# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Dypyr1
_database_code_depnum_ccdc_archive 'CCDC 2412822'
loop_
_audit_author_name
_audit_author_address
'Leokadiya Zorina'
;Osipyan Insitute of solid State Physics RAS
Russia
;
_audit_update_record             
;
2024-12-24 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H64 Dy N7 O5 P3, 3(C F3 O3 S)'
_chemical_formula_sum            'C78 H64 Dy F9 N7 O14 P3 S3'
_chemical_formula_weight         1845.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9596(4)
_cell_length_b                   13.7413(3)
_cell_length_c                   25.0477(7)
_cell_angle_alpha                100.909(2)
_cell_angle_beta                 95.649(2)
_cell_angle_gamma                114.947(3)
_cell_volume                     3890.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    14544
_cell_measurement_theta_min      2.0810
_cell_measurement_theta_max      30.8300

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1866
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    1.193
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.499
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_reflns_number            46522
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.686
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19321
_reflns_number_gt                16064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+2.3112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19321
_refine_ls_number_parameters     1180
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.13352(2) 0.66262(2) 0.26911(2) 0.01344(4) Uani 1 1 d . . . . .
N1 N -0.1018(2) 0.4938(2) 0.31087(11) 0.0249(6) Uani 1 1 d . . . . .
H1N H -0.149(2) 0.4749(8) 0.3313(9) 0.030 Uiso 1 1 calc R U . . .
N2 N 0.0172(2) 0.5468(2) 0.33034(10) 0.0202(5) Uani 1 1 d . . . . .
N3 N 0.2438(2) 0.64902(18) 0.35642(10) 0.0163(5) Uani 1 1 d . . . . .
N4 N 0.3512(2) 0.76272(18) 0.28833(9) 0.0148(5) Uani 1 1 d . . . . .
N5 N 0.40393(19) 0.82661(18) 0.25244(10) 0.0166(5) Uani 1 1 d . . . . .
N6 N -0.4927(2) 0.2817(2) 0.17618(13) 0.0322(7) Uani 1 1 d . . . . .
N7 N 0.4398(2) 0.9943(2) 0.09340(12) 0.0288(6) Uani 1 1 d . . . . .
H7N H 0.4600(10) 1.0312(17) 0.0717(10) 0.035 Uiso 1 1 calc R U . . .
O1 O -0.06140(17) 0.51190(16) 0.22724(8) 0.0223(4) Uani 1 1 d . . . . .
O2 O 0.21542(16) 0.74516(15) 0.20148(8) 0.0162(4) Uani 1 1 d . . . . .
O3 O 0.16692(17) 0.52561(15) 0.22097(8) 0.0206(4) Uani 1 1 d . . . . .
O4 O 0.16879(16) 0.81851(15) 0.33523(8) 0.0175(4) Uani 1 1 d . . . . .
O5 O 0.01080(16) 0.72664(15) 0.23185(8) 0.0172(4) Uani 1 1 d . . . . .
P1 P 0.20248(7) 0.44069(6) 0.19353(3) 0.01818(15) Uani 1 1 d . . . . .
P2 P 0.19392(6) 0.90970(6) 0.38604(3) 0.01422(14) Uani 1 1 d . . . . .
P3 P -0.04374(6) 0.74828(6) 0.18254(3) 0.01539(14) Uani 1 1 d . . . . .
C1 C -0.3486(3) 0.3852(2) 0.26017(14) 0.0257(7) Uani 1 1 d . . . . .
H1 H -0.331601 0.411015 0.299463 0.031 Uiso 1 1 calc R U . . .
C2 C -0.4620(3) 0.3207(3) 0.23120(16) 0.0306(8) Uani 1 1 d . . . . .
H2 H -0.521987 0.303061 0.251975 0.037 Uiso 1 1 calc R U . . .
C3 C -0.4070(3) 0.3092(3) 0.14767(15) 0.0307(7) Uani 1 1 d . . . . .
H3 H -0.426835 0.283491 0.108357 0.037 Uiso 1 1 calc R U . . .
C4 C -0.2903(3) 0.3736(2) 0.17261(14) 0.0251(7) Uani 1 1 d . . . . .
H4 H -0.232260 0.391543 0.150724 0.030 Uiso 1 1 calc R U . . .
C5 C -0.2602(2) 0.4110(2) 0.22998(13) 0.0215(6) Uani 1 1 d . . . . .
C6 C -0.1344(2) 0.4757(2) 0.25562(13) 0.0191(6) Uani 1 1 d . . . . .
C7 C -0.0097(3) 0.4724(3) 0.41328(13) 0.0270(7) Uani 1 1 d . . . . .
H7A H -0.092746 0.439101 0.397074 0.041 Uiso 1 1 calc R U . . .
H7B H 0.006542 0.523569 0.449567 0.041 Uiso 1 1 calc R U . . .
H7C H 0.011978 0.413763 0.417801 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0591(3) 0.5346(2) 0.37570(12) 0.0201(6) Uani 1 1 d . . . . .
C9 C 0.1875(2) 0.5859(2) 0.38911(12) 0.0184(6) Uani 1 1 d . . . . .
C10 C 0.2463(3) 0.5658(3) 0.43194(13) 0.0272(7) Uani 1 1 d . . . . .
H10 H 0.204490 0.519040 0.453737 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3655(3) 0.6145(3) 0.44232(14) 0.0313(8) Uani 1 1 d . . . . .
H11 H 0.407026 0.599493 0.470455 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4246(3) 0.6856(3) 0.41134(13) 0.0251(7) Uani 1 1 d . . . . .
H12 H 0.507028 0.723448 0.419218 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3606(2) 0.7007(2) 0.36836(12) 0.0170(6) Uani 1 1 d . . . . .
C14 C 0.4186(2) 0.7716(2) 0.33232(12) 0.0168(6) Uani 1 1 d . . . . .
C15 C 0.5466(2) 0.8466(3) 0.34790(13) 0.0242(6) Uani 1 1 d . . . . .
H15A H 0.588908 0.801976 0.342827 0.036 Uiso 1 1 calc R U . . .
H15B H 0.566799 0.888411 0.386824 0.036 Uiso 1 1 calc R U . . .
H15C H 0.567761 0.898361 0.324223 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3244(2) 0.8087(2) 0.21000(11) 0.0150(5) Uani 1 1 d . . . . .
C17 C 0.3688(2) 0.8728(2) 0.16811(12) 0.0166(6) Uani 1 1 d . . . . .
C18 C 0.2974(3) 0.8433(2) 0.11681(13) 0.0224(6) Uani 1 1 d . . . . .
H18 H 0.223078 0.780684 0.107670 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3350(3) 0.9054(3) 0.07934(14) 0.0285(7) Uani 1 1 d . . . . .
H19 H 0.287365 0.885610 0.043882 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5115(3) 1.0240(2) 0.14181(13) 0.0237(6) Uani 1 1 d . . . . .
H20 H 0.585427 1.086901 0.149801 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4780(2) 0.9630(2) 0.18035(12) 0.0170(6) Uani 1 1 d . . . . .
H21 H 0.529023 0.982412 0.214753 0.020 Uiso 1 1 calc R U . . .
C22 C 0.0827(3) 0.3290(2) 0.14298(13) 0.0238(6) Uani 1 1 d . . . . .
C23 C -0.0276(3) 0.2940(3) 0.15393(15) 0.0376(8) Uani 1 1 d . . . . .
H23 H -0.039679 0.329812 0.187364 0.045 Uiso 1 1 calc R U . . .
C24 C -0.1214(4) 0.2063(3) 0.11610(18) 0.0513(11) Uani 1 1 d . . . . .
H24 H -0.197203 0.181935 0.124003 0.062 Uiso 1 1 calc R U . . .
C25 C -0.1053(4) 0.1550(3) 0.06775(18) 0.0552(12) Uani 1 1 d . . . . .
H25 H -0.169690 0.094877 0.042141 0.066 Uiso 1 1 calc R U . . .
C26 C 0.0041(5) 0.1903(4) 0.05613(19) 0.0714(15) Uani 1 1 d . . . . .
H26 H 0.014916 0.155136 0.022147 0.086 Uiso 1 1 calc R U . . .
C27 C 0.0998(4) 0.2776(3) 0.09382(16) 0.0496(11) Uani 1 1 d . . . . .
H27 H 0.175558 0.301361 0.085859 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2502(3) 0.3853(3) 0.24441(13) 0.0240(6) Uani 1 1 d . . . . .
C29 C 0.1856(3) 0.2774(3) 0.24828(15) 0.0309(7) Uani 1 1 d . . . . .
H29 H 0.121173 0.226287 0.219609 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2152(4) 0.2446(3) 0.29401(17) 0.0446(10) Uani 1 1 d . . . . .
H30 H 0.169831 0.171378 0.297079 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3093(4) 0.3168(4) 0.33464(17) 0.0492(11) Uani 1 1 d . . . . .
H31 H 0.327627 0.293876 0.366220 0.059 Uiso 1 1 calc R U . . .
C32 C 0.3784(4) 0.4229(4) 0.33060(16) 0.0458(10) Uani 1 1 d . . . . .
H32 H 0.445662 0.471465 0.358332 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3485(3) 0.4577(3) 0.28573(14) 0.0329(8) Uani 1 1 d . . . . .
H33 H 0.394744 0.530866 0.282931 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3169(3) 0.4977(2) 0.15680(13) 0.0224(6) Uani 1 1 d . . . . .
C35 C 0.3945(3) 0.4535(3) 0.14847(14) 0.0303(7) Uani 1 1 d . . . . .
H35 H 0.392120 0.395926 0.164955 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4755(3) 0.4941(3) 0.11584(16) 0.0364(8) Uani 1 1 d . . . . .
H36 H 0.528372 0.463829 0.109720 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4796(3) 0.5787(3) 0.09218(14) 0.0325(8) Uani 1 1 d . . . . .
H37 H 0.535146 0.606242 0.069893 0.039 Uiso 1 1 calc R U . . .
C38 C 0.4031(3) 0.6230(3) 0.10091(13) 0.0265(7) Uani 1 1 d . . . . .
H38 H 0.407051 0.681750 0.085027 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3207(3) 0.5825(2) 0.13270(13) 0.0222(6) Uani 1 1 d . . . . .
H39 H 0.267120 0.612208 0.138052 0.027 Uiso 1 1 calc R U . . .
C40 C 0.2171(2) 0.8715(2) 0.44923(11) 0.0165(6) Uani 1 1 d . . . . .
C41 C 0.1210(3) 0.7967(2) 0.46542(12) 0.0210(6) Uani 1 1 d . . . . .
H41 H 0.045496 0.768819 0.443596 0.025 Uiso 1 1 calc R U . . .
C42 C 0.1355(3) 0.7630(2) 0.51340(13) 0.0242(7) Uani 1 1 d . . . . .
H42 H 0.069767 0.712106 0.524205 0.029 Uiso 1 1 calc R U . . .
C43 C 0.2450(3) 0.8032(3) 0.54546(13) 0.0258(7) Uani 1 1 d . . . . .
H43 H 0.254684 0.780835 0.578462 0.031 Uiso 1 1 calc R U . . .
C44 C 0.3405(3) 0.8764(3) 0.52912(14) 0.0305(7) Uani 1 1 d . . . . .
H44 H 0.415930 0.903386 0.550898 0.037 Uiso 1 1 calc R U . . .
C45 C 0.3276(3) 0.9108(3) 0.48130(13) 0.0244(7) Uani 1 1 d . . . . .
H45 H 0.393757 0.961031 0.470487 0.029 Uiso 1 1 calc R U . . .
C46 C 0.0759(2) 0.9454(2) 0.38790(12) 0.0175(6) Uani 1 1 d . . . . .
C47 C -0.0084(3) 0.9092(2) 0.34032(12) 0.0212(6) Uani 1 1 d . . . . .
H47 H -0.004980 0.863159 0.307751 0.025 Uiso 1 1 calc R U . . .
C48 C -0.0977(3) 0.9398(3) 0.34003(13) 0.0265(7) Uani 1 1 d . . . . .
H48 H -0.155060 0.915315 0.307285 0.032 Uiso 1 1 calc R U . . .
C49 C -0.1028(3) 1.0059(3) 0.38740(14) 0.0298(7) Uani 1 1 d . . . . .
H49 H -0.164307 1.026396 0.387547 0.036 Uiso 1 1 calc R U . . .
C50 C -0.0188(3) 1.0423(3) 0.43456(15) 0.0374(9) Uani 1 1 d . . . . .
H50 H -0.022006 1.089091 0.466898 0.045 Uiso 1 1 calc R U . . .
C51 C 0.0700(3) 1.0119(3) 0.43554(14) 0.0324(8) Uani 1 1 d . . . . .
H51 H 0.126674 1.036238 0.468526 0.039 Uiso 1 1 calc R U . . .
C52 C 0.3211(2) 1.0332(2) 0.38556(12) 0.0173(6) Uani 1 1 d . . . . .
C53 C 0.3584(3) 1.1333(2) 0.42536(13) 0.0282(7) Uani 1 1 d . . . . .
H53 H 0.318394 1.137499 0.454864 0.034 Uiso 1 1 calc R U . . .
C54 C 0.4545(3) 1.2271(3) 0.42158(15) 0.0345(8) Uani 1 1 d . . . . .
H54 H 0.479163 1.295680 0.448260 0.041 Uiso 1 1 calc R U . . .
C55 C 0.5143(3) 1.2212(3) 0.37935(15) 0.0327(8) Uani 1 1 d . . . . .
H55 H 0.580312 1.285391 0.377282 0.039 Uiso 1 1 calc R U . . .
C56 C 0.4783(3) 1.1228(3) 0.34049(16) 0.0332(8) Uani 1 1 d . . . . .
H56 H 0.519604 1.118746 0.311524 0.040 Uiso 1 1 calc R U . . .
C57 C 0.3817(3) 1.0292(2) 0.34330(14) 0.0241(7) Uani 1 1 d . . . . .
H57 H 0.356720 0.961466 0.315912 0.029 Uiso 1 1 calc R U . . .
C58 C 0.0573(2) 0.8708(2) 0.16607(12) 0.0183(6) Uani 1 1 d . . . . .
C59 C 0.1529(3) 0.9475(2) 0.20742(13) 0.0222(6) Uani 1 1 d . . . . .
H59 H 0.163675 0.933693 0.242800 0.027 Uiso 1 1 calc R U . . .
C60 C 0.2322(3) 1.0439(2) 0.19665(14) 0.0284(7) Uani 1 1 d . . . . .
H60 H 0.297748 1.095548 0.224618 0.034 Uiso 1 1 calc R U . . .
C61 C 0.2164(3) 1.0654(3) 0.14559(15) 0.0331(8) Uani 1 1 d . . . . .
H61 H 0.270671 1.132011 0.138726 0.040 Uiso 1 1 calc R U . . .
C62 C 0.1219(3) 0.9901(3) 0.10442(15) 0.0355(8) Uani 1 1 d . . . . .
H62 H 0.111168 1.005027 0.069333 0.043 Uiso 1 1 calc R U . . .
C63 C 0.0425(3) 0.8922(3) 0.11443(13) 0.0279(7) Uani 1 1 d . . . . .
H63 H -0.021938 0.840073 0.085999 0.034 Uiso 1 1 calc R U . . .
C64 C -0.0952(2) 0.6336(2) 0.12168(12) 0.0182(6) Uani 1 1 d . . . . .
C65 C -0.0285(3) 0.5783(2) 0.10916(13) 0.0238(6) Uani 1 1 d . . . . .
H65 H 0.045807 0.603447 0.131626 0.029 Uiso 1 1 calc R U . . .
C66 C -0.0702(3) 0.4869(3) 0.06404(14) 0.0327(8) Uani 1 1 d . . . . .
H66 H -0.024687 0.449138 0.055715 0.039 Uiso 1 1 calc R U . . .
C67 C -0.1778(3) 0.4507(3) 0.03114(15) 0.0436(10) Uani 1 1 d . . . . .
H67 H -0.205890 0.388226 0.000093 0.052 Uiso 1 1 calc R U . . .
C68 C -0.2443(3) 0.5041(3) 0.04290(16) 0.0463(10) Uani 1 1 d . . . . .
H68 H -0.318461 0.478288 0.020140 0.056 Uiso 1 1 calc R U . . .
C69 C -0.2037(3) 0.5963(3) 0.08814(14) 0.0334(8) Uani 1 1 d . . . . .
H69 H -0.249868 0.633560 0.096086 0.040 Uiso 1 1 calc R U . . .
C70 C -0.1645(7) 0.7719(8) 0.1946(5) 0.0190(19) Uani 0.694(5) 1 d G . P A 1
C71 C -0.1809(6) 0.8594(7) 0.1822(4) 0.0208(15) Uani 0.694(5) 1 d G . P A 1
H71 H -0.125958 0.910089 0.165964 0.025 Uiso 0.694(5) 1 calc R U P A 1
C72 C -0.2777(5) 0.8728(4) 0.1935(3) 0.0265(15) Uani 0.694(5) 1 d G . P A 1
H72 H -0.288832 0.932673 0.185057 0.032 Uiso 0.694(5) 1 calc R U P A 1
C73 C -0.3580(5) 0.7987(5) 0.2172(3) 0.0251(18) Uani 0.694(5) 1 d G . P A 1
H73 H -0.424170 0.807859 0.224992 0.030 Uiso 0.694(5) 1 calc R U P A 1
C74 C -0.3417(8) 0.7111(6) 0.2296(4) 0.0289(18) Uani 0.694(5) 1 d G . P A 1
H74 H -0.396634 0.660461 0.245834 0.035 Uiso 0.694(5) 1 calc R U P A 1
C75 C -0.2449(9) 0.6977(7) 0.2183(4) 0.0260(19) Uani 0.694(5) 1 d G . P A 1
H75 H -0.233760 0.637875 0.226741 0.031 Uiso 0.694(5) 1 calc R U P A 1
C70A C -0.1736(15) 0.7610(19) 0.2011(10) 0.013(4) Uani 0.306(5) 1 d G U P A 2
C71A C -0.2077(13) 0.8354(16) 0.1839(9) 0.027(4) Uani 0.306(5) 1 d G . P A 2
H71A H -0.160989 0.885023 0.164464 0.033 Uiso 0.306(5) 1 calc R U P A 2
C72A C -0.3100(11) 0.8370(10) 0.1950(7) 0.021(3) Uani 0.306(5) 1 d G U P A 2
H72A H -0.333213 0.887789 0.183238 0.025 Uiso 0.306(5) 1 calc R U P A 2
C73A C -0.3783(12) 0.7643(14) 0.2234(7) 0.030(4) Uani 0.306(5) 1 d G . P A 2
H73A H -0.448174 0.765447 0.230990 0.036 Uiso 0.306(5) 1 calc R U P A 2
C74A C -0.3442(18) 0.6900(15) 0.2406(8) 0.029(4) Uani 0.306(5) 1 d G . P A 2
H74A H -0.390912 0.640338 0.259969 0.035 Uiso 0.306(5) 1 calc R U P A 2
C75A C -0.2419(19) 0.6884(16) 0.2294(9) 0.017(3) Uani 0.306(5) 1 d G U P A 2
H75A H -0.218689 0.637570 0.241196 0.020 Uiso 0.306(5) 1 calc R U P A 2
S1 S 0.76127(7) 0.17555(6) 0.28653(3) 0.02420(16) Uani 1 1 d . . . . .
C76 C 0.9136(3) 0.2073(3) 0.29735(16) 0.0315(8) Uani 1 1 d . . . . .
F1 F 0.97798(17) 0.30648(15) 0.28747(9) 0.0415(5) Uani 1 1 d . . . . .
F2 F 0.93219(18) 0.13145(16) 0.26387(10) 0.0495(6) Uani 1 1 d . . . . .
F3 F 0.95584(18) 0.21467(18) 0.34957(10) 0.0486(6) Uani 1 1 d . . . . .
O6 O 0.7052(2) 0.06797(18) 0.29765(10) 0.0338(6) Uani 1 1 d . . . . .
O7 O 0.76000(19) 0.26526(17) 0.32663(9) 0.0275(5) Uani 1 1 d . . . . .
O8 O 0.7360(2) 0.1771(2) 0.22967(10) 0.0392(6) Uani 1 1 d . . . . .
S2 S 0.5856(3) 0.8510(2) 0.02178(11) 0.0249(5) Uani 0.694(5) 1 d . . P A 1
C77 C 0.6935(8) 0.8114(9) -0.0005(5) 0.031(2) Uani 0.694(5) 1 d . . P A 1
F4 F 0.6786(7) 0.7868(4) -0.0559(3) 0.0549(15) Uani 0.694(5) 1 d . . P A 1
F5 F 0.6886(5) 0.7227(3) 0.0159(2) 0.0650(14) Uani 0.694(5) 1 d . . P A 1
F6 F 0.8017(3) 0.8909(3) 0.0196(2) 0.0565(11) Uani 0.694(5) 1 d . . P A 1
O9 O 0.4776(3) 0.7545(3) -0.00347(16) 0.0497(12) Uani 0.694(5) 1 d . . P A 1
O10 O 0.6145(5) 0.8789(4) 0.08062(15) 0.0414(11) Uani 0.694(5) 1 d . . P A 1
O11 O 0.6051(3) 0.9453(3) -0.00127(18) 0.0337(10) Uani 0.694(5) 1 d . . P A 1
S2A S 0.5695(6) 0.8790(4) 0.0209(2) 0.0223(10) Uani 0.306(5) 1 d . . P A 2
C77A C 0.655(2) 0.812(3) 0.0028(12) 0.040(6) Uani 0.306(5) 1 d . . P A 2
F4A F 0.7066(16) 0.8386(12) -0.0417(7) 0.070(4) Uani 0.306(5) 1 d . . P A 2
F5A F 0.5983(11) 0.7017(6) -0.0118(4) 0.066(3) Uani 0.306(5) 1 d . . P A 2
F6A F 0.7488(10) 0.8404(11) 0.0420(5) 0.075(3) Uani 0.306(5) 1 d . . P A 2
O9A O 0.4823(7) 0.8438(6) -0.0289(3) 0.036(2) Uani 0.306(5) 1 d . . P A 2
O10A O 0.5302(11) 0.8378(8) 0.0674(4) 0.041(3) Uani 0.306(5) 1 d . . P A 2
O11A O 0.6470(8) 0.9943(7) 0.0335(4) 0.037(2) Uani 0.306(5) 1 d . . P A 2
S3 S 0.73874(7) 0.56036(7) 0.44093(4) 0.03120(19) Uani 1 1 d . . . . .
C78 C 0.7463(6) 0.6769(5) 0.4119(3) 0.0403(16) Uani 0.827(15) 1 d . U P B 1
F7 F 0.8416(3) 0.7161(5) 0.3921(4) 0.074(2) Uani 0.827(15) 1 d . . P B 1
F8 F 0.6578(5) 0.6440(6) 0.3703(3) 0.0524(14) Uani 0.827(15) 1 d . . P B 1
F9 F 0.7434(6) 0.7566(4) 0.4491(3) 0.092(2) Uani 0.827(15) 1 d . . P B 1
C78A C 0.745(3) 0.676(3) 0.4322(15) 0.042(6) Uani 0.173(15) 1 d . U P B 2
F7A F 0.8444(14) 0.7618(16) 0.4325(15) 0.060(7) Uani 0.173(15) 1 d . U P B 2
F8A F 0.664(3) 0.666(3) 0.3910(14) 0.058(6) Uani 0.173(15) 1 d . U P B 2
F9A F 0.717(2) 0.730(2) 0.4749(12) 0.077(7) Uani 0.173(15) 1 d . U P B 2
O12 O 0.6292(2) 0.5208(3) 0.45815(13) 0.0665(9) Uani 1 1 d . . . . .
O13 O 0.8406(2) 0.6078(2) 0.48397(11) 0.0476(7) Uani 1 1 d . . . . .
O14 O 0.7413(3) 0.4870(2) 0.39303(11) 0.0495(7) Uani 1 1 d . . . . .


_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 O3 2.2621(19) . ?
Dy1 O4 2.2854(18) . ?
Dy1 O2 2.3126(19) . ?
Dy1 O5 2.3179(18) . ?
Dy1 O1 2.4523(19) . ?
Dy1 N4 2.509(2) . ?
Dy1 N2 2.552(2) . ?
Dy1 N3 2.574(2) . ?
N1 C6 1.350(4) . ?
N1 N2 1.384(3) . ?
N1 H1N 0.82(3) . ?
N2 C8 1.281(4) . ?
N3 C9 1.344(4) . ?
N3 C13 1.345(3) . ?
N4 C14 1.289(3) . ?
N4 N5 1.400(3) . ?
N5 C16 1.313(4) . ?
N6 C2 1.333(4) . ?
N6 C3 1.339(4) . ?
N7 C20 1.331(4) . ?
N7 C19 1.344(4) . ?
N7 H7N 0.80(4) . ?
O1 C6 1.232(3) . ?
O2 C16 1.278(3) . ?
O3 P1 1.503(2) . ?
O4 P2 1.506(2) . ?
O5 P3 1.503(2) . ?
P1 C28 1.787(3) . ?
P1 C34 1.794(3) . ?
P1 C22 1.799(3) . ?
P2 C46 1.794(3) . ?
P2 C40 1.796(3) . ?
P2 C52 1.803(3) . ?
P3 C70 1.769(6) . ?
P3 C58 1.797(3) . ?
P3 C64 1.805(3) . ?
P3 C70A 1.858(13) . ?
C1 C2 1.386(4) . ?
C1 C5 1.392(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.489(4) . ?
C7 C8 1.497(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.479(4) . ?
C9 C10 1.391(4) . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.476(4) . ?
C14 C15 1.498(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.500(4) . ?
C17 C21 1.387(4) . ?
C17 C18 1.387(4) . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.378(5) . ?
C22 C27 1.386(5) . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C28 C33 1.401(4) . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.364(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.391(4) . ?
C34 C39 1.396(4) . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.394(4) . ?
C40 C41 1.396(4) . ?
C41 C42 1.390(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.386(4) . ?
C46 C51 1.389(4) . ?
C47 C48 1.389(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.384(4) . ?
C52 C53 1.395(4) . ?
C53 C54 1.391(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.393(4) . ?
C58 C59 1.397(4) . ?
C59 C60 1.387(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.393(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.392(4) . ?
C64 C69 1.394(4) . ?
C65 C66 1.384(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.367(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.394(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C70A C71A 1.3900 . ?
C70A C75A 1.3900 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.3900 . ?
C73A H73A 0.9500 . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A H75A 0.9500 . ?
S1 O8 1.436(2) . ?
S1 O7 1.442(2) . ?
S1 O6 1.442(2) . ?
S1 C76 1.812(3) . ?
C76 F2 1.330(4) . ?
C76 F3 1.335(4) . ?
C76 F1 1.350(4) . ?
S2 O10 1.420(4) . ?
S2 O9 1.435(5) . ?
S2 O11 1.453(4) . ?
S2 C77 1.801(10) . ?
C77 F6 1.331(11) . ?
C77 F5 1.337(12) . ?
C77 F4 1.340(14) . ?
S2A O11A 1.423(10) . ?
S2A O10A 1.434(10) . ?
S2A O9A 1.450(10) . ?
S2A C77A 1.76(2) . ?
C77A F5A 1.33(3) . ?
C77A F6A 1.35(3) . ?
C77A F4A 1.38(3) . ?
S3 O14 1.426(3) . ?
S3 O12 1.433(3) . ?
S3 O13 1.434(3) . ?
S3 C78A 1.62(4) . ?
S3 C78 1.850(6) . ?
C78 F7 1.313(7) . ?
C78 F9 1.314(8) . ?
C78 F8 1.325(7) . ?
C78A F7A 1.33(4) . ?
C78A F9A 1.35(4) . ?
C78A F8A 1.34(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
O3 Dy1 O4 158.13(7) . . ?
O3 Dy1 O2 80.59(7) . . ?
O4 Dy1 O2 99.08(7) . . ?
O3 Dy1 O5 123.89(7) . . ?
O4 Dy1 O5 75.99(7) . . ?
O2 Dy1 O5 72.94(6) . . ?
O3 Dy1 O1 76.01(7) . . ?
O4 Dy1 O1 123.75(7) . . ?
O2 Dy1 O1 109.24(7) . . ?
O5 Dy1 O1 67.94(7) . . ?
O3 Dy1 N4 81.48(7) . . ?
O4 Dy1 N4 78.83(7) . . ?
O2 Dy1 N4 64.13(7) . . ?
O5 Dy1 N4 125.22(7) . . ?
O1 Dy1 N4 157.37(7) . . ?
O3 Dy1 N2 94.71(8) . . ?
O4 Dy1 N2 88.37(7) . . ?
O2 Dy1 N2 170.49(7) . . ?
O5 Dy1 N2 103.46(7) . . ?
O1 Dy1 N2 61.42(7) . . ?
N4 Dy1 N2 123.61(7) . . ?
O3 Dy1 N3 86.89(7) . . ?
O4 Dy1 N3 75.62(7) . . ?
O2 Dy1 N3 126.25(7) . . ?
O5 Dy1 N3 147.96(7) . . ?
O1 Dy1 N3 117.92(7) . . ?
N4 Dy1 N3 62.38(7) . . ?
N2 Dy1 N3 61.24(7) . . ?
C6 N1 N2 114.4(2) . . ?
C6 N1 H1N 122.8 . . ?
N2 N1 H1N 122.8 . . ?
C8 N2 N1 119.4(2) . . ?
C8 N2 Dy1 126.1(2) . . ?
N1 N2 Dy1 114.46(17) . . ?
C9 N3 C13 118.5(2) . . ?
C9 N3 Dy1 121.46(18) . . ?
C13 N3 Dy1 119.90(18) . . ?
C14 N4 N5 116.5(2) . . ?
C14 N4 Dy1 125.20(18) . . ?
N5 N4 Dy1 117.69(16) . . ?
C16 N5 N4 109.2(2) . . ?
C2 N6 C3 116.7(3) . . ?
C20 N7 C19 123.0(3) . . ?
C20 N7 H7N 118.5 . . ?
C19 N7 H7N 118.5 . . ?
C6 O1 Dy1 121.47(19) . . ?
C16 O2 Dy1 120.70(17) . . ?
P1 O3 Dy1 173.36(13) . . ?
P2 O4 Dy1 169.79(12) . . ?
P3 O5 Dy1 149.46(12) . . ?
O3 P1 C28 109.94(13) . . ?
O3 P1 C34 112.21(13) . . ?
C28 P1 C34 108.76(15) . . ?
O3 P1 C22 110.64(13) . . ?
C28 P1 C22 108.97(14) . . ?
C34 P1 C22 106.21(15) . . ?
O4 P2 C46 111.21(12) . . ?
O4 P2 C40 112.39(12) . . ?
C46 P2 C40 107.15(13) . . ?
O4 P2 C52 110.07(12) . . ?
C46 P2 C52 107.26(13) . . ?
C40 P2 C52 108.57(13) . . ?
O5 P3 C70 112.4(3) . . ?
O5 P3 C58 111.04(12) . . ?
C70 P3 C58 105.9(3) . . ?
O5 P3 C64 112.32(12) . . ?
C70 P3 C64 106.5(4) . . ?
C58 P3 C64 108.38(13) . . ?
O5 P3 C70A 106.1(7) . . ?
C58 P3 C70A 112.3(6) . . ?
C64 P3 C70A 106.7(8) . . ?
C2 C1 C5 118.0(3) . . ?
C2 C1 H1 121.0 . . ?
C5 C1 H1 121.0 . . ?
N6 C2 C1 124.5(3) . . ?
N6 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
N6 C3 C4 123.4(3) . . ?
N6 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C1 118.5(3) . . ?
C4 C5 C6 117.6(3) . . ?
C1 C5 C6 123.9(3) . . ?
O1 C6 N1 120.5(3) . . ?
O1 C6 C5 121.0(3) . . ?
N1 C6 C5 118.5(3) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 114.3(3) . . ?
