#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:29:26 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704948.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7704948
loop_
_publ_author_name
'Vaz, Raphael C. A.'
'Esteves, Isabela O.'
'Oliveira, Willian X. C.'
'Honorato, João'
'Martins, Felipe T.'
'Marques, Lippy F.'
'Dos Santos, Guilherme L.'
'Freire, Ricardo O.'
'Jesus, Larissa T.'
'Pedroso, Emerson F.'
'Nunes, Wallace C.'
'Julve, Miguel'
'Pereira, Cynthia L. M.'
_publ_section_title
;
 Mononuclear lanthanide(III)-oxamate complexes as new photoluminescent
 field-induced single-molecule magnets: solid-state photophysical and
 magnetic properties.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16106
_journal_page_last               16124
_journal_paper_doi               10.1039/d0dt02497j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H26 Dy F4 N4 O13 S, 2(H2 O), C16 H36 N'
_chemical_formula_sum            'C50 H66 Dy F4 N5 O15 S'
_chemical_formula_weight         1247.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-04-30
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_audit_update_record
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                74.941(3)
_cell_angle_beta                 89.817(3)
_cell_angle_gamma                61.784(4)
_cell_formula_units_Z            2
_cell_length_a                   14.2143(5)
_cell_length_b                   14.5314(6)
_cell_length_c                   16.1788(5)
_cell_measurement_reflns_used    43700
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      2.634
_cell_volume                     2815.3(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         2.634
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multi-scan (SADABS; Krause et al., 2015)'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.941
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10769
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+7.5024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9351
_reflns_number_total             10769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02497j2.cif
_cod_data_source_block           3_F
_cod_depositor_comments
'Adding full bibliography for 7704941--7704948.cif.'
_cod_database_code               7704948
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.881
_shelx_estimated_absorpt_t_min   0.473
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C9T-C10T = C11T-C10T = C6-C4 = C12T-C11T = C2T-C1T = C2T'-C1T' = C2T'-C3T' =
 C4T-C3T = C4T'-C3T' = C3T-C2T = C15T-C14T = C2-C1 = C2-C5 = C3-C1 = C14T-C13T =
  C5T'-C6T' = C6T-C5T = C7T'-C6T' = C7T'-C8T' = C8T-C7T = C7T-C6T
 1.54 with sigma of 0.01
 S2S-C1S = S1-C1S = S2S-C2S = S1-C2S
 1.77 with sigma of 0.02
 S2S-O1S = S1-O1S
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9T) = Uanis(C9T') = Uanis(C1T') = Uanis(C1T) = Uanis(C5T) = Uanis(C5T')
= Uanis(C13T) = Uanis(C3)
Uanis(C2T) = Uanis(C2T') = Uanis(C14T) = Uanis(C1) = Uanis(C10T) = Uanis(C6T) =
Uanis(C6T')
Uanis(C4T) = Uanis(C4T') = Uanis(C12T) = Uanis(C6) = Uanis(C5) = Uanis(C16T) =
Uanis(C8T) = Uanis(C8T')
Uanis(C11T) = Uanis(C4) = Uanis(C2) = Uanis(C15T) = Uanis(C3T) = Uanis(C3T') =
Uanis(C7T) = Uanis(C7T')
4. Others
 Sof(C4T)=Sof(H4TA)=Sof(H4TB)=Sof(H4TC)=1-FVAR(1)
 Sof(C4T')=Sof(H4TD)=Sof(H4TE)=Sof(H4TF)=FVAR(1)
 Fixed Sof: S1(0.88) S2S(0.12) H1SA(0.8) H1SB(0.8) H1SC(0.8) H1SD(0.2)
 H1SE(0.2) H1SF(0.2) H2SA(0.8) H2SB(0.8) H2SC(0.8) H2SD(0.2) H2SE(0.2)
 H2SF(0.2) C1(0.5) H1A(0.5) H1B(0.5) C1T(0.5) H1TA(0.5) H1TB(0.5) C1T'(0.5)
 H1TC(0.5) H1TD(0.5) C2(0.5) H2A(0.5) H2B(0.5) C2T(0.5) H2TA(0.5) H2TB(0.5)
 C2T'(0.5) H2TC(0.5) H2TD(0.5) C3(0.5) H3A(0.5) H3B(0.5) C3T(0.5) H3TA(0.5)
 H3TB(0.5) C3T'(0.5) H3TC(0.5) H3TD(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) H5C(0.5) C5T(0.5) H5TA(0.5) H5TB(0.5) C5T'(0.5) H5TC(0.5)
 H5TD(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C6T(0.5) H6TA(0.5) H6TB(0.5)
 C6T'(0.5) H6TC(0.5) H6TD(0.5) C7T(0.5) H7TA(0.5) H7TB(0.5) C7T'(0.5) H7TC(0.5)
 H7TD(0.5) C8T(0.5) H8TA(0.5) H8TB(0.5) H8TC(0.5) C8T'(0.5) H8TD(0.5) H8TE(0.5)
 H8TF(0.5) C9T(0.5) H9TA(0.5) H9TB(0.5) C9T'(0.5) H9TC(0.5) H9TD(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) H10D(0.5) C11T(0.5) H11A(0.5) H11B(0.5) C12T(0.5)
 H12A(0.5) H12B(0.5) H12C(0.5) C13T(0.5) H13A(0.5) H13B(0.5) C14T(0.5)
 H14A(0.5) H14B(0.5) C15T(0.5) H15A(0.5) H15B(0.5) C16T(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5)
5.a Free rotating group:
 O1X(H1XA,H1XB), O2W(H2WA,H2WB)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1T(H1TA,H1TB), C1T'(H1TC,H1TD), C2(H2A,H2B), C2T(H2TA,H2TB),
 C2T'(H2TC,H2TD), C3(H3A,H3B), C3T(H3TA,H3TB), C3T'(H3TC,H3TD), C4(H4A,H4B),
 C5T(H5TA,H5TB), C5T'(H5TC,H5TD), C6T(H6TA,H6TB), C6T'(H6TC,H6TD), C7T(H7TA,
 H7TB), C7T'(H7TC,H7TD), C9T(H9TA,H9TB), C9T'(H9TC,H9TD), C10T(H10A,H10B),
 C10T(H10C,H10D), C11T(H11A,H11B), C13T(H13A,H13B), C14T(H14A,H14B), C15T(H15A,
 H15B)
5.c Aromatic/amide H refined with riding coordinates:
 N1A(H1AA), N1B(H1BA), N1C(H1C), N1D(H1D), C4C(H4C), C5C(H5CA), C7C(H7C),
 C8C(H8C), C8D(H8D), C7D(H7D), C5D(H5D), C4D(H4D), C4B(H4BA), C5B(H5BA),
 C7B(H7B), C8B(H8B), C8A(H8A), C4A(H4AA), C5A(H5AA), C7A(H7A)
5.d Fitted hexagon refined as free rotating group:
 C3C(C4C,C5C,C6C,C7C,C8C), C3D(C8D,C7D,C6D,C5D,C4D), C4B(C5B,C6B,C7B,C8B,C3B),
 C8A(C3A,C4A,C5A,C6A,C7A)
5.e Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C1S(H1SD,H1SE,H1SF), C2S(H2SA,H2SB,H2SC), C2S(H2SD,H2SE,
 H2SF), C4T(H4TA,H4TB,H4TC), C4T'(H4TD,H4TE,H4TF), C5(H5A,H5B,H5C), C6(H6A,H6B,
 H6C), C8T(H8TA,H8TB,H8TC), C8T'(H8TD,H8TE,H8TF), C12T(H12A,H12B,H12C),
 C16T(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.19910(2) 1.10286(2) 0.22727(2) 0.03639(8) Uani 1 1 d . . . . .
S1 S 0.07221(15) 1.40016(13) 0.19922(12) 0.0611(4) Uani 0.88 1 d D . P A 1
S2S S 0.1418(10) 1.3373(10) 0.2472(8) 0.067(3) Uani 0.12 1 d D . P A 2
F1A F 0.4794(6) 0.4924(4) 0.6429(4) 0.153(3) Uani 1 1 d . . . . .
F1B F 0.2075(6) 0.4911(4) 0.3820(4) 0.137(2) Uani 1 1 d . . . . .
F1C F 0.4941(4) 0.4753(4) 0.1273(5) 0.139(2) Uani 1 1 d . . . . .
F1D F 0.8028(5) 0.5031(5) 0.3543(4) 0.159(3) Uani 1 1 d . . . . .
O1A O 0.3012(3) 1.1468(3) 0.3094(2) 0.0485(8) Uani 1 1 d . . . . .
O1B O 0.0820(3) 1.1519(3) 0.3311(3) 0.0623(11) Uani 1 1 d . . . . .
O1C O 0.0563(3) 1.1496(3) 0.1214(2) 0.0449(8) Uani 1 1 d . . . . .
O1D O 0.2695(3) 1.1547(3) 0.0997(2) 0.0524(9) Uani 1 1 d . . . . .
O1S O 0.1029(3) 1.2938(3) 0.1826(2) 0.0550(9) Uani 1 1 d D . . . .
O2A O 0.4491(4) 1.0756(4) 0.4039(3) 0.0815(15) Uani 1 1 d . . . . .
O2B O 0.0169(7) 1.0948(5) 0.4446(5) 0.149(3) Uani 1 1 d . . . . .
O2C O -0.0229(3) 1.0807(4) 0.0568(3) 0.0707(13) Uani 1 1 d . . . . .
O2D O 0.3846(5) 1.0897(5) 0.0101(3) 0.116(3) Uani 1 1 d . . . . .
O3A O 0.2927(3) 0.9632(3) 0.3651(2) 0.0479(8) Uani 1 1 d . . . . .
O3B O 0.1190(3) 0.9824(3) 0.2801(2) 0.0555(9) Uani 1 1 d . . . . .
O3C O 0.2403(3) 0.9649(3) 0.1533(2) 0.0457(8) Uani 1 1 d . . . . .
