# Supplementary Information (SI) for Dalton Transactions.
# 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 
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data_CCDC_2422425
_database_code_depnum_ccdc_archive 'CCDC 2422425'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2025-03-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Dy(TMPO)2(SCN)3(H2O)2]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H52 Dy N9 O10 P2 S3'
_chemical_formula_sum            'C27 H52 Dy N9 O10 P2 S3'
_chemical_formula_weight         983.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0947(4)
_cell_length_b                   13.1152(5)
_cell_length_c                   17.2101(7)
_cell_angle_alpha                69.7420(10)
_cell_angle_beta                 73.8000(10)
_cell_angle_gamma                86.7990(10)
_cell_volume                     2050.60(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    286.1
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71101   10.103   13.127   17.216   69.700   73.802   86.778
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24503
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.370
_diffrn_reflns_theta_min         2.618
_diffrn_ambient_temperature      286.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6619
_reflns_number_total             7506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0102(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+3.0572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B
 0.96 with sigma of 0.02
 H3A-H3B
 1.52 with sigma of 0.02
 O4-H4A = O4-H4B
 0.96 with sigma of 0.02
 H4A-H4B
 1.52 with sigma of 0.02
 C25-O10 \\sim C25'-O10'
 with sigma of 0.01
 C26-O10 \\sim C26'-O10'
 with sigma of 0.01
3. Others
 Sof(C24')=Sof(H24C)=Sof(H24D)=Sof(C25')=Sof(H25C)=Sof(H25D)=Sof(O10')=
 Sof(C26')=Sof(H26C)=Sof(H26D)=Sof(C27')=Sof(H27C)=Sof(H27D)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(O10)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C11(H11A,H11B), C8(H8A,H8B), C12(H12A,H12B), C14(H14A,H14B),
 C7(H7A,H7B), C23(H23A,H23B), C16(H16A,H16B), C19(H19A,H19B), C13(H13A,H13B),
 C20(H20A,H20B), C5(H5A,H5B), C6(H6A,H6B), C22(H22A,H22B), C21(H21A,H21B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C24'(H24C,
 H24D), C25'(H25C,H25D), C26'(H26C,H26D), C27'(H27C,H27D), C10(H10A,H10B),
 C9(H9A,H9B), C17(H17A,H17B), C18(H18A,H18B), C4(H4C,H4D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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 0.51710(2) 0.77513(2) 0.72810(2) 0.02764(7) Uani 1 1 d . . . . .
P1 P 0.19943(8) 0.91729(7) 0.78202(5) 0.02640(18) Uani 1 1 d . . . . .
P2 P 0.70509(9) 0.52936(7) 0.71806(5) 0.0308(2) Uani 1 1 d . . . . .
S3 S 0.72185(15) 1.08206(11) 0.79272(12) 0.0782(4) Uani 1 1 d . . . . .
S1 S 0.15736(16) 0.45320(12) 0.87402(12) 0.0942(5) Uani 1 1 d . . . . .
O2 O 0.6655(2) 0.64459(18) 0.70434(14) 0.0315(5) Uani 1 1 d . . . . .
O1 O 0.3317(2) 0.86060(19) 0.77811(16) 0.0354(5) Uani 1 1 d . . . . .
O4 O 0.6997(3) 0.8678(2) 0.60261(17) 0.0496(7) Uani 1 1 d D . . . .
O3 O 0.5497(3) 0.6917(2) 0.86645(16) 0.0424(6) Uani 1 1 d D . . . .
N5 N 0.0603(3) 0.8388(2) 0.81438(18) 0.0321(6) Uani 1 1 d . . . . .
N6 N 0.1975(3) 1.0031(2) 0.68731(18) 0.0334(6) Uani 1 1 d . . . . .
N4 N 0.1868(3) 0.9839(2) 0.84800(18) 0.0327(6) Uani 1 1 d . . . . .
N7 N 0.6770(3) 0.4442(2) 0.81714(18) 0.0360(7) Uani 1 1 d . . . . .
N9 N 0.8745(3) 0.5318(3) 0.6811(2) 0.0451(8) Uani 1 1 d . . . . .
N8 N 0.6184(4) 0.4771(2) 0.6730(2) 0.0422(8) Uani 1 1 d . . . . .
N2 N 0.4153(4) 0.8058(3) 0.6111(2) 0.0465(8) Uani 1 1 d . . . . .
N1 N 0.3536(3) 0.6244(3) 0.7917(2) 0.0464(8) Uani 1 1 d . . . . .
N3 N 0.6151(3) 0.9244(3) 0.7500(2) 0.0505(9) Uani 1 1 d . . . . .
C15 C 0.3261(4) 1.0631(3) 0.6302(2) 0.0392(8) Uani 1 1 d . . . . .
H15A H 0.3653 1.0313 0.5861 0.047 Uiso 1 1 calc R U . . .
H15B H 0.3919 1.0572 0.6631 0.047 Uiso 1 1 calc R U . . .
O5 O 0.1992(4) 1.1286(3) 0.9337(2) 0.0766(10) Uani 1 1 d . . . . .
C11 C 0.0434(4) 0.7680(3) 0.7672(3) 0.0377(8) Uani 1 1 d . . . . .
H11A H 0.0813 0.6978 0.7899 0.045 Uiso 1 1 calc R U . . .
H11B H 0.0923 0.8006 0.7066 0.045 Uiso 1 1 calc R U . . .
C8 C -0.0138(4) 0.7892(3) 0.9063(2) 0.0412(9) Uani 1 1 d . . . . .
H8A H -0.0023 0.8357 0.9374 0.049 Uiso 1 1 calc R U . . .
H8B H 0.0232 0.7192 0.9307 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0860(4) 1.0203(3) 0.6463(2) 0.0413(9) Uani 1 1 d . . . . .
H12A H 0.0001 0.9890 0.6894 0.050 Uiso 1 1 calc R U . . .
H12B H 0.1048 0.9836 0.6044 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3014(4) 1.1811(3) 0.5882(3) 0.0439(9) Uani 1 1 d . . . . .
H14A H 0.2709 1.2148 0.6319 0.053 Uiso 1 1 calc R U . . .
H14B H 0.3870 1.2183 0.5482 0.053 Uiso 1 1 calc R U . . .
C1 C 0.2706(4) 0.5532(3) 0.8272(3) 0.0434(9) Uani 1 1 d . . . . .
C7 C 0.2573(4) 0.9556(3) 0.9158(3) 0.0453(9) Uani 1 1 d . . . . .
H7A H 0.3345 0.9110 0.9032 0.054 Uiso 1 1 calc R U . . .
H7B H 0.1941 0.9143 0.9707 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5584(5) 0.5449(3) 0.6043(3) 0.0510(11) Uani 1 1 d . . . . .
H23A H 0.6213 0.5524 0.5484 0.061 Uiso 1 1 calc R U . . .
H23B H 0.5434 0.6169 0.6082 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5391(4) 0.3925(3) 0.8681(2) 0.0437(9) Uani 1 1 d . . . . .
H16A H 0.4886 0.3846 0.8299 0.052 Uiso 1 1 calc R U . . .
H16B H 0.4874 0.4379 0.8990 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7549(4) 0.4534(4) 0.8753(3) 0.0498(10) Uani 1 1 d . . . . .
H19A H 0.7099 0.5026 0.9046 0.060 Uiso 1 1 calc R U . . .
H19B H 0.8474 0.4832 0.8421 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6584(4) 0.9908(3) 0.7676(3) 0.0425(9) Uani 1 1 d . . . . .
C13 C 0.0710(4) 1.1398(3) 0.6019(3) 0.0517(10) Uani 1 1 d . . . . .
H13A H 0.0019 1.1486 0.5709 0.062 Uiso 1 1 calc R U . . .
H13B H 0.0393 1.1745 0.6449 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6344(6) 0.3662(3) 0.6702(3) 0.0642(13) Uani 1 1 d . . . . .
H20A H 0.6686 0.3208 0.7177 0.077 Uiso 1 1 calc R U . . .
H20B H 0.7010 0.3678 0.6167 0.077 Uiso 1 1 calc R U . . .
C5 C 0.1388(6) 1.1591(4) 0.8646(3) 0.0656(13) Uani 1 1 d . . . . .
H5A H 0.2082 1.1963 0.8112 0.079 Uiso 1 1 calc R U . . .
H5B H 0.0665 1.2093 0.8734 0.079 Uiso 1 1 calc R U . . .
C6 C 0.3081(5) 1.0575(4) 0.9210(4) 0.0676(14) Uani 1 1 d . . . . .
H6A H 0.3498 1.0388 0.9683 0.081 Uiso 1 1 calc R U . . .
H6B H 0.3785 1.0945 0.8681 0.081 Uiso 1 1 calc R U . . .
C22 C 0.4251(6) 0.4929(4) 0.6140(4) 0.0719(14) Uani 1 1 d . . . . .
H22A H 0.3612 0.4896 0.6687 0.086 Uiso 1 1 calc R U . . .
H22B H 0.3858 0.5372 0.5684 0.086 Uiso 1 1 calc R U . . .
C21 C 0.4988(7) 0.3199(4) 0.6762(4) 0.0870(19) Uani 1 1 d . . . . .
H21A H 0.5112 0.2479 0.6720 0.104 Uiso 1 1 calc R U . . .
H21B H 0.4353 0.3124 0.7319 0.104 Uiso 1 1 calc R U . . .
C24 C 0.9305(12) 0.6143(9) 0.5964(7) 0.049(3) Uani 0.587(12) 1 d . . P A 1
H24A H 0.8964 0.6851 0.5961 0.059 Uiso 0.587(12) 1 calc R U P A 1
H24B H 0.9040 0.5963 0.5526 0.059 Uiso 0.587(12) 1 calc R U P A 1
C25 C 1.0832(9) 0.6153(7) 0.5800(7) 0.064(3) Uani 0.587(12) 1 d D . P A 1
H25A H 1.1092 0.6182 0.6293 0.077 Uiso 0.587(12) 1 calc R U P A 1
H25B H 1.1266 0.6773 0.5299 0.077 Uiso 0.587(12) 1 calc R U P A 1
O10 O 1.125(3) 0.5093(13) 0.564(3) 0.086(7) Uani 0.587(12) 1 d D . P A 1
C26 C 1.0830(10) 0.4331(8) 0.6565(9) 0.073(3) Uani 0.587(12) 1 d D . P A 1
H26A H 1.1093 0.4642 0.6940 0.087 Uiso 0.587(12) 1 calc R U P A 1
H26B H 1.1256 0.3638 0.6620 0.087 Uiso 0.587(12) 1 calc R U P A 1
C27 C 0.9280(10) 0.4196(7) 0.6785(8) 0.055(3) Uani 0.587(12) 1 d . . P A 1
H27A H 0.8919 0.3630 0.7340 0.066 Uiso 0.587(12) 1 calc R U P A 1
H27B H 0.9012 0.4011 0.6349 0.066 Uiso 0.587(12) 1 calc R U P A 1
C24' C 0.9635(14) 0.6366(12) 0.6169(9) 0.036(3) Uani 0.413(12) 1 d . . P A 2
H24C H 0.9061 0.6990 0.6063 0.043 Uiso 0.413(12) 1 calc R U P A 2
H24D H 1.0348 0.6516 0.6398 0.043 Uiso 0.413(12) 1 calc R U P A 2
C25' C 1.0273(10) 0.6122(8) 0.5343(7) 0.041(3) Uani 0.413(12) 1 d D . P A 2
H25C H 0.9596 0.5806 0.5178 0.049 Uiso 0.413(12) 1 calc R U P A 2
H25D H 1.0717 0.6767 0.4869 0.049 Uiso 0.413(12) 1 calc R U P A 2
O10' O 1.132(3) 0.5304(19) 0.564(3) 0.072(7) Uani 0.413(12) 1 d D . P A 2
C26' C 1.0395(15) 0.4288(9) 0.6129(10) 0.055(4) Uani 0.413(12) 1 d D . P A 2
H26C H 1.0925 0.3638 0.6208 0.067 Uiso 0.413(12) 1 calc R U P A 2
H26D H 0.9710 0.4241 0.5843 0.067 Uiso 0.413(12) 1 calc R U P A 2
C27' C 0.9733(13) 0.4458(11) 0.6981(8) 0.043(3) Uani 0.413(12) 1 d . . P A 2
H27C H 0.9261 0.3791 0.7411 0.051 Uiso 0.413(12) 1 calc R U P A 2
H27D H 1.0428 0.4678 0.7190 0.051 Uiso 0.413(12) 1 calc R U P A 2
C10 C -0.1078(4) 0.7536(3) 0.7775(3) 0.0440(9) Uani 1 1 d . . . . .
H10A H -0.1434 0.8235 0.7509 0.053 Uiso 1 1 calc R U . . .
H10B H -0.1205 0.7053 0.7481 0.053 Uiso 1 1 calc R U . . .
O6 O -0.1840(3) 0.7093(2) 0.86696(17) 0.0462(7) Uani 1 1 d . . . . .
C9 C -0.1642(4) 0.7749(3) 0.9144(2) 0.0451(9) Uani 1 1 d . . . . .
H9A H -0.2138 0.7409 0.9746 0.054 Uiso 1 1 calc R U . . .
H9B H -0.2016 0.8456 0.8930 0.054 Uiso 1 1 calc R U . . .
O7 O 0.1989(3) 1.1920(2) 0.54294(17) 0.0509(7) Uani 1 1 d . . . . .
O9 O 0.4407(4) 0.3858(3) 0.6104(2) 0.0813(11) Uani 1 1 d . . . . .
O8 O 0.6292(3) 0.2928(3) 0.98769(17) 0.0573(8) Uani 1 1 d . . . . .
C17 C 0.5544(5) 0.2834(4) 0.9305(3) 0.0562(11) Uani 1 1 d . . . . .
H17A H 0.4637 0.2495 0.9638 0.067 Uiso 1 1 calc R U . . .
H17B H 0.6030 0.2374 0.8991 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7623(5) 0.3444(4) 0.9401(3) 0.0648(13) Uani 1 1 d . . . . .
H18A H 0.8165 0.2983 0.9108 0.078 Uiso 1 1 calc R U . . .
H18B H 0.8092 0.3526 0.9799 0.078 Uiso 1 1 calc R U . . .
S2 S 0.28881(14) 0.86292(10) 0.47855(8) 0.0617(3) Uani 1 1 d . . . . .
C2 C 0.3615(4) 0.8295(3) 0.5567(2) 0.0368(8) Uani 1 1 d . . . . .
H4A H 0.730(5) 0.845(3) 0.554(2) 0.084(17) Uiso 1 1 d D . . . .
H3A H 0.487(3) 0.690(4) 0.9195(19) 0.079(16) Uiso 1 1 d D . . . .
H3B H 0.639(2) 0.695(4) 0.873(3) 0.090(18) Uiso 1 1 d D . . . .
H4B H 0.707(6) 0.9446(16) 0.582(3) 0.11(2) Uiso 1 1 d D . . . .
C4 C 0.0791(4) 1.0621(3) 0.8575(3) 0.0475(10) Uani 1 1 d . . . . .
H4C H 0.0041 1.0283 0.9087 0.057 Uiso 1 1 calc R U . . .
H4D H 0.0424 1.0845 0.8080 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.280(2) . ?
Dy1 O1 2.244(2) . ?
Dy1 O4 2.398(3) . ?
Dy1 O3 2.360(2) . ?
Dy1 N2 2.412(3) . ?
Dy1 N1 2.385(3) . ?
Dy1 N3 2.427(3) . ?
P1 O1 1.488(2) . ?
P1 N5 1.634(3) . ?
P1 N6 1.634(3) . ?
P1 N4 1.631(3) . ?
P2 O2 1.496(2) . ?
P2 N7 1.638(3) . ?
P2 N9 1.648(3) . ?
P2 N8 1.628(3) . ?
S3 C3 1.621(4) . ?
S1 C1 1.612(4) . ?
O4 H4A 0.944(19) . ?
O4 H4B 0.944(19) . ?
O3 H3A 0.945(19) . ?
O3 H3B 0.942(19) . ?
N5 C11 1.473(4) . ?
N5 C8 1.472(4) . ?
N6 C15 1.461(4) . ?
N6 C12 1.457(4) . ?
N4 C7 1.462(4) . ?
N4 C4 1.468(4) . ?
N7 C16 1.476(5) . ?
N7 C19 1.472(5) . ?
N9 C24 1.459(11) . ?
N9 C27 1.550(9) . ?
N9 C24' 1.565(14) . ?
N9 C27' 1.470(12) . ?
N8 C23 1.471(5) . ?
N8 C20 1.470(5) . ?
N2 C2 1.154(5) . ?
N1 C1 1.164(5) . ?
N3 C3 1.158(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.505(5) . ?
O5 C5 1.412(6) . ?
O5 C6 1.420(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.502(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.501(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.507(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 O7 1.433(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.497(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.484(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.493(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.491(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 O7 1.433(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.491(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.494(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 O9 1.424(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 O9 1.417(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.487(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 O10 1.52(3) . ?
O10 C26 1.51(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.509(15) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C24' C25' 1.524(18) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C25' O10' 1.52(3) . ?
O10' C26' 1.51(3) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C26' C27' 1.52(2) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 O6 1.439(5) . ?
O6 C9 1.429(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O8 C17 1.436(5) . ?
O8 C18 1.428(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
S2 C2 1.626(4) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O4 74.26(9) . . ?
O2 Dy1 O3 79.61(9) . . ?
O2 Dy1 N2 99.00(10) . . ?
O2 Dy1 N1 82.26(10) . . ?
O2 Dy1 N3 115.82(10) . . ?
O1 Dy1 O2 163.19(9) . . ?
O1 Dy1 O4 122.15(10) . . ?
O1 Dy1 O3 92.43(9) . . ?
O1 Dy1 N2 82.81(10) . . ?
O1 Dy1 N1 81.54(10) . . ?
O1 Dy1 N3 76.24(10) . . ?
O4 Dy1 N2 76.51(11) . . ?
O4 Dy1 N3 70.41(11) . . ?
O3 Dy1 O4 123.31(10) . . ?
O3 Dy1 N2 157.96(11) . . ?
O3 Dy1 N1 77.19(11) . . ?
O3 Dy1 N3 77.68(11) . . ?
N2 Dy1 N3 121.46(12) . . ?
N1 Dy1 O4 144.04(11) . . ?
N1 Dy1 N2 80.82(12) . . ?
N1 Dy1 N3 145.46(12) . . ?
O1 P1 N5 115.61(15) . . ?
O1 P1 N6 111.26(15) . . ?
O1 P1 N4 107.06(14) . . ?
N6 P1 N5 105.05(15) . . ?
N4 P1 N5 108.60(15) . . ?
N4 P1 N6 109.12(15) . . ?
O2 P2 N7 118.38(15) . . ?
O2 P2 N9 106.95(15) . . ?
O2 P2 N8 108.35(14) . . ?
N7 P2 N9 102.51(15) . . ?
N8 P2 N7 105.30(16) . . ?
N8 P2 N9 115.70(18) . . ?
P2 O2 Dy1 153.49(15) . . ?
P1 O1 Dy1 159.19(15) . . ?
Dy1 O4 H4A 123(3) . . ?
Dy1 O4 H4B 119(3) . . ?
H4A O4 H4B 107(3) . . ?
Dy1 O3 H3A 127(3) . . ?
Dy1 O3 H3B 119(3) . . ?
H3A O3 H3B 106(2) . . ?
C11 N5 P1 120.7(2) . . ?
C8 N5 P1 121.9(2) . . ?
C8 N5 C11 110.0(3) . . ?
C15 N6 P1 118.3(2) . . ?
C12 N6 P1 128.1(2) . . ?
C12 N6 C15 113.2(3) . . ?
C7 N4 P1 124.2(2) . . ?
C7 N4 C4 112.7(3) . . ?
C4 N4 P1 121.8(2) . . ?
C16 N7 P2 121.8(2) . . ?
C19 N7 P2 122.0(3) . . ?
C19 N7 C16 109.7(3) . . ?
C24 N9 P2 114.1(5) . . ?
C24 N9 C27 109.0(6) . . ?
C27 N9 P2 112.4(4) . . ?
C24' N9 P2 123.3(5) . . ?
C27' N9 P2 131.1(5) . . ?
C27' N9 C24' 105.7(8) . . ?
C23 N8 P2 122.3(2) . . ?
C20 N8 P2 123.9(3) . . ?
C20 N8 C23 110.0(3) . . ?
C2 N2 Dy1 173.3(3) . . ?
C1 N1 Dy1 175.6(3) . . ?
C3 N3 Dy1 174.4(4) . . ?
N6 C15 H15A 109.4 . . ?
N6 C15 H15B 109.4 . . ?
N6 C15 C14 111.0(3) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C5 O5 C6 110.4(3) . . ?
N5 C11 H11A 110.0 . . ?
N5 C11 H11B 110.0 . . ?
N5 C11 C10 108.6(3) . . ?
H11A C11 H11B 108.3 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
N5 C8 H8A 110.0 . . ?
N5 C8 H8B 110.0 . . ?
N5 C8 C9 108.7(3) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
N6 C12 H12A 109.4 . . ?
N6 C12 H12B 109.4 . . ?
N6 C12 C13 111.1(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O7 C14 C15 110.7(3) . . ?
O7 C14 H14A 109.5 . . ?
O7 C14 H14B 109.5 . . ?
N1 C1 S1 178.3(4) . . ?
N4 C7 H7A 109.8 . . ?
N4 C7 H7B 109.8 . . ?
N4 C7 C6 109.5(3) . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
N8 C23 H23A 109.9 . . ?
N8 C23 H23B 109.9 . . ?
N8 C23 C22 109.1(4) . . ?
H23A C23 H23B 108.3 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
N7 C16 H16A 109.8 . . ?
N7 C16 H16B 109.8 . . ?
N7 C16 C17 109.5(3) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
N7 C19 H19A 109.6 . . ?
N7 C19 H19B 109.6 . . ?
N7 C19 C18 110.2(4) . . ?
H19A C19 H19B 108.1 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
N3 C3 S3 178.7(4) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
O7 C13 C12 111.6(3) . . ?
O7 C13 H13A 109.3 . . ?
O7 C13 H13B 109.3 . . ?
N8 C20 H20A 109.7 . . ?
N8 C20 H20B 109.7 . . ?
N8 C20 C21 109.8(4) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
O5 C5 H5A 109.4 . . ?
O5 C5 H5B 109.4 . . ?
O5 C5 C4 111.2(4) . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
O5 C6 C7 111.5(4) . . ?
O5 C6 H6A 109.3 . . ?