N2 C8 C7 125.9(3) . . ?
C9 C8 C7 119.8(3) . . ?
N3 C9 C10 122.0(3) . . ?
N3 C9 C8 116.5(2) . . ?
C10 C9 C8 121.5(3) . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N3 C13 C12 122.1(3) . . ?
N3 C13 C14 116.6(2) . . ?
C12 C13 C14 121.2(3) . . ?
N4 C14 C13 115.0(2) . . ?
N4 C14 C15 124.8(3) . . ?
C13 C14 C15 120.2(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 N5 127.3(3) . . ?
O2 C16 C17 117.8(2) . . ?
N5 C16 C17 114.9(2) . . ?
C21 C17 C18 119.6(3) . . ?
C21 C17 C16 121.3(3) . . ?
C18 C17 C16 119.1(2) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N7 C19 C18 119.3(3) . . ?
N7 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N7 C20 C21 119.7(3) . . ?
N7 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C17 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C17 C21 H21 120.5 . . ?
C23 C22 C27 119.8(3) . . ?
C23 C22 P1 118.9(2) . . ?
C27 C22 P1 121.2(3) . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 119.1(4) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C33 119.1(3) . . ?
C29 C28 P1 122.1(3) . . ?
C33 C28 P1 118.3(2) . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 121.1(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C28 120.3(4) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
C35 C34 C39 120.2(3) . . ?
C35 C34 P1 121.4(2) . . ?
C39 C34 P1 118.1(2) . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 119.5(3) . . ?
C38 C39 H39 120.3 . . ?
C34 C39 H39 120.3 . . ?
C45 C40 C41 119.3(3) . . ?
C45 C40 P2 122.3(2) . . ?
C41 C40 P2 118.4(2) . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 120.8(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
C47 C46 C51 119.6(3) . . ?
C47 C46 P2 119.3(2) . . ?
C51 C46 P2 121.1(2) . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 119.5(3) . . ?
C50 C51 H51 120.3 . . ?
C46 C51 H51 120.3 . . ?
C57 C52 C53 119.0(3) . . ?
C57 C52 P2 118.8(2) . . ?
C53 C52 P2 122.2(2) . . ?
C54 C53 C52 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.1(3) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 120.8(3) . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C63 C58 C59 119.5(3) . . ?
C63 C58 P3 122.5(2) . . ?
C59 C58 P3 118.0(2) . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C61 C60 C59 120.5(3) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 120.1(3) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 120.1(3) . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
C65 C64 C69 119.3(3) . . ?
C65 C64 P3 120.0(2) . . ?
C69 C64 P3 120.7(2) . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 120.0(3) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.5(3) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 120.3(3) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C64 C69 C68 119.7(3) . . ?
C64 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 P3 123.6(5) . . ?
C75 C70 P3 116.4(5) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C71A C70A C75A 120.0 . . ?
C71A C70A P3 121.6(11) . . ?
C75A C70A P3 118.3(11) . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C74A C75A C70A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C70A C75A H75A 120.0 . . ?
O8 S1 O7 114.87(14) . . ?
O8 S1 O6 115.15(15) . . ?
O7 S1 O6 114.87(14) . . ?
O8 S1 C76 102.82(16) . . ?
O7 S1 C76 102.97(15) . . ?
O6 S1 C76 103.75(14) . . ?
F2 C76 F3 108.1(3) . . ?
F2 C76 F1 107.6(3) . . ?
F3 C76 F1 106.3(3) . . ?
F2 C76 S1 111.8(2) . . ?
F3 C76 S1 112.1(2) . . ?
F1 C76 S1 110.6(2) . . ?
O10 S2 O9 115.8(3) . . ?
O10 S2 O11 114.1(3) . . ?
O9 S2 O11 114.2(3) . . ?
O10 S2 C77 104.4(4) . . ?
O9 S2 C77 103.8(4) . . ?
O11 S2 C77 102.5(4) . . ?
F6 C77 F5 105.9(9) . . ?
F6 C77 F4 107.3(7) . . ?
F5 C77 F4 107.8(8) . . ?
F6 C77 S2 113.0(7) . . ?
F5 C77 S2 112.1(6) . . ?
F4 C77 S2 110.5(8) . . ?
O11A S2A O10A 115.4(7) . . ?
O11A S2A O9A 112.0(6) . . ?
O10A S2A O9A 116.8(7) . . ?
O11A S2A C77A 104.7(11) . . ?
O10A S2A C77A 101.5(10) . . ?
O9A S2A C77A 104.2(11) . . ?
F5A C77A F6A 107(2) . . ?
F5A C77A F4A 104(2) . . ?
F6A C77A F4A 101.0(17) . . ?
F5A C77A S2A 114.9(14) . . ?
F6A C77A S2A 115(2) . . ?
F4A C77A S2A 114(2) . . ?
O14 S3 O12 113.75(19) . . ?
O14 S3 O13 114.50(17) . . ?
O12 S3 O13 116.49(18) . . ?
O14 S3 C78A 115.6(13) . . ?
O12 S3 C78A 97.3(13) . . ?
O13 S3 C78A 96.8(14) . . ?
O14 S3 C78 100.5(3) . . ?
O12 S3 C78 104.2(3) . . ?
O13 S3 C78 104.9(3) . . ?
F7 C78 F9 109.9(6) . . ?
F7 C78 F8 107.1(5) . . ?
F9 C78 F8 106.8(6) . . ?
F7 C78 S3 109.4(5) . . ?
F9 C78 S3 112.0(4) . . ?
F8 C78 S3 111.5(5) . . ?
F7A C78A F9A 96(3) . . ?
F7A C78A F8A 109(3) . . ?
F9A C78A F8A 99(3) . . ?
F7A C78A S3 122(3) . . ?
F9A C78A S3 112(2) . . ?
F8A C78A S3 115(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N O14 0.82 2.23 3.019(4) 159.9 1_455 yes
N7 H7N O11^a 0.80 2.02 2.687(5) 140.5 2_675 yes
N7 H7N O9A^b 0.80 2.10 2.892(8) 167.6 2_675 yes
C1 H1 O14 0.95 2.30 3.239(4) 170.4 1_455 yes
C3 H3 O9^a 0.95 2.54 3.482(5) 170.7 2_565 yes
C3 H3 O9A^b 0.95 2.21 3.090(9) 154.1 2_565 yes
C7 H7A O7 0.98 2.52 3.308(4) 137.1 1_455 yes
C7 H7A O14 0.98 2.50 3.312(4) 140.2 1_455 yes
C10 H10 O13 0.95 2.48 3.391(4) 160.0 2_666 yes
C11 H11 O12 0.95 2.60 3.392(4) 140.6 2_666 yes
C12 H12 F8A^b 0.95 2.58 3.30(3) 132.8 . yes
C15 H15C O6 0.98 2.52 3.428(4) 153.4 1_565 yes
C20 H20 O8 0.95 2.37 3.091(4) 132.8 1_565 yes
C21 H21 O6 0.95 2.60 3.534(4) 166.1 1_565 yes
C23 H23 O1 0.95 2.65 3.422(4) 138.4 . yes
C23 H23 F1 0.95 2.59 3.309(4) 132.9 1_455 yes
C25 H25 O11A^b 0.95 2.15 2.945(10) 140.7 1_445 yes
C25 H25 F6^a 0.95 2.61 3.231(6) 123.7 1_445 yes
C35 H35 N6 0.95 2.61 3.394(4) 139.7 1_655 yes
C38 H38 O10A^b 0.95 2.23 3.040(9) 143.1 . yes
C39 H39 O2 0.95 2.54 3.376(3) 146.9 . yes
C41 H41 F7^a 0.95 2.56 3.500(5) 172.6 1_455 yes
C41 H41 F7A^b 0.95 2.55 3.402(17) 149.1 1_455 yes
C43 H43 O7 0.95 2.58 3.505(4) 165.3 2_666 yes
C47 H47 O5 0.95 2.50 3.437(3) 171.3 . yes
C53 H53 F9A^b 0.95 2.51 3.31(2) 143.0 2_676 yes
C55 H55 O14 0.95 2.60 3.519(4) 164.2 1_565 yes
C57 H57 N4 0.95 2.66 3.497(4) 147.8 . yes
C57 H57 N5 0.95 2.52 3.380(4) 149.9 . yes
C61 H61 F4^a 0.95 2.55 3.319(8) 138.2 2_675 yes
C61 H61 F4A^b 0.95 2.56 3.195(17) 124.2 2_675 yes
C65 H65 O2 0.95 2.46 3.322(4) 151.7 . yes
C73^a H73^a N5 0.95 2.49 3.442(6) 175.2 1_455 yes
C73A^b H73A^b N5 0.95 2.46 3.382(14) 163.1 1_455 yes

_refine_diff_density_max         2.243
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_Dypyr3
_database_code_depnum_ccdc_archive 'CCDC 2412824'
loop_
_audit_author_name
_audit_author_address
'Leokadiya Zorina'
;Osipyan Insitute of solid State Physics RAS
Russia
;
_audit_update_record             
;
2024-12-24 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT601_Dypyr3              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=        135 Ang**3
RESPONSE: No electron density peaks were detected in this empty volume.
;
_vrf_PLAT910_Dypyr3              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These reflections are behind the beam stop.
;
_vrf_PLAT973_Dypyr3              
;
PROBLEM: Check Calcd Positive Resid. Density on       Dy1       1.81 eA-3  
RESPONSE: The crystal shows weak diffraction at high theta angles.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H84 Dy N7 O4 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C59 H84 Dy F6 N7 O10 P2 S2'
_chemical_formula_weight         1453.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8264(3)
_cell_length_b                   23.1597(7)
_cell_length_c                   25.9044(6)
_cell_angle_alpha                108.328(2)
_cell_angle_beta                 98.490(2)
_cell_angle_gamma                98.959(2)
_cell_volume                     7055.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    25201
_cell_measurement_theta_min      2.0520
_cell_measurement_theta_max      28.0730

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             2996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.235
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.874
_oxdiff_exptl_absorpt_empirical_full_max 1.114
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      120(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       diffractometer
_diffrn_measurement_device_type  STOE
_diffrn_detector                 'Image Plate'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            26316
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.681
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             26316
_reflns_number_gt                19820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'EXPO (STOE, 1999)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+77.9940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26316
_refine_ls_number_parameters     1863
_refine_ls_number_restraints     1350
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.42436(2) 0.08582(2) 0.24480(2) 0.02050(8) Uani 1 1 d . . . . .
P1 P 0.57842(15) -0.02332(9) 0.17129(7) 0.0284(4) Uani 1 1 d . . . . .
P2 P 0.30036(14) 0.21422(8) 0.32040(7) 0.0247(4) Uani 1 1 d . . . . .
O1 O 0.4555(4) 0.1315(2) 0.17979(17) 0.0263(10) Uani 1 1 d . . . . .
O2 O 0.5814(3) 0.12996(19) 0.30898(17) 0.0188(9) Uani 1 1 d . U . . .
O3 O 0.5037(4) 0.0102(2) 0.20353(18) 0.0266(10) Uani 1 1 d . . . . .
O4 O 0.3503(3) 0.16041(19) 0.29262(17) 0.0212(9) Uani 1 1 d . . . . .
N1 N 0.2889(4) 0.0796(2) 0.1209(2) 0.0186(11) Uani 1 1 d . . . . .
N2 N 0.2770(4) 0.0537(2) 0.1628(2) 0.0179(10) Uani 1 1 d . . . . .
N3 N 0.2687(4) 0.0104(2) 0.24405(19) 0.0174(10) Uani 1 1 d . . . . .
N4 N 0.4412(4) 0.0495(2) 0.3247(2) 0.0198(11) Uani 1 1 d . . . . .
N5 N 0.5371(4) 0.0732(2) 0.3648(2) 0.0198(11) Uani 1 1 d . . . . .
N6 N 0.4547(5) 0.2157(3) 0.0267(2) 0.0307(13) Uani 1 1 d . . . . .
H6 H 0.469262 0.236923 0.004850 0.037 Uiso 1 1 calc R U . . .
N7 N 0.9033(4) 0.2096(3) 0.4620(2) 0.0284(13) Uani 1 1 d . . . . .
C1 C 0.3361(5) 0.1405(3) 0.0463(3) 0.0265(14) Uani 1 1 d . . . . .
H1 H 0.270114 0.110558 0.035834 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3613(6) 0.1743(3) 0.0129(3) 0.0293(15) Uani 1 1 d . . . . .
H2 H 0.311585 0.168002 -0.020370 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5263(6) 0.2254(3) 0.0733(3) 0.0320(16) Uani 1 1 d . . . . .
H3 H 0.592831 0.254617 0.082204 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5045(6) 0.1934(3) 0.1086(3) 0.0280(15) Uani 1 1 d . . . . .
H4 H 0.555570 0.200689 0.141743 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4082(5) 0.1506(3) 0.0956(3) 0.0211(13) Uani 1 1 d . . . . .
C6 C 0.3847(5) 0.1179(3) 0.1354(3) 0.0193(13) Uani 1 1 d . . . . .
C7 C 0.0953(5) -0.0025(4) 0.1062(3) 0.0319(17) Uani 1 1 d . . . . .
H7A H 0.069384 -0.047784 0.092333 0.048 Uiso 1 1 calc R U . . .
H7B H 0.120709 0.010621 0.076947 0.048 Uiso 1 1 calc R U . . .
H7C H 0.036251 0.017698 0.117066 0.048 Uiso 1 1 calc R U . . .
C8 C 0.1868(5) 0.0161(3) 0.1560(2) 0.0181(12) Uani 1 1 d . . . . .
C9 C 0.1779(5) -0.0084(3) 0.2020(2) 0.0197(13) Uani 1 1 d . . . . .
C10 C 0.0841(5) -0.0460(3) 0.2037(3) 0.0247(14) Uani 1 1 d . . . . .
H10 H 0.022469 -0.058185 0.174231 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0816(5) -0.0653(3) 0.2488(3) 0.0309(16) Uani 1 1 d . . . . .
H11 H 0.017393 -0.090309 0.251039 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1729(5) -0.0482(3) 0.2909(3) 0.0281(15) Uani 1 1 d . . . . .
H12 H 0.172579 -0.061889 0.321799 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2646(5) -0.0109(3) 0.2869(2) 0.0203(13) Uani 1 1 d . . . . .
C14 C 0.3657(5) 0.0099(3) 0.3307(3) 0.0240(14) Uani 1 1 d . . . . .
C15 C 0.3744(7) -0.0160(4) 0.3770(3) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.316947 -0.006815 0.397327 0.062 Uiso 1 1 calc R U . . .
H15B H 0.444818 0.002952 0.402344 0.062 Uiso 1 1 calc R U . . .
H15C H 0.367189 -0.061250 0.361460 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6006(5) 0.1138(3) 0.3512(2) 0.0186(12) Uani 1 1 d . . . . .
C17 C 0.7069(5) 0.1459(3) 0.3908(2) 0.0202(13) Uani 1 1 d . . . . .
C18 C 0.7676(5) 0.1952(3) 0.3833(3) 0.0293(15) Uani 1 1 d . . . . .
H18 H 0.743017 0.208079 0.353102 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8654(6) 0.2266(4) 0.4197(3) 0.0330(16) Uani 1 1 d . . . . .
H19 H 0.906319 0.261272 0.414296 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8441(7) 0.1616(5) 0.4693(3) 0.050(2) Uani 1 1 d . . . . .
H20 H 0.870607 0.149635 0.499688 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7464(6) 0.1284(4) 0.4352(3) 0.0392(19) Uani 1 1 d . . . . .
H21 H 0.706683 0.094203 0.441900 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6807(6) 0.0341(4) 0.1621(3) 0.0384(18) Uani 1 1 d . U . . .
H22 H 0.639995 0.059397 0.145037 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7528(7) 0.0810(4) 0.2170(4) 0.055(2) Uani 1 1 d . U . . .
H23A H 0.706732 0.099060 0.242492 0.066 Uiso 1 1 calc R U . . .
H23B H 0.798149 0.058974 0.235090 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8252(8) 0.1331(5) 0.2064(5) 0.067(3) Uani 1 1 d . U . . .
H24A H 0.872494 0.161471 0.242026 0.080 Uiso 1 1 calc R U . . .
H24B H 0.779789 0.157498 0.191520 0.080 Uiso 1 1 calc R U . . .
C25 C 0.8948(7) 0.1074(5) 0.1653(4) 0.065(3) Uani 1 1 d . U . . .
H25A H 0.936543 0.142094 0.157245 0.078 Uiso 1 1 calc R U . . .
H25B H 0.946682 0.087607 0.182177 0.078 Uiso 1 1 calc R U . . .
C26 C 0.8266(7) 0.0601(5) 0.1116(4) 0.055(2) Uani 1 1 d . U . . .
H26A H 0.874589 0.042032 0.087256 0.066 Uiso 1 1 calc R U . . .
H26B H 0.782178 0.081407 0.092133 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7527(6) 0.0078(4) 0.1210(3) 0.0435(18) Uani 1 1 d . U . . .
H27A H 0.796907 -0.016894 0.136139 0.052 Uiso 1 1 calc R U . . .
H27B H 0.706197 -0.020195 0.085027 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5011(5) -0.0730(3) 0.1032(3) 0.0256(13) Uani 1 1 d . U . . .
H28 H 0.547773 -0.099154 0.083164 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4639(6) -0.0327(3) 0.0695(3) 0.0302(15) Uani 1 1 d . U . . .
H29A H 0.425894 -0.002849 0.091483 0.036 Uiso 1 1 calc R U . . .
H29B H 0.527910 -0.008528 0.062750 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3888(6) -0.0723(4) 0.0138(3) 0.0370(16) Uani 1 1 d . U . . .
H30A H 0.363452 -0.044609 -0.005341 0.044 Uiso 1 1 calc R U . . .
H30B H 0.429339 -0.098707 -0.009969 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2922(6) -0.1134(4) 0.0211(3) 0.0430(18) Uani 1 1 d . U . . .
H31A H 0.247106 -0.087166 0.041400 0.052 Uiso 1 1 calc R U . . .
H31B H 0.247762 -0.140151 -0.015888 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3287(6) -0.1538(4) 0.0530(3) 0.0411(18) Uani 1 1 d . U . . .
H32A H 0.366913 -0.183169 0.030483 0.049 Uiso 1 1 calc R U . . .
H32B H 0.264547 -0.178707 0.059001 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4031(6) -0.1158(3) 0.1090(3) 0.0344(16) Uani 1 1 d . U . . .
H33A H 0.428246 -0.144473 0.127034 0.041 Uiso 1 1 calc R U . . .
H33B H 0.362173 -0.090304 0.133220 0.041 Uiso 1 1 calc R U . . .
C34 C 0.6423(9) -0.0678(5) 0.2092(4) 0.060(2) Uani 1 1 d . U . . .
H34 H 0.710364 -0.036466 0.230318 0.072 Uiso 1 1 calc R U . . .
C35 C 0.6879(10) -0.1188(5) 0.1778(4) 0.066(2) Uani 1 1 d . U . . .
H35A H 0.740677 -0.102028 0.158998 0.079 Uiso 1 1 calc R U . . .
H35B H 0.629175 -0.149973 0.148552 0.079 Uiso 1 1 calc R U . . .
C36 C 0.7429(10) -0.1509(5) 0.2127(4) 0.066(2) Uani 1 1 d . U . . .
H36A H 0.754017 -0.190647 0.187673 0.080 Uiso 1 1 calc R U . . .
H36B H 0.814916 -0.124499 0.232724 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6843(12) -0.1639(7) 0.2528(6) 0.092(3) Uani 1 1 d . U . . .
H37A H 0.729120 -0.180951 0.276476 0.111 Uiso 1 1 calc R U . . .
H37B H 0.617573 -0.195980 0.232916 0.111 Uiso 1 1 calc R U . . .
C38 C 0.6539(11) -0.1046(6) 0.2905(5) 0.080(3) Uani 1 1 d . U . . .
H38A H 0.607250 -0.116211 0.314437 0.096 Uiso 1 1 calc R U . . .
H38B H 0.720194 -0.074978 0.314831 0.096 Uiso 1 1 calc R U . . .
C39 C 0.5945(11) -0.0734(6) 0.2549(5) 0.081(3) Uani 1 1 d . U . . .
H39A H 0.519299 -0.097604 0.239888 0.097 Uiso 1 1 calc R U . . .
H39B H 0.591674 -0.031246 0.279134 0.097 Uiso 1 1 calc R U . . .
C40 C 0.1946(6) 0.1878(3) 0.3523(3) 0.0348(16) Uani 1 1 d . U . . .
H40 H 0.163037 0.224051 0.370301 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1044(6) 0.1373(4) 0.3084(3) 0.0386(17) Uani 1 1 d . U . . .
H41A H 0.072064 0.154867 0.281213 0.046 Uiso 1 1 calc R U . . .
H41B H 0.135830 0.102657 0.288015 0.046 Uiso 1 1 calc R U . . .
C42 C 0.0168(7) 0.1120(4) 0.3337(4) 0.049(2) Uani 1 1 d . U . . .
H42A H -0.021493 0.145227 0.349376 0.059 Uiso 1 1 calc R U . . .
H42B H -0.036166 0.077475 0.304074 0.059 Uiso 1 1 calc R U . . .
C43 C 0.0602(7) 0.0885(4) 0.3789(4) 0.0479(19) Uani 1 1 d . U . . .
H43A H 0.088237 0.050865 0.362336 0.057 Uiso 1 1 calc R U . . .
H43B H 0.001007 0.076637 0.396647 0.057 Uiso 1 1 calc R U . . .
C44 C 0.1498(8) 0.1377(4) 0.4227(4) 0.051(2) Uani 1 1 d . U . . .
H44A H 0.181360 0.119592 0.449692 0.061 Uiso 1 1 calc R U . . .
H44B H 0.119278 0.172613 0.443245 0.061 Uiso 1 1 calc R U . . .
C45 C 0.2384(7) 0.1624(4) 0.3970(3) 0.0440(19) Uani 1 1 d . U . . .
H45A H 0.274580 0.128431 0.380263 0.053 Uiso 1 1 calc R U . . .
H45B H 0.293088 0.195937 0.426604 0.053 Uiso 1 1 calc R U . . .
C46 C 0.4071(7) 0.2765(3) 0.3720(3) 0.0371(16) Uani 1 1 d . U . . .
H46 H 0.444256 0.299294 0.350563 0.045 Uiso 1 1 calc R U . . .
C47 C 0.4935(7) 0.2513(4) 0.4001(4) 0.049(2) Uani 1 1 d . U . . .
H47A H 0.522123 0.222320 0.371366 0.058 Uiso 1 1 calc R U . . .
H47B H 0.461325 0.227835 0.421970 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5864(8) 0.3053(4) 0.4387(4) 0.055(2) Uani 1 1 d . U . . .
H48A H 0.639385 0.288464 0.458392 0.065 Uiso 1 1 calc R U . . .
H48B H 0.623685 0.325509 0.415998 0.065 Uiso 1 1 calc R U . . .
C49 C 0.5454(9) 0.3539(4) 0.4814(4) 0.060(2) Uani 1 1 d . U . . .
H49A H 0.515753 0.335022 0.506976 0.072 Uiso 1 1 calc R U . . .
H49B H 0.606272 0.389067 0.503622 0.072 Uiso 1 1 calc R U . . .
C50 C 0.4583(8) 0.3779(4) 0.4527(4) 0.055(2) Uani 1 1 d . U . . .
H50A H 0.490606 0.400854 0.430541 0.067 Uiso 1 1 calc R U . . .
H50B H 0.430600 0.407445 0.481378 0.067 Uiso 1 1 calc R U . . .
C51 C 0.3640(8) 0.3257(4) 0.4146(4) 0.048(2) Uani 1 1 d . U . . .
H51A H 0.312635 0.343242 0.394676 0.057 Uiso 1 1 calc R U . . .
H51B H 0.325313 0.305831 0.437071 0.057 Uiso 1 1 calc R U . . .
C52 C 0.240(2) 0.2393(11) 0.2613(7) 0.031(3) Uani 0.538(4) 1 d . U P A 1
H52 H 0.194701 0.199812 0.232860 0.038 Uiso 0.538(4) 1 calc R U P A 1
C53 C 0.3266(11) 0.2597(7) 0.2328(6) 0.034(2) Uani 0.538(4) 1 d . U P A 1
H53A H 0.371201 0.228049 0.224057 0.041 Uiso 0.538(4) 1 calc R U P A 1
H53B H 0.374313 0.299555 0.257998 0.041 Uiso 0.538(4) 1 calc R U P A 1
C54 C 0.2739(14) 0.2680(8) 0.1780(6) 0.036(3) Uani 0.538(4) 1 d . U P A 1
H54A H 0.330977 0.284777 0.161420 0.044 Uiso 0.538(4) 1 calc R U P A 1
H54B H 0.233617 0.227095 0.150950 0.044 Uiso 0.538(4) 1 calc R U P A 1
C55 C 0.1969(12) 0.3127(7) 0.1901(6) 0.038(2) Uani 0.538(4) 1 d . U P A 1
H55A H 0.238620 0.354724 0.214236 0.045 Uiso 0.538(4) 1 calc R U P A 1
H55B H 0.161209 0.315856 0.154783 0.045 Uiso 0.538(4) 1 calc R U P A 1
C56 C 0.1122(12) 0.2906(7) 0.2184(6) 0.038(2) Uani 0.538(4) 1 d . U P A 1
H56A H 0.066602 0.250238 0.192795 0.046 Uiso 0.538(4) 1 calc R U P A 1
H56B H 0.065250 0.320990 0.226547 0.046 Uiso 0.538(4) 1 calc R U P A 1
C57 C 0.1618(12) 0.2827(7) 0.2723(6) 0.035(3) Uani 0.538(4) 1 d . U P A 1
H57A H 0.200532 0.323768 0.299680 0.042 Uiso 0.538(4) 1 calc R U P A 1
H57B H 0.103916 0.265305 0.288073 0.042 Uiso 0.538(4) 1 calc R U P A 1
C52A C 0.240(3) 0.2469(13) 0.2751(8) 0.030(3) Uani 0.462(4) 1 d . U P A 2
H52A H 0.173214 0.258905 0.286360 0.037 Uiso 0.462(4) 1 calc R U P A 2
C53A C 0.2111(13) 0.1979(7) 0.2163(6) 0.030(2) Uani 0.462(4) 1 d . U P A 2
H53C H 0.277736 0.185749 0.205844 0.035 Uiso 0.462(4) 1 calc R U P A 2
H53D H 0.162647 0.160389 0.216661 0.035 Uiso 0.462(4) 1 calc R U P A 2
C54A C 0.1556(14) 0.2210(8) 0.1725(7) 0.037(3) Uani 0.462(4) 1 d . U P A 2
H54C H 0.140284 0.188033 0.135403 0.045 Uiso 0.462(4) 1 calc R U P A 2
H54D H 0.086117 0.230400 0.181073 0.045 Uiso 0.462(4) 1 calc R U P A 2
C55A C 0.2272(17) 0.2791(10) 0.1714(8) 0.040(3) Uani 0.462(4) 1 d . U P A 2
H55C H 0.187857 0.295325 0.145067 0.048 Uiso 0.462(4) 1 calc R U P A 2
H55D H 0.292323 0.268198 0.157900 0.048 Uiso 0.462(4) 1 calc R U P A 2
C56A C 0.2616(14) 0.3298(8) 0.2286(7) 0.037(2) Uani 0.462(4) 1 d . U P A 2
H56C H 0.197271 0.344139 0.240399 0.045 Uiso 0.462(4) 1 calc R U P A 2
H56D H 0.311375 0.365803 0.226479 0.045 Uiso 0.462(4) 1 calc R U P A 2
C57A C 0.3184(14) 0.3060(8) 0.2725(7) 0.036(3) Uani 0.462(4) 1 d . U P A 2
H57C H 0.337460 0.339364 0.309487 0.043 Uiso 0.462(4) 1 calc R U P A 2
H57D H 0.385884 0.294546 0.262525 0.043 Uiso 0.462(4) 1 calc R U P A 2
Dy2 Dy 0.42979(3) 0.59592(2) 0.25724(2) 0.02960(10) Uani 1 1 d . . . . .
P3 P 0.57362(17) 0.48198(11) 0.18097(8) 0.0411(5) Uani 1 1 d . . . . .
P4 P 0.30100(16) 0.72230(9) 0.33142(8) 0.0349(5) Uani 1 1 d . . . . .
O5 O 0.4657(4) 0.6408(3) 0.1935(2) 0.0479(17) Uani 1 1 d . . . . .
O6 O 0.5869(4) 0.6404(2) 0.32168(17) 0.0273(11) Uani 1 1 d . . . . .
O7 O 0.5013(4) 0.5174(3) 0.2137(2) 0.0450(15) Uani 1 1 d . . . . .
O8 O 0.3519(4) 0.6690(2) 0.30415(18) 0.0315(11) Uani 1 1 d . . . . .
N8 N 0.2992(4) 0.5908(3) 0.1336(2) 0.0259(12) Uani 1 1 d . . . . .
N9 N 0.2835(4) 0.5661(3) 0.1752(2) 0.0261(12) Uani 1 1 d . . . . .
N10 N 0.2757(4) 0.5211(2) 0.2551(2) 0.0206(11) Uani 1 1 d . . . . .
N11 N 0.4438(4) 0.5615(3) 0.3381(2) 0.0226(11) Uani 1 1 d . . . . .
N12 N 0.5402(4) 0.5850(3) 0.3790(2) 0.0236(12) Uani 1 1 d . . . . .
N13 N 0.4874(5) 0.7186(3) 0.0369(3) 0.0368(15) Uani 1 1 d . . . . .
N14 N 0.9039(4) 0.7211(3) 0.4754(2) 0.0288(13) Uani 1 1 d . . . . .
H14 H 0.965591 0.741932 0.498437 0.035 Uiso 1 1 calc R U . . .
C61 C 0.3537(6) 0.6537(4) 0.0608(3) 0.0361(18) Uani 1 1 d . . . . .
H61 H 0.282229 0.629579 0.052050 0.043 Uiso 1 1 calc R U . . .
C62 C 0.3874(7) 0.6846(4) 0.0265(3) 0.0408(19) Uani 1 1 d . . . . .
H62 H 0.337564 0.681691 -0.005766 0.049 Uiso 1 1 calc R U . . .
C63 C 0.5586(7) 0.7214(4) 0.0815(3) 0.040(2) Uani 1 1 d . . . . .
H63 H 0.630919 0.743519 0.088031 0.048 Uiso 1 1 calc R U . . .
C64 C 0.5290(7) 0.6928(4) 0.1180(3) 0.042(2) Uani 1 1 d . . . . .
H64 H 0.579905 0.696871 0.150235 0.050 Uiso 1 1 calc R U . . .
C65 C 0.4250(6) 0.6582(3) 0.1077(3) 0.0304(16) Uani 1 1 d . . . . .
C66 C 0.3948(6) 0.6279(4) 0.1483(3) 0.0325(17) Uani 1 1 d . . . . .
C67 C 0.1068(6) 0.5047(4) 0.1164(3) 0.0346(17) Uani 1 1 d . . . . .
H67A H 0.089383 0.459074 0.101432 0.052 Uiso 1 1 calc R U . . .
H67B H 0.130884 0.520813 0.088409 0.052 Uiso 1 1 calc R U . . .
H67C H 0.042521 0.519872 0.125937 0.052 Uiso 1 1 calc R U . . .
C68 C 0.1949(5) 0.5267(3) 0.1675(2) 0.0220(13) Uani 1 1 d . . . . .
C69 C 0.1843(5) 0.5029(3) 0.2139(2) 0.0216(13) Uani 1 1 d . . . . .
C70 C 0.0891(5) 0.4659(3) 0.2147(3) 0.0244(14) Uani 1 1 d . . . . .
H70 H 0.028460 0.453845 0.184796 0.029 Uiso 1 1 calc R U . . .