O3D O 0.3946(3) 0.9822(3) 0.2287(2) 0.0529(9) Uani 1 1 d . . . . .
N1A N 0.4279(4) 0.8969(4) 0.4737(3) 0.0514(11) Uani 1 1 d . . . . .
H1AA H 0.4705 0.9131 0.4965 0.062 Uiso 1 1 calc R U . . .
N1B N 0.0788(4) 0.9043(4) 0.4040(3) 0.0608(12) Uani 1 1 d . . . . .
H1BA H 0.0494 0.9173 0.4492 0.073 Uiso 1 1 calc R U . . .
N1C N 0.1684(3) 0.8959(3) 0.0783(3) 0.0475(10) Uani 1 1 d . . . . .
H1C H 0.1115 0.9132 0.0455 0.057 Uiso 1 1 calc R U . . .
N1D N 0.5134(3) 0.9074(4) 0.1413(3) 0.0536(11) Uani 1 1 d . . . . .
H1D H 0.5292 0.9211 0.0898 0.064 Uiso 1 1 calc R U . . .
C1A C 0.3729(5) 1.0741(5) 0.3699(3) 0.0507(13) Uani 1 1 d . . . . .
C1B C 0.0581(6) 1.0872(5) 0.3789(4) 0.0726(19) Uani 1 1 d . . . . .
C1C C 0.0543(4) 1.0777(4) 0.0934(3) 0.0451(11) Uani 1 1 d . . . . .
C1D C 0.3536(5) 1.0864(5) 0.0803(4) 0.0616(15) Uani 1 1 d . . . . .
C1S C 0.1915(7) 1.4121(7) 0.1936(6) 0.098(3) Uani 1 1 d D . . . .
H1SA H 0.2493 1.3498 0.2346 0.147 Uiso 0.8 1 calc R U P A 1
H1SB H 0.1787 1.4774 0.2070 0.147 Uiso 0.8 1 calc R U P A 1
H1SC H 0.2108 1.4157 0.1364 0.147 Uiso 0.8 1 calc R U P A 1
H1SD H 0.2434 1.3725 0.1604 0.147 Uiso 0.2 1 calc R U P A 2
H1SE H 0.2260 1.4295 0.2335 0.147 Uiso 0.2 1 calc R U P A 2
H1SF H 0.1344 1.4784 0.1556 0.147 Uiso 0.2 1 calc R U P A 2
C2A C 0.3613(4) 0.9713(4) 0.4040(3) 0.0427(11) Uani 1 1 d . . . . .
C2B C 0.0877(4) 0.9846(5) 0.3501(4) 0.0520(13) Uani 1 1 d . . . . .
C2C C 0.1643(4) 0.9727(4) 0.1107(3) 0.0393(10) Uani 1 1 d . . . . .
C2D C 0.4247(4) 0.9854(4) 0.1574(3) 0.0450(11) Uani 1 1 d . . . . .
C2S C 0.0671(8) 1.3777(7) 0.3129(5) 0.098(3) Uani 1 1 d D . . . .
H2SA H 0.0121 1.3584 0.3281 0.148 Uiso 0.8 1 calc R U P A 1
H2SB H 0.0509 1.4432 0.3273 0.148 Uiso 0.8 1 calc R U P A 1
H2SC H 0.1356 1.3195 0.3441 0.148 Uiso 0.8 1 calc R U P A 1
H2SD H -0.0065 1.4114 0.2870 0.148 Uiso 0.2 1 calc R U P A 2
H2SE H 0.0789 1.4300 0.3305 0.148 Uiso 0.2 1 calc R U P A 2
H2SF H 0.0819 1.3171 0.3624 0.148 Uiso 0.2 1 calc R U P A 2
C3C C 0.2544(3) 0.7902(2) 0.0912(3) 0.0486(12) Uani 1 1 d G . . . .
C4C C 0.2376(3) 0.7227(3) 0.0532(3) 0.0706(18) Uani 1 1 d G . . . .
H4C H 0.1722 0.7491 0.0196 0.085 Uiso 1 1 calc R U . . .
C5C C 0.3187(4) 0.6157(3) 0.0655(4) 0.092(3) Uani 1 1 d G . . . .
H5CA H 0.3075 0.5705 0.0400 0.110 Uiso 1 1 calc R U . . .
C6C C 0.4165(3) 0.5762(3) 0.1157(4) 0.089(2) Uani 1 1 d G . . . .
C7C C 0.4332(3) 0.6437(3) 0.1537(3) 0.079(2) Uani 1 1 d G . . . .
H7C H 0.4986 0.6172 0.1873 0.095 Uiso 1 1 calc R U . . .
C8C C 0.3522(3) 0.7507(3) 0.1415(3) 0.0640(16) Uani 1 1 d G . . . .
H8C H 0.3634 0.7959 0.1669 0.077 Uiso 1 1 calc R U . . .
C3D C 0.5845(3) 0.8054(3) 0.1982(2) 0.0525(13) Uani 1 1 d G . . . .
C8D C 0.5627(3) 0.7651(3) 0.2793(2) 0.0666(16) Uani 1 1 d G . . . .
H8D H 0.4987 0.8072 0.2983 0.080 Uiso 1 1 calc R U . . .
C7D C 0.6365(4) 0.6618(4) 0.3321(2) 0.084(2) Uani 1 1 d G . . . .
H7D H 0.6219 0.6349 0.3864 0.101 Uiso 1 1 calc R U . . .
C6D C 0.7320(4) 0.5989(3) 0.3038(3) 0.098(3) Uani 1 1 d G . . . .
C5D C 0.7538(3) 0.6392(3) 0.2226(3) 0.096(3) Uani 1 1 d G . . . .
H5D H 0.8178 0.5970 0.2036 0.115 Uiso 1 1 calc R U . . .
C4D C 0.6800(3) 0.7424(3) 0.1698(2) 0.0717(18) Uani 1 1 d G . . . .
H4D H 0.6946 0.7693 0.1155 0.086 Uiso 1 1 calc R U . . .
C4B C 0.0816(4) 0.7333(4) 0.4529(3) 0.083(2) Uani 1 1 d G . . . .
H4BA H 0.0388 0.7590 0.4941 0.099 Uiso 1 1 calc R U . . .
C5B C 0.1148(5) 0.6281(4) 0.4490(3) 0.098(3) Uani 1 1 d G . . . .
H5BA H 0.0942 0.5834 0.4875 0.117 Uiso 1 1 calc R U . . .
C6B C 0.1787(5) 0.5897(3) 0.3875(4) 0.092(2) Uani 1 1 d G . . . .
C7B C 0.2095(4) 0.6566(4) 0.3298(3) 0.088(2) Uani 1 1 d G . . . .
H7B H 0.2523 0.6309 0.2887 0.106 Uiso 1 1 calc R U . . .
C8B C 0.1763(4) 0.7618(3) 0.3337(3) 0.0735(18) Uani 1 1 d G . . . .
H8B H 0.1969 0.8065 0.2952 0.088 Uiso 1 1 calc R U . . .
C3B C 0.1123(4) 0.8002(3) 0.3953(3) 0.0595(14) Uani 1 1 d G . . . .
C8A C 0.3816(4) 0.7525(4) 0.4818(3) 0.099(3) Uani 1 1 d G . . . .
H8A H 0.3349 0.7929 0.4301 0.119 Uiso 1 1 calc R U . . .
C3A C 0.4375(4) 0.7946(3) 0.5152(3) 0.0557(13) Uani 1 1 d G . . . .
C4A C 0.5074(4) 0.7342(3) 0.5924(3) 0.0746(19) Uani 1 1 d G . . . .
H4AA H 0.5448 0.7623 0.6148 0.089 Uiso 1 1 calc R U . . .
C5A C 0.5213(4) 0.6317(4) 0.6362(3) 0.096(3) Uani 1 1 d G . . . .
H5AA H 0.5681 0.5913 0.6879 0.115 Uiso 1 1 calc R U . . .
C6A C 0.4654(5) 0.5896(3) 0.6028(4) 0.095(3) Uani 1 1 d G . . . .
C7A C 0.3955(5) 0.6500(4) 0.5256(4) 0.121(4) Uani 1 1 d G . . . .
H7A H 0.3581 0.6219 0.5032 0.145 Uiso 1 1 calc R U . . .
O1X O -0.0786(7) 1.4012(8) 0.0142(5) 0.132(2) Uani 1 1 d G . . . .
H1XA H -0.0922 1.4598 0.0257 0.198 Uiso 1 1 d G U . . .
H1XB H -0.0830 1.3608 0.0608 0.198 Uiso 1 1 d G U . . .
O2W O 0.1337(5) 1.3747(6) -0.0260(4) 0.1063(19) Uani 1 1 d G . . . .
H2WA H 0.0733 1.3821 -0.0119 0.159 Uiso 1 1 d G U . . .
H2WB H 0.1801 1.3138 0.0084 0.159 Uiso 1 1 d G U . . .
N1T N -0.2681(6) 1.0552(6) 0.2296(5) 0.094(2) Uani 1 1 d . . . . .