O5 C6 H6B 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O9 C22 C23 112.2(4) . . ?
O9 C22 H22A 109.2 . . ?
O9 C22 H22B 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O9 C21 C20 112.2(4) . . ?
O9 C21 H21A 109.2 . . ?
O9 C21 H21B 109.2 . . ?
N9 C24 H24A 110.5 . . ?
N9 C24 H24B 110.5 . . ?
N9 C24 C25 106.3(8) . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 H24A 110.5 . . ?
C25 C24 H24B 110.5 . . ?
C24 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
C24 C25 O10 104.8(17) . . ?
H25A C25 H25B 108.9 . . ?
O10 C25 H25A 110.8 . . ?
O10 C25 H25B 110.8 . . ?
C26 O10 C25 98(2) . . ?
O10 C26 H26A 110.9 . . ?
O10 C26 H26B 110.9 . . ?
O10 C26 C27 104.4(18) . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
N9 C27 H27A 110.8 . . ?
N9 C27 H27B 110.8 . . ?
C26 C27 N9 104.6(8) . . ?
C26 C27 H27A 110.8 . . ?
C26 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
N9 C24' H24C 110.7 . . ?
N9 C24' H24D 110.7 . . ?
H24C C24' H24D 108.8 . . ?
C25' C24' N9 105.4(10) . . ?
C25' C24' H24C 110.7 . . ?
C25' C24' H24D 110.7 . . ?
C24' C25' H25C 111.8 . . ?
C24' C25' H25D 111.8 . . ?
H25C C25' H25D 109.5 . . ?
O10' C25' C24' 100(3) . . ?
O10' C25' H25C 111.8 . . ?
O10' C25' H25D 111.8 . . ?
C26' O10' C25' 101(3) . . ?
O10' C26' H26C 111.5 . . ?
O10' C26' H26D 111.5 . . ?
O10' C26' C27' 102(3) . . ?
H26C C26' H26D 109.3 . . ?
C27' C26' H26C 111.5 . . ?
C27' C26' H26D 111.5 . . ?
N9 C27' C26' 106.4(10) . . ?
N9 C27' H27C 110.4 . . ?
N9 C27' H27D 110.4 . . ?
C26' C27' H27C 110.4 . . ?
C26' C27' H27D 110.4 . . ?
H27C C27' H27D 108.6 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O6 C10 C11 111.2(3) . . ?
O6 C10 H10A 109.4 . . ?
O6 C10 H10B 109.4 . . ?
C9 O6 C10 111.9(3) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
O6 C9 C8 111.2(3) . . ?
O6 C9 H9A 109.4 . . ?
O6 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C13 O7 C14 109.9(3) . . ?
C21 O9 C22 110.1(4) . . ?
C18 O8 C17 110.6(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
O8 C17 C16 110.9(4) . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
O8 C18 C19 112.6(3) . . ?
O8 C18 H18A 109.1 . . ?
O8 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N2 C2 S2 178.7(4) . . ?
N4 C4 C5 109.6(3) . . ?
N4 C4 H4C 109.8 . . ?
N4 C4 H4D 109.8 . . ?
C5 C4 H4C 109.8 . . ?
C5 C4 H4D 109.8 . . ?
H4C C4 H4D 108.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O7 0.944(19) 1.85(2) 2.789(4) 176(5) 2_676
O3 H3A O8 0.945(19) 1.78(2) 2.718(4) 171(5) 2_667
O3 H3B O6 0.942(19) 1.780(19) 2.714(4) 171(4) 1_655
O4 H4B S2 0.944(19) 2.37(2) 3.313(3) 175(5) 2_676

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N5 C11 C10 -150.0(3) . . . . ?
P1 N5 C8 C9 150.2(3) . . . . ?
P1 N6 C15 C14 -136.0(3) . . . . ?
P1 N6 C12 C13 138.1(3) . . . . ?
P1 N4 C7 C6 140.6(3) . . . . ?
P1 N4 C4 C5 -139.7(3) . . . . ?
P2 N7 C16 C17 150.1(3) . . . . ?
P2 N7 C19 C18 -152.3(3) . . . . ?
P2 N9 C24 C25 171.8(6) . . . . ?
P2 N9 C27 C26 -171.6(8) . . . . ?
P2 N9 C24' C25' -115.3(8) . . . . ?
P2 N9 C27' C26' 116.2(9) . . . . ?
P2 N8 C23 C22 -144.6(3) . . . . ?
P2 N8 C20 C21 145.7(4) . . . . ?
O2 P2 N7 C16 80.1(3) . . . . ?
O2 P2 N7 C19 -68.5(3) . . . . ?
O2 P2 N9 C24 -46.5(6) . . . . ?
O2 P2 N9 C27 -171.3(5) . . . . ?
O2 P2 N9 C24' -18.8(7) . . . . ?
O2 P2 N9 C27' 160.5(9) . . . . ?
O2 P2 N8 C23 21.5(4) . . . . ?
O2 P2 N8 C20 177.4(3) . . . . ?
O1 P1 N5 C11 -59.2(3) . . . . ?
O1 P1 N5 C8 87.6(3) . . . . ?
O1 P1 N6 C15 -36.3(3) . . . . ?
O1 P1 N6 C12 135.8(3) . . . . ?
O1 P1 N4 C7 -23.6(3) . . . . ?
O1 P1 N4 C4 170.7(3) . . . . ?
N5 P1 O1 Dy1 78.8(5) . . . . ?
N5 P1 N6 C15 -162.2(3) . . . . ?
N5 P1 N6 C12 10.0(3) . . . . ?
N5 P1 N4 C7 101.9(3) . . . . ?
N5 P1 N4 C4 -63.8(3) . . . . ?
N5 C11 C10 O6 -57.3(4) . . . . ?
N5 C8 C9 O6 57.9(4) . . . . ?
N6 P1 O1 Dy1 -40.9(5) . . . . ?
N6 P1 N5 C11 63.8(3) . . . . ?
N6 P1 N5 C8 -149.4(3) . . . . ?
N6 P1 N4 C7 -144.1(3) . . . . ?
N6 P1 N4 C4 50.2(3) . . . . ?
N6 C15 C14 O7 -56.0(4) . . . . ?
N6 C12 C13 O7 53.9(4) . . . . ?
N4 P1 O1 Dy1 -160.0(4) . . . . ?
N4 P1 N5 C11 -179.5(3) . . . . ?
N4 P1 N5 C8 -32.8(3) . . . . ?
N4 P1 N6 C15 81.6(3) . . . . ?
N4 P1 N6 C12 -106.3(3) . . . . ?
N4 C7 C6 O5 55.5(5) . . . . ?
N7 P2 O2 Dy1 -48.5(4) . . . . ?
N7 P2 N9 C24 -171.7(6) . . . . ?
N7 P2 N9 C27 63.5(6) . . . . ?
N7 P2 N9 C24' -144.0(7) . . . . ?
N7 P2 N9 C27' 35.2(9) . . . . ?
N7 P2 N8 C23 149.0(3) . . . . ?
N7 P2 N8 C20 -55.0(4) . . . . ?
N7 C16 C17 O8 59.3(4) . . . . ?
N7 C19 C18 O8 -55.5(5) . . . . ?
N9 P2 O2 Dy1 -163.5(3) . . . . ?
N9 P2 N7 C16 -162.6(3) . . . . ?
N9 P2 N7 C19 48.8(3) . . . . ?
N9 P2 N8 C23 -98.6(3) . . . . ?
N9 P2 N8 C20 57.4(4) . . . . ?
N9 C24 C25 O10 71.2(19) . . . . ?
N9 C24' C25' O10' -71.6(19) . . . . ?
N8 P2 O2 Dy1 71.2(3) . . . . ?
N8 P2 N7 C16 -41.1(3) . . . . ?
N8 P2 N7 C19 170.2(3) . . . . ?
N8 P2 N9 C24 74.3(6) . . . . ?
N8 P2 N9 C27 -50.5(6) . . . . ?
N8 P2 N9 C24' 102.0(7) . . . . ?
N8 P2 N9 C27' -78.8(9) . . . . ?
N8 C23 C22 O9 -58.4(5) . . . . ?
N8 C20 C21 O9 56.6(6) . . . . ?
C15 N6 C12 C13 -49.4(4) . . . . ?
C15 C14 O7 C13 60.7(4) . . . . ?
O5 C5 C4 N4 -56.6(5) . . . . ?
C11 N5 C8 C9 -59.9(4) . . . . ?
C11 C10 O6 C9 56.5(4) . . . . ?
C8 N5 C11 C10 59.7(4) . . . . ?
C12 N6 C15 C14 50.7(4) . . . . ?
C12 C13 O7 C14 -59.9(4) . . . . ?
C7 N4 C4 C5 53.2(4) . . . . ?
C23 N8 C20 C21 -55.8(5) . . . . ?
C23 C22 O9 C21 58.5(6) . . . . ?
C16 N7 C19 C18 55.7(4) . . . . ?
C19 N7 C16 C17 -57.9(4) . . . . ?
C20 N8 C23 C22 56.5(5) . . . . ?
C20 C21 O9 C22 -57.3(6) . . . . ?
C5 O5 C6 C7 -60.3(5) . . . . ?
C6 O5 C5 C4 60.7(5) . . . . ?
C24 N9 C27 C26 60.8(13) . . . . ?
C24 C25 O10 C26 -77(3) . . . . ?
C25 O10 C26 C27 77(3) . . . . ?
O10 C26 C27 N9 -69.3(19) . . . . ?
C27 N9 C24 C25 -61.6(12) . . . . ?
C24' N9 C27' C26' -64.4(15) . . . . ?
C24' C25' O10' C26' 80(4) . . . . ?
C25' O10' C26' C27' -79(4) . . . . ?
O10' C26' C27' N9 73(2) . . . . ?
C27' N9 C24' C25' 65.3(13) . . . . ?
C10 O6 C9 C8 -56.7(4) . . . . ?
C17 O8 C18 C19 56.4(5) . . . . ?
C18 O8 C17 C16 -58.1(5) . . . . ?
C4 N4 C7 C6 -52.6(5) . . . . ?

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

data_CCDC_2422428
_database_code_depnum_ccdc_archive 'CCDC 2422428'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2025-04-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Dy(HMPA)4(SCN)2](PF6), DongXY-25Mar26a'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H72 Dy N14 O4 P4 S2, F6 P'
_chemical_formula_sum            'C26 H72 Dy F6 N14 O4 P5 S2'
_chemical_formula_weight         1140.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.6565(13)
_cell_length_b                   24.4382(11)
_cell_length_c                   16.7250(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10895.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13906
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      0.907
_cell_measurement_theta_min      0.813
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52308
_exptl_absorpt_correction_type   'multi-scan & gaussian'
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53430
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6501
_reflns_number_total             9814
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         9814
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0929
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+139.2405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C5 = N4A-C5A = N4-C6 = N5-C7 = N5A-C7A = N5A-C8A = N5-C8 = N3-C4 = N3A-C4A
 = N3-C3 = N3A-C3A = N4A-C6A
 1.46 with sigma of 0.01
 N10-C17 = N10A-C17A = N10-C18 = N10A-C18A = N9A-C16A = N9-C16 = N9-C15 = N9A-
 C15A = N11A-C19A = N11-C19 = N11-C20 = N11A-C20A
 1.46 with sigma of 0.01
 P3A-N11A = P3-N11 = P3A-N9A = P3-N9 = P3A-N10A = P3-N10
 1.64 with sigma of 0.01
 P1-N4 = P1A-N4A = P1A-N3A = P1-N3 = P1-N5 = P1A-N5A
 1.64 with sigma of 0.01
 C6A-C5A = C4-C3 = C7-C8 = C4A-C3A = C6-C5 = C19-C20 = C7A-C8A = C19A-C20A =
 C16-C15 = C16A-C15A = C18-C17 = C17A-C18A
 2.44 with sigma of 0.03
 N11A-N9A = N9A-N10A = N10A-N11A = N9-N10 = N10-N11 = N11-N9
 2.64 with sigma of 0.03
 N3-N5 = N5-N4 = N4-N3 = N3A-N5A = N5A-N4A = N4A-N3A
 2.64 with sigma of 0.03
 P5-F1 \\sim P5-F1A
 with sigma of 0.02
 P5-F2 \\sim P5-F2A
 with sigma of 0.02
 P5-F3 \\sim P5-F3A
 with sigma of 0.02
 N10-C17 \\sim N10-C18
 with sigma of 0.01
 P5-F4 \\sim P5-F4A
 with sigma of 0.02
 P5-F5 \\sim P5-F5A
 with sigma of 0.02
 P5-F6 \\sim P5-F6A
 with sigma of 0.02
 P3-O3 \\sim P3A-O3
 with sigma of 0.01
 P1-O1 \\sim P1A-O1
 with sigma of 0.01
 N13-C23 \\sim N13-C24 \\sim N12-C21 \\sim N12-C22 \\sim N14-C26 \\sim N14-C25
\\sim N7-C11 \\sim N7-C12 ~
 N8-C14 \\sim N6-C10 \\sim N6-C9 \\sim N8-C13
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N9 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N11 \\sim C19: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
N14 \\sim C25: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
P5 \\sim F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim F4 \\sim F4A
\\sim F5 \\sim F5A \\sim F6 \\sim F6A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C5) = Uanis(C5A)
Uanis(C7) = Uanis(C7A)
Uanis(C3A) = Uanis(C3)
Uanis(C15) = Uanis(C15A)
Uanis(C6) = Uanis(C4A)
Uanis(C16A) = Uanis(C16)
Uanis(C17) = Uanis(C17A)
Uanis(C8) = Uanis(C8A)
Uanis(C20) = Uanis(C20A)
Uanis(C18) = Uanis(C18A)
Uanis(P3) = Uanis(P3A)
Uanis(N9) = Uanis(N9A)
Uanis(N11A) = Uanis(N11)
Uanis(N10) = Uanis(N10A)
Uanis(P1) = Uanis(P1A)
Uanis(N4) = Uanis(N4A)
Uanis(N5A) = Uanis(N5)
Uanis(N3A) = Uanis(N3)
4. Rigid body (RIGU) restrains
 N4, N3, C5, C3, C4, C6, N3A, C3A, C4A, N4A, C5A, N5, C8, C7, C7A, N5A, C6A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, C15, C16, N9A, C16A, C15A, N11, C20, C19, N11A, C20A, C19A, N10, C17, C18,
  C18A, N10A, C17A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(F3A)=Sof(F6A)=Sof(F1A)=Sof(F5A)=Sof(F2A)=Sof(F4A)=1-FVAR(1)
 Sof(F6)=Sof(F5)=Sof(F3)=Sof(F2)=Sof(F4)=Sof(F1)=FVAR(1)
 Sof(P3A)=Sof(N11A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C19A)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=
 Sof(N10A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(N9A)=Sof(C16A)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(2)
 Sof(P3)=Sof(N9)=Sof(N11)=Sof(N10)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
 Sof(P1A)=Sof(N3A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(H4AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(N5A)=Sof(N4A)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(3)
 Sof(P1)=Sof(N5)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(N4)=Sof(N3)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=
 Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=FVAR(3)
6.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C15(H15A,H15B,H15C), C5(H5A,H5B,H5C),
 C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C),
 C20A(H20D,H20E,H20F), C19A(H19D,H19E,H19F), C18A(H18D,H18E,H18F), C17A(H17D,
 H17E,H17F), C16A(H16D,H16E,H16F), C15A(H15D,H15E,H15F), C3A(H3AA,H3AB,H3AC),
 C4A(H4AA,H4AB,H4AC), C7A(H7AA,H7AB,H7AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,
 H6AC), C8A(H8AA,H8AB,H8AC)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C23(H23A,H23B,
 H23C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C24(H24A,
 H24B,H24C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C),
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.12150(2) 0.42504(2) 0.26878(3) 0.0500(2) Uani 1 1 d . . . . .
P2 P 0.07130(14) 0.56246(13) 0.2213(2) 0.0675(9) Uani 1 1 d . . . . .
S1 S 0.1168(2) 0.4157(3) 0.5754(2) 0.1221(19) Uani 1 1 d . . . . .
P5 P 0.14586(18) 0.7480(2) 0.4801(3) 0.0932(12) Uani 1 1 d D U . . .
P1 P 0.1841(12) 0.3000(10) 0.2082(16) 0.078(2) Uani 0.235(10) 1 d D . P A 1
P3 P 0.2445(7) 0.4795(12) 0.3354(15) 0.0715(17) Uani 0.388(13) 1 d D . P B 1
P4 P -0.00307(14) 0.36486(14) 0.3059(2) 0.0680(9) Uani 1 1 d . . . . .
S2 S 0.1055(2) 0.4030(3) -0.0319(3) 0.136(2) Uani 1 1 d . . . . .
N2 N 0.1254(5) 0.4272(5) 0.1258(6) 0.083(4) Uani 1 1 d . . . . .
O2 O 0.0891(3) 0.5096(3) 0.2571(5) 0.068(2) Uani 1 1 d . . . . .
N1 N 0.1160(4) 0.4209(5) 0.4102(7) 0.079(3) Uani 1 1 d . . . . .
O4 O 0.0433(3) 0.3918(3) 0.2717(5) 0.062(2) Uani 1 1 d . . . . .
C1 C 0.1165(5) 0.4181(6) 0.4783(7) 0.067(3) Uani 1 1 d . . . . .
C2 C 0.1179(6) 0.4176(7) 0.0594(7) 0.083(4) Uani 1 1 d . . . . .
O1 O 0.1543(4) 0.3405(3) 0.2547(5) 0.073(2) Uani 1 1 d D . . . .
O3 O 0.1981(3) 0.4605(3) 0.2923(5) 0.064(2) Uani 1 1 d D . . . .
N12 N -0.0365(5) 0.4105(5) 0.3531(8) 0.090(4) Uani 1 1 d D . . . .
N6 N 0.0449(5) 0.5513(5) 0.1347(7) 0.098(4) Uani 1 1 d D . . . .
N8 N 0.1177(4) 0.6050(4) 0.2065(8) 0.089(4) Uani 1 1 d D . . . .
N7 N 0.0304(5) 0.5898(5) 0.2807(9) 0.112(5) Uani 1 1 d D . . . .
N13 N -0.0334(5) 0.3373(6) 0.2325(7) 0.111(5) Uani 1 1 d D . . . .
N5 N 0.1421(18) 0.263(2) 0.161(3) 0.109(6) Uani 0.235(10) 1 d D U P A 1
N14 N 0.0061(6) 0.3168(5) 0.3702(7) 0.104(4) Uani 1 1 d D U . C 1
N9 N 0.2800(14) 0.5072(19) 0.267(2) 0.117(7) Uani 0.388(13) 1 d D U P B 1
F6 F 0.0935(7) 0.7336(9) 0.4402(13) 0.126(5) Uani 0.571(9) 1 d D U P D 1
C13 C 0.1629(6) 0.5862(8) 0.1665(13) 0.129(7) Uani 1 1 d D . . . .
H13A H 0.1608 0.5467 0.1577 0.193 Uiso 1 1 calc R U . . .
H13B H 0.1922 0.5944 0.2000 0.193 Uiso 1 1 calc R U . . .
H13C H 0.1663 0.6050 0.1150 0.193 Uiso 1 1 calc R U . . .
C14 C 0.1166(9) 0.6631(5) 0.2242(16) 0.170(11) Uani 1 1 d D . . . .
H14A H 0.1086 0.6836 0.1754 0.255 Uiso 1 1 calc R U . . .
H14B H 0.1495 0.6746 0.2442 0.255 Uiso 1 1 calc R U . . .
H14C H 0.0911 0.6704 0.2649 0.255 Uiso 1 1 calc R U . . .
C8 C 0.090(2) 0.279(4) 0.150(6) 0.119(8) Uani 0.235(10) 1 d D U P A 1
H8A H 0.0860 0.3183 0.1628 0.178 Uiso 0.235(10) 1 calc R U P A 1
H8B H 0.0796 0.2728 0.0947 0.178 Uiso 0.235(10) 1 calc R U P A 1
H8C H 0.0683 0.2578 0.1860 0.178 Uiso 0.235(10) 1 calc R U P A 1
F5 F 0.2012(7) 0.7635(10) 0.5052(14) 0.137(5) Uani 0.571(9) 1 d D U P D 1
C10 C 0.0527(9) 0.5850(9) 0.0643(11) 0.159(10) Uani 1 1 d D . . . .
H10A H 0.0722 0.6175 0.0789 0.238 Uiso 1 1 calc R U . . .
H10B H 0.0202 0.5963 0.0426 0.238 Uiso 1 1 calc R U . . .
H10C H 0.0711 0.5640 0.0238 0.238 Uiso 1 1 calc R U . . .
N11 N 0.2313(16) 0.5267(15) 0.402(2) 0.106(6) Uani 0.388(13) 1 d D U P B 1
N4 N 0.214(2) 0.2605(18) 0.272(2) 0.111(6) Uani 0.235(10) 1 d D U P A 1
C23 C -0.0301(7) 0.3576(8) 0.1510(8) 0.114(6) Uani 1 1 d D . . . .
H23A H -0.0630 0.3711 0.1340 0.171 Uiso 1 1 calc R U . . .
H23B H -0.0194 0.3280 0.1154 0.171 Uiso 1 1 calc R U . . .
H23C H -0.0056 0.3875 0.1486 0.171 Uiso 1 1 calc R U . . .
F3 F 0.1212(9) 0.7452(10) 0.5655(11) 0.135(5) Uani 0.571(9) 1 d D U P D 1
F2 F 0.1284(8) 0.8102(7) 0.4799(13) 0.130(5) Uani 0.571(9) 1 d D U P D 1
C12 C 0.0413(8) 0.5953(8) 0.3654(10) 0.135(8) Uani 1 1 d D . . . .
H12A H 0.0187 0.5717 0.3961 0.203 Uiso 1 1 calc R U . . .
H12B H 0.0365 0.6334 0.3817 0.203 Uiso 1 1 calc R U . . .
H12C H 0.0761 0.5844 0.3756 0.203 Uiso 1 1 calc R U . . .