C71 C 0.0840(5) 0.4469(3) 0.2602(3) 0.0250(14) Uani 1 1 d . . . . .
H71 H 0.018965 0.422476 0.262106 0.030 Uiso 1 1 calc R U . . .
C72 C 0.1750(5) 0.4640(3) 0.3030(2) 0.0233(14) Uani 1 1 d . . . . .
H72 H 0.173469 0.450538 0.334028 0.028 Uiso 1 1 calc R U . . .
C73 C 0.2677(5) 0.5010(3) 0.2994(2) 0.0186(12) Uani 1 1 d . . . . .
C74 C 0.3685(5) 0.5215(3) 0.3437(2) 0.0214(13) Uani 1 1 d . . . . .
C75 C 0.3752(6) 0.4969(4) 0.3910(3) 0.0358(18) Uani 1 1 d . . . . .
H75A H 0.367448 0.451611 0.376399 0.054 Uiso 1 1 calc R U . . .
H75B H 0.317165 0.506978 0.410737 0.054 Uiso 1 1 calc R U . . .
H75C H 0.445176 0.516062 0.416703 0.054 Uiso 1 1 calc R U . . .
C76 C 0.6051(5) 0.6250(3) 0.3653(2) 0.0234(14) Uani 1 1 d . . . . .
C77 C 0.7092(5) 0.6572(3) 0.4045(2) 0.0223(13) Uani 1 1 d . . . . .
C78 C 0.7749(6) 0.7033(3) 0.3936(3) 0.0334(16) Uani 1 1 d . . . . .
H78 H 0.753476 0.713635 0.361545 0.040 Uiso 1 1 calc R U . . .
C79 C 0.8729(6) 0.7343(4) 0.4303(3) 0.0349(17) Uani 1 1 d . . . . .
H79 H 0.918585 0.765759 0.422741 0.042 Uiso 1 1 calc R U . . .
C80 C 0.8426(6) 0.6765(4) 0.4862(3) 0.043(2) Uani 1 1 d . . . . .
H80 H 0.866521 0.667085 0.518514 0.051 Uiso 1 1 calc R U . . .
C81 C 0.7445(6) 0.6434(4) 0.4514(3) 0.0374(18) Uani 1 1 d . . . . .
H81 H 0.701786 0.611400 0.459657 0.045 Uiso 1 1 calc R U . . .
C82 C 0.6762(7) 0.5373(4) 0.1692(3) 0.048(2) Uani 1 1 d . U . . .
H82 H 0.636133 0.560010 0.148735 0.058 Uiso 1 1 calc R U . . .
C83 C 0.7475(8) 0.5880(5) 0.2226(4) 0.071(3) Uani 1 1 d . U . . .
H83A H 0.700912 0.607913 0.246826 0.085 Uiso 1 1 calc R U . . .
H83B H 0.793392 0.568433 0.243232 0.085 Uiso 1 1 calc R U . . .
C84 C 0.8192(9) 0.6375(6) 0.2079(5) 0.084(3) Uani 1 1 d . U . . .
H84A H 0.865925 0.668617 0.242480 0.101 Uiso 1 1 calc R U . . .
H84B H 0.773179 0.659399 0.190072 0.101 Uiso 1 1 calc R U . . .
C85 C 0.8907(9) 0.6080(6) 0.1682(5) 0.078(3) Uani 1 1 d . U . . .
H85A H 0.930800 0.640362 0.156650 0.094 Uiso 1 1 calc R U . . .
H85B H 0.943965 0.591310 0.187843 0.094 Uiso 1 1 calc R U . . .
C86 C 0.8213(7) 0.5554(5) 0.1166(4) 0.052(2) Uani 1 1 d . U . . .
H86A H 0.775611 0.573375 0.094183 0.063 Uiso 1 1 calc R U . . .
H86B H 0.869044 0.534847 0.093492 0.063 Uiso 1 1 calc R U . . .
C87 C 0.7497(7) 0.5073(4) 0.1316(3) 0.0455(19) Uani 1 1 d . U . . .
H87A H 0.795302 0.486532 0.151103 0.055 Uiso 1 1 calc R U . . .
H87B H 0.704595 0.475118 0.097193 0.055 Uiso 1 1 calc R U . . .
C88 C 0.4929(6) 0.4325(4) 0.1128(3) 0.0379(17) Uani 1 1 d . U . . .
H88 H 0.532859 0.400144 0.095646 0.046 Uiso 1 1 calc R U . . .
C89 C 0.4729(6) 0.4691(4) 0.0740(3) 0.0395(17) Uani 1 1 d . U . . .
H89A H 0.543049 0.488169 0.068433 0.047 Uiso 1 1 calc R U . . .
H89B H 0.437812 0.503207 0.091691 0.047 Uiso 1 1 calc R U . . .
C90 C 0.4018(7) 0.4284(4) 0.0175(3) 0.0460(19) Uani 1 1 d . U . . .
H90A H 0.386875 0.454904 -0.004972 0.055 Uiso 1 1 calc R U . . .
H90B H 0.441199 0.397874 -0.002460 0.055 Uiso 1 1 calc R U . . .
C91 C 0.2960(7) 0.3938(4) 0.0227(4) 0.0444(18) Uani 1 1 d . U . . .
H91A H 0.256170 0.364904 -0.014466 0.053 Uiso 1 1 calc R U . . .
H91B H 0.251353 0.423991 0.037196 0.053 Uiso 1 1 calc R U . . .
C92 C 0.3144(7) 0.3574(4) 0.0614(3) 0.0440(19) Uani 1 1 d . U . . .
H92A H 0.350867 0.323711 0.044454 0.053 Uiso 1 1 calc R U . . .
H92B H 0.243894 0.338020 0.066289 0.053 Uiso 1 1 calc R U . . .
C93 C 0.3831(7) 0.3992(4) 0.1179(3) 0.0455(19) Uani 1 1 d . U . . .
H93A H 0.395411 0.373716 0.141674 0.055 Uiso 1 1 calc R U . . .
H93B H 0.343703 0.430699 0.136214 0.055 Uiso 1 1 calc R U . . .
C94 C 0.6390(8) 0.4395(5) 0.2195(3) 0.055(2) Uani 1 1 d . U . . .
H94 H 0.708748 0.434391 0.207666 0.067 Uiso 1 1 calc R U . . .
C95 C 0.5719(8) 0.3740(5) 0.2102(4) 0.062(2) Uani 1 1 d . U . . .
H95A H 0.502413 0.378098 0.221766 0.074 Uiso 1 1 calc R U . . .
H95B H 0.555844 0.348696 0.170134 0.074 Uiso 1 1 calc R U . . .
C96 C 0.6328(10) 0.3405(6) 0.2435(4) 0.078(3) Uani 1 1 d . U . . .
H96A H 0.587628 0.299234 0.237435 0.094 Uiso 1 1 calc R U . . .
H96B H 0.700194 0.333938 0.230454 0.094 Uiso 1 1 calc R U . . .
C97 C 0.6598(11) 0.3792(7) 0.3053(4) 0.088(3) Uani 1 1 d . U . . .
H97A H 0.592172 0.382357 0.319082 0.106 Uiso 1 1 calc R U . . .
H97B H 0.701974 0.358109 0.326100 0.106 Uiso 1 1 calc R U . . .
C98 C 0.7241(10) 0.4437(7) 0.3159(4) 0.087(3) Uani 1 1 d . U . . .
H98A H 0.794713 0.440579 0.305356 0.104 Uiso 1 1 calc R U . . .
H98B H 0.737980 0.468229 0.356077 0.104 Uiso 1 1 calc R U . . .
C99 C 0.6646(9) 0.4775(6) 0.2828(4) 0.073(3) Uani 1 1 d . U . . .
H99A H 0.709850 0.519069 0.289870 0.088 Uiso 1 1 calc R U . . .
H99B H 0.596555 0.483570 0.295287 0.088 Uiso 1 1 calc R U . . .
C100 C 0.1909(6) 0.6944(4) 0.3605(3) 0.0370(17) Uani 1 1 d . U . . .
H100 H 0.152015 0.728866 0.373229 0.044 Uiso 1 1 calc R U . . .
C101 C 0.1099(6) 0.6384(4) 0.3165(4) 0.050(2) Uani 1 1 d . U . . .
H10A H 0.080328 0.650963 0.285150 0.060 Uiso 1 1 calc R U . . .
H10B H 0.148205 0.604777 0.301884 0.060 Uiso 1 1 calc R U . . .
C102 C 0.0171(7) 0.6135(5) 0.3396(4) 0.062(2) Uani 1 1 d . U . . .
H10C H -0.026854 0.645231 0.349713 0.074 Uiso 1 1 calc R U . . .
H10D H -0.029662 0.575906 0.310299 0.074 Uiso 1 1 calc R U . . .
C103 C 0.0557(8) 0.5973(4) 0.3894(4) 0.060(2) Uani 1 1 d . U . . .
H10E H 0.089189 0.560766 0.378136 0.072 Uiso 1 1 calc R U . . .
H10F H -0.006402 0.586035 0.405506 0.072 Uiso 1 1 calc R U . . .
C104 C 0.1376(8) 0.6517(4) 0.4329(4) 0.057(2) Uani 1 1 d . U . . .
H10G H 0.100850 0.685937 0.448119 0.068 Uiso 1 1 calc R U . . .
H10H H 0.166668 0.638455 0.463909 0.068 Uiso 1 1 calc R U . . .
C105 C 0.2304(7) 0.6760(4) 0.4100(4) 0.049(2) Uani 1 1 d . U . . .
H10I H 0.272339 0.643349 0.398618 0.058 Uiso 1 1 calc R U . . .
H10J H 0.279038 0.712565 0.439606 0.058 Uiso 1 1 calc R U . . .
C106 C 0.4034(7) 0.7844(4) 0.3853(4) 0.049(2) Uani 1 1 d . U . . .
H106 H 0.441955 0.807184 0.364275 0.059 Uiso 1 1 calc R U . . .
C107 C 0.4895(8) 0.7612(4) 0.4136(4) 0.062(2) Uani 1 1 d . U . . .
H10K H 0.517723 0.731700 0.385157 0.074 Uiso 1 1 calc R U . . .
H10L H 0.457713 0.738309 0.436044 0.074 Uiso 1 1 calc R U . . .
C108 C 0.5828(8) 0.8144(5) 0.4515(4) 0.064(3) Uani 1 1 d . U . . .
H10M H 0.621196 0.833807 0.428604 0.077 Uiso 1 1 calc R U . . .
H10N H 0.634736 0.797706 0.471968 0.077 Uiso 1 1 calc R U . . .
C109 C 0.5403(9) 0.8637(5) 0.4930(4) 0.067(3) Uani 1 1 d . U . . .
H10O H 0.511135 0.845697 0.519243 0.081 Uiso 1 1 calc R U . . .
H10P H 0.600734 0.899395 0.514830 0.081 Uiso 1 1 calc R U . . .
C110 C 0.4540(8) 0.8864(4) 0.4645(5) 0.064(2) Uani 1 1 d . U . . .
H11A H 0.486143 0.909853 0.442591 0.076 Uiso 1 1 calc R U . . .
H11B H 0.425029 0.915422 0.492914 0.076 Uiso 1 1 calc R U . . .
C111 C 0.3615(7) 0.8341(4) 0.4260(4) 0.0473(19) Uani 1 1 d . U . . .
H11C H 0.311467 0.851358 0.405039 0.057 Uiso 1 1 calc R U . . .
H11D H 0.320956 0.815081 0.448398 0.057 Uiso 1 1 calc R U . . .
C112 C 0.2533(14) 0.7418(9) 0.2682(8) 0.038(3) Uani 0.512(9) 1 d . U P B 1
H112 H 0.211468 0.701177 0.240026 0.046 Uiso 0.512(9) 1 calc R U P B 1
C113 C 0.3426(16) 0.7633(9) 0.2407(7) 0.040(3) Uani 0.512(9) 1 d . U P B 1
H11E H 0.391031 0.733482 0.234968 0.048 Uiso 0.512(9) 1 calc R U P B 1
H11F H 0.386036 0.804569 0.265443 0.048 Uiso 0.512(9) 1 calc R U P B 1
C114 C 0.2933(14) 0.7675(8) 0.1836(7) 0.044(3) Uani 0.512(9) 1 d . U P B 1
H11G H 0.351598 0.784529 0.167862 0.053 Uiso 0.512(9) 1 calc R U P B 1
H11H H 0.257162 0.725357 0.157308 0.053 Uiso 0.512(9) 1 calc R U P B 1
C115 C 0.2146(16) 0.8079(10) 0.1905(8) 0.047(3) Uani 0.512(9) 1 d . U P B 1
H11I H 0.181110 0.807828 0.153478 0.056 Uiso 0.512(9) 1 calc R U P B 1
H11J H 0.253155 0.851156 0.213048 0.056 Uiso 0.512(9) 1 calc R U P B 1
C116 C 0.1234(18) 0.7871(9) 0.2192(8) 0.045(3) Uani 0.512(9) 1 d . U P B 1
H11K H 0.075917 0.817405 0.225266 0.054 Uiso 0.512(9) 1 calc R U P B 1
H11L H 0.078814 0.745880 0.194899 0.054 Uiso 0.512(9) 1 calc R U P B 1
C117 C 0.1738(13) 0.7833(8) 0.2749(6) 0.038(3) Uani 0.512(9) 1 d . U P B 1
H11M H 0.210734 0.825559 0.300636 0.046 Uiso 0.512(9) 1 calc R U P B 1
H11N H 0.116196 0.767005 0.291425 0.046 Uiso 0.512(9) 1 calc R U P B 1
C12A C 0.2481(14) 0.7659(9) 0.2905(8) 0.035(3) Uani 0.488(9) 1 d . U P B 2
H12A H 0.234655 0.805113 0.316199 0.042 Uiso 0.488(9) 1 calc R U P B 2
C13A C 0.3401(17) 0.7830(10) 0.2620(8) 0.043(3) Uani 0.488(9) 1 d . U P B 2
H13A H 0.363532 0.744692 0.242463 0.052 Uiso 0.488(9) 1 calc R U P B 2
H13B H 0.402474 0.811325 0.290850 0.052 Uiso 0.488(9) 1 calc R U P B 2
C14A C 0.3057(15) 0.8148(9) 0.2200(7) 0.047(3) Uani 0.488(9) 1 d . U P B 2
H14A H 0.290763 0.855683 0.240077 0.056 Uiso 0.488(9) 1 calc R U P B 2
H14B H 0.365590 0.822222 0.201109 0.056 Uiso 0.488(9) 1 calc R U P B 2
C15A C 0.2047(17) 0.7744(10) 0.1763(8) 0.050(3) Uani 0.488(9) 1 d . U P B 2
H15D H 0.183131 0.795952 0.150303 0.060 Uiso 0.488(9) 1 calc R U P B 2
H15E H 0.220171 0.734282 0.154698 0.060 Uiso 0.488(9) 1 calc R U P B 2
C16A C 0.116(2) 0.7630(10) 0.2053(9) 0.047(3) Uani 0.488(9) 1 d . U P B 2
H16A H 0.050554 0.736570 0.177277 0.056 Uiso 0.488(9) 1 calc R U P B 2
H16B H 0.097794 0.803232 0.224760 0.056 Uiso 0.488(9) 1 calc R U P B 2
C17A C 0.1442(14) 0.7305(8) 0.2484(7) 0.039(3) Uani 0.488(9) 1 d . U P B 2
H17A H 0.084392 0.727289 0.268185 0.047 Uiso 0.488(9) 1 calc R U P B 2
H17B H 0.151776 0.687786 0.228403 0.047 Uiso 0.488(9) 1 calc R U P B 2
S1 S 0.88557(16) 0.81858(10) 0.08386(9) 0.0431(5) Uani 1 1 d . U . . .
O9 O 0.9561(6) 0.8170(3) 0.1311(3) 0.079(2) Uani 1 1 d . U . . .
O10 O 0.7862(5) 0.7732(3) 0.0651(2) 0.0469(14) Uani 1 1 d . U . . .
O11 O 0.8751(4) 0.8794(2) 0.0851(2) 0.0410(13) Uani 1 1 d . U . . .
C118 C 0.9518(18) 0.7930(12) 0.0210(9) 0.063(2) Uani 0.605(4) 1 d . U P C 1
F1 F 0.8800(9) 0.7927(6) -0.0258(5) 0.068(3) Uani 0.605(4) 1 d . U P C 1
F2 F 0.9624(9) 0.7362(6) 0.0080(5) 0.075(3) Uani 0.605(4) 1 d . U P C 1
F3 F 1.0427(9) 0.8307(6) 0.0260(5) 0.070(3) Uani 0.605(4) 1 d . U P C 1
C18A C 0.961(3) 0.7920(19) 0.0385(12) 0.064(2) Uani 0.395(4) 1 d . U P C 2
F1A F 0.9221(14) 0.7918(10) -0.0126(9) 0.069(3) Uani 0.395(4) 1 d . U P C 2
F2A F 0.9790(15) 0.7354(9) 0.0365(8) 0.072(3) Uani 0.395(4) 1 d . U P C 2
F3A F 1.0612(13) 0.8291(9) 0.0542(7) 0.066(3) Uani 0.395(4) 1 d . U P C 2
S2 S 1.0490(2) 0.87044(16) 0.38328(12) 0.0675(7) Uani 1 1 d . U . . .
C119 C 0.9536(12) 0.9072(8) 0.4210(7) 0.095(2) Uani 1 1 d . U . . .
O12 O 1.0525(5) 0.8175(3) 0.3996(3) 0.0602(16) Uani 1 1 d . U . . .
O13 O 1.1481(6) 0.9175(4) 0.4055(3) 0.083(2) Uani 1 1 d . U . . .
O14 O 1.0021(7) 0.8599(5) 0.3267(3) 0.090(2) Uani 1 1 d . U . . .
F4 F 0.9420(8) 0.9583(4) 0.4128(4) 0.126(3) Uani 1 1 d . U . . .
F5 F 0.9851(8) 0.9184(4) 0.4749(4) 0.117(2) Uani 1 1 d . U . . .
F6 F 0.8559(6) 0.8684(4) 0.4045(4) 0.109(2) Uani 1 1 d . U . . .
S3 S 1.0500(3) 0.3790(3) 0.3893(2) 0.0490(9) Uani 0.605(4) 1 d . U P C 1
C120 C 0.9720(19) 0.4150(11) 0.4369(10) 0.066(2) Uani 0.605(4) 1 d . U P C 1
O15 O 1.1536(10) 0.4210(6) 0.4122(6) 0.057(2) Uani 0.605(4) 1 d . U P C 1
O16 O 0.9938(9) 0.3789(6) 0.3374(5) 0.0574(19) Uani 0.605(4) 1 d . U P C 1
O17 O 1.0471(10) 0.3182(6) 0.3925(6) 0.048(2) Uani 0.605(4) 1 d . U P C 1
F7 F 0.8706(8) 0.3786(5) 0.4239(5) 0.073(2) Uani 0.605(4) 1 d . U P C 1
F8 F 0.9611(9) 0.4704(5) 0.4392(5) 0.079(2) Uani 0.605(4) 1 d . U P C 1
F9 F 1.0118(9) 0.4161(6) 0.4893(5) 0.077(2) Uani 0.605(4) 1 d . U P C 1
S3A S 1.0626(5) 0.3452(4) 0.3686(3) 0.0459(12) Uani 0.395(4) 1 d . U P C 2
C20A C 0.958(2) 0.3829(14) 0.3888(12) 0.0614(19) Uani 0.395(4) 1 d . U P C 2
O15A O 1.1608(16) 0.3925(9) 0.3994(9) 0.055(3) Uani 0.395(4) 1 d . U P C 2
O16A O 1.0463(13) 0.3339(8) 0.3090(7) 0.057(3) Uani 0.395(4) 1 d . U P C 2
O17A O 1.0507(16) 0.2913(9) 0.3852(9) 0.045(3) Uani 0.395(4) 1 d . U P C 2
F7A F 0.8600(13) 0.3440(9) 0.3636(8) 0.082(3) Uani 0.395(4) 1 d . U P C 2
F8A F 0.9607(12) 0.4354(7) 0.3771(7) 0.068(2) Uani 0.395(4) 1 d . U P C 2
F9A F 0.9642(17) 0.3965(9) 0.4444(9) 0.074(2) Uani 0.395(4) 1 d . U P C 2
S4 S 0.8247(3) 0.36364(19) 0.12547(15) 0.0346(8) Uani 0.538(4) 1 d . U P A 1
C121 C 0.8645(15) 0.2874(9) 0.1148(8) 0.0613(18) Uani 0.538(4) 1 d . U P A 1
O18 O 0.8849(9) 0.3930(5) 0.0964(5) 0.049(2) Uani 0.538(4) 1 d . U P A 1
O19 O 0.8522(10) 0.3953(6) 0.1844(5) 0.044(2) Uani 0.538(4) 1 d . U P A 1
O20 O 0.706(3) 0.3468(16) 0.1027(19) 0.036(3) Uani 0.538(4) 1 d . U P A 1
F10 F 0.8072(11) 0.2604(6) 0.1433(5) 0.075(3) Uani 0.538(4) 1 d . U P A 1
F11 F 0.9677(9) 0.2988(6) 0.1370(6) 0.082(3) Uani 0.538(4) 1 d . U P A 1
F12 F 0.8394(10) 0.2555(6) 0.0627(6) 0.081(2) Uani 0.538(4) 1 d . U P A 1
S4A S 0.8036(4) 0.3234(3) 0.1259(2) 0.0455(10) Uani 0.462(4) 1 d . U P A 2
C21A C 0.8886(17) 0.3178(11) 0.0787(9) 0.0590(19) Uani 0.462(4) 1 d . U P A 2
O18A O 0.7799(15) 0.2526(9) 0.1197(7) 0.070(3) Uani 0.462(4) 1 d . U P A 2
O19A O 0.717(3) 0.3411(19) 0.102(2) 0.037(3) Uani 0.462(4) 1 d . U P A 2
O20A O 0.8682(12) 0.3696(7) 0.1768(6) 0.044(2) Uani 0.462(4) 1 d . U P A 2
F10A F 0.9127(11) 0.3736(7) 0.0711(6) 0.072(3) Uani 0.462(4) 1 d . U P A 2
F11A F 0.8400(10) 0.2749(6) 0.0272(5) 0.067(3) Uani 0.462(4) 1 d . U P A 2
F12A F 0.9743(11) 0.2941(7) 0.0954(6) 0.080(3) Uani 0.462(4) 1 d . U P A 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
Dy1 O4 2.221(4) . ?
Dy1 O3 2.224(4) . ?
Dy1 O2 2.273(4) . ?
Dy1 O1 2.303(4) . ?
Dy1 N3 2.433(5) . ?
Dy1 N2 2.454(5) . ?
Dy1 N4 2.460(5) . ?
P1 O3 1.509(5) . ?
P1 C28 1.809(7) . ?
P1 C22 1.815(8) . ?
P1 C34 1.833(8) . ?
P2 O4 1.517(4) . ?
P2 C52A 1.74(3) . ?
P2 C40 1.814(8) . ?
P2 C46 1.837(8) . ?
P2 C52 1.91(2) . ?
O1 C6 1.273(7) . ?
O2 C16 1.267(7) . ?
N1 C6 1.323(8) . ?
N1 N2 1.411(7) . ?
N2 C8 1.287(8) . ?
N3 C13 1.352(8) . ?
N3 C9 1.379(8) . ?
N4 C14 1.290(8) . ?
N4 N5 1.396(7) . ?
N5 C16 1.312(8) . ?
N6 C2 1.335(9) . ?
N6 C3 1.339(9) . ?
N7 C20 1.326(10) . ?
N7 C19 1.328(9) . ?
C1 C2 1.376(9) . ?
C1 C5 1.391(9) . ?
C3 C4 1.379(10) . ?
C4 C5 1.381(9) . ?
C5 C6 1.497(9) . ?
C7 C8 1.507(8) . ?
C8 C9 1.485(9) . ?
C9 C10 1.385(9) . ?
C10 C11 1.380(9) . ?
C11 C12 1.387(9) . ?
C12 C13 1.385(9) . ?
C13 C14 1.493(9) . ?
C14 C15 1.498(9) . ?
C16 C17 1.503(8) . ?
C17 C18 1.361(10) . ?
C17 C21 1.389(9) . ?
C18 C19 1.389(9) . ?
C20 C21 1.374(10) . ?
C22 C23 1.545(10) . ?
C22 C27 1.553(11) . ?
C23 C24 1.525(14) . ?
C24 C25 1.528(14) . ?
C25 C26 1.511(13) . ?
C26 C27 1.524(12) . ?
C28 C33 1.532(9) . ?
C28 C29 1.546(10) . ?
C29 C30 1.527(9) . ?
C30 C31 1.514(11) . ?
C31 C32 1.512(12) . ?
C32 C33 1.522(10) . ?
C34 C39 1.443(14) . ?
C34 C35 1.466(12) . ?
C35 C36 1.506(13) . ?
C36 C37 1.448(17) . ?
C37 C38 1.558(16) . ?
C38 C39 1.527(14) . ?
C40 C45 1.530(12) . ?
C40 C41 1.535(10) . ?
C41 C42 1.513(11) . ?
C42 C43 1.511(13) . ?
C43 C44 1.517(12) . ?
C44 C45 1.525(11) . ?
C46 C47 1.526(12) . ?
C46 C51 1.551(10) . ?
C47 C48 1.544(11) . ?
C48 C49 1.528(13) . ?
C49 C50 1.522(14) . ?
C50 C51 1.529(12) . ?
C52 C53 1.52(3) . ?
C52 C57 1.52(3) . ?
C53 C54 1.560(19) . ?
C54 C55 1.53(2) . ?
C55 C56 1.51(2) . ?
C56 C57 1.524(18) . ?
C52A C53A 1.53(2) . ?
C52A C57A 1.59(3) . ?
C53A C54A 1.53(2) . ?
C54A C55A 1.52(3) . ?
C55A C56A 1.52(3) . ?
C56A C57A 1.55(2) . ?
Dy2 O8 2.221(5) . ?
Dy2 O7 2.225(6) . ?
Dy2 O5 2.276(5) . ?
Dy2 O6 2.277(4) . ?
Dy2 N10 2.399(5) . ?
Dy2 N9 2.451(5) . ?
Dy2 N11 2.457(5) . ?
P3 O7 1.512(6) . ?
P3 C94 1.814(11) . ?
P3 C82 1.818(9) . ?
P3 C88 1.823(8) . ?
P4 O8 1.512(6) . ?
P4 C12A 1.811(17) . ?
P4 C100 1.820(8) . ?
P4 C106 1.830(8) . ?
P4 C112 1.875(16) . ?
O5 C66 1.291(8) . ?
O6 C76 1.288(8) . ?
N8 C66 1.310(9) . ?
N8 N9 1.395(7) . ?
N9 C68 1.289(8) . ?
N10 C69 1.372(8) . ?
N10 C73 1.378(8) . ?
N11 C74 1.288(8) . ?
N11 N12 1.410(7) . ?
N12 C76 1.315(8) . ?
N13 C63 1.339(10) . ?
N13 C62 1.337(10) . ?
N14 C79 1.321(9) . ?
N14 C80 1.325(10) . ?
C61 C65 1.373(10) . ?
C61 C62 1.382(10) . ?
C63 C64 1.378(10) . ?
C64 C65 1.387(10) . ?
C65 C66 1.499(9) . ?
C67 C68 1.497(9) . ?
C68 C69 1.486(9) . ?
C69 C70 1.386(8) . ?
C70 C71 1.386(9) . ?
C71 C72 1.396(9) . ?
C72 C73 1.387(9) . ?
C73 C74 1.499(8) . ?
C74 C75 1.501(9) . ?
C76 C77 1.478(8) . ?
C77 C78 1.381(10) . ?
C77 C81 1.381(10) . ?
C78 C79 1.392(9) . ?
C80 C81 1.384(10) . ?
C82 C87 1.540(11) . ?
C82 C83 1.548(11) . ?
C83 C84 1.534(15) . ?
C84 C85 1.549(15) . ?
C85 C86 1.533(13) . ?
C86 C87 1.517(12) . ?
C88 C89 1.523(11) . ?
C88 C93 1.542(10) . ?
C89 C90 1.529(11) . ?
C90 C91 1.511(12) . ?
C91 C92 1.514(11) . ?
C92 C93 1.524(10) . ?
C94 C95 1.551(14) . ?
C94 C99 1.554(12) . ?
C95 C96 1.539(16) . ?
C96 C97 1.524(15) . ?
C97 C98 1.510(18) . ?
C98 C99 1.532(17) . ?
C100 C105 1.520(11) . ?
C100 C101 1.536(10) . ?
C101 C102 1.523(13) . ?
C102 C103 1.491(15) . ?
C103 C104 1.519(13) . ?
C104 C105 1.514(13) . ?
C106 C107 1.496(12) . ?
C106 C111 1.525(12) . ?
C107 C108 1.533(12) . ?
C108 C109 1.534(14) . ?
C109 C110 1.494(14) . ?
C110 C111 1.520(12) . ?
C112 C117 1.50(2) . ?
C112 C113 1.53(2) . ?
C113 C114 1.56(2) . ?
C114 C115 1.47(3) . ?
C115 C116 1.57(3) . ?
C116 C117 1.52(2) . ?
C12A C17A 1.52(2) . ?
C12A C13A 1.55(3) . ?
C13A C14A 1.55(3) . ?
C14A C15A 1.54(3) . ?
C15A C16A 1.49(3) . ?
C16A C17A 1.56(3) . ?
S1 O9 1.424(7) . ?
S1 O11 1.426(6) . ?
S1 O10 1.430(6) . ?
S1 C18A 1.67(4) . ?
S1 C118 1.92(2) . ?
C118 F2 1.29(3) . ?
C118 F3 1.31(3) . ?
C118 F1 1.41(2) . ?
C18A F1A 1.34(4) . ?
C18A F3A 1.35(4) . ?
C18A F2A 1.35(4) . ?
S2 O12 1.422(7) . ?
S2 O14 1.429(8) . ?
S2 O13 1.446(8) . ?
S2 C119 1.826(15) . ?
C119 F4 1.292(15) . ?
C119 F5 1.322(17) . ?
C119 F6 1.346(16) . ?
S3 O16 1.429(11) . ?
S3 O17 1.430(12) . ?
S3 O15 1.437(13) . ?
S3 C120 1.79(3) . ?
C120 F8 1.30(2) . ?
C120 F7 1.37(3) . ?
C120 F9 1.37(2) . ?
S3A O17A 1.434(18) . ?
S3A O16A 1.461(17) . ?
S3A O15A 1.47(2) . ?
S3A C20A 1.77(3) . ?
C20A F8A 1.34(3) . ?
C20A F7A 1.36(3) . ?
C20A F9A 1.36(3) . ?
S4 O18 1.399(13) . ?
S4 O19 1.432(13) . ?
S4 O20 1.49(3) . ?
S4 C121 1.86(2) . ?
C121 F11 1.31(2) . ?
C121 F12 1.28(2) . ?
C121 F10 1.33(2) . ?
S4A O20A 1.443(14) . ?
S4A O19A 1.38(4) . ?
S4A O18A 1.57(2) . ?
S4A C21A 1.74(2) . ?
C21A F10A 1.36(3) . ?
C21A F11A 1.37(2) . ?
C21A F12A 1.38(3) . ?

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
O4 Dy1 O3 175.28(16) . . ?
O4 Dy1 O2 89.04(15) . . ?
O3 Dy1 O2 87.75(15) . . ?
O4 Dy1 O1 94.42(17) . . ?
O3 Dy1 O1 89.55(18) . . ?
O2 Dy1 O1 100.11(15) . . ?
O4 Dy1 N3 88.03(16) . . ?
O3 Dy1 N3 91.38(17) . . ?
O2 Dy1 N3 130.05(16) . . ?
O1 Dy1 N3 129.84(15) . . ?
O4 Dy1 N2 92.42(15) . . ?
O3 Dy1 N2 91.55(16) . . ?
