35 H 0.4961 0.4474 -0.0798 0.025 Uiso 1 1 calc R . . . .
C13 C 0.3622(2) 0.28592(16) 0.62391(16) 0.0140(4) Uani 1 1 d . . . . .
C20 C 0.9058(2) 0.09630(17) 0.08750(18) 0.0178(5) Uani 1 1 d . . . . .
H20 H 0.8870 0.0452 0.0583 0.021 Uiso 1 1 calc R . . . .
C18 C 0.4047(2) 0.36246(16) 0.65468(17) 0.0166(5) Uani 1 1 d . . . . .
H18 H 0.3775 0.4255 0.6382 0.020 Uiso 1 1 calc R . . . .
C25 C 0.6415(2) -0.00389(17) 0.07086(18) 0.0175(5) Uani 1 1 d . . . . .
H25 H 0.6258 -0.0073 0.1393 0.021 Uiso 1 1 calc R . . . .
C39 C 0.7418(3) 0.1736(2) 0.4677(2) 0.0318(6) Uani 1 1 d . . . . .
H39A H 0.6902 0.1492 0.5334 0.038 Uiso 1 1 calc R . . . .
H39B H 0.8154 0.2033 0.4735 0.038 Uiso 1 1 calc R . . . .
C26 C 0.6308(2) -0.08423(17) 0.0284(2) 0.0220(5) Uani 1 1 d . . . . .
H26 H 0.6088 -0.1428 0.0678 0.026 Uiso 1 1 calc R . . . .
C32 C 0.7944(2) 0.31698(18) -0.08232(19) 0.0227(5) Uani 1 1 d . . . . .
H32 H 0.8706 0.2844 -0.0825 0.027 Uiso 1 1 calc R . . . .
C21 C 1.0131(2) 0.09159(18) 0.11618(19) 0.0206(5) Uani 1 1 d . . . . .
H21 H 1.0675 0.0372 0.1064 0.025 Uiso 1 1 calc R . . . .
C28 C 0.6855(2) 0.0058(2) -0.12877(19) 0.0237(5) Uani 1 1 d . . . . .
H28 H 0.7001 0.0087 -0.1971 0.028 Uiso 1 1 calc R . . . .
C27 C 0.6520(2) -0.07921(19) -0.0709(2) 0.0241(6) Uani 1 1 d . . . . .
H27 H 0.6436 -0.1341 -0.0997 0.029 Uiso 1 1 calc R . . . .
C6 C 0.0875(2) 0.19858(19) 0.6820(2) 0.0255(5) Uani 1 1 d . . . . .
H6 H 0.1139 0.2250 0.7292 0.031 Uiso 1 1 calc R . . . .
C14 C 0.4027(2) 0.19321(17) 0.64808(18) 0.0194(5) Uani 1 1 d . . . . .
H14 H 0.3741 0.1408 0.6267 0.023 Uiso 1 1 calc R . . . .
C12 C 0.1097(2) 0.44905(19) 0.6194(2) 0.0270(6) Uani 1 1 d . . . . .
H12 H 0.0830 0.4060 0.6766 0.032 Uiso 1 1 calc R . . . .
C15 C 0.4845(2) 0.17782(18) 0.70325(19) 0.0235(5) Uani 1 1 d . . . . .
H15 H 0.5115 0.1149 0.7203 0.028 Uiso 1 1 calc R . . . .
C4 C -0.0474(2) 0.0965(2) 0.6417(2) 0.0346(7) Uani 1 1 d . . . . .
H4 H -0.1132 0.0535 0.6618 0.042 Uiso 1 1 calc R . . . .
C33 C 0.7917(2) 0.39370(19) -0.1510(2) 0.0271(6) Uani 1 1 d . . . . .
H33 H 0.8661 0.4134 -0.1987 0.032 Uiso 1 1 calc R . . . .
C17 C 0.4874(2) 0.34640(18) 0.70979(19) 0.0219(5) Uani 1 1 d . . . . .
H17 H 0.5166 0.3985 0.7311 0.026 Uiso 1 1 calc R . . . .
C3 C 0.0110(2) 0.11930(18) 0.5443(2) 0.0289(6) Uani 1 1 d . . . . .
H3 H -0.0148 0.0920 0.4972 0.035 Uiso 1 1 calc R . . . .
C8 C 0.2447(3) 0.48547(19) 0.4568(2) 0.0291(6) Uani 1 1 d . . . . .
H8 H 0.3102 0.4676 0.4028 0.035 Uiso 1 1 calc R . . . .
C11 C 0.0541(3) 0.5397(2) 0.6147(2) 0.0317(6) Uani 1 1 d . . . . .
H11 H -0.0107 0.5585 0.6687 0.038 Uiso 1 1 calc R . . . .
C34 C 0.6808(3) 0.44174(18) -0.15003(19) 0.0246(5) Uani 1 1 d . . . . .
H34 H 0.6793 0.4942 -0.1973 0.030 Uiso 1 1 calc R . . . .
C38 C 0.7792(2) 0.0946(2) 0.4010(2) 0.0308(6) Uani 1 1 d . . . . .
H38A H 0.8506 0.1124 0.3437 0.037 Uiso 1 1 calc R . . . .
H38B H 0.7996 0.0342 0.4360 0.037 Uiso 1 1 calc R . . . .
C16 C 0.5267(2) 0.25437(18) 0.73340(19) 0.0231(5) Uani 1 1 d . . . . .
H16 H 0.5833 0.2437 0.7707 0.028 Uiso 1 1 calc R . . . .
C10 C 0.0928(3) 0.60160(19) 0.5321(2) 0.0322(6) Uani 1 1 d . . . . .
H10 H 0.0540 0.6630 0.5288 0.039 Uiso 1 1 calc R . . . .
C41 C 1.1692(3) 0.2802(2) -0.1001(2) 0.0312(6) Uani 1 1 d . . . . .
H41A H 1.2300 0.2399 -0.1443 0.037 Uiso 1 1 calc R . . . .
H41B H 1.1092 0.2383 -0.0512 0.037 Uiso 1 1 calc R . . . .
C37 C 0.6629(3) 0.08782(18) 0.3722(2) 0.0281(6) Uani 1 1 d . . . . .
H37A H 0.6825 0.0632 0.3081 0.034 Uiso 1 1 calc R . . . .
H37B H 0.6040 0.0451 0.4210 0.034 Uiso 1 1 calc R . . . .
C5 C -0.0098(3) 0.1366(2) 0.7110(2) 0.0353(7) Uani 1 1 d . . . . .
H5 H -0.0509 0.1215 0.7782 0.042 Uiso 1 1 calc R . . . .
C42 C 1.2347(3) 0.3384(2) -0.0505(2) 0.0349(7) Uani 1 1 d . . . . .
H42A H 1.2335 0.3070 0.0147 0.042 Uiso 1 1 calc R . . . .
H42B H 1.3215 0.3490 -0.0900 0.042 Uiso 1 1 calc R . . . .
C43 C 1.1583(3) 0.4307(2) -0.0433(2) 0.0413(7) Uani 1 1 d . . . . .
H43A H 1.0841 0.4261 0.0142 0.050 Uiso 1 1 calc R . . . .
H43B H 1.2076 0.4845 -0.0403 0.050 Uiso 1 1 calc R . . . .
C44 C 1.1233(3) 0.4411(2) -0.1369(2) 0.0352(7) Uani 1 1 d . . . . .
H44A H 1.0459 0.4802 -0.1301 0.042 Uiso 1 1 calc R . . . .
H44B H 1.1899 0.4716 -0.1911 0.042 Uiso 1 1 calc R . . . .
C9 C 0.1880(3) 0.5753(2) 0.4536(2) 0.0388(7) Uani 1 1 d . . . . .
H9 H 0.2149 0.6190 0.3970 0.047 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 Br3 2.7761(3) . ?
Dy1 Br2 2.7622(3) . ?
Dy1 Br1 2.7843(3) . ?
Dy1 O2 2.2237(15) . ?
Dy1 O1 2.2045(15) . ?
Dy1 O3 2.3713(15) . ?
P2 O2 1.5081(16) . ?
P2 C30 1.793(2) . ?
P2 C19 1.796(2) . ?
P2 C31 1.787(2) . ?
P1 O1 1.5046(16) . ?
P1 C1 1.797(2) . ?
P1 C7 1.795(2) . ?
P1 C13 1.794(2) . ?
O3 C40 1.459(3) . ?
O3 C37 1.458(3) . ?
O4 C41 1.434(3) . ?
O4 C44 1.435(4) . ?
C30 C29 1.397(3) . ?
C30 C25 1.397(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.388(4) . ?
C19 C24 1.404(3) . ?
C19 C20 1.392(3) . ?
C29 C28 1.389(3) . ?
C31 C36 1.396(3) . ?
C31 C32 1.395(3) . ?
C24 C23 1.387(3) . ?
C40 C39 1.512(3) . ?
C2 C3 1.393(4) . ?
C22 C23 1.390(3) . ?
C22 C21 1.387(3) . ?
C7 C12 1.391(3) . ?
C7 C8 1.389(4) . ?
C36 C35 1.389(3) . ?
C35 C34 1.386(4) . ?
C13 C18 1.389(3) . ?
C13 C14 1.399(3) . ?
C20 C21 1.394(3) . ?
C18 C17 1.394(3) . ?
C25 C26 1.388(3) . ?
C39 C38 1.524(4) . ?
C26 C27 1.381(4) . ?
C32 C33 1.386(4) . ?
C28 C27 1.386(4) . ?
C6 C5 1.389(4) . ?
C14 C15 1.387(3) . ?
C12 C11 1.394(4) . ?
C15 C16 1.383(4) . ?
C4 C3 1.377(5) . ?
C4 C5 1.395(5) . ?
C33 C34 1.384(4) . ?
C17 C16 1.385(4) . ?
C8 C9 1.387(4) . ?
C11 C10 1.369(4) . ?
C38 C37 1.510(4) . ?
C10 C9 1.382(4) . ?
C41 C42 1.518(4) . ?
C42 C43 1.515(5) . ?
C43 C44 1.512(4) . ?

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
Br3 Dy1 Br1 171.244(8) . . ?
Br2 Dy1 Br3 94.667(8) . . ?
Br2 Dy1 Br1 94.029(8) . . ?
O2 Dy1 Br3 88.04(4) . . ?
O2 Dy1 Br2 97.26(4) . . ?
O2 Dy1 Br1 89.85(4) . . ?
O2 Dy1 O3 86.22(6) . . ?
O1 Dy1 Br3 90.03(4) . . ?
O1 Dy1 Br2 90.09(4) . . ?
O1 Dy1 Br1 90.98(4) . . ?
O1 Dy1 O2 172.53(6) . . ?
O1 Dy1 O3 86.45(6) . . ?
O3 Dy1 Br3 86.03(4) . . ?
O3 Dy1 Br2 176.47(4) . . ?
O3 Dy1 Br1 85.35(4) . . ?
O2 P2 C30 109.21(9) . . ?
O2 P2 C19 111.38(10) . . ?
O2 P2 C31 111.71(10) . . ?
C30 P2 C19 107.95(10) . . ?
C31 P2 C30 108.18(10) . . ?
C31 P2 C19 108.29(10) . . ?
O1 P1 C1 110.57(10) . . ?
O1 P1 C7 109.84(10) . . ?
O1 P1 C13 109.68(10) . . ?
C7 P1 C1 108.24(11) . . ?
C13 P1 C1 108.42(11) . . ?
C13 P1 C7 110.06(10) . . ?
P2 O2 Dy1 158.20(10) . . ?
P1 O1 Dy1 170.62(10) . . ?
C40 O3 Dy1 124.79(13) . . ?
C37 O3 Dy1 125.54(14) . . ?
C37 O3 C40 109.61(17) . . ?
C41 O4 C44 109.0(2) . . ?
C29 C30 P2 121.97(18) . . ?
C25 C30 P2 118.19(17) . . ?
C25 C30 C29 119.8(2) . . ?
C2 C1 P1 118.06(19) . . ?
C6 C1 P1 121.82(19) . . ?