N3 N 0.2249(18) 0.319(2) 0.140(3) 0.127(6) Uani 0.235(10) 1 d D U P A 1
N10 N 0.2758(16) 0.4295(14) 0.377(3) 0.135(10) Uani 0.388(13) 1 d D U P B 1
C20 C 0.1930(19) 0.568(2) 0.383(3) 0.129(9) Uani 0.388(13) 1 d D U P B 1
H20A H 0.1858 0.5669 0.3255 0.193 Uiso 0.388(13) 1 calc R U P B 1
H20B H 0.1624 0.5594 0.4129 0.193 Uiso 0.388(13) 1 calc R U P B 1
H20C H 0.2053 0.6040 0.3979 0.193 Uiso 0.388(13) 1 calc R U P B 1
C15 C 0.275(3) 0.491(3) 0.183(3) 0.126(10) Uani 0.388(13) 1 d D U P B 1
H15A H 0.2442 0.4703 0.1755 0.189 Uiso 0.388(13) 1 calc R U P B 1
H15B H 0.2741 0.5242 0.1493 0.189 Uiso 0.388(13) 1 calc R U P B 1
H15C H 0.3040 0.4688 0.1674 0.189 Uiso 0.388(13) 1 calc R U P B 1
C9 C 0.0088(7) 0.5067(7) 0.1275(12) 0.124(7) Uani 1 1 d D . . . .
H9A H 0.0046 0.4889 0.1796 0.186 Uiso 1 1 calc R U . . .
H9B H 0.0211 0.4799 0.0886 0.186 Uiso 1 1 calc R U . . .
H9C H -0.0235 0.5213 0.1096 0.186 Uiso 1 1 calc R U . . .
C5 C 0.213(4) 0.260(3) 0.359(2) 0.121(9) Uani 0.235(10) 1 d D U P A 1
H5A H 0.1956 0.2928 0.3784 0.181 Uiso 0.235(10) 1 calc R U P A 1
H5B H 0.1957 0.2273 0.3779 0.181 Uiso 0.235(10) 1 calc R U P A 1
H5C H 0.2476 0.2602 0.3789 0.181 Uiso 0.235(10) 1 calc R U P A 1
C11 C -0.0135(7) 0.6191(10) 0.2516(16) 0.204(14) Uani 1 1 d D . . . .
H11A H -0.0091 0.6279 0.1949 0.306 Uiso 1 1 calc R U . . .
H11B H -0.0177 0.6530 0.2822 0.306 Uiso 1 1 calc R U . . .
H11C H -0.0433 0.5961 0.2583 0.306 Uiso 1 1 calc R U . . .
F4 F 0.1668(9) 0.7541(10) 0.3933(10) 0.134(5) Uani 0.571(9) 1 d D U P D 1
C3 C 0.250(4) 0.368(3) 0.171(5) 0.141(8) Uani 0.235(10) 1 d D U P A 1
H3A H 0.2540 0.3645 0.2295 0.211 Uiso 0.235(10) 1 calc R U P A 1
H3B H 0.2836 0.3708 0.1467 0.211 Uiso 0.235(10) 1 calc R U P A 1
H3C H 0.2305 0.4003 0.1588 0.211 Uiso 0.235(10) 1 calc R U P A 1
C24 C -0.0771(8) 0.3027(10) 0.2448(15) 0.181(10) Uani 1 1 d D U . . .
H24A H -0.0695 0.2751 0.2856 0.271 Uiso 1 1 calc R U . . .
H24B H -0.0859 0.2845 0.1945 0.271 Uiso 1 1 calc R U . . .
H24C H -0.1054 0.3252 0.2627 0.271 Uiso 1 1 calc R U . . .
C22 C -0.0184(8) 0.4645(7) 0.3745(14) 0.149(8) Uani 1 1 d D U . . .
H22A H -0.0142 0.4667 0.4326 0.224 Uiso 1 1 calc R U . . .
H22B H -0.0428 0.4921 0.3571 0.224 Uiso 1 1 calc R U . . .
H22C H 0.0139 0.4712 0.3483 0.224 Uiso 1 1 calc R U . . .
C26 C 0.0086(9) 0.3238(8) 0.4561(7) 0.145(9) Uani 1 1 d D . . . .
H26A H 0.0435 0.3205 0.4738 0.217 Uiso 1 1 calc R U . C 1
H26B H -0.0118 0.2957 0.4823 0.217 Uiso 1 1 calc R U . C 1
H26C H -0.0042 0.3601 0.4704 0.217 Uiso 1 1 calc R U . C 1
C17 C 0.251(3) 0.382(3) 0.412(6) 0.166(9) Uani 0.388(13) 1 d D U P B 1
H17A H 0.2147 0.3862 0.4082 0.249 Uiso 0.388(13) 1 calc R U P B 1
H17B H 0.2615 0.3488 0.3833 0.249 Uiso 0.388(13) 1 calc R U P B 1
H17C H 0.2609 0.3787 0.4684 0.249 Uiso 0.388(13) 1 calc R U P B 1
C4 C 0.218(4) 0.321(3) 0.054(3) 0.16(3) Uani 0.235(10) 1 d D U P A 1
H4A H 0.2006 0.2873 0.0366 0.235 Uiso 0.235(10) 1 calc R U P A 1
H4B H 0.1975 0.3527 0.0397 0.235 Uiso 0.235(10) 1 calc R U P A 1
H4C H 0.2506 0.3231 0.0276 0.235 Uiso 0.235(10) 1 calc R U P A 1
C6 C 0.239(4) 0.213(3) 0.236(4) 0.142(9) Uani 0.235(10) 1 d D U P A 1
H6A H 0.2378 0.2162 0.1780 0.213 Uiso 0.235(10) 1 calc R U P A 1
H6B H 0.2739 0.2125 0.2543 0.213 Uiso 0.235(10) 1 calc R U P A 1
H6C H 0.2220 0.1797 0.2533 0.213 Uiso 0.235(10) 1 calc R U P A 1
C7 C 0.151(3) 0.205(2) 0.143(4) 0.130(7) Uani 0.235(10) 1 d D U P A 1
H7A H 0.1860 0.1964 0.1514 0.195 Uiso 0.235(10) 1 calc R U P A 1
H7B H 0.1299 0.1827 0.1790 0.195 Uiso 0.235(10) 1 calc R U P A 1
H7C H 0.1412 0.1978 0.0876 0.195 Uiso 0.235(10) 1 calc R U P A 1
C25 C 0.0293(10) 0.2652(7) 0.3484(13) 0.167(8) Uani 1 1 d D U . C 1
H25A H 0.0216 0.2568 0.2924 0.250 Uiso 1 1 calc R U . C 1
H25B H 0.0162 0.2360 0.3828 0.250 Uiso 1 1 calc R U . C 1
H25C H 0.0657 0.2680 0.3552 0.250 Uiso 1 1 calc R U . C 1
C21 C -0.0864(7) 0.4007(11) 0.3846(18) 0.201(12) Uani 1 1 d D U . . .
H21A H -0.1033 0.3729 0.3521 0.301 Uiso 1 1 calc R U . . .
H21B H -0.1058 0.4348 0.3831 0.301 Uiso 1 1 calc R U . . .
H21C H -0.0839 0.3879 0.4400 0.301 Uiso 1 1 calc R U . . .
C16 C 0.3249(16) 0.539(3) 0.285(3) 0.144(9) Uani 0.388(13) 1 d D U P B 1
H16A H 0.3253 0.5480 0.3420 0.216 Uiso 0.388(13) 1 calc R U P B 1
H16B H 0.3548 0.5174 0.2716 0.216 Uiso 0.388(13) 1 calc R U P B 1
H16C H 0.3248 0.5728 0.2534 0.216 Uiso 0.388(13) 1 calc R U P B 1
C19 C 0.2439(18) 0.526(2) 0.487(2) 0.128(10) Uani 0.388(13) 1 d D U P B 1
H19A H 0.2696 0.4979 0.4962 0.193 Uiso 0.388(13) 1 calc R U P B 1
H19B H 0.2567 0.5617 0.5027 0.193 Uiso 0.388(13) 1 calc R U P B 1
H19C H 0.2138 0.5171 0.5177 0.193 Uiso 0.388(13) 1 calc R U P B 1
F1 F 0.1602(9) 0.6871(8) 0.4971(15) 0.143(5) Uani 0.571(9) 1 d D U P D 1
C18 C 0.3305(16) 0.426(3) 0.380(4) 0.178(12) Uani 0.388(13) 1 d D U P B 1
H18A H 0.3451 0.4588 0.3558 0.268 Uiso 0.388(13) 1 calc R U P B 1
H18B H 0.3412 0.4235 0.4361 0.268 Uiso 0.388(13) 1 calc R U P B 1
H18C H 0.3418 0.3935 0.3510 0.268 Uiso 0.388(13) 1 calc R U P B 1
F3A F 0.1431(12) 0.7122(13) 0.5575(15) 0.129(6) Uani 0.429(9) 1 d D U P D 2
F6A F 0.0956(9) 0.7758(12) 0.5075(18) 0.136(5) Uani 0.429(9) 1 d D U P D 2
F1A F 0.1156(11) 0.7031(12) 0.4350(18) 0.134(5) Uani 0.429(9) 1 d D U P D 2
F5A F 0.1931(9) 0.7158(12) 0.4469(18) 0.140(5) Uani 0.429(9) 1 d D U P D 2
F2A F 0.1786(11) 0.7879(11) 0.5343(16) 0.127(5) Uani 0.429(9) 1 d D U P D 2
F4A F 0.1476(11) 0.7904(11) 0.4099(15) 0.127(6) Uani 0.429(9) 1 d D U P D 2
P3A P 0.2403(4) 0.4830(7) 0.3423(9) 0.0715(17) Uani 0.612(13) 1 d D . P B 2
N11A N 0.2268(10) 0.5421(8) 0.3838(16) 0.106(6) Uani 0.612(13) 1 d D U P B 2
C20A C 0.1792(10) 0.5514(14) 0.425(2) 0.129(9) Uani 0.612(13) 1 d D U P B 2
H20D H 0.1607 0.5168 0.4288 0.193 Uiso 0.612(13) 1 calc R U P B 2
H20E H 0.1858 0.5655 0.4789 0.193 Uiso 0.612(13) 1 calc R U P B 2
H20F H 0.1592 0.5781 0.3951 0.193 Uiso 0.612(13) 1 calc R U P B 2
C19A C 0.2566(12) 0.5920(11) 0.376(2) 0.172(19) Uani 0.612(13) 1 d D U P B 2
H19D H 0.2880 0.5837 0.3480 0.258 Uiso 0.612(13) 1 calc R U P B 2
H19E H 0.2376 0.6192 0.3454 0.258 Uiso 0.612(13) 1 calc R U P B 2
H19F H 0.2641 0.6066 0.4292 0.258 Uiso 0.612(13) 1 calc R U P B 2
C18A C 0.2687(16) 0.4596(16) 0.4950(17) 0.178(12) Uani 0.612(13) 1 d D U P B 2
H18D H 0.2729 0.4994 0.4952 0.268 Uiso 0.612(13) 1 calc R U P B 2
H18E H 0.2414 0.4496 0.5314 0.268 Uiso 0.612(13) 1 calc R U P B 2
H18F H 0.2999 0.4422 0.5128 0.268 Uiso 0.612(13) 1 calc R U P B 2
N10A N 0.2566(12) 0.4412(10) 0.4143(14) 0.135(10) Uani 0.612(13) 1 d D U P B 2
C17A C 0.250(2) 0.3819(12) 0.409(4) 0.166(9) Uani 0.612(13) 1 d D U P B 2
H17D H 0.2417 0.3717 0.3543 0.249 Uiso 0.612(13) 1 calc R U P B 2
H17E H 0.2806 0.3635 0.4261 0.249 Uiso 0.612(13) 1 calc R U P B 2
H17F H 0.2221 0.3709 0.4447 0.249 Uiso 0.612(13) 1 calc R U P B 2
N9A N 0.2893(7) 0.4919(13) 0.2846(14) 0.117(7) Uani 0.612(13) 1 d D U P B 2
C16A C 0.3407(9) 0.4842(17) 0.3138(19) 0.144(9) Uani 0.612(13) 1 d D U P B 2
H16D H 0.3398 0.4736 0.3703 0.216 Uiso 0.612(13) 1 calc R U P B 2
H16E H 0.3571 0.4553 0.2827 0.216 Uiso 0.612(13) 1 calc R U P B 2
H16F H 0.3594 0.5184 0.3079 0.216 Uiso 0.612(13) 1 calc R U P B 2
C15A C 0.2865(15) 0.5077(19) 0.2007(16) 0.126(10) Uani 0.612(13) 1 d D U P B 2
H15D H 0.2513 0.5121 0.1853 0.189 Uiso 0.612(13) 1 calc R U P B 2
H15E H 0.3043 0.5424 0.1929 0.189 Uiso 0.612(13) 1 calc R U P B 2
H15F H 0.3020 0.4793 0.1677 0.189 Uiso 0.612(13) 1 calc R U P B 2
P1A P 0.1748(3) 0.2895(2) 0.2188(5) 0.078(2) Uani 0.765(10) 1 d D . P A 2
N3A N 0.2343(4) 0.2993(8) 0.2006(12) 0.127(6) Uani 0.765(10) 1 d D U P A 2
C3A C 0.2501(12) 0.3449(9) 0.1506(16) 0.141(8) Uani 0.765(10) 1 d D U P A 2
H3AA H 0.2216 0.3694 0.1414 0.211 Uiso 0.765(10) 1 calc R U P A 2
H3AB H 0.2771 0.3650 0.1775 0.211 Uiso 0.765(10) 1 calc R U P A 2
H3AC H 0.2624 0.3309 0.0993 0.211 Uiso 0.765(10) 1 calc R U P A 2
C4A C 0.2728(9) 0.2591(10) 0.2197(16) 0.142(9) Uani 0.765(10) 1 d D U P A 2
H4AA H 0.2584 0.2303 0.2534 0.213 Uiso 0.765(10) 1 calc R U P A 2
H4AB H 0.2856 0.2429 0.1701 0.213 Uiso 0.765(10) 1 calc R U P A 2
H4AC H 0.3003 0.2770 0.2483 0.213 Uiso 0.765(10) 1 calc R U P A 2
C7A C 0.1735(9) 0.2537(11) 0.0645(12) 0.130(7) Uani 0.765(10) 1 d D U P A 2
H7AA H 0.2098 0.2547 0.0746 0.195 Uiso 0.765(10) 1 calc R U P A 2
H7AB H 0.1631 0.2160 0.0537 0.195 Uiso 0.765(10) 1 calc R U P A 2
H7AC H 0.1656 0.2768 0.0183 0.195 Uiso 0.765(10) 1 calc R U P A 2
N5A N 0.1470(7) 0.2741(8) 0.1343(7) 0.109(6) Uani 0.765(10) 1 d D U P A 2
N4A N 0.1677(8) 0.2376(5) 0.2797(8) 0.111(6) Uani 0.765(10) 1 d D U P A 2
C5A C 0.1793(11) 0.2423(9) 0.3643(9) 0.121(9) Uani 0.765(10) 1 d D U P A 2
H5AA H 0.1863 0.2806 0.3774 0.181 Uiso 0.765(10) 1 calc R U P A 2
H5AB H 0.1506 0.2295 0.3958 0.181 Uiso 0.765(10) 1 calc R U P A 2
H5AC H 0.2088 0.2199 0.3767 0.181 Uiso 0.765(10) 1 calc R U P A 2
C6A C 0.1567(18) 0.1817(8) 0.2545(17) 0.209(19) Uani 0.765(10) 1 d D U P A 2
H6AA H 0.1493 0.1813 0.1971 0.314 Uiso 0.765(10) 1 calc R U P A 2
H6AB H 0.1859 0.1584 0.2652 0.314 Uiso 0.765(10) 1 calc R U P A 2
H6AC H 0.1277 0.1680 0.2843 0.314 Uiso 0.765(10) 1 calc R U P A 2
C8A C 0.0925(7) 0.2744(15) 0.1256(14) 0.119(8) Uani 0.765(10) 1 d D U P A 2
H8AA H 0.0771 0.2885 0.1747 0.178 Uiso 0.765(10) 1 calc R U P A 2
H8AB H 0.0831 0.2977 0.0804 0.178 Uiso 0.765(10) 1 calc R U P A 2
H8AC H 0.0806 0.2370 0.1159 0.178 Uiso 0.765(10) 1 calc R 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 N2 2.394(10) . ?
Dy1 O2 2.247(7) . ?
Dy1 N1 2.373(11) . ?
Dy1 O4 2.238(7) . ?
Dy1 O1 2.256(8) . ?
Dy1 O3 2.254(7) . ?
P2 O2 1.502(8) . ?
P2 N6 1.634(13) . ?
P2 N8 1.635(12) . ?
P2 N7 1.618(13) . ?
S1 C1 1.626(13) . ?
P5 F6 1.586(17) . ?
P5 F5 1.579(17) . ?
P5 F3 1.575(16) . ?
P5 F2 1.590(17) . ?
P5 F4 1.561(16) . ?
P5 F1 1.564(18) . ?
P5 F3A 1.565(18) . ?
P5 F6A 1.57(2) . ?
P5 F1A 1.56(2) . ?
P5 F5A 1.58(2) . ?
P5 F2A 1.59(2) . ?
P5 F4A 1.565(17) . ?
P1 O1 1.489(12) . ?
P1 N5 1.641(10) . ?
P1 N4 1.638(10) . ?
P1 N3 1.640(10) . ?
P3 O3 1.504(10) . ?
P3 N9 1.637(10) . ?
P3 N11 1.636(10) . ?
P3 N10 1.635(10) . ?
P4 O4 1.512(8) . ?
P4 N12 1.631(12) . ?
P4 N13 1.616(11) . ?
P4 N14 1.613(12) . ?
S2 C2 1.603(14) . ?
N2 C2 1.153(16) . ?
N1 C1 1.140(15) . ?
O1 P1A 1.488(9) . ?
O3 P3A 1.506(9) . ?
N12 C22 1.450(9) . ?
N12 C21 1.452(9) . ?
N6 C10 1.453(9) . ?
N6 C9 1.458(9) . ?
N8 C13 1.451(9) . ?
N8 C14 1.452(9) . ?
N7 C12 1.454(9) . ?
N7 C11 1.456(9) . ?
N13 C23 1.454(9) . ?
N13 C24 1.455(9) . ?
N5 C8 1.463(10) . ?
N5 C7 1.460(10) . ?
N14 C26 1.449(9) . ?
N14 C25 1.450(9) . ?
N9 C15 1.459(10) . ?
N9 C16 1.459(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N11 C20 1.462(10) . ?
N11 C19 1.461(10) . ?
N4 C5 1.457(10) . ?
N4 C6 1.460(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N3 C3 1.461(10) . ?
N3 C4 1.459(10) . ?
N10 C17 1.461(8) . ?
N10 C18 1.460(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
P3A N11A 1.640(9) . ?
P3A N10A 1.637(9) . ?
P3A N9A 1.639(9) . ?
N11A C20A 1.463(10) . ?
N11A C19A 1.461(10) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C18A N10A 1.460(10) . ?
N10A C17A 1.462(10) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
N9A C16A 1.465(10) . ?
N9A C15A 1.457(10) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
P1A N3A 1.631(9) . ?
P1A N5A 1.638(8) . ?
P1A N4A 1.637(9) . ?
N3A C3A 1.456(10) . ?
N3A C4A 1.456(10) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7A N5A 1.452(9) . ?
N5A C8A 1.461(10) . ?
N4A C5A 1.452(9) . ?
N4A C6A 1.460(10) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 N2 84.8(4) . . ?
O2 Dy1 N1 95.9(4) . . ?
O2 Dy1 O1 169.0(3) . . ?
O2 Dy1 O3 90.5(3) . . ?
N1 Dy1 N2 178.4(4) . . ?
O4 Dy1 N2 94.0(4) . . ?
O4 Dy1 O2 88.7(3) . . ?
O4 Dy1 N1 84.6(3) . . ?
O4 Dy1 O1 91.8(3) . . ?
O4 Dy1 O3 168.6(3) . . ?
O1 Dy1 N2 84.2(3) . . ?
O1 Dy1 N1 95.1(4) . . ?
O3 Dy1 N2 97.3(4) . . ?
O3 Dy1 N1 84.2(3) . . ?
O3 Dy1 O1 91.1(3) . . ?
O2 P2 N6 110.2(6) . . ?
O2 P2 N8 111.6(6) . . ?
O2 P2 N7 108.9(6) . . ?
N6 P2 N8 107.3(7) . . ?
N7 P2 N6 108.8(8) . . ?
N7 P2 N8 109.9(7) . . ?
F6 P5 F2 87.3(12) . . ?
F5 P5 F6 170.6(13) . . ?
F5 P5 F2 92.6(12) . . ?
F3 P5 F6 90.2(13) . . ?
F3 P5 F5 99.1(13) . . ?
F3 P5 F2 85.5(13) . . ?
F4 P5 F6 86.9(12) . . ?
F4 P5 F5 83.8(12) . . ?
F4 P5 F3 175.3(14) . . ?
F4 P5 F2 90.6(11) . . ?
F4 P5 F1 100.0(13) . . ?
F1 P5 F6 94.7(12) . . ?
F1 P5 F5 87.2(13) . . ?
F1 P5 F3 84.0(12) . . ?
F1 P5 F2 169.3(13) . . ?
F3A P5 F6A 87.7(16) . . ?
F3A P5 F5A 92.8(17) . . ?
F3A P5 F2A 84.1(16) . . ?
F3A P5 F4A 172.6(19) . . ?
F6A P5 F5A 174.0(17) . . ?
F6A P5 F2A 92.1(17) . . ?
F1A P5 F3A 88.9(17) . . ?
F1A P5 F6A 90.3(17) . . ?
F1A P5 F5A 83.8(17) . . ?
F1A P5 F2A 172.5(17) . . ?
F1A P5 F4A 96.8(17) . . ?
F5A P5 F2A 93.9(16) . . ?
F4A P5 F6A 87.5(17) . . ?
F4A P5 F5A 92.5(16) . . ?
F4A P5 F2A 90.4(16) . . ?
O1 P1 N5 105(3) . . ?
O1 P1 N4 108(2) . . ?
O1 P1 N3 122(3) . . ?
N4 P1 N5 108.4(17) . . ?
N4 P1 N3 107.4(17) . . ?
N3 P1 N5 106.1(17) . . ?
O3 P3 N9 105(2) . . ?
O3 P3 N11 111(2) . . ?
O3 P3 N10 113(2) . . ?
N11 P3 N9 107.9(16) . . ?
N10 P3 N9 108.2(16) . . ?
N10 P3 N11 110.5(16) . . ?
O4 P4 N12 109.4(5) . . ?
O4 P4 N13 107.6(6) . . ?
O4 P4 N14 116.5(7) . . ?
N13 P4 N12 112.3(8) . . ?
N14 P4 N12 104.9(7) . . ?
N14 P4 N13 106.2(7) . . ?
C2 N2 Dy1 162.0(13) . . ?
P2 O2 Dy1 161.3(5) . . ?