C1 C -0.235(2) 1.2221(18) 0.2108(15) 0.134(3) Uani 0.5 1 d D . P B 2
H1A H -0.2991 1.2692 0.1681 0.160 Uiso 0.5 1 calc R U P B 2
H1B H -0.1735 1.1956 0.1801 0.160 Uiso 0.5 1 calc R U P B 2
C1T C -0.221(2) 0.980(2) 0.3357(18) 0.123(3) Uani 0.5 1 d D . P C 1
H1TA H -0.1448 0.9277 0.3439 0.148 Uiso 0.5 1 calc R U P C 1
H1TB H -0.2337 1.0266 0.3728 0.148 Uiso 0.5 1 calc R U P C 1
C1T' C -0.271(2) 1.0061(16) 0.3097(18) 0.123(3) Uani 0.5 1 d D . P C -1
H1TC H -0.3443 1.0516 0.3193 0.148 Uiso 0.5 1 calc R U P C -1
H1TD H -0.2258 1.0190 0.3444 0.148 Uiso 0.5 1 calc R U P C -1
C2 C -0.222(2) 1.289(2) 0.2652(14) 0.133(3) Uani 0.5 1 d D . P B 2
H2A H -0.2854 1.3255 0.2918 0.160 Uiso 0.5 1 calc R U P B 2
H2B H -0.1579 1.2470 0.3079 0.160 Uiso 0.5 1 calc R U P B 2
C2T C -0.2893(18) 0.9241(19) 0.3518(17) 0.134(3) Uani 0.5 1 d D . P C 1
H2TA H -0.2811 0.8804 0.3133 0.160 Uiso 0.5 1 calc R U P C 1
H2TB H -0.3649 0.9741 0.3511 0.160 Uiso 0.5 1 calc R U P C 1
C2T' C -0.248(2) 0.8915(16) 0.3570(16) 0.134(3) Uani 0.5 1 d D . P C -1
H2TC H -0.1728 0.8457 0.3515 0.160 Uiso 0.5 1 calc R U P C -1
H2TD H -0.2895 0.8761 0.3210 0.160 Uiso 0.5 1 calc R U P C -1
C3 C -0.245(2) 1.1262(17) 0.2654(15) 0.123(3) Uani 0.5 1 d D . P B 2
H3A H -0.1776 1.0789 0.3043 0.148 Uiso 0.5 1 calc R U P B 2
H3B H -0.3004 1.1549 0.3010 0.148 Uiso 0.5 1 calc R U P B 2
C3T C -0.228(2) 0.8548(19) 0.4443(16) 0.133(3) Uani 0.5 1 d D . P C 1
H3TA H -0.1511 0.8266 0.4439 0.160 Uiso 0.5 1 calc R U P C 1
H3TB H -0.2510 0.8999 0.4832 0.160 Uiso 0.5 1 calc R U P C 1
C3T' C -0.259(2) 0.841(2) 0.4499(16) 0.133(3) Uani 0.5 1 d D . P C -1
H3TC H -0.3313 0.8530 0.4568 0.160 Uiso 0.5 1 calc R U P C -1
H3TD H -0.2334 0.8634 0.4926 0.160 Uiso 0.5 1 calc R U P C -1
C4 C -0.549(2) 1.275(3) 0.0951(16) 0.133(3) Uani 0.5 1 d D . P C 2
H4A H -0.5678 1.3205 0.1336 0.160 Uiso 0.5 1 calc R U P C 2
H4B H -0.5857 1.2323 0.1110 0.160 Uiso 0.5 1 calc R U P C 2
C4T C -0.252(2) 0.7590(17) 0.4758(16) 0.155(4) Uani 0.71(2) 1 d D . P C 1
H4TA H -0.3152 0.7816 0.5044 0.232 Uiso 0.71(2) 1 calc R U P C 1
H4TB H -0.1918 0.6980 0.5153 0.232 Uiso 0.71(2) 1 calc R U P C 1
H4TC H -0.2647 0.7380 0.4271 0.232 Uiso 0.71(2) 1 calc R U P C 1
C4T' C -0.180(4) 0.725(3) 0.447(4) 0.155(4) Uani 0.29(2) 1 d D . P C -1
H4TD H -0.1701 0.7261 0.3879 0.232 Uiso 0.29(2) 1 calc R U P C -1
H4TE H -0.2080 0.6773 0.4709 0.232 Uiso 0.29(2) 1 calc R U P C -1
H4TF H -0.1116 0.6998 0.4797 0.232 Uiso 0.29(2) 1 calc R U P C -1
C5 C -0.211(3) 1.365(2) 0.1850(16) 0.155(4) Uani 0.5 1 d D . P B 2
H5A H -0.1802 1.3258 0.1437 0.232 Uiso 0.5 1 calc R U P B 2
H5B H -0.1654 1.3910 0.2013 0.232 Uiso 0.5 1 calc R U P B 2
H5C H -0.2811 1.4260 0.1596 0.232 Uiso 0.5 1 calc R U P B 2
C5T C -0.2390(17) 0.9732(19) 0.1694(17) 0.123(3) Uani 0.5 1 d D . P C 1
H5TA H -0.2722 0.9275 0.1865 0.148 Uiso 0.5 1 calc R U P C 1
H5TB H -0.2656 1.0151 0.1091 0.148 Uiso 0.5 1 calc R U P C 1
C5T' C -0.204(2) 0.9981(16) 0.1861(17) 0.123(3) Uani 0.5 1 d D . P C 2
H5TC H -0.1559 1.0282 0.1734 0.148 Uiso 0.5 1 calc R U P C 2
H5TD H -0.2489 1.0216 0.1315 0.148 Uiso 0.5 1 calc R U P C 2
C6 C -0.607(4) 1.354(3) 0.006(2) 0.155(4) Uani 0.5 1 d D . P C 2
H6A H -0.5750 1.3992 -0.0137 0.232 Uiso 0.5 1 calc R U P C 2
H6B H -0.6820 1.3994 0.0099 0.232 Uiso 0.5 1 calc R U P C 2
H6C H -0.6019 1.3136 -0.0336 0.232 Uiso 0.5 1 calc R U P C 2
C6T C -0.1157(17) 0.9025(18) 0.1824(18) 0.134(3) Uani 0.5 1 d D . P C 1
H6TA H -0.0862 0.8642 0.2428 0.160 Uiso 0.5 1 calc R U P C 1
H6TB H -0.0808 0.9447 0.1577 0.160 Uiso 0.5 1 calc R U P C 1
C6T' C -0.131(2) 0.8773(16) 0.1997(17) 0.134(3) Uani 0.5 1 d D . P C 2
H6TC H -0.1767 0.8435 0.2103 0.160 Uiso 0.5 1 calc R U P C 2
H6TD H -0.0830 0.8501 0.2530 0.160 Uiso 0.5 1 calc R U P C 2
C7T C -0.1088(19) 0.8242(19) 0.1303(17) 0.133(3) Uani 0.5 1 d D . P C 1
H7TA H -0.1553 0.7936 0.1503 0.160 Uiso 0.5 1 calc R U P C 1
H7TB H -0.1333 0.8644 0.0695 0.160 Uiso 0.5 1 calc R U P C 1
C7T' C -0.062(2) 0.8323(17) 0.1329(16) 0.133(3) Uani 0.5 1 d D . P C 2
H7TC H -0.0061 0.8536 0.1253 0.160 Uiso 0.5 1 calc R U P C 2
H7TD H -0.1045 0.8558 0.0775 0.160 Uiso 0.5 1 calc R U P C 2
C8T C 0.008(2) 0.732(2) 0.142(2) 0.155(4) Uani 0.5 1 d D . P C 1
H8TA H 0.0542 0.7467 0.1725 0.232 Uiso 0.5 1 calc R U P C 1
H8TB H 0.0293 0.7274 0.0861 0.232 Uiso 0.5 1 calc R U P C 1
H8TC H 0.0123 0.6640 0.1741 0.232 Uiso 0.5 1 calc R U P C 1
C8T' C -0.013(3) 0.7097(18) 0.175(2) 0.155(4) Uani 0.5 1 d D . P C 2
H8TD H -0.0113 0.6746 0.1323 0.232 Uiso 0.5 1 calc R U P C 2
H8TE H -0.0571 0.6970 0.2175 0.232 Uiso 0.5 1 calc R U P C 2
H8TF H 0.0584 0.6805 0.2035 0.232 Uiso 0.5 1 calc R U P C 2
C9T C -0.397(2) 1.130(2) 0.2173(10) 0.123(3) Uani 0.5 1 d D . P C 1
H9TA H -0.4300 1.0842 0.2339 0.148 Uiso 0.5 1 calc R U P C 1
H9TB H -0.4164 1.1780 0.2536 0.148 Uiso 0.5 1 calc R U P C 1
C9T' C -0.378(2) 1.119(2) 0.1878(16) 0.123(3) Uani 0.5 1 d . . P C 2
H9TC H -0.3941 1.0627 0.1824 0.148 Uiso 0.5 1 calc R U P C 2
H9TD H -0.4163 1.1442 0.2341 0.148 Uiso 0.5 1 calc R U P C 2
C10T C -0.4363(9) 1.1978(9) 0.1214(8) 0.134(3) Uani 1 1 d D . . . .
H10A H -0.4243 1.1520 0.0839 0.160 Uiso 0.5 1 calc R U P C 1
H10B H -0.4028 1.2429 0.1023 0.160 Uiso 0.5 1 calc R U P C 1
H10C H -0.4170 1.1644 0.0748 0.160 Uiso 0.5 1 calc R U P C 2
H10D H -0.4035 1.2441 0.1139 0.160 Uiso 0.5 1 calc R U P C 2
C11T C -0.5576(13) 1.267(2) 0.1264(15) 0.133(3) Uani 0.5 1 d D . P C 1
H11A H -0.5895 1.2215 0.1500 0.160 Uiso 0.5 1 calc R U P C 1
H11B H -0.5697 1.3167 0.1604 0.160 Uiso 0.5 1 calc R U P C 1
C12T C -0.600(4) 1.328(3) 0.0303(18) 0.155(4) Uani 0.5 1 d D . P C 1
H12A H -0.5911 1.3917 0.0148 0.232 Uiso 0.5 1 calc R U P C 1
H12B H -0.6754 1.3504 0.0199 0.232 Uiso 0.5 1 calc R U P C 1
H12C H -0.5610 1.2811 -0.0040 0.232 Uiso 0.5 1 calc R U P C 1
C13T C -0.2121(19) 1.1259(18) 0.2071(16) 0.123(3) Uani 0.5 1 d D . P C 1
H13A H -0.2301 1.1640 0.1457 0.148 Uiso 0.5 1 calc R U P C 1
H13B H -0.1346 1.0784 0.2194 0.148 Uiso 0.5 1 calc R U P C 1
C14T C -0.245(2) 1.2108(19) 0.2581(17) 0.134(3) Uani 0.5 1 d D . P C 1
H14A H -0.2150 1.1759 0.3188 0.160 Uiso 0.5 1 calc R U P C 1
H14B H -0.3228 1.2541 0.2531 0.160 Uiso 0.5 1 calc R U P C 1
C15T C -0.194(2) 1.282(2) 0.2118(19) 0.133(3) Uani 0.5 1 d D . P C 1
H15A H -0.1172 1.2350 0.2163 0.160 Uiso 0.5 1 calc R U P C 1
H15B H -0.2236 1.3119 0.1509 0.160 Uiso 0.5 1 calc R U P C 1
C16T C -0.214(3) 1.368(2) 0.246(2) 0.155(4) Uani 0.5 1 d . . P C 1
H16A H -0.1649 1.3950 0.2273 0.232 Uiso 0.5 1 calc R U P C 1
H16B H -0.2025 1.3417 0.3082 0.232 Uiso 0.5 1 calc R U P C 1
H16C H -0.2866 1.4257 0.2266 0.232 Uiso 0.5 1 calc R U P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Dy1 S2S 51.4(2) . . ?