O2 Dy1 N2 165.39(17) . . ?
O1 Dy1 N2 65.29(16) . . ?
N3 Dy1 N2 64.55(17) . . ?
O4 Dy1 N4 88.13(16) . . ?
O3 Dy1 N4 87.38(17) . . ?
O2 Dy1 N4 65.15(16) . . ?
O1 Dy1 N4 165.03(16) . . ?
N3 Dy1 N4 64.92(16) . . ?
N2 Dy1 N4 129.42(17) . . ?
O3 P1 C28 108.4(3) . . ?
O3 P1 C22 108.5(3) . . ?
C28 P1 C22 107.9(3) . . ?
O3 P1 C34 110.1(4) . . ?
C28 P1 C34 111.8(4) . . ?
C22 P1 C34 110.0(5) . . ?
O4 P2 C52A 114.1(8) . . ?
O4 P2 C40 110.0(3) . . ?
C52A P2 C40 105.9(11) . . ?
O4 P2 C46 108.7(3) . . ?
C52A P2 C46 106.7(9) . . ?
C40 P2 C46 111.4(4) . . ?
O4 P2 C52 104.8(7) . . ?
C40 P2 C52 109.9(8) . . ?
C46 P2 C52 112.0(8) . . ?
C6 O1 Dy1 120.0(4) . . ?
C16 O2 Dy1 120.6(4) . . ?
P1 O3 Dy1 160.7(3) . . ?
P2 O4 Dy1 173.9(3) . . ?
C6 N1 N2 108.6(5) . . ?
C8 N2 N1 117.0(5) . . ?
C8 N2 Dy1 124.4(4) . . ?
N1 N2 Dy1 118.6(3) . . ?
C13 N3 C9 117.5(5) . . ?
C13 N3 Dy1 121.3(4) . . ?
C9 N3 Dy1 121.0(4) . . ?
C14 N4 N5 119.3(5) . . ?
C14 N4 Dy1 122.8(4) . . ?
N5 N4 Dy1 117.9(4) . . ?
C16 N5 N4 108.9(5) . . ?
C2 N6 C3 120.8(6) . . ?
C20 N7 C19 118.0(6) . . ?
C2 C1 C5 119.4(6) . . ?
N6 C2 C1 120.9(6) . . ?
N6 C3 C4 120.6(6) . . ?
C5 C4 C3 119.8(6) . . ?
C4 C5 C1 118.4(6) . . ?
C4 C5 C6 118.9(6) . . ?
C1 C5 C6 122.7(6) . . ?
O1 C6 N1 127.5(6) . . ?
O1 C6 C5 117.5(5) . . ?
N1 C6 C5 114.9(5) . . ?
N2 C8 C9 114.6(5) . . ?
N2 C8 C7 124.4(6) . . ?
C9 C8 C7 121.0(5) . . ?
N3 C9 C10 122.1(6) . . ?
N3 C9 C8 115.3(5) . . ?
C10 C9 C8 122.6(5) . . ?
C11 C10 C9 118.9(6) . . ?
C10 C11 C12 119.9(6) . . ?
C13 C12 C11 118.7(6) . . ?
N3 C13 C12 122.8(6) . . ?
N3 C13 C14 115.3(5) . . ?
C12 C13 C14 121.8(6) . . ?
N4 C14 C13 115.4(6) . . ?
N4 C14 C15 124.7(6) . . ?
C13 C14 C15 119.9(6) . . ?
O2 C16 N5 127.4(5) . . ?
O2 C16 C17 116.0(5) . . ?
N5 C16 C17 116.6(5) . . ?
C18 C17 C21 118.1(6) . . ?
C18 C17 C16 118.5(6) . . ?
C21 C17 C16 123.4(6) . . ?
C17 C18 C19 119.9(6) . . ?
N7 C19 C18 122.0(7) . . ?
N7 C20 C21 123.6(7) . . ?
C20 C21 C17 118.5(7) . . ?
C23 C22 C27 109.5(6) . . ?
C23 C22 P1 114.2(6) . . ?
C27 C22 P1 115.8(6) . . ?
C24 C23 C22 111.0(8) . . ?
C23 C24 C25 111.5(9) . . ?
C26 C25 C24 111.4(8) . . ?
C25 C26 C27 112.5(8) . . ?
C26 C27 C22 111.2(7) . . ?
C33 C28 C29 110.1(6) . . ?
C33 C28 P1 109.9(5) . . ?
C29 C28 P1 109.8(5) . . ?
C30 C29 C28 112.0(6) . . ?
C31 C30 C29 111.8(6) . . ?
C32 C31 C30 110.4(6) . . ?
C31 C32 C33 112.4(7) . . ?
C32 C33 C28 112.1(6) . . ?
C39 C34 C35 119.4(9) . . ?
C39 C34 P1 114.2(7) . . ?
C35 C34 P1 117.8(6) . . ?
C34 C35 C36 114.2(8) . . ?
C37 C36 C35 114.4(10) . . ?
C36 C37 C38 112.0(11) . . ?
C39 C38 C37 110.5(10) . . ?
C34 C39 C38 114.7(10) . . ?
C45 C40 C41 109.3(6) . . ?
C45 C40 P2 111.6(6) . . ?
C41 C40 P2 110.7(5) . . ?
C42 C41 C40 112.3(7) . . ?
C43 C42 C41 112.8(7) . . ?
C42 C43 C44 111.2(8) . . ?
C43 C44 C45 111.7(7) . . ?
C44 C45 C40 112.3(8) . . ?
C47 C46 C51 112.5(7) . . ?
C47 C46 P2 112.5(5) . . ?
C51 C46 P2 113.8(6) . . ?
C46 C47 C48 110.2(7) . . ?
C49 C48 C47 111.8(8) . . ?
C50 C49 C48 110.8(8) . . ?
C49 C50 C51 112.8(8) . . ?
C50 C51 C46 109.7(7) . . ?
C53 C52 C57 113.3(18) . . ?
C53 C52 P2 110.7(16) . . ?
C57 C52 P2 118.4(12) . . ?
C52 C53 C54 110.2(14) . . ?
C55 C54 C53 110.3(12) . . ?
C56 C55 C54 111.2(13) . . ?
C55 C56 C57 112.2(12) . . ?
C52 C57 C56 110.1(13) . . ?
C53A C52A C57A 107.1(17) . . ?
C53A C52A P2 108.1(17) . . ?
C57A C52A P2 112.8(18) . . ?
C54A C53A C52A 113.1(16) . . ?
C55A C54A C53A 110.3(14) . . ?
C54A C55A C56A 112.0(15) . . ?
C55A C56A C57A 111.6(15) . . ?
C56A C57A C52A 109.6(15) . . ?
O8 Dy2 O7 175.11(19) . . ?
O8 Dy2 O5 95.8(2) . . ?
O7 Dy2 O5 88.9(2) . . ?
O8 Dy2 O6 90.11(17) . . ?
O7 Dy2 O6 90.61(18) . . ?
O5 Dy2 O6 98.80(17) . . ?
O8 Dy2 N10 87.18(17) . . ?
O7 Dy2 N10 88.68(18) . . ?
O5 Dy2 N10 130.38(17) . . ?
O6 Dy2 N10 130.78(17) . . ?
O8 Dy2 N9 90.74(18) . . ?
O7 Dy2 N9 89.9(2) . . ?
O5 Dy2 N9 65.59(18) . . ?
O6 Dy2 N9 164.37(17) . . ?
N10 Dy2 N9 64.85(18) . . ?
O8 Dy2 N11 86.74(18) . . ?
O7 Dy2 N11 89.2(2) . . ?
O5 Dy2 N11 164.01(18) . . ?
O6 Dy2 N11 65.36(16) . . ?
N10 Dy2 N11 65.42(17) . . ?
N9 Dy2 N11 130.27(18) . . ?
O7 P3 C94 110.3(4) . . ?
O7 P3 C82 108.7(4) . . ?
C94 P3 C82 109.1(5) . . ?
O7 P3 C88 108.2(3) . . ?
C94 P3 C88 113.7(4) . . ?
C82 P3 C88 106.7(4) . . ?
O8 P4 C12A 119.1(7) . . ?
O8 P4 C100 109.8(3) . . ?
C12A P4 C100 106.5(6) . . ?
O8 P4 C106 109.7(3) . . ?
C12A P4 C106 100.3(7) . . ?
C100 P4 C106 111.0(4) . . ?
O8 P4 C112 98.2(7) . . ?
C100 P4 C112 113.0(6) . . ?
C106 P4 C112 114.3(7) . . ?
C66 O5 Dy2 119.7(4) . . ?
C76 O6 Dy2 120.6(4) . . ?
P3 O7 Dy2 160.5(4) . . ?
P4 O8 Dy2 173.6(3) . . ?
C66 N8 N9 109.0(5) . . ?
C68 N9 N8 118.3(5) . . ?
C68 N9 Dy2 123.3(4) . . ?
N8 N9 Dy2 118.3(4) . . ?
C69 N10 C73 115.7(5) . . ?
C69 N10 Dy2 122.1(4) . . ?
C73 N10 Dy2 121.5(4) . . ?
C74 N11 N12 118.8(5) . . ?
C74 N11 Dy2 122.9(4) . . ?
N12 N11 Dy2 118.3(4) . . ?
C76 N12 N11 108.7(5) . . ?
C63 N13 C62 118.9(6) . . ?
C79 N14 C80 120.3(6) . . ?
C65 C61 C62 119.1(7) . . ?
N13 C62 C61 122.4(7) . . ?
N13 C63 C64 121.3(7) . . ?
C63 C64 C65 120.0(7) . . ?
C61 C65 C64 118.3(7) . . ?
C61 C65 C66 122.9(6) . . ?
C64 C65 C66 118.8(6) . . ?
O5 C66 N8 127.3(6) . . ?
O5 C66 C65 116.7(6) . . ?
N8 C66 C65 115.9(6) . . ?
N9 C68 C69 115.0(5) . . ?
N9 C68 C67 124.6(6) . . ?
C69 C68 C67 120.4(5) . . ?
N10 C69 C70 123.8(6) . . ?
N10 C69 C68 114.3(5) . . ?
C70 C69 C68 121.8(6) . . ?
C71 C70 C69 118.7(6) . . ?
C70 C71 C72 119.6(6) . . ?
C73 C72 C71 118.6(6) . . ?
N10 C73 C72 123.5(6) . . ?
N10 C73 C74 114.6(5) . . ?
C72 C73 C74 121.8(5) . . ?
N11 C74 C73 115.0(5) . . ?
N11 C74 C75 124.9(6) . . ?
C73 C74 C75 120.1(5) . . ?
O6 C76 N12 126.9(6) . . ?
O6 C76 C77 116.0(6) . . ?
N12 C76 C77 117.1(6) . . ?
C78 C77 C81 118.3(6) . . ?
C78 C77 C76 118.3(6) . . ?
C81 C77 C76 123.4(6) . . ?
C77 C78 C79 119.1(7) . . ?
N14 C79 C78 121.5(7) . . ?
N14 C80 C81 121.4(7) . . ?
C80 C81 C77 119.4(7) . . ?
C87 C82 C83 108.9(7) . . ?
C87 C82 P3 114.4(6) . . ?
C83 C82 P3 115.0(6) . . ?
C84 C83 C82 110.6(9) . . ?
C83 C84 C85 111.4(10) . . ?
C86 C85 C84 110.6(8) . . ?
C87 C86 C85 112.2(8) . . ?
C86 C87 C82 111.3(8) . . ?
C89 C88 C93 108.8(7) . . ?
C89 C88 P3 112.2(6) . . ?
C93 C88 P3 110.9(5) . . ?
C88 C89 C90 112.5(7) . . ?
C91 C90 C89 112.3(7) . . ?
C90 C91 C92 111.2(7) . . ?
C91 C92 C93 111.4(7) . . ?
C92 C93 C88 111.8(7) . . ?
C95 C94 C99 108.0(8) . . ?
C95 C94 P3 114.3(7) . . ?
C99 C94 P3 110.0(8) . . ?
C96 C95 C94 111.4(8) . . ?
C97 C96 C95 110.2(11) . . ?
C98 C97 C96 111.1(10) . . ?
C97 C98 C99 111.7(10) . . ?
C98 C99 C94 110.8(10) . . ?
C105 C100 C101 108.7(7) . . ?
C105 C100 P4 112.4(6) . . ?
C101 C100 P4 111.2(6) . . ?
C102 C101 C100 112.6(7) . . ?
C103 C102 C101 112.3(8) . . ?
C102 C103 C104 110.9(8) . . ?
C105 C104 C103 112.8(8) . . ?
C104 C105 C100 111.7(8) . . ?
C107 C106 C111 112.8(8) . . ?
C107 C106 P4 113.7(6) . . ?
C111 C106 P4 116.2(6) . . ?
C106 C107 C108 112.0(8) . . ?
C107 C108 C109 110.5(8) . . ?
C110 C109 C108 111.8(9) . . ?
C109 C110 C111 113.2(8) . . ?
C110 C111 C106 111.0(8) . . ?
C117 C112 C113 111.8(14) . . ?
C117 C112 P4 114.7(13) . . ?
C113 C112 P4 115.3(11) . . ?
C112 C113 C114 110.7(15) . . ?
C115 C114 C113 110.4(15) . . ?
C114 C115 C116 113.1(16) . . ?
C117 C116 C115 109.7(16) . . ?
C112 C117 C116 111.4(15) . . ?
C17A C12A C13A 111.7(15) . . ?
C17A C12A P4 113.9(12) . . ?
C13A C12A P4 104.8(12) . . ?
C12A C13A C14A 112.5(16) . . ?
C15A C14A C13A 111.2(16) . . ?
C16A C15A C14A 108.9(16) . . ?
C15A C16A C17A 113.2(18) . . ?
C12A C17A C16A 112.1(15) . . ?
O9 S1 O11 114.8(4) . . ?
O9 S1 O10 115.4(4) . . ?
O11 S1 O10 114.5(4) . . ?
O9 S1 C18A 95.8(12) . . ?
O11 S1 C18A 108.7(15) . . ?
O10 S1 C18A 105.1(12) . . ?
O9 S1 C118 107.9(8) . . ?
O11 S1 C118 100.7(9) . . ?
O10 S1 C118 101.0(7) . . ?
F2 C118 F3 111.3(19) . . ?
F2 C118 F1 103.4(16) . . ?
F3 C118 F1 107.5(19) . . ?
F2 C118 S1 113.1(17) . . ?
F3 C118 S1 113.3(14) . . ?
F1 C118 S1 107.5(14) . . ?
F1A C18A F3A 105(3) . . ?
F1A C18A F2A 111(2) . . ?
F3A C18A F2A 104(3) . . ?
F1A C18A S1 113(2) . . ?
F3A C18A S1 111(2) . . ?
F2A C18A S1 112(3) . . ?
O12 S2 O14 117.8(6) . . ?
O12 S2 O13 113.1(5) . . ?
O14 S2 O13 114.3(5) . . ?
O12 S2 C119 103.2(5) . . ?
O14 S2 C119 102.9(7) . . ?
O13 S2 C119 103.0(7) . . ?
F4 C119 F5 109.7(15) . . ?
F4 C119 F6 107.7(12) . . ?
F5 C119 F6 106.8(12) . . ?
F4 C119 S2 112.5(10) . . ?
F5 C119 S2 110.0(10) . . ?
F6 C119 S2 109.9(12) . . ?
O16 S3 O17 114.1(8) . . ?
O16 S3 O15 116.3(7) . . ?
O17 S3 O15 114.4(8) . . ?
O16 S3 C120 102.6(9) . . ?
O17 S3 C120 106.1(9) . . ?
O15 S3 C120 101.1(10) . . ?
F8 C120 F7 107.1(18) . . ?
F8 C120 F9 109(2) . . ?
F7 C120 F9 103.1(15) . . ?
F8 C120 S3 116.2(14) . . ?
F7 C120 S3 109.7(17) . . ?
F9 C120 S3 110.6(15) . . ?
O17A S3A O16A 116.8(12) . . ?
O17A S3A O15A 113.6(12) . . ?
O16A S3A O15A 111.5(11) . . ?
O17A S3A C20A 106.5(12) . . ?
O16A S3A C20A 103.5(12) . . ?
O15A S3A C20A 103.3(13) . . ?
F8A C20A F7A 109(2) . . ?
F8A C20A F9A 109(2) . . ?
F7A C20A F9A 106(2) . . ?
F8A C20A S3A 113.3(18) . . ?
F7A C20A S3A 110(2) . . ?
F9A C20A S3A 109.6(18) . . ?
O18 S4 O19 113.3(8) . . ?
O18 S4 O20 114(2) . . ?
O19 S4 O20 113.0(18) . . ?
O18 S4 C121 105.9(9) . . ?
O19 S4 C121 104.9(8) . . ?
O20 S4 C121 104.4(14) . . ?
F11 C121 F12 114.4(18) . . ?
F11 C121 F10 109.5(18) . . ?
F12 C121 F10 111.2(16) . . ?
F11 C121 S4 107.7(13) . . ?
F12 C121 S4 108.5(15) . . ?
F10 C121 S4 105.0(14) . . ?
O20A S4A O19A 114.9(19) . . ?
O20A S4A O18A 120.3(10) . . ?
O19A S4A O18A 113.2(19) . . ?
O20A S4A C21A 104.0(10) . . ?
O19A S4A C21A 104(2) . . ?
O18A S4A C21A 96.6(11) . . ?
F10A C21A F11A 106.1(19) . . ?
F10A C21A F12A 116.9(18) . . ?
F11A C21A F12A 103.4(17) . . ?
F10A C21A S4A 109.1(15) . . ?
F11A C21A S4A 112.1(15) . . ?
F12A C21A S4A 109.2(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6 N13 0.88 1.80 2.677(8) 174.5 2_665 yes
C2 H2 S1 0.95 2.92 3.798(7) 153.9 2_665 yes
C2 H2 O10 0.95 2.42 3.208(9) 139.8 2_665 yes
C2 H2 O11 0.95 2.57 3.429(9) 151.0 2_665 yes
C3 H3 O20^a 0.95 2.25 3.15(4) 158.6 . yes
C3 H3 S4A^b 0.95 2.78 3.710(9) 165.2 . yes
C3 H3 O18A^b 0.95 2.47 3.186(19) 132.6 . yes
C3 H3 O19A^b 0.95 2.22 3.14(4) 163.7 . yes
C10 H10 O11 0.95 2.60 3.520(8) 163.5 1_445 yes
C12 H12 S2 0.95 3.01 3.851(7) 148.7 1_445 yes
C12 H12 O13 0.95 2.42 3.352(10) 168.6 1_445 yes
C12 H12 O14 0.95 2.66 3.252(10) 121.0 1_445 yes
C15 H15A O13 0.98 2.65 3.362(11) 130.2 1_445 yes
C19 H19 O17^a 0.95 2.31 3.214(14) 158.0 . yes
C19 H19 O17A^b 0.95 2.20 3.01(2) 143.1 . yes
C20 H20 O12 0.95 2.47 3.313(10) 147.3 2_766 yes
C23 H23A O2 0.99 2.54 3.525(10) 171.7 . yes
C40 H40 O17A^b 1.00 2.27 3.230(19) 161.4 1_455 yes
C47 H47A O2 0.99 2.54 3.512(9) 166.4 . yes
C51 H51A O15A^b 0.99 2.40 3.27(2) 145.3 1_455 yes
C53^a H53A^a O1 0.99 2.64 3.615(15) 166.8 . yes
C52A^b H52A^b O16A^b 1.00 2.56 3.48(4) 153.7 1_455 yes
N14 H14 N7 0.88 1.82 2.695(7) 171.2 2_766 yes
C62 H62 O20^a 0.95 2.34 3.19(5) 148.4 2_665 yes
C62 H62 O19A^b 0.95 2.35 3.23(5) 153.0 2_665 yes
C63 H63 O10 0.95 2.23 3.120(10) 155.7 . yes
C67 H67A F10A^b 0.98 2.60 3.367(14) 135.0 1_455 yes
C70 H70 S4^a 0.95 2.94 3.768(7) 146.2 1_455 yes
C70 H70 O18^a 0.95 2.56 3.480(13) 163.8 1_455 yes
C70 H70 O19^a 0.95 2.45 3.076(14) 123.7 1_455 yes
C70 H70 O20A^b 0.95 2.54 3.131(16) 120.5 1_455 yes
C72 H72 S3^a 0.95 2.94 3.779(7) 147.9 1_455 yes
C72 H72 O15^a 0.95 2.37 3.314(15) 174.2 1_455 yes
C72 H72 O16^a 0.95 2.65 3.219(12) 118.8 1_455 yes
C72 H72 O15A^b 0.95 2.48 3.41(2) 167.5 1_455 yes
C79 H79 O12 0.95 2.20 3.126(10) 163.2 . yes
C80 H80 O17^a 0.95 2.30 3.208(16) 159.3 2_766 yes
C80 H80 F9^a 0.95 2.64 3.200(14) 118.2 2_766 yes
C80 H80 O17A^b 0.95 2.38 3.21(2) 145.7 2_766 yes
C83 H83A O6 0.99 2.59 3.563(11) 166.1 . yes
C87 H87A S4^a 0.99 2.81 3.567(11) 133.6 . yes
C94 H94 S4^a 1.00 2.99 3.876(10) 148.4 . yes
C94 H94 O19^a 1.00 2.25 3.221(16) 162.9 . yes
C100 H100 O12 1.00 2.55 3.548(10) 176.2 1_455 yes
C107 H10K O6 0.99 2.61 3.583(11) 168.9 . yes
C113^a H11E^a O5 0.99 2.48 3.44(2) 161.4 . yes

_refine_diff_density_max         3.363
_refine_diff_density_min         -1.920
_refine_diff_density_rms         0.154

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2412825'
loop_
_audit_author_name
_audit_author_address
'Leokadiya Zorina'
;Osipyan Insitute of solid State Physics RAS
Russia
;
_audit_update_record             
;
2024-12-24 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT601_shelx               
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=        354 Ang**3
RESPONSE: No electron density peaks were detected in this empty volume.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These reflections are behind the beam stop.
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Dy2       1.67 eA-3  
RESPONSE: The crystal shows weak diffraction at high theta angles.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C57 H83 Dy N7 O4 P2, C57 H84 Dy N7 O4 P2, 3(C F3 O3 S)'
_chemical_formula_sum            'C117 H167 Dy2 F9 N14 O17 P4 S3'
_chemical_formula_weight         2757.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   44.0135(4)
_cell_length_b                   33.1845(3)
_cell_length_c                   18.0566(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.1764(7)
_cell_angle_gamma                90
_cell_volume                     26332.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    30023
_cell_measurement_theta_min      2.2340
_cell_measurement_theta_max      33.2150

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             11392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.300
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.752
_oxdiff_exptl_absorpt_empirical_full_max 1.368
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            62773
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.898
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24972
_reflns_number_gt                20672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+34.7096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24972
_refine_ls_number_parameters     1536
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.36399(2) 0.63470(2) 0.34717(2) 0.01565(6) Uani 1 1 d . . . . .
P1 P 0.38216(2) 0.63581(3) 0.14863(5) 0.0189(2) Uani 1 1 d . . . . .
P2 P 0.35113(2) 0.62774(3) 0.54827(5) 0.0187(2) Uani 1 1 d . . . . .
O1 O 0.35786(6) 0.56630(8) 0.34155(14) 0.0207(6) Uani 1 1 d . . . . .
O2 O 0.31549(6) 0.65565(8) 0.31652(14) 0.0214(6) Uani 1 1 d . . . . .
O3 O 0.37760(6) 0.63680(8) 0.23137(14) 0.0231(6) Uani 1 1 d . . . . .
O4 O 0.35487(7) 0.63314(8) 0.46591(14) 0.0234(6) Uani 1 1 d . . . . .
N1 N 0.40939(8) 0.55366(10) 0.36648(17) 0.0222(7) Uani 1 1 d . . . . .
N2 N 0.41114(7) 0.59567(10) 0.37051(16) 0.0189(7) Uani 1 1 d . . . . .
N3 N 0.41049(7) 0.67497(10) 0.37733(15) 0.0178(7) Uani 1 1 d . . . . .
N4 N 0.35712(7) 0.70804(10) 0.34730(16) 0.0187(7) Uani 1 1 d . . . . .
N5 N 0.32784(7) 0.72353(10) 0.33017(17) 0.0205(7) Uani 1 1 d . . . . .
N6 N 0.36463(7) 0.41535(10) 0.34491(16) 0.0223(7) Uani 1 1 d . . . . .
N7 N 0.21682(8) 0.72546(10) 0.24755(18) 0.0256(8) Uani 1 1 d . . . . .
C1 C 0.43776(9) 0.65651(12) 0.38681(19) 0.0203(8) Uani 1 1 d . . . . .
C2 C 0.46446(10) 0.67869(13) 0.4017(2) 0.0278(9) Uani 1 1 d . . . . .
H2 H 0.483626 0.665574 0.407493 0.033 Uiso 1 1 calc R U . . .
C3 C 0.46231(10) 0.72027(13) 0.4077(2) 0.0309(10) Uani 1 1 d . . . . .
H3 H 0.480115 0.735770 0.418959 0.037 Uiso 1 1 calc R U . . .
C4 C 0.43471(9) 0.73912(13) 0.3975(2) 0.0254(9) Uani 1 1 d . . . . .
H4 H 0.433227 0.767599 0.401227 0.030 Uiso 1 1 calc R U . . .
C5 C 0.40877(9) 0.71570(11) 0.38161(19) 0.0184(8) Uani 1 1 d . . . . .
C6 C 0.43766(9) 0.61194(13) 0.3810(2) 0.0233(9) Uani 1 1 d . . . . .
C7 C 0.37818(9) 0.73374(12) 0.36699(19) 0.0201(8) Uani 1 1 d . . . . .
C8 C 0.38077(9) 0.54288(12) 0.35190(19) 0.0187(8) Uani 1 1 d . . . . .
C9 C 0.30905(9) 0.69367(12) 0.31417(19) 0.0199(8) Uani 1 1 d . . . . .
C10 C 0.46690(10) 0.58881(14) 0.3874(3) 0.0391(11) Uani 1 1 d . . . . .
H10A H 0.462589 0.559927 0.382672 0.059 Uiso 1 1 calc R U . . .
H10B H 0.477296 0.594159 0.435806 0.059 Uiso 1 1 calc R U . . .
H10C H 0.479939 0.597223 0.347947 0.059 Uiso 1 1 calc R U . . .
C11 C 0.37355(10) 0.77795(13) 0.3742(2) 0.0326(10) Uani 1 1 d . . . . .
H11A H 0.352217 0.784552 0.361171 0.049 Uiso 1 1 calc R U . . .
H11B H 0.386665 0.792198 0.340751 0.049 Uiso 1 1 calc R U . . .
H11C H 0.378714 0.786231 0.425469 0.049 Uiso 1 1 calc R U . . .
C12 C 0.37560(9) 0.49838(12) 0.34908(19) 0.0197(8) Uani 1 1 d . . . . .
C13 C 0.34596(9) 0.48343(12) 0.34410(19) 0.0204(8) Uani 1 1 d . . . . .
H13 H 0.329062 0.501281 0.341688 0.024 Uiso 1 1 calc R U . . .
C14 C 0.34154(9) 0.44172(12) 0.3427(2) 0.0231(9) Uani 1 1 d . . . . .
H14 H 0.321304 0.431633 0.340087 0.028 Uiso 1 1 calc R U . . .
C15 C 0.39312(10) 0.42987(13) 0.3494(2) 0.0253(9) Uani 1 1 d . . . . .
H15 H 0.409633 0.411402 0.351427 0.030 Uiso 1 1 calc R U . . .
C16 C 0.39939(10) 0.47095(12) 0.3512(2) 0.0250(9) Uani 1 1 d . . . . .
H16 H 0.419860 0.480159 0.353964 0.030 Uiso 1 1 calc R U . . .
C17 C 0.27708(9) 0.70560(12) 0.29191(19) 0.0203(8) Uani 1 1 d . . . . .
C18 C 0.26974(10) 0.74384(12) 0.2655(2) 0.0269(9) Uani 1 1 d . . . . .
H18 H 0.284942 0.763977 0.262216 0.032 Uiso 1 1 calc R U . . .
C19 C 0.23942(10) 0.75191(13) 0.2440(2) 0.0295(10) Uani 1 1 d . . . . .
H19 H 0.234575 0.778078 0.225610 0.035 Uiso 1 1 calc R U . . .
C20 C 0.22442(9) 0.68885(13) 0.2731(2) 0.0264(9) Uani 1 1 d . . . . .
H20 H 0.208760 0.669308 0.276031 0.032 Uiso 1 1 calc R U . . .
C21 C 0.25380(9) 0.67776(12) 0.2956(2) 0.0237(9) Uani 1 1 d . . . . .
H21 H 0.257952 0.651275 0.313389 0.028 Uiso 1 1 calc R U . . .
C43 C 0.40389(9) 0.68000(12) 0.1235(2) 0.0231(9) Uani 1 1 d . . . . .
H43 H 0.408052 0.678376 0.069700 0.028 Uiso 1 1 calc R U . . .
C44 C 0.43458(10) 0.68060(14) 0.1700(2) 0.0313(10) Uani 1 1 d . . . . .
H44A H 0.446809 0.656819 0.157117 0.038 Uiso 1 1 calc R U . . .
H44B H 0.430629 0.678829 0.223349 0.038 Uiso 1 1 calc R U . . .
C45 C 0.45267(11) 0.71910(15) 0.1559(3) 0.0387(11) Uani 1 1 d . . . . .
H45A H 0.471398 0.719339 0.188936 0.046 Uiso 1 1 calc R U . . .
H45B H 0.458817 0.719141 0.104025 0.046 Uiso 1 1 calc R U . . .
C46 C 0.43435(12) 0.75661(15) 0.1696(3) 0.0431(12) Uani 1 1 d . . . . .
H46A H 0.446346 0.780739 0.157490 0.052 Uiso 1 1 calc R U . . .
H46B H 0.429877 0.758073 0.222633 0.052 Uiso 1 1 calc R U . . .
C47 C 0.40454(12) 0.75620(15) 0.1219(3) 0.0428(12) Uani 1 1 d . . . . .
H47A H 0.392610 0.780613 0.132522 0.051 Uiso 1 1 calc R U . . .
H47B H 0.409085 0.756783 0.068835 0.051 Uiso 1 1 calc R U . . .
C48 C 0.38574(10) 0.71879(13) 0.1372(2) 0.0325(10) Uani 1 1 d . . . . .
H48A H 0.366909 0.718940 0.104560 0.039 Uiso 1 1 calc R U . . .
H48B H 0.379804 0.719285 0.189293 0.039 Uiso 1 1 calc R U . . .
C49 C 0.34491(9) 0.63784(13) 0.1011(2) 0.0243(9) Uani 1 1 d . . . . .
H49 H 0.336286 0.664534 0.114794 0.029 Uiso 1 1 calc R U . . .
C50 C 0.34467(11) 0.63800(17) 0.0167(2) 0.0384(12) Uani 1 1 d . . . . .
H50A H 0.352738 0.612034 -0.000737 0.046 Uiso 1 1 calc R U . . .
H50B H 0.358090 0.659793 0.000201 0.046 Uiso 1 1 calc R U . . .
C51 C 0.31216(11) 0.64443(18) -0.0178(3) 0.0449(13) Uani 1 1 d . . . . .
H51A H 0.305123 0.671813 -0.005272 0.054 Uiso 1 1 calc R U . . .
H51B H 0.312461 0.642508 -0.072425 0.054 Uiso 1 1 calc R U . . .
C52 C 0.29013(10) 0.61371(14) 0.0098(2) 0.0307(10) Uani 1 1 d . . . . .
H52A H 0.295674 0.586607 -0.007913 0.037 Uiso 1 1 calc R U . . .
H52B H 0.269334 0.619977 -0.010662 0.037 Uiso 1 1 calc R U . . .