C1 N1 Dy1 175.8(11) . . ?
P4 O4 Dy1 158.0(5) . . ?
N1 C1 S1 178.6(15) . . ?
N2 C2 S2 177.6(17) . . ?
P1 O1 Dy1 150.5(12) . . ?
P1A O1 Dy1 162.1(6) . . ?
P3 O3 Dy1 161.2(12) . . ?
P3A O3 Dy1 156.1(8) . . ?
C22 N12 P4 124.1(11) . . ?
C22 N12 C21 111.4(16) . . ?
C21 N12 P4 124.3(14) . . ?
C10 N6 P2 124.2(13) . . ?
C10 N6 C9 116.9(15) . . ?
C9 N6 P2 118.8(10) . . ?
C13 N8 P2 119.8(10) . . ?
C13 N8 C14 114.8(15) . . ?
C14 N8 P2 125.2(12) . . ?
C12 N7 P2 120.1(12) . . ?
C12 N7 C11 116.1(17) . . ?
C11 N7 P2 122.7(14) . . ?
C23 N13 P4 122.7(10) . . ?
C23 N13 C24 112.3(14) . . ?
C24 N13 P4 122.3(13) . . ?
C8 N5 P1 124(5) . . ?
C7 N5 P1 122(4) . . ?
C7 N5 C8 113(2) . . ?
C26 N14 P4 125.6(11) . . ?
C26 N14 C25 109.5(15) . . ?
C25 N14 P4 122.0(11) . . ?
C15 N9 P3 121(3) . . ?
C15 N9 C16 115(2) . . ?
C16 N9 P3 123(3) . . ?
N8 C13 H13A 109.5 . . ?
N8 C13 H13B 109.5 . . ?
N8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N8 C14 H14A 109.5 . . ?
N8 C14 H14B 109.5 . . ?
N8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 N11 P3 119(3) . . ?
C19 N11 P3 127(3) . . ?
C19 N11 C20 112(2) . . ?
C5 N4 P1 130(4) . . ?
C5 N4 C6 114(2) . . ?
C6 N4 P1 115(4) . . ?
N13 C23 H23A 109.5 . . ?
N13 C23 H23B 109.5 . . ?
N13 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C12 H12A 109.5 . . ?
N7 C12 H12B 109.5 . . ?
N7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 N3 P1 107(5) . . ?
C4 N3 P1 127(5) . . ?
C4 N3 C3 113(2) . . ?
C17 N10 P3 123(4) . . ?
C18 N10 P3 125(3) . . ?
C18 N10 C17 113(2) . . ?
N11 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
N11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C15 H15A 109.5 . . ?
N9 C15 H15B 109.5 . . ?
N9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
N6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N7 C11 H11A 109.5 . . ?
N7 C11 H11B 109.5 . . ?
N7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N13 C24 H24A 109.5 . . ?
N13 C24 H24B 109.5 . . ?
N13 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N12 C22 H22A 109.5 . . ?
N12 C22 H22B 109.5 . . ?
N12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N14 C26 H26A 109.5 . . ?
N14 C26 H26B 109.5 . . ?
N14 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C17 H17A 109.5 . . ?
N10 C17 H17B 109.5 . . ?
N10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N14 C25 H25A 109.5 . . ?
N14 C25 H25B 109.5 . . ?
N14 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N12 C21 H21A 109.5 . . ?
N12 C21 H21B 109.5 . . ?
N12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C16 H16A 109.5 . . ?
N9 C16 H16B 109.5 . . ?
N9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N11 C19 H19A 109.5 . . ?
N11 C19 H19B 109.5 . . ?
N11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N10 C18 H18A 109.5 . . ?
N10 C18 H18B 109.5 . . ?
N10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 P3A N11A 113.1(15) . . ?
O3 P3A N10A 112.2(15) . . ?
O3 P3A N9A 108.4(13) . . ?
N10A P3A N11A 107.3(12) . . ?
N10A P3A N9A 107.7(13) . . ?
N9A P3A N11A 107.9(12) . . ?
C20A N11A P3A 121.8(19) . . ?
C19A N11A P3A 125.3(18) . . ?
C19A N11A C20A 112.5(16) . . ?
N11A C20A H20D 109.5 . . ?
N11A C20A H20E 109.5 . . ?
N11A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N11A C19A H19D 109.5 . . ?
N11A C19A H19E 109.5 . . ?
N11A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N10A C18A H18D 109.5 . . ?
N10A C18A H18E 109.5 . . ?
N10A C18A H18F 109.5 . . ?
C18A N10A P3A 123(2) . . ?
C18A N10A C17A 113(2) . . ?
C17A N10A P3A 123(3) . . ?
N10A C17A H17D 109.5 . . ?
N10A C17A H17E 109.5 . . ?
N10A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A N9A P3A 122.1(19) . . ?
C15A N9A P3A 124(2) . . ?
C15A N9A C16A 113.8(17) . . ?
N9A C16A H16D 109.5 . . ?
N9A C16A H16E 109.5 . . ?
N9A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N9A C15A H15D 109.5 . . ?
N9A C15A H15E 109.5 . . ?
N9A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O1 P1A N3A 108.0(9) . . ?
O1 P1A N5A 112.0(9) . . ?
O1 P1A N4A 110.7(8) . . ?
N3A P1A N5A 108.2(10) . . ?
N3A P1A N4A 110.0(10) . . ?
N4A P1A N5A 107.9(9) . . ?
C3A N3A P1A 120.1(17) . . ?
C4A N3A P1A 123.0(16) . . ?
C4A N3A C3A 115.9(16) . . ?
N3A C3A H3AA 109.5 . . ?
N3A C3A H3AB 109.5 . . ?
N3A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N3A C4A H4AA 109.5 . . ?
N3A C4A H4AB 109.5 . . ?
N3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N5A C7A H7AA 109.5 . . ?
N5A C7A H7AB 109.5 . . ?
N5A C7A H7AC 109.5 . . ?
C7A N5A P1A 123.5(14) . . ?
C7A N5A C8A 113.9(13) . . ?
C8A N5A P1A 122.3(13) . . ?
C5A N4A P1A 121.4(13) . . ?
C5A N4A C6A 113.4(14) . . ?
C6A N4A P1A 124.6(15) . . ?
N4A C5A H5AA 109.5 . . ?
N4A C5A H5AB 109.5 . . ?
N4A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N4A C6A H6AA 109.5 . . ?
N4A C6A H6AB 109.5 . . ?
N4A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N5A C8A H8AA 109.5 . . ?
N5A C8A H8AB 109.5 . . ?
N5A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 P1A N3A 83(3) . . . . ?
Dy1 O1 P1A N5A -36(3) . . . . ?
Dy1 O1 P1A N4A -156(2) . . . . ?
Dy1 O3 P3A N11A -67(3) . . . . ?
Dy1 O3 P3A N10A 54(3) . . . . ?
Dy1 O3 P3A N9A 173.3(19) . . . . ?
O2 P2 N6 C10 -137.5(16) . . . . ?
O2 P2 N6 C9 46.3(15) . . . . ?
O2 P2 N8 C13 48.6(16) . . . . ?
O2 P2 N8 C14 -137.0(16) . . . . ?
O2 P2 N7 C12 49.2(15) . . . . ?
O2 P2 N7 C11 -143.0(16) . . . . ?
O4 P4 N12 C22 -13.3(18) . . . . ?
O4 P4 N12 C21 171.8(18) . . . . ?
O4 P4 N13 C23 -26.8(18) . . . . ?
O4 P4 N13 C24 173.1(17) . . . . ?
O4 P4 N14 C26 92.0(18) . . . . ?
O4 P4 N14 C25 -66.6(19) . . . . ?
O1 P1 N5 C8 17(7) . . . . ?
O1 P1 N5 C7 -148(5) . . . . ?
O1 P1 N4 C5 1(7) . . . . ?
O1 P1 N4 C6 172(6) . . . . ?
O1 P1 N3 C3 39(5) . . . . ?
O1 P1 N3 C4 -100(6) . . . . ?
O1 P1A N3A C3A -56(2) . . . . ?
O1 P1A N3A C4A 135.4(19) . . . . ?
O1 P1A N5A C7A 139.0(19) . . . . ?
O1 P1A N5A C8A -47(2) . . . . ?
O1 P1A N4A C5A -45(2) . . . . ?
O1 P1A N4A C6A 144(3) . . . . ?
O3 P3 N9 C15 -25(5) . . . . ?
O3 P3 N9 C16 169(5) . . . . ?
O3 P3 N11 C20 -38(5) . . . . ?
O3 P3 N11 C19 125(4) . . . . ?
O3 P3 N10 C17 -35(6) . . . . ?
O3 P3 N10 C18 142(5) . . . . ?
O3 P3A N11A C20A 47(3) . . . . ?
O3 P3A N11A C19A -125(3) . . . . ?
O3 P3A N10A C18A -139(3) . . . . ?
O3 P3A N10A C17A 27(4) . . . . ?
O3 P3A N9A C16A -146(3) . . . . ?
O3 P3A N9A C15A 34(3) . . . . ?
N12 P4 O4 Dy1 84.0(15) . . . . ?
N12 P4 N13 C23 93.6(17) . . . . ?
N12 P4 N13 C24 -66.4(19) . . . . ?
N12 P4 N14 C26 -29.1(19) . . . . ?
N12 P4 N14 C25 172.3(17) . . . . ?
N6 P2 O2 Dy1 37(2) . . . . ?
N6 P2 N8 C13 -72.3(16) . . . . ?
N6 P2 N8 C14 102.2(18) . . . . ?
N6 P2 N7 C12 169.4(13) . . . . ?
N6 P2 N7 C11 -22.8(18) . . . . ?
N8 P2 O2 Dy1 -81.9(19) . . . . ?
N8 P2 N6 C10 -15.8(18) . . . . ?
N8 P2 N6 C9 168.0(13) . . . . ?
N8 P2 N7 C12 -73.4(15) . . . . ?
N8 P2 N7 C11 94.5(18) . . . . ?
N7 P2 O2 Dy1 156.6(17) . . . . ?
N7 P2 N6 C10 103.1(17) . . . . ?
N7 P2 N6 C9 -73.0(15) . . . . ?
N7 P2 N8 C13 169.5(14) . . . . ?
N7 P2 N8 C14 -16.0(19) . . . . ?
N13 P4 O4 Dy1 -153.7(14) . . . . ?
N13 P4 N12 C22 -132.7(16) . . . . ?
N13 P4 N12 C21 52(2) . . . . ?
N13 P4 N14 C26 -148.2(17) . . . . ?
N13 P4 N14 C25 53.2(19) . . . . ?
N5 P1 O1 Dy1 -98(3) . . . . ?
N5 P1 N4 C5 -112(7) . . . . ?
N5 P1 N4 C6 59(6) . . . . ?
N5 P1 N3 C3 158(5) . . . . ?
N5 P1 N3 C4 19(6) . . . . ?
N14 P4 O4 Dy1 -34.6(16) . . . . ?
N14 P4 N12 C22 112.4(17) . . . . ?
N14 P4 N12 C21 -63(2) . . . . ?
N14 P4 N13 C23 -152.3(16) . . . . ?
N14 P4 N13 C24 48(2) . . . . ?
N9 P3 O3 Dy1 -176(4) . . . . ?
N9 P3 N11 C20 78(5) . . . . ?
N9 P3 N11 C19 -119(4) . . . . ?
N9 P3 N10 C17 -152(6) . . . . ?
N9 P3 N10 C18 26(5) . . . . ?
N11 P3 O3 Dy1 -60(5) . . . . ?
N11 P3 N9 C15 -144(5) . . . . ?
N11 P3 N9 C16 50(5) . . . . ?
N11 P3 N10 C17 90(6) . . . . ?
N11 P3 N10 C18 -92(5) . . . . ?
N4 P1 O1 Dy1 146(3) . . . . ?
N4 P1 N5 C8 132(7) . . . . ?
N4 P1 N5 C7 -33(6) . . . . ?
N4 P1 N3 C3 -86(5) . . . . ?
N4 P1 N3 C4 135(6) . . . . ?
N3 P1 O1 Dy1 22(5) . . . . ?
N3 P1 N5 C8 -113(7) . . . . ?
N3 P1 N5 C7 82(6) . . . . ?
N3 P1 N4 C5 134(7) . . . . ?
N3 P1 N4 C6 -56(6) . . . . ?
N10 P3 O3 Dy1 66(5) . . . . ?
N10 P3 N9 C15 96(5) . . . . ?
N10 P3 N9 C16 -69(5) . . . . ?
N10 P3 N11 C20 -164(4) . . . . ?
N10 P3 N11 C19 -1(5) . . . . ?
N11A P3A N10A C18A -14(4) . . . . ?
N11A P3A N10A C17A 152(4) . . . . ?
N11A P3A N9A C16A 91(3) . . . . ?
N11A P3A N9A C15A -89(3) . . . . ?
N10A P3A N11A C20A -77(3) . . . . ?
N10A P3A N11A C19A 110(3) . . . . ?
N10A P3A N9A C16A -25(3) . . . . ?
N10A P3A N9A C15A 155(3) . . . . ?
N9A P3A N11A C20A 167(3) . . . . ?
N9A P3A N11A C19A -5(3) . . . . ?
N9A P3A N10A C18A 102(3) . . . . ?
N9A P3A N10A C17A -92(4) . . . . ?
N3A P1A N5A C7A 20(2) . . . . ?
N3A P1A N5A C8A -166(2) . . . . ?
N3A P1A N4A C5A 74(2) . . . . ?
N3A P1A N4A C6A -96(3) . . . . ?
N5A P1A N3A C3A 65(2) . . . . ?
N5A P1A N3A C4A -103(2) . . . . ?
N5A P1A N4A C5A -167.7(19) . . . . ?
N5A P1A N4A C6A 22(3) . . . . ?
N4A P1A N3A C3A -177(2) . . . . ?
N4A P1A N3A C4A 14(2) . . . . ?
N4A P1A N5A C7A -99(2) . . . . ?
N4A P1A N5A C8A 75(2) . . . . ?

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

data_CCDC_2422427
_database_code_depnum_ccdc_archive 'CCDC 2422427'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2025-03-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Ho(TMPO)2(SCN)3(H2O)2]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H52 Ho N9 O10 P2 S3'
_chemical_formula_sum            'C27 H52 Ho N9 O10 P2 S3'
_chemical_formula_weight         985.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.08750(10)
_cell_length_b                   13.10110(10)
_cell_length_c                   17.17690(10)
_cell_angle_alpha                69.6750(10)
_cell_angle_beta                 73.7700(10)
_cell_angle_gamma                86.7580(10)
_cell_volume                     2041.81(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20615
_cell_measurement_temperature    153.15
_cell_measurement_theta_min      3.5800
_cell_measurement_theta_max      76.4250
_shelx_estimated_absorpt_T_max   0.396
_shelx_estimated_absorpt_T_min   0.337
_exptl_absorpt_coefficient_mu    6.311
_exptl_absorpt_correction_T_min  0.69266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27957
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.560
_diffrn_reflns_theta_min         3.601
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7878
_reflns_number_total             8229
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00243(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8229
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+0.8707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B
 0.96 with sigma of 0.02
 H3A-H3B
 1.52 with sigma of 0.02
 O4-H4A = O4-H4B
 0.96 with sigma of 0.02
 H4A-H4B
 1.52 with sigma of 0.02
 C25-O10 \\sim C25'-O10'
 with sigma of 0.01
 C26-O10 \\sim C26'-O10'
 with sigma of 0.01
3. Others
 Sof(C24')=Sof(H24C)=Sof(H24D)=Sof(C25')=Sof(H25C)=Sof(H25D)=Sof(C26')=
 Sof(H26C)=Sof(H26D)=Sof(C27')=Sof(H27C)=Sof(H27D)=Sof(O10')=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(O10)=FVAR(1)
 Sof(S1')=1-FVAR(2)
 Sof(S1)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C11(H11A,H11B), C8(H8A,H8B), C12(H12A,H12B), C14(H14A,H14B),
 C4(H4C,H4D), C7(H7A,H7B), C23(H23A,H23B), C16(H16A,H16B), C19(H19A,H19B),
 C13(H13A,H13B), C20(H20A,H20B), C5(H5A,H5B), C6(H6A,H6B), C22(H22A,H22B),
 C21(H21A,H21B), C10(H10A,H10B), C9(H9A,H9B), C17(H17A,H17B), C18(H18A,H18B),
 C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C26(H26A,H26B), C24'(H24C,
 H24D), C25'(H25C,H25D), C26'(H26C,H26D), C27'(H27C,H27D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ho1 Ho 0.51714(2) 0.77524(2) 0.72807(2) 0.02655(7) Uani 1 1 d . . . . .
P1 P 0.19995(5) 0.91707(4) 0.78200(3) 0.02548(11) Uani 1 1 d . . . . .
P2 P 0.70501(6) 0.52992(4) 0.71826(3) 0.03003(12) Uani 1 1 d . . . . .
S3 S 0.72223(10) 1.08213(7) 0.79192(8) 0.0758(3) Uani 1 1 d . . . . .
O2 O 0.66542(14) 0.64537(12) 0.70430(9) 0.0301(3) Uani 1 1 d . . . . .
O1 O 0.33242(15) 0.86014(13) 0.77814(10) 0.0343(3) Uani 1 1 d . . . . .
O4 O 0.6986(2) 0.86732(15) 0.60304(12) 0.0479(4) Uani 1 1 d D . . . .
O3 O 0.55015(17) 0.69226(16) 0.86568(10) 0.0411(4) Uani 1 1 d D . . . .
N5 N 0.06032(18) 0.83874(15) 0.81430(12) 0.0312(4) Uani 1 1 d . . . . .
N6 N 0.19779(18) 1.00313(15) 0.68706(12) 0.0338(4) Uani 1 1 d . . . . .
N4 N 0.18719(18) 0.98410(15) 0.84794(12) 0.0330(4) Uani 1 1 d . . . . .
N7 N 0.67587(19) 0.44423(16) 0.81758(12) 0.0357(4) Uani 1 1 d . . . . .
N9 N 0.8746(2) 0.53198(17) 0.68125(13) 0.0445(5) Uani 1 1 d . . . . .
N8 N 0.6189(2) 0.47782(15) 0.67270(13) 0.0413(5) Uani 1 1 d . . . . .
N2 N 0.4154(2) 0.80522(19) 0.61203(14) 0.0454(5) Uani 1 1 d . . . . .
N1 N 0.3543(2) 0.62506(17) 0.79172(16) 0.0456(5) Uani 1 1 d . . . . .
N3 N 0.6145(2) 0.92348(19) 0.74997(17) 0.0500(5) Uani 1 1 d . . . . .
C15 C 0.3280(2) 1.06329(19) 0.62939(16) 0.0391(5) Uani 1 1 d . . . . .
H15A H 0.3679 1.0311 0.5840 0.047 Uiso 1 1 calc R U . . .
H15B H 0.3952 1.0571 0.6630 0.047 Uiso 1 1 calc R U . . .
O5 O 0.1992(3) 1.1288(2) 0.93383(17) 0.0753(7) Uani 1 1 d . . . . .
C11 C 0.0442(2) 0.76832(19) 0.76656(17) 0.0372(5) Uani 1 1 d . . . . .
H11A H 0.0829 0.6965 0.7897 0.045 Uiso 1 1 calc R U . . .
H11B H 0.0942 0.8020 0.7046 0.045 Uiso 1 1 calc R U . . .
C8 C -0.0136(2) 0.7888(2) 0.90615(15) 0.0406(5) Uani 1 1 d . . . . .
H8A H -0.0012 0.8357 0.9382 0.049 Uiso 1 1 calc R U . . .
H8B H 0.0237 0.7169 0.9308 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0864(2) 1.0201(2) 0.64575(16) 0.0394(5) Uani 1 1 d . . . . .
H12A H -0.0014 0.9879 0.6897 0.047 Uiso 1 1 calc R U . . .
H12B H 0.1062 0.9828 0.6028 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3020(3) 1.18133(19) 0.58800(17) 0.0432(5) Uani 1 1 d . . . . .
H14A H 0.2704 1.2151 0.6330 0.052 Uiso 1 1 calc R U . . .
H14B H 0.3892 1.2200 0.5472 0.052 Uiso 1 1 calc R U . . .
C4 C 0.0784(3) 1.0616(2) 0.85769(18) 0.0463(6) Uani 1 1 d . . . . .
H4C H 0.0024 1.0268 0.9104 0.056 Uiso 1 1 calc R U . . .
H4D H 0.0403 1.0840 0.8073 0.056 Uiso 1 1 calc R U . . .
C1 C 0.2723(2) 0.5540(2) 0.82681(17) 0.0426(5) Uani 1 1 d . . . . .
C7 C 0.2570(3) 0.9554(2) 0.91594(17) 0.0436(5) Uani 1 1 d . . . . .
H7A H 0.3356 0.9095 0.9032 0.052 Uiso 1 1 calc R U . . .
H7B H 0.1920 0.9134 0.9720 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5588(3) 0.5456(2) 0.60407(18) 0.0510(6) Uani 1 1 d . . . . .
H23A H 0.6232 0.5534 0.5468 0.061 Uiso 1 1 calc R U . . .
H23B H 0.5437 0.6192 0.6081 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5388(2) 0.3935(2) 0.86854(16) 0.0432(5) Uani 1 1 d . . . . .
H16A H 0.4865 0.3858 0.8298 0.052 Uiso 1 1 calc R U . . .
H16B H 0.4868 0.4398 0.9005 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7540(3) 0.4553(2) 0.87579(17) 0.0490(6) Uani 1 1 d . . . . .
H19A H 0.7070 0.5051 0.9059 0.059 Uiso 1 1 calc R U . . .
H19B H 0.8482 0.4864 0.8417 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6579(2) 0.9904(2) 0.76711(18) 0.0422(5) Uani 1 1 d . . . . .
C13 C 0.0715(3) 1.1400(2) 0.60146(19) 0.0510(6) Uani 1 1 d . . . . .
H13A H 0.0014 1.1494 0.5694 0.061 Uiso 1 1 calc R U . . .
H13B H 0.0387 1.1752 0.6455 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6346(4) 0.3666(2) 0.6704(2) 0.0627(8) Uani 1 1 d . . . . .
H20A H 0.6693 0.3202 0.7192 0.075 Uiso 1 1 calc R U . . .
H20B H 0.7025 0.3677 0.6159 0.075 Uiso 1 1 calc R U . . .
C5 C 0.1384(4) 1.1592(2) 0.8642(2) 0.0646(8) Uani 1 1 d . . . . .
H5A H 0.2093 1.1969 0.8095 0.078 Uiso 1 1 calc R U . . .