O1A Dy1 O1C 152.88(12) . . ?
O1A Dy1 O1D 90.78(13) . . ?
O1A Dy1 O3A 66.66(11) . . ?
O1A Dy1 O3B 128.17(12) . . ?
O1A Dy1 O3C 135.50(12) . . ?
O1A Dy1 O3D 70.21(13) . . ?
O1B Dy1 S2S 67.5(2) . . ?
O1B Dy1 O1A 81.98(15) . . ?
O1B Dy1 O1C 92.61(14) . . ?
O1B Dy1 O1D 149.90(13) . . ?
O1B Dy1 O3A 73.37(14) . . ?
O1B Dy1 O3B 65.22(13) . . ?
O1B Dy1 O3C 130.34(13) . . ?
O1B Dy1 O3D 136.63(14) . . ?
O1C Dy1 S2S 101.9(2) . . ?
O1C Dy1 O1D 80.64(13) . . ?
O1C Dy1 O3A 137.12(12) . . ?
O1C Dy1 O3B 71.21(12) . . ?
O1C Dy1 O3C 66.56(11) . . ?
O1C Dy1 O3D 126.76(11) . . ?
O1D Dy1 S2S 85.1(2) . . ?
O1D Dy1 O3A 130.06(12) . . ?
O1D Dy1 O3B 136.83(13) . . ?
O1D Dy1 O3C 73.66(13) . . ?
O1D Dy1 O3D 65.13(12) . . ?
O1S Dy1 S2S 27.6(2) . . ?
O1S Dy1 O1A 78.07(13) . . ?
O1S Dy1 O1B 74.61(14) . . ?
O1S Dy1 O1C 74.88(12) . . ?
O1S Dy1 O1D 75.32(13) . . ?
O1S Dy1 O3A 134.82(12) . . ?
O1S Dy1 O3B 124.98(14) . . ?
O1S Dy1 O3C 133.46(12) . . ?
O1S Dy1 O3D 127.85(14) . . ?
O3A Dy1 S2S 109.0(2) . . ?
O3A Dy1 O3B 66.09(12) . . ?
O3A Dy1 O3D 65.37(12) . . ?
O3B Dy1 S2S 131.7(2) . . ?
O3C Dy1 S2S 157.1(2) . . ?
O3C Dy1 O3A 91.70(12) . . ?
O3C Dy1 O3B 65.43(12) . . ?
O3C Dy1 O3D 65.40(11) . . ?
O3D Dy1 S2S 113.6(2) . . ?
O3D Dy1 O3B 107.16(14) . . ?
O1S S1 C1S 104.9(3) . . ?
O1S S1 C2S 106.3(3) . . ?
C1S S1 C2S 99.2(4) . . ?
O1S S2S Dy1 43.5(3) . . ?
O1S S2S C1S 108.7(8) . . ?
C1S S2S Dy1 123.5(6) . . ?
C2S S2S Dy1 117.4(7) . . ?
C2S S2S O1S 116.2(8) . . ?
C2S S2S C1S 119.1(9) . . ?
C1A O1A Dy1 120.3(3) . . ?
C1B O1B Dy1 122.1(4) . . ?
C1C O1C Dy1 120.4(3) . . ?
C1D O1D Dy1 120.6(3) . . ?
S1 O1S Dy1 149.9(2) . . ?
S2S O1S Dy1 108.8(5) . . ?
C2A O3A Dy1 116.7(3) . . ?
C2B O3B Dy1 114.5(3) . . ?
C2C O3C Dy1 116.9(3) . . ?
C2D O3D Dy1 115.3(3) . . ?
C2A N1A H1AA 116.1 . . ?
C2A N1A C3A 127.8(4) . . ?
C3A N1A H1AA 116.1 . . ?
C2B N1B H1BA 116.6 . . ?
C2B N1B C3B 126.8(5) . . ?
C3B N1B H1BA 116.6 . . ?
C2C N1C H1C 116.2 . . ?
C2C N1C C3C 127.6(4) . . ?
C3C N1C H1C 116.2 . . ?
C2D N1D H1D 116.2 . . ?
C2D N1D C3D 127.5(4) . . ?
C3D N1D H1D 116.2 . . ?
O1A C1A C2A 114.0(4) . . ?
O2A C1A O1A 128.1(5) . . ?
O2A C1A C2A 117.9(5) . . ?
O1B C1B C2B 113.8(5) . . ?
O2B C1B O1B 127.8(7) . . ?
O2B C1B C2B 118.5(6) . . ?
O1C C1C C2C 113.5(4) . . ?
O2C C1C O1C 128.3(5) . . ?
O2C C1C C2C 118.1(4) . . ?
O1D C1D C2D 113.7(5) . . ?
O2D C1D O1D 128.4(6) . . ?
O2D C1D C2D 117.9(5) . . ?
S1 C1S H1SA 109.5 . . ?
S1 C1S H1SB 109.5 . . ?
S1 C1S H1SC 109.5 . . ?
S2S C1S H1SD 109.5 . . ?
S2S C1S H1SE 109.5 . . ?
S2S C1S H1SF 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
H1SD C1S H1SE 109.5 . . ?
H1SD C1S H1SF 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
O3A C2A N1A 124.7(5) . . ?
O3A C2A C1A 118.9(4) . . ?
N1A C2A C1A 116.4(4) . . ?
O3B C2B N1B 124.5(6) . . ?
O3B C2B C1B 118.0(5) . . ?
N1B C2B C1B 117.5(5) . . ?
O3C C2C N1C 124.9(4) . . ?
O3C C2C C1C 118.9(4) . . ?
N1C C2C C1C 116.1(4) . . ?
O3D C2D N1D 124.5(5) . . ?
O3D C2D C1D 118.3(5) . . ?
N1D C2D C1D 117.2(5) . . ?
S1 C2S H2SA 109.5 . . ?
S1 C2S H2SB 109.5 . . ?
S1 C2S H2SC 109.5 . . ?
S2S C2S H2SD 109.5 . . ?
S2S C2S H2SE 109.5 . . ?
S2S C2S H2SF 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
H2SD C2S H2SE 109.5 . . ?
H2SD C2S H2SF 109.5 . . ?
H2SE C2S H2SF 109.5 . . ?
C4C C3C N1C 117.0(3) . . ?
C4C C3C C8C 120.0 . . ?
C8C C3C N1C 123.0(3) . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C H5CA 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C H5CA 120.0 . . ?
F1C C6C C5C 120.7(4) . . ?
F1C C6C C7C 119.3(4) . . ?
C7C C6C C5C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C6C C7C C8C 120.0 . . ?
C8C C7C H7C 120.0 . . ?
C3C C8C H8C 120.0 . . ?
C7C C8C C3C 120.0 . . ?
C7C C8C H8C 120.0 . . ?
C8D C3D N1D 123.1(3) . . ?
C8D C3D C4D 120.0 . . ?
C4D C3D N1D 116.9(3) . . ?
C3D C8D H8D 120.0 . . ?
C3D C8D C7D 120.0 . . ?
C7D C8D H8D 120.0 . . ?
C8D C7D H7D 120.0 . . ?
C6D C7D C8D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
F1D C6D C7D 120.0(4) . . ?
F1D C6D C5D 119.9(5) . . ?
C7D C6D C5D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C5B C4B H4BA 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
F1B C6B C5B 120.0(5) . . ?
F1B C6B C7B 119.9(5) . . ?
C5B C6B C7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C3B 120.0 . . ?
C3B C8B H8B 120.0 . . ?
C4B C3B N1B 117.3(3) . . ?
C8B C3B N1B 122.7(3) . . ?
C8B C3B C4B 120.0 . . ?
C3A C8A H8A 120.0 . . ?
C3A C8A C7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C3A N1A 122.8(3) . . ?
C8A C3A C4A 120.0 . . ?
C4A C3A N1A 117.2(3) . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
F1A C6A C5A 120.4(4) . . ?
F1A C6A C7A 119.6(4) . . ?
C5A C6A C7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
H1XA O1X H1XB 104.4 . . ?
H2WA O2W H2WB 104.4 . . ?
C1T' N1T C1T 22.4(14) . . ?
C1T' N1T C5T 110.7(15) . . ?
C1T' N1T C9T 88.9(13) . . ?
C1T' N1T C13T 123.1(16) . . ?
C5T N1T C1T 109.7(14) . . ?
C5T' N1T C3 121.4(16) . . ?
C5T' N1T C9T' 113.4(16) . . ?
C9T N1T C1T 109.8(11) . . ?
C9T N1T C5T 108.2(14) . . ?
C9T' N1T C3 107.0(17) . . ?