C53 C 0.29047(10) 0.61358(16) 0.0941(2) 0.0356(11) Uani 1 1 d . . . . .
H53A H 0.282785 0.639754 0.111554 0.043 Uiso 1 1 calc R U . . .
H53B H 0.276737 0.592153 0.110628 0.043 Uiso 1 1 calc R U . . .
C54 C 0.32243(10) 0.60644(16) 0.1282(2) 0.0363(11) Uani 1 1 d . . . . .
H54A H 0.329312 0.579129 0.114797 0.044 Uiso 1 1 calc R U . . .
H54B H 0.322083 0.607841 0.182931 0.044 Uiso 1 1 calc R U . . .
C55 C 0.40400(10) 0.59113(13) 0.1280(2) 0.0298(10) Uani 1 1 d . . . . .
H55 H 0.422689 0.593172 0.161882 0.036 Uiso 1 1 calc R U . . .
C56 C 0.41606(13) 0.58859(14) 0.0514(3) 0.0436(13) Uani 1 1 d . . . . .
H56A H 0.426763 0.613935 0.040246 0.052 Uiso 1 1 calc R U . . .
H56B H 0.398875 0.585283 0.014147 0.052 Uiso 1 1 calc R U . . .
C57 C 0.43801(16) 0.55299(17) 0.0463(4) 0.074(2) Uani 1 1 d . . . . .
H57A H 0.443511 0.549933 -0.005826 0.089 Uiso 1 1 calc R U . . .
H57B H 0.456892 0.558995 0.076640 0.089 Uiso 1 1 calc R U . . .
C58 C 0.42529(16) 0.51468(17) 0.0716(3) 0.0662(18) Uani 1 1 d . . . . .
H58A H 0.441273 0.493684 0.071935 0.079 Uiso 1 1 calc R U . . .
H58B H 0.408551 0.506187 0.036151 0.079 Uiso 1 1 calc R U . . .
C59 C 0.41335(17) 0.51782(16) 0.1480(3) 0.068(2) Uani 1 1 d . . . . .
H59A H 0.430356 0.523461 0.184761 0.081 Uiso 1 1 calc R U . . .
H59B H 0.403890 0.491959 0.161480 0.081 Uiso 1 1 calc R U . . .
C60 C 0.38951(14) 0.55206(15) 0.1496(3) 0.0485(14) Uani 1 1 d . . . . .
H60A H 0.372017 0.545847 0.114648 0.058 Uiso 1 1 calc R U . . .
H60B H 0.381920 0.554444 0.200045 0.058 Uiso 1 1 calc R U . . .
C61 C 0.33618(9) 0.57777(12) 0.5651(2) 0.0232(9) Uani 1 1 d . . . . .
H61 H 0.354165 0.559425 0.563813 0.028 Uiso 1 1 calc R U . . .
C62 C 0.31372(11) 0.56219(14) 0.5040(2) 0.0357(11) Uani 1 1 d . . . . .
H62A H 0.322587 0.565326 0.455135 0.043 Uiso 1 1 calc R U . . .
H62B H 0.294704 0.578131 0.503608 0.043 Uiso 1 1 calc R U . . .
C63 C 0.30667(12) 0.51790(14) 0.5174(3) 0.0389(12) Uani 1 1 d . . . . .
H63A H 0.291724 0.508232 0.478403 0.047 Uiso 1 1 calc R U . . .
H63B H 0.325489 0.501799 0.514277 0.047 Uiso 1 1 calc R U . . .
C64 C 0.29384(11) 0.51182(14) 0.5934(2) 0.0359(11) Uani 1 1 d . . . . .
H64A H 0.274063 0.525923 0.594929 0.043 Uiso 1 1 calc R U . . .
H64B H 0.290266 0.482741 0.601554 0.043 Uiso 1 1 calc R U . . .
C65 C 0.31537(12) 0.52775(15) 0.6541(2) 0.0409(12) Uani 1 1 d . . . . .
H65A H 0.334038 0.511043 0.656755 0.049 Uiso 1 1 calc R U . . .
H65B H 0.305734 0.525229 0.702163 0.049 Uiso 1 1 calc R U . . .
C66 C 0.32421(10) 0.57192(13) 0.6424(2) 0.0268(9) Uani 1 1 d . . . . .
H66A H 0.340098 0.579913 0.680577 0.032 Uiso 1 1 calc R U . . .
H66B H 0.306237 0.589374 0.647955 0.032 Uiso 1 1 calc R U . . .
C67 C 0.32661(9) 0.66734(12) 0.5810(2) 0.0218(8) Uani 1 1 d . . . . .
H67 H 0.324907 0.663983 0.635651 0.026 Uiso 1 1 calc R U . . .
C68 C 0.29442(10) 0.66497(13) 0.5428(2) 0.0289(9) Uani 1 1 d . . . . .
H68A H 0.295906 0.665878 0.488316 0.035 Uiso 1 1 calc R U . . .
H68B H 0.284828 0.639086 0.555548 0.035 Uiso 1 1 calc R U . . .
C69 C 0.27459(10) 0.69995(14) 0.5672(2) 0.0340(10) Uani 1 1 d . . . . .
H69A H 0.254435 0.698480 0.540153 0.041 Uiso 1 1 calc R U . . .
H69B H 0.271411 0.697363 0.620877 0.041 Uiso 1 1 calc R U . . .
C70 C 0.28896(11) 0.74041(13) 0.5527(2) 0.0337(10) Uani 1 1 d . . . . .
H70A H 0.275989 0.762149 0.571267 0.040 Uiso 1 1 calc R U . . .
H70B H 0.290344 0.744205 0.498597 0.040 Uiso 1 1 calc R U . . .
C71 C 0.32072(10) 0.74324(13) 0.5909(2) 0.0320(10) Uani 1 1 d . . . . .
H71A H 0.319102 0.742105 0.645302 0.038 Uiso 1 1 calc R U . . .
H71B H 0.330002 0.769405 0.578595 0.038 Uiso 1 1 calc R U . . .
C72 C 0.34113(10) 0.70902(12) 0.5667(2) 0.0257(9) Uani 1 1 d . . . . .
H72A H 0.361137 0.710797 0.594352 0.031 Uiso 1 1 calc R U . . .
H72B H 0.344512 0.711817 0.513172 0.031 Uiso 1 1 calc R U . . .
C73 C 0.38891(9) 0.63248(12) 0.5948(2) 0.0220(8) Uani 1 1 d . . . . .
H73 H 0.398438 0.656497 0.571960 0.026 Uiso 1 1 calc R U . . .
C74 C 0.40922(10) 0.59627(13) 0.5764(2) 0.0288(9) Uani 1 1 d . . . . .
H74A H 0.401298 0.571561 0.599246 0.035 Uiso 1 1 calc R U . . .
H74B H 0.408576 0.592234 0.522007 0.035 Uiso 1 1 calc R U . . .
C75 C 0.44209(10) 0.60334(14) 0.6053(2) 0.0345(10) Uani 1 1 d . . . . .
H75A H 0.454618 0.579532 0.594222 0.041 Uiso 1 1 calc R U . . .
H75B H 0.450527 0.626956 0.579917 0.041 Uiso 1 1 calc R U . . .
C76 C 0.44341(10) 0.61068(14) 0.6886(2) 0.0347(10) Uani 1 1 d . . . . .
H76A H 0.464708 0.615916 0.706473 0.042 Uiso 1 1 calc R U . . .
H76B H 0.436275 0.586326 0.714108 0.042 Uiso 1 1 calc R U . . .
C77 C 0.42358(10) 0.64655(14) 0.7073(2) 0.0311(10) Uani 1 1 d . . . . .
H77A H 0.424182 0.650193 0.761771 0.037 Uiso 1 1 calc R U . . .
H77B H 0.431809 0.671286 0.685205 0.037 Uiso 1 1 calc R U . . .
C78 C 0.39046(10) 0.64047(14) 0.6780(2) 0.0284(9) Uani 1 1 d . . . . .
H78A H 0.381488 0.617418 0.703851 0.034 Uiso 1 1 calc R U . . .
H78B H 0.378437 0.664840 0.688346 0.034 Uiso 1 1 calc R U . . .
Dy2 Dy 0.36938(2) 0.11572(2) 0.33874(2) 0.01371(6) Uani 1 1 d . . . . .
P3 P 0.38984(2) 0.11808(3) 0.14121(5) 0.0169(2) Uani 1 1 d . . . . .
P4 P 0.33479(2) 0.11624(3) 0.51806(5) 0.0165(2) Uani 1 1 d . . . . .
O5 O 0.32131(6) 0.09463(8) 0.30670(13) 0.0181(5) Uani 1 1 d . . . . .
O6 O 0.36315(6) 0.18372(8) 0.32745(13) 0.0192(6) Uani 1 1 d . . . . .
O7 O 0.38264(6) 0.11246(8) 0.22183(13) 0.0191(6) Uani 1 1 d . . . . .
O8 O 0.35693(6) 0.11656(8) 0.45690(13) 0.0183(6) Uani 1 1 d . . . . .
N8 N 0.33562(7) 0.02692(10) 0.30396(16) 0.0190(7) Uani 1 1 d . . . . .
N9 N 0.36386(7) 0.04259(10) 0.32995(15) 0.0172(7) Uani 1 1 d . . . . .
N10 N 0.41470(7) 0.07657(9) 0.38059(16) 0.0167(6) Uani 1 1 d . . . . .
N11 N 0.41307(7) 0.15552(9) 0.38677(16) 0.0162(6) Uani 1 1 d . . . . .
N12 N 0.40988(7) 0.19728(9) 0.38877(17) 0.0198(7) Uani 1 1 d . . . . .
N13 N 0.22562(8) 0.02631(11) 0.21094(19) 0.0296(8) Uani 1 1 d . . . . .
N14 N 0.36491(7) 0.33285(10) 0.34531(16) 0.0220(7) Uani 1 1 d . . . . .
H14N H 0.361293 0.358885 0.341786 0.026 Uiso 1 1 calc R U . . .
C22 C 0.43985(9) 0.09567(12) 0.4093(2) 0.0205(8) Uani 1 1 d . . . . .
C23 C 0.46564(9) 0.07393(13) 0.4342(2) 0.0271(9) Uani 1 1 d . . . . .
H23 H 0.483146 0.087549 0.454623 0.032 Uiso 1 1 calc R U . . .
C24 C 0.46536(10) 0.03228(13) 0.4288(2) 0.0293(10) Uani 1 1 d . . . . .
H24 H 0.482814 0.017179 0.445063 0.035 Uiso 1 1 calc R U . . .
C25 C 0.43944(9) 0.01258(12) 0.3995(2) 0.0246(9) Uani 1 1 d . . . . .
H25 H 0.438949 -0.015961 0.395576 0.029 Uiso 1 1 calc R U . . .
C26 C 0.41428(9) 0.03566(12) 0.3761(2) 0.0201(8) Uani 1 1 d . . . . .
C27 C 0.43831(9) 0.14042(12) 0.4133(2) 0.0238(9) Uani 1 1 d . . . . .
C28 C 0.38519(9) 0.01707(11) 0.3465(2) 0.0195(8) Uani 1 1 d . . . . .
C29 C 0.38328(8) 0.20774(11) 0.35630(19) 0.0155(7) Uani 1 1 d . . . . .
C30 C 0.31601(9) 0.05701(11) 0.29460(18) 0.0168(8) Uani 1 1 d . . . . .
C31 C 0.46422(11) 0.16431(15) 0.4463(3) 0.0484(14) Uani 1 1 d . . . . .
H31A H 0.461238 0.192830 0.433857 0.073 Uiso 1 1 calc R U . . .
H31B H 0.483222 0.154795 0.426522 0.073 Uiso 1 1 calc R U . . .
H31C H 0.465273 0.161057 0.500348 0.073 Uiso 1 1 calc R U . . .
C32 C 0.38257(11) -0.02741(13) 0.3405(3) 0.0388(11) Uani 1 1 d . . . . .
H32A H 0.361479 -0.034690 0.326127 0.058 Uiso 1 1 calc R U . . .
H32B H 0.388511 -0.039707 0.388444 0.058 Uiso 1 1 calc R U . . .
H32C H 0.395985 -0.037194 0.302834 0.058 Uiso 1 1 calc R U . . .
C33 C 0.37719(9) 0.25178(11) 0.35387(19) 0.0174(8) Uani 1 1 d . . . . .
C34 C 0.35043(9) 0.26570(12) 0.3161(2) 0.0196(8) Uani 1 1 d . . . . .
H34 H 0.336362 0.247228 0.293134 0.024 Uiso 1 1 calc R U . . .
C35 C 0.34491(9) 0.30676(12) 0.3128(2) 0.0220(8) Uani 1 1 d . . . . .
H35 H 0.326902 0.316568 0.287549 0.026 Uiso 1 1 calc R U . . .
C36 C 0.39026(9) 0.32005(12) 0.3830(2) 0.0228(8) Uani 1 1 d . . . . .
H36 H 0.403698 0.339101 0.406532 0.027 Uiso 1 1 calc R U . . .
C37 C 0.39694(9) 0.27959(12) 0.3878(2) 0.0227(8) Uani 1 1 d . . . . .
H37 H 0.414996 0.270751 0.414139 0.027 Uiso 1 1 calc R U . . .
C38 C 0.28465(9) 0.04560(11) 0.26672(18) 0.0176(8) Uani 1 1 d . . . . .
C39 C 0.27626(10) 0.00572(12) 0.2527(2) 0.0258(9) Uani 1 1 d . . . . .
H39 H 0.290393 -0.015633 0.261373 0.031 Uiso 1 1 calc R U . . .
C40 C 0.24643(10) -0.00203(13) 0.2253(2) 0.0305(10) Uani 1 1 d . . . . .
H40 H 0.240712 -0.029287 0.216545 0.037 Uiso 1 1 calc R U . . .
C41 C 0.23371(10) 0.06448(14) 0.2265(2) 0.0304(10) Uani 1 1 d . . . . .
H41 H 0.218989 0.085177 0.218290 0.037 Uiso 1 1 calc R U . . .
C42 C 0.26280(9) 0.07503(12) 0.2540(2) 0.0258(9) Uani 1 1 d . . . . .
H42 H 0.267616 0.102464 0.264141 0.031 Uiso 1 1 calc R U . . .
C79 C 0.35479(9) 0.12865(13) 0.0862(2) 0.0245(9) Uani 1 1 d . . . . .
H79 H 0.350796 0.157895 0.094838 0.029 Uiso 1 1 calc R U . . .
C80 C 0.32656(9) 0.10719(14) 0.1117(2) 0.0281(9) Uani 1 1 d . . . . .
H80A H 0.328167 0.077950 0.101773 0.034 Uiso 1 1 calc R U . . .
H80B H 0.325164 0.110935 0.165816 0.034 Uiso 1 1 calc R U . . .
C81 C 0.29796(10) 0.12396(12) 0.0710(2) 0.0245(9) Uani 1 1 d . . . . .
H81A H 0.280012 0.108686 0.086140 0.029 Uiso 1 1 calc R U . . .
H81B H 0.295264 0.152466 0.085409 0.029 Uiso 1 1 calc R U . . .
C82 C 0.29958(10) 0.12138(14) -0.0130(2) 0.0310(10) Uani 1 1 d . . . . .
H82A H 0.281558 0.134834 -0.037180 0.037 Uiso 1 1 calc R U . . .
H82B H 0.299211 0.092743 -0.028423 0.037 Uiso 1 1 calc R U . . .
C83 C 0.32838(10) 0.14124(15) -0.0385(2) 0.0335(10) Uani 1 1 d . . . . .
H83A H 0.327115 0.170667 -0.030182 0.040 Uiso 1 1 calc R U . . .
H83B H 0.329668 0.136736 -0.092478 0.040 Uiso 1 1 calc R U . . .
C84 C 0.35726(10) 0.12502(13) 0.0020(2) 0.0247(9) Uani 1 1 d . . . . .
H84A H 0.375114 0.140455 -0.013251 0.030 Uiso 1 1 calc R U . . .
H84B H 0.360188 0.096415 -0.011454 0.030 Uiso 1 1 calc R U . . .
C85 C 0.40840(9) 0.07357(12) 0.1076(2) 0.0236(9) Uani 1 1 d . . . . .
H85 H 0.411614 0.077551 0.053733 0.028 Uiso 1 1 calc R U . . .
C86 C 0.43968(10) 0.06730(14) 0.1481(2) 0.0313(10) Uani 1 1 d . . . . .
H86A H 0.452867 0.090767 0.139031 0.038 Uiso 1 1 calc R U . . .
H86B H 0.437231 0.065379 0.202114 0.038 Uiso 1 1 calc R U . . .
C87 C 0.45481(11) 0.02891(14) 0.1211(3) 0.0379(11) Uani 1 1 d . . . . .
H87A H 0.458925 0.032052 0.068061 0.045 Uiso 1 1 calc R U . . .
H87B H 0.474573 0.025193 0.149184 0.045 Uiso 1 1 calc R U . . .
C88 C 0.43545(11) -0.00821(14) 0.1303(3) 0.0388(11) Uani 1 1 d . . . . .
H88A H 0.432931 -0.013189 0.183688 0.047 Uiso 1 1 calc R U . . .
H88B H 0.445632 -0.031957 0.109618 0.047 Uiso 1 1 calc R U . . .
C89 C 0.40449(11) -0.00232(14) 0.0905(3) 0.0354(11) Uani 1 1 d . . . . .
H89A H 0.391591 -0.026052 0.099609 0.043 Uiso 1 1 calc R U . . .
H89B H 0.407040 -0.000653 0.036431 0.043 Uiso 1 1 calc R U . . .
C90 C 0.38841(9) 0.03556(12) 0.1155(2) 0.0272(9) Uani 1 1 d . . . . .
H90A H 0.383399 0.032461 0.168013 0.033 Uiso 1 1 calc R U . . .
H90B H 0.369099 0.038989 0.085396 0.033 Uiso 1 1 calc R U . . .
C91 C 0.41615(9) 0.16064(11) 0.1323(2) 0.0194(8) Uani 1 1 d . . . . .
H91 H 0.430655 0.153441 0.093648 0.023 Uiso 1 1 calc R U . . .
C92 C 0.40092(10) 0.20057(13) 0.1096(3) 0.0333(10) Uani 1 1 d . . . . .
H92A H 0.385969 0.207955 0.146273 0.040 Uiso 1 1 calc R U . . .
H92B H 0.389843 0.197398 0.060723 0.040 Uiso 1 1 calc R U . . .
C93 C 0.42466(11) 0.23445(14) 0.1051(3) 0.0392(11) Uani 1 1 d . . . . .
H93A H 0.438909 0.227901 0.066289 0.047 Uiso 1 1 calc R U . . .
H93B H 0.414297 0.260058 0.091282 0.047 Uiso 1 1 calc R U . . .
C94 C 0.44243(11) 0.23942(14) 0.1799(2) 0.0352(11) Uani 1 1 d . . . . .
H94A H 0.457869 0.260920 0.176142 0.042 Uiso 1 1 calc R U . . .
H94B H 0.428364 0.247463 0.218179 0.042 Uiso 1 1 calc R U . . .
C95 C 0.45790(10) 0.20033(15) 0.2021(3) 0.0377(11) Uani 1 1 d . . . . .
H95A H 0.469051 0.203717 0.250863 0.045 Uiso 1 1 calc R U . . .
H95B H 0.472854 0.193219 0.165260 0.045 Uiso 1 1 calc R U . . .
C96 C 0.43483(10) 0.16644(14) 0.2069(2) 0.0315(10) Uani 1 1 d . . . . .
H96A H 0.420828 0.172663 0.246434 0.038 Uiso 1 1 calc R U . . .
H96B H 0.445587 0.141061 0.220394 0.038 Uiso 1 1 calc R U . . .
C97 C 0.31037(9) 0.07252(11) 0.5069(2) 0.0198(8) Uani 1 1 d . . . . .
H97 H 0.299098 0.075442 0.457565 0.024 Uiso 1 1 calc R U . . .
C98 C 0.32857(9) 0.03304(12) 0.5038(2) 0.0237(9) Uani 1 1 d . . . . .
H98A H 0.344128 0.035556 0.466530 0.028 Uiso 1 1 calc R U . . .
H98B H 0.339187 0.027951 0.552683 0.028 Uiso 1 1 calc R U . . .
C99 C 0.30765(10) -0.00212(12) 0.4835(2) 0.0267(9) Uani 1 1 d . . . . .
H99A H 0.298471 0.001864 0.432753 0.032 Uiso 1 1 calc R U . . .
H99B H 0.319667 -0.027344 0.483848 0.032 Uiso 1 1 calc R U . . .
C100 C 0.28242(10) -0.00606(13) 0.5377(2) 0.0296(10) Uani 1 1 d . . . . .
H10D H 0.291405 -0.013665 0.587254 0.035 Uiso 1 1 calc R U . . .
H10E H 0.268204 -0.027695 0.520721 0.035 Uiso 1 1 calc R U . . .
C101 C 0.26496(10) 0.03339(12) 0.5437(2) 0.0277(9) Uani 1 1 d . . . . .
H10F H 0.249775 0.030571 0.581866 0.033 Uiso 1 1 calc R U . . .
H10G H 0.253868 0.039185 0.495728 0.033 Uiso 1 1 calc R U . . .
C102 C 0.28624(9) 0.06862(12) 0.5644(2) 0.0202(8) Uani 1 1 d . . . . .
H10H H 0.274362 0.093900 0.566154 0.024 Uiso 1 1 calc R U . . .
H10I H 0.296258 0.063974 0.614117 0.024 Uiso 1 1 calc R U . . .
C103 C 0.31118(9) 0.16092(11) 0.5134(2) 0.0194(8) Uani 1 1 d . . . . .
H103 H 0.298890 0.161614 0.558377 0.023 Uiso 1 1 calc R U . . .
C104 C 0.28904(9) 0.16082(12) 0.4436(2) 0.0217(8) Uani 1 1 d . . . . .
H10J H 0.300827 0.159616 0.398524 0.026 Uiso 1 1 calc R U . . .
H10K H 0.275872 0.136648 0.444228 0.026 Uiso 1 1 calc R U . . .
C105 C 0.26933(9) 0.19859(12) 0.4413(2) 0.0267(9) Uani 1 1 d . . . . .
H10L H 0.255945 0.198417 0.395382 0.032 Uiso 1 1 calc R U . . .
H10M H 0.256220 0.198427 0.484092 0.032 Uiso 1 1 calc R U . . .
C106 C 0.28862(10) 0.23707(13) 0.4435(2) 0.0279(9) Uani 1 1 d . . . . .
H10N H 0.275134 0.260870 0.445616 0.033 Uiso 1 1 calc R U . . .
H10O H 0.299878 0.238976 0.397676 0.033 Uiso 1 1 calc R U . . .
C107 C 0.31126(10) 0.23710(13) 0.5112(2) 0.0296(10) Uani 1 1 d . . . . .
H10P H 0.324393 0.261273 0.509602 0.036 Uiso 1 1 calc R U . . .
H10Q H 0.299947 0.238484 0.557046 0.036 Uiso 1 1 calc R U . . .
C108 C 0.33116(9) 0.19923(12) 0.5133(2) 0.0241(9) Uani 1 1 d . . . . .
H10R H 0.345040 0.199636 0.558317 0.029 Uiso 1 1 calc R U . . .
H10S H 0.343717 0.198872 0.469438 0.029 Uiso 1 1 calc R U . . .
C109 C 0.35552(9) 0.11282(12) 0.60868(19) 0.0192(8) Uani 1 1 d . . . . .
H109 H 0.354134 0.083951 0.623985 0.023 Uiso 1 1 calc R U . . .
C110 C 0.38944(10) 0.12153(13) 0.6041(2) 0.0263(9) Uani 1 1 d . . . . .
H11D H 0.392328 0.149919 0.589164 0.032 Uiso 1 1 calc R U . . .
H11E H 0.397969 0.103983 0.566090 0.032 Uiso 1 1 calc R U . . .
C111 C 0.40614(10) 0.11397(15) 0.6790(2) 0.0334(11) Uani 1 1 d . . . . .
H11F H 0.427750 0.121775 0.676096 0.040 Uiso 1 1 calc R U . . .
H11G H 0.405466 0.084820 0.690445 0.040 Uiso 1 1 calc R U . . .
C112 C 0.39232(10) 0.13758(15) 0.7418(2) 0.0334(10) Uani 1 1 d . . . . .
H11H H 0.402909 0.130172 0.789652 0.040 Uiso 1 1 calc R U . . .
H11I H 0.395315 0.166794 0.733847 0.040 Uiso 1 1 calc R U . . .
C113 C 0.35872(10) 0.12882(13) 0.7451(2) 0.0288(10) Uani 1 1 d . . . . .
H11J H 0.350152 0.145747 0.783936 0.035 Uiso 1 1 calc R U . . .
H11K H 0.355899 0.100230 0.758771 0.035 Uiso 1 1 calc R U . . .
C114 C 0.34150(9) 0.13720(13) 0.6704(2) 0.0234(9) Uani 1 1 d . . . . .
H11L H 0.319825 0.129732 0.673491 0.028 Uiso 1 1 calc R U . . .
H11M H 0.342523 0.166316 0.658855 0.028 Uiso 1 1 calc R U . . .
S1 S 0.26172(2) 0.36882(3) 0.29345(5) 0.0197(2) Uani 1 1 d . . . . .
O9 O 0.28516(7) 0.34836(9) 0.25513(15) 0.0288(7) Uani 1 1 d . . . . .
O10 O 0.24403(7) 0.34364(8) 0.33952(14) 0.0265(6) Uani 1 1 d . . . . .
O11 O 0.27095(7) 0.40690(8) 0.32570(15) 0.0283(6) Uani 1 1 d . . . . .
C115 C 0.23462(9) 0.38273(12) 0.2174(2) 0.0212(8) Uani 1 1 d . . . . .
F1 F 0.21235(5) 0.40592(8) 0.23978(13) 0.0313(6) Uani 1 1 d . . . . .
F2 F 0.22193(6) 0.34993(8) 0.18580(13) 0.0374(6) Uani 1 1 d . . . . .
F3 F 0.24819(6) 0.40317(8) 0.16434(12) 0.0360(6) Uani 1 1 d . . . . .
S2 S 0.46928(2) 0.34709(4) 0.43870(6) 0.0291(2) Uani 1 1 d . . . . .
O12 O 0.45211(7) 0.37077(9) 0.38436(17) 0.0362(8) Uani 1 1 d . . . . .
O13 O 0.49451(8) 0.36762(11) 0.47576(19) 0.0472(9) Uani 1 1 d . . . . .
O14 O 0.45094(7) 0.32328(11) 0.48568(16) 0.0419(8) Uani 1 1 d . . . . .
C116 C 0.48687(11) 0.30892(15) 0.3837(2) 0.0355(11) Uani 1 1 d . . . . .
F4 F 0.46614(7) 0.28609(9) 0.34639(16) 0.0523(8) Uani 1 1 d . . . . .
F5 F 0.50457(7) 0.32416(9) 0.33370(16) 0.0519(8) Uani 1 1 d . . . . .
F6 F 0.50400(8) 0.28375(10) 0.42606(17) 0.0645(9) Uani 1 1 d . . . . .
S3 S 0.54871(2) 0.12349(3) 0.56154(6) 0.0240(2) Uani 1 1 d . U . . .
O15 O 0.56781(9) 0.15826(11) 0.5668(2) 0.0587(11) Uani 1 1 d . U . . .
O16 O 0.53089(7) 0.12010(10) 0.49287(16) 0.0363(8) Uani 1 1 d . U . . .
O17 O 0.56375(10) 0.08826(11) 0.5870(2) 0.0624(11) Uani 1 1 d . U . . .
C117 C 0.5213(2) 0.1396(3) 0.6284(4) 0.0474(18) Uani 0.721(7) 1 d . U P A 1
F7 F 0.50903(13) 0.1752(2) 0.6096(3) 0.074(2) Uani 0.721(7) 1 d . U P A 1
F8 F 0.49790(15) 0.1147(3) 0.6288(3) 0.077(2) Uani 0.721(7) 1 d . U P A 1
F9 F 0.53379(14) 0.1427(3) 0.6957(3) 0.077(2) Uani 0.721(7) 1 d . U P A 1
C17A C 0.5200(6) 0.1147(9) 0.6290(12) 0.051(3) Uani 0.279(7) 1 d . U P A 2
F7A F 0.4984(4) 0.1434(8) 0.6209(9) 0.070(4) Uani 0.279(7) 1 d . U P A 2
F8A F 0.5066(4) 0.0787(7) 0.6214(8) 0.093(5) Uani 0.279(7) 1 d . U P A 2
F9A F 0.5320(4) 0.1134(6) 0.6982(7) 0.063(3) Uani 0.279(7) 1 d . U P A 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
Dy1 O4 2.204(3) . ?
Dy1 O3 2.208(3) . ?
Dy1 O2 2.284(3) . ?
Dy1 O1 2.287(3) . ?
Dy1 N4 2.452(3) . ?
Dy1 N2 2.463(3) . ?
Dy1 N3 2.480(3) . ?
P1 O3 1.519(3) . ?
P1 C49 1.809(4) . ?
P1 C43 1.822(4) . ?
P1 C55 1.817(4) . ?
P2 O4 1.516(3) . ?
P2 C61 1.816(4) . ?
P2 C67 1.820(4) . ?
P2 C73 1.828(4) . ?
O1 C8 1.279(5) . ?
O2 C9 1.293(5) . ?
N1 C8 1.322(5) . ?
N1 N2 1.398(4) . ?
N2 C6 1.290(5) . ?
N3 C1 1.350(5) . ?
N3 C5 1.356(5) . ?
N4 C7 1.295(5) . ?
N4 N5 1.406(4) . ?
N5 C9 1.312(5) . ?
N6 C14 1.340(5) . ?
N6 C15 1.342(5) . ?
N7 C19 1.331(5) . ?
N7 C20 1.336(5) . ?
C1 C2 1.400(6) . ?
C1 C6 1.483(6) . ?
C2 C3 1.387(6) . ?
C3 C4 1.370(6) . ?
C4 C5 1.398(5) . ?
C5 C7 1.484(6) . ?
C6 C10 1.497(6) . ?
C7 C11 1.488(6) . ?
C8 C12 1.494(5) . ?
C9 C17 1.495(5) . ?
C12 C16 1.386(6) . ?
C12 C13 1.394(5) . ?
C13 C14 1.398(6) . ?
C15 C16 1.391(6) . ?
C17 C18 1.387(6) . ?
C17 C21 1.384(6) . ?
C18 C19 1.395(6) . ?
C20 C21 1.383(6) . ?
C43 C48 1.542(6) . ?
C43 C44 1.551(6) . ?
C44 C45 1.534(6) . ?
C45 C46 1.511(7) . ?
C46 C47 1.529(7) . ?
C47 C48 1.526(6) . ?
C49 C50 1.524(5) . ?
C49 C54 1.536(6) . ?
C50 C51 1.544(6) . ?
C51 C52 1.510(6) . ?
C52 C53 1.521(6) . ?
C53 C54 1.523(6) . ?
C55 C56 1.511(6) . ?
C55 C60 1.506(6) . ?
C56 C57 1.532(7) . ?
C57 C58 1.472(8) . ?
C58 C59 1.507(7) . ?
C59 C60 1.548(7) . ?
C61 C62 1.530(6) . ?
C61 C66 1.531(5) . ?
C62 C63 1.524(6) . ?
C63 C64 1.526(6) . ?
C64 C65 1.505(6) . ?
C65 C66 1.534(6) . ?
C67 C68 1.543(6) . ?
C67 C72 1.551(5) . ?
C68 C69 1.532(6) . ?
C69 C70 1.514(6) . ?
C70 C71 1.527(6) . ?
C71 C72 1.527(6) . ?
C73 C78 1.523(5) . ?
C73 C74 1.544(6) . ?
C74 C75 1.529(6) . ?
C75 C76 1.522(6) . ?
C76 C77 1.525(6) . ?