C6 C1 C2 120.1(2) . . ?
C24 C19 P2 117.92(17) . . ?
C20 C19 P2 122.17(17) . . ?
C20 C19 C24 119.9(2) . . ?
C28 C29 C30 119.4(2) . . ?
C36 C31 P2 118.73(18) . . ?
C32 C31 P2 121.11(17) . . ?
C32 C31 C36 120.1(2) . . ?
C23 C24 C19 119.7(2) . . ?
O3 C40 C39 104.7(2) . . ?
C3 C2 C1 119.7(3) . . ?
C21 C22 C23 120.1(2) . . ?
C24 C23 C22 120.3(2) . . ?
C12 C7 P1 120.39(19) . . ?
C8 C7 P1 119.31(19) . . ?
C8 C7 C12 120.2(2) . . ?
C35 C36 C31 119.5(2) . . ?
C34 C35 C36 120.2(2) . . ?
C18 C13 P1 121.49(17) . . ?
C18 C13 C14 120.0(2) . . ?
C14 C13 P1 118.15(17) . . ?
C19 C20 C21 119.9(2) . . ?
C13 C18 C17 119.7(2) . . ?
C26 C25 C30 120.0(2) . . ?
C40 C39 C38 103.0(2) . . ?
C27 C26 C25 120.1(2) . . ?
C33 C32 C31 119.8(2) . . ?
C22 C21 C20 120.2(2) . . ?
C27 C28 C29 120.5(2) . . ?
C26 C27 C28 120.1(2) . . ?
C1 C6 C5 119.7(3) . . ?
C15 C14 C13 119.9(2) . . ?
C7 C12 C11 119.7(3) . . ?
C16 C15 C14 119.8(2) . . ?
C3 C4 C5 119.9(2) . . ?
C34 C33 C32 120.1(2) . . ?
C16 C17 C18 119.8(2) . . ?
C4 C3 C2 120.3(3) . . ?
C9 C8 C7 119.2(3) . . ?
C10 C11 C12 120.0(3) . . ?
C33 C34 C35 120.3(2) . . ?
C37 C38 C39 101.4(2) . . ?
C15 C16 C17 120.7(2) . . ?
C11 C10 C9 120.4(2) . . ?
O4 C41 C42 107.1(2) . . ?
O3 C37 C38 105.3(2) . . ?
C6 C5 C4 120.3(3) . . ?
C43 C42 C41 102.4(2) . . ?
C44 C43 C42 101.9(2) . . ?
O4 C44 C43 105.6(2) . . ?
C10 C9 C8 120.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vig136_dycl3
_database_code_depnum_ccdc_archive 'CCDC 1916602'
loop_
_audit_author_name
_audit_author_address
'Vignesh Kuduva R'
;Texas A and M University
India
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;
_audit_creation_date             2019-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H38 Cl3 Dy O3 P2, C4 H8 O'
_chemical_formula_sum            'C44 H46 Cl3 Dy O4 P2'
_chemical_formula_weight         969.60
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1577(3)
_cell_length_b                   13.7559(4)
_cell_length_c                   14.4609(4)
_cell_angle_alpha                83.8200(10)
_cell_angle_beta                 73.2070(10)
_cell_angle_gamma                86.0800(10)
_cell_volume                     2110.90(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.070
_cell_measurement_theta_min      3.234
_shelx_estimated_absorpt_T_max   0.321
_shelx_estimated_absorpt_T_min   0.193
_exptl_absorpt_coefficient_mu    12.258
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.3883
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1094 before and 0.0552 after correction. The Ratio of minimum to maximum transmission is 0.5155. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39685
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.141
_diffrn_reflns_theta_min         3.206
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7747
_reflns_number_total             7909
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+1.9351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0600
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C13) = Uanis(C9)
Uanis(C8) = Uanis(C9)
3.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C44(H44A,H44B), C22(H22A,H22B), C45(H45A,H45B), C43(H43A,
 H43B), C21(H21A,H21B), C20(H20A,H20B), C42(H42A,H42B)
3.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C19(H19), C15(H15), C13(H13), C6(H6), C2(H2), C4(H4), C17(H17),
 C9(H9), C16(H16), C27(H27), C35(H35), C28(H28), C5(H5), C31(H31), C29(H29),
 C41(H41), C26(H26), C18(H18), C33(H33), C3(H3), C32(H32), C34(H34), C11(H11),
 C10(H10), C40(H40), C37(H37), C39(H39), C12(H12), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Dy1 Dy 0.42260(2) 0.73791(2) 0.30577(2) 0.00646(5) Uani 1 1 d . . . . .
Cl2 Cl 0.25279(5) 0.80952(4) 0.22474(4) 0.01398(11) Uani 1 1 d . . . . .
Cl1 Cl 0.32895(5) 0.56286(4) 0.35529(4) 0.01484(11) Uani 1 1 d . . . . .
Cl3 Cl 0.54119(5) 0.90166(4) 0.27158(4) 0.01421(11) Uani 1 1 d . . . . .
P1 P 0.66728(5) 0.67697(4) 0.08353(4) 0.00688(11) Uani 1 1 d . . . . .
P2 P 0.24911(5) 0.79998(4) 0.55383(4) 0.00931(11) Uani 1 1 d . . . . .
O2 O 0.55503(13) 0.68503(11) 0.17097(11) 0.0104(3) Uani 1 1 d . . . . .
O1 O 0.31472(15) 0.77831(11) 0.45123(11) 0.0141(3) Uani 1 1 d . . . . .
O3 O 0.58468(14) 0.67704(11) 0.37760(12) 0.0138(3) Uani 1 1 d . . . . .
O4 O 0.09280(17) 0.87993(13) 0.85270(14) 0.0231(4) Uani 1 1 d . . . . .
C25 C 0.0766(2) 0.66810(16) 0.54838(18) 0.0136(5) Uani 1 1 d . . . . .
H25 H 0.1100 0.6779 0.4799 0.016 Uiso 1 1 calc R . . . .
C1 C 0.6695(2) 0.77867(16) -0.00556(16) 0.0099(4) Uani 1 1 d . . . . .
C8 C 0.66621(19) 0.56456(16) 0.03050(17) 0.0115(3) Uani 1 1 d . . . . .
C30 C 0.3568(2) 0.78416(16) 0.62593(16) 0.0116(4) Uani 1 1 d . . . . .
C14 C 0.81166(19) 0.67492(16) 0.11555(16) 0.0092(4) Uani 1 1 d . . . . .
C19 C 0.8285(2) 0.74860(16) 0.16978(16) 0.0110(4) Uani 1 1 d . . . . .
H19 H 0.7651 0.7984 0.1881 0.013 Uiso 1 1 calc R . . . .
C15 C 0.9059(2) 0.60253(16) 0.08817(17) 0.0127(4) Uani 1 1 d . . . . .
H15 H 0.8953 0.5527 0.0508 0.015 Uiso 1 1 calc R . . . .
C24 C 0.1253(2) 0.71694(16) 0.60801(17) 0.0128(4) Uani 1 1 d . . . . .
C13 C 0.66656(19) 0.56241(16) -0.06552(17) 0.0115(3) Uani 1 1 d . . . . .
H13 H 0.6706 0.6216 -0.1066 0.014 Uiso 1 1 calc R . . . .
C6 C 0.5584(2) 0.83150(16) -0.00611(17) 0.0119(4) Uani 1 1 d . . . . .
H6 H 0.4820 0.8140 0.0407 0.014 Uiso 1 1 calc R . . . .
C2 C 0.7822(2) 0.80572(17) -0.07365(17) 0.0150(5) Uani 1 1 d . . . . .
H2 H 0.8580 0.7702 -0.0730 0.018 Uiso 1 1 calc R . . . .
C4 C 0.6720(2) 0.93617(17) -0.14367(18) 0.0172(5) Uani 1 1 d . . . . .
H4 H 0.6726 0.9895 -0.1913 0.021 Uiso 1 1 calc R . . . .
C17 C 1.0313(2) 0.67575(17) 0.17029(18) 0.0153(5) Uani 1 1 d . . . . .
H17 H 1.1058 0.6755 0.1897 0.018 Uiso 1 1 calc R . . . .
C9 C 0.65995(19) 0.47699(16) 0.09080(17) 0.0115(3) Uani 1 1 d . . . . .
H9 H 0.6587 0.4783 0.1566 0.014 Uiso 1 1 calc R . . . .
C23 C 0.6588(2) 0.73197(17) 0.42118(18) 0.0150(5) Uani 1 1 d . . . . .
H23A H 0.6041 0.7637 0.4775 0.018 Uiso 1 1 calc R . . . .
H23B H 0.7054 0.7830 0.3733 0.018 Uiso 1 1 calc R . . . .
C16 C 1.0153(2) 0.60378(17) 0.11585(18) 0.0153(5) Uani 1 1 d . . . . .
H16 H 1.0795 0.5547 0.0971 0.018 Uiso 1 1 calc R . . . .
C36 C 0.1843(2) 0.92295(16) 0.55501(17) 0.0120(4) Uani 1 1 d . . . . .
C27 C -0.0691(2) 0.58978(18) 0.6888(2) 0.0234(6) Uani 1 1 d . . . . .
H27 H -0.1355 0.5464 0.7165 0.028 Uiso 1 1 calc R . . . .
C35 C 0.4021(2) 0.86294(17) 0.65654(17) 0.0143(5) Uani 1 1 d . . . . .
H35 H 0.3699 0.9274 0.6449 0.017 Uiso 1 1 calc R . . . .
C28 C -0.0205(3) 0.63783(19) 0.7485(2) 0.0252(6) Uani 1 1 d . . . . .
H28 H -0.0540 0.6274 0.8170 0.030 Uiso 1 1 calc R . . . .
C5 C 0.5604(2) 0.90990(17) -0.07568(18) 0.0154(5) Uani 1 1 d . . . . .
H5 H 0.4848 0.9457 -0.0767 0.018 Uiso 1 1 calc R . . . .
C31 C 0.4058(2) 0.68947(17) 0.64258(18) 0.0169(5) Uani 1 1 d . . . . .
H31 H 0.3755 0.6355 0.6214 0.020 Uiso 1 1 calc R . . . .
C29 C 0.0770(2) 0.70142(18) 0.70891(18) 0.0197(5) Uani 1 1 d . . . . .
H29 H 0.1105 0.7340 0.7500 0.024 Uiso 1 1 calc R . . . .
C41 C 0.0751(2) 0.94820(18) 0.62465(19) 0.0214(5) Uani 1 1 d . . . . .
H41 H 0.0351 0.9005 0.6745 0.026 Uiso 1 1 calc R . . . .
C26 C -0.0212(2) 0.60473(17) 0.58919(19) 0.0182(5) Uani 1 1 d . . . . .
H26 H -0.0549 0.5718 0.5485 0.022 Uiso 1 1 calc R . . . .
C18 C 0.9387(2) 0.74853(17) 0.19676(17) 0.0140(5) Uani 1 1 d . . . . .
H18 H 0.9505 0.7985 0.2334 0.017 Uiso 1 1 calc R . . . .
C33 C 0.5424(2) 0.75313(18) 0.72029(19) 0.0189(5) Uani 1 1 d . . . . .
H33 H 0.6060 0.7427 0.7524 0.023 Uiso 1 1 calc R . . . .
C3 C 0.7826(2) 0.88449(18) -0.14205(18) 0.0189(5) Uani 1 1 d . . . . .
H3 H 0.8591 0.9032 -0.1881 0.023 Uiso 1 1 calc R . . . .
C32 C 0.4981(2) 0.67438(18) 0.68977(19) 0.0200(5) Uani 1 1 d . . . . .
H32 H 0.5310 0.6101 0.7012 0.024 Uiso 1 1 calc R . . . .
C34 C 0.4946(2) 0.84718(18) 0.70432(19) 0.0184(5) Uani 1 1 d . . . . .
H34 H 0.5250 0.9008 0.7260 0.022 Uiso 1 1 calc R . . . .
C44 C 0.1883(2) 0.98209(19) 0.9325(2) 0.0215(5) Uani 1 1 d . . . . .