C13T N1T C1T 106.1(13) . . ?
C13T N1T C5T 111.8(12) . . ?
C13T N1T C9T 111.3(15) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C3 C1 H1A 109.2 . . ?
C3 C1 H1B 109.2 . . ?
C3 C1 C2 112.2(19) . . ?
N1T C1T H1TA 111.6 . . ?
N1T C1T H1TB 111.6 . . ?
H1TA C1T H1TB 109.4 . . ?
C1T' C1T N1T 46(3) . . ?
C1T' C1T H1TA 147.0 . . ?
C1T' C1T H1TB 102.4 . . ?
C1T' C1T C2T 63(3) . . ?
C1T' C1T C2T' 80(3) . . ?
C2T C1T N1T 100.8(16) . . ?
C2T C1T H1TA 111.6 . . ?
C2T C1T H1TB 111.6 . . ?
C2T' C1T N1T 110.0(19) . . ?
C2T' C1T H1TA 90.7 . . ?
C2T' C1T H1TB 121.7 . . ?
C2T' C1T C2T 21.0(13) . . ?
N1T C1T' H1TC 103.7 . . ?
N1T C1T' H1TD 103.7 . . ?
N1T C1T' C2T 138(3) . . ?
N1T C1T' C2T' 134(2) . . ?
C1T C1T' N1T 112(4) . . ?
C1T C1T' H1TC 132.4 . . ?
C1T C1T' H1TD 37.1 . . ?
C1T C1T' C2T 90(3) . . ?
C1T C1T' C2T' 73(3) . . ?
H1TC C1T' H1TD 105.3 . . ?
C2T C1T' H1TC 83.2 . . ?
C2T C1T' H1TD 114.1 . . ?
C2T C1T' C2T' 21.0(14) . . ?
C2T' C1T' H1TC 103.7 . . ?
C2T' C1T' H1TD 103.7 . . ?
C1 C2 H2A 113.4 . . ?
C1 C2 H2B 113.4 . . ?
H2A C2 H2B 110.7 . . ?
C5 C2 C1 91.3(18) . . ?
C5 C2 H2A 113.4 . . ?
C5 C2 H2B 113.4 . . ?
C1T C2T H2TA 113.2 . . ?
C1T C2T H2TB 113.2 . . ?
C1T C2T C3T 92.5(17) . . ?
C1T C2T C3T' 112(2) . . ?
C1T' C2T C1T 27.6(14) . . ?
C1T' C2T H2TA 107.6 . . ?
C1T' C2T H2TB 92.2 . . ?
C1T' C2T C3T 118(2) . . ?
C1T' C2T C3T' 137(2) . . ?
H2TA C2T H2TB 110.6 . . ?
C2T' C2T C1T 74(4) . . ?
C2T' C2T C1T' 97(4) . . ?
C2T' C2T H2TA 70.6 . . ?
C2T' C2T H2TB 170.3 . . ?
C2T' C2T C3T 59(4) . . ?
C2T' C2T C3T' 70(4) . . ?
C3T C2T H2TA 113.2 . . ?
C3T C2T H2TB 113.2 . . ?
C3T C2T C3T' 20.0(13) . . ?
C3T' C2T H2TA 106.0 . . ?
C3T' C2T H2TB 100.8 . . ?
C1T C2T' C1T' 27.3(13) . . ?
C1T C2T' H2TC 84.8 . . ?
C1T C2T' H2TD 128.8 . . ?
C1T C2T' C3T' 122(2) . . ?
C1T' C2T' H2TC 104.5 . . ?
C1T' C2T' H2TD 104.5 . . ?
C1T' C2T' C3T' 131(2) . . ?
C2T C2T' C1T 85(4) . . ?
C2T C2T' C1T' 62(4) . . ?
C2T C2T' H2TC 164.7 . . ?
C2T C2T' H2TD 72.5 . . ?
C2T C2T' C3T 101(5) . . ?
C2T C2T' C3T' 91(5) . . ?
H2TC C2T' H2TD 105.6 . . ?
C3T C2T' C1T 104(2) . . ?
C3T C2T' C1T' 121(2) . . ?
C3T C2T' H2TC 92.4 . . ?
C3T C2T' H2TD 125.1 . . ?
C3T C2T' C3T' 21.2(13) . . ?
C3T' C2T' H2TC 104.5 . . ?
C3T' C2T' H2TD 104.5 . . ?
N1T C3 C1 123.8(18) . . ?
N1T C3 H3A 106.4 . . ?
N1T C3 H3B 106.4 . . ?
C1 C3 H3A 106.4 . . ?
C1 C3 H3B 106.4 . . ?
H3A C3 H3B 106.5 . . ?
C2T C3T H3TA 109.9 . . ?
C2T C3T H3TB 109.9 . . ?
C2T C3T C4T' 106(2) . . ?
C2T' C3T C2T 20.2(14) . . ?
C2T' C3T H3TA 91.7 . . ?
C2T' C3T H3TB 125.9 . . ?
C2T' C3T C4T 109(2) . . ?
C2T' C3T C4T' 94(3) . . ?
H3TA C3T H3TB 108.3 . . ?
C3T' C3T C2T 88(5) . . ?
C3T' C3T C2T' 98(5) . . ?
C3T' C3T H3TA 141.8 . . ?
C3T' C3T H3TB 95.4 . . ?
C3T' C3T C4T 32(4) . . ?
C3T' C3T C4T' 68(4) . . ?
C4T C3T C2T 108.9(18) . . ?
C4T C3T H3TA 109.9 . . ?
C4T C3T H3TB 109.9 . . ?
C4T C3T C4T' 39.0(18) . . ?
C4T' C3T H3TA 75.1 . . ?
C4T' C3T H3TB 139.6 . . ?
C2T C3T' H3TC 96.4 . . ?
C2T C3T' H3TD 113.9 . . ?
C2T' C3T' C2T 19.5(13) . . ?
C2T' C3T' H3TC 113.3 . . ?
C2T' C3T' H3TD 113.3 . . ?
C2T' C3T' C4T' 92(2) . . ?
C3T C3T' C2T 72(4) . . ?
C3T C3T' C2T' 61(4) . . ?
C3T C3T' H3TC 153.8 . . ?
C3T C3T' H3TD 57.7 . . ?
C3T C3T' C4T 132(6) . . ?
C3T C3T' C4T' 93(5) . . ?
H3TC C3T' H3TD 110.7 . . ?
C4T C3T' C2T 132(3) . . ?
C4T C3T' C2T' 126(2) . . ?
C4T C3T' H3TC 73.1 . . ?
C4T C3T' H3TD 113.5 . . ?
C4T C3T' C4T' 44(2) . . ?
C4T' C3T' C2T 108(3) . . ?
C4T' C3T' H3TC 113.3 . . ?
C4T' C3T' H3TD 113.3 . . ?
H4A C4 H4B 105.9 . . ?
C6 C4 H4A 105.1 . . ?
C6 C4 H4B 105.1 . . ?
C10T C4 H4A 105.1 . . ?
C10T C4 H4B 105.1 . . ?
C10T C4 C6 129(3) . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
C3T' C4T C3T 16(2) . . ?
C3T' C4T H4TA 96.7 . . ?
C3T' C4T H4TB 123.5 . . ?
C3T' C4T H4TC 107.1 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
C4T' C4T C3T 76(3) . . ?
C4T' C4T C3T' 89(2) . . ?
C4T' C4T H4TA 174.2 . . ?
C4T' C4T H4TB 66.3 . . ?
C4T' C4T H4TC 69.4 . . ?
C3T C4T' H4TD 103.7 . . ?
C3T C4T' H4TE 128.3 . . ?
C3T C4T' H4TF 94.9 . . ?
C3T' C4T' C3T 19.7(13) . . ?
C3T' C4T' H4TD 109.5 . . ?
C3T' C4T' H4TE 109.5 . . ?
C3T' C4T' H4TF 109.5 . . ?
C4T C4T' C3T 64.9(19) . . ?
C4T C4T' C3T' 46.5(15) . . ?
C4T C4T' H4TD 130.6 . . ?
C4T C4T' H4TE 63.4 . . ?
C4T C4T' H4TF 119.1 . . ?
H4TD C4T' H4TE 109.5 . . ?
H4TD C4T' H4TF 109.5 . . ?
H4TE C4T' H4TF 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1T C5T H5TA 110.3 . . ?
N1T C5T H5TB 110.3 . . ?
H5TA C5T H5TB 108.5 . . ?
C6T C5T N1T 107.3(16) . . ?
C6T C5T H5TA 110.3 . . ?
C6T C5T H5TB 110.3 . . ?
N1T C5T' H5TC 103.4 . . ?
N1T C5T' H5TD 103.4 . . ?
N1T C5T' C6T' 135(2) . . ?
H5TC C5T' H5TD 105.2 . . ?
C6T' C5T' H5TC 103.4 . . ?
C6T' C5T' H5TD 103.4 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5T C6T H6TA 112.2 . . ?
C5T C6T H6TB 112.2 . . ?
C5T C6T C7T 98.0(17) . . ?
H6TA C6T H6TB 109.8 . . ?
C7T C6T H6TA 112.2 . . ?
C7T C6T H6TB 112.2 . . ?
C5T' C6T' H6TC 106.7 . . ?
C5T' C6T' H6TD 106.7 . . ?
C5T' C6T' C7T' 123(2) . . ?
H6TC C6T' H6TD 106.6 . . ?
C7T' C6T' H6TC 106.7 . . ?
C7T' C6T' H6TD 106.7 . . ?
C6T C7T H7TA 109.7 . . ?
C6T C7T H7TB 109.7 . . ?
H7TA C7T H7TB 108.2 . . ?
C8T C7T C6T 110(2) . . ?
C8T C7T H7TA 109.7 . . ?
C8T C7T H7TB 109.7 . . ?
C6T' C7T' H7TC 111.6 . . ?