C77 C78 1.537(6) . ?
Dy2 O7 2.224(2) . ?
Dy2 O8 2.232(2) . ?
Dy2 O5 2.273(2) . ?
Dy2 O6 2.281(3) . ?
Dy2 N9 2.443(3) . ?
Dy2 N11 2.451(3) . ?
Dy2 N10 2.464(3) . ?
P3 O7 1.518(3) . ?
P3 C85 1.809(4) . ?
P3 C79 1.822(4) . ?
P3 C91 1.839(4) . ?
P4 O8 1.513(3) . ?
P4 C97 1.810(4) . ?
P4 C103 1.810(4) . ?
P4 C109 1.832(4) . ?
O5 C30 1.286(4) . ?
O6 C29 1.281(4) . ?
N8 C30 1.324(5) . ?
N8 N9 1.404(4) . ?
N9 C28 1.287(5) . ?
N10 C22 1.353(5) . ?
N10 C26 1.360(5) . ?
N11 C27 1.287(5) . ?
N11 N12 1.394(4) . ?
N12 C29 1.326(5) . ?
N13 C41 1.341(5) . ?
N13 C40 1.328(6) . ?
N14 C36 1.343(5) . ?
N14 C35 1.346(5) . ?
C22 C23 1.398(5) . ?
C22 C27 1.488(6) . ?
C23 C24 1.385(6) . ?
C24 C25 1.393(6) . ?
C25 C26 1.393(5) . ?
C26 C28 1.493(5) . ?
C27 C31 1.486(6) . ?
C28 C32 1.484(6) . ?
C29 C33 1.486(5) . ?
C30 C38 1.492(5) . ?
C33 C37 1.387(5) . ?
C33 C34 1.406(5) . ?
C34 C35 1.385(6) . ?
C36 C37 1.376(6) . ?
C38 C42 1.381(6) . ?
C38 C39 1.393(5) . ?
C39 C40 1.401(6) . ?
C41 C42 1.393(6) . ?
C79 C80 1.525(6) . ?
C79 C84 1.535(5) . ?
C80 C81 1.528(6) . ?
C81 C82 1.525(6) . ?
C82 C83 1.522(6) . ?
C83 C84 1.530(6) . ?
C85 C90 1.549(6) . ?
C85 C86 1.536(6) . ?
C86 C87 1.529(6) . ?
C87 C88 1.513(6) . ?
C88 C89 1.518(6) . ?
C89 C90 1.524(6) . ?
C91 C92 1.531(6) . ?
C91 C96 1.552(5) . ?
C92 C93 1.540(6) . ?
C93 C94 1.531(6) . ?
C94 C95 1.509(7) . ?
C95 C96 1.521(6) . ?
C97 C102 1.531(5) . ?
C97 C98 1.538(5) . ?
C98 C99 1.519(6) . ?
C99 C100 1.526(6) . ?
C100 C101 1.525(6) . ?
C101 C102 1.531(5) . ?
C103 C108 1.546(5) . ?
C103 C104 1.550(5) . ?
C104 C105 1.523(5) . ?
C105 C106 1.533(6) . ?
C106 C107 1.534(6) . ?
C107 C108 1.531(6) . ?
C109 C114 1.535(5) . ?
C109 C110 1.527(6) . ?
C110 C111 1.524(5) . ?
C111 C112 1.531(6) . ?
C112 C113 1.511(6) . ?
C113 C114 1.535(5) . ?
S1 O10 1.438(3) . ?
S1 O9 1.443(3) . ?
S1 O11 1.440(3) . ?
S1 C115 1.828(4) . ?
C115 F1 1.327(5) . ?
C115 F2 1.337(5) . ?
C115 F3 1.341(4) . ?
S2 O14 1.439(3) . ?
S2 O13 1.436(3) . ?
S2 O12 1.438(3) . ?
S2 C116 1.809(5) . ?
C116 F5 1.325(5) . ?
C116 F6 1.337(5) . ?
C116 F4 1.339(5) . ?
S3 O17 1.408(4) . ?
S3 O15 1.428(4) . ?
S3 O16 1.434(3) . ?
S3 C17A 1.82(3) . ?
S3 C117 1.833(8) . ?
C117 F7 1.338(12) . ?
C117 F9 1.308(9) . ?
C117 F8 1.319(12) . ?
C17A F9A 1.33(3) . ?
C17A F7A 1.35(3) . ?
C17A F8A 1.34(3) . ?

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
O4 Dy1 O3 174.73(10) . . ?
O4 Dy1 O2 91.42(10) . . ?
O3 Dy1 O2 93.44(10) . . ?
O4 Dy1 O1 89.57(9) . . ?
O3 Dy1 O1 91.54(9) . . ?
O2 Dy1 O1 100.66(9) . . ?
O4 Dy1 N4 89.62(10) . . ?
O3 Dy1 N4 90.55(10) . . ?
O2 Dy1 N4 65.45(10) . . ?
O1 Dy1 N4 166.07(10) . . ?
O4 Dy1 N2 91.04(10) . . ?
O3 Dy1 N2 84.74(10) . . ?
O2 Dy1 N2 165.71(10) . . ?
O1 Dy1 N2 65.29(10) . . ?
N4 Dy1 N2 128.64(10) . . ?
O4 Dy1 N3 89.51(10) . . ?
O3 Dy1 N3 85.81(10) . . ?
O2 Dy1 N3 129.66(10) . . ?
O1 Dy1 N3 129.68(10) . . ?
N4 Dy1 N3 64.23(10) . . ?
N2 Dy1 N3 64.43(11) . . ?
O3 P1 C49 107.46(17) . . ?
O3 P1 C43 109.11(16) . . ?
C49 P1 C43 109.05(19) . . ?
O3 P1 C55 108.65(18) . . ?
C49 P1 C55 114.1(2) . . ?
C43 P1 C55 108.3(2) . . ?
O4 P2 C61 109.43(17) . . ?
O4 P2 C67 109.38(17) . . ?
C61 P2 C67 112.22(19) . . ?
O4 P2 C73 107.15(17) . . ?
C61 P2 C73 109.29(19) . . ?
C67 P2 C73 109.22(18) . . ?
C8 O1 Dy1 120.4(2) . . ?
C9 O2 Dy1 120.3(2) . . ?
P1 O3 Dy1 171.30(18) . . ?
P2 O4 Dy1 173.13(19) . . ?
C8 N1 N2 109.2(3) . . ?
C6 N2 N1 118.1(3) . . ?
C6 N2 Dy1 123.5(3) . . ?
N1 N2 Dy1 118.2(2) . . ?
C1 N3 C5 119.8(3) . . ?
C1 N3 Dy1 120.0(3) . . ?
C5 N3 Dy1 120.1(3) . . ?
C7 N4 N5 116.9(3) . . ?
C7 N4 Dy1 124.6(3) . . ?
N5 N4 Dy1 118.3(2) . . ?
C9 N5 N4 109.3(3) . . ?
C14 N6 C15 118.2(4) . . ?
C19 N7 C20 116.3(3) . . ?
N3 C1 C2 121.1(4) . . ?
N3 C1 C6 116.4(3) . . ?
C2 C1 C6 122.5(4) . . ?
C3 C2 C1 118.5(4) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 118.8(4) . . ?
N3 C5 C4 121.2(4) . . ?
N3 C5 C7 116.4(3) . . ?
C4 C5 C7 122.4(4) . . ?
N2 C6 C1 115.3(4) . . ?
N2 C6 C10 124.3(4) . . ?
C1 C6 C10 120.4(4) . . ?
N4 C7 C5 114.3(3) . . ?
N4 C7 C11 125.0(4) . . ?
C5 C7 C11 120.6(4) . . ?
O1 C8 N1 126.8(4) . . ?
O1 C8 C12 118.6(3) . . ?
N1 C8 C12 114.6(3) . . ?
O2 C9 N5 126.5(3) . . ?
O2 C9 C17 117.9(4) . . ?
N5 C9 C17 115.6(3) . . ?
C16 C12 C13 118.1(4) . . ?
C16 C12 C8 122.3(4) . . ?
C13 C12 C8 119.6(4) . . ?
C14 C13 C12 118.9(4) . . ?
N6 C14 C13 122.8(4) . . ?
N6 C15 C16 122.5(4) . . ?
C12 C16 C15 119.6(4) . . ?
C18 C17 C21 117.9(4) . . ?
C18 C17 C9 122.2(4) . . ?
C21 C17 C9 119.9(4) . . ?
C17 C18 C19 118.2(4) . . ?
N7 C19 C18 124.5(4) . . ?
N7 C20 C21 123.8(4) . . ?
C20 C21 C17 119.4(4) . . ?
C48 C43 C44 110.2(3) . . ?
C48 C43 P1 110.4(3) . . ?
C44 C43 P1 109.2(3) . . ?
C43 C44 C45 111.4(4) . . ?
C46 C45 C44 111.9(4) . . ?
C45 C46 C47 110.5(4) . . ?
C48 C47 C46 111.3(4) . . ?
C47 C48 C43 111.0(4) . . ?
C50 C49 C54 110.6(3) . . ?
C50 C49 P1 115.5(3) . . ?
C54 C49 P1 114.0(3) . . ?
C49 C50 C51 111.0(4) . . ?
C52 C51 C50 111.8(4) . . ?
C51 C52 C53 111.2(4) . . ?
C54 C53 C52 111.3(4) . . ?
C53 C54 C49 111.3(4) . . ?
C56 C55 C60 111.4(4) . . ?
C56 C55 P1 116.7(3) . . ?
C60 C55 P1 114.4(3) . . ?
C55 C56 C57 110.6(4) . . ?
C58 C57 C56 113.3(5) . . ?
C57 C58 C59 112.5(5) . . ?
C58 C59 C60 109.8(4) . . ?
C55 C60 C59 109.2(5) . . ?
C62 C61 C66 111.9(3) . . ?
C62 C61 P2 114.4(3) . . ?
C66 C61 P2 114.5(3) . . ?
C61 C62 C63 109.9(4) . . ?
C64 C63 C62 111.0(4) . . ?
C65 C64 C63 111.1(4) . . ?
C64 C65 C66 112.9(4) . . ?
C65 C66 C61 110.4(4) . . ?
C68 C67 C72 110.3(3) . . ?
C68 C67 P2 111.4(3) . . ?
C72 C67 P2 109.4(3) . . ?
C69 C68 C67 110.9(4) . . ?
C70 C69 C68 111.8(4) . . ?
C69 C70 C71 110.9(4) . . ?
C70 C71 C72 111.3(4) . . ?
C71 C72 C67 111.2(3) . . ?
C78 C73 C74 110.7(3) . . ?
C78 C73 P2 117.2(3) . . ?
C74 C73 P2 110.9(3) . . ?
C75 C74 C73 110.8(4) . . ?
C76 C75 C74 110.2(4) . . ?
C75 C76 C77 110.7(4) . . ?
C78 C77 C76 111.4(4) . . ?
C73 C78 C77 110.6(3) . . ?
O7 Dy2 O8 177.70(10) . . ?
O7 Dy2 O5 91.88(9) . . ?
O8 Dy2 O5 88.44(9) . . ?
O7 Dy2 O6 89.99(9) . . ?
O8 Dy2 O6 92.20(9) . . ?
O5 Dy2 O6 100.15(9) . . ?
O7 Dy2 N9 85.43(9) . . ?
O8 Dy2 N9 92.62(9) . . ?
O5 Dy2 N9 65.78(10) . . ?
O6 Dy2 N9 164.98(10) . . ?
O7 Dy2 N11 96.90(9) . . ?
O8 Dy2 N11 83.36(9) . . ?
O5 Dy2 N11 163.12(10) . . ?
O6 Dy2 N11 65.59(10) . . ?
N9 Dy2 N11 129.15(10) . . ?
O7 Dy2 N10 90.86(9) . . ?
O8 Dy2 N10 87.19(9) . . ?
O5 Dy2 N10 129.95(10) . . ?
O6 Dy2 N10 129.82(10) . . ?
N9 Dy2 N10 64.67(10) . . ?
N11 Dy2 N10 64.51(10) . . ?
O7 P3 C85 110.07(17) . . ?
O7 P3 C79 109.31(17) . . ?
C85 P3 C79 111.04(19) . . ?
O7 P3 C91 110.16(16) . . ?
C85 P3 C91 107.43(18) . . ?
C79 P3 C91 108.82(18) . . ?
O8 P4 C97 109.08(16) . . ?
O8 P4 C103 110.60(16) . . ?
C97 P4 C103 108.40(18) . . ?
O8 P4 C109 110.08(16) . . ?
C97 P4 C109 108.25(17) . . ?
C103 P4 C109 110.37(17) . . ?
C30 O5 Dy2 120.0(2) . . ?
C29 O6 Dy2 120.2(2) . . ?
P3 O7 Dy2 169.68(17) . . ?
P4 O8 Dy2 154.14(17) . . ?
C30 N8 N9 108.8(3) . . ?
C28 N9 N8 117.1(3) . . ?
C28 N9 Dy2 124.7(3) . . ?
N8 N9 Dy2 118.2(2) . . ?
C22 N10 C26 119.9(3) . . ?
C22 N10 Dy2 120.1(2) . . ?
C26 N10 Dy2 120.0(3) . . ?
C27 N11 N12 117.6(3) . . ?
C27 N11 Dy2 124.5(3) . . ?
N12 N11 Dy2 117.8(2) . . ?
C29 N12 N11 109.7(3) . . ?
C41 N13 C40 117.1(4) . . ?
C36 N14 C35 121.5(3) . . ?
N10 C22 C23 120.9(4) . . ?
N10 C22 C27 116.6(3) . . ?
C23 C22 C27 122.5(4) . . ?
C24 C23 C22 119.2(4) . . ?
C23 C24 C25 119.9(4) . . ?
C24 C25 C26 118.5(4) . . ?
N10 C26 C25 121.5(4) . . ?
N10 C26 C28 116.2(3) . . ?
C25 C26 C28 122.2(4) . . ?
N11 C27 C31 124.7(4) . . ?
N11 C27 C22 114.3(3) . . ?
C31 C27 C22 121.1(4) . . ?
N9 C28 C32 125.8(4) . . ?
N9 C28 C26 114.3(3) . . ?
C32 C28 C26 119.9(4) . . ?
O6 C29 N12 126.2(3) . . ?
O6 C29 C33 118.7(3) . . ?
N12 C29 C33 115.1(3) . . ?
O5 C30 N8 126.8(3) . . ?
O5 C30 C38 117.3(3) . . ?
N8 C30 C38 115.8(3) . . ?
C37 C33 C34 118.9(3) . . ?
C37 C33 C29 122.2(3) . . ?
C34 C33 C29 118.8(4) . . ?
C35 C34 C33 119.0(4) . . ?
N14 C35 C34 120.4(4) . . ?
N14 C36 C37 120.6(4) . . ?
C36 C37 C33 119.7(4) . . ?
C42 C38 C39 117.8(4) . . ?
C42 C38 C30 119.9(3) . . ?
C39 C38 C30 122.2(4) . . ?
C38 C39 C40 118.2(4) . . ?
N13 C40 C39 124.2(4) . . ?
N13 C41 C42 122.7(4) . . ?
C38 C42 C41 120.0(4) . . ?
C80 C79 C84 111.5(3) . . ?
C80 C79 P3 115.2(3) . . ?
C84 C79 P3 114.9(3) . . ?
C81 C80 C79 110.4(3) . . ?
C82 C81 C80 112.1(3) . . ?
C81 C82 C83 111.2(4) . . ?
C82 C83 C84 112.7(4) . . ?
C83 C84 C79 110.1(3) . . ?
C90 C85 C86 110.2(3) . . ?
C90 C85 P3 111.4(3) . . ?
C86 C85 P3 111.1(3) . . ?
C87 C86 C85 110.9(4) . . ?
C88 C87 C86 112.7(4) . . ?
C87 C88 C89 109.8(4) . . ?
C88 C89 C90 112.7(4) . . ?
C89 C90 C85 111.6(3) . . ?
C92 C91 C96 109.1(3) . . ?
C92 C91 P3 114.8(3) . . ?
C96 C91 P3 109.0(3) . . ?
C91 C92 C93 111.0(4) . . ?
C94 C93 C92 110.3(4) . . ?
C95 C94 C93 110.0(4) . . ?
C94 C95 C96 111.0(4) . . ?
C95 C96 C91 111.4(3) . . ?
C102 C97 C98 109.5(3) . . ?
C102 C97 P4 115.0(3) . . ?
C98 C97 P4 112.3(3) . . ?
C99 C98 C97 110.7(3) . . ?
C100 C99 C98 111.4(3) . . ?
C99 C100 C101 111.1(3) . . ?
C100 C101 C102 111.6(3) . . ?
C97 C102 C101 109.7(3) . . ?
C108 C103 C104 109.4(3) . . ?
C108 C103 P4 110.4(3) . . ?
C104 C103 P4 111.7(3) . . ?
C105 C104 C103 110.6(3) . . ?
C106 C105 C104 111.8(3) . . ?
C105 C106 C107 110.9(3) . . ?
C108 C107 C106 111.3(3) . . ?
C107 C108 C103 110.5(3) . . ?
C114 C109 C110 111.9(3) . . ?
C114 C109 P4 114.6(3) . . ?
C110 C109 P4 112.3(3) . . ?
C109 C110 C111 110.2(3) . . ?
C110 C111 C112 112.4(4) . . ?
C113 C112 C111 111.1(4) . . ?
C112 C113 C114 111.6(3) . . ?
C109 C114 C113 110.1(3) . . ?
O10 S1 O9 115.34(18) . . ?
O10 S1 O11 115.18(17) . . ?
O9 S1 O11 114.43(18) . . ?
O10 S1 C115 103.28(18) . . ?
O9 S1 C115 102.27(18) . . ?
O11 S1 C115 103.89(17) . . ?
F1 C115 F2 107.7(3) . . ?
F1 C115 F3 106.9(3) . . ?
F2 C115 F3 107.4(3) . . ?
F1 C115 S1 112.3(3) . . ?
F2 C115 S1 110.8(3) . . ?
F3 C115 S1 111.5(3) . . ?
O14 S2 O13 115.5(2) . . ?
O14 S2 O12 114.3(2) . . ?
O13 S2 O12 115.0(2) . . ?
O14 S2 C116 102.1(2) . . ?
O13 S2 C116 104.1(2) . . ?
O12 S2 C116 103.5(2) . . ?
F5 C116 F6 107.1(4) . . ?
F5 C116 F4 106.4(4) . . ?
F6 C116 F4 106.3(4) . . ?
F5 C116 S2 113.1(3) . . ?
F6 C116 S2 111.6(3) . . ?
F4 C116 S2 111.8(3) . . ?
O17 S3 O15 112.6(3) . . ?
O17 S3 O16 116.2(2) . . ?
O15 S3 O16 114.3(2) . . ?
O17 S3 C17A 88.8(9) . . ?
O15 S3 C17A 120.7(9) . . ?
O16 S3 C17A 101.5(8) . . ?
O17 S3 C117 109.9(4) . . ?
O15 S3 C117 97.4(4) . . ?
O16 S3 C117 104.2(3) . . ?
F7 C117 F9 107.9(8) . . ?
F7 C117 F8 104.4(8) . . ?
F9 C117 F8 109.4(7) . . ?
F7 C117 S3 111.2(6) . . ?
F9 C117 S3 112.1(6) . . ?
F8 C117 S3 111.4(7) . . ?
F9A C17A F7A 111.4(19) . . ?
F9A C17A F8A 102(2) . . ?
F7A C17A F8A 108(2) . . ?
F9A C17A S3 112.4(18) . . ?
F7A C17A S3 109.0(19) . . ?
F8A C17A S3 113.1(17) . . ?

_refine_diff_density_max         2.143
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_Dypyr2
_database_code_depnum_ccdc_archive 'CCDC 2412823'
loop_
_audit_author_name
_audit_author_address
'Leokadiya Zorina'
;Osipyan Insitute of solid State Physics RAS
Russia
;
_audit_update_record             
;
2024-12-24 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_Dypyr2              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......    O35 Check 
RESPONSE: Hydrogen atoms in crystallized water molecules O33, O34, O34A, 
O35, O36 were not found but included into chemical formula.
;
_vrf_PLAT430_Dypyr2              
;
PROBLEM: Short Inter D...A Contact  O11      ..O35      .    2.81 Ang.  
RESPONSE: Hydrogen atoms in crystallized water molecules O33, O34, O34A, 
O35, O36 were not found but several short O...O and O...N distances for
hydrogen bonding exist.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C75 H63 Dy N7 O5 P3, 2(Cl O4), C2 H6 O, 1.9(H2 O)'
_chemical_formula_sum            'C77 H72.80 Cl2 Dy N7 O15.90 P3'
_chemical_formula_weight         1676.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.80326(14)
_cell_length_b                   17.08518(16)
_cell_length_c                   31.8500(3)
_cell_angle_alpha                99.0853(8)
_cell_angle_beta                 94.0652(8)
_cell_angle_gamma                91.2834(8)
_cell_volume                     7394.02(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    44032
_cell_measurement_theta_min      2.1170
_cell_measurement_theta_max      31.1890

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.221
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.823
_oxdiff_exptl_absorpt_empirical_full_max 1.243
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_reflns_number            82579
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.626
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        27.100
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             32555
_reflns_number_gt                27209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+24.7527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32555
_refine_ls_number_parameters     1999
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.68320(2) 0.17143(2) 0.42339(2) 0.01165(4) Uani 1 1 d . . . . .
P1 P 0.41856(6) 0.20467(5) 0.39668(3) 0.01607(17) Uani 1 1 d . . . . .
P2 P 0.89739(6) 0.05285(5) 0.38264(3) 0.01479(16) Uani 1 1 d . . . . .
P3 P 0.86677(6) 0.32125(5) 0.47722(3) 0.01731(17) Uani 1 1 d . . . . .
N1 N 0.6545(2) 0.12396(17) 0.52160(9) 0.0189(6) Uani 1 1 d . . . . .
N2 N 0.6496(2) 0.08738(16) 0.47916(9) 0.0153(5) Uani 1 1 d . . . . .
N3 N 0.62156(19) 0.02993(15) 0.39788(9) 0.0136(5) Uani 1 1 d . . . . .
N4 N 0.64558(19) 0.13265(15) 0.34585(9) 0.0144(5) Uani 1 1 d . . . . .
N5 N 0.6571(2) 0.18893(16) 0.31940(9) 0.0164(6) Uani 1 1 d . . . . .
N6 N 0.6330(3) 0.3349(2) 0.64482(11) 0.0389(9) Uani 1 1 d . . . . .
H6N H 0.629033 0.362987 0.670271 0.047 Uiso 1 1 calc R U . . .
N7 N 0.7392(3) 0.44824(18) 0.27432(11) 0.0313(8) Uani 1 1 d . . . . .
O1 O 0.63884(17) 0.23793(13) 0.49072(7) 0.0189(5) Uani 1 1 d . . . . .
O2 O 0.71039(17) 0.26934(13) 0.38309(7) 0.0169(5) Uani 1 1 d . . . . .
O3 O 0.52331(16) 0.19685(14) 0.41115(7) 0.0181(5) Uani 1 1 d . . . . .
O4 O 0.81876(16) 0.10343(13) 0.40142(8) 0.0177(5) Uani 1 1 d . . . . .
O5 O 0.81654(17) 0.24234(13) 0.46177(8) 0.0190(5) Uani 1 1 d . . . . .
C1 C 0.6631(3) 0.2146(2) 0.60260(12) 0.0311(9) Uani 1 1 d . . . . .
H1 H 0.679670 0.160547 0.600339 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6577(3) 0.2595(3) 0.64194(13) 0.0348(9) Uani 1 1 d . . . . .
H2 H 0.671587 0.236938 0.667025 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6140(4) 0.3695(3) 0.61060(14) 0.0438(12) Uani 1 1 d . . . . .
H3 H 0.596287 0.423445 0.613982 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6201(3) 0.3272(2) 0.57026(13) 0.0344(10) Uani 1 1 d . . . . .
H4 H 0.607848 0.351919 0.545785 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6442(2) 0.2482(2) 0.56595(11) 0.0205(7) Uani 1 1 d . . . . .
C6 C 0.6470(2) 0.2012(2) 0.52225(11) 0.0166(7) Uani 1 1 d . . . . .
C7 C 0.6111(3) -0.0386(2) 0.50452(11) 0.0206(7) Uani 1 1 d . . . . .
H7A H 0.613647 -0.005462 0.532694 0.031 Uiso 1 1 calc R U . . .
H7B H 0.662392 -0.077374 0.504123 0.031 Uiso 1 1 calc R U . . .
H7C H 0.547613 -0.066411 0.498477 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6260(2) 0.01278(19) 0.47130(11) 0.0157(6) Uani 1 1 d . . . . .
C9 C 0.6092(2) -0.02108(18) 0.42563(11) 0.0150(6) Uani 1 1 d . . . . .
C10 C 0.5780(3) -0.0995(2) 0.41197(12) 0.0225(7) Uani 1 1 d . . . . .
H10 H 0.569159 -0.134252 0.432008 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5601(3) -0.1260(2) 0.36890(12) 0.0250(8) Uani 1 1 d . . . . .
H11 H 0.539232 -0.179459 0.358874 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5727(3) -0.07409(19) 0.34044(12) 0.0205(7) Uani 1 1 d . . . . .
H12 H 0.560079 -0.091174 0.310651 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6043(2) 0.00357(18) 0.35611(11) 0.0150(6) Uani 1 1 d . . . . .
C14 C 0.6196(2) 0.06184(19) 0.32712(11) 0.0158(6) Uani 1 1 d . . . . .
C15 C 0.6069(3) 0.0376(2) 0.28022(11) 0.0245(8) Uani 1 1 d . . . . .
H15A H 0.594651 0.084461 0.266630 0.037 Uiso 1 1 calc R U . . .
H15B H 0.551635 -0.000279 0.272997 0.037 Uiso 1 1 calc R U . . .
H15C H 0.665957 0.012775 0.270015 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6899(2) 0.25634(18) 0.34285(10) 0.0145(6) Uani 1 1 d . . . . .
C17 C 0.7059(3) 0.32296(19) 0.31834(11) 0.0179(7) Uani 1 1 d . . . . .
C18 C 0.7686(3) 0.3862(2) 0.33576(13) 0.0284(8) Uani 1 1 d . . . . .
H18 H 0.801292 0.387730 0.363174 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7828(3) 0.4468(2) 0.31264(14) 0.0346(10) Uani 1 1 d . . . . .
H19 H 0.826111 0.489776 0.324803 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6793(3) 0.3872(2) 0.25759(12) 0.0293(9) Uani 1 1 d . . . . .
H20 H 0.648273 0.387264 0.230004 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6600(3) 0.3238(2) 0.27813(12) 0.0246(8) Uani 1 1 d . . . . .
H21 H 0.616280 0.281757 0.265106 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4050(3) 0.2847(2) 0.36691(12) 0.0246(8) Uani 1 1 d . . . . .
C23 C 0.4776(3) 0.3440(2) 0.37323(15) 0.0335(10) Uani 1 1 d . . . . .
H23 H 0.532629 0.340432 0.392447 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4702(4) 0.4082(3) 0.35166(18) 0.0496(14) Uani 1 1 d . . . . .
H24 H 0.520363 0.448177 0.355603 0.060 Uiso 1 1 calc R U . . .
C25 C 0.3891(5) 0.4134(3) 0.32434(17) 0.0549(15) Uani 1 1 d . . . . .
H25 H 0.383547 0.457627 0.309697 0.066 Uiso 1 1 calc R U . . .
C26 C 0.3159(4) 0.3552(3) 0.31803(17) 0.0550(15) Uani 1 1 d . . . . .
H26 H 0.260410 0.359649 0.299234 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3235(3) 0.2900(3) 0.33919(14) 0.0380(10) Uani 1 1 d . . . . .
H27 H 0.273659 0.249682 0.334790 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3669(2) 0.1162(2) 0.36391(11) 0.0196(7) Uani 1 1 d . . . . .
C29 C 0.3861(3) 0.1002(2) 0.32131(12) 0.0256(8) Uani 1 1 d . . . . .
H29 H 0.421111 0.138282 0.309021 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3545(3) 0.0292(3) 0.29669(13) 0.0312(9) Uani 1 1 d . . . . .
H30 H 0.367588 0.018722 0.267492 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3039(3) -0.0270(2) 0.31423(14) 0.0311(9) Uani 1 1 d . . . . .
H31 H 0.282978 -0.075984 0.297195 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2838(3) -0.0116(2) 0.35657(13) 0.0266(8) Uani 1 1 d . . . . .
H32 H 0.248623 -0.049920 0.368601 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3149(3) 0.0598(2) 0.38155(12) 0.0224(7) Uani 1 1 d . . . . .
H33 H 0.300781 0.070369 0.410630 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3512(2) 0.2275(2) 0.44296(11) 0.0195(7) Uani 1 1 d . . . . .
C35 C 0.2501(3) 0.2287(2) 0.44085(13) 0.0283(8) Uani 1 1 d . . . . .
H35 H 0.213216 0.216175 0.414174 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2038(3) 0.2485(3) 0.47816(14) 0.0353(10) Uani 1 1 d . . . . .
H36 H 0.134875 0.248958 0.476971 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2567(3) 0.2673(2) 0.51689(13) 0.0319(9) Uani 1 1 d . . . . .
H37 H 0.224179 0.280615 0.542236 0.038 Uiso 1 1 calc R U . . .
C38 C 0.3568(3) 0.2670(2) 0.51895(13) 0.0294(8) Uani 1 1 d . . . . .
H38 H 0.393173 0.280283 0.545708 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4046(3) 0.2473(2) 0.48210(12) 0.0221(7) Uani 1 1 d . . . . .
H39 H 0.473570 0.247320 0.483537 0.027 Uiso 1 1 calc R U . . .
C40 C 0.8530(2) -0.04402(19) 0.35803(11) 0.0174(7) Uani 1 1 d . . . . .
C41 C 0.8265(3) -0.0997(2) 0.38333(12) 0.0215(7) Uani 1 1 d . . . . .
H41 H 0.835499 -0.087194 0.413516 0.026 Uiso 1 1 calc R U . . .
C42 C 0.7873(3) -0.1729(2) 0.36435(13) 0.0264(8) Uani 1 1 d . . . . .
H42 H 0.768425 -0.210459 0.381526 0.032 Uiso 1 1 calc R U . . .
C43 C 0.7754(3) -0.1917(2) 0.32039(14) 0.0320(9) Uani 1 1 d . . . . .
H43 H 0.749698 -0.242532 0.307478 0.038 Uiso 1 1 calc R U . . .
C44 C 0.8007(3) -0.1371(2) 0.29529(14) 0.0358(10) Uani 1 1 d . . . . .
H44 H 0.791576 -0.149922 0.265118 0.043 Uiso 1 1 calc R U . . .
C45 C 0.8395(3) -0.0631(2) 0.31410(12) 0.0272(8) Uani 1 1 d . . . . .
H45 H 0.857027 -0.025499 0.296722 0.033 Uiso 1 1 calc R U . . .
C46 C 0.9550(2) 0.09690(19) 0.34244(11) 0.0180(7) Uani 1 1 d . . . . .
C47 C 0.9005(3) 0.1449(2) 0.31866(13) 0.0262(8) Uani 1 1 d . . . . .
H47 H 0.834712 0.154513 0.324084 0.031 Uiso 1 1 calc R U . . .
C48 C 0.9426(3) 0.1783(3) 0.28717(13) 0.0330(9) Uani 1 1 d . . . . .
H48 H 0.905376 0.210880 0.271059 0.040 Uiso 1 1 calc R U . . .
C49 C 1.0377(3) 0.1649(2) 0.27905(12) 0.0307(9) Uani 1 1 d . . . . .
H49 H 1.066127 0.188433 0.257550 0.037 Uiso 1 1 calc R U . . .
C50 C 1.0921(3) 0.1172(2) 0.30210(13) 0.0279(8) Uani 1 1 d . . . . .
