#------------------------------------------------------------------------------
#$Date: 2026-05-04 15:09:38 +0200 (Mon, 04 May 2026) $
#$Revision: 305704 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720973.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_7720973
loop_
_publ_author_name
'Wen, Tao-Xiao'
'Liu, Jia-Chuan'
'Chen, Yan-Cong'
'Du, Shan-Nan'
'Wu, Si-Guo'
'Deng, Wei'
'Liu, Jun-Liang'
'Tong, Ming-Liang'
_publ_section_title
;
 Strongly axial monodentate carboxylate for dysprosium single-ion magnets.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6398
_journal_page_last               6406
_journal_paper_doi               10.1039/d6dt00585c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C59 H85 Dy N5 O2 P2 S2, C24 H20 B'
_chemical_formula_sum            'C83 H105 B Dy N5 O2 P2 S2'
_chemical_formula_weight         1504.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2026-02-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-05 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.7300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0610(2)
_cell_length_b                   22.3098(2)
_cell_length_c                   19.3467(2)
_cell_measurement_reflns_used    27793
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.7860
_cell_measurement_theta_min      2.5300
_cell_volume                     7531.54(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -46.00   0.50    0.25    --  -97.00  59.00-147.00   50
  2  ω    -51.00 -23.00   0.50    0.25    --  -97.00  61.00   0.00   56
  3  ω    -46.00 -21.00   0.50    0.25    --  -97.00  45.00  30.00   50
  4  ω    -54.00 -26.00   0.50    0.25    --  -97.00  45.00  60.00   56
  5  ω    -36.00  21.00   0.50    0.05    --   43.01 -19.00 -90.00  114
  6  ω    112.00 168.00   0.50    0.25    --  113.75 125.00  90.00  112
  7  ω     36.00  65.00   0.50    0.05    --   43.01 -59.00  72.00   58
  8  ω    -25.00   9.00   0.50    0.05    --   43.01 -59.00  72.00   68
  9  ω    -37.00   0.00   0.50    0.05    --   43.01 -19.00  90.00   74
 10  ω   -147.00-122.00   0.50    0.25    --  -97.00 -59.00  72.00   50
 11  ω    -76.00 -51.00   0.50    0.05    --  -43.01-179.00-150.00   50
 12  ω    -93.00 -68.00   0.50    0.05    --  -43.01 -59.00  72.00   50
 13  ω     41.00  66.00   0.50    0.25    --  113.75 -61.00 -90.00   50
 14  ω     41.00  66.00   0.50    0.25    --  113.75 -61.00 -60.00   50
 15  ω     41.00 102.00   0.50    0.25    --  113.75 -77.00  30.00  122
 16  ω     41.00  66.00   0.50    0.25    --  113.75 -61.00  90.00   50
 17  ω     41.00  66.00   0.50    0.25    --  113.75 -61.00 150.00   50
 18  ω     42.00  67.00   0.50    0.25    --  113.75 -61.00 120.00   50
 19  ω     41.00  66.00   0.50    0.25    --  113.75 -61.00  60.00   50
 20  ω     41.00  66.00   0.50    0.25    --  113.75 -61.00  30.00   50
 21  ω     41.00  66.00   0.50    0.25    --  113.75 -61.00 -30.00   50
 22  ω     41.00  66.00   0.50    0.25    --  113.75 -61.00-150.00   50
 23  ω     64.00 112.00   0.50    0.25    --  113.75-125.00 -60.00   96
 24  ω     73.00 104.00   0.50    0.25    --  113.75 -95.00   0.00   62
 25  ω     42.00  70.00   0.50    0.25    --  113.75 -95.00 150.00   56