C6T' C7T' H7TD 111.6 . . ?
C6T' C7T' C8T' 100.8(19) . . ?
H7TC C7T' H7TD 109.4 . . ?
C8T' C7T' H7TC 111.6 . . ?
C8T' C7T' H7TD 111.6 . . ?
C7T C8T H8TA 109.5 . . ?
C7T C8T H8TB 109.5 . . ?
C7T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
C7T' C8T' H8TD 109.5 . . ?
C7T' C8T' H8TE 109.5 . . ?
C7T' C8T' H8TF 109.5 . . ?
H8TD C8T' H8TE 109.5 . . ?
H8TD C8T' H8TF 109.5 . . ?
H8TE C8T' H8TF 109.5 . . ?
N1T C9T H9TA 110.0 . . ?
N1T C9T H9TB 110.0 . . ?
H9TA C9T H9TB 108.3 . . ?
C10T C9T N1T 108.6(15) . . ?
C10T C9T H9TA 110.0 . . ?
C10T C9T H9TB 110.0 . . ?
N1T C9T' H9TC 101.8 . . ?
N1T C9T' H9TD 101.8 . . ?
H9TC C9T' H9TD 104.7 . . ?
C10T C9T' N1T 141(3) . . ?
C10T C9T' H9TC 101.8 . . ?
C10T C9T' H9TD 101.8 . . ?
C4 C10T H10C 103.0 . . ?
C4 C10T H10D 103.0 . . ?
C9T C10T H10A 111.9 . . ?
C9T C10T H10B 111.9 . . ?
C9T C10T C11T 99.4(15) . . ?
C9T' C10T C4 136.5(19) . . ?
C9T' C10T H10C 103.0 . . ?
C9T' C10T H10D 103.0 . . ?
H10A C10T H10B 109.6 . . ?
H10C C10T H10D 105.1 . . ?
C11T C10T H10A 111.9 . . ?
C11T C10T H10B 111.9 . . ?
C10T C11T H11A 111.7 . . ?
C10T C11T H11B 111.7 . . ?
H11A C11T H11B 109.5 . . ?
C12T C11T C10T 100(2) . . ?
C12T C11T H11A 111.7 . . ?
C12T C11T H11B 111.7 . . ?
C11T C12T H12A 109.5 . . ?
C11T C12T H12B 109.5 . . ?
C11T C12T H12C 109.5 . . ?
H12A C12T H12B 109.5 . . ?
H12A C12T H12C 109.5 . . ?
H12B C12T H12C 109.5 . . ?
N1T C13T H13A 109.0 . . ?
N1T C13T H13B 109.0 . . ?
N1T C13T C14T 113.0(16) . . ?
H13A C13T H13B 107.8 . . ?
C14T C13T H13A 109.0 . . ?
C14T C13T H13B 109.0 . . ?
C13T C14T H14A 111.4 . . ?
C13T C14T H14B 111.4 . . ?
C13T C14T C15T 101.6(17) . . ?
H14A C14T H14B 109.3 . . ?
C15T C14T H14A 111.4 . . ?
C15T C14T H14B 111.4 . . ?
C14T C15T H15A 108.9 . . ?
C14T C15T H15B 108.9 . . ?
H15A C15T H15B 107.7 . . ?
C16T C15T C14T 113(2) . . ?
C16T C15T H15A 108.9 . . ?
C16T C15T H15B 108.9 . . ?
C15T C16T H16A 109.5 . . ?
C15T C16T H16B 109.5 . . ?
C15T C16T H16C 109.5 . . ?
H16A C16T H16B 109.5 . . ?
H16A C16T H16C 109.5 . . ?
H16B C16T H16C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 S2S 3.213(12) . ?
Dy1 O1A 2.369(3) . ?
Dy1 O1B 2.363(4) . ?
Dy1 O1C 2.373(3) . ?
Dy1 O1D 2.392(3) . ?
Dy1 O1S 2.338(4) . ?
Dy1 O3A 2.444(3) . ?
Dy1 O3B 2.488(4) . ?
Dy1 O3C 2.434(3) . ?
Dy1 O3D 2.484(4) . ?
S1 O1S 1.494(4) . ?
S1 C1S 1.785(8) . ?
S1 C2S 1.789(8) . ?
S2S O1S 1.575(11) . ?
S2S C1S 1.633(13) . ?
S2S C2S 1.526(12) . ?
F1A C6A 1.309(5) . ?
F1B C6B 1.320(6) . ?
F1C C6C 1.315(5) . ?
F1D C6D 1.307(6) . ?
O1A C1A 1.251(6) . ?
O1B C1B 1.232(7) . ?
O1C C1C 1.254(6) . ?
O1D C1D 1.245(7) . ?
O2A C1A 1.227(6) . ?
O2B C1B 1.217(7) . ?
O2C C1C 1.226(6) . ?
O2D C1D 1.215(7) . ?
O3A C2A 1.229(6) . ?
O3B C2B 1.218(6) . ?
O3C C2C 1.226(5) . ?
O3D C2D 1.227(6) . ?
N1A H1AA 0.8600 . ?
N1A C2A 1.320(6) . ?
N1A C3A 1.403(5) . ?
N1B H1BA 0.8600 . ?
N1B C2B 1.322(7) . ?
N1B C3B 1.402(6) . ?
N1C H1C 0.8600 . ?
N1C C2C 1.330(6) . ?
N1C C3C 1.398(5) . ?
N1D H1D 0.8600 . ?
N1D C2D 1.320(7) . ?
N1D C3D 1.395(5) . ?
C1A C2A 1.539(7) . ?
C1B C2B 1.543(9) . ?
C1C C2C 1.542(7) . ?
C1D C2D 1.544(8) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S H1SD 0.9600 . ?
C1S H1SE 0.9600 . ?
C1S H1SF 0.9600 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C2S H2SD 0.9600 . ?
C2S H2SE 0.9600 . ?
C2S H2SF 0.9600 . ?
C3C C4C 1.3900 . ?
C3C C8C 1.3900 . ?
C4C H4C 0.9300 . ?
C4C C5C 1.3900 . ?
C5C H5CA 0.9300 . ?
C5C C6C 1.3900 . ?
C6C C7C 1.3900 . ?
C7C H7C 0.9300 . ?
C7C C8C 1.3900 . ?
C8C H8C 0.9300 . ?
C3D C8D 1.3900 . ?
C3D C4D 1.3900 . ?
C8D H8D 0.9300 . ?
C8D C7D 1.3900 . ?
C7D H7D 0.9300 . ?
C7D C6D 1.3900 . ?
C6D C5D 1.3900 . ?
C5D H5D 0.9300 . ?
C5D C4D 1.3900 . ?
C4D H4D 0.9300 . ?
C4B H4BA 0.9300 . ?
C4B C5B 1.3900 . ?
C4B C3B 1.3900 . ?
C5B H5BA 0.9300 . ?
C5B C6B 1.3900 . ?
C6B C7B 1.3900 . ?
C7B H7B 0.9300 . ?
C7B C8B 1.3900 . ?
C8B H8B 0.9300 . ?
C8B C3B 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C3A 1.3900 . ?
C8A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5AA 0.9300 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
O1X H1XA 0.8508 . ?
O1X H1XB 0.8504 . ?
O2W H2WA 0.8508 . ?
O2W H2WB 0.8502 . ?
N1T C1T 1.71(3) . ?
N1T C1T' 1.32(2) . ?
N1T C3 1.46(2) . ?
N1T C5T 1.64(2) . ?
N1T C5T' 1.26(2) . ?
N1T C9T 1.60(3) . ?
N1T C9T' 1.44(3) . ?
N1T C13T 1.55(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.538(10) . ?
C1 C3 1.511(10) . ?
C1T H1TA 0.9700 . ?
C1T H1TB 0.9700 . ?
C1T C1T' 0.70(3) . ?
C1T C2T 1.518(10) . ?
C1T C2T' 1.47(4) . ?
C1T' H1TC 0.9700 . ?
C1T' H1TD 0.9700 . ?
C1T' C2T 1.35(3) . ?
C1T' C2T' 1.510(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C5 1.534(10) . ?
C2T H2TA 0.9700 . ?
C2T H2TB 0.9700 . ?
C2T C2T' 0.55(3) . ?
C2T C3T 1.553(10) . ?
C2T C3T' 1.64(4) . ?
C2T' H2TC 0.9700 . ?
C2T' H2TD 0.9700 . ?
C2T' C3T 1.35(4) . ?
C2T' C3T' 1.537(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3T H3TA 0.9700 . ?
C3T H3TB 0.9700 . ?
C3T C3T' 0.56(3) . ?
C3T C4T 1.549(10) . ?
C3T C4T' 1.66(4) . ?
C3T' H3TC 0.9700 . ?
C3T' H3TD 0.9700 . ?
C3T' C4T 1.12(3) . ?
C3T' C4T' 1.537(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C6 1.524(10) . ?
C4 C10T 1.44(3) . ?
C4T H4TA 0.9600 . ?
C4T H4TB 0.9600 . ?
C4T H4TC 0.9600 . ?
C4T C4T' 1.08(4) . ?
C4T' H4TD 0.9600 . ?
C4T' H4TE 0.9600 . ?
C4T' H4TF 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5T H5TA 0.9700 . ?
C5T H5TB 0.9700 . ?
C5T C6T 1.536(10) . ?
C5T' H5TC 0.9700 . ?
C5T' H5TD 0.9700 . ?
C5T' C6T' 1.511(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6T H6TA 0.9700 . ?
C6T H6TB 0.9700 . ?
C6T C7T 1.551(10) . ?
C6T' H6TC 0.9700 . ?
C6T' H6TD 0.9700 . ?
C6T' C7T' 1.525(10) . ?
C7T H7TA 0.9700 . ?
C7T H7TB 0.9700 . ?
C7T C8T 1.530(10) . ?
C7T' H7TC 0.9700 . ?
C7T' H7TD 0.9700 . ?