H50 H 1.157784 0.107745 0.296388 0.033 Uiso 1 1 calc R U . . .
C51 C 1.0505(3) 0.0829(2) 0.33379(12) 0.0236(8) Uani 1 1 d . . . . .
H51 H 1.087941 0.049780 0.349498 0.028 Uiso 1 1 calc R U . . .
C52 C 0.9893(2) 0.04049(19) 0.42357(11) 0.0169(7) Uani 1 1 d . . . . .
C53 C 1.0562(3) -0.0202(2) 0.41786(13) 0.0235(8) Uani 1 1 d . . . . .
H53 H 1.052899 -0.056753 0.391992 0.028 Uiso 1 1 calc R U . . .
C54 C 1.1266(3) -0.0265(2) 0.44990(13) 0.0284(9) Uani 1 1 d . . . . .
H54 H 1.172334 -0.067304 0.446141 0.034 Uiso 1 1 calc R U . . .
C55 C 1.1307(3) 0.0272(2) 0.48787(13) 0.0276(8) Uani 1 1 d . . . . .
H55 H 1.178873 0.022326 0.510043 0.033 Uiso 1 1 calc R U . . .
C56 C 1.0655(3) 0.0874(2) 0.49360(12) 0.0256(8) Uani 1 1 d . . . . .
H56 H 1.069407 0.124183 0.519403 0.031 Uiso 1 1 calc R U . . .
C57 C 0.9940(2) 0.0938(2) 0.46146(11) 0.0197(7) Uani 1 1 d . . . . .
H57 H 0.948484 0.134741 0.465393 0.024 Uiso 1 1 calc R U . . .
C58 C 0.7876(3) 0.40160(19) 0.49206(12) 0.0221(7) Uani 1 1 d . . . . .
C59 C 0.7963(4) 0.4467(3) 0.53246(15) 0.0450(12) Uani 1 1 d . . . . .
H59 H 0.844423 0.434748 0.553135 0.054 Uiso 1 1 calc R U . . .
C60 C 0.7351(4) 0.5091(3) 0.54289(18) 0.0557(15) Uani 1 1 d . . . . .
H60 H 0.741033 0.539364 0.570723 0.067 Uiso 1 1 calc R U . . .
C61 C 0.6661(4) 0.5272(2) 0.51314(16) 0.0434(12) Uani 1 1 d . . . . .
H61 H 0.624710 0.570179 0.520262 0.052 Uiso 1 1 calc R U . . .
C62 C 0.6568(3) 0.4828(3) 0.47271(15) 0.0402(11) Uani 1 1 d . . . . .
H62 H 0.608788 0.495228 0.452131 0.048 Uiso 1 1 calc R U . . .
C63 C 0.7172(3) 0.4201(2) 0.46216(13) 0.0300(9) Uani 1 1 d . . . . .
H63 H 0.710445 0.389742 0.434368 0.036 Uiso 1 1 calc R U . . .
C64 C 0.9451(3) 0.3155(2) 0.52390(11) 0.0197(7) Uani 1 1 d . . . . .
C65 C 1.0285(3) 0.3641(2) 0.53506(13) 0.0254(8) Uani 1 1 d . . . . .
H65 H 1.049139 0.397977 0.516208 0.030 Uiso 1 1 calc R U . . .
C66 C 1.0814(3) 0.3630(2) 0.57370(14) 0.0322(9) Uani 1 1 d . . . . .
H66 H 1.137801 0.396489 0.581398 0.039 Uiso 1 1 calc R U . . .
C67 C 1.0523(3) 0.3139(3) 0.60061(14) 0.0377(10) Uani 1 1 d . . . . .
H67 H 1.088284 0.313951 0.627176 0.045 Uiso 1 1 calc R U . . .
C68 C 0.9710(3) 0.2639(3) 0.58967(14) 0.0383(10) Uani 1 1 d . . . . .
H68 H 0.951772 0.229148 0.608341 0.046 Uiso 1 1 calc R U . . .
C69 C 0.9180(3) 0.2650(2) 0.55125(13) 0.0287(8) Uani 1 1 d . . . . .
H69 H 0.862267 0.230744 0.543568 0.034 Uiso 1 1 calc R U . . .
C70 C 0.9392(3) 0.34908(19) 0.43719(11) 0.0199(7) Uani 1 1 d . . . . .
C71 C 0.9817(3) 0.2888(2) 0.41074(12) 0.0282(8) Uani 1 1 d . . . . .
H71 H 0.971007 0.235164 0.414148 0.034 Uiso 1 1 calc R U . . .
C72 C 1.0392(3) 0.3065(2) 0.37965(13) 0.0307(9) Uani 1 1 d . . . . .
H72 H 1.068858 0.265005 0.362116 0.037 Uiso 1 1 calc R U . . .
C73 C 1.0541(3) 0.3842(2) 0.37379(13) 0.0313(9) Uani 1 1 d . . . . .
H73 H 1.094128 0.396049 0.352386 0.038 Uiso 1 1 calc R U . . .
C74 C 1.0108(3) 0.4445(2) 0.39904(15) 0.0357(10) Uani 1 1 d . . . . .
H74 H 1.019762 0.497756 0.394608 0.043 Uiso 1 1 calc R U . . .
C75 C 0.9540(3) 0.4274(2) 0.43100(13) 0.0294(9) Uani 1 1 d . . . . .
H75 H 0.925113 0.469123 0.448680 0.035 Uiso 1 1 calc R U . . .
Dy2 Dy 0.82923(2) 0.83465(2) 0.07458(2) 0.01190(4) Uani 1 1 d . . . . .
P4 P 1.08850(6) 0.78641(5) 0.10063(3) 0.01491(16) Uani 1 1 d . . . . .
P5 P 0.61351(6) 0.95069(5) 0.11628(3) 0.01385(16) Uani 1 1 d . . . . .
P6 P 0.64771(6) 0.68401(5) 0.02052(3) 0.01619(17) Uani 1 1 d . . . . .
N8 N 0.8641(2) 0.81782(16) 0.17902(9) 0.0173(6) Uani 1 1 d . . . . .
N9 N 0.8727(2) 0.87466(15) 0.15235(9) 0.0145(5) Uani 1 1 d . . . . .
N10 N 0.88942(19) 0.97775(15) 0.10030(9) 0.0141(5) Uani 1 1 d . . . . .
N11 N 0.8514(2) 0.92235(16) 0.01932(9) 0.0166(6) Uani 1 1 d . . . . .
N12 N 0.8438(2) 0.88672(17) -0.02332(9) 0.0198(6) Uani 1 1 d . . . . .
N13 N 0.7695(3) 0.57121(19) 0.22936(11) 0.0333(8) Uani 1 1 d . . . . .
H13N H 0.757193 0.533754 0.244485 0.040 Uiso 1 1 calc R U . . .
N14 N 0.8772(3) 0.6833(2) -0.15058(12) 0.0378(9) Uani 1 1 d . . . . .
O6 O 0.79844(17) 0.73820(13) 0.11675(7) 0.0164(5) Uani 1 1 d . . . . .
O7 O 0.87431(17) 0.77389(14) 0.00648(7) 0.0197(5) Uani 1 1 d . . . . .
O8 O 0.98572(16) 0.80012(14) 0.08576(7) 0.0179(5) Uani 1 1 d . . . . .
O9 O 0.69435(16) 0.90273(13) 0.09767(7) 0.0168(5) Uani 1 1 d . . . . .
O10 O 0.69731(17) 0.76265(13) 0.03715(8) 0.0186(5) Uani 1 1 d . . . . .
C81 C 0.8628(3) 0.6842(2) 0.22062(12) 0.0283(8) Uani 1 1 d . . . . .
H81 H 0.913750 0.722278 0.230762 0.034 Uiso 1 1 calc R U . . .
C82 C 0.8409(3) 0.6248(2) 0.24336(13) 0.0347(10) Uani 1 1 d . . . . .
H82 H 0.877298 0.621908 0.269497 0.042 Uiso 1 1 calc R U . . .
C83 C 0.7165(3) 0.5731(2) 0.19304(14) 0.0322(9) Uani 1 1 d . . . . .
H83 H 0.665563 0.534546 0.184011 0.039 Uiso 1 1 calc R U . . .
C84 C 0.7347(3) 0.6305(2) 0.16832(12) 0.0244(8) Uani 1 1 d . . . . .
H84 H 0.697306 0.631102 0.142155 0.029 Uiso 1 1 calc R U . . .
C85 C 0.8082(3) 0.68711(19) 0.18221(11) 0.0196(7) Uani 1 1 d . . . . .
C86 C 0.8259(2) 0.75147(19) 0.15643(11) 0.0161(6) Uani 1 1 d . . . . .
C87 C 0.9147(3) 0.9698(2) 0.21799(11) 0.0244(8) Uani 1 1 d . . . . .
H87A H 0.856510 0.994975 0.229010 0.037 Uiso 1 1 calc R U . . .
H87B H 0.970250 1.007593 0.224364 0.037 Uiso 1 1 calc R U . . .
H87C H 0.927977 0.923117 0.231537 0.037 Uiso 1 1 calc R U . . .
C88 C 0.8984(2) 0.94512(18) 0.17092(10) 0.0154(6) Uani 1 1 d . . . . .
C89 C 0.9074(2) 1.00417(18) 0.14220(11) 0.0151(6) Uani 1 1 d . . . . .
C90 C 0.9324(3) 1.08417(19) 0.15764(12) 0.0210(7) Uani 1 1 d . . . . .
H90 H 0.945885 1.101729 0.187341 0.025 Uiso 1 1 calc R U . . .
C91 C 0.9370(3) 1.1367(2) 0.12936(12) 0.0238(8) Uani 1 1 d . . . . .
H91 H 0.952704 1.191152 0.139317 0.029 Uiso 1 1 calc R U . . .
C92 C 0.9186(3) 1.10964(19) 0.08641(12) 0.0213(7) Uani 1 1 d . . . . .
H92 H 0.922395 1.145148 0.066399 0.026 Uiso 1 1 calc R U . . .
C93 C 0.8944(2) 1.03013(19) 0.07266(11) 0.0157(6) Uani 1 1 d . . . . .
C94 C 0.8754(2) 0.99681(19) 0.02722(11) 0.0163(7) Uani 1 1 d . . . . .
C95 C 0.8903(3) 1.0482(2) -0.00582(12) 0.0219(7) Uani 1 1 d . . . . .
H95A H 0.884579 1.015538 -0.034153 0.033 Uiso 1 1 calc R U . . .
H95B H 0.955159 1.073898 -0.000538 0.033 Uiso 1 1 calc R U . . .
H95C H 0.841032 1.088704 -0.004424 0.033 Uiso 1 1 calc R U . . .
C96 C 0.8585(2) 0.8104(2) -0.02481(11) 0.0172(7) Uani 1 1 d . . . . .
C97 C 0.8615(2) 0.7652(2) -0.06892(11) 0.0213(7) Uani 1 1 d . . . . .
C98 C 0.9012(3) 0.6917(2) -0.07476(13) 0.0299(9) Uani 1 1 d . . . . .
H98 H 0.922674 0.667536 -0.051011 0.036 Uiso 1 1 calc R U . . .
C99 C 0.9094(3) 0.6533(3) -0.11626(15) 0.0399(11) Uani 1 1 d . . . . .
H99 H 0.939218 0.603338 -0.120258 0.048 Uiso 1 1 calc R U . . .
C100 C 0.8367(3) 0.7535(3) -0.14466(13) 0.0342(9) Uani 1 1 d . . . . .
H100 H 0.812465 0.774970 -0.168925 0.041 Uiso 1 1 calc R U . . .
C101 C 0.8284(3) 0.7965(2) -0.10481(12) 0.0282(8) Uani 1 1 d . . . . .
H101 H 0.800287 0.847124 -0.101860 0.034 Uiso 1 1 calc R U . . .
C102 C 1.1425(2) 0.86962(19) 0.13641(11) 0.0184(7) Uani 1 1 d . . . . .
C103 C 1.1934(3) 0.9296(2) 0.12140(12) 0.0219(7) Uani 1 1 d . . . . .
H103 H 1.206991 0.923547 0.092258 0.026 Uiso 1 1 calc R U . . .
C104 C 1.2243(3) 0.9981(2) 0.14901(14) 0.0295(9) Uani 1 1 d . . . . .
H104 H 1.258400 1.039195 0.138717 0.035 Uiso 1 1 calc R U . . .
C105 C 1.2053(3) 1.0065(2) 0.19184(14) 0.0325(9) Uani 1 1 d . . . . .
H105 H 1.226462 1.053398 0.210764 0.039 Uiso 1 1 calc R U . . .
C106 C 1.1558(3) 0.9467(2) 0.20680(13) 0.0300(9) Uani 1 1 d . . . . .
H106 H 1.143835 0.952272 0.236114 0.036 Uiso 1 1 calc R U . . .
C107 C 1.1237(3) 0.8788(2) 0.17945(12) 0.0241(8) Uani 1 1 d . . . . .
H107 H 1.088717 0.838238 0.189855 0.029 Uiso 1 1 calc R U . . .
C108 C 1.0940(2) 0.7020(2) 0.12770(11) 0.0192(7) Uani 1 1 d . . . . .
C109 C 1.1727(3) 0.6899(2) 0.15540(14) 0.0315(9) Uani 1 1 d . . . . .
H109 H 1.225695 0.727351 0.161137 0.038 Uiso 1 1 calc R U . . .
C110 C 1.1730(4) 0.6226(3) 0.17453(15) 0.0429(11) Uani 1 1 d . . . . .
H110 H 1.226714 0.613965 0.193381 0.051 Uiso 1 1 calc R U . . .
C111 C 1.0963(4) 0.5679(2) 0.16662(14) 0.0382(10) Uani 1 1 d . . . . .
H111 H 1.096953 0.522340 0.180317 0.046 Uiso 1 1 calc R U . . .
C112 C 1.0188(3) 0.5794(2) 0.13879(14) 0.0327(9) Uani 1 1 d . . . . .
H112 H 0.966373 0.541305 0.133002 0.039 Uiso 1 1 calc R U . . .
C113 C 1.0171(3) 0.6463(2) 0.11924(13) 0.0250(8) Uani 1 1 d . . . . .
H113 H 0.963556 0.654137 0.100093 0.030 Uiso 1 1 calc R U . . .
C114 C 1.1588(2) 0.76440(19) 0.05523(11) 0.0191(7) Uani 1 1 d . . . . .
C115 C 1.2596(3) 0.7612(2) 0.05873(13) 0.0296(8) Uani 1 1 d . . . . .
H115 H 1.294840 0.774277 0.085762 0.035 Uiso 1 1 calc R U . . .
C116 C 1.3079(3) 0.7387(3) 0.02244(15) 0.0380(10) Uani 1 1 d . . . . .
H116 H 1.376762 0.736843 0.024608 0.046 Uiso 1 1 calc R U . . .
C117 C 1.2573(3) 0.7187(3) -0.01699(14) 0.0364(10) Uani 1 1 d . . . . .
H117 H 1.291458 0.703367 -0.041667 0.044 Uiso 1 1 calc R U . . .
C118 C 1.1570(3) 0.7212(2) -0.02060(13) 0.0289(8) Uani 1 1 d . . . . .
H118 H 1.122138 0.707116 -0.047663 0.035 Uiso 1 1 calc R U . . .
C119 C 1.1074(3) 0.7443(2) 0.01560(12) 0.0215(7) Uani 1 1 d . . . . .
H119 H 1.038518 0.746347 0.013296 0.026 Uiso 1 1 calc R U . . .
C120 C 0.6526(2) 1.04930(18) 0.13978(11) 0.0164(7) Uani 1 1 d . . . . .
C121 C 0.6725(3) 1.1057(2) 0.11392(12) 0.0211(7) Uani 1 1 d . . . . .
H121 H 0.662291 1.092170 0.083805 0.025 Uiso 1 1 calc R U . . .
C122 C 0.7068(3) 1.1809(2) 0.13193(13) 0.0253(8) Uani 1 1 d . . . . .
H122 H 0.720441 1.218924 0.114208 0.030 Uiso 1 1 calc R U . . .
C123 C 0.7214(3) 1.2008(2) 0.17588(13) 0.0275(8) Uani 1 1 d . . . . .
H123 H 0.744478 1.252700 0.188266 0.033 Uiso 1 1 calc R U . . .
C124 C 0.7026(3) 1.1458(2) 0.20146(14) 0.0343(10) Uani 1 1 d . . . . .
H124 H 0.712823 1.159672 0.231556 0.041 Uiso 1 1 calc R U . . .
C125 C 0.6687(3) 1.0698(2) 0.18367(12) 0.0281(8) Uani 1 1 d . . . . .
H125 H 0.656434 1.031741 0.201597 0.034 Uiso 1 1 calc R U . . .
C126 C 0.5617(2) 0.90559(18) 0.15750(11) 0.0169(7) Uani 1 1 d . . . . .
C127 C 0.6213(3) 0.8606(2) 0.18074(12) 0.0240(8) Uani 1 1 d . . . . .
H127 H 0.687231 0.854200 0.174597 0.029 Uiso 1 1 calc R U . . .
C128 C 0.5845(3) 0.8252(2) 0.21290(13) 0.0309(9) Uani 1 1 d . . . . .
H128 H 0.625388 0.794684 0.228825 0.037 Uiso 1 1 calc R U . . .
C129 C 0.4886(3) 0.8343(2) 0.22164(12) 0.0300(9) Uani 1 1 d . . . . .
H129 H 0.463406 0.809703 0.243513 0.036 Uiso 1 1 calc R U . . .
C130 C 0.4290(3) 0.8790(2) 0.19875(13) 0.0278(8) Uani 1 1 d . . . . .
H130 H 0.362964 0.884921 0.204880 0.033 Uiso 1 1 calc R U . . .
C131 C 0.4653(3) 0.9150(2) 0.16691(12) 0.0232(7) Uani 1 1 d . . . . .
H131 H 0.424444 0.946265 0.151455 0.028 Uiso 1 1 calc R U . . .
C132 C 0.5182(2) 0.95846(19) 0.07603(11) 0.0163(6) Uani 1 1 d . . . . .
C133 C 0.4472(2) 1.0159(2) 0.08229(12) 0.0204(7) Uani 1 1 d . . . . .
H133 H 0.449539 1.052895 0.107994 0.025 Uiso 1 1 calc R U . . .
C134 C 0.3739(3) 1.0180(2) 0.05059(13) 0.0250(8) Uani 1 1 d . . . . .
H134 H 0.325173 1.056310 0.054552 0.030 Uiso 1 1 calc R U . . .
C135 C 0.3713(3) 0.9642(2) 0.01306(13) 0.0267(8) Uani 1 1 d . . . . .
H135 H 0.320872 0.966207 -0.008604 0.032 Uiso 1 1 calc R U . . .
C136 C 0.4412(3) 0.9077(2) 0.00668(12) 0.0236(8) Uani 1 1 d . . . . .
H136 H 0.438689 0.871122 -0.019193 0.028 Uiso 1 1 calc R U . . .
C137 C 0.5149(2) 0.9045(2) 0.03825(11) 0.0182(7) Uani 1 1 d . . . . .
H137 H 0.563016 0.865723 0.034112 0.022 Uiso 1 1 calc R U . . .
C138 C 0.5733(3) 0.65538(19) 0.05975(11) 0.0199(7) Uani 1 1 d . . . . .
C139 C 0.5397(3) 0.7152(2) 0.08912(12) 0.0242(8) Uani 1 1 d . . . . .
H139 H 0.558866 0.768774 0.088633 0.029 Uiso 1 1 calc R U . . .
C140 C 0.4784(3) 0.6977(2) 0.11921(12) 0.0270(8) Uani 1 1 d . . . . .
H140 H 0.455453 0.739285 0.139117 0.032 Uiso 1 1 calc R U . . .
C141 C 0.4507(3) 0.6201(2) 0.12031(16) 0.0403(11) Uani 1 1 d . . . . .
H141 H 0.408676 0.607934 0.140931 0.048 Uiso 1 1 calc R U . . .
C142 C 0.4844(4) 0.5601(3) 0.0912(2) 0.0625(18) Uani 1 1 d . . . . .
H142 H 0.465205 0.506619 0.091828 0.075 Uiso 1 1 calc R U . . .
C143 C 0.5459(4) 0.5773(2) 0.06120(17) 0.0462(13) Uani 1 1 d . . . . .
H143 H 0.569409 0.535574 0.041570 0.055 Uiso 1 1 calc R U . . .
C144 C 0.7270(3) 0.60404(19) 0.00563(12) 0.0203(7) Uani 1 1 d . . . . .
C145 C 0.7868(3) 0.5767(2) 0.03677(13) 0.0292(9) Uani 1 1 d . . . . .
H145 H 0.785110 0.600265 0.065786 0.035 Uiso 1 1 calc R U . . .
C146 C 0.8485(3) 0.5157(3) 0.02589(14) 0.0384(10) Uani 1 1 d . . . . .
H146 H 0.888705 0.497305 0.047505 0.046 Uiso 1 1 calc R U . . .
C147 C 0.8524(3) 0.4810(2) -0.01610(15) 0.0379(10) Uani 1 1 d . . . . .
H147 H 0.894985 0.438936 -0.023391 0.045 Uiso 1 1 calc R U . . .
C148 C 0.7941(4) 0.5078(3) -0.04734(15) 0.0425(11) Uani 1 1 d . . . . .
H148 H 0.796366 0.484038 -0.076290 0.051 Uiso 1 1 calc R U . . .
C149 C 0.7321(3) 0.5696(2) -0.03667(13) 0.0349(10) Uani 1 1 d . . . . .
H149 H 0.692861 0.588415 -0.058452 0.042 Uiso 1 1 calc R U . . .
C150 C 0.5713(3) 0.6911(2) -0.02669(11) 0.0207(7) Uani 1 1 d . . . . .
C151 C 0.4925(3) 0.6387(2) -0.04021(13) 0.0280(8) Uani 1 1 d . . . . .
H151 H 0.473084 0.602125 -0.022598 0.034 Uiso 1 1 calc R U . . .
C152 C 0.4424(3) 0.6400(3) -0.07943(14) 0.0361(10) Uani 1 1 d . . . . .
H152 H 0.389053 0.603861 -0.088784 0.043 Uiso 1 1 calc R U . . .
C153 C 0.4697(3) 0.6933(3) -0.10462(14) 0.0398(11) Uani 1 1 d . . . . .
H153 H 0.435872 0.693354 -0.131657 0.048 Uiso 1 1 calc R U . . .
C154 C 0.5462(3) 0.7470(3) -0.09095(14) 0.0376(10) Uani 1 1 d . . . . .
H154 H 0.563939 0.784617 -0.108306 0.045 Uiso 1 1 calc R U . . .
C155 C 0.5973(3) 0.7460(2) -0.05177(12) 0.0271(8) Uani 1 1 d . . . . .
H155 H 0.649830 0.782846 -0.042304 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.64162(8) 0.61816(6) 0.35652(3) 0.0354(2) Uani 1 1 d D . . . .
O11 O 0.5678(3) 0.5721(2) 0.32960(12) 0.0602(10) Uani 1 1 d D . . . .
O12 O 0.7254(3) 0.6276(2) 0.33399(14) 0.0657(12) Uani 1 1 d D . . . .
O13 O 0.6060(3) 0.69347(18) 0.37358(12) 0.0520(9) Uani 1 1 d D . . . .
O14 O 0.6690(3) 0.5760(2) 0.39113(13) 0.0710(12) Uani 1 1 d D . . . .
Cl2 Cl 0.83143(9) 0.39806(6) 0.14586(4) 0.0415(3) Uani 1 1 d . . . . .
O15 O 0.7371(2) 0.38910(19) 0.16111(11) 0.0470(8) Uani 1 1 d . . . . .
O16 O 0.8677(3) 0.3221(2) 0.13080(15) 0.0684(12) Uani 1 1 d . . . . .
O17 O 0.8235(4) 0.4418(3) 0.11127(13) 0.0845(16) Uani 1 1 d . . . . .
O18 O 0.8959(3) 0.4412(2) 0.17920(13) 0.0592(10) Uani 1 1 d . . . . .
Cl3 Cl 0.40028(8) 0.16979(7) 0.20746(4) 0.0419(3) Uani 1 1 d . . . . .
O19 O 0.4363(3) 0.0943(2) 0.21563(14) 0.0615(10) Uani 1 1 d . . . . .
O20 O 0.3701(3) 0.1614(2) 0.16387(11) 0.0531(9) Uani 1 1 d . . . . .
O21 O 0.4746(3) 0.2282(3) 0.2175(2) 0.0992(17) Uani 1 1 d . U . . .
O22 O 0.3166(3) 0.1911(2) 0.23095(13) 0.0694(12) Uani 1 1 d . . . . .
O33 O 0.3103(3) 0.7570(3) 0.25593(14) 0.0501(11) Uani 0.8 1 d . . P A 1
Cl4 Cl 0.08266(10) 0.81401(8) 0.30183(4) 0.0308(3) Uani 0.8 1 d . . P B 1
O23 O -0.0008(3) 0.7655(3) 0.30912(15) 0.0574(12) Uani 0.8 1 d . U P B 1
O24 O 0.1510(3) 0.8162(3) 0.33602(13) 0.0531(11) Uani 0.8 1 d . U P B 1
O25 O 0.0568(3) 0.8953(3) 0.30117(17) 0.0567(11) Uani 0.8 1 d . U P B 1
O26 O 0.1083(3) 0.7837(3) 0.26201(15) 0.0529(10) Uani 0.8 1 d . U P B 1
O26A O 0.1950(11) 0.7901(10) 0.2755(5) 0.041(2) Uani 0.2 1 d D U P C 2
H26A H 0.209170 0.742169 0.269971 0.061 Uiso 0.2 1 calc R U P C 2
C158 C 0.1122(17) 0.796(2) 0.2947(10) 0.0468(17) Uani 0.2 1 d D U P C 2
H15I H 0.124094 0.820057 0.324984 0.056 Uiso 0.2 1 calc R U P C 2
H15J H 0.080324 0.742711 0.293164 0.056 Uiso 0.2 1 calc R U P C 2
C159 C 0.0506(17) 0.8472(16) 0.2706(9) 0.051(2) Uani 0.2 1 d D U P C 2
H15K H -0.012157 0.853957 0.283127 0.077 Uiso 0.2 1 calc R U P C 2
H15L H 0.083547 0.899132 0.272346 0.077 Uiso 0.2 1 calc R U P C 2
H15M H 0.040046 0.822262 0.240722 0.077 Uiso 0.2 1 calc R U P C 2
O27 O 0.4489(3) 0.3852(2) 0.21078(15) 0.0697(12) Uani 1 1 d D . . . .
H27A H 0.461610 0.341355 0.218285 0.105 Uiso 1 1 calc R U . . .
C78 C 0.3544(4) 0.3814(3) 0.1913(2) 0.0583(15) Uani 1 1 d D . . . .
H78A H 0.306931 0.388968 0.213410 0.070 Uiso 1 1 calc R U . . .
H78B H 0.340830 0.328638 0.173717 0.070 Uiso 1 1 calc R U . . .
C79 C 0.3442(4) 0.4436(3) 0.1643(2) 0.0582(14) Uani 1 1 d D . . . .
H79A H 0.356833 0.495754 0.181960 0.087 Uiso 1 1 calc R U . . .
H79B H 0.278090 0.440863 0.150642 0.087 Uiso 1 1 calc R U . . .
H79C H 0.390964 0.435653 0.142401 0.087 Uiso 1 1 calc R U . . .
O28 O 0.1908(5) 0.5218(3) 0.2644(2) 0.0738(15) Uani 0.8 1 d . U P D 1
H28 H 0.159669 0.480879 0.252072 0.111 Uiso 0.8 1 calc R U P D 1
C156 C 0.1230(8) 0.5826(5) 0.2791(3) 0.0813(17) Uani 0.8 1 d . U P D 1
H15D H 0.071388 0.584486 0.256062 0.098 Uiso 0.8 1 calc R U P D 1
H15E H 0.157969 0.634895 0.284788 0.098 Uiso 0.8 1 calc R U P D 1
C157 C 0.0765(9) 0.5688(6) 0.3187(3) 0.097(2) Uani 0.8 1 d . U P D 1
H15F H 0.046431 0.515353 0.314174 0.145 Uiso 0.8 1 calc R U P D 1
H15G H 0.026628 0.608015 0.325102 0.145 Uiso 0.8 1 calc R U P D 1
H15H H 0.126050 0.574116 0.342674 0.145 Uiso 0.8 1 calc R U P D 1
O34 O 0.0832(6) 0.3897(3) 0.22909(16) 0.085(2) Uani 0.8 1 d . . P E 2
Cl5A Cl 0.1345(6) 0.5513(5) 0.3082(3) 0.071(2) Uani 0.2 1 d D . P F 2
O29A O 0.0337(13) 0.5198(14) 0.2993(8) 0.091(3) Uani 0.2 1 d D U P F 2
O30A O 0.1731(18) 0.5478(14) 0.3495(6) 0.093(4) Uani 0.2 1 d D U P F 2
O31A O 0.1433(19) 0.6325(10) 0.3047(8) 0.091(3) Uani 0.2 1 d D U P F 2
O32A O 0.184(2) 0.4972(15) 0.2782(7) 0.082(3) Uani 0.2 1 d D U P F 2
O34A O 0.0411(16) 0.3580(12) 0.2448(7) 0.063(5) Uani 0.2 1 d . . P E 2
O35 O 0.5217(3) 0.5340(2) 0.24137(12) 0.0532(9) Uani 1 1 d . . . . .
O36 O 0.3602(3) 0.6006(2) 0.27200(11) 0.0555(10) Uani 1 1 d . . . . .


_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 O3 2.277(2) . ?
Dy1 O2 2.303(2) . ?
Dy1 O4 2.317(2) . ?
Dy1 O5 2.337(2) . ?
Dy1 O1 2.390(2) . ?
Dy1 N4 2.469(3) . ?
Dy1 N2 2.515(3) . ?
Dy1 N3 2.533(3) . ?
P1 O3 1.501(2) . ?
P1 C22 1.788(4) . ?
P1 C34 1.794(4) . ?
P1 C28 1.797(4) . ?
P2 O4 1.501(2) . ?
P2 C40 1.791(3) . ?
P2 C52 1.793(3) . ?
P2 C46 1.805(4) . ?
P3 O5 1.497(2) . ?
P3 C70 1.789(4) . ?
P3 C64 1.792(4) . ?
P3 C58 1.799(3) . ?
N1 C6 1.323(4) . ?
N1 N2 1.393(4) . ?
N2 C8 1.289(4) . ?
N3 C13 1.338(4) . ?
N3 C9 1.352(4) . ?
N4 C14 1.292(4) . ?
N4 N5 1.388(4) . ?
N5 C16 1.321(4) . ?
N6 C2 1.331(5) . ?
N6 C3 1.333(6) . ?
N6 H6N 0.8800 . ?
N7 C19 1.326(5) . ?
N7 C20 1.334(5) . ?
O1 C6 1.265(4) . ?
O2 C16 1.276(4) . ?
C1 C2 1.369(6) . ?
C1 C5 1.391(5) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.497(5) . ?
C7 C8 1.499(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.478(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.482(4) . ?
C14 C15 1.483(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.499(4) . ?
C17 C18 1.387(5) . ?
C17 C21 1.391(5) . ?
C18 C19 1.381(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.391(6) . ?
C22 C27 1.394(6) . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 C33 1.400(5) . ?
C29 C30 1.381(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.392(5) . ?
C34 C35 1.393(5) . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.384(5) . ?
C40 C41 1.399(5) . ?
C41 C42 1.381(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.385(5) . ?
C46 C47 1.397(5) . ?
C47 C48 1.385(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.390(5) . ?
C52 C53 1.402(5) . ?
C53 C54 1.378(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.389(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.387(5) . ?
C58 C63 1.389(5) . ?
C59 C60 1.390(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.370(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.386(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.383(5) . ?