H44A H 0.1286 1.0118 0.9880 0.026 Uiso 1 1 calc R . . . .
H44B H 0.2657 1.0196 0.9111 0.026 Uiso 1 1 calc R . . . .
C22 C 0.7490(3) 0.6565(2) 0.4531(2) 0.0259(6) Uani 1 1 d . . . . .
H22A H 0.8321 0.6842 0.4422 0.031 Uiso 1 1 calc R . . . .
H22B H 0.7159 0.6335 0.5226 0.031 Uiso 1 1 calc R . . . .
C11 C 0.6569(2) 0.38705(18) -0.04162(19) 0.0182(5) Uani 1 1 d . . . . .
H11 H 0.6550 0.3263 -0.0667 0.022 Uiso 1 1 calc R . . . .
C45 C 0.1302(2) 0.97853(18) 0.84942(19) 0.0207(5) Uani 1 1 d . . . . .
H45A H 0.0567 1.0247 0.8571 0.025 Uiso 1 1 calc R . . . .
H45B H 0.1921 0.9970 0.7865 0.025 Uiso 1 1 calc R . . . .
C43 C 0.2170(2) 0.87411(19) 0.9590(2) 0.0245(6) Uani 1 1 d . . . . .
H43A H 0.2996 0.8517 0.9181 0.029 Uiso 1 1 calc R . . . .
H43B H 0.2146 0.8615 1.0282 0.029 Uiso 1 1 calc R . . . .
C10 C 0.6556(2) 0.38861(17) 0.05427(18) 0.0164(5) Uani 1 1 d . . . . .
H10 H 0.6517 0.3292 0.0949 0.020 Uiso 1 1 calc R . . . .
C40 C 0.0240(2) 1.04318(19) 0.6215(2) 0.0237(6) Uani 1 1 d . . . . .
H40 H -0.0510 1.0605 0.6689 0.028 Uiso 1 1 calc R . . . .
C37 C 0.2439(2) 0.99292(18) 0.4827(2) 0.0216(5) Uani 1 1 d . . . . .
H37 H 0.3188 0.9761 0.4351 0.026 Uiso 1 1 calc R . . . .
C21 C 0.7578(2) 0.57340(18) 0.3896(2) 0.0223(6) Uani 1 1 d . . . . .
H21A H 0.8201 0.5862 0.3256 0.027 Uiso 1 1 calc R . . . .
H21B H 0.7799 0.5101 0.4213 0.027 Uiso 1 1 calc R . . . .
C20 C 0.6269(2) 0.57463(17) 0.3799(2) 0.0194(5) Uani 1 1 d . . . . .
H20A H 0.6270 0.5470 0.3194 0.023 Uiso 1 1 calc R . . . .
H20B H 0.5716 0.5360 0.4357 0.023 Uiso 1 1 calc R . . . .
C39 C 0.0827(2) 1.11172(18) 0.5495(2) 0.0231(6) Uani 1 1 d . . . . .
H39 H 0.0474 1.1764 0.5468 0.028 Uiso 1 1 calc R . . . .
C12 C 0.6610(2) 0.47343(18) -0.10134(18) 0.0168(5) Uani 1 1 d . . . . .
H12 H 0.6600 0.4718 -0.1666 0.020 Uiso 1 1 calc R . . . .
C42 C 0.1109(2) 0.82597(19) 0.9379(2) 0.0235(6) Uani 1 1 d . . . . .
H42A H 0.1333 0.7565 0.9265 0.028 Uiso 1 1 calc R . . . .
H42B H 0.0337 0.8292 0.9927 0.028 Uiso 1 1 calc R . . . .
C38 C 0.1925(3) 1.08793(19) 0.4809(2) 0.0300(6) Uani 1 1 d . . . . .
H38 H 0.2331 1.1365 0.4322 0.036 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 Cl2 2.5909(5) . ?
Dy1 Cl1 2.6350(5) . ?
Dy1 Cl3 2.6190(5) . ?
Dy1 O2 2.2374(15) . ?
Dy1 O1 2.2090(15) . ?
Dy1 O3 2.3962(15) . ?
P1 O2 1.5086(15) . ?
P1 C1 1.793(2) . ?
P1 C8 1.801(2) . ?
P1 C14 1.798(2) . ?
P2 O1 1.5047(16) . ?
P2 C30 1.794(2) . ?
P2 C24 1.796(2) . ?
P2 C36 1.794(2) . ?
O3 C23 1.463(3) . ?
O3 C20 1.455(3) . ?
O4 C45 1.438(3) . ?
O4 C42 1.426(3) . ?
C25 C24 1.391(3) . ?
C25 C26 1.395(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.399(3) . ?
C8 C13 1.391(3) . ?
C8 C9 1.402(3) . ?
C30 C35 1.390(3) . ?
C30 C31 1.401(3) . ?
C14 C19 1.400(3) . ?
C14 C15 1.398(3) . ?
C19 C18 1.393(3) . ?
C15 C16 1.392(3) . ?
C24 C29 1.400(3) . ?
C13 C12 1.391(3) . ?
C6 C5 1.390(3) . ?
C2 C3 1.385(3) . ?
C4 C5 1.388(3) . ?
C4 C3 1.387(3) . ?
C17 C16 1.380(3) . ?
C17 C18 1.389(3) . ?
C9 C10 1.386(3) . ?
C23 C22 1.525(3) . ?
C36 C41 1.389(3) . ?
C36 C37 1.389(3) . ?
C27 C28 1.384(4) . ?
C27 C26 1.382(4) . ?
C35 C34 1.393(3) . ?
C28 C29 1.393(4) . ?
C31 C32 1.384(4) . ?
C41 C40 1.391(3) . ?
C33 C32 1.384(4) . ?
C33 C34 1.387(3) . ?
C44 C45 1.526(4) . ?
C44 C43 1.530(4) . ?
C22 C21 1.523(4) . ?
C11 C10 1.385(4) . ?
C11 C12 1.387(4) . ?
C43 C42 1.515(4) . ?
C40 C39 1.372(4) . ?
C37 C38 1.391(4) . ?
C21 C20 1.505(3) . ?
C39 C38 1.380(4) . ?

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
Cl2 Dy1 Cl1 95.453(17) . . ?
Cl2 Dy1 Cl3 93.594(17) . . ?
Cl3 Dy1 Cl1 170.921(17) . . ?
O2 Dy1 Cl2 95.81(4) . . ?
O2 Dy1 Cl1 90.35(4) . . ?
O2 Dy1 Cl3 89.49(4) . . ?
O2 Dy1 O3 83.56(6) . . ?
O1 Dy1 Cl2 93.81(4) . . ?
O1 Dy1 Cl1 88.05(4) . . ?
O1 Dy1 Cl3 90.59(4) . . ?
O1 Dy1 O2 170.36(6) . . ?
O1 Dy1 O3 86.85(6) . . ?
O3 Dy1 Cl2 177.73(4) . . ?
O3 Dy1 Cl1 86.74(4) . . ?
O3 Dy1 Cl3 84.23(4) . . ?
O2 P1 C1 111.10(9) . . ?
O2 P1 C8 110.25(9) . . ?
O2 P1 C14 111.59(9) . . ?
C1 P1 C8 109.57(11) . . ?
C1 P1 C14 107.42(10) . . ?
C14 P1 C8 106.77(10) . . ?
O1 P2 C30 110.17(10) . . ?
O1 P2 C24 110.52(10) . . ?
O1 P2 C36 109.85(10) . . ?
C30 P2 C24 107.33(11) . . ?
C36 P2 C30 109.84(10) . . ?
C36 P2 C24 109.08(10) . . ?
P1 O2 Dy1 161.43(10) . . ?
P2 O1 Dy1 174.95(11) . . ?
C23 O3 Dy1 128.21(12) . . ?
C20 O3 Dy1 122.31(13) . . ?
C20 O3 C23 109.44(17) . . ?
C42 O4 C45 108.59(19) . . ?
C24 C25 C26 120.0(2) . . ?
C6 C1 P1 119.67(17) . . ?
C6 C1 C2 120.0(2) . . ?
C2 C1 P1 120.30(16) . . ?
C13 C8 P1 122.55(18) . . ?
C13 C8 C9 119.8(2) . . ?
C9 C8 P1 117.61(17) . . ?
C35 C30 P2 122.25(17) . . ?
C35 C30 C31 119.6(2) . . ?
C31 C30 P2 117.78(17) . . ?
C19 C14 P1 118.12(16) . . ?
C15 C14 P1 122.07(17) . . ?
C15 C14 C19 119.8(2) . . ?
C18 C19 C14 119.6(2) . . ?
C16 C15 C14 119.7(2) . . ?
C25 C24 P2 119.20(18) . . ?
C25 C24 C29 119.9(2) . . ?
C29 C24 P2 120.92(18) . . ?
C12 C13 C8 119.9(2) . . ?
C5 C6 C1 119.5(2) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C4 C5 120.0(2) . . ?
C16 C17 C18 120.1(2) . . ?
C10 C9 C8 119.9(2) . . ?
O3 C23 C22 105.39(18) . . ?
C17 C16 C15 120.5(2) . . ?
C41 C36 P2 121.34(18) . . ?
C41 C36 C37 120.0(2) . . ?
C37 C36 P2 118.59(18) . . ?
C26 C27 C28 120.2(2) . . ?
C30 C35 C34 119.9(2) . . ?
C27 C28 C29 120.4(2) . . ?
C4 C5 C6 120.4(2) . . ?
C32 C31 C30 120.2(2) . . ?
C28 C29 C24 119.5(2) . . ?
C36 C41 C40 120.2(2) . . ?
C27 C26 C25 120.1(2) . . ?
C17 C18 C19 120.3(2) . . ?
C32 C33 C34 120.5(2) . . ?
C2 C3 C4 120.3(2) . . ?
C33 C32 C31 119.8(2) . . ?
C33 C34 C35 120.0(2) . . ?
C45 C44 C43 103.0(2) . . ?
C21 C22 C23 104.2(2) . . ?
C10 C11 C12 120.6(2) . . ?
O4 C45 C44 107.3(2) . . ?
C42 C43 C44 101.3(2) . . ?
C11 C10 C9 119.9(2) . . ?
C39 C40 C41 119.5(2) . . ?
C36 C37 C38 119.3(2) . . ?
C20 C21 C22 102.08(19) . . ?
O3 C20 C21 105.55(19) . . ?
C40 C39 C38 120.9(2) . . ?
C11 C12 C13 119.9(2) . . ?
O4 C42 C43 105.4(2) . . ?