 26  ω     74.00  99.00   0.50    0.25    --  113.75 -95.00 150.00   50
 27  ω     99.00 132.00   0.50    0.25    --  113.75  45.00 120.00   66
 28  ω    120.00 174.00   0.50    0.25    --  113.75  61.00 150.00  108
 29  ω     86.00 170.00   0.50    0.25    --  113.75  77.00 -90.00  168
 30  ω     99.00 125.00   0.50    0.25    --  113.75  61.00-120.00   52
 31  ω    138.00 166.00   0.50    0.25    --  113.75  61.00-120.00   56
 32  ω    139.00 165.00   0.50    0.25    --  113.75  77.00-180.00   52
 33  ω     85.00 115.00   0.50    0.25    --  113.75  77.00-180.00   60
 34  ω     93.00 170.00   0.50    0.25    --  113.75  59.00-147.00  154
 35  ω     93.00 166.00   0.50    0.25    --  113.75  45.00-180.00  146
 36  ω     22.00 116.00   0.50    0.05    --   43.01  59.00-147.00  188
 37  ω    140.00 172.00   0.50    0.25    --  113.75  45.00 120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0714323000
_diffrn_orient_matrix_UB_12      0.0381419000
_diffrn_orient_matrix_UB_13      -0.0124237000
_diffrn_orient_matrix_UB_21      -0.0059634000
_diffrn_orient_matrix_UB_22      -0.0293302000
_diffrn_orient_matrix_UB_23      0.0695938000
_diffrn_orient_matrix_UB_31      0.0515309000
_diffrn_orient_matrix_UB_32      0.0494741000
_diffrn_orient_matrix_UB_33      0.0507364000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.897
_diffrn_reflns_theta_min         2.532
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       plate
_exptl_crystal_F_000             3148
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         15826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0401
_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)+(0.0600P)²+6.1402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14502
_reflns_number_total             15826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00585c2.cif
_cod_data_source_block           '[Dy(DABBT)(Cy3PO)2](BPh4)'
_cod_database_code               7720973
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         CHONSPDy
_chemical_oxdiff_usercomment     CHONSPDy
_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   0.826
_shelx_estimated_absorpt_t_min   0.558
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N1A)
Uanis(N3) = Uanis(N3A)
Uanis(C28) = Uanis(C28A)
Uanis(C27) = Uanis(C27A)
Uanis(N2A) = Uanis(N2)
3. Others
 Sof(S1A)=Sof(S2A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(N4A)=Sof(N5A)=Sof(C24A)=
 Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=
 Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(C33A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C36A)=
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(N5)=Sof(C24)=Sof(C23)=
 Sof(H23)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=Sof(C20)=Sof(H20)=Sof(C19)=
 Sof(H19)=Sof(C25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(C28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=FVAR(1)
 Fixed Sof: H13A(0.5) H13B(0.5) H13C(0.5) H13D(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) C14A(0.5) H14C(0.5) H14D(0.5) C15(0.5) H15A(0.5) H15B(0.5) C15A(0.5)
 H15C(0.5) H15D(0.5) C16(0.5) H16A(0.5) H16B(0.5) C16A(0.5) H16C(0.5) H16D(0.5)