C7T' C8T' 1.526(10) . ?
C8T H8TA 0.9600 . ?
C8T H8TB 0.9600 . ?
C8T H8TC 0.9600 . ?
C8T' H8TD 0.9600 . ?
C8T' H8TE 0.9600 . ?
C8T' H8TF 0.9600 . ?
C9T H9TA 0.9700 . ?
C9T H9TB 0.9700 . ?
C9T C10T 1.544(10) . ?
C9T' H9TC 0.9700 . ?
C9T' H9TD 0.9700 . ?
C9T' C10T 1.27(3) . ?
C10T H10A 0.9700 . ?
C10T H10B 0.9700 . ?
C10T H10C 0.9700 . ?
C10T H10D 0.9700 . ?
C10T C11T 1.546(10) . ?
C11T H11A 0.9700 . ?
C11T H11B 0.9700 . ?
C11T C12T 1.535(10) . ?
C12T H12A 0.9600 . ?
C12T H12B 0.9600 . ?
C12T H12C 0.9600 . ?
C13T H13A 0.9700 . ?
C13T H13B 0.9700 . ?
C13T C14T 1.550(10) . ?
C14T H14A 0.9700 . ?
C14T H14B 0.9700 . ?
C14T C15T 1.561(10) . ?
C15T H15A 0.9700 . ?
C15T H15B 0.9700 . ?
C15T C16T 1.41(3) . ?
C16T H16A 0.9600 . ?
C16T H16B 0.9600 . ?
C16T H16C 0.9600 . ?
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 O1A C1A O2A 160.1(6) . . . . ?
Dy1 O1A C1A C2A -19.7(6) . . . . ?
Dy1 O1B C1B O2B 164.5(8) . . . . ?
Dy1 O1B C1B C2B -14.2(9) . . . . ?
Dy1 O1C C1C O2C 160.0(5) . . . . ?
Dy1 O1C C1C C2C -18.3(6) . . . . ?
Dy1 O1D C1D O2D 158.8(7) . . . . ?
Dy1 O1D C1D C2D -20.5(7) . . . . ?
Dy1 O3A C2A N1A -171.8(4) . . . . ?
Dy1 O3A C2A C1A 7.6(6) . . . . ?
Dy1 O3B C2B N1B -154.8(5) . . . . ?
Dy1 O3B C2B C1B 24.1(7) . . . . ?
Dy1 O3C C2C N1C -168.2(4) . . . . ?
Dy1 O3C C2C C1C 10.9(6) . . . . ?
Dy1 O3D C2D N1D -158.1(4) . . . . ?
Dy1 O3D C2D C1D 20.9(6) . . . . ?
F1A C6A C7A C8A -178.9(7) . . . . ?
F1B C6B C7B C8B 177.9(6) . . . . ?
F1C C6C C7C C8C 179.6(7) . . . . ?
F1D C6D C5D C4D -178.1(7) . . . . ?
O1A C1A C2A O3A 7.5(7) . . . . ?
O1A C1A C2A N1A -173.1(5) . . . . ?
O1B C1B C2B O3B -8.2(9) . . . . ?
O1B C1B C2B N1B 170.7(6) . . . . ?
O1C C1C C2C O3C 4.4(7) . . . . ?
O1C C1C C2C N1C -176.5(5) . . . . ?
O1D C1D C2D O3D -1.5(8) . . . . ?
O1D C1D C2D N1D 177.6(5) . . . . ?
O2A C1A C2A O3A -172.3(6) . . . . ?
O2A C1A C2A N1A 7.1(8) . . . . ?
O2B C1B C2B O3B 173.0(8) . . . . ?
O2B C1B C2B N1B -8.1(11) . . . . ?
O2C C1C C2C O3C -174.1(5) . . . . ?
O2C C1C C2C N1C 5.0(7) . . . . ?
O2D C1D C2D O3D 179.1(7) . . . . ?
O2D C1D C2D N1D -1.8(9) . . . . ?
N1A C3A C4A C5A -179.4(5) . . . . ?
N1C C3C C4C C5C -178.3(4) . . . . ?
N1C C3C C8C C7C 178.1(5) . . . . ?
N1D C3D C8D C7D 179.0(5) . . . . ?
N1D C3D C4D C5D -179.0(4) . . . . ?
C1S S1 O1S Dy1 70.0(6) . . . . ?
C1S S2S O1S Dy1 119.4(7) . . . . ?
C2A N1A C3A C8A 6.2(8) . . . . ?
C2A N1A C3A C4A -174.5(5) . . . . ?
C2B N1B C3B C4B -171.0(5) . . . . ?
C2B N1B C3B C8B 10.8(8) . . . . ?
C2C N1C C3C C4C 177.2(5) . . . . ?
C2C N1C C3C C8C -1.0(7) . . . . ?
C2D N1D C3D C8D 9.2(7) . . . . ?
C2D N1D C3D C4D -171.8(5) . . . . ?
C2S S1 O1S Dy1 -34.6(7) . . . . ?
C2S S2S O1S Dy1 -103.1(8) . . . . ?
C3C N1C C2C O3C 5.5(9) . . . . ?
C3C N1C C2C C1C -173.6(5) . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C4C C3C C8C C7C 0.0 . . . . ?
C4C C5C C6C F1C -179.6(7) . . . . ?
C4C C5C C6C C7C 0.0 . . . . ?
C5C C6C C7C C8C 0.0 . . . . ?
C6C C7C C8C C3C 0.0 . . . . ?
C8C C3C C4C C5C 0.0 . . . . ?
C3D N1D C2D O3D 5.3(9) . . . . ?
C3D N1D C2D C1D -173.8(5) . . . . ?
C3D C8D C7D C6D 0.0 . . . . ?
C8D C3D C4D C5D 0.0 . . . . ?
C8D C7D C6D F1D 178.1(7) . . . . ?
C8D C7D C6D C5D 0.0 . . . . ?
C7D C6D C5D C4D 0.0 . . . . ?
C6D C5D C4D C3D 0.0 . . . . ?
C4D C3D C8D C7D 0.0 . . . . ?
C4B C5B C6B F1B -177.9(6) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C4B C3B N1B -178.2(5) . . . . ?
C5B C4B C3B C8B 0.0 . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C7B C8B C3B 0.0 . . . . ?
C7B C8B C3B N1B 178.1(5) . . . . ?
C7B C8B C3B C4B 0.0 . . . . ?
C3B N1B C2B O3B 6.4(10) . . . . ?
C3B N1B C2B C1B -172.5(6) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C3A N1A C2A O3A 2.6(9) . . . . ?
C3A N1A C2A C1A -176.8(5) . . . . ?
C3A C8A C7A C6A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A F1A 178.8(7) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C7A C8A C3A N1A 179.3(5) . . . . ?
C7A C8A C3A C4A 0.0 . . . . ?
N1T C1T C1T' C2T 144(4) . . . . ?
N1T C1T C1T' C2T' 131(3) . . . . ?
N1T C1T C2T C1T' -26(4) . . . . ?
N1T C1T C2T C2T' 118(5) . . . . ?
N1T C1T C2T C3T 174.8(17) . . . . ?
N1T C1T C2T C3T' 178.1(17) . . . . ?
N1T C1T C2T' C1T' -35(3) . . . . ?
N1T C1T C2T' C2T -67(5) . . . . ?
N1T C1T C2T' C3T -167.2(19) . . . . ?
N1T C1T C2T' C3T' -155(2) . . . . ?
N1T C1T' C2T C1T 124(6) . . . . ?
N1T C1T' C2T C2T' 89(6) . . . . ?
N1T C1T' C2T C3T 147(3) . . . . ?
N1T C1T' C2T C3T' 157(3) . . . . ?
N1T C1T' C2T' C1T 104(5) . . . . ?
N1T C1T' C2T' C2T -112(6) . . . . ?
N1T C1T' C2T' C3T 161(3) . . . . ?
N1T C1T' C2T' C3T' -176(3) . . . . ?
N1T C5T C6T C7T 173.2(18) . . . . ?
N1T C5T' C6T' C7T' -180(3) . . . . ?
N1T C9T C10T C11T -176(2) . . . . ?
N1T C9T' C10T C4 -160(3) . . . . ?
N1T C13T C14T C15T -170(2) . . . . ?
C1T N1T C1T' C2T -117(6) . . . . ?
C1T N1T C1T' C2T' -87(5) . . . . ?
C1T N1T C5T C6T -60(2) . . . . ?
C1T N1T C9T C10T 179.1(16) . . . . ?
C1T N1T C13T C14T -65(2) . . . . ?
C1T C1T' C2T C2T' -35(7) . . . . ?
C1T C1T' C2T C3T 23(5) . . . . ?
C1T C1T' C2T C3T' 33(6) . . . . ?
C1T C1T' C2T' C2T 143(7) . . . . ?
C1T C1T' C2T' C3T 57(5) . . . . ?
C1T C1T' C2T' C3T' 80(5) . . . . ?
C1T C2T C2T' C1T' -16(3) . . . . ?
C1T C2T C2T' C3T 103(3) . . . . ?
C1T C2T C2T' C3T' 122(2) . . . . ?
C1T C2T C3T C2T' -70(4) . . . . ?
C1T C2T C3T C3T' 171(5) . . . . ?
C1T C2T C3T C4T -164(2) . . . . ?
C1T C2T C3T C4T' -123(3) . . . . ?
C1T C2T C3T' C2T' -62(4) . . . . ?
C1T C2T C3T' C3T -10(5) . . . . ?
C1T C2T C3T' C4T -141(3) . . . . ?
C1T C2T C3T' C4T' -96(3) . . . . ?
C1T C2T' C3T C2T 87(4) . . . . ?
C1T C2T' C3T C3T' 149(5) . . . . ?
C1T C2T' C3T C4T -180(2) . . . . ?
C1T C2T' C3T C4T' -143(3) . . . . ?