C39 C38 C37 120.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21c
_database_code_depnum_ccdc_archive 'CCDC 1916603'
loop_
_audit_author_name
_audit_author_address
'Vignesh Kuduva R'
;Texas A and M University
India
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H59.704 Dy I2 O4 P4, 3(C4 H8 O), 0.296(H2 O), I'
_chemical_formula_sum            'C92 H100.80 Dy I3 O10.30 P4'
_chemical_formula_weight         2038.40
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 '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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   18.5253(8)
_cell_length_b                   23.7303(10)
_cell_length_c                   20.0073(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.9660(10)
_cell_angle_gamma                90
_cell_volume                     8412.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.401
_cell_measurement_theta_min      2.295
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1158 before and 0.0440 after correction. The Ratio of minimum to maximum transmission is 0.8162. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4081
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            134635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.437
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_temperature      110.02
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14606
_reflns_number_total             15503
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         15503
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.198
_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)+(0.0297P)²+25.7060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C5-C6 = C7-C8
 1.53 with sigma of 0.02
 O1-C5 = O1-C8
 1.44 with sigma of 0.02
 C6-C7
 1.54 with sigma of 0.02
 C10-C11 = C13-C14
 1.53 with sigma of 0.02
 O3-C10 = O3-C14
 1.44 with sigma of 0.02
 C11-C13
 1.54 with sigma of 0.02
 O1-C6 = O1-C7 = C5-C7 = C6-C8
 2.38 with sigma of 0.04
 O3-C11 = O3-C13 = C10-C13 = C11-C14
 2.38 with sigma of 0.04
 C5-C6 \\sim C6-C7 \\sim C7-C8
 with sigma of 0.02
 O1-C5 \\sim O1-C8
 with sigma of 0.02
 O1-C6 \\sim O1-C7
 with sigma of 0.04
 C6-C8 \\sim C5-C7
 with sigma of 0.04
 O3-C11 \\sim O3-C13
 with sigma of 0.04
 O3-C10 \\sim O3-C14
 with sigma of 0.02
 C11-C14 \\sim C10-C13
 with sigma of 0.04
 C10-C11 \\sim C11-C13 \\sim C13-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O3 \\sim C10 \\sim C11 \\sim C13 \\sim C14: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C20, O2, C3, C9, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C0AA, O4, C1, C2, C9AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C10, C11, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, O3, C10, C11, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, O1, C8, C7, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O5)=Sof(H5C)=Sof(H5D)=Sof(O3)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 1-FVAR(1)
 Sof(H00Y)=Sof(O1)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=FVAR(1)
 Sof(I3)=1-FVAR(2)
 Sof(I004)=FVAR(2)
6.a Free rotating group:
 C1(O4,C2,C9AA), O2(C3,C9,C12), O5(H5C,H5D)
6.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C1(H1A,H1B), C2(H2A,H2B), C9AA(H9AA,H9AB), C20(H20A,H20B),
 C3(H3A,H3B), C9(H9A,H9B), C12(H12A,H12B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,
 H7B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,
 H14B)
6.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C02A(H02A), C02B(H02B), C02C(H02C), C4(H4), C010(H010),
  C011(H011), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C019(H019), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Dy01 Dy 0.68476(2) 0.34220(2) 0.73845(2) 0.00998(5) Uani 1 1 d . . . . .
I002 I 0.61330(2) 0.35655(2) 0.58213(2) 0.01855(6) Uani 1 1 d . . . . .
I003 I 0.76312(2) 0.33350(2) 0.89362(2) 0.01934(6) Uani 1 1 d . . . . .
P005 P 0.64034(5) 0.48569(3) 0.78720(4) 0.01273(16) Uani 1 1 d . . . . .
P006 P 0.74237(4) 0.19267(3) 0.74729(4) 0.01235(15) Uani 1 1 d . . . . .
P007 P 0.49028(4) 0.30125(3) 0.73329(4) 0.01351(16) Uani 1 1 d . . . . .
P008 P 0.85716(5) 0.39248(4) 0.69597(4) 0.01663(17) Uani 1 1 d . . . . .
O00A O 0.79119(13) 0.36988(10) 0.71712(12) 0.0179(5) Uani 1 1 d . . . . .
O00B O 0.65519(13) 0.42920(9) 0.75927(12) 0.0162(5) Uani 1 1 d . . . . .
O00C O 0.57302(12) 0.31216(9) 0.74353(12) 0.0161(5) Uani 1 1 d . . . . .
O009 O 0.71896(12) 0.25303(9) 0.72870(11) 0.0140(4) Uani 1 1 d . . . . .
C00D C 0.47710(19) 0.28301(13) 0.81553(17) 0.0166(6) Uani 1 1 d . . . . .
C00E C 0.72423(19) 0.51551(13) 0.84565(17) 0.0165(6) Uani 1 1 d . . . . .
C00F C 0.8441(2) 0.46548(15) 0.67295(19) 0.0229(7) Uani 1 1 d . . . . .
C00G C 0.57157(18) 0.48000(14) 0.83368(16) 0.0163(6) Uani 1 1 d . . . . .
C00H C 0.69821(18) 0.16067(13) 0.80635(17) 0.0152(6) Uani 1 1 d . . . . .
C00I C 0.7303(2) 0.16873(15) 0.87812(18) 0.0204(7) Uani 1 1 d . . . . .
H00I H 0.775216 0.190302 0.894797 0.024 Uiso 1 1 calc R U . . .
C00J C 0.72750(19) 0.53376(14) 0.91260(17) 0.0193(7) Uani 1 1 d . . . . .
H00J H 0.684436 0.530427 0.928972 0.023 Uiso 1 1 calc R U . . .
C00K C 0.84235(19) 0.18853(14) 0.78843(17) 0.0176(7) Uani 1 1 d . . . . .
C00L C 0.5669(2) 0.42964(15) 0.86818(18) 0.0217(7) Uani 1 1 d . . . . .
H00L H 0.597966 0.398571 0.864824 0.026 Uiso 1 1 calc R U . . .
C00M C 0.43290(18) 0.36088(14) 0.69586(18) 0.0179(7) Uani 1 1 d . . . . .
C00N C 0.8396(2) 0.30021(15) 0.60971(18) 0.0236(7) Uani 1 1 d . . . . .
H00N H 0.810474 0.285188 0.637478 0.028 Uiso 1 1 calc R U . . .
C00O C 0.6805(2) 0.14896(18) 0.5429(2) 0.0294(8) Uani 1 1 d . . . . .
H00O H 0.663394 0.167638 0.499093 0.035 Uiso 1 1 calc R U . . .
C00P C 0.71929(19) 0.15162(14) 0.66892(17) 0.0163(6) Uani 1 1 d . . . . .
C00Q C 0.9335(2) 0.38847(18) 0.8351(2) 0.0288(8) Uani 1 1 d . . . . .
H00Q H 0.885150 0.393380 0.841808 0.035 Uiso 1 1 calc R U . . .
C00R C 0.5163(2) 0.42522(17) 0.90758(19) 0.0271(8) Uani 1 1 d . . . . .
H00R H 0.512891 0.391014 0.931149 0.033 Uiso 1 1 calc R U . . .
C00S C 0.8861(2) 0.23680(16) 0.79523(19) 0.0241(7) Uani 1 1 d . . . . .
H00S H 0.863313 0.271907 0.778457 0.029 Uiso 1 1 calc R U . . .
C00T C 0.6965(2) 0.14514(16) 0.92491(18) 0.0236(7) Uani 1 1 d . . . . .
H00T H 0.718059 0.150674 0.973721 0.028 Uiso 1 1 calc R U . . .
C00U C 0.60783(18) 0.53389(13) 0.71576(16) 0.0154(6) Uani 1 1 d . . . . .
C00V C 0.6947(2) 0.17976(15) 0.60484(17) 0.0203(7) Uani 1 1 d . . . . .
H00V H 0.687712 0.219446 0.603481 0.024 Uiso 1 1 calc R U . . .
C00W C 0.8702(2) 0.35419(15) 0.62291(18) 0.0215(7) Uani 1 1 d . . . . .
C00X C 0.9127(2) 0.37595(18) 0.5823(2) 0.0306(9) Uani 1 1 d . . . . .
H00X H 0.932575 0.413033 0.590593 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.4073(2) 0.28502(15) 0.8291(2) 0.0244(8) Uani 1 1 d . . . . .
H00Y H 0.363616 0.297246 0.793925 0.029 Uiso 0.704(6) 1 calc R U P . .
C00Z C 0.7879(2) 0.52031(17) 0.8220(2) 0.0274(8) Uani 1 1 d . . . . .
H00Z H 0.785852 0.508083 0.776316 0.033 Uiso 1 1 calc R U . . .
C01A C 0.6318(2) 0.11370(16) 0.90047(19) 0.0251(8) Uani 1 1 d . . . . .
H01A H 0.609232 0.097105 0.932696 0.030 Uiso 1 1 calc R U . . .
C01B C 0.4024(3) 0.26903(16) 0.8943(2) 0.0334(9) Uani 1 1 d . . . . .
H01B H 0.355198 0.270677 0.904034 0.040 Uiso 1 1 calc R U . . .
C01C C 0.5349(2) 0.24826(16) 0.9320(2) 0.0301(9) Uani 1 1 d . . . . .
H01C H 0.578167 0.235211 0.967122 0.036 Uiso 1 1 calc R U . . .
C01D C 0.6915(2) 0.09134(18) 0.5453(2) 0.0333(9) Uani 1 1 d . . . . .
H01D H 0.683295 0.070759 0.502993 0.040 Uiso 1 1 calc R U . . .
C01E C 0.3847(2) 0.22534(16) 0.6550(2) 0.0289(8) Uani 1 1 d . . . . .
H01E H 0.349619 0.242507 0.675152 0.035 Uiso 1 1 calc R U . A 2
C01F C 0.4247(2) 0.37270(17) 0.6260(2) 0.0283(8) Uani 1 1 d . . . . .
H01F H 0.444512 0.347404 0.598957 0.034 Uiso 1 1 calc R U . . .
C01G C 0.4028(2) 0.39770(15) 0.7355(2) 0.0265(8) Uani 1 1 d . . . . .
H01G H 0.408305 0.389862 0.783252 0.032 Uiso 1 1 calc R U . . .
C01H C 0.8957(2) 0.29014(18) 0.5163(2) 0.0319(9) Uani 1 1 d . . . . .
H01H H 0.904788 0.268095 0.479909 0.038 Uiso 1 1 calc R U . . .
C01I C 0.5448(2) 0.54826(16) 0.59354(19) 0.0267(8) Uani 1 1 d . . . . .
H01I H 0.518106 0.533705 0.548941 0.032 Uiso 1 1 calc R U . . .
C01J C 0.7937(2) 0.55683(17) 0.95540(19) 0.0277(8) Uani 1 1 d . . . . .
H01J H 0.795867 0.569653 1.000919 0.033 Uiso 1 1 calc R U . . .
C01K C 0.5258(2) 0.52562(16) 0.83874(19) 0.0230(7) Uani 1 1 d . . . . .
H01K H 0.528822 0.559899 0.815160 0.028 Uiso 1 1 calc R U . . .
C01L C 0.4662(3) 0.25063(16) 0.9453(2) 0.0343(10) Uani 1 1 d . . . . .
H01L H 0.462397 0.239588 0.989805 0.041 Uiso 1 1 calc R U . . .
C01M C 0.6320(2) 0.12916(15) 0.78191(18) 0.0219(7) Uani 1 1 d . . . . .
H01M H 0.609776 0.123696 0.733183 0.026 Uiso 1 1 calc R U . . .
C01N C 0.4870(2) 0.17433(16) 0.5961(2) 0.0294(8) Uani 1 1 d . . . . .
H01N H 0.521987 0.156653 0.576259 0.035 Uiso 1 1 calc R U . . .
C01O C 0.4127(3) 0.15667(15) 0.5774(2) 0.0318(9) Uani 1 1 d . . . . .
H01O H 0.396457 0.127280 0.544137 0.038 Uiso 1 1 calc R U . . .
C01P C 0.8760(2) 0.13751(16) 0.8142(2) 0.0251(8) Uani 1 1 d . . . . .
H01P H 0.846063 0.104477 0.810073 0.030 Uiso 1 1 calc R U . . .
C01Q C 0.7283(2) 0.09360(15) 0.6706(2) 0.0232(7) Uani 1 1 d . . . . .
H01Q H 0.744113 0.074548 0.714236 0.028 Uiso 1 1 calc R U . . .
C01R C 0.4758(2) 0.52055(17) 0.8786(2) 0.0283(8) Uani 1 1 d . . . . .
H01R H 0.444817 0.551568 0.882486 0.034 Uiso 1 1 calc R U . . .
C01S C 0.9639(2) 0.23350(18) 0.8269(2) 0.0327(9) Uani 1 1 d . . . . .
H01S H 0.994205 0.266346 0.830992 0.039 Uiso 1 1 calc R U . . .
C01T C 0.9261(2) 0.3436(2) 0.5295(2) 0.0355(10) Uani 1 1 d . . . . .
H01T H 0.956176 0.358132 0.502343 0.043 Uiso 1 1 calc R U . . .
C01V C 0.5595(2) 0.60519(16) 0.6016(2) 0.0288(8) Uani 1 1 d . . . . .
H01V H 0.543419 0.629573 0.562349 0.035 Uiso 1 1 calc R U . . .
C01W C 0.9967(2) 0.3834(2) 0.8917(2) 0.0409(11) Uani 1 1 d . . . . .
H01W H 0.991865 0.384887 0.937650 0.049 Uiso 1 1 calc R U . . .