 C17(0.5) H17A(0.5) H17B(0.5) C17A(0.5) H17C(0.5) H17D(0.5) H18(0.5) H18A(0.5)
 C42(0.5) H42A(0.5) H42B(0.5) C42A(0.5) H42C(0.5) H42D(0.5) H43C(0.5) H43D(0.5)
 H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C44A(0.5) H44C(0.5) H44D(0.5)
 H45A(0.5) H45B(0.5) H45C(0.5) H45D(0.5) H47(0.5) H47A(0.5) C48(0.5) H48A(0.5)
 H48B(0.5) C48A(0.5) H48C(0.5) H48D(0.5) H49A(0.5) H49B(0.5) H49C(0.5)
 H49D(0.5) C50(0.5) H50A(0.5) H50B(0.5) C50A(0.5) H50C(0.5) H50D(0.5) C51(0.5)
 H51A(0.5) H51B(0.5) C51A(0.5) H51C(0.5) H51D(0.5) H52C(0.5) H52D(0.5)
 H52A(0.5) H52B(0.5) H53(0.5) H53A(0.5) C60(0.5) H60(0.5) C60A(0.5) H60A(0.5)
 C61(0.5) H61(0.5) C61A(0.5) H61A(0.5) C62(0.5) H62(0.5) C62A(0.5) H62A(0.5)
 C63(0.5) H63(0.5) C63A(0.5) H63A(0.5) C64(0.5) H64(0.5) C64A(0.5) H64A(0.5)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C12(H12), C18(H18), C18(H18A), C47(H47), C47(H47A), C53(H53),
 C53(H53A), C59(H59)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B),
 C13(H13C,H13D), C14(H14A,H14B), C14A(H14C,H14D), C15(H15A,H15B), C15A(H15C,
 H15D), C16(H16A,H16B), C16A(H16C,H16D), C17(H17A,H17B), C17A(H17C,H17D),
 C42(H42A,H42B), C42A(H42C,H42D), C43(H43C,H43D), C43(H43A,H43B), C44(H44A,
 H44B), C44A(H44C,H44D), C45(H45A,H45B), C45(H45C,H45D), C46(H46A,H46B),
 C48(H48A,H48B), C48A(H48C,H48D), C49(H49A,H49B), C49(H49C,H49D), C50(H50A,
 H50B), C50A(H50C,H50D), C51(H51A,H51B), C51A(H51C,H51D), C52(H52C,H52D),
 C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C58(H58A,H58B)
4.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C21(H21), C20(H20), C19(H19), C23A(H23A), C22A(H22A),
 C21A(H21A), C20A(H20A), C19A(H19A), C29(H29), C29A(H29A), C30(H30), C30A(H30A),
  C31(H31), C31A(H31A), C37(H37), C38(H38), C39(H39), C40(H40), C40A(H40A),
 C41A(H41A), C37A(H37A), C38A(H38A), C39A(H39A), C41(H41), C60(H60), C60A(H60A),
  C61(H61), C61A(H61A), C62(H62), C62A(H62A), C63(H63), C63A(H63A), C64(H64),
 C64A(H64A), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72),
 C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79), C80(H80), C81(H81),
  C82(H82)
4.d Fitted hexagon refined as free rotating group:
 C24(C23,C22,C21,C20,C19), C24A(C23A,C22A,C21A,C20A,C19A), C40A(C41A,C36A,C37A,
 C38A,C39A), C71(C66,C67,C68,C69,C70)
4.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C26A(H26D,H26E,H26F), C34(H34A,H34B,H34C), C34A(H34D,
 H34E,H34F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.372
_oxdiff_exptl_absorpt_empirical_full_min 0.750
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.71917(2) 0.79052(2) 0.32024(2) 0.02589(5) Uani 1 1 d . . . . .
S1 S 0.6764(4) 0.8267(3) 0.4314(4) 0.0319(10) Uani 0.573(5) 1 d . . P A 1
S1A S 0.6628(6) 0.8340(5) 0.4235(5) 0.0331(14) Uani 0.427(5) 1 d . . P A 2
S2 S 0.73952(15) 0.67722(12) 0.37455(16) 0.0325(5) Uani 0.573(5) 1 d . . P A 1
S2A S 0.7349(2) 0.68080(16) 0.39778(19) 0.0296(6) Uani 0.427(5) 1 d . . P A 2
P1 P 0.92471(4) 0.82915(3) 0.43018(4) 0.03437(15) Uani 1 1 d . . . . .
P2 P 0.51998(3) 0.75042(3) 0.19131(3) 0.02543(12) Uani 1 1 d . . . . .
O1 O 0.84151(10) 0.81268(8) 0.38523(11) 0.0334(4) Uani 1 1 d . . . . .
O2 O 0.60238(9) 0.76897(8) 0.23704(9) 0.0255(3) Uani 1 1 d . . . . .