H5B H 0.0647 1.2106 0.8730 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3083(4) 1.0578(3) 0.9210(2) 0.0659(8) Uani 1 1 d . . . . .
H6A H 0.3510 1.0386 0.9693 0.079 Uiso 1 1 calc R U . . .
H6B H 0.3801 1.0956 0.8668 0.079 Uiso 1 1 calc R U . . .
C22 C 0.4247(4) 0.4942(3) 0.6132(3) 0.0694(9) Uani 1 1 d . . . . .
H22A H 0.3587 0.4915 0.6688 0.083 Uiso 1 1 calc R U . . .
H22B H 0.3857 0.5394 0.5660 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4975(5) 0.3204(3) 0.6767(3) 0.0849(12) Uani 1 1 d . . . . .
H21A H 0.5093 0.2464 0.6732 0.102 Uiso 1 1 calc R U . . .
H21B H 0.4324 0.3139 0.7335 0.102 Uiso 1 1 calc R U . . .
C10 C -0.1079(2) 0.7544(2) 0.77695(17) 0.0437(5) Uani 1 1 d . . . . .
H10A H -0.1440 0.8259 0.7500 0.052 Uiso 1 1 calc R U . . .
H10B H -0.1211 0.7053 0.7467 0.052 Uiso 1 1 calc R U . . .
O6 O -0.18410(17) 0.70977(16) 0.86643(12) 0.0473(4) Uani 1 1 d . . . . .
C9 C -0.1646(2) 0.7753(2) 0.91460(17) 0.0449(6) Uani 1 1 d . . . . .
H9A H -0.2152 0.7401 0.9763 0.054 Uiso 1 1 calc R U . . .
H9B H -0.2026 0.8477 0.8929 0.054 Uiso 1 1 calc R U . . .
O7 O 0.1999(2) 1.19236(15) 0.54273(11) 0.0488(4) Uani 1 1 d . . . . .
O9 O 0.4408(3) 0.3861(2) 0.61037(17) 0.0805(7) Uani 1 1 d . . . . .
O8 O 0.6292(2) 0.29308(17) 0.98803(11) 0.0557(5) Uani 1 1 d . . . . .
C17 C 0.5549(3) 0.2840(2) 0.93065(17) 0.0527(7) Uani 1 1 d . . . . .
H17A H 0.4625 0.2487 0.9646 0.063 Uiso 1 1 calc R U . . .
H17B H 0.6051 0.2375 0.8982 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7622(3) 0.3451(3) 0.94074(19) 0.0616(8) Uani 1 1 d . . . . .
H18A H 0.8180 0.2985 0.9104 0.074 Uiso 1 1 calc R U . . .
H18B H 0.8098 0.3532 0.9816 0.074 Uiso 1 1 calc R U . . .
S2 S 0.28894(9) 0.86279(6) 0.47904(5) 0.05902(19) Uani 1 1 d . . . . .
C2 C 0.3618(2) 0.82929(18) 0.55728(16) 0.0371(5) Uani 1 1 d . . . . .
H4A H 0.723(4) 0.844(2) 0.5554(17) 0.069(10) Uiso 1 1 d D . . . .
H3A H 0.485(2) 0.689(3) 0.9163(16) 0.067(10) Uiso 1 1 d D . . . .
H3B H 0.6368(18) 0.696(3) 0.8719(19) 0.055(9) Uiso 1 1 d D . . . .
H4B H 0.708(4) 0.9434(15) 0.583(2) 0.082(12) Uiso 1 1 d D . . . .
C24 C 0.9302(7) 0.6128(5) 0.5971(4) 0.0457(14) Uani 0.571(7) 1 d . . P A 1
H24A H 0.8947 0.6851 0.5961 0.055 Uiso 0.571(7) 1 calc R U P A 1
H24B H 0.9032 0.5934 0.5526 0.055 Uiso 0.571(7) 1 calc R U P A 1
C25 C 1.0838(5) 0.6152(4) 0.5796(4) 0.0583(17) Uani 0.571(7) 1 d D . P A 1
H25A H 1.1112 0.6182 0.6299 0.070 Uiso 0.571(7) 1 calc R U P A 1
H25B H 1.1274 0.6788 0.5282 0.070 Uiso 0.571(7) 1 calc R U P A 1
C27 C 0.9279(6) 0.4205(5) 0.6794(5) 0.0517(15) Uani 0.571(7) 1 d . . P A 1
H27A H 0.8907 0.3630 0.7364 0.062 Uiso 0.571(7) 1 calc R U P A 1
H27B H 0.9006 0.4012 0.6351 0.062 Uiso 0.571(7) 1 calc R U P A 1
C26 C 1.0842(6) 0.4333(5) 0.6574(6) 0.0680(19) Uani 0.571(7) 1 d D . P A 1
H26A H 1.1117 0.4662 0.6948 0.082 Uiso 0.571(7) 1 calc R U P A 1
H26B H 1.1274 0.3622 0.6637 0.082 Uiso 0.571(7) 1 calc R U P A 1
O10 O 1.1239(14) 0.5087(7) 0.5638(11) 0.080(3) Uani 0.571(7) 1 d D . P A 1
C24' C 0.9631(8) 0.6370(6) 0.6157(5) 0.0355(16) Uani 0.429(7) 1 d . . P A 2
H24C H 0.9040 0.7004 0.6045 0.043 Uiso 0.429(7) 1 calc R U P A 2
H24D H 1.0359 0.6534 0.6388 0.043 Uiso 0.429(7) 1 calc R U P A 2
C25' C 1.0266(6) 0.6123(5) 0.5344(4) 0.0405(16) Uani 0.429(7) 1 d D . P A 2
H25C H 1.0712 0.6781 0.4856 0.049 Uiso 0.429(7) 1 calc R U P A 2
H25D H 0.9580 0.5787 0.5180 0.049 Uiso 0.429(7) 1 calc R U P A 2
C26' C 1.0415(8) 0.4281(5) 0.6137(6) 0.053(2) Uani 0.429(7) 1 d D . P A 2
H26C H 0.9726 0.4220 0.5841 0.064 Uiso 0.429(7) 1 calc R U P A 2
H26D H 1.0969 0.3624 0.6225 0.064 Uiso 0.429(7) 1 calc R U P A 2
C27' C 0.9744(8) 0.4461(7) 0.6972(5) 0.0449(18) Uani 0.429(7) 1 d . . P A 2
H27C H 0.9264 0.3779 0.7412 0.054 Uiso 0.429(7) 1 calc R U P A 2
H27D H 1.0450 0.4687 0.7187 0.054 Uiso 0.429(7) 1 calc R U P A 2
O10' O 1.1322(17) 0.5316(9) 0.5646(15) 0.075(5) Uani 0.429(7) 1 d D . P A 2
S1 S 0.1605(10) 0.4496(6) 0.8682(7) 0.0690(14) Uani 0.65(6) 1 d . . P B 1
S1' S 0.1521(13) 0.466(2) 0.891(3) 0.088(6) Uani 0.35(6) 1 d . . P B 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
Ho1 O2 2.2698(13) . ?
Ho1 O1 2.2324(14) . ?
Ho1 O4 2.3812(17) . ?
Ho1 O3 2.3439(16) . ?
Ho1 N2 2.395(2) . ?
Ho1 N1 2.373(2) . ?
Ho1 N3 2.410(2) . ?
P1 O1 1.4894(15) . ?
P1 N5 1.6358(18) . ?
P1 N6 1.6343(19) . ?
P1 N4 1.6332(18) . ?
P2 O2 1.4960(14) . ?
P2 N7 1.6382(19) . ?
P2 N9 1.648(2) . ?
P2 N8 1.628(2) . ?
S3 C3 1.627(3) . ?
O4 H4A 0.934(17) . ?
O4 H4B 0.936(18) . ?
O3 H3A 0.921(17) . ?
O3 H3B 0.915(17) . ?
N5 C11 1.472(3) . ?
N5 C8 1.468(3) . ?
N6 C15 1.474(3) . ?
N6 C12 1.457(3) . ?
N4 C4 1.467(3) . ?
N4 C7 1.458(3) . ?
N7 C16 1.464(3) . ?
N7 C19 1.482(3) . ?
N9 C24 1.441(6) . ?
N9 C27 1.535(6) . ?
N9 C24' 1.568(8) . ?
N9 C27' 1.471(7) . ?
N8 C23 1.469(3) . ?
N8 C20 1.470(3) . ?
N2 C2 1.156(3) . ?
N1 C1 1.155(3) . ?
N3 C3 1.158(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.503(3) . ?
O5 C5 1.420(4) . ?
O5 C6 1.420(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.509(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.503(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.509(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 O7 1.428(3) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C4 C5 1.497(4) . ?
C1 S1 1.642(6) . ?
C1 S1' 1.591(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.502(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.489(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.493(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.501(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 O7 1.434(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.502(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 O9 1.432(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 O9 1.412(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O6 1.436(3) . ?
O6 C9 1.436(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O8 C17 1.433(4) . ?
O8 C18 1.426(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
S2 C2 1.626(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.494(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 O10 1.524(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.519(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 O10 1.518(13) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C24' C25' 1.502(9) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C25' O10' 1.524(14) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C26' C27' 1.497(12) . ?
C26' O10' 1.518(13) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ho1 O4 74.12(6) . . ?
O2 Ho1 O3 79.54(6) . . ?
O2 Ho1 N2 99.01(6) . . ?
O2 Ho1 N1 82.39(6) . . ?
O2 Ho1 N3 115.70(7) . . ?
O1 Ho1 O2 163.22(6) . . ?
O1 Ho1 O4 122.28(6) . . ?
O1 Ho1 O3 92.45(6) . . ?
O1 Ho1 N2 82.83(7) . . ?
O1 Ho1 N1 81.46(7) . . ?
O1 Ho1 N3 76.27(7) . . ?
O4 Ho1 N2 76.67(8) . . ?
O4 Ho1 N3 70.53(8) . . ?
O3 Ho1 O4 123.22(6) . . ?
O3 Ho1 N2 157.83(7) . . ?
O3 Ho1 N1 77.24(7) . . ?
O3 Ho1 N3 77.56(8) . . ?
N2 Ho1 N3 121.72(8) . . ?
N1 Ho1 O4 144.02(8) . . ?
N1 Ho1 N2 80.64(8) . . ?
N1 Ho1 N3 145.35(8) . . ?
O1 P1 N5 115.75(9) . . ?
O1 P1 N6 111.40(9) . . ?
O1 P1 N4 107.18(9) . . ?
N6 P1 N5 104.79(9) . . ?
N4 P1 N5 108.65(10) . . ?
N4 P1 N6 108.92(10) . . ?
O2 P2 N7 118.53(10) . . ?
O2 P2 N9 107.08(10) . . ?
O2 P2 N8 108.32(9) . . ?
N7 P2 N9 102.73(10) . . ?
N8 P2 N7 105.13(10) . . ?
N8 P2 N9 115.39(12) . . ?
P2 O2 Ho1 153.32(9) . . ?
P1 O1 Ho1 159.12(10) . . ?
Ho1 O4 H4A 121(2) . . ?
Ho1 O4 H4B 119(2) . . ?
H4A O4 H4B 109(2) . . ?
Ho1 O3 H3A 124(2) . . ?
Ho1 O3 H3B 118.6(19) . . ?
H3A O3 H3B 110(2) . . ?
C11 N5 P1 120.33(14) . . ?
C8 N5 P1 121.88(15) . . ?
C8 N5 C11 110.13(18) . . ?
C15 N6 P1 118.00(15) . . ?
C12 N6 P1 128.21(15) . . ?
C12 N6 C15 113.33(18) . . ?
C4 N4 P1 121.66(16) . . ?
C7 N4 P1 123.95(15) . . ?
C7 N4 C4 112.82(19) . . ?
C16 N7 P2 122.22(15) . . ?
C16 N7 C19 109.72(19) . . ?
C19 N7 P2 120.95(16) . . ?
C24 N9 P2 114.2(3) . . ?
C24 N9 C27 108.8(4) . . ?
C27 N9 P2 112.6(3) . . ?
C24' N9 P2 122.9(3) . . ?
C27' N9 P2 131.7(4) . . ?
C27' N9 C24' 105.4(5) . . ?
C23 N8 P2 122.35(16) . . ?
C23 N8 C20 110.2(2) . . ?
C20 N8 P2 123.87(19) . . ?
C2 N2 Ho1 173.1(2) . . ?
C1 N1 Ho1 176.0(2) . . ?
C3 N3 Ho1 174.8(2) . . ?
N6 C15 H15A 109.6 . . ?
N6 C15 H15B 109.6 . . ?
N6 C15 C14 110.26(19) . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C5 O5 C6 110.3(2) . . ?
N5 C11 H11A 110.1 . . ?
N5 C11 H11B 110.1 . . ?
N5 C11 C10 108.16(18) . . ?
H11A C11 H11B 108.4 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
N5 C8 H8A 109.9 . . ?
N5 C8 H8B 109.9 . . ?
N5 C8 C9 108.86(19) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 C13 110.7(2) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O7 C14 C15 110.8(2) . . ?
O7 C14 H14A 109.5 . . ?
O7 C14 H14B 109.5 . . ?
N4 C4 H4C 109.9 . . ?
N4 C4 H4D 109.9 . . ?
N4 C4 C5 109.0(2) . . ?
H4C C4 H4D 108.3 . . ?
C5 C4 H4C 109.9 . . ?
C5 C4 H4D 109.9 . . ?
N1 C1 S1 174.4(5) . . ?
N1 C1 S1' 168(2) . . ?
N4 C7 H7A 109.8 . . ?
N4 C7 H7B 109.8 . . ?
N4 C7 C6 109.3(2) . . ?
H7A C7 H7B 108.3 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
N8 C23 H23A 109.7 . . ?
N8 C23 H23B 109.7 . . ?
N8 C23 C22 109.6(3) . . ?
H23A C23 H23B 108.2 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
N7 C16 H16A 109.9 . . ?
N7 C16 H16B 109.9 . . ?
N7 C16 C17 109.1(2) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
N7 C19 H19A 109.8 . . ?
N7 C19 H19B 109.8 . . ?
N7 C19 C18 109.2(3) . . ?
H19A C19 H19B 108.3 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
N3 C3 S3 178.5(2) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
O7 C13 C12 111.5(2) . . ?
O7 C13 H13A 109.3 . . ?
O7 C13 H13B 109.3 . . ?
N8 C20 H20A 109.7 . . ?
N8 C20 H20B 109.7 . . ?
N8 C20 C21 109.6(3) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
O5 C5 C4 111.1(3) . . ?
O5 C5 H5A 109.4 . . ?
O5 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
O5 C6 C7 111.4(3) . . ?
O5 C6 H6A 109.4 . . ?
O5 C6 H6B 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
O9 C22 C23 111.7(3) . . ?
O9 C22 H22A 109.3 . . ?
O9 C22 H22B 109.3 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O9 C21 C20 112.0(3) . . ?
O9 C21 H21A 109.2 . . ?
O9 C21 H21B 109.2 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O6 C10 C11 111.3(2) . . ?
O6 C10 H10A 109.4 . . ?
O6 C10 H10B 109.4 . . ?
C10 O6 C9 112.00(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
O6 C9 C8 110.6(2) . . ?
O6 C9 H9A 109.5 . . ?
O6 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C14 O7 C13 110.20(19) . . ?
C21 O9 C22 110.3(2) . . ?
C18 O8 C17 110.7(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
O8 C17 C16 110.9(2) . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
O8 C18 C19 112.4(2) . . ?
O8 C18 H18A 109.1 . . ?
O8 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
N2 C2 S2 178.9(2) . . ?
N9 C24 H24A 110.3 . . ?
N9 C24 H24B 110.3 . . ?
N9 C24 C25 107.0(5) . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
C24 C25 O10 103.5(8) . . ?
H25A C25 H25B 109.0 . . ?
O10 C25 H25A 111.1 . . ?
O10 C25 H25B 111.1 . . ?
N9 C27 H27A 110.7 . . ?
N9 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C26 C27 N9 105.2(5) . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
C27 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
H26A C26 H26B 109.1 . . ?
O10 C26 C27 103.1(9) . . ?
O10 C26 H26A 111.1 . . ?
O10 C26 H26B 111.1 . . ?
C26 O10 C25 97.9(11) . . ?
N9 C24' H24C 110.6 . . ?
N9 C24' H24D 110.6 . . ?
H24C C24' H24D 108.7 . . ?
C25' C24' N9 105.8(6) . . ?
C25' C24' H24C 110.6 . . ?
C25' C24' H24D 110.6 . . ?
C24' C25' H25C 111.9 . . ?
C24' C25' H25D 111.9 . . ?
C24' C25' O10' 99.4(11) . . ?
H25C C25' H25D 109.6 . . ?
O10' C25' H25C 111.9 . . ?
O10' C25' H25D 111.9 . . ?
H26C C26' H26D 109.4 . . ?
C27' C26' H26C 111.7 . . ?
C27' C26' H26D 111.7 . . ?
C27' C26' O10' 100.6(13) . . ?
O10' C26' H26C 111.7 . . ?
O10' C26' H26D 111.7 . . ?
N9 C27' C26' 108.1(6) . . ?
N9 C27' H27C 110.1 . . ?
N9 C27' H27D 110.1 . . ?
C26' C27' H27C 110.1 . . ?
C26' C27' H27D 110.1 . . ?
H27C C27' H27D 108.4 . . ?
C26' O10' C25' 100.8(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O7 0.934(17) 1.861(19) 2.787(3) 170(3) 2_676
O3 H3A O8 0.921(17) 1.807(19) 2.717(2) 169(3) 2_667
O3 H3B O6 0.915(17) 1.799(17) 2.707(2) 171(3) 1_655
O4 H4B S2 0.936(18) 2.386(19) 3.3157(19) 172(3) 2_676

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N5 C11 C10 -150.19(17) . . . . ?
P1 N5 C8 C9 149.96(18) . . . . ?
P1 N6 C15 C14 -135.84(19) . . . . ?
P1 N6 C12 C13 138.1(2) . . . . ?
P1 N4 C4 C5 -139.7(2) . . . . ?
P1 N4 C7 C6 140.7(2) . . . . ?
P2 N7 C16 C17 150.00(19) . . . . ?
P2 N7 C19 C18 -152.05(19) . . . . ?
P2 N9 C24 C25 171.4(4) . . . . ?
P2 N9 C27 C26 -171.5(5) . . . . ?
P2 N9 C24' C25' -115.3(5) . . . . ?
P2 N9 C27' C26' 115.8(6) . . . . ?
P2 N8 C23 C22 -144.2(2) . . . . ?
P2 N8 C20 C21 145.2(2) . . . . ?
O2 P2 N7 C16 79.3(2) . . . . ?
O2 P2 N7 C19 -68.1(2) . . . . ?
O2 P2 N9 C24 -47.0(4) . . . . ?
O2 P2 N9 C27 -171.7(4) . . . . ?
O2 P2 N9 C24' -19.6(4) . . . . ?
O2 P2 N9 C27' 161.3(5) . . . . ?
O2 P2 N8 C23 21.0(2) . . . . ?
O2 P2 N8 C20 177.8(2) . . . . ?
O1 P1 N5 C11 -59.17(19) . . . . ?
O1 P1 N5 C8 87.27(19) . . . . ?
O1 P1 N6 C15 -36.2(2) . . . . ?
O1 P1 N6 C12 135.5(2) . . . . ?
O1 P1 N4 C4 171.37(18) . . . . ?
O1 P1 N4 C7 -24.0(2) . . . . ?
N5 P1 O1 Ho1 79.1(3) . . . . ?
N5 P1 N6 C15 -162.08(17) . . . . ?
N5 P1 N6 C12 9.6(2) . . . . ?
N5 P1 N4 C4 -62.9(2) . . . . ?
N5 P1 N4 C7 101.8(2) . . . . ?
N5 C11 C10 O6 -57.3(3) . . . . ?
N5 C8 C9 O6 58.0(3) . . . . ?
N6 P1 O1 Ho1 -40.5(3) . . . . ?
N6 P1 N5 C11 63.94(18) . . . . ?
N6 P1 N5 C8 -149.62(18) . . . . ?
N6 P1 N4 C4 50.7(2) . . . . ?
N6 P1 N4 C7 -144.62(19) . . . . ?
N6 C15 C14 O7 -56.3(3) . . . . ?
N6 C12 C13 O7 53.8(3) . . . . ?
N4 P1 O1 Ho1 -159.5(3) . . . . ?
N4 P1 N5 C11 -179.76(16) . . . . ?
N4 P1 N5 C8 -33.3(2) . . . . ?
N4 P1 N6 C15 81.81(18) . . . . ?
N4 P1 N6 C12 -106.5(2) . . . . ?
N4 C4 C5 O5 -57.0(3) . . . . ?
N4 C7 C6 O5 55.9(3) . . . . ?
N7 P2 O2 Ho1 -48.0(2) . . . . ?
N7 P2 N9 C24 -172.5(4) . . . . ?
N7 P2 N9 C27 62.7(4) . . . . ?
N7 P2 N9 C24' -145.2(4) . . . . ?
N7 P2 N9 C27' 35.7(6) . . . . ?
N7 P2 N8 C23 148.7(2) . . . . ?
N7 P2 N8 C20 -54.6(3) . . . . ?
N7 C16 C17 O8 60.1(3) . . . . ?
N7 C19 C18 O8 -55.7(3) . . . . ?
N9 P2 O2 Ho1 -163.4(2) . . . . ?
N9 P2 N7 C16 -162.9(2) . . . . ?
N9 P2 N7 C19 49.6(2) . . . . ?
N9 P2 N8 C23 -98.9(2) . . . . ?
N9 P2 N8 C20 57.8(3) . . . . ?
N9 C24 C25 O10 71.9(9) . . . . ?
N9 C27 C26 O10 -69.7(9) . . . . ?
N9 C24' C25' O10' -71.8(9) . . . . ?
N8 P2 O2 Ho1 71.5(2) . . . . ?
N8 P2 N7 C16 -41.8(2) . . . . ?
N8 P2 N7 C19 170.7(2) . . . . ?
N8 P2 N9 C24 73.7(4) . . . . ?
N8 P2 N9 C27 -51.0(4) . . . . ?
N8 P2 N9 C24' 101.0(4) . . . . ?
N8 P2 N9 C27' -78.1(6) . . . . ?
N8 C23 C22 O9 -57.7(3) . . . . ?
N8 C20 C21 O9 57.1(4) . . . . ?
C15 N6 C12 C13 -49.9(3) . . . . ?
C15 C14 O7 C13 61.2(3) . . . . ?