C01X C 0.5975(3) 0.62701(16) 0.6663(2) 0.0323(9) Uani 1 1 d . . . . .
H01X H 0.606845 0.666367 0.671589 0.039 Uiso 1 1 calc R U . . .
C01Y C 0.5991(2) 0.10598(17) 0.82953(19) 0.0274(8) Uani 1 1 d . . . . .
H01Y H 0.553938 0.084694 0.813374 0.033 Uiso 1 1 calc R U . . .
C01Z C 0.9532(2) 0.13476(18) 0.8458(2) 0.0324(9) Uani 1 1 d . . . . .
H01Z H 0.976022 0.099766 0.863108 0.039 Uiso 1 1 calc R U . . .
C02A C 0.9970(2) 0.18242(19) 0.8523(2) 0.0339(9) Uani 1 1 d . . . . .
H02A H 1.049808 0.180329 0.874164 0.041 Uiso 1 1 calc R U . . .
C02B C 0.8163(3) 0.57870(19) 0.6431(3) 0.0496(13) Uani 1 1 d . . . . .
H02B H 0.806618 0.617542 0.632871 0.060 Uiso 1 1 calc R U . . .
C02C C 0.8863(3) 0.56184(18) 0.6847(3) 0.0408(11) Uani 1 1 d . . . . .
H02C H 0.924742 0.589008 0.702787 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3619(2) 0.18179(17) 0.6071(2) 0.0343(10) Uani 1 1 d . . . . .
H4 H 0.311062 0.169102 0.594557 0.041 Uiso 1 1 calc R U . . .
C010 C 0.5413(2) 0.26480(15) 0.86771(18) 0.0232(7) Uani 1 1 d . . . . .
H010 H 0.588975 0.263835 0.858916 0.028 Uiso 1 1 calc R U . . .
C011 C 0.6221(2) 0.59149(15) 0.72346(19) 0.0250(8) Uani 1 1 d . . . . .
H011 H 0.648631 0.606452 0.767870 0.030 Uiso 1 1 calc R U . . .
C012 C 0.94116(19) 0.38629(15) 0.76773(19) 0.0212(7) Uani 1 1 d . . . . .
C013 C 0.5688(2) 0.51196(14) 0.65033(18) 0.0205(7) Uani 1 1 d . . . . .
H013 H 0.558795 0.472706 0.644707 0.025 Uiso 1 1 calc R U . . .
C014 C 0.4710(2) 0.47046(18) 0.91250(19) 0.0273(8) Uani 1 1 d . . . . .
H014 H 0.436427 0.467132 0.939262 0.033 Uiso 1 1 calc R U . . .
C015 C 0.7736(2) 0.48278(17) 0.6306(2) 0.0313(9) Uani 1 1 d . . . . .
H015 H 0.735057 0.455834 0.611861 0.038 Uiso 1 1 calc R U . . .
C016 C 0.7143(2) 0.06316(16) 0.6088(2) 0.0287(8) Uani 1 1 d . . . . .
H016 H 0.720301 0.023379 0.609981 0.034 Uiso 1 1 calc R U . . .
C017 C 0.8520(2) 0.26863(17) 0.5559(2) 0.0301(8) Uani 1 1 d . . . . .
H017 H 0.830421 0.232125 0.546101 0.036 Uiso 1 1 calc R U . . .
C018 C 0.45968(19) 0.24371(14) 0.67330(17) 0.0172(7) Uani 1 1 d . . . B 2
C019 C 0.5107(2) 0.21801(15) 0.64390(18) 0.0227(7) Uani 1 1 d . . . . .
H019 H 0.561687 0.230269 0.656486 0.027 Uiso 1 1 calc R U . B 2
C020 C 1.0751(2) 0.3739(2) 0.8166(2) 0.0408(11) Uani 1 1 d . . . . .
H020 H 1.123705 0.369157 0.810570 0.049 Uiso 1 1 calc R U . . .
C021 C 0.8537(2) 0.5428(2) 0.8652(2) 0.0368(10) Uani 1 1 d . . . . .
H021 H 0.897096 0.545786 0.849317 0.044 Uiso 1 1 calc R U . . .
C022 C 0.3647(2) 0.44592(18) 0.7042(2) 0.0384(10) Uani 1 1 d . . . . .
H022 H 0.343521 0.470863 0.730517 0.046 Uiso 1 1 calc R U . . .
C023 C 0.8565(2) 0.56118(19) 0.9319(2) 0.0340(9) Uani 1 1 d . . . . .
H023 H 0.901919 0.576765 0.961438 0.041 Uiso 1 1 calc R U . . .
C024 C 1.0123(2) 0.37852(18) 0.7588(2) 0.0332(9) Uani 1 1 d . . . . .
H024 H 1.017745 0.376362 0.713093 0.040 Uiso 1 1 calc R U . . .
C025 C 0.9005(2) 0.50514(16) 0.7001(2) 0.0300(9) Uani 1 1 d . . . . .
H025 H 0.948529 0.493430 0.729094 0.036 Uiso 1 1 calc R U . . .
C026 C 1.0671(2) 0.3763(2) 0.8825(2) 0.0440(12) Uani 1 1 d . . . . .
H026 H 1.110287 0.372986 0.922046 0.053 Uiso 1 1 calc R U . . .
C027 C 0.3878(2) 0.42121(19) 0.5955(2) 0.0388(10) Uani 1 1 d . . . . .
H027 H 0.383134 0.429532 0.548005 0.047 Uiso 1 1 calc R U . . .
C028 C 0.7602(3) 0.53940(19) 0.6163(3) 0.0434(11) Uani 1 1 d . . . . .
H028 H 0.712162 0.551426 0.587804 0.052 Uiso 1 1 calc R U . . .
C029 C 0.3578(2) 0.45749(18) 0.6346(3) 0.0421(11) Uani 1 1 d . . . . .
H029 H 0.332247 0.490612 0.613648 0.051 Uiso 1 1 calc R U . . .
C0AA C 0.9385(3) 0.3806(2) 1.0755(3) 0.0493(11) Uani 1 1 d . . . C -1
H0AA H 0.991924 0.372121 1.079488 0.059 Uiso 1 1 calc R U . C -1
H0AB H 0.905734 0.354844 1.040823 0.059 Uiso 1 1 calc R U . C -1
C1 C 0.9236(3) 0.37498(14) 1.1460(2) 0.0537(12) Uani 1 1 d G . . C -1
H1A H 0.869196 0.369662 1.140627 0.064 Uiso 1 1 calc R U . C -1
H1B H 0.952341 0.343204 1.173316 0.064 Uiso 1 1 calc R U . C -1
O4 O 0.9502(3) 0.42845(18) 1.17828(19) 0.1029(17) Uani 1 1 d G . . C -1
C2 C 0.9210(3) 0.47354(13) 1.1217(3) 0.0969(19) Uani 1 1 d G . . C -1
H2A H 0.955345 0.506383 1.129008 0.116 Uiso 1 1 calc R U . C -1
H2B H 0.869713 0.486453 1.120233 0.116 Uiso 1 1 calc R U . C -1
C9AA C 0.9204(4) 0.4409(2) 1.0551(2) 0.0762(16) Uani 1 1 d G . . C -1
H9AA H 0.870148 0.443616 1.020182 0.091 Uiso 1 1 calc R U . C -1
H9AB H 0.958469 0.456670 1.034423 0.091 Uiso 1 1 calc R U . C -1
C20 C 1.1252(4) 0.1969(4) 0.7066(7) 0.127(4) Uani 1 1 d . . . D -1
H20A H 1.093975 0.176370 0.665143 0.152 Uiso 1 1 calc R U . D -1
H20B H 1.114591 0.180596 0.748352 0.152 Uiso 1 1 calc R U . D -1
O2 O 1.2336(2) 0.2438(2) 0.7055(3) 0.1063(19) Uani 1 1 d G . . D -1
C3 C 1.2053(3) 0.1881(2) 0.7123(5) 0.118(3) Uani 1 1 d G . . D -1
H3A H 1.232397 0.171260 0.757999 0.141 Uiso 1 1 calc R U . D -1
H3B H 1.210984 0.163004 0.674569 0.141 Uiso 1 1 calc R U . D -1
C9 C 1.1041(3) 0.2526(3) 0.7011(6) 0.130(4) Uani 1 1 d G . . D -1
H9A H 1.081781 0.263182 0.738593 0.156 Uiso 1 1 calc R U . D -1
H9B H 1.066885 0.260162 0.655237 0.156 Uiso 1 1 calc R U . D -1
C12 C 1.1776(3) 0.28515(19) 0.7083(5) 0.160(5) Uani 1 1 d G . . D -1
H12A H 1.170671 0.312710 0.669841 0.192 Uiso 1 1 calc R U . D -1
H12B H 1.193144 0.305693 0.753356 0.192 Uiso 1 1 calc R U . D -1
O5 O 0.8506(8) -0.0027(5) 0.7468(6) 0.049(3) Uani 0.296(6) 1 d G . P E 2
H5C H 0.874285 0.006662 0.716753 0.073 Uiso 0.296(6) 1 d G U P E 2
H5D H 0.820770 -0.030019 0.726690 0.073 Uiso 0.296(6) 1 d G U P E 2
I3 I 0.2769(9) 0.4010(5) 0.8747(16) 0.050(2) Uani 0.17(2) 1 d . . P F 4
I004 I 0.71673(10) -0.10084(6) 0.61313(12) 0.0236(4) Uani 0.83(2) 1 d . . P F 3
O1 O 0.8421(5) 0.0180(3) 0.9181(4) 0.100(3) Uani 0.704(6) 1 d D U P E 1
C5 C 0.8846(12) -0.0330(6) 0.9423(7) 0.162(7) Uani 0.704(6) 1 d D U P E 1
H5A H 0.867685 -0.051297 0.979582 0.194 Uiso 0.704(6) 1 calc R U P E 1
H5B H 0.939287 -0.024823 0.960434 0.194 Uiso 0.704(6) 1 calc R U P E 1
C6 C 0.8679(11) -0.0698(5) 0.8779(6) 0.137(5) Uani 0.704(6) 1 d D U P E 1
H6A H 0.913538 -0.090879 0.876366 0.164 Uiso 0.704(6) 1 calc R U P E 1
H6B H 0.827237 -0.096999 0.877174 0.164 Uiso 0.704(6) 1 calc R U P E 1
C7 C 0.8437(6) -0.0299(4) 0.8176(5) 0.082(3) Uani 0.704(6) 1 d D U P E 1
H7A H 0.887710 -0.016005 0.803769 0.098 Uiso 0.704(6) 1 calc R U P E 1
H7B H 0.807886 -0.048222 0.776774 0.098 Uiso 0.704(6) 1 calc R U P E 1
C8 C 0.8070(4) 0.0165(2) 0.8441(4) 0.0421(14) Uani 0.704(6) 1 d D U P E 1
H8A H 0.814484 0.052730 0.822461 0.051 Uiso 0.704(6) 1 calc R U P E 1
H8B H 0.752102 0.009498 0.833661 0.051 Uiso 0.704(6) 1 calc R U P E 1
O3 O 0.8365(10) -0.0169(12) 0.9725(10) 0.130(8) Uani 0.296(6) 1 d D U P E 2
C10 C 0.9089(12) -0.0376(13) 1.0160(10) 0.094(7) Uani 0.296(6) 1 d D U P E 2
H10A H 0.900950 -0.068126 1.046903 0.112 Uiso 0.296(6) 1 calc R U P E 2
H10B H 0.937032 -0.006758 1.045683 0.112 Uiso 0.296(6) 1 calc R U P E 2
C11 C 0.9522(12) -0.0592(12) 0.9700(9) 0.094(7) Uani 0.296(6) 1 d D U P E 2
H11A H 0.952042 -0.100882 0.969803 0.113 Uiso 0.296(6) 1 calc R U P E 2
H11B H 1.005167 -0.046014 0.986641 0.113 Uiso 0.296(6) 1 calc R U P E 2
C13 C 0.9148(12) -0.0370(15) 0.8980(10) 0.102(7) Uani 0.296(6) 1 d D U P E 2
H13A H 0.918550 -0.063963 0.861413 0.122 Uiso 0.296(6) 1 calc R U P E 2
H13B H 0.936136 -0.000201 0.889981 0.122 Uiso 0.296(6) 1 calc R U P E 2
C14 C 0.8349(12) -0.031(2) 0.9009(12) 0.132(9) Uani 0.296(6) 1 d D U P E 2
H14A H 0.808590 -0.001194 0.868442 0.158 Uiso 0.296(6) 1 calc R U P E 2
H14B H 0.807291 -0.067008 0.886626 0.158 Uiso 0.296(6) 1 calc R U P E 2


_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
Dy01 I002 3.0386(3) . ?