N1 N 0.6672(13) 0.9357(10) 0.3449(9) 0.023(2) Uani 0.573(5) 1 d . . P A 1
N1A N 0.6664(19) 0.9303(15) 0.3599(14) 0.023(2) Uani 0.427(5) 1 d . . P A 2
N2A N 0.6873(17) 0.9028(12) 0.3113(12) 0.0193(16) Uani 0.427(5) 1 d . . P A 2
N2 N 0.6876(12) 0.8952(8) 0.2975(8) 0.0193(16) Uani 0.573(5) 1 d . . P A 1
N3 N 0.7290(9) 0.8416(4) 0.2098(10) 0.024(2) Uani 0.573(5) 1 d . . P A 1
N3A N 0.7308(13) 0.8244(7) 0.2096(15) 0.024(2) Uani 0.427(5) 1 d . . P A 2
N4 N 0.7603(5) 0.7235(4) 0.2376(5) 0.0247(16) Uani 0.573(5) 1 d . . P A 1
N4A N 0.7580(7) 0.7126(6) 0.2584(6) 0.025(2) Uani 0.427(5) 1 d . . P A 2
N5 N 0.7766(4) 0.6646(3) 0.2513(4) 0.0308(14) Uani 0.573(5) 1 d . . P A 1
N5A N 0.7792(4) 0.6531(4) 0.2810(5) 0.025(2) Uani 0.427(5) 1 d . . P A 2
C1 C 0.9351(2) 0.86735(16) 0.5724(2) 0.0543(8) Uani 1 1 d . . . . .
H1A H 0.981983 0.843064 0.597587 0.065 Uiso 1 1 calc R U . . .
H1B H 0.890258 0.841385 0.564027 0.065 Uiso 1 1 calc R U . . .
C2 C 0.9354(3) 0.91970(17) 0.6234(2) 0.0568(9) Uani 1 1 d . . . . .
H2A H 0.936014 0.903854 0.671476 0.068 Uiso 1 1 calc R U . . .
H2B H 0.982623 0.943598 0.635363 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8661(2) 0.95992(17) 0.5867(2) 0.0539(8) Uani 1 1 d . . . . .
H3A H 0.818757 0.937057 0.578014 0.065 Uiso 1 1 calc R U . . .
H3B H 0.869007 0.993949 0.620640 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8636(2) 0.98308(16) 0.5130(2) 0.0565(9) Uani 1 1 d . . . . .
H4A H 0.908894 1.008815 0.522447 0.068 Uiso 1 1 calc R U . . .
H4B H 0.817111 1.007855 0.488164 0.068 Uiso 1 1 calc R U . . .
C5 C 0.8631(2) 0.93135(16) 0.4607(2) 0.0542(9) Uani 1 1 d . . . . .
H5A H 0.815226 0.908024 0.447514 0.065 Uiso 1 1 calc R U . . .
H5B H 0.863299 0.948014 0.413338 0.065 Uiso 1 1 calc R U . . .
C6 C 0.93160(16) 0.88951(13) 0.49640(16) 0.0375(6) Uani 1 1 d . . . . .
H6 H 0.979302 0.912888 0.505623 0.045 Uiso 1 1 calc R U . . .
C7 C 0.9468(4) 0.9142(2) 0.3358(3) 0.0889(18) Uani 1 1 d . . . . .
H7A H 0.960254 0.943645 0.377414 0.107 Uiso 1 1 calc R U . . .
H7B H 0.890637 0.915902 0.306263 0.107 Uiso 1 1 calc R U . . .
C8 C 0.9887(5) 0.9309(3) 0.2837(3) 0.113(3) Uani 1 1 d . . . . .
H8A H 0.973074 0.971476 0.262523 0.136 Uiso 1 1 calc R U . . .
H8B H 1.044812 0.930998 0.313565 0.136 Uiso 1 1 calc R U . . .
C9 C 0.9681(5) 0.8849(2) 0.2194(3) 0.108(2) Uani 1 1 d . . . . .
H9A H 0.912435 0.886949 0.187690 0.129 Uiso 1 1 calc R U . . .
H9B H 0.995778 0.894896 0.187218 0.129 Uiso 1 1 calc R U . . .
C10 C 0.9883(4) 0.8240(3) 0.2492(3) 0.0909(17) Uani 1 1 d . . . . .
H10A H 1.044773 0.820796 0.275487 0.109 Uiso 1 1 calc R U . . .
H10B H 0.971293 0.795202 0.206609 0.109 Uiso 1 1 calc R U . . .
C11 C 0.9522(3) 0.8071(2) 0.3037(3) 0.0646(11) Uani 1 1 d . . . . .