C11 N5 C8 C9 -60.6(3) . . . . ?
C11 C10 O6 C9 56.7(3) . . . . ?
C8 N5 C11 C10 59.8(2) . . . . ?
C12 N6 C15 C14 51.3(3) . . . . ?
C12 C13 O7 C14 -59.9(3) . . . . ?
C4 N4 C7 C6 -53.4(3) . . . . ?
C7 N4 C4 C5 54.1(3) . . . . ?
C23 N8 C20 C21 -55.7(3) . . . . ?
C23 C22 O9 C21 58.4(4) . . . . ?
C16 N7 C19 C18 56.9(3) . . . . ?
C19 N7 C16 C17 -59.3(3) . . . . ?
C20 N8 C23 C22 56.3(3) . . . . ?
C20 C21 O9 C22 -58.0(4) . . . . ?
C5 O5 C6 C7 -60.3(4) . . . . ?
C6 O5 C5 C4 60.9(4) . . . . ?
C10 O6 C9 C8 -56.6(3) . . . . ?
C17 O8 C18 C19 56.5(4) . . . . ?
C18 O8 C17 C16 -58.3(3) . . . . ?
C24 N9 C27 C26 60.9(8) . . . . ?
C24 C25 O10 C26 -78.3(11) . . . . ?
C27 N9 C24 C25 -61.9(7) . . . . ?
C27 C26 O10 C25 78.0(11) . . . . ?
C24' N9 C27' C26' -63.4(9) . . . . ?
C24' C25' O10' C26' 80.7(15) . . . . ?
C27' N9 C24' C25' 64.0(7) . . . . ?
C27' C26' O10' C25' -79.4(16) . . . . ?
O10' C26' C27' N9 71.8(11) . . . . ?

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

data_CCDC_2422426
_database_code_depnum_ccdc_archive 'CCDC 2422426'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2025-03-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            
'[Dy(TMPO)2(SCN)3(H2O)2][Dy(TMPO)2(SCN)2(H2O)3](SCN)(H2O)2'
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H54 Dy N8 O11 P2 S2, C27 H52 Dy N9 O10 P2 S3, C N S, 2(H2 O)'
_chemical_formula_sum            'C54 H110 Dy2 N18 O23 P4 S6'
_chemical_formula_weight         2020.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.7170(4)
_cell_length_b                   24.9048(5)
_cell_length_c                   17.7571(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.526(2)
_cell_angle_gamma                90
_cell_volume                     8477.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36382
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0220
_cell_measurement_theta_min      4.1720
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    12.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70764
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.586
_diffrn_reflns_theta_min         3.501
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14459
_reflns_number_total             17124
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.767
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         17124
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+5.7976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O7-H7C = O7-H7D
 0.96 with sigma of 0.02
 H7C-H7D
 1.52 with sigma of 0.02
 O8-H8C = O8-H8D
 0.96 with sigma of 0.02
 H8C-H8D
 1.52 with sigma of 0.02
 O9-H9C = O9-H9D
 0.96 with sigma of 0.02
 H9C-H9D
 1.52 with sigma of 0.02
 Dy1-H6A \\sim Dy1-H6B
 with sigma of 0.02
 C7-C8 \\sim C7'-C8'
 with sigma of 0.01
 C9-C10 \\sim C9'-C10'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C7')
Uanis(C9) = Uanis(C9')
Uanis(C23) = Uanis(C23')
Uanis(C25) = Uanis(C25')
Uanis(O16) = Uanis(O16')
4. Others
 Sof(C7')=Sof(H7'A)=Sof(H7'B)=Sof(C8')=Sof(H8'A)=Sof(H8'B)=Sof(C9')=Sof(H9'A)=
 Sof(H9'B)=Sof(C10')=Sof(H10C)=Sof(H10D)=1-FVAR(1)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(1)
 Sof(C23')=Sof(H23C)=Sof(H23D)=Sof(C24')=Sof(H24C)=Sof(H24D)=Sof(C25')=
 Sof(H25C)=Sof(H25D)=Sof(C26')=Sof(H26C)=Sof(H26D)=Sof(O16')=1-FVAR(2)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(O16)=FVAR(2)
5.a Free rotating group:
 O6(H6A,H6B), O11(H11C,H11D), O10(H10E,H10F)
5.b Rotating group:
 O7(H7C,H7D), O5(H5A,H5B), O8(H8C,H8D), O9(H9C,H9D)
5.c Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C38(H38A,H38B), C36(H36A,H36B), C29(H29A,H29B), C35(H35A,
 H35B), C27(H27A,H27B), C37(H37A,H37B), C39(H39A,H39B), C31(H31A,H31B),
 C15(H15A,H15B), C34(H34A,H34B), C44(H44A,H44B), C28(H28A,H28B), C21(H21A,H21B),
  C45(H45A,H45B), C33(H33A,H33B), C16(H16A,H16B), C47(H47A,H47B), C30(H30A,
 H30B), C41(H41A,H41B), C20(H20A,H20B), C48(H48A,H48B), C40(H40A,H40B),
 C19(H19A,H19B), C17(H17A,H17B), C79(H79A,H79B), C22(H22A,H22B), C12(H12A,H12B),
  C46(H46A,H46B), C50(H50A,H50B), C78(H78A,H78B), C18(H18A,H18B), C42(H42A,
 H42B), C49(H49A,H49B), C11(H11A,H11B), C75(H75A,H75B), C13(H13A,H13B),
 C14(H14A,H14B), C76(H76A,H76B), C32(H32A,H32B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C7'(H7'A,H7'B), C8'(H8'A,H8'B), C9'(H9'A,H9'B),
 C10'(H10C,H10D), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C23'(H23C,H23D), C24'(H24C,H24D), C25'(H25C,H25D), C26'(H26C,H26D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Dy2 Dy 0.82774(2) 0.64492(2) 0.66957(2) 0.01268(7) Uani 1 1 d . . . . .
Dy1 Dy 0.35753(2) 0.62373(2) 0.78703(2) 0.01467(7) Uani 1 1 d D . . . .
P3 P 0.76136(5) 0.76324(4) 0.55065(5) 0.01277(18) Uani 1 1 d . . . . .
P4 P 0.92416(5) 0.52638(4) 0.76241(5) 0.01433(19) Uani 1 1 d . . . . .
P1 P 0.25019(5) 0.73592(4) 0.83178(5) 0.0172(2) Uani 1 1 d . . . . .
S4 S 0.69537(5) 0.58963(4) 0.86971(5) 0.0213(2) Uani 1 1 d . . . . .
P2 P 0.46315(5) 0.50508(4) 0.75486(6) 0.0182(2) Uani 1 1 d . . . . .
S6 S -0.01110(5) 0.83170(4) 0.42013(6) 0.0243(2) Uani 1 1 d . . . . .
S2 S 0.37140(6) 0.60442(5) 0.50383(6) 0.0301(2) Uani 1 1 d . . . . .
S5 S 0.92462(6) 0.54363(5) 0.46530(7) 0.0303(2) Uani 1 1 d . . . . .
S3 S 0.55992(5) 0.74719(5) 0.75135(7) 0.0310(2) Uani 1 1 d . . . . .
S1 S 0.30096(6) 0.46254(4) 0.93221(7) 0.0311(2) Uani 1 1 d . . . . .
O7 O 0.72849(14) 0.60108(12) 0.59565(15) 0.0226(6) Uani 1 1 d D . . . .
H7C H 0.7270 0.5992 0.5544 0.034 Uiso 1 1 d DR U . . .
H7D H 0.6982 0.5932 0.6229 0.034 Uiso 1 1 d DR U . . .
O5 O 0.25304(14) 0.58418(12) 0.71900(15) 0.0201(6) Uani 1 1 d . . . . .
H5A H 0.2159 0.5648 0.7234 0.030 Uiso 1 1 d R U . . .
H5B H 0.2410 0.5975 0.6719 0.030 Uiso 1 1 d R U . . .
O4 O 0.88237(13) 0.57681(10) 0.74220(14) 0.0152(5) Uani 1 1 d . . . . .
O6 O 0.41617(14) 0.64729(12) 0.91440(15) 0.0199(6) Uani 1 1 d G . . . .
H6A H 0.4146 0.6315 0.9576 0.030 Uiso 1 1 d DG U . . .
H6B H 0.4458 0.6734 0.9282 0.030 Uiso 1 1 d DG U . . .
O11 O 0.02576(15) 0.63896(13) 0.56012(17) 0.0239(6) Uani 1 1 d G . . . .
H11C H 0.0195 0.6636 0.5244 0.036 Uiso 1 1 d G U . . .
H11D H 0.0082 0.6100 0.5359 0.036 Uiso 1 1 d G U . . .
O13 O 0.03203(14) 0.76117(12) 0.69293(16) 0.0240(6) Uani 1 1 d . . . . .
O3 O 0.78175(13) 0.71834(10) 0.60824(14) 0.0153(5) Uani 1 1 d . . . . .
O22 O 0.84053(14) 0.40458(12) 0.57742(16) 0.0220(6) Uani 1 1 d . . . . .
O8 O 0.87543(14) 0.70598(11) 0.77168(15) 0.0191(6) Uani 1 1 d D . . . .
H8C H 0.9149 0.7102 0.8087 0.029 Uiso 1 1 d DR U . . .
H8D H 0.8551 0.7382 0.7705 0.029 Uiso 1 1 d DR U . . .
O19 O 0.80655(14) 0.71050(12) 0.32673(14) 0.0194(6) Uani 1 1 d . . . . .
O1 O 0.28413(14) 0.69015(11) 0.80091(15) 0.0197(6) Uani 1 1 d . . . . .
O2 O 0.42424(14) 0.55178(11) 0.77690(16) 0.0208(6) Uani 1 1 d . . . . .
O9 O 0.94017(13) 0.67435(12) 0.65546(15) 0.0195(6) Uani 1 1 d D . . . .
H9C H 0.9719 0.6994 0.6713 0.029 Uiso 1 1 d DR U . . .
H9D H 0.9539 0.6586 0.6172 0.029 Uiso 1 1 d DR U . . .
O23 O 1.15232(15) 0.53907(14) 0.77880(16) 0.0300(7) Uani 1 1 d . . . . .
O15 O 0.57401(15) 0.39455(13) 0.94078(16) 0.0275(7) Uani 1 1 d . . . . .
O14 O 0.36825(18) 0.87145(14) 0.7701(2) 0.0378(8) Uani 1 1 d . . . . .
O21 O 0.87059(17) 0.45321(13) 0.96747(17) 0.0304(7) Uani 1 1 d . . . . .
O18 O 0.53417(13) 0.79378(12) 0.47858(17) 0.0216(6) Uani 1 1 d . . . . .
O20 O 0.91776(15) 0.88068(13) 0.66070(16) 0.0257(7) Uani 1 1 d . . . . .
N13 N 0.67864(15) 0.77609(13) 0.53859(18) 0.0148(6) Uani 1 1 d . . . . .
N15 N 0.80373(16) 0.81806(13) 0.58080(17) 0.0155(6) Uani 1 1 d . . . . .
O17 O 0.61343(15) 0.55563(15) 0.61918(19) 0.0332(7) Uani 1 1 d . . . . .
N18 N 1.00776(16) 0.52914(14) 0.76805(17) 0.0168(7) Uani 1 1 d . . . . .
N8 N 0.17006(17) 0.74585(15) 0.78223(19) 0.0213(7) Uani 1 1 d . . . . .
O12 O 0.24902(19) 0.70332(14) 1.07819(17) 0.0351(8) Uani 1 1 d . . . . .
N17 N 0.89666(16) 0.48204(14) 0.69299(18) 0.0177(7) Uani 1 1 d . . . . .
N14 N 0.77713(15) 0.74479(13) 0.46776(17) 0.0136(6) Uani 1 1 d . . . . .
N1 N 0.31665(17) 0.56496(14) 0.87372(19) 0.0212(7) Uani 1 1 d . . . . .
O10 O 0.17164(16) 0.62031(15) 0.58400(17) 0.0325(8) Uani 1 1 d G . . . .
H10E H 0.1269 0.6189 0.5805 0.049 Uiso 1 1 d G U . . .
H10F H 0.1796 0.6158 0.5383 0.049 Uiso 1 1 d G U . . .
N4 N 0.74761(18) 0.63399(14) 0.74974(19) 0.0213(7) Uani 1 1 d . . . . .
N7 N 0.24757(18) 0.72530(14) 0.92210(18) 0.0199(7) Uani 1 1 d . . . . .
N10 N 0.50069(17) 0.46458(14) 0.82386(19) 0.0203(7) Uani 1 1 d . . . . .
N16 N 0.91531(17) 0.50647(14) 0.84741(18) 0.0183(7) Uani 1 1 d . . . . .
N12 N 0.52785(18) 0.52702(15) 0.7201(2) 0.0230(7) Uani 1 1 d . . . . .
N9 N 0.29234(17) 0.79120(14) 0.82547(19) 0.0201(7) Uani 1 1 d . . . . .
C5 C 0.8839(2) 0.57618(16) 0.5210(2) 0.0172(8) Uani 1 1 d . . . . .
N11 N 0.40797(17) 0.46769(15) 0.6930(2) 0.0224(7) Uani 1 1 d . . . . .
C43 C 0.82093(19) 0.47826(16) 0.6602(2) 0.0187(8) Uani 1 1 d . . . . .
H43A H 0.7994 0.5143 0.6593 0.022 Uiso 1 1 calc R U . . .
H43B H 0.7995 0.4544 0.6928 0.022 Uiso 1 1 calc R U . . .
N5 N 0.85579(16) 0.60003(14) 0.56212(18) 0.0187(7) Uani 1 1 d . . . . .
C38 C 0.8058(2) 0.83924(17) 0.6587(2) 0.0183(8) Uani 1 1 d . . . . .
H38A H 0.7821 0.8139 0.6871 0.022 Uiso 1 1 calc R U . . .
H38B H 0.7809 0.8741 0.6545 0.022 Uiso 1 1 calc R U . . .
C36 C 0.9164(2) 0.85884(18) 0.5859(2) 0.0228(9) Uani 1 1 d . . . . .
H36A H 0.9398 0.8234 0.5919 0.027 Uiso 1 1 calc R U . . .
H36B H 0.9424 0.8829 0.5582 0.027 Uiso 1 1 calc R U . . .
N2 N 0.35120(18) 0.63075(16) 0.6503(2) 0.0244(8) Uani 1 1 d . . . . .
C29 C 0.5840(2) 0.83252(17) 0.4659(2) 0.0219(8) Uani 1 1 d . . . . .
H29A H 0.5634 0.8689 0.4633 0.026 Uiso 1 1 calc R U . . .
H29B H 0.5961 0.8251 0.4158 0.026 Uiso 1 1 calc R U . . .
C35 C 0.8423(2) 0.85243(16) 0.5384(2) 0.0171(8) Uani 1 1 d . . . . .
H35A H 0.8195 0.8880 0.5289 0.021 Uiso 1 1 calc R U . . .
H35B H 0.8426 0.8360 0.4877 0.021 Uiso 1 1 calc R U . . .
C27 C 0.6269(2) 0.73486(17) 0.5457(2) 0.0200(8) Uani 1 1 d . . . . .
H27A H 0.6141 0.7387 0.5961 0.024 Uiso 1 1 calc R U . . .
H27B H 0.6472 0.6987 0.5437 0.024 Uiso 1 1 calc R U . . .
C37 C 0.8807(2) 0.84667(18) 0.7021(2) 0.0221(9) Uani 1 1 d . . . . .
H37A H 0.8820 0.8626 0.7535 0.027 Uiso 1 1 calc R U . . .
H37B H 0.9040 0.8112 0.7104 0.027 Uiso 1 1 calc R U . . .
C39 C 0.9524(2) 0.45900(17) 0.8859(2) 0.0206(8) Uani 1 1 d . . . . .
H39A H 0.9909 0.4705 0.9294 0.025 Uiso 1 1 calc R U . . .
H39B H 0.9729 0.4387 0.8487 0.025 Uiso 1 1 calc R U . . .
C31 C 0.7413(2) 0.76837(16) 0.3935(2) 0.0174(8) Uani 1 1 d . . . . .
H31A H 0.7667 0.8008 0.3831 0.021 Uiso 1 1 calc R U . . .
H31B H 0.6935 0.7793 0.3958 0.021 Uiso 1 1 calc R U . . .
N3 N 0.44942(18) 0.68538(14) 0.7789(2) 0.0220(7) Uani 1 1 d . . . . .
C15 C 0.2629(2) 0.84506(17) 0.8088(2) 0.0210(8) Uani 1 1 d . . . . .
H15A H 0.2741 0.8674 0.8562 0.025 Uiso 1 1 calc R U . . .
H15B H 0.2115 0.8429 0.7906 0.025 Uiso 1 1 calc R U . . .
C34 C 0.84659(19) 0.72403(16) 0.4652(2) 0.0163(8) Uani 1 1 d . . . . .
H34A H 0.8679 0.7058 0.5146 0.020 Uiso 1 1 calc R U . . .
H34B H 0.8774 0.7541 0.4583 0.020 Uiso 1 1 calc R U . . .
C44 C 0.8079(2) 0.45608(17) 0.5789(2) 0.0221(9) Uani 1 1 d . . . . .
H44A H 0.7570 0.4525 0.5575 0.027 Uiso 1 1 calc R U . . .
H44B H 0.8263 0.4815 0.5457 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5621(2) 0.74073(17) 0.4803(3) 0.0222(9) Uani 1 1 d . . . . .
H28A H 0.5740 0.7329 0.4303 0.027 Uiso 1 1 calc R U . . .
H28B H 0.5264 0.7144 0.4875 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6087(2) 0.43893(19) 0.9142(2) 0.0269(10) Uani 1 1 d . . . . .
H21A H 0.6289 0.4271 0.8709 0.032 Uiso 1 1 calc R U . . .
H21B H 0.6472 0.4516 0.9568 0.032 Uiso 1 1 calc R U . . .
C45 C 0.9145(2) 0.40961(18) 0.6077(2) 0.0217(8) Uani 1 1 d . . . . .
H45A H 0.9339 0.4349 0.5751 0.026 Uiso 1 1 calc R U . . .
H45B H 0.9370 0.3742 0.6058 0.026 Uiso 1 1 calc R U . . .
C33 C 0.8393(2) 0.68481(17) 0.3985(2) 0.0194(8) Uani 1 1 d . . . . .
H33A H 0.8859 0.6715 0.3958 0.023 Uiso 1 1 calc R U . . .
H33B H 0.8109 0.6537 0.4073 0.023 Uiso 1 1 calc R U . . .
C16 C 0.2943(3) 0.86979(18) 0.7465(3) 0.0289(10) Uani 1 1 d . . . . .
H16A H 0.2801 0.8485 0.6983 0.035 Uiso 1 1 calc R U . . .
H16B H 0.2760 0.9067 0.7353 0.035 Uiso 1 1 calc R U . . .
C47 C 1.0353(2) 0.53786(19) 0.6981(2) 0.0239(9) Uani 1 1 d . . . . .
H47A H 1.0374 0.5768 0.6875 0.029 Uiso 1 1 calc R U . . .
H47B H 1.0044 0.5205 0.6527 0.029 Uiso 1 1 calc R U . . .
C30 C 0.64931(19) 0.83053(16) 0.5305(2) 0.0190(8) Uani 1 1 d . . . . .
H30A H 0.6842 0.8560 0.5192 0.023 Uiso 1 1 calc R U . . .
H30B H 0.6381 0.8416 0.5797 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3591(2) 0.61962(18) 0.5888(2) 0.0240(9) Uani 1 1 d . . . . .
C41 C 0.8317(2) 0.49721(19) 0.9277(3) 0.0268(9) Uani 1 1 d . . . . .
H41A H 0.8085 0.5166 0.9635 0.032 Uiso 1 1 calc R U . . .
H41B H 0.7950 0.4835 0.8840 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5189(2) 0.37486(17) 0.8798(2) 0.0212(8) Uani 1 1 d . . . . .
H20A H 0.4961 0.3440 0.8989 0.025 Uiso 1 1 calc R U . . .
H20B H 0.5385 0.3621 0.8365 0.025 Uiso 1 1 calc R U . . .
C48 C 1.1078(2) 0.5137(2) 0.7128(2) 0.0277(10) Uani 1 1 d . . . . .
H48A H 1.1054 0.4747 0.7222 0.033 Uiso 1 1 calc R U . . .
H48B H 1.1272 0.5189 0.6666 0.033 Uiso 1 1 calc R U . . .
C40 C 0.9030(2) 0.42352(18) 0.9159(2) 0.0260(9) Uani 1 1 d . . . . .
H40A H 0.8667 0.4096 0.8720 0.031 Uiso 1 1 calc R U . . .
H40B H 0.9287 0.3925 0.9437 0.031 Uiso 1 1 calc R U . . .
C1 C 0.30953(19) 0.52171(17) 0.8978(2) 0.0186(8) Uani 1 1 d . . . . .
C19 C 0.4655(2) 0.41821(17) 0.8510(2) 0.0235(9) Uani 1 1 d . . . . .
H19A H 0.4284 0.4042 0.8080 0.028 Uiso 1 1 calc R U . . .
H19B H 0.4438 0.4297 0.8933 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3952(3) 0.81817(19) 0.7829(3) 0.0333(11) Uani 1 1 d . . . . .
H17A H 0.4469 0.8194 0.7971 0.040 Uiso 1 1 calc R U . . .
H17B H 0.3806 0.7970 0.7346 0.040 Uiso 1 1 calc R U . . .
C79 C 0.5917(2) 0.49648(18) 0.7183(3) 0.0260(9) Uani 1 1 d . . . . .
H79A H 0.5854 0.4583 0.7307 0.031 Uiso 1 1 calc R U . . .
H79B H 0.6316 0.5109 0.7578 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4958(2) 0.71132(18) 0.7671(2) 0.0228(9) Uani 1 1 d . . . . .
C22 C 0.5582(2) 0.48412(18) 0.8875(2) 0.0259(9) Uani 1 1 d . . . . .
H22A H 0.5392 0.4970 0.9311 0.031 Uiso 1 1 calc R U . . .
H22B H 0.5825 0.5144 0.8690 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0489(2) 0.7694(2) 0.7736(3) 0.0316(10) Uani 1 1 d . . . . .
H12A H 0.0076 0.7612 0.7943 0.038 Uiso 1 1 calc R U . . .
H12B H 0.0609 0.8077 0.7846 0.038 Uiso 1 1 calc R U . . .
C46 C 0.9308(2) 0.42980(17) 0.6904(2) 0.0202(8) Uani 1 1 d . . . . .