Dy01 I003 3.0261(3) . ?
Dy01 O00A 2.234(2) . ?
Dy01 O00B 2.207(2) . ?
Dy01 O00C 2.220(2) . ?
Dy01 O009 2.234(2) . ?
P005 O00B 1.508(2) . ?
P005 C00E 1.795(3) . ?
P005 C00G 1.788(3) . ?
P005 C00U 1.792(3) . ?
P006 O009 1.511(2) . ?
P006 C00H 1.791(3) . ?
P006 C00K 1.797(3) . ?
P006 C00P 1.789(3) . ?
P007 O00C 1.508(2) . ?
P007 C00D 1.786(3) . ?
P007 C00M 1.797(3) . ?
P007 C018 1.797(3) . ?
P008 O00A 1.504(2) . ?
P008 C00F 1.791(4) . ?
P008 C00W 1.796(4) . ?
P008 C012 1.789(4) . ?
C00D C00Y 1.397(5) . ?
C00D C010 1.402(5) . ?
C00E C00J 1.392(5) . ?
C00E C00Z 1.397(5) . ?
C00F C015 1.396(6) . ?
C00F C025 1.394(5) . ?
C00G C00L 1.395(5) . ?
C00G C01K 1.397(5) . ?
C00H C00I 1.398(5) . ?
C00H C01M 1.397(5) . ?
C00I H00I 0.9500 . ?
C00I C00T 1.387(5) . ?
C00J H00J 0.9500 . ?
C00J C01J 1.388(5) . ?
C00K C00S 1.387(5) . ?
C00K C01P 1.390(5) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.393(5) . ?
C00M C01F 1.390(5) . ?
C00M C01G 1.400(5) . ?
C00N H00N 0.9500 . ?
C00N C00W 1.394(5) . ?
C00N C017 1.385(5) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.396(5) . ?
C00O C01D 1.381(6) . ?
C00P C00V 1.399(5) . ?
C00P C01Q 1.386(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C01W 1.377(6) . ?
C00Q C012 1.398(5) . ?
C00R H00R 0.9500 . ?
C00R C014 1.384(6) . ?
C00S H00S 0.9500 . ?
C00S C01S 1.397(5) . ?
C00T H00T 0.9500 . ?
C00T C01A 1.376(5) . ?
C00U C011 1.392(5) . ?
C00U C013 1.398(5) . ?
C00V H00V 0.9500 . ?
C00W C00X 1.385(5) . ?
C00X H00X 0.9500 . ?
C00X C01T 1.386(6) . ?
C00Y H00Y 0.9500 . ?
C00Y C01B 1.387(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C021 1.379(5) . ?
C01A H01A 0.9500 . ?
C01A C01Y 1.383(5) . ?
C01B H01B 0.9500 . ?
C01B C01L 1.388(6) . ?
C01C H01C 0.9500 . ?
C01C C01L 1.376(6) . ?
C01C C010 1.382(5) . ?
C01D H01D 0.9500 . ?
C01D C016 1.388(6) . ?
C01E H01E 0.9500 . ?
C01E C4 1.389(6) . ?
C01E C018 1.400(5) . ?
C01F H01F 0.9500 . ?
C01F C027 1.386(5) . ?
C01G H01G 0.9500 . ?
C01G C022 1.393(5) . ?
C01H H01H 0.9500 . ?
C01H C01T 1.381(6) . ?
C01H C017 1.386(6) . ?
C01I H01I 0.9500 . ?
C01I C01V 1.378(6) . ?
C01I C013 1.391(5) . ?
C01J H01J 0.9500 . ?
C01J C023 1.380(6) . ?
C01K H01K 0.9500 . ?
C01K C01R 1.393(5) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01Y 1.386(5) . ?
C01N H01N 0.9500 . ?
C01N C01O 1.382(6) . ?
C01N C019 1.392(5) . ?
C01O H01O 0.9500 . ?
C01O C4 1.386(6) . ?
C01P H01P 0.9500 . ?
C01P C01Z 1.386(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C016 1.390(5) . ?
C01R H01R 0.9500 . ?
C01R C014 1.384(6) . ?
C01S H01S 0.9500 . ?
C01S C02A 1.386(6) . ?
C01T H01T 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C01X 1.381(6) . ?
C01W H01W 0.9500 . ?
C01W C026 1.380(6) . ?
C01X H01X 0.9500 . ?
C01X C011 1.387(5) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C02A 1.375(6) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02C 1.380(7) . ?
C02B C028 1.383(7) . ?
C02C H02C 0.9500 . ?
C02C C025 1.388(6) . ?
C4 H4 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 C024 1.393(5) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C028 1.381(6) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 C019 1.391(5) . ?
C019 H019 0.9500 . ?
C020 H020 0.9500 . ?
C020 C024 1.385(6) . ?
C020 C026 1.370(7) . ?
C021 H021 0.9500 . ?
C021 C023 1.390(6) . ?
C022 H022 0.9500 . ?
C022 C029 1.388(7) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C029 1.384(7) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C1 1.520(6) . ?
C0AA C9AA 1.497(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 O4 1.4434 . ?
O4 C2 1.5368 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C9AA 1.5386 . ?
C9AA H9AA 0.9900 . ?
C9AA H9AB 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C3 1.471(8) . ?
C20 C9 1.372(10) . ?
O2 C3 1.4431 . ?
O2 C12 1.4421 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C12 1.5345 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O5 H5C 0.8707 . ?
O5 H5D 0.8699 . ?
O1 C5 1.448(11) . ?
O1 C8 1.433(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.513(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.496(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.473(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O3 C10 1.454(14) . ?
O3 C14 1.465(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.478(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C13 1.501(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.505(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 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
I003 Dy01 I002 176.393(8) . . ?
O00A Dy01 I002 85.08(6) . . ?
O00A Dy01 I003 91.73(6) . . ?
O00B Dy01 I002 91.83(6) . . ?
O00B Dy01 I003 86.63(6) . . ?
O00B Dy01 O00A 92.43(8) . . ?
O00B Dy01 O00C 90.32(8) . . ?
O00B Dy01 O009 174.39(8) . . ?
O00C Dy01 I002 87.20(6) . . ?
O00C Dy01 I003 96.07(6) . . ?
O00C Dy01 O00A 171.87(8) . . ?
O00C Dy01 O009 89.53(8) . . ?
O009 Dy01 I002 93.77(6) . . ?
O009 Dy01 I003 87.80(6) . . ?
O009 Dy01 O00A 88.47(8) . . ?
O00B P005 C00E 112.01(14) . . ?
O00B P005 C00G 111.12(14) . . ?
O00B P005 C00U 109.08(14) . . ?
C00G P005 C00E 107.68(15) . . ?
C00G P005 C00U 109.77(15) . . ?
C00U P005 C00E 107.07(15) . . ?
O009 P006 C00H 114.25(14) . . ?
O009 P006 C00K 110.37(15) . . ?
O009 P006 C00P 108.81(14) . . ?
C00H P006 C00K 106.44(15) . . ?
C00P P006 C00H 108.00(15) . . ?
C00P P006 C00K 108.82(15) . . ?
O00C P007 C00D 108.86(14) . . ?
O00C P007 C00M 112.06(14) . . ?
O00C P007 C018 109.33(14) . . ?
C00D P007 C00M 110.58(16) . . ?
C00D P007 C018 109.27(15) . . ?
C00M P007 C018 106.68(16) . . ?
O00A P008 C00F 110.96(15) . . ?
O00A P008 C00W 111.22(15) . . ?
O00A P008 C012 109.44(15) . . ?
C00F P008 C00W 108.68(17) . . ?
C012 P008 C00F 107.83(17) . . ?
C012 P008 C00W 108.62(17) . . ?
P008 O00A Dy01 173.40(15) . . ?
P005 O00B Dy01 169.65(14) . . ?
P007 O00C Dy01 166.72(15) . . ?
P006 O009 Dy01 160.86(14) . . ?
C00Y C00D P007 123.6(3) . . ?
C00Y C00D C010 119.8(3) . . ?
C010 C00D P007 116.5(3) . . ?
C00J C00E P005 122.4(3) . . ?
C00J C00E C00Z 119.7(3) . . ?
C00Z C00E P005 117.9(3) . . ?
C015 C00F P008 118.2(3) . . ?
C025 C00F P008 121.6(3) . . ?
C025 C00F C015 120.1(4) . . ?
C00L C00G P005 118.6(3) . . ?
C00L C00G C01K 120.1(3) . . ?
C01K C00G P005 121.2(3) . . ?
C00I C00H P006 118.7(3) . . ?
C01M C00H P006 121.3(3) . . ?
C01M C00H C00I 120.0(3) . . ?
C00H C00I H00I 120.1 . . ?
C00T C00I C00H 119.8(3) . . ?
C00T C00I H00I 120.1 . . ?
C00E C00J H00J 120.0 . . ?
C01J C00J C00E 119.9(3) . . ?
C01J C00J H00J 120.0 . . ?
C00S C00K P006 119.7(3) . . ?
C00S C00K C01P 119.8(3) . . ?
C01P C00K P006 120.6(3) . . ?
C00G C00L H00L 120.2 . . ?
C00R C00L C00G 119.6(3) . . ?
C00R C00L H00L 120.2 . . ?
C01F C00M P007 117.1(3) . . ?
C01F C00M C01G 119.9(3) . . ?
C01G C00M P007 122.7(3) . . ?
C00W C00N H00N 120.2 . . ?
C017 C00N H00N 120.2 . . ?
C017 C00N C00W 119.6(4) . . ?
C00V C00O H00O 120.0 . . ?
C01D C00O H00O 120.0 . . ?
C01D C00O C00V 120.0(4) . . ?
C00V C00P P006 118.3(3) . . ?
C01Q C00P P006 121.5(3) . . ?
C01Q C00P C00V 120.1(3) . . ?
C01W C00Q H00Q 120.4 . . ?
C01W C00Q C012 119.2(4) . . ?
C012 C00Q H00Q 120.4 . . ?
C00L C00R H00R 119.9 . . ?
C014 C00R C00L 120.3(4) . . ?
C014 C00R H00R 119.9 . . ?
C00K C00S H00S 120.2 . . ?
C00K C00S C01S 119.6(4) . . ?
C01S C00S H00S 120.2 . . ?
C00I C00T H00T 120.1 . . ?
C01A C00T C00I 119.8(3) . . ?
C01A C00T H00T 120.1 . . ?
C011 C00U P005 122.0(3) . . ?
C011 C00U C013 119.9(3) . . ?
C013 C00U P005 118.1(2) . . ?
C00O C00V C00P 119.4(3) . . ?
C00O C00V H00V 120.3 . . ?
C00P C00V H00V 120.3 . . ?
C00N C00W P008 118.4(3) . . ?
C00X C00W P008 121.6(3) . . ?
C00X C00W C00N 120.0(3) . . ?
C00W C00X H00X 120.0 . . ?
C00W C00X C01T 119.9(4) . . ?
C01T C00X H00X 120.0 . . ?
C00D C00Y H00Y 120.3 . . ?
C01B C00Y C00D 119.5(4) . . ?
C01B C00Y H00Y 120.3 . . ?
C00E C00Z H00Z 120.0 . . ?
C021 C00Z C00E 119.9(3) . . ?
C021 C00Z H00Z 120.0 . . ?
C00T C01A H01A 119.6 . . ?