H11A H 0.972139 0.767548 0.326336 0.078 Uiso 1 1 calc R U . . .
H11B H 0.896070 0.803293 0.275329 0.078 Uiso 1 1 calc R U . . .
C12 C 0.9687(2) 0.85356(19) 0.3673(2) 0.0601(10) Uani 1 1 d . . . . .
H12 H 1.025341 0.853873 0.397410 0.072 Uiso 1 1 calc R U . . .
C13 C 0.9403(4) 0.7246(2) 0.5139(3) 0.096(2) Uani 1 1 d . . . . .
H13A H 0.890116 0.709584 0.477549 0.116 Uiso 0.5 1 calc R U P B 1
H13B H 0.933572 0.745106 0.556197 0.116 Uiso 0.5 1 calc R U P B 1
H13C H 0.884408 0.729833 0.485214 0.116 Uiso 0.5 1 calc R U P C 2
H13D H 0.952538 0.742112 0.564442 0.116 Uiso 0.5 1 calc R U P C 2
C14 C 0.9536(7) 0.6561(4) 0.5264(6) 0.089(4) Uani 0.5 1 d . . P D 2
H14A H 0.926045 0.639501 0.555933 0.107 Uiso 0.5 1 calc R U P D 2
H14B H 0.937666 0.634283 0.477928 0.107 Uiso 0.5 1 calc R U P D 2
C14A C 1.0030(6) 0.6719(4) 0.5432(7) 0.083(4) Uani 0.5 1 d . . P D 1
H14C H 0.984483 0.639956 0.567204 0.099 Uiso 0.5 1 calc R U P D 1
H14D H 1.010694 0.654102 0.499856 0.099 Uiso 0.5 1 calc R U P D 1
C15 C 1.0392(7) 0.6536(5) 0.5704(6) 0.081(3) Uani 0.5 1 d . . P D 2
H15A H 1.051580 0.671322 0.620845 0.098 Uiso 0.5 1 calc R U P D 2
H15B H 1.055126 0.611052 0.577865 0.098 Uiso 0.5 1 calc R U P D 2
C15A C 1.0813(4) 0.6974(4) 0.6019(5) 0.059(2) Uani 0.5 1 d . . P D 1
H15C H 1.071936 0.720094 0.641326 0.070 Uiso 0.5 1 calc R U P D 1
H15D H 1.115960 0.663615 0.626757 0.070 Uiso 0.5 1 calc R U P D 1
C16 C 1.0823(5) 0.6831(5) 0.5370(6) 0.081(3) Uani 0.5 1 d . . P D 2
H16A H 1.074057 0.663791 0.488243 0.097 Uiso 0.5 1 calc R U P D 2
H16B H 1.137506 0.680220 0.570282 0.097 Uiso 0.5 1 calc R U P D 2
C16A C 1.1170(4) 0.7348(4) 0.5683(4) 0.0559(18) Uani 0.5 1 d . . P D 1
H16C H 1.129242 0.711304 0.531129 0.067 Uiso 0.5 1 calc R U P D 1
H16D H 1.165881 0.749326 0.607456 0.067 Uiso 0.5 1 calc R U P D 1
C17 C 1.0562(5) 0.7562(5) 0.5223(6) 0.064(2) Uani 0.5 1 d . . P D 2
H17A H 1.069240 0.776114 0.571609 0.077 Uiso 0.5 1 calc R U P D 2
H17B H 1.085651 0.776078 0.496724 0.077 Uiso 0.5 1 calc R U P D 2
C17A C 1.0673(4) 0.7894(4) 0.5278(5) 0.0472(18) Uani 0.5 1 d . . P D 1
H17C H 1.087858 0.808336 0.493510 0.057 Uiso 0.5 1 calc R U P D 1
H17D H 1.067159 0.819661 0.565216 0.057 Uiso 0.5 1 calc R U P D 1
C18 C 0.9766(2) 0.7633(2) 0.4776(2) 0.0690(12) Uani 1 1 d . . . . .