C1T C2T' C3T' C2T 85(4) . . . . ?
C1T C2T' C3T' C3T -36(6) . . . . ?
C1T C2T' C3T' C4T -159(3) . . . . ?
C1T C2T' C3T' C4T' -128(3) . . . . ?
C1T' N1T C1T C2T 32(4) . . . . ?
C1T' N1T C1T C2T' 52(4) . . . . ?
C1T' N1T C5T C6T -84(2) . . . . ?
C1T' N1T C9T C10T -173(2) . . . . ?
C1T' N1T C13T C14T -49(3) . . . . ?
C1T' C1T C2T C2T' 144(7) . . . . ?
C1T' C1T C2T C3T -160(5) . . . . ?
C1T' C1T C2T C3T' -156(4) . . . . ?
C1T' C1T C2T' C2T -32(6) . . . . ?
C1T' C1T C2T' C3T -132(4) . . . . ?
C1T' C1T C2T' C3T' -120(4) . . . . ?
C1T' C2T C2T' C1T 16(3) . . . . ?
C1T' C2T C2T' C3T 119(2) . . . . ?
C1T' C2T C2T' C3T' 138(2) . . . . ?
C1T' C2T C3T C2T' -80(5) . . . . ?
C1T' C2T C3T C3T' 160(5) . . . . ?
C1T' C2T C3T C4T -174(2) . . . . ?
C1T' C2T C3T C4T' -133(3) . . . . ?
C1T' C2T C3T' C2T' -78(5) . . . . ?
C1T' C2T C3T' C3T -25(6) . . . . ?
C1T' C2T C3T' C4T -156(3) . . . . ?
C1T' C2T C3T' C4T' -112(4) . . . . ?
C1T' C2T' C3T C2T 64(4) . . . . ?
C1T' C2T' C3T C3T' 126(5) . . . . ?
C1T' C2T' C3T C4T 157(2) . . . . ?
C1T' C2T' C3T C4T' -166(3) . . . . ?
C1T' C2T' C3T' C2T 53(4) . . . . ?
C1T' C2T' C3T' C3T -68(6) . . . . ?
C1T' C2T' C3T' C4T 169(3) . . . . ?
C1T' C2T' C3T' C4T' -160(3) . . . . ?
C2 C1 C3 N1T 174(2) . . . . ?
C2T C1T C1T' N1T -144(4) . . . . ?
C2T C1T C1T' C2T' -12(2) . . . . ?
C2T C1T C2T' C1T' 32(6) . . . . ?
C2T C1T C2T' C3T -100(5) . . . . ?
C2T C1T C2T' C3T' -88(5) . . . . ?
C2T C1T' C2T' C1T -143(7) . . . . ?
C2T C1T' C2T' C3T -87(5) . . . . ?
C2T C1T' C2T' C3T' -64(5) . . . . ?
C2T C2T' C3T C3T' 62(7) . . . . ?
C2T C2T' C3T C4T 93(5) . . . . ?
C2T C2T' C3T C4T' 130(5) . . . . ?
C2T C2T' C3T' C3T -120(7) . . . . ?
C2T C2T' C3T' C4T 117(5) . . . . ?
C2T C2T' C3T' C4T' 148(5) . . . . ?
C2T C3T C3T' C2T' 17.7(17) . . . . ?
C2T C3T C3T' C4T 131(6) . . . . ?
C2T C3T C3T' C4T' 108(3) . . . . ?
C2T C3T C4T C3T' -53(7) . . . . ?
C2T C3T C4T C4T' 92(4) . . . . ?
C2T C3T C4T' C3T' -81(5) . . . . ?
C2T C3T C4T' C4T -100(3) . . . . ?
C2T C3T' C4T C3T 104(8) . . . . ?
C2T C3T' C4T C4T' 71(5) . . . . ?
C2T C3T' C4T' C3T 71(4) . . . . ?
C2T C3T' C4T' C4T -132(4) . . . . ?
C2T' C1T C1T' N1T -131(3) . . . . ?
C2T' C1T C1T' C2T 12(2) . . . . ?
C2T' C1T C2T C1T' -144(7) . . . . ?
C2T' C1T C2T C3T 57(4) . . . . ?
C2T' C1T C2T C3T' 60(4) . . . . ?
C2T' C1T' C2T C1T 35(7) . . . . ?
C2T' C1T' C2T C3T 58(4) . . . . ?
C2T' C1T' C2T C3T' 68(5) . . . . ?
C2T' C2T C3T C3T' -119(7) . . . . ?
C2T' C2T C3T C4T -94(5) . . . . ?
C2T' C2T C3T C4T' -53(5) . . . . ?
C2T' C2T C3T' C3T 53(6) . . . . ?
C2T' C2T C3T' C4T -78(6) . . . . ?
C2T' C2T C3T' C4T' -34(5) . . . . ?
C2T' C3T C3T' C2T -17.7(17) . . . . ?
C2T' C3T C3T' C4T 113(5) . . . . ?
C2T' C3T C3T' C4T' 90(3) . . . . ?
C2T' C3T C4T C3T' -75(7) . . . . ?
C2T' C3T C4T C4T' 71(4) . . . . ?
C2T' C3T C4T' C3T' -97(5) . . . . ?
C2T' C3T C4T' C4T -116(3) . . . . ?
C2T' C3T' C4T C3T 81(7) . . . . ?
C2T' C3T' C4T C4T' 47(5) . . . . ?
C2T' C3T' C4T' C3T 61(4) . . . . ?
C2T' C3T' C4T' C4T -143(4) . . . . ?
C3 N1T C5T' C6T' 112(3) . . . . ?
C3 N1T C9T' C10T 71(4) . . . . ?
C3 C1 C2 C5 177(2) . . . . ?
C3T C2T C2T' C1T -103(3) . . . . ?
C3T C2T C2T' C1T' -119(2) . . . . ?
C3T C2T C2T' C3T' 18.5(16) . . . . ?
C3T C2T C3T' C2T' -53(6) . . . . ?
C3T C2T C3T' C4T -131(7) . . . . ?
C3T C2T C3T' C4T' -87(5) . . . . ?
C3T C2T' C3T' C2T 120(7) . . . . ?
C3T C2T' C3T' C4T -123(7) . . . . ?
C3T C2T' C3T' C4T' -92(5) . . . . ?
C3T C3T' C4T C4T' -33(8) . . . . ?
C3T C3T' C4T' C4T 156(6) . . . . ?
C3T C4T C4T' C3T' -9(2) . . . . ?
C3T' C2T C2T' C1T -122(2) . . . . ?
C3T' C2T C2T' C1T' -138(2) . . . . ?
C3T' C2T C2T' C3T -18.5(16) . . . . ?
C3T' C2T C3T C2T' 119(7) . . . . ?
C3T' C2T C3T C4T 25(4) . . . . ?
C3T' C2T C3T C4T' 66(4) . . . . ?
C3T' C2T' C3T C2T -62(7) . . . . ?
C3T' C2T' C3T C4T 31(4) . . . . ?
C3T' C2T' C3T C4T' 68(4) . . . . ?
C3T' C3T C4T C4T' 146(8) . . . . ?
C3T' C3T C4T' C4T -19(5) . . . . ?
C3T' C4T C4T' C3T 9(2) . . . . ?
C4T C3T C3T' C2T -131(6) . . . . ?
C4T C3T C3T' C2T' -113(5) . . . . ?
C4T C3T C3T' C4T' -23(5) . . . . ?
C4T C3T C4T' C3T' 19(5) . . . . ?
C4T C3T' C4T' C3T -156(6) . . . . ?
C4T' C3T C3T' C2T -108(3) . . . . ?
C4T' C3T C3T' C2T' -90(3) . . . . ?
C4T' C3T C3T' C4T 23(5) . . . . ?
C4T' C3T C4T C3T' -146(8) . . . . ?
C4T' C3T' C4T C3T 33(8) . . . . ?
C5T N1T C1T C1T' -97(4) . . . . ?
C5T N1T C1T C2T -64.5(19) . . . . ?
C5T N1T C1T C2T' -45(2) . . . . ?
C5T N1T C1T' C1T 92(4) . . . . ?
C5T N1T C1T' C2T -25(4) . . . . ?
C5T N1T C1T' C2T' 5(3) . . . . ?
C5T N1T C9T C10T -61(2) . . . . ?
C5T N1T C13T C14T 175.5(18) . . . . ?
C5T C6T C7T C8T -172(2) . . . . ?
C5T' N1T C3 C1 63(3) . . . . ?
C5T' N1T C9T' C10T -65(4) . . . . ?
C5T' C6T' C7T' C8T' -176(3) . . . . ?
C6 C4 C10T C9T' -169(4) . . . . ?
C9T N1T C1T C1T' 22(5) . . . . ?
C9T N1T C1T C2T 54(2) . . . . ?
C9T N1T C1T C2T' 74(2) . . . . ?
C9T N1T C1T' C1T -159(4) . . . . ?
C9T N1T C1T' C2T 84(4) . . . . ?
C9T N1T C1T' C2T' 114(3) . . . . ?
C9T N1T C5T C6T -179.9(17) . . . . ?
C9T N1T C13T C14T 54(2) . . . . ?
C9T C10T C11T C12T -175(3) . . . . ?
C9T' N1T C3 C1 -70(3) . . . . ?
C9T' N1T C5T' C6T' -119(3) . . . . ?
C13T N1T C1T C1T' 142(4) . . . . ?
C13T N1T C1T C2T 174.7(16) . . . . ?
C13T N1T C1T C2T' -165.7(18) . . . . ?
C13T N1T C1T' C1T -44(5) . . . . ?
C13T N1T C1T' C2T -161(3) . . . . ?
C13T N1T C1T' C2T' -131(3) . . . . ?
C13T N1T C5T C6T 57(2) . . . . ?
C13T N1T C9T C10T 62(2) . . . . ?
C13T C14T C15T C16T 180(3) . . . . ?