C00T C01A C01Y 120.8(3) . . ?
C01Y C01A H01A 119.6 . . ?
C00Y C01B H01B 119.9 . . ?
C00Y C01B C01L 120.1(4) . . ?
C01L C01B H01B 119.9 . . ?
C01L C01C H01C 119.9 . . ?
C01L C01C C010 120.2(4) . . ?
C010 C01C H01C 119.9 . . ?
C00O C01D H01D 119.6 . . ?
C00O C01D C016 120.7(3) . . ?
C016 C01D H01D 119.6 . . ?
C4 C01E H01E 120.3 . . ?
C4 C01E C018 119.4(4) . . ?
C018 C01E H01E 120.3 . . ?
C00M C01F H01F 119.9 . . ?
C027 C01F C00M 120.3(4) . . ?
C027 C01F H01F 119.9 . . ?
C00M C01G H01G 120.3 . . ?
C022 C01G C00M 119.5(4) . . ?
C022 C01G H01G 120.3 . . ?
C01T C01H H01H 119.9 . . ?
C01T C01H C017 120.1(4) . . ?
C017 C01H H01H 119.9 . . ?
C01V C01I H01I 119.8 . . ?
C01V C01I C013 120.4(3) . . ?
C013 C01I H01I 119.8 . . ?
C00J C01J H01J 120.0 . . ?
C023 C01J C00J 120.1(3) . . ?
C023 C01J H01J 120.0 . . ?
C00G C01K H01K 120.2 . . ?
C01R C01K C00G 119.6(3) . . ?
C01R C01K H01K 120.2 . . ?
C01B C01L H01L 119.7 . . ?
C01C C01L C01B 120.6(4) . . ?
C01C C01L H01L 119.7 . . ?
C00H C01M H01M 120.4 . . ?
C01Y C01M C00H 119.3(3) . . ?
C01Y C01M H01M 120.4 . . ?
C01O C01N H01N 120.0 . . ?
C01O C01N C019 120.0(4) . . ?
C019 C01N H01N 120.0 . . ?
C01N C01O H01O 120.0 . . ?
C01N C01O C4 120.1(4) . . ?
C4 C01O H01O 120.0 . . ?
C00K C01P H01P 119.9 . . ?
C01Z C01P C00K 120.1(4) . . ?
C01Z C01P H01P 119.9 . . ?
C00P C01Q H01Q 119.9 . . ?
C00P C01Q C016 120.3(4) . . ?
C016 C01Q H01Q 119.9 . . ?
C01K C01R H01R 119.9 . . ?
C014 C01R C01K 120.2(4) . . ?
C014 C01R H01R 119.9 . . ?
C00S C01S H01S 119.9 . . ?
C02A C01S C00S 120.1(4) . . ?
C02A C01S H01S 119.9 . . ?
C00X C01T H01T 119.9 . . ?
C01H C01T C00X 120.1(4) . . ?
C01H C01T H01T 119.9 . . ?
C01I C01V H01V 119.8 . . ?
C01I C01V C01X 120.4(3) . . ?
C01X C01V H01V 119.8 . . ?
C00Q C01W H01W 119.6 . . ?
C00Q C01W C026 120.8(4) . . ?
C026 C01W H01W 119.6 . . ?
C01V C01X H01X 120.0 . . ?
C01V C01X C011 120.0(4) . . ?
C011 C01X H01X 120.0 . . ?
C01A C01Y C01M 120.3(3) . . ?
C01A C01Y H01Y 119.8 . . ?
C01M C01Y H01Y 119.8 . . ?
C01P C01Z H01Z 119.8 . . ?
C02A C01Z C01P 120.3(4) . . ?
C02A C01Z H01Z 119.8 . . ?
C01S C02A H02A 120.0 . . ?
C01Z C02A C01S 120.0(4) . . ?
C01Z C02A H02A 120.0 . . ?
C02C C02B H02B 119.8 . . ?
C02C C02B C028 120.4(4) . . ?
C028 C02B H02B 119.8 . . ?
C02B C02C H02C 120.0 . . ?
C02B C02C C025 119.9(4) . . ?
C025 C02C H02C 120.0 . . ?
C01E C4 H4 119.7 . . ?
C01O C4 C01E 120.6(4) . . ?
C01O C4 H4 119.7 . . ?
C00D C010 H010 120.1 . . ?
C01C C010 C00D 119.8(4) . . ?
C01C C010 H010 120.1 . . ?
C00U C011 H011 120.0 . . ?
C01X C011 C00U 120.0(3) . . ?
C01X C011 H011 120.0 . . ?
C00Q C012 P008 117.5(3) . . ?
C024 C012 P008 122.8(3) . . ?
C024 C012 C00Q 119.7(3) . . ?
C00U C013 H013 120.4 . . ?
C01I C013 C00U 119.3(3) . . ?
C01I C013 H013 120.4 . . ?
C00R C014 C01R 120.3(3) . . ?
C00R C014 H014 119.9 . . ?
C01R C014 H014 119.9 . . ?
C00F C015 H015 120.3 . . ?
C028 C015 C00F 119.4(4) . . ?
C028 C015 H015 120.3 . . ?
C01D C016 C01Q 119.5(4) . . ?
C01D C016 H016 120.3 . . ?
C01Q C016 H016 120.3 . . ?
C00N C017 C01H 120.2(4) . . ?
C00N C017 H017 119.9 . . ?
C01H C017 H017 119.9 . . ?
C01E C018 P007 120.5(3) . . ?
C019 C018 P007 119.7(3) . . ?
C019 C018 C01E 119.9(3) . . ?
C01N C019 H019 120.0 . . ?
C018 C019 C01N 120.1(3) . . ?
C018 C019 H019 120.0 . . ?
C024 C020 H020 120.0 . . ?
C026 C020 H020 120.0 . . ?
C026 C020 C024 120.1(4) . . ?
C00Z C021 H021 119.9 . . ?
C00Z C021 C023 120.1(4) . . ?
C023 C021 H021 119.9 . . ?
C01G C022 H022 120.0 . . ?
C029 C022 C01G 119.9(4) . . ?
C029 C022 H022 120.0 . . ?
C01J C023 C021 120.2(4) . . ?
C01J C023 H023 119.9 . . ?
C021 C023 H023 119.9 . . ?
C012 C024 H024 120.0 . . ?
C020 C024 C012 119.9(4) . . ?
C020 C024 H024 120.0 . . ?
C00F C025 H025 120.1 . . ?
C02C C025 C00F 119.7(4) . . ?
C02C C025 H025 120.1 . . ?
C01W C026 H026 119.8 . . ?
C020 C026 C01W 120.3(4) . . ?
C020 C026 H026 119.8 . . ?
C01F C027 H027 120.1 . . ?
C029 C027 C01F 119.7(4) . . ?
C029 C027 H027 120.1 . . ?
C02B C028 H028 119.8 . . ?
C015 C028 C02B 120.4(5) . . ?
C015 C028 H028 119.8 . . ?
C022 C029 H029 119.7 . . ?
C027 C029 C022 120.6(4) . . ?
C027 C029 H029 119.7 . . ?
H0AA C0AA H0AB 108.9 . . ?
C1 C0AA H0AA 110.9 . . ?
C1 C0AA H0AB 110.9 . . ?
C9AA C0AA H0AA 110.9 . . ?
C9AA C0AA H0AB 110.9 . . ?
C9AA C0AA C1 104.5(4) . . ?
C0AA C1 H1A 111.4 . . ?
C0AA C1 H1B 111.4 . . ?
H1A C1 H1B 109.3 . . ?
O4 C1 C0AA 101.9(3) . . ?
O4 C1 H1A 111.4 . . ?
O4 C1 H1B 111.4 . . ?
C1 O4 C2 106.4 . . ?
O4 C2 H2A 111.5 . . ?
O4 C2 H2B 111.5 . . ?
O4 C2 C9AA 101.5 . . ?
H2A C2 H2B 109.3 . . ?
C9AA C2 H2A 111.5 . . ?
C9AA C2 H2B 111.5 . . ?
C0AA C9AA C2 107.5(2) . . ?
C0AA C9AA H9AA 110.2 . . ?
C0AA C9AA H9AB 110.2 . . ?
C2 C9AA H9AA 110.2 . . ?
C2 C9AA H9AB 110.2 . . ?
H9AA C9AA H9AB 108.5 . . ?
H20A C20 H20B 107.7 . . ?
C3 C20 H20A 108.9 . . ?
C3 C20 H20B 108.9 . . ?
C9 C20 H20A 108.9 . . ?
C9 C20 H20B 108.9 . . ?
C9 C20 C3 113.5(6) . . ?
C12 O2 C3 109.5 . . ?
C20 C3 H3A 110.9 . . ?
C20 C3 H3B 110.9 . . ?
O2 C3 C20 104.4(4) . . ?
O2 C3 H3A 110.9 . . ?
O2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
C20 C9 H9A 110.8 . . ?
C20 C9 H9B 110.8 . . ?
C20 C9 C12 104.7(3) . . ?
H9A C9 H9B 108.9 . . ?
C12 C9 H9A 110.8 . . ?
C12 C9 H9B 110.8 . . ?
O2 C12 C9 106.4 . . ?
O2 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
C9 C12 H12A 110.5 . . ?
C9 C12 H12B 110.5 . . ?
H12A C12 H12B 108.6 . . ?
H5C O5 H5D 104.5 . . ?
C8 O1 C5 111.3(8) . . ?
O1 C5 H5A 111.0 . . ?
O1 C5 H5B 111.0 . . ?
O1 C5 C6 104.0(8) . . ?
H5A C5 H5B 109.0 . . ?
C6 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
C5 C6 H6A 110.7 . . ?
C5 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C7 C6 C5 105.1(9) . . ?
C7 C6 H6A 110.7 . . ?
C7 C6 H6B 110.7 . . ?
C6 C7 H7A 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 109.0 . . ?
C8 C7 C6 104.1(7) . . ?
C8 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
O1 C8 C7 105.8(6) . . ?
O1 C8 H8A 110.6 . . ?
O1 C8 H8B 110.6 . . ?
C7 C8 H8A 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C10 O3 C14 105.1(16) . . ?
O3 C10 H10A 110.0 . . ?
O3 C10 H10B 110.0 . . ?
O3 C10 C11 108.5(14) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
C10 C11 C13 107.1(12) . . ?
H11A C11 H11B 108.6 . . ?
C13 C11 H11A 110.3 . . ?
C13 C11 H11B 110.3 . . ?
C11 C13 H13A 111.7 . . ?
C11 C13 H13B 111.7 . . ?
C11 C13 C14 100.3(13) . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13A 111.7 . . ?
C14 C13 H13B 111.7 . . ?
O3 C14 C13 108.6(16) . . ?
O3 C14 H14A 110.0 . . ?
O3 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?

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
P005 C00E C00J C01J -179.6(3) . . . . ?
P005 C00E C00Z C021 -179.8(3) . . . . ?
P005 C00G C00L C00R 176.8(3) . . . . ?
P005 C00G C01K C01R -176.5(3) . . . . ?
P005 C00U C011 C01X 178.3(3) . . . . ?
P005 C00U C013 C01I -178.2(3) . . . . ?
P006 C00H C00I C00T 179.0(3) . . . . ?
P006 C00H C01M C01Y -178.9(3) . . . . ?
P006 C00K C00S C01S -179.7(3) . . . . ?
P006 C00K C01P C01Z 180.0(3) . . . . ?
P006 C00P C00V C00O 176.3(3) . . . . ?
P006 C00P C01Q C016 -176.1(3) . . . . ?
P007 C00D C00Y C01B 178.8(3) . . . . ?
P007 C00D C010 C01C -177.9(3) . . . . ?
P007 C00M C01F C027 -173.4(3) . . . . ?
P007 C00M C01G C022 174.1(3) . . . . ?
P007 C018 C019 C01N -178.4(3) . . . . ?
P008 C00F C015 C028 175.3(3) . . . . ?
P008 C00F C025 C02C -175.6(3) . . . . ?
P008 C00W C00X C01T 175.3(3) . . . . ?