H46A H 0.9138 0.4037 0.7239 0.024 Uiso 1 1 calc R U . . .
H46B H 0.9819 0.4336 0.7099 0.024 Uiso 1 1 calc R U . . .
N6 N 0.02317(19) 0.72473(17) 0.4613(2) 0.0292(8) Uani 1 1 d . . . . .
C50 C 1.0556(2) 0.55447(18) 0.8368(2) 0.0220(9) Uani 1 1 d . . . . .
H50A H 1.0380 0.5480 0.8838 0.026 Uiso 1 1 calc R U . . .
H50B H 1.0577 0.5937 0.8289 0.026 Uiso 1 1 calc R U . . .
C78 C 0.6069(2) 0.5006(2) 0.6399(3) 0.0333(11) Uani 1 1 d . . . . .
H78A H 0.6508 0.4813 0.6399 0.040 Uiso 1 1 calc R U . . .
H78B H 0.5688 0.4834 0.6012 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3694(2) 0.79165(17) 0.8461(2) 0.0225(9) Uani 1 1 d . . . . .
H18A H 0.3872 0.7544 0.8534 0.027 Uiso 1 1 calc R U . . .
H18B H 0.3864 0.8114 0.8953 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7246(2) 0.61536(16) 0.7992(2) 0.0188(8) Uani 1 1 d . . . . .
C42 C 0.8784(2) 0.53575(17) 0.8971(2) 0.0198(8) Uani 1 1 d . . . . .
H42A H 0.8500 0.5648 0.8672 0.024 Uiso 1 1 calc R U . . .
H42B H 0.9125 0.5523 0.9409 0.024 Uiso 1 1 calc R U . . .
C49 C 1.1271(2) 0.53055(19) 0.8470(2) 0.0241(9) Uani 1 1 d . . . . .
H49A H 1.1593 0.5474 0.8920 0.029 Uiso 1 1 calc R U . . .
H49B H 1.1252 0.4916 0.8572 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1085(2) 0.7353(2) 0.8141(3) 0.0370(12) Uani 1 1 d . . . . .
H11A H 0.1199 0.7433 0.8703 0.044 Uiso 1 1 calc R U . . .
H11B H 0.0954 0.6969 0.8071 0.044 Uiso 1 1 calc R U . . .
C75 C 0.5323(2) 0.58339(19) 0.6953(3) 0.0303(10) Uani 1 1 d . . . . .
H75A H 0.5688 0.6026 0.7336 0.036 Uiso 1 1 calc R U . . .
H75B H 0.4872 0.6017 0.6923 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0093(2) 0.76902(18) 0.4449(2) 0.0201(8) Uani 1 1 d . . . . .
C13 C 0.0899(3) 0.7729(3) 0.6611(3) 0.0453(15) Uani 1 1 d . . . . .
H13A H 0.1014 0.8116 0.6686 0.054 Uiso 1 1 calc R U . . .
H13B H 0.0771 0.7659 0.6047 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1532(3) 0.7405(3) 0.6971(3) 0.0457(15) Uani 1 1 d . . . . .
H14A H 0.1446 0.7023 0.6827 0.055 Uiso 1 1 calc R U . . .
H14B H 0.1933 0.7529 0.6769 0.055 Uiso 1 1 calc R U . . .
C76 C 0.5498(2) 0.5844(2) 0.6172(3) 0.0379(12) Uani 1 1 d . . . . .
H76A H 0.5112 0.5679 0.5782 0.045 Uiso 1 1 calc R U . . .
H76B H 0.5549 0.6220 0.6016 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7376(2) 0.72827(17) 0.3289(2) 0.0188(8) Uani 1 1 d . . . . .
H32A H 0.7091 0.6971 0.3371 0.023 Uiso 1 1 calc R U . . .
H32B H 0.7150 0.7450 0.2788 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2227(4) 0.6725(6) 0.9464(5) 0.0207(18) Uani 0.736(10) 1 d D . P A 1
H7A H 0.1720 0.6740 0.9438 0.025 Uiso 0.736(10) 1 calc R U P A 1
H7B H 0.2314 0.6434 0.9118 0.025 Uiso 0.736(10) 1 calc R U P A 1
C8 C 0.2626(3) 0.6621(3) 1.0282(3) 0.0265(15) Uani 0.736(10) 1 d D . P A 1
H8A H 0.2487 0.6270 1.0458 0.032 Uiso 0.736(10) 1 calc R U P A 1
H8B H 0.3131 0.6609 1.0302 0.032 Uiso 0.736(10) 1 calc R U P A 1
C9 C 0.2735(18) 0.7527(15) 1.0537(8) 0.040(3) Uani 0.736(10) 1 d D . P A 1
H9A H 0.3240 0.7492 1.0563 0.048 Uiso 0.736(10) 1 calc R U P A 1
H9B H 0.2676 0.7813 1.0903 0.048 Uiso 0.736(10) 1 calc R U P A 1
C10 C 0.2380(3) 0.7692(2) 0.9753(3) 0.0253(15) Uani 0.736(10) 1 d D . P A 1
H10A H 0.2584 0.8030 0.9613 0.030 Uiso 0.736(10) 1 calc R U P A 1
H10B H 0.1878 0.7752 0.9720 0.030 Uiso 0.736(10) 1 calc R U P A 1
C7' C 0.2411(17) 0.671(2) 0.9455(15) 0.0207(18) Uani 0.264(10) 1 d D . P A 2
H7'A H 0.2878 0.6546 0.9641 0.025 Uiso 0.264(10) 1 calc R U P A 2
H7'B H 0.2146 0.6495 0.9014 0.025 Uiso 0.264(10) 1 calc R U P A 2
C8' C 0.2029(10) 0.6725(9) 1.0098(9) 0.036(5) Uani 0.264(10) 1 d D . P A 2
H8'A H 0.1942 0.6356 1.0259 0.043 Uiso 0.264(10) 1 calc R U P A 2
H8'B H 0.1574 0.6909 0.9920 0.043 Uiso 0.264(10) 1 calc R U P A 2
C9' C 0.272(5) 0.757(5) 1.061(2) 0.040(3) Uani 0.264(10) 1 d D . P A 2
H9'A H 0.2330 0.7831 1.0531 0.048 Uiso 0.264(10) 1 calc R U P A 2
H9'B H 0.3099 0.7704 1.1045 0.048 Uiso 0.264(10) 1 calc R U P A 2
C10' C 0.2982(12) 0.7529(9) 0.9905(10) 0.041(6) Uani 0.264(10) 1 d D . P A 2
H10C H 0.3425 0.7325 1.0026 0.049 Uiso 0.264(10) 1 calc R U P A 2
H10D H 0.3086 0.7894 0.9741 0.049 Uiso 0.264(10) 1 calc R U P A 2
C23 C 0.4324(4) 0.4248(4) 0.6513(4) 0.0270(17) Uani 0.811(8) 1 d . . P B 1
H23A H 0.4236 0.3896 0.6731 0.032 Uiso 0.811(8) 1 calc R U P B 1
H23B H 0.4831 0.4285 0.6556 0.032 Uiso 0.811(8) 1 calc R U P B 1
C24 C 0.3927(3) 0.4287(3) 0.5663(3) 0.0319(16) Uani 0.811(8) 1 d . . P B 1
H24A H 0.4043 0.4630 0.5441 0.038 Uiso 0.811(8) 1 calc R U P B 1
H24B H 0.4072 0.3990 0.5366 0.038 Uiso 0.811(8) 1 calc R U P B 1
C25 C 0.2966(3) 0.4690(3) 0.6024(3) 0.0261(13) Uani 0.811(8) 1 d . . P B 1
H25A H 0.2455 0.4668 0.5967 0.031 Uiso 0.811(8) 1 calc R U P B 1
H25B H 0.3072 0.5038 0.5808 0.031 Uiso 0.811(8) 1 calc R U P B 1
C26 C 0.3326(3) 0.4665(2) 0.6872(4) 0.0226(12) Uani 0.811(8) 1 d . . P B 1
H26A H 0.3187 0.4976 0.7150 0.027 Uiso 0.811(8) 1 calc R U P B 1
H26B H 0.3196 0.4331 0.7106 0.027 Uiso 0.811(8) 1 calc R U P B 1
O16 O 0.3187(3) 0.4259(2) 0.5597(3) 0.0308(13) Uani 0.811(8) 1 d . . P B 1
C23' C 0.429(2) 0.4325(19) 0.628(2) 0.0270(17) Uani 0.189(8) 1 d . . P B 2
H23C H 0.4299 0.4559 0.5830 0.032 Uiso 0.189(8) 1 calc R U P B 2
H23D H 0.4764 0.4182 0.6479 0.032 Uiso 0.189(8) 1 calc R U P B 2
C24' C 0.3843(15) 0.3904(13) 0.6026(19) 0.045(9) Uani 0.189(8) 1 d . . P B 2
H24C H 0.3858 0.3654 0.6463 0.054 Uiso 0.189(8) 1 calc R U P B 2
H24D H 0.4006 0.3707 0.5617 0.054 Uiso 0.189(8) 1 calc R U P B 2
C25' C 0.2896(12) 0.4412(12) 0.6220(14) 0.0261(13) Uani 0.189(8) 1 d . . P B 2
H25C H 0.2844 0.4196 0.6671 0.031 Uiso 0.189(8) 1 calc R U P B 2
H25D H 0.2428 0.4550 0.5964 0.031 Uiso 0.189(8) 1 calc R U P B 2
C26' C 0.3334(11) 0.4858(13) 0.6499(17) 0.029(6) Uani 0.189(8) 1 d . . P B 2
H26C H 0.3123 0.5071 0.6857 0.035 Uiso 0.189(8) 1 calc R U P B 2
H26D H 0.3366 0.5092 0.6058 0.035 Uiso 0.189(8) 1 calc R U P B 2
O16' O 0.3115(16) 0.4082(12) 0.5716(16) 0.0308(13) Uani 0.189(8) 1 d . . P B 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
Dy2 O7 2.354(3) . ?
Dy2 O4 2.248(2) . ?
Dy2 O3 2.211(2) . ?
Dy2 O8 2.385(3) . ?
Dy2 O9 2.403(3) . ?
Dy2 N4 2.377(4) . ?
Dy2 N5 2.385(3) . ?
Dy1 O5 2.347(3) . ?
Dy1 O6 2.361(3) . ?
Dy1 O1 2.249(3) . ?
Dy1 O2 2.255(3) . ?
Dy1 N1 2.396(4) . ?
Dy1 N2 2.409(3) . ?
Dy1 N3 2.405(3) . ?
P3 O3 1.505(3) . ?
P3 N13 1.626(3) . ?
P3 N15 1.625(3) . ?
P3 N14 1.640(3) . ?
P4 O4 1.499(3) . ?
P4 N18 1.629(3) . ?
P4 N17 1.649(3) . ?
P4 N16 1.636(3) . ?
P1 O1 1.490(3) . ?
P1 N8 1.637(3) . ?
P1 N7 1.638(3) . ?
P1 N9 1.625(4) . ?
S4 C4 1.627(4) . ?
P2 O2 1.495(3) . ?
P2 N10 1.625(3) . ?
P2 N12 1.635(4) . ?
P2 N11 1.643(3) . ?
S6 C6 1.646(5) . ?
S2 C2 1.627(5) . ?
S5 C5 1.628(4) . ?
S3 C3 1.625(5) . ?
S1 C1 1.619(4) . ?
O7 H7C 0.7275 . ?
O7 H7D 0.8739 . ?
O5 H5A 0.8956 . ?
O5 H5B 0.8793 . ?
O6 H6A 0.8693 . ?
O6 H6B 0.8711 . ?
O11 H11C 0.8700 . ?
O11 H11D 0.8690 . ?
O13 C12 1.409(5) . ?
O13 C13 1.418(6) . ?
O22 C44 1.438(5) . ?
O22 C45 1.437(5) . ?
O8 H8C 0.8991 . ?
O8 H8D 0.8965 . ?
O19 C33 1.437(4) . ?
O19 C32 1.439(5) . ?
O9 H9C 0.8814 . ?
O9 H9D 0.8809 . ?
O23 C48 1.436(5) . ?
O23 C49 1.428(5) . ?
O15 C21 1.436(5) . ?
O15 C20 1.429(5) . ?
O14 C16 1.421(6) . ?
O14 C17 1.428(6) . ?
O21 C41 1.427(5) . ?
O21 C40 1.437(5) . ?
O18 C29 1.432(5) . ?
O18 C28 1.429(5) . ?
O20 C36 1.430(5) . ?
O20 C37 1.429(5) . ?
N13 C27 1.474(5) . ?
N13 C30 1.468(5) . ?
N15 C38 1.472(5) . ?
N15 C35 1.465(5) . ?
O17 C78 1.433(6) . ?
O17 C76 1.438(6) . ?
N18 C47 1.483(5) . ?
N18 C50 1.497(5) . ?
N8 C11 1.478(6) . ?
N8 C14 1.477(6) . ?
O12 C8 1.422(7) . ?
O12 C9 1.42(3) . ?
O12 C8' 1.541(18) . ?
O12 C9' 1.48(11) . ?
N17 C43 1.473(5) . ?
N17 C46 1.470(5) . ?
N14 C31 1.466(5) . ?
N14 C34 1.474(5) . ?
N1 C1 1.179(5) . ?
O10 H10E 0.8712 . ?
O10 H10F 0.8701 . ?
N4 C4 1.175(6) . ?
N7 C7 1.503(14) . ?
N7 C10 1.486(6) . ?
N7 C7' 1.43(5) . ?
N7 C10' 1.542(16) . ?
N10 C19 1.484(5) . ?
N10 C22 1.483(5) . ?
N16 C39 1.472(5) . ?
N16 C42 1.463(5) . ?
N12 C79 1.479(5) . ?
N12 C75 1.480(6) . ?
N9 C15 1.464(5) . ?
N9 C18 1.477(5) . ?
C5 N5 1.176(5) . ?
N11 C23 1.444(9) . ?
N11 C26 1.465(6) . ?
N11 C23' 1.58(4) . ?
N11 C26' 1.56(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.511(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.510(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.514(5) . ?
N2 C2 1.172(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.511(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.519(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.503(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.509(5) . ?
N3 C3 1.178(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.519(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.516(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.504(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.515(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.515(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.516(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.511(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.491(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C78 1.493(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.492(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
N6 C6 1.157(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.501(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.506(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.497(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.503(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.46(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C7' C8' 1.509(13) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C9' C10' 1.46(2) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.531(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 O16 1.437(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.508(8) . ?
C25 O16 1.439(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C23' C24' 1.37(6) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C24' O16' 1.48(4) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C25' C26' 1.42(4) . ?
C25' O16' 1.36(4) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Dy2 O8 148.02(10) . . ?
O7 Dy2 O9 138.60(9) . . ?
O7 Dy2 N4 72.46(10) . . ?
O7 Dy2 N5 69.79(10) . . ?
O4 Dy2 O7 101.20(10) . . ?
O4 Dy2 O8 89.66(9) . . ?
O4 Dy2 O9 87.70(9) . . ?
O4 Dy2 N4 82.32(11) . . ?
O4 Dy2 N5 86.30(11) . . ?
O3 Dy2 O7 85.26(10) . . ?
O3 Dy2 O4 173.23(9) . . ?
O3 Dy2 O8 83.72(9) . . ?
O3 Dy2 O9 88.77(10) . . ?
O3 Dy2 N4 97.83(11) . . ?
O3 Dy2 N5 97.97(11) . . ?
O8 Dy2 O9 71.06(9) . . ?
O8 Dy2 N5 141.55(10) . . ?
N4 Dy2 O8 79.44(11) . . ?
N4 Dy2 O9 148.88(10) . . ?
N4 Dy2 N5 137.42(12) . . ?
N5 Dy2 O9 70.57(10) . . ?
O5 Dy1 O6 140.49(10) . . ?
O5 Dy1 N1 71.80(10) . . ?
O5 Dy1 N2 71.29(11) . . ?
O5 Dy1 N3 145.09(11) . . ?
O6 Dy1 N1 72.50(10) . . ?
O6 Dy1 N2 147.80(11) . . ?
O6 Dy1 N3 72.03(11) . . ?
O1 Dy1 O5 81.67(10) . . ?
O1 Dy1 O6 84.01(10) . . ?
O1 Dy1 O2 174.61(10) . . ?
O1 Dy1 N1 93.28(12) . . ?
O1 Dy1 N2 100.03(11) . . ?
O1 Dy1 N3 92.87(12) . . ?
O2 Dy1 O5 94.80(10) . . ?
O2 Dy1 O6 96.31(10) . . ?
O2 Dy1 N1 81.72(12) . . ?
O2 Dy1 N2 82.58(12) . . ?
O2 Dy1 N3 92.34(11) . . ?
N1 Dy1 N2 138.25(12) . . ?
N1 Dy1 N3 143.10(11) . . ?
N3 Dy1 N2 75.85(12) . . ?
O3 P3 N13 109.63(16) . . ?
O3 P3 N15 111.43(15) . . ?
O3 P3 N14 108.97(16) . . ?
N13 P3 N14 109.38(15) . . ?
N15 P3 N13 107.49(17) . . ?
N15 P3 N14 109.90(17) . . ?
O4 P4 N18 118.09(17) . . ?
O4 P4 N17 108.41(15) . . ?
O4 P4 N16 107.67(16) . . ?
N18 P4 N17 103.02(17) . . ?
N18 P4 N16 106.30(16) . . ?
N16 P4 N17 113.52(18) . . ?
O1 P1 N8 112.20(17) . . ?
O1 P1 N7 110.88(17) . . ?
O1 P1 N9 109.99(18) . . ?
N8 P1 N7 107.64(18) . . ?
N9 P1 N8 106.25(18) . . ?
N9 P1 N7 109.75(18) . . ?
O2 P2 N10 117.17(18) . . ?
O2 P2 N12 109.40(18) . . ?
O2 P2 N11 108.41(17) . . ?
N10 P2 N12 103.51(18) . . ?
N10 P2 N11 105.43(18) . . ?
N12 P2 N11 112.96(19) . . ?
Dy2 O7 H7C 115.0 . . ?
Dy2 O7 H7D 112.5 . . ?
H7C O7 H7D 132.2 . . ?
Dy1 O5 H5A 144.9 . . ?
Dy1 O5 H5B 109.9 . . ?
H5A O5 H5B 104.0 . . ?
P4 O4 Dy2 158.86(17) . . ?
Dy1 O6 H6A 128.5 . . ?
Dy1 O6 H6B 126.9 . . ?
H6A O6 H6B 104.5 . . ?
H11C O11 H11D 104.6 . . ?
C12 O13 C13 110.8(3) . . ?
P3 O3 Dy2 164.27(17) . . ?
C45 O22 C44 109.6(3) . . ?
Dy2 O8 H8C 138.6 . . ?
Dy2 O8 H8D 117.4 . . ?
H8C O8 H8D 102.6 . . ?
C33 O19 C32 110.1(3) . . ?
P1 O1 Dy1 163.55(16) . . ?
P2 O2 Dy1 169.68(18) . . ?
Dy2 O9 H9C 141.8 . . ?
Dy2 O9 H9D 113.7 . . ?
H9C O9 H9D 103.8 . . ?
C49 O23 C48 111.1(3) . . ?
C20 O15 C21 110.6(3) . . ?
C16 O14 C17 109.8(4) . . ?
C41 O21 C40 110.3(3) . . ?
C28 O18 C29 110.6(3) . . ?
C37 O20 C36 110.6(3) . . ?
C27 N13 P3 123.0(3) . . ?
C30 N13 P3 123.7(3) . . ?
C30 N13 C27 112.8(3) . . ?
C38 N15 P3 120.6(3) . . ?
C35 N15 P3 127.6(3) . . ?
C35 N15 C38 111.7(3) . . ?
C78 O17 C76 110.6(4) . . ?
C47 N18 P4 121.2(2) . . ?
C47 N18 C50 109.6(3) . . ?
C50 N18 P4 120.3(3) . . ?
C11 N8 P1 122.9(3) . . ?
C14 N8 P1 119.6(3) . . ?
C14 N8 C11 111.6(4) . . ?
C8 O12 C9 107.7(9) . . ?
C9' O12 C8' 116(3) . . ?
C43 N17 P4 117.6(3) . . ?
C46 N17 P4 122.9(2) . . ?
C46 N17 C43 111.1(3) . . ?
C31 N14 P3 122.9(3) . . ?
C31 N14 C34 111.6(3) . . ?
C34 N14 P3 119.9(2) . . ?
C1 N1 Dy1 151.3(3) . . ?
H10E O10 H10F 109.3 . . ?
C4 N4 Dy2 157.0(3) . . ?
C7 N7 P1 120.7(4) . . ?
C10 N7 P1 122.8(3) . . ?
C10 N7 C7 111.3(5) . . ?
C7' N7 P1 117.6(11) . . ?
C7' N7 C10' 106.2(16) . . ?
C10' N7 P1 122.4(8) . . ?
C19 N10 P2 124.3(3) . . ?
C22 N10 P2 120.2(3) . . ?
C22 N10 C19 109.8(3) . . ?
C39 N16 P4 121.5(3) . . ?
C42 N16 P4 125.5(3) . . ?
C42 N16 C39 112.5(3) . . ?
C79 N12 P2 125.5(3) . . ?
C79 N12 C75 111.8(3) . . ?
C75 N12 P2 122.3(3) . . ?
C15 N9 P1 127.2(3) . . ?
C15 N9 C18 112.3(3) . . ?
C18 N9 P1 120.1(3) . . ?
N5 C5 S5 178.6(4) . . ?
C23 N11 P2 120.9(4) . . ?
C23 N11 C26 113.8(5) . . ?
C26 N11 P2 124.0(3) . . ?
C23' N11 P2 124.1(17) . . ?
C26' N11 P2 124.5(11) . . ?
C26' N11 C23' 100.2(18) . . ?
N17 C43 H43A 109.8 . . ?
N17 C43 H43B 109.8 . . ?
N17 C43 C44 109.3(3) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
C5 N5 Dy2 164.7(3) . . ?
N15 C38 H38A 109.8 . . ?
N15 C38 H38B 109.8 . . ?
N15 C38 C37 109.4(3) . . ?
H38A C38 H38B 108.2 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
O20 C36 H36A 109.4 . . ?
O20 C36 H36B 109.4 . . ?
O20 C36 C35 111.3(3) . . ?
H36A C36 H36B 108.0 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C2 N2 Dy1 159.3(3) . . ?
O18 C29 H29A 109.5 . . ?
O18 C29 H29B 109.5 . . ?