H18 H 0.980806 0.738148 0.436681 0.083 Uiso 0.5 1 calc R U P D 1
H18A H 0.971126 0.737955 0.433111 0.083 Uiso 0.5 1 calc R U P D 2
C24 C 0.6436(5) 0.9488(3) 0.4568(4) 0.043(3) Uani 0.573(5) 1 d G . P A 1
C23 C 0.6465(6) 1.0102(3) 0.4460(5) 0.054(3) Uani 0.573(5) 1 d G . P A 1
H23 H 0.653697 1.024996 0.403318 0.065 Uiso 0.573(5) 1 calc R U P A 1
C22 C 0.6387(5) 1.0501(2) 0.4978(5) 0.077(4) Uani 0.573(5) 1 d G . P A 1
H22 H 0.640688 1.092030 0.490442 0.092 Uiso 0.573(5) 1 calc R U P A 1
C21 C 0.6281(4) 1.0285(3) 0.5603(4) 0.108(5) Uani 0.573(5) 1 d G . P A 1
H21 H 0.622867 1.055696 0.595694 0.129 Uiso 0.573(5) 1 calc R U P A 1
C20 C 0.6253(4) 0.9671(3) 0.5711(3) 0.104(4) Uani 0.573(5) 1 d G . P A 1
H20 H 0.618056 0.952328 0.613823 0.124 Uiso 0.573(5) 1 calc R U P A 1
C19 C 0.6330(4) 0.9273(2) 0.5193(3) 0.068(2) Uani 0.573(5) 1 d G . P A 1
H19 H 0.631065 0.885292 0.526700 0.081 Uiso 0.573(5) 1 calc R U P A 1
C24A C 0.6368(5) 0.9437(4) 0.4607(5) 0.039(4) Uani 0.427(5) 1 d G . P A 2
C23A C 0.6531(7) 1.0047(4) 0.4654(7) 0.036(2) Uani 0.427(5) 1 d G . P A 2
H23A H 0.682324 1.020876 0.439946 0.044 Uiso 0.427(5) 1 calc R U P A 2
C22A C 0.6267(6) 1.0420(3) 0.5072(6) 0.058(3) Uani 0.427(5) 1 d G . P A 2
H22A H 0.637806 1.083704 0.510430 0.069 Uiso 0.427(5) 1 calc R U P A 2
C21A C 0.5839(4) 1.0184(3) 0.5445(4) 0.053(2) Uani 0.427(5) 1 d G . P A 2
H21A H 0.565866 1.043896 0.573076 0.063 Uiso 0.427(5) 1 calc R U P A 2
C20A C 0.5676(4) 0.9574(3) 0.5398(3) 0.055(2) Uani 0.427(5) 1 d G . P A 2
H20A H 0.538443 0.941260 0.565237 0.066 Uiso 0.427(5) 1 calc R U P A 2
C19A C 0.5941(4) 0.9201(3) 0.4979(3) 0.0403(18) Uani 0.427(5) 1 d G . P A 2
H19A H 0.582961 0.878431 0.494753 0.048 Uiso 0.427(5) 1 calc R U P A 2
C25 C 0.6603(9) 0.9092(6) 0.4020(9) 0.021(3) Uani 0.573(5) 1 d . . P A 1
C25A C 0.6593(12) 0.9002(11) 0.4148(14) 0.026(5) Uani 0.427(5) 1 d . . P A 2
C26 C 0.6619(13) 0.9923(10) 0.2321(12) 0.062(5) Uani 0.573(5) 1 d . . P A 1
H26A H 0.616791 0.992464 0.184063 0.093 Uiso 0.573(5) 1 calc R U P A 1
H26B H 0.702527 1.016647 0.227274 0.093 Uiso 0.573(5) 1 calc R U P A 1
H26C H 0.648267 1.008995 0.271862 0.093 Uiso 0.573(5) 1 calc R U P A 1
C26A C 0.6756(15) 0.9906(9) 0.2276(12) 0.049(5) Uani 0.427(5) 1 d . . P A 2
H26D H 0.715324 1.008573 0.214115 0.074 Uiso 0.427(5) 1 calc R U P A 2