P008 C012 C024 C020 -179.9(3) . . . . ?
O00A P008 C00F C015 -44.4(3) . . . . ?
O00A P008 C00F C025 131.0(3) . . . . ?
O00A P008 C00W C00N -21.2(3) . . . . ?
O00A P008 C00W C00X 162.0(3) . . . . ?
O00A P008 C012 C00Q -29.0(3) . . . . ?
O00A P008 C012 C024 149.9(3) . . . . ?
O00B P005 C00E C00J -127.0(3) . . . . ?
O00B P005 C00E C00Z 53.2(3) . . . . ?
O00B P005 C00G C00L 30.5(3) . . . . ?
O00B P005 C00G C01K -152.8(3) . . . . ?
O00B P005 C00U C011 -149.6(3) . . . . ?
O00B P005 C00U C013 28.7(3) . . . . ?
O00C P007 C00D C00Y 162.1(3) . . . . ?
O00C P007 C00D C010 -19.2(3) . . . . ?
O00C P007 C00M C01F 71.6(3) . . . . ?
O00C P007 C00M C01G -102.6(3) . . . . ?
O00C P007 C018 C01E -179.9(3) . . . . ?
O00C P007 C018 C019 -1.1(3) . . . . ?
O009 P006 C00H C00I -85.1(3) . . . . ?
O009 P006 C00H C01M 93.5(3) . . . . ?
O009 P006 C00K C00S -3.4(3) . . . . ?
O009 P006 C00K C01P 175.9(3) . . . . ?
O009 P006 C00P C00V 8.5(3) . . . . ?
O009 P006 C00P C01Q -174.2(3) . . . . ?
C00D P007 O00C Dy01 -148.6(6) . . . . ?
C00D P007 C00M C01F -166.8(3) . . . . ?
C00D P007 C00M C01G 19.1(3) . . . . ?
C00D P007 C018 C01E 61.0(3) . . . . ?
C00D P007 C018 C019 -120.2(3) . . . . ?
C00D C00Y C01B C01L -0.7(6) . . . . ?
C00E P005 O00B Dy01 56.4(9) . . . . ?
C00E P005 C00G C00L -92.5(3) . . . . ?
C00E P005 C00G C01K 84.2(3) . . . . ?
C00E P005 C00U C011 -28.2(3) . . . . ?
C00E P005 C00U C013 150.1(3) . . . . ?
C00E C00J C01J C023 -0.6(6) . . . . ?
C00E C00Z C021 C023 -0.6(7) . . . . ?
C00F P008 C00W C00N -143.6(3) . . . . ?
C00F P008 C00W C00X 39.6(4) . . . . ?
C00F P008 C012 C00Q 91.8(3) . . . . ?
C00F P008 C012 C024 -89.3(3) . . . . ?
C00F C015 C028 C02B 0.5(7) . . . . ?
C00G P005 O00B Dy01 -64.1(9) . . . . ?
C00G P005 C00E C00J -4.5(3) . . . . ?
C00G P005 C00E C00Z 175.6(3) . . . . ?
C00G P005 C00U C011 88.4(3) . . . . ?
C00G P005 C00U C013 -93.3(3) . . . . ?
C00G C00L C00R C014 0.0(5) . . . . ?
C00G C01K C01R C014 -0.5(5) . . . . ?
C00H P006 O009 Dy01 36.7(5) . . . . ?
C00H P006 C00K C00S -127.9(3) . . . . ?
C00H P006 C00K C01P 51.4(3) . . . . ?
C00H P006 C00P C00V 133.0(3) . . . . ?
C00H P006 C00P C01Q -49.7(3) . . . . ?
C00H C00I C00T C01A 0.3(5) . . . . ?
C00H C01M C01Y C01A -0.4(6) . . . . ?
C00I C00H C01M C01Y -0.3(5) . . . . ?
C00I C00T C01A C01Y -1.0(6) . . . . ?
C00J C00E C00Z C021 0.3(6) . . . . ?
C00J C01J C023 C021 0.4(7) . . . . ?
C00K P006 O009 Dy01 -83.2(4) . . . . ?
C00K P006 C00H C00I 37.0(3) . . . . ?
C00K P006 C00H C01M -144.4(3) . . . . ?
C00K P006 C00P C00V -111.8(3) . . . . ?
C00K P006 C00P C01Q 65.5(3) . . . . ?
C00K C00S C01S C02A -1.0(6) . . . . ?
C00K C01P C01Z C02A 0.3(6) . . . . ?
C00L C00G C01K C01R 0.2(5) . . . . ?
C00L C00R C014 C01R -0.3(6) . . . . ?
C00M P007 O00C Dy01 -26.0(7) . . . . ?
C00M P007 C00D C00Y 38.6(3) . . . . ?
C00M P007 C00D C010 -142.7(3) . . . . ?
C00M P007 C018 C01E -58.5(3) . . . . ?
C00M P007 C018 C019 120.2(3) . . . . ?
C00M C01F C027 C029 -1.2(6) . . . . ?
C00M C01G C022 C029 -0.9(6) . . . . ?
C00N C00W C00X C01T -1.4(6) . . . . ?
C00O C01D C016 C01Q -1.8(6) . . . . ?
C00P P006 O009 Dy01 157.4(4) . . . . ?
C00P P006 C00H C00I 153.7(3) . . . . ?
C00P P006 C00H C01M -27.7(3) . . . . ?
C00P P006 C00K C00S 115.9(3) . . . . ?
C00P P006 C00K C01P -64.8(3) . . . . ?
C00P C01Q C016 C01D 0.2(6) . . . . ?
C00Q C01W C026 C020 -0.2(8) . . . . ?
C00Q C012 C024 C020 -1.1(6) . . . . ?
C00S C00K C01P C01Z -0.8(5) . . . . ?
C00S C01S C02A C01Z 0.6(6) . . . . ?
C00T C01A C01Y C01M 1.0(6) . . . . ?
C00U P005 O00B Dy01 174.7(8) . . . . ?
C00U P005 C00E C00J 113.5(3) . . . . ?
C00U P005 C00E C00Z -66.4(3) . . . . ?
C00U P005 C00G C00L 151.2(3) . . . . ?
C00U P005 C00G C01K -32.0(3) . . . . ?
C00V C00O C01D C016 2.0(6) . . . . ?
C00V C00P C01Q C016 1.2(5) . . . . ?
C00W P008 C00F C015 78.1(3) . . . . ?
C00W P008 C00F C025 -106.4(3) . . . . ?
C00W P008 C012 C00Q -150.6(3) . . . . ?
C00W P008 C012 C024 28.3(4) . . . . ?
C00W C00N C017 C01H 1.2(6) . . . . ?
C00W C00X C01T C01H 1.5(6) . . . . ?
C00Y C00D C010 C01C 0.8(5) . . . . ?
C00Y C01B C01L C01C 0.3(6) . . . . ?
C00Z C00E C00J C01J 0.3(5) . . . . ?
C00Z C021 C023 C01J 0.2(7) . . . . ?
C01D C00O C00V C00P -0.6(6) . . . . ?
C01E C018 C019 C01N 0.4(5) . . . . ?
C01F C00M C01G C022 0.1(5) . . . . ?
C01F C027 C029 C022 0.4(7) . . . . ?
C01G C00M C01F C027 0.9(6) . . . . ?
C01G C022 C029 C027 0.6(7) . . . . ?
C01I C01V C01X C011 0.9(6) . . . . ?
C01K C00G C00L C00R 0.0(5) . . . . ?
C01K C01R C014 C00R 0.5(6) . . . . ?
C01L C01C C010 C00D -1.2(5) . . . . ?
C01M C00H C00I C00T 0.3(5) . . . . ?
C01N C01O C4 C01E 0.9(6) . . . . ?
C01O C01N C019 C018 0.4(6) . . . . ?
C01P C00K C00S C01S 1.1(5) . . . . ?
C01P C01Z C02A C01S -0.2(6) . . . . ?
C01Q C00P C00V C00O -1.0(5) . . . . ?
C01T C01H C017 C00N -1.1(6) . . . . ?
C01V C01I C013 C00U 0.2(6) . . . . ?
C01V C01X C011 C00U -0.6(6) . . . . ?
C01W C00Q C012 P008 179.5(3) . . . . ?
C01W C00Q C012 C024 0.6(6) . . . . ?
C02B C02C C025 C00F 0.6(6) . . . . ?
C02C C02B C028 C015 -0.2(8) . . . . ?
C4 C01E C018 P007 178.3(3) . . . . ?
C4 C01E C018 C019 -0.5(5) . . . . ?
C010 C00D C00Y C01B 0.1(5) . . . . ?
C010 C01C C01L C01B 0.7(6) . . . . ?
C011 C00U C013 C01I 0.1(5) . . . . ?
C012 P008 C00F C015 -164.3(3) . . . . ?
C012 P008 C00F C025 11.2(3) . . . . ?
C012 P008 C00W C00N 99.3(3) . . . . ?
C012 P008 C00W C00X -77.5(4) . . . . ?
C012 C00Q C01W C026 0.0(7) . . . . ?
C013 C00U C011 C01X 0.1(6) . . . . ?
C013 C01I C01V C01X -0.7(6) . . . . ?
C015 C00F C025 C02C -0.2(6) . . . . ?
C017 C00N C00W P008 -176.8(3) . . . . ?
C017 C00N C00W C00X 0.0(6) . . . . ?
C017 C01H C01T C00X -0.3(6) . . . . ?
C018 P007 O00C Dy01 92.0(6) . . . . ?
C018 P007 C00D C00Y -78.5(3) . . . . ?
C018 P007 C00D C010 100.2(3) . . . . ?
C018 P007 C00M C01F -48.1(3) . . . . ?
C018 P007 C00M C01G 137.8(3) . . . . ?
C018 C01E C4 C01O -0.1(6) . . . . ?
C019 C01N C01O C4 -1.1(6) . . . . ?
C024 C020 C026 C01W -0.2(8) . . . . ?
C025 C00F C015 C028 -0.3(6) . . . . ?
C026 C020 C024 C012 0.9(7) . . . . ?
C028 C02B C02C C025 -0.4(7) . . . . ?
C0AA C1 O4 C2 43.4(3) . . . . ?
C1 C0AA C9AA C2 18.3(6) . . . . ?
C1 O4 C2 C9AA -31.6 . . . . ?
O4 C2 C9AA C0AA 6.9(4) . . . . ?
C9AA C0AA C1 O4 -37.8(5) . . . . ?
C20 C9 C12 O2 9.8(8) . . . . ?
C3 C20 C9 C12 -3.9(14) . . . . ?
C3 O2 C12 C9 -12.4 . . . . ?
C9 C20 C3 O2 -3.4(14) . . . . ?
C12 O2 C3 C20 9.9(8) . . . . ?
O1 C5 C6 C7 22(2) . . . . ?
C5 O1 C8 C7 -14.7(14) . . . . ?
C5 C6 C7 C8 -31.1(17) . . . . ?
C6 C7 C8 O1 28.1(12) . . . . ?
C8 O1 C5 C6 -4.8(19) . . . . ?
O3 C10 C11 C13 15(4) . . . . ?
C10 O3 C14 C13 -24(4) . . . . ?
C10 C11 C13 C14 -28(4) . . . . ?
C11 C13 C14 O3 32(4) . . . . ?
C14 O3 C10 C11 5(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 216 electrons were
found in a volume of 744Å^3 in 2 voids per unit cell.
This is consistent with the presence of 1[C4H8O] and 1[H2O]
per Formula Unit which account for 200 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.189 0.272 0.488 176.5 51.5 '1 THF,1 H2O'
2 0.189 0.228 -0.012 176.5 52.7 '1 THF,1 H2O'
3 -0.189 0.772 0.012 176.5 50.0 '1 THF,1 H2O'
4 -0.189 0.728 0.512 176.5 51.1 '1 THF,1 H2O'
5 0.378 0.517 0.494 9.1 2.4 ?
6 0.378 0.983 0.994 9.1 2.4 ?
7 0.622 0.017 0.006 9.1 2.8 ?
8 0.622 0.483 0.506 9.1 2.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