O18 C29 C30 110.7(3) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
N15 C35 C36 108.9(3) . . ?
N15 C35 H35A 109.9 . . ?
N15 C35 H35B 109.9 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
N13 C27 H27A 109.6 . . ?
N13 C27 H27B 109.6 . . ?
N13 C27 C28 110.1(3) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
O20 C37 C38 111.5(3) . . ?
O20 C37 H37A 109.3 . . ?
O20 C37 H37B 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N16 C39 H39A 109.6 . . ?
N16 C39 H39B 109.6 . . ?
N16 C39 C40 110.1(3) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
N14 C31 H31A 109.6 . . ?
N14 C31 H31B 109.6 . . ?
N14 C31 C32 110.2(3) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C3 N3 Dy1 171.1(3) . . ?
N9 C15 H15A 110.1 . . ?
N9 C15 H15B 110.1 . . ?
N9 C15 C16 108.0(3) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
N14 C34 H34A 109.8 . . ?
N14 C34 H34B 109.8 . . ?
N14 C34 C33 109.3(3) . . ?
H34A C34 H34B 108.3 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
O22 C44 C43 111.5(3) . . ?
O22 C44 H44A 109.3 . . ?
O22 C44 H44B 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
O18 C28 C27 110.9(3) . . ?
O18 C28 H28A 109.5 . . ?
O18 C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
O15 C21 H21A 109.6 . . ?
O15 C21 H21B 109.6 . . ?
O15 C21 C22 110.4(4) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
O22 C45 H45A 109.4 . . ?
O22 C45 H45B 109.4 . . ?
O22 C45 C46 111.0(3) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
O19 C33 C34 110.3(3) . . ?
O19 C33 H33A 109.6 . . ?
O19 C33 H33B 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O14 C16 C15 111.2(3) . . ?
O14 C16 H16A 109.4 . . ?
O14 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N18 C47 H47A 110.0 . . ?
N18 C47 H47B 110.0 . . ?
N18 C47 C48 108.3(3) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
N13 C30 C29 110.6(3) . . ?
N13 C30 H30A 109.5 . . ?
N13 C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N2 C2 S2 179.0(4) . . ?
O21 C41 H41A 109.4 . . ?
O21 C41 H41B 109.4 . . ?
O21 C41 C42 111.2(3) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
O15 C20 H20A 109.5 . . ?
O15 C20 H20B 109.5 . . ?
O15 C20 C19 110.9(3) . . ?
H20A C20 H20B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
O23 C48 C47 109.7(4) . . ?
O23 C48 H48A 109.7 . . ?
O23 C48 H48B 109.7 . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
O21 C40 C39 110.2(4) . . ?
O21 C40 H40A 109.6 . . ?
O21 C40 H40B 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
N1 C1 S1 178.9(4) . . ?
N10 C19 C20 108.9(3) . . ?
N10 C19 H19A 109.9 . . ?
N10 C19 H19B 109.9 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O14 C17 H17A 109.5 . . ?
O14 C17 H17B 109.5 . . ?
O14 C17 C18 110.6(4) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
N12 C79 H79A 109.6 . . ?
N12 C79 H79B 109.6 . . ?
N12 C79 C78 110.1(4) . . ?
H79A C79 H79B 108.2 . . ?
C78 C79 H79A 109.6 . . ?
C78 C79 H79B 109.6 . . ?
N3 C3 S3 179.7(4) . . ?
N10 C22 C21 109.1(4) . . ?
N10 C22 H22A 109.9 . . ?
N10 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O13 C12 H12A 109.1 . . ?
O13 C12 H12B 109.1 . . ?
O13 C12 C11 112.3(4) . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
N17 C46 C45 109.2(3) . . ?
N17 C46 H46A 109.8 . . ?
N17 C46 H46B 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
N18 C50 H50A 109.9 . . ?
N18 C50 H50B 109.9 . . ?
N18 C50 C49 109.0(3) . . ?
H50A C50 H50B 108.3 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
O17 C78 C79 110.8(4) . . ?
O17 C78 H78A 109.5 . . ?
O17 C78 H78B 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
N9 C18 C17 109.3(3) . . ?
N9 C18 H18A 109.8 . . ?
N9 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
N4 C4 S4 178.0(4) . . ?
N16 C42 C41 109.3(3) . . ?
N16 C42 H42A 109.8 . . ?
N16 C42 H42B 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
O23 C49 C50 110.0(3) . . ?
O23 C49 H49A 109.7 . . ?
O23 C49 H49B 109.7 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
N8 C11 C12 109.8(4) . . ?
N8 C11 H11A 109.7 . . ?
N8 C11 H11B 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N12 C75 H75A 109.8 . . ?
N12 C75 H75B 109.8 . . ?
N12 C75 C76 109.4(4) . . ?
H75A C75 H75B 108.2 . . ?
C76 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
N6 C6 S6 179.1(4) . . ?
O13 C13 H13A 109.0 . . ?
O13 C13 H13B 109.0 . . ?
O13 C13 C14 112.7(5) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
N8 C14 C13 110.7(4) . . ?
N8 C14 H14A 109.5 . . ?
N8 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O17 C76 C75 110.8(4) . . ?
O17 C76 H76A 109.5 . . ?
O17 C76 H76B 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
O19 C32 C31 110.2(3) . . ?
O19 C32 H32A 109.6 . . ?
O19 C32 H32B 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N7 C7 H7A 110.3 . . ?
N7 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 N7 107.2(8) . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
O12 C8 C7 110.4(7) . . ?
O12 C8 H8A 109.6 . . ?
O12 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O12 C9 H9A 108.7 . . ?
O12 C9 H9B 108.7 . . ?
O12 C9 C10 114(2) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
N7 C10 H10A 110.3 . . ?
N7 C10 H10B 110.3 . . ?
C9 C10 N7 107.1(13) . . ?
C9 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N7 C7' H7'A 110.3 . . ?
N7 C7' H7'B 110.3 . . ?
N7 C7' C8' 107(3) . . ?
H7'A C7' H7'B 108.6 . . ?
C8' C7' H7'A 110.3 . . ?
C8' C7' H7'B 110.3 . . ?
O12 C8' H8'A 110.2 . . ?
O12 C8' H8'B 110.2 . . ?
C7' C8' O12 108(2) . . ?
C7' C8' H8'A 110.2 . . ?
C7' C8' H8'B 110.2 . . ?
H8'A C8' H8'B 108.5 . . ?
O12 C9' H9'A 110.3 . . ?
O12 C9' H9'B 110.3 . . ?
H9'A C9' H9'B 108.5 . . ?
C10' C9' O12 107(6) . . ?
C10' C9' H9'A 110.3 . . ?
C10' C9' H9'B 110.3 . . ?
N7 C10' H10C 108.6 . . ?
N7 C10' H10D 108.6 . . ?
C9' C10' N7 115(4) . . ?
C9' C10' H10C 108.6 . . ?
C9' C10' H10D 108.6 . . ?
H10C C10' H10D 107.6 . . ?
N11 C23 H23A 110.2 . . ?
N11 C23 H23B 110.2 . . ?
N11 C23 C24 107.7(6) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
O16 C24 C23 110.7(6) . . ?
O16 C24 H24A 109.5 . . ?
O16 C24 H24B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
O16 C25 H25A 109.3 . . ?
O16 C25 H25B 109.3 . . ?
O16 C25 C26 111.5(5) . . ?
N11 C26 C25 107.5(5) . . ?
N11 C26 H26A 110.2 . . ?
N11 C26 H26B 110.2 . . ?
C25 C26 H26A 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C24 O16 C25 110.3(5) . . ?
N11 C23' H23C 108.7 . . ?
N11 C23' H23D 108.7 . . ?
H23C C23' H23D 107.6 . . ?
C24' C23' N11 114(3) . . ?
C24' C23' H23C 108.7 . . ?
C24' C23' H23D 108.7 . . ?
C23' C24' H24C 109.1 . . ?
C23' C24' H24D 109.1 . . ?
C23' C24' O16' 112(3) . . ?
H24C C24' H24D 107.9 . . ?
O16' C24' H24C 109.1 . . ?
O16' C24' H24D 109.1 . . ?
H25C C25' H25D 107.4 . . ?
C26' C25' H25C 108.2 . . ?
C26' C25' H25D 108.2 . . ?
O16' C25' H25C 108.2 . . ?
O16' C25' H25D 108.2 . . ?
O16' C25' C26' 116(2) . . ?
N11 C26' H26C 109.3 . . ?
N11 C26' H26D 109.3 . . ?
C25' C26' N11 112(2) . . ?
C25' C26' H26C 109.3 . . ?
C25' C26' H26D 109.3 . . ?
H26C C26' H26D 107.9 . . ?
C25' O16' C24' 111(2) . . ?

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
O7 H7C O16 0.73 2.11 2.779(6) 153.2 3_666
O7 H7D O17 0.87 1.90 2.654(4) 143.1 .
O5 H5A O23 0.90 1.88 2.705(4) 152.8 1_455
O5 H5B O10 0.88 1.91 2.708(4) 150.9 .
O6 H6A O15 0.87 1.88 2.739(4) 169.2 3_667
O6 H6B O18 0.87 1.94 2.761(4) 156.1 4_576
O11 H11C N6 0.87 1.90 2.757(5) 167.2 .
O11 H11D S5 0.87 2.46 3.298(3) 162.0 1_455
O8 H8C S6 0.90 2.41 3.174(3) 143.6 4_676
O8 H8D O19 0.90 2.00 2.783(4) 145.7 4_576
O9 H9C O13 0.88 1.93 2.799(4) 170.6 1_655
O9 H9D O11 0.88 1.99 2.798(4) 152.6 1_655
O10 H10E O11 0.87 2.00 2.846(4) 161.9 .
O10 H10F O22 0.87 2.06 2.887(4) 157.9 3_666

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 N13 C27 C28 -136.5(3) . . . . ?
P3 N13 C30 C29 136.1(3) . . . . ?
P3 N15 C38 C37 125.3(3) . . . . ?
P3 N15 C35 C36 -124.9(3) . . . . ?
P3 N14 C31 C32 -151.7(3) . . . . ?
P3 N14 C34 C33 150.8(3) . . . . ?
P4 N18 C47 C48 -154.2(3) . . . . ?
P4 N18 C50 C49 154.0(3) . . . . ?
P4 N17 C43 C44 155.1(3) . . . . ?
P4 N17 C46 C45 -156.4(3) . . . . ?
P4 N16 C39 C40 -132.8(3) . . . . ?
P4 N16 C42 C41 134.1(3) . . . . ?
P1 N8 C11 C12 154.5(4) . . . . ?
P1 N8 C14 C13 -155.2(4) . . . . ?
P1 N7 C7 C8 147.6(5) . . . . ?
P1 N7 C10 C9 -150.6(14) . . . . ?
P1 N7 C7' C8' -150.5(15) . . . . ?
P1 N7 C10' C9' 156(5) . . . . ?
P1 N9 C15 C16 -132.2(3) . . . . ?
P1 N9 C18 C17 130.6(3) . . . . ?
P2 N10 C19 C20 149.6(3) . . . . ?
P2 N10 C22 C21 -147.5(3) . . . . ?
P2 N12 C79 C78 132.7(4) . . . . ?
P2 N12 C75 C76 -132.9(3) . . . . ?
P2 N11 C23 C24 -134.5(5) . . . . ?
P2 N11 C26 C25 135.1(4) . . . . ?
P2 N11 C23' C24' 157(2) . . . . ?
P2 N11 C26' C25' -159.7(16) . . . . ?
O4 P4 N18 C47 -68.3(4) . . . . ?
O4 P4 N18 C50 75.7(3) . . . . ?
O4 P4 N17 C43 -40.7(3) . . . . ?
O4 P4 N17 C46 173.9(3) . . . . ?
O4 P4 N16 C39 -177.3(3) . . . . ?
O4 P4 N16 C42 -5.1(4) . . . . ?
O13 C12 C11 N8 57.1(6) . . . . ?
O13 C13 C14 N8 -53.2(7) . . . . ?
O3 P3 N13 C27 -30.8(3) . . . . ?
O3 P3 N13 C30 140.3(3) . . . . ?
O3 P3 N15 C38 -51.1(3) . . . . ?
O3 P3 N15 C35 129.8(3) . . . . ?
O3 P3 N14 C31 156.5(3) . . . . ?
O3 P3 N14 C34 -52.1(3) . . . . ?
O22 C45 C46 N17 -58.5(4) . . . . ?
O1 P1 N8 C11 111.0(4) . . . . ?
O1 P1 N8 C14 -39.7(5) . . . . ?
O1 P1 N7 C7 -47.7(5) . . . . ?
O1 P1 N7 C10 160.2(4) . . . . ?
O1 P1 N7 C7' -31.8(16) . . . . ?
O1 P1 N7 C10' 102.9(11) . . . . ?
O1 P1 N9 C15 144.7(3) . . . . ?
O1 P1 N9 C18 -42.5(3) . . . . ?
O2 P2 N10 C19 86.6(4) . . . . ?
O2 P2 N10 C22 -64.1(4) . . . . ?
O2 P2 N12 C79 156.7(3) . . . . ?
O2 P2 N12 C75 -15.5(4) . . . . ?
O2 P2 N11 C23 169.3(4) . . . . ?
O2 P2 N11 C26 -24.2(5) . . . . ?
O2 P2 N11 C23' 150.3(18) . . . . ?
O2 P2 N11 C26' 14.0(14) . . . . ?
O15 C21 C22 N10 -59.1(5) . . . . ?
O15 C20 C19 N10 58.1(4) . . . . ?
O14 C17 C18 N9 57.8(5) . . . . ?
O21 C41 C42 N16 56.2(4) . . . . ?
O18 C29 C30 N13 55.8(4) . . . . ?
O20 C36 C35 N15 -57.4(4) . . . . ?
N13 P3 O3 Dy2 137.2(6) . . . . ?
N13 P3 N15 C38 69.0(3) . . . . ?
N13 P3 N15 C35 -110.1(3) . . . . ?
N13 P3 N14 C31 36.7(3) . . . . ?
N13 P3 N14 C34 -171.9(3) . . . . ?
N13 C27 C28 O18 -55.4(4) . . . . ?
N15 P3 O3 Dy2 -103.9(6) . . . . ?
N15 P3 N13 C27 -152.1(3) . . . . ?
N15 P3 N13 C30 19.0(3) . . . . ?
N15 P3 N14 C31 -81.1(3) . . . . ?
N15 P3 N14 C34 70.3(3) . . . . ?
N15 C38 C37 O20 56.2(5) . . . . ?
N18 P4 O4 Dy2 72.9(5) . . . . ?
N18 P4 N17 C43 -166.6(3) . . . . ?
N18 P4 N17 C46 48.0(4) . . . . ?
N18 P4 N16 C39 -49.9(4) . . . . ?
N18 P4 N16 C42 122.3(3) . . . . ?
N18 C47 C48 O23 -59.7(5) . . . . ?
N18 C50 C49 O23 58.6(5) . . . . ?
N8 P1 O1 Dy1 -166.1(6) . . . . ?
N8 P1 N7 C7 75.4(5) . . . . ?
N8 P1 N7 C10 -76.8(4) . . . . ?
N8 P1 N7 C7' 91.2(15) . . . . ?
N8 P1 N7 C10' -134.0(11) . . . . ?
N8 P1 N9 C15 23.1(4) . . . . ?
N8 P1 N9 C18 -164.2(3) . . . . ?
O12 C9 C10 N7 -58(2) . . . . ?
O12 C9' C10' N7 51(7) . . . . ?
N17 P4 O4 Dy2 -43.6(5) . . . . ?
N17 P4 N18 C47 51.1(4) . . . . ?
N17 P4 N18 C50 -164.9(3) . . . . ?
N17 P4 N16 C39 62.7(3) . . . . ?
N17 P4 N16 C42 -125.2(3) . . . . ?
N17 C43 C44 O22 57.3(4) . . . . ?
N14 P3 O3 Dy2 17.5(7) . . . . ?
N14 P3 N13 C27 88.6(3) . . . . ?
N14 P3 N13 C30 -100.2(3) . . . . ?
N14 P3 N15 C38 -172.0(3) . . . . ?
N14 P3 N15 C35 8.9(4) . . . . ?
N14 C31 C32 O19 -57.1(4) . . . . ?
N14 C34 C33 O19 57.8(4) . . . . ?
N7 P1 O1 Dy1 -45.7(7) . . . . ?
N7 P1 N8 C11 -11.2(4) . . . . ?
N7 P1 N8 C14 -161.9(4) . . . . ?
N7 P1 N9 C15 -93.0(4) . . . . ?
N7 P1 N9 C18 79.7(3) . . . . ?
N7 C7 C8 O12 61.1(7) . . . . ?
N7 C7' C8' O12 -64(3) . . . . ?
N10 P2 O2 Dy1 -166.7(10) . . . . ?
N10 P2 N12 C79 31.1(4) . . . . ?
N10 P2 N12 C75 -141.1(3) . . . . ?
N10 P2 N11 C23 -64.5(5) . . . . ?
N10 P2 N11 C26 102.0(4) . . . . ?
N10 P2 N11 C23' -83.5(18) . . . . ?
N10 P2 N11 C26' 140.2(14) . . . . ?
N16 P4 O4 Dy2 -166.8(4) . . . . ?
N16 P4 N18 C47 170.7(3) . . . . ?
N16 P4 N18 C50 -45.3(3) . . . . ?
N16 P4 N17 C43 78.9(3) . . . . ?
N16 P4 N17 C46 -66.5(4) . . . . ?
N16 C39 C40 O21 -56.8(4) . . . . ?
N12 P2 O2 Dy1 75.9(10) . . . . ?
N12 P2 N10 C19 -153.0(3) . . . . ?
N12 P2 N10 C22 56.4(4) . . . . ?
N12 P2 N11 C23 47.9(5) . . . . ?
N12 P2 N11 C26 -145.6(4) . . . . ?
N12 P2 N11 C23' 28.9(18) . . . . ?
N12 P2 N11 C26' -107.5(14) . . . . ?
N12 C79 C78 O17 56.9(5) . . . . ?
N12 C75 C76 O17 -56.6(5) . . . . ?
N9 P1 O1 Dy1 75.9(7) . . . . ?
N9 P1 N8 C11 -128.7(4) . . . . ?
N9 P1 N8 C14 80.6(4) . . . . ?
N9 P1 N7 C7 -169.4(4) . . . . ?
N9 P1 N7 C10 38.5(4) . . . . ?
N9 P1 N7 C7' -153.5(15) . . . . ?
N9 P1 N7 C10' -18.8(11) . . . . ?
N9 C15 C16 O14 -57.5(5) . . . . ?
N11 P2 O2 Dy1 -47.7(11) . . . . ?
N11 P2 N10 C19 -34.1(4) . . . . ?
N11 P2 N10 C22 175.3(3) . . . . ?
N11 P2 N12 C79 -82.4(4) . . . . ?
N11 P2 N12 C75 105.3(3) . . . . ?
N11 C23 C24 O16 -57.2(8) . . . . ?
N11 C23' C24' O16' 58(4) . . . . ?
C43 N17 C46 C45 56.3(4) . . . . ?
C38 N15 C35 C36 55.9(4) . . . . ?
C36 O20 C37 C38 -58.6(5) . . . . ?
C29 O18 C28 C27 60.9(4) . . . . ?
C35 N15 C38 C37 -55.5(4) . . . . ?
C27 N13 C30 C29 -51.9(4) . . . . ?
C37 O20 C36 C35 59.2(4) . . . . ?
C39 N16 C42 C41 -53.1(4) . . . . ?
C31 N14 C34 C33 -54.9(4) . . . . ?
C15 N9 C18 C17 -55.6(5) . . . . ?
C34 N14 C31 C32 54.8(4) . . . . ?
C44 O22 C45 C46 60.0(4) . . . . ?
C28 O18 C29 C30 -60.9(4) . . . . ?
C21 O15 C20 C19 -59.9(5) . . . . ?
C45 O22 C44 C43 -59.6(4) . . . . ?
C33 O19 C32 C31 60.8(4) . . . . ?
C16 O14 C17 C18 -61.6(5) . . . . ?
C47 N18 C50 C49 -58.2(4) . . . . ?
C30 N13 C27 C28 51.5(4) . . . . ?
C41 O21 C40 C39 60.8(4) . . . . ?
C20 O15 C21 C22 60.3(5) . . . . ?
C48 O23 C49 C50 -61.1(5) . . . . ?
C40 O21 C41 C42 -60.8(5) . . . . ?
C19 N10 C22 C21 58.0(5) . . . . ?
C17 O14 C16 C15 61.7(5) . . . . ?
C79 N12 C75 C76 54.0(5) . . . . ?
C22 N10 C19 C20 -57.2(4) . . . . ?
C12 O13 C13 C14 57.2(6) . . . . ?
C46 N17 C43 C44 -55.7(4) . . . . ?
C50 N18 C47 C48 58.5(4) . . . . ?
C78 O17 C76 C75 60.4(5) . . . . ?
C18 N9 C15 C16 54.6(4) . . . . ?
C42 N16 C39 C40 54.1(4) . . . . ?
C49 O23 C48 C47 61.5(5) . . . . ?
C11 N8 C14 C13 51.0(6) . . . . ?
C75 N12 C79 C78 -54.4(5) . . . . ?
C13 O13 C12 C11 -59.3(6) . . . . ?
C14 N8 C11 C12 -52.7(6) . . . . ?
C76 O17 C78 C79 -60.4(5) . . . . ?
C32 O19 C33 C34 -61.5(4) . . . . ?
C7 N7 C10 C9 54.9(15) . . . . ?
C8 O12 C9 C10 63(2) . . . . ?
C9 O12 C8 C7 -62.6(15) . . . . ?
C10 N7 C7 C8 -57.4(7) . . . . ?
C7' N7 C10' C9' -65(5) . . . . ?
C8' O12 C9' C10' -47(7) . . . . ?
C9' O12 C8' C7' 54(5) . . . . ?
C10' N7 C7' C8' 68(2) . . . . ?
C23 N11 C26 C25 -57.6(7) . . . . ?
C23 C24 O16 C25 59.4(7) . . . . ?
C26 N11 C23 C24 57.7(8) . . . . ?
C26 C25 O16 C24 -59.8(6) . . . . ?
O16 C25 C26 N11 56.8(6) . . . . ?
C23' N11 C26' C25' 56(3) . . . . ?
C23' C24' O16' C25' -51(4) . . . . ?
C26' N11 C23' C24' -59(3) . . . . ?
C26' C25' O16' C24' 52(4) . . . . ?
O16' C25' C26' N11 -59(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