C64 C65 1.395(5) . ?
C65 C66 1.389(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.364(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.386(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.383(6) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.392(5) . ?
C70 C75 1.395(5) . ?
C71 C72 1.377(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.383(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.378(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(6) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
Dy2 O8 2.270(2) . ?
Dy2 O10 2.319(2) . ?
Dy2 O9 2.320(2) . ?
Dy2 O6 2.334(2) . ?
Dy2 O7 2.383(2) . ?
Dy2 N9 2.490(3) . ?
Dy2 N11 2.515(3) . ?
Dy2 N10 2.553(3) . ?
P4 O8 1.499(2) . ?
P4 C102 1.788(3) . ?
P4 C108 1.793(3) . ?
P4 C114 1.793(4) . ?
P5 O9 1.500(2) . ?
P5 C120 1.787(3) . ?
P5 C132 1.793(3) . ?
P5 C126 1.805(3) . ?
P6 O10 1.496(2) . ?
P6 C138 1.791(4) . ?
P6 C144 1.796(3) . ?
P6 C150 1.796(4) . ?
N8 C86 1.320(4) . ?
N8 N9 1.396(4) . ?
N9 C88 1.285(4) . ?
N10 C89 1.343(4) . ?
N10 C93 1.355(4) . ?
N11 C94 1.288(4) . ?
N11 N12 1.393(4) . ?
N12 C96 1.317(4) . ?
N13 C83 1.329(5) . ?
N13 C82 1.332(6) . ?
N13 H13N 0.8800 . ?
N14 C100 1.327(6) . ?
N14 C99 1.332(6) . ?
O6 C86 1.277(4) . ?
O7 C96 1.266(4) . ?
C81 C82 1.377(5) . ?
C81 C85 1.399(5) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.380(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.385(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.498(4) . ?
C87 C88 1.491(5) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.474(4) . ?
C89 C90 1.404(4) . ?
C90 C91 1.371(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.377(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.385(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.472(5) . ?
C94 C95 1.494(4) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.497(5) . ?
C97 C98 1.372(5) . ?
C97 C101 1.390(5) . ?
C98 C99 1.393(6) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C101 1.376(5) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 C103 1.393(5) . ?
C102 C107 1.399(5) . ?
C103 C104 1.387(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.393(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.381(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.380(5) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C108 C109 1.391(5) . ?
C108 C113 1.393(5) . ?
C109 C110 1.383(6) . ?
C109 H109 0.9500 . ?
C110 C111 1.378(7) . ?
C110 H110 0.9500 . ?
C111 C112 1.378(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.386(5) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.392(5) . ?
C114 C119 1.393(5) . ?
C115 C116 1.381(6) . ?
C115 H115 0.9500 . ?
C116 C117 1.382(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.383(6) . ?
C117 H117 0.9500 . ?
C118 C119 1.391(5) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 C125 1.387(5) . ?
C120 C121 1.397(5) . ?
C121 C122 1.380(5) . ?
C121 H121 0.9500 . ?
C122 C123 1.387(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.370(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.389(5) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C127 1.391(5) . ?
C126 C131 1.392(5) . ?
C127 C128 1.389(5) . ?
C127 H127 0.9500 . ?
C128 C129 1.379(6) . ?
C128 H128 0.9500 . ?
C129 C130 1.382(6) . ?
C129 H129 0.9500 . ?
C130 C131 1.384(5) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 C137 1.393(5) . ?
C132 C133 1.404(4) . ?
C133 C134 1.383(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.386(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.383(5) . ?
C135 H135 0.9500 . ?
C136 C137 1.387(5) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C138 C139 1.384(5) . ?
C138 C143 1.387(5) . ?
C139 C140 1.384(5) . ?
C139 H139 0.9500 . ?
C140 C141 1.379(5) . ?
C140 H140 0.9500 . ?
C141 C142 1.381(6) . ?
C141 H141 0.9500 . ?
C142 C143 1.383(6) . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?
C144 C145 1.389(5) . ?
C144 C149 1.390(5) . ?
C145 C146 1.379(5) . ?
C145 H145 0.9500 . ?
C146 C147 1.380(6) . ?
C146 H146 0.9500 . ?
C147 C148 1.376(6) . ?
C147 H147 0.9500 . ?
C148 C149 1.390(6) . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C150 C155 1.382(5) . ?
C150 C151 1.391(5) . ?
C151 C152 1.388(6) . ?
C151 H151 0.9500 . ?
C152 C153 1.368(7) . ?
C152 H152 0.9500 . ?
C153 C154 1.383(7) . ?
C153 H153 0.9500 . ?
C154 C155 1.392(6) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
Cl1 O11 1.421(3) . ?
Cl1 O12 1.423(4) . ?
Cl1 O13 1.427(3) . ?
Cl1 O14 1.442(4) . ?
Cl2 O16 1.425(4) . ?
Cl2 O17 1.425(4) . ?
Cl2 O18 1.432(4) . ?
Cl2 O15 1.435(3) . ?
Cl3 O21 1.400(4) . ?
Cl3 O20 1.405(4) . ?
Cl3 O22 1.442(4) . ?
Cl3 O19 1.447(4) . ?
Cl4 O26 1.366(5) . ?
Cl4 O24 1.385(4) . ?
Cl4 O25 1.444(5) . ?
Cl4 O23 1.457(4) . ?
O26A C158 1.332(18) . ?
O26A H26A 0.8400 . ?
C158 C159 1.495(19) . ?
C158 H15I 0.9900 . ?
C158 H15J 0.9900 . ?
C159 H15K 0.9800 . ?
C159 H15L 0.9800 . ?
C159 H15M 0.9800 . ?
O27 C78 1.399(6) . ?
O27 H27A 0.8400 . ?
C78 C79 1.472(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O28 C156 1.458(10) . ?
O28 H28 0.8400 . ?
C156 C157 1.504(12) . ?
C156 H15D 0.9900 . ?
C156 H15E 0.9900 . ?
C157 H15F 0.9800 . ?
C157 H15G 0.9800 . ?
C157 H15H 0.9800 . ?
O34 O34A 1.00(2) . ?
Cl5A O30A 1.394(16) . ?
Cl5A O31A 1.413(15) . ?
Cl5A O32A 1.439(16) . ?
Cl5A O29A 1.472(16) . ?

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
O3 Dy1 O2 84.77(8) . . ?
O3 Dy1 O4 148.91(8) . . ?
O2 Dy1 O4 92.85(8) . . ?
O3 Dy1 O5 134.60(8) . . ?
O2 Dy1 O5 77.92(8) . . ?
O4 Dy1 O5 74.31(8) . . ?
O3 Dy1 O1 76.05(8) . . ?
O2 Dy1 O1 106.00(8) . . ?
O4 Dy1 O1 133.71(8) . . ?
O5 Dy1 O1 69.19(8) . . ?
O3 Dy1 N4 74.30(9) . . ?
O2 Dy1 N4 64.71(8) . . ?
O4 Dy1 N4 76.69(8) . . ?
O5 Dy1 N4 130.78(9) . . ?
O1 Dy1 N4 149.57(8) . . ?
O3 Dy1 N2 93.04(9) . . ?
O2 Dy1 N2 168.51(8) . . ?
O4 Dy1 N2 94.79(8) . . ?
O5 Dy1 N2 95.90(9) . . ?
O1 Dy1 N2 62.57(8) . . ?
N4 Dy1 N2 125.53(9) . . ?
O3 Dy1 N3 82.13(8) . . ?
O2 Dy1 N3 128.08(8) . . ?
O4 Dy1 N3 75.05(8) . . ?
O5 Dy1 N3 140.42(8) . . ?
O1 Dy1 N3 118.84(8) . . ?
N4 Dy1 N3 63.37(9) . . ?
N2 Dy1 N3 62.47(9) . . ?
O3 P1 C22 110.76(16) . . ?
O3 P1 C34 108.43(15) . . ?
C22 P1 C34 107.48(16) . . ?
O3 P1 C28 112.78(15) . . ?
C22 P1 C28 107.92(18) . . ?
C34 P1 C28 109.34(17) . . ?
O4 P2 C40 112.59(14) . . ?
O4 P2 C52 110.00(15) . . ?
C40 P2 C52 107.48(16) . . ?
O4 P2 C46 111.73(14) . . ?
C40 P2 C46 106.95(16) . . ?
C52 P2 C46 107.87(16) . . ?
O5 P3 C70 110.35(15) . . ?
O5 P3 C64 109.56(15) . . ?
C70 P3 C64 108.35(17) . . ?
O5 P3 C58 115.16(16) . . ?
C70 P3 C58 107.21(16) . . ?
C64 P3 C58 105.94(17) . . ?
C6 N1 N2 108.0(3) . . ?
C8 N2 N1 117.2(3) . . ?
C8 N2 Dy1 124.7(2) . . ?
N1 N2 Dy1 118.07(19) . . ?
C13 N3 C9 118.8(3) . . ?
C13 N3 Dy1 119.9(2) . . ?
C9 N3 Dy1 121.3(2) . . ?
C14 N4 N5 116.1(3) . . ?
C14 N4 Dy1 124.8(2) . . ?
N5 N4 Dy1 118.94(19) . . ?
C16 N5 N4 108.9(3) . . ?
C2 N6 C3 122.4(4) . . ?
C2 N6 H6N 118.8 . . ?
C3 N6 H6N 118.8 . . ?
C19 N7 C20 117.5(3) . . ?
C6 O1 Dy1 118.0(2) . . ?
C16 O2 Dy1 120.3(2) . . ?
P1 O3 Dy1 171.01(15) . . ?
P2 O4 Dy1 172.26(15) . . ?
P3 O5 Dy1 147.72(14) . . ?
C2 C1 C5 120.0(4) . . ?
C2 C1 H1 120.0 . . ?
C5 C1 H1 120.0 . . ?
N6 C2 C1 119.6(4) . . ?
N6 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
N6 C3 C4 120.2(4) . . ?
N6 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C1 118.7(3) . . ?
C4 C5 C6 119.3(3) . . ?
C1 C5 C6 122.0(3) . . ?
O1 C6 N1 127.7(3) . . ?
O1 C6 C5 118.0(3) . . ?
N1 C6 C5 114.2(3) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 115.2(3) . . ?
N2 C8 C7 124.9(3) . . ?
C9 C8 C7 119.8(3) . . ?
N3 C9 C10 121.8(3) . . ?
N3 C9 C8 115.8(3) . . ?
C10 C9 C8 122.2(3) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N3 C13 C12 122.1(3) . . ?
N3 C13 C14 116.5(3) . . ?
C12 C13 C14 121.4(3) . . ?
N4 C14 C13 115.1(3) . . ?
N4 C14 C15 124.2(3) . . ?
C13 C14 C15 120.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 N5 127.1(3) . . ?
O2 C16 C17 118.1(3) . . ?
N5 C16 C17 114.8(3) . . ?
C18 C17 C21 118.1(3) . . ?
C18 C17 C16 119.8(3) . . ?
C21 C17 C16 122.1(3) . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N7 C19 C18 123.4(4) . . ?
N7 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
N7 C20 C21 123.6(4) . . ?
N7 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C20 C21 C17 118.4(4) . . ?
C20 C21 H21 120.8 . . ?
C17 C21 H21 120.8 . . ?
C23 C22 C27 120.1(4) . . ?
C23 C22 P1 117.7(3) . . ?
C27 C22 P1 122.1(3) . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 119.3(5) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
C29 C28 C33 119.3(3) . . ?
C29 C28 P1 119.5(3) . . ?
C33 C28 P1 120.9(3) . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C39 C34 C35 120.0(3) . . ?
C39 C34 P1 117.0(3) . . ?
C35 C34 P1 123.0(3) . . ?
C36 C35 C34 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?
C45 C40 C41 119.4(3) . . ?
C45 C40 P2 120.6(3) . . ?
C41 C40 P2 119.9(3) . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.2(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.9(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 120.3(4) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C51 C46 C47 119.2(3) . . ?
C51 C46 P2 121.9(3) . . ?
C47 C46 P2 118.9(3) . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.0(4) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 C50 120.2(3) . . ?
C46 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C57 C52 C53 120.0(3) . . ?
C57 C52 P2 118.2(2) . . ?
C53 C52 P2 121.8(3) . . ?
C54 C53 C52 119.8(4) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 120.7(3) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 119.7(4) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C56 C57 C52 120.0(3) . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
C59 C58 C63 119.0(3) . . ?
C59 C58 P3 121.6(3) . . ?
C63 C58 P3 119.4(3) . . ?
C58 C59 C60 120.4(4) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C61 C60 C59 120.2(5) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 120.0(4) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 120.2(4) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C62 C63 C58 120.2(4) . . ?
C62 C63 H63 119.9 . . ?
C58 C63 H63 119.9 . . ?
C69 C64 C65 119.0(3) . . ?
C69 C64 P3 118.5(3) . . ?
C65 C64 P3 122.3(3) . . ?
C66 C65 C64 120.0(4) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C67 C66 C65 120.0(4) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.8(4) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C69 C68 C67 119.3(4) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C64 C69 C68 120.8(4) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C71 C70 C75 118.9(3) . . ?
C71 C70 P3 117.7(3) . . ?
C75 C70 P3 123.4(3) . . ?
C72 C71 C70 120.5(3) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C73 120.5(4) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 119.9(4) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 120.1(4) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 120.2(4) . . ?
C74 C75 H75 119.9 . . ?
C70 C75 H75 119.9 . . ?
O8 Dy2 O10 130.36(8) . . ?
O8 Dy2 O9 150.61(8) . . ?
O10 Dy2 O9 75.16(8) . . ?
O8 Dy2 O6 83.18(8) . . ?
O10 Dy2 O6 77.09(8) . . ?
O9 Dy2 O6 90.54(8) . . ?
O8 Dy2 O7 74.84(8) . . ?
O10 Dy2 O7 70.33(8) . . ?
O9 Dy2 O7 133.72(8) . . ?
O6 Dy2 O7 110.22(8) . . ?
O8 Dy2 N9 74.10(8) . . ?
O10 Dy2 N9 131.98(9) . . ?
O9 Dy2 N9 77.27(8) . . ?
O6 Dy2 N9 64.62(8) . . ?
O7 Dy2 N9 148.91(8) . . ?
O8 Dy2 N11 99.13(8) . . ?
O10 Dy2 N11 94.85(9) . . ?
O9 Dy2 N11 91.62(8) . . ?
O6 Dy2 N11 170.82(9) . . ?
O7 Dy2 N11 62.28(8) . . ?
N9 Dy2 N11 124.56(9) . . ?
O8 Dy2 N10 86.75(8) . . ?
O10 Dy2 N10 140.65(8) . . ?
O9 Dy2 N10 74.22(8) . . ?
O6 Dy2 N10 127.01(8) . . ?
O7 Dy2 N10 116.87(8) . . ?
N9 Dy2 N10 62.57(8) . . ?
N11 Dy2 N10 62.13(9) . . ?
O8 P4 C102 112.37(15) . . ?
O8 P4 C108 110.70(15) . . ?
C102 P4 C108 107.69(16) . . ?
O8 P4 C114 109.20(15) . . ?
C102 P4 C114 109.93(16) . . ?
C108 P4 C114 106.79(16) . . ?
O9 P5 C120 112.76(14) . . ?
O9 P5 C132 110.74(15) . . ?
C120 P5 C132 107.31(15) . . ?
O9 P5 C126 111.10(14) . . ?
C120 P5 C126 106.85(15) . . ?
C132 P5 C126 107.84(16) . . ?
O10 P6 C138 109.78(15) . . ?
O10 P6 C144 115.41(15) . . ?
C138 P6 C144 107.49(16) . . ?
O10 P6 C150 109.70(15) . . ?
C138 P6 C150 108.45(17) . . ?
C144 P6 C150 105.75(16) . . ?
C86 N8 N9 109.2(3) . . ?
C88 N9 N8 116.0(3) . . ?
C88 N9 Dy2 125.5(2) . . ?
N8 N9 Dy2 118.46(19) . . ?
C89 N10 C93 118.8(3) . . ?
C89 N10 Dy2 120.0(2) . . ?
C93 N10 Dy2 120.9(2) . . ?
C94 N11 N12 116.9(3) . . ?
C94 N11 Dy2 125.4(2) . . ?
N12 N11 Dy2 117.58(19) . . ?
C96 N12 N11 108.1(3) . . ?
C83 N13 C82 121.4(3) . . ?
C83 N13 H13N 119.3 . . ?
C82 N13 H13N 119.3 . . ?
C100 N14 C99 118.0(4) . . ?
C86 O6 Dy2 119.4(2) . . ?
C96 O7 Dy2 118.2(2) . . ?
P4 O8 Dy2 169.91(15) . . ?
P5 O9 Dy2 174.36(15) . . ?
P6 O10 Dy2 149.06(14) . . ?
C82 C81 C85 118.3(4) . . ?
C82 C81 H81 120.8 . . ?
C85 C81 H81 120.8 . . ?
N13 C82 C81 121.2(4) . . ?
N13 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
N13 C83 C84 120.8(4) . . ?
N13 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C83 C84 C85 119.0(4) . . ?
C83 C84 H84 120.5 . . ?
C85 C84 H84 120.5 . . ?
C84 C85 C81 119.3(3) . . ?
C84 C85 C86 119.4(3) . . ?
C81 C85 C86 121.3(3) . . ?
O6 C86 N8 127.9(3) . . ?
O6 C86 C85 117.9(3) . . ?
N8 C86 C85 114.1(3) . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N9 C88 C89 115.1(3) . . ?
N9 C88 C87 124.8(3) . . ?
C89 C88 C87 120.1(3) . . ?
N10 C89 C90 121.4(3) . . ?
N10 C89 C88 116.5(3) . . ?
C90 C89 C88 122.0(3) . . ?
C91 C90 C89 119.2(3) . . ?
C91 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
C90 C91 C92 119.4(3) . . ?
C90 C91 H91 120.3 . . ?
C92 C91 H91 120.3 . . ?
C91 C92 C93 119.3(3) . . ?
C91 C92 H92 120.3 . . ?
C93 C92 H92 120.3 . . ?
N10 C93 C92 121.8(3) . . ?
N10 C93 C94 115.8(3) . . ?
C92 C93 C94 122.3(3) . . ?
N11 C94 C93 115.3(3) . . ?
N11 C94 C95 125.0(3) . . ?
C93 C94 C95 119.5(3) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O7 C96 N12 127.1(3) . . ?
O7 C96 C97 118.4(3) . . ?
N12 C96 C97 114.4(3) . . ?
C98 C97 C101 118.2(3) . . ?
C98 C97 C96 119.8(3) . . ?
C101 C97 C96 122.0(3) . . ?
C97 C98 C99 118.6(4) . . ?
C97 C98 H98 120.7 . . ?
C99 C98 H98 120.7 . . ?
N14 C99 C98 123.0(4) . . ?
N14 C99 H99 118.5 . . ?
C98 C99 H99 118.5 . . ?
N14 C100 C101 122.7(4) . . ?
N14 C100 H100 118.6 . . ?
C101 C100 H100 118.6 . . ?
C100 C101 C97 119.4(4) . . ?
C100 C101 H101 120.3 . . ?
C97 C101 H101 120.3 . . ?
C103 C102 C107 119.6(3) . . ?
C103 C102 P4 121.1(3) . . ?
C107 C102 P4 118.9(3) . . ?
C104 C103 C102 120.0(4) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0(4) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.0(4) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C107 C106 C105 120.4(4) . . ?
C107 C106 H106 119.8 . . ?
C105 C106 H106 119.8 . . ?
C106 C107 C102 120.0(4) . . ?
C106 C107 H107 120.0 . . ?
C102 C107 H107 120.0 . . ?
C109 C108 C113 119.8(3) . . ?
C109 C108 P4 122.4(3) . . ?
C113 C108 P4 117.7(3) . . ?
C110 C109 C108 119.3(4) . . ?
C110 C109 H109 120.3 . . ?
C108 C109 H109 120.3 . . ?
C111 C110 C109 120.9(4) . . ?
C111 C110 H110 119.5 . . ?
C109 C110 H110 119.5 . . ?
C112 C111 C110 119.8(4) . . ?
C112 C111 H111 120.1 . . ?
C110 C111 H111 120.1 . . ?
C111 C112 C113 120.2(4) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C112 C113 C108 119.9(4) . . ?
C112 C113 H113 120.0 . . ?
C108 C113 H113 120.0 . . ?
C115 C114 C119 120.2(3) . . ?
C115 C114 P4 122.8(3) . . ?
C119 C114 P4 116.9(3) . . ?
C116 C115 C114 119.2(4) . . ?
C116 C115 H115 120.4 . . ?
C114 C115 H115 120.4 . . ?
C115 C116 C117 120.9(4) . . ?
C115 C116 H116 119.6 . . ?
C117 C116 H116 119.6 . . ?
C116 C117 C118 120.2(4) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.9 . . ?
C117 C118 C119 119.6(4) . . ?
C117 C118 H118 120.2 . . ?
C119 C118 H118 120.2 . . ?
C118 C119 C114 119.9(3) . . ?
C118 C119 H119 120.0 . . ?
C114 C119 H119 120.0 . . ?
C125 C120 C121 119.1(3) . . ?
C125 C120 P5 120.7(3) . . ?
C121 C120 P5 120.1(3) . . ?
C122 C121 C120 120.3(3) . . ?
C122 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
C121 C122 C123 120.0(3) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 120.1(3) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C125 120.4(4) . . ?
C123 C124 H124 119.8 . . ?
C125 C124 H124 119.8 . . ?
C120 C125 C124 120.1(4) . . ?
C120 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C127 C126 C131 119.5(3) . . ?
C127 C126 P5 118.2(3) . . ?
C131 C126 P5 122.3(3) . . ?
C128 C127 C126 120.2(4) . . ?
C128 C127 H127 119.9 . . ?
C126 C127 H127 119.9 . . ?
C129 C128 C127 119.9(4) . . ?
C129 C128 H128 120.1 . . ?
C127 C128 H128 120.1 . . ?
C128 C129 C130 120.3(4) . . ?
C128 C129 H129 119.8 . . ?
C130 C129 H129 119.8 . . ?
C129 C130 C131 120.1(4) . . ?
C129 C130 H130 119.9 . . ?
C131 C130 H130 119.9 . . ?
C130 C131 C126 120.1(3) . . ?
C130 C131 H131 120.0 . . ?
C126 C131 H131 120.0 . . ?
C137 C132 C133 120.3(3) . . ?
C137 C132 P5 118.1(2) . . ?
C133 C132 P5 121.6(3) . . ?
C134 C133 C132 119.2(3) . . ?
C134 C133 H133 120.4 . . ?
C132 C133 H133 120.4 . . ?
C133 C134 C135 120.1(3) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C136 C135 C134 120.9(3) . . ?
C136 C135 H135 119.5 . . ?
C134 C135 H135 119.5 . . ?
C135 C136 C137 119.7(4) . . ?
C135 C136 H136 120.2 . . ?
C137 C136 H136 120.2 . . ?
C136 C137 C132 119.8(3) . . ?
C136 C137 H137 120.1 . . ?
C132 C137 H137 120.1 . . ?
C139 C138 C143 119.1(3) . . ?
C139 C138 P6 117.5(3) . . ?
C143 C138 P6 123.4(3) . . ?
C138 C139 C140 120.7(3) . . ?
C138 C139 H139 119.7 . . ?
C140 C139 H139 119.7 . . ?
C141 C140 C139 120.0(4) . . ?
C141 C140 H140 120.0 . . ?
C139 C140 H140 120.0 . . ?
C140 C141 C142 119.5(4) . . ?
C140 C141 H141 120.2 . . ?
C142 C141 H141 120.2 . . ?
C141 C142 C143 120.6(4) . . ?
C141 C142 H142 119.7 . . ?
C143 C142 H142 119.7 . . ?
C142 C143 C138 120.0(4) . . ?
C142 C143 H143 120.0 . . ?
C138 C143 H143 120.0 . . ?
C145 C144 C149 118.6(3) . . ?
C145 C144 P6 119.7(3) . . ?
C149 C144 P6 121.6(3) . . ?
C146 C145 C144 120.5(4) . . ?
C146 C145 H145 119.7 . . ?
C144 C145 H145 119.7 . . ?
C145 C146 C147 120.6(4) . . ?
C145 C146 H146 119.7 . . ?
C147 C146 H146 119.7 . . ?
C148 C147 C146 119.6(4) . . ?
C148 C147 H147 120.2 . . ?
C146 C147 H147 120.2 . . ?
C147 C148 C149 120.2(4) . . ?
C147 C148 H148 119.9 . . ?
C149 C148 H148 119.9 . . ?
C144 C149 C148 120.5(4) . . ?
C144 C149 H149 119.8 . . ?
C148 C149 H149 119.8 . . ?
C155 C150 C151 119.8(4) . . ?
C155 C150 P6 118.2(3) . . ?
C151 C150 P6 121.8(3) . . ?
C152 C151 C150 120.0(4) . . ?
C152 C151 H151 120.0 . . ?
C150 C151 H151 120.0 . . ?
C153 C152 C151 120.1(4) . . ?
C153 C152 H152 120.0 . . ?
C151 C152 H152 120.0 . . ?
C152 C153 C154 120.4(4) . . ?
C152 C153 H153 119.8 . . ?
C154 C153 H153 119.8 . . ?
C153 C154 C155 120.0(4) . . ?
C153 C154 H154 120.0 . . ?
C155 C154 H154 120.0 . . ?
C150 C155 C154 119.7(4) . . ?
C150 C155 H155 120.1 . . ?
C154 C155 H155 120.1 . . ?
O11 Cl1 O12 110.7(3) . . ?
O11 Cl1 O13 110.4(2) . . ?
O12 Cl1 O13 110.8(2) . . ?
O11 Cl1 O14 108.0(2) . . ?
O12 Cl1 O14 108.0(3) . . ?
O13 Cl1 O14 109.0(2) . . ?
O16 Cl2 O17 108.4(3) . . ?
O16 Cl2 O18 111.1(3) . . ?
O17 Cl2 O18 108.5(2) . . ?
O16 Cl2 O15 109.9(2) . . ?
O17 Cl2 O15 109.1(3) . . ?
O18 Cl2 O15 109.8(2) . . ?
O21 Cl3 O20 109.8(3) . . ?
O21 Cl3 O22 111.2(3) . . ?
O20 Cl3 O22 107.3(2) . . ?
O21 Cl3 O19 109.7(3) . . ?
O20 Cl3 O19 107.6(2) . . ?
O22 Cl3 O19 111.2(3) . . ?
O26 Cl4 O24 118.5(3) . . ?
O26 Cl4 O25 107.3(3) . . ?
O24 Cl4 O25 105.9(3) . . ?
O26 Cl4 O23 105.7(3) . . ?
O24 Cl4 O23 108.2(2) . . ?
O25 Cl4 O23 111.3(3) . . ?
C158 O26A H26A 109.5 . . ?
O26A C158 C159 105.0(19) . . ?
O26A C158 H15I 110.7 . . ?
C159 C158 H15I 110.7 . . ?
O26A C158 H15J 110.7 . . ?
C159 C158 H15J 110.7 . . ?
H15I C158 H15J 108.8 . . ?
C158 C159 H15K 109.5 . . ?
C158 C159 H15L 109.5 . . ?
H15K C159 H15L 109.5 . . ?
C158 C159 H15M 109.5 . . ?
H15K C159 H15M 109.5 . . ?
H15L C159 H15M 109.5 . . ?
C78 O27 H27A 109.5 . . ?
O27 C78 C79 109.5(5) . . ?
O27 C78 H78A 109.8 . . ?
C79 C78 H78A 109.8 . . ?
O27 C78 H78B 109.8 . . ?
C79 C78 H78B 109.8 . . ?
H78A C78 H78B 108.2 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C156 O28 H28 109.5 . . ?
O28 C156 C157 113.4(8) . . ?
O28 C156 H15D 108.9 . . ?
C157 C156 H15D 108.9 . . ?
O28 C156 H15E 108.9 . . ?
C157 C156 H15E 108.9 . . ?
H15D C156 H15E 107.7 . . ?
C156 C157 H15F 109.5 . . ?
C156 C157 H15G 109.5 . . ?
H15F C157 H15G 109.5 . . ?
C156 C157 H15H 109.5 . . ?
H15F C157 H15H 109.5 . . ?
H15G C157 H15H 109.5 . . ?
O30A Cl5A O31A 104.1(15) . . ?
O30A Cl5A O32A 109.5(15) . . ?
O31A Cl5A O32A 116.4(15) . . ?
O30A Cl5A O29A 113.8(14) . . ?
O31A Cl5A O29A 112.5(14) . . ?
O32A Cl5A O29A 100.9(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6N O36 0.88 1.84 2.698(5) 164.4 2_666 yes
C21 H21 O21 0.95 2.45 3.325(6) 152.5 . yes
C20 H20 O15 0.95 2.59 3.233(5) 125.1 . yes
C15 H15A O19 0.98 2.65 3.280(5) 122.0 . yes
C11 H11 O13 0.95 2.48 3.187(5) 131.6 1_545 yes
C2 H2 O33^a 0.95 2.43 3.308(6) 152.9 2_666 yes
C2 H2 O26A^b 0.95 2.60 3.433(16) 146.0 2_666 yes
C24 H24 O11 0.95 2.48 3.277(6) 141.1 . yes
C30 H30 O19 0.95 2.48 3.232(6) 136.4 . yes
C31 H31 O26A^b 0.95 2.54 3.444(17) 159.3 1_545 yes
C32 H32 O24^a 0.95 2.65 3.380(6) 133.7 1_545 yes
C38 H38 O13 0.95 2.54 3.383(6) 148.2 2_666 yes
C39 H39 O1 0.95 2.29 3.235(4) 174.6 . yes
C43 H43 O12 0.95 2.52 3.251(5) 133.9 1_545 yes
C47 H47 N5 0.95 2.53 3.461(5) 165.3 . yes
C57 H57 O5 0.95 2.63 3.566(4) 170.0 . yes
C63 H63 O2 0.95 2.42 3.301(5) 154.8 . yes
C68 H68 O24^a 0.95 2.55 3.434(6) 155.2 2_666 yes
C68 H68 O23^a 0.95 2.65 3.338(6) 129.3 2_666 yes
N13 H13N N7 0.88 1.89 2.763(4) 174.9 . yes
C91 H91 O16 0.95 2.59 3.324(5) 134.1 1_565 yes
C104 H104 O20 0.95 2.56 3.355(5) 142.0 1_665 yes
C105 H105 O22 0.95 2.60 3.483(6) 154.2 1_665 yes
C107 H107 O26^a 0.95 2.61 3.318(6) 131.4 1_655 yes
C112 H112 O17 0.95 2.56 3.505(6) 175.3 . yes
C112 H112 O18 0.95 2.64 3.346(5) 131.7 . yes
C118 H118 O16 0.95 2.63 3.462(6) 146.4 2_765 yes
C119 H119 O7 0.95 2.33 3.268(4) 170.2 . yes
C122 H122 O16 0.95 2.63 3.249(5) 123.3 1_565 yes
C123 H123 O15 0.95 2.61 3.329(5) 132.5 1_565 yes
C127 H127 N8 0.95 2.53 3.450(5) 162.2 . yes
C129 H129 O33^a 0.95 2.36 3.112(6) 135.5 . yes
C137 H137 O10 0.95 2.59 3.532(4) 170.0 . yes
C145 H145 O6 0.95 2.64 3.439(5) 142.5 . yes
C146 H146 O17 0.95 2.58 3.210(6) 123.9 . yes
C154 H154 O20 0.95 2.35 3.259(6) 160.3 2_665 yes
O26A^b H26A^b O31A^b 0.84 2.51 3.07(2) 125.2 . yes
C158^b H15J^b O31A^b 0.99 2.16 2.89(3) 129.3 . yes
O27 H27A O21 0.84 1.94 2.752(6) 162.0 . yes

_refine_diff_density_max         2.016
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.102