H26E H 0.679017 1.007377 0.275668 0.074 Uiso 0.427(5) 1 calc R U P A 2
H26F H 0.625015 0.999355 0.188041 0.074 Uiso 0.427(5) 1 calc R U P A 2
C27 C 0.6893(12) 0.9305(8) 0.2517(7) 0.0261(18) Uani 0.573(5) 1 d . . P A 1
C27A C 0.6875(17) 0.9218(12) 0.2355(11) 0.0261(18) Uani 0.427(5) 1 d . . P A 2
C28 C 0.7092(7) 0.8998(3) 0.1932(8) 0.0249(16) Uani 0.573(5) 1 d . . P A 1
C28A C 0.7105(11) 0.8812(6) 0.1894(11) 0.0249(16) Uani 0.427(5) 1 d . . P A 2
C29 C 0.7081(5) 0.9272(3) 0.1283(5) 0.0364(17) Uani 0.573(5) 1 d . . P A 1
H29 H 0.694777 0.968308 0.118789 0.044 Uiso 0.573(5) 1 calc R U P A 1
C29A C 0.7079(7) 0.9026(5) 0.1191(7) 0.039(2) Uani 0.427(5) 1 d . . P A 2
H29A H 0.694234 0.942934 0.103682 0.047 Uiso 0.427(5) 1 calc R U P A 2
C30 C 0.7267(4) 0.8936(4) 0.0773(4) 0.0419(17) Uani 0.573(5) 1 d . . P A 1
H30 H 0.725626 0.911482 0.032350 0.050 Uiso 0.573(5) 1 calc R U P A 1
C30A C 0.7257(6) 0.8630(7) 0.0746(5) 0.039(2) Uani 0.427(5) 1 d . . P A 2
H30A H 0.725422 0.876203 0.027865 0.047 Uiso 0.427(5) 1 calc R U P A 2
C31 C 0.7465(5) 0.8342(4) 0.0929(4) 0.0367(16) Uani 0.573(5) 1 d . . P A 1
H31 H 0.759155 0.810610 0.058640 0.044 Uiso 0.573(5) 1 calc R U P A 1
C31A C 0.7437(6) 0.8050(6) 0.0963(5) 0.040(2) Uani 0.427(5) 1 d . . P A 2
H31A H 0.754458 0.777636 0.064153 0.048 Uiso 0.427(5) 1 calc R U P A 2
C32 C 0.7479(6) 0.8092(4) 0.1593(6) 0.0296(17) Uani 0.573(5) 1 d . . P A 1
C32A C 0.7464(7) 0.7860(6) 0.1663(6) 0.026(2) Uani 0.427(5) 1 d . . P A 2
C33 C 0.7679(4) 0.7452(4) 0.1793(5) 0.0256(16) Uani 0.573(5) 1 d . . P A 1
C33A C 0.7654(6) 0.7240(7) 0.1962(7) 0.030(2) Uani 0.427(5) 1 d . . P A 2
C34 C 0.7982(4) 0.7085(3) 0.1320(4) 0.0428(14) Uani 0.573(5) 1 d . . P A 1
H34A H 0.821551 0.671678 0.158996 0.064 Uiso 0.573(5) 1 calc R U P A 1
H34B H 0.836840 0.731793 0.122084 0.064 Uiso 0.573(5) 1 calc R U P A 1
H34C H 0.756014 0.698307 0.083966 0.064 Uiso 0.573(5) 1 calc R U P A 1
C34A C 0.7913(7) 0.6806(5) 0.1511(5) 0.056(3) Uani 0.427(5) 1 d . . P A 2
H34D H 0.747736 0.670409 0.104045 0.084 Uiso 0.427(5) 1 calc R U P A 2
H34E H 0.811175 0.644090 0.180651 0.084 Uiso 0.427(5) 1 calc R U P A 2
H34F H 0.831695 0.699229 0.139220 0.084 Uiso 0.427(5) 1 calc R U P A 2
C35 C 0.7679(4) 0.6421(3) 0.3096(6) 0.0286(18) Uani 0.573(5) 1 d . . P A 1
C35A C 0.7707(5) 0.6387(4) 0.3434(6) 0.0272(19) Uani 0.427(5) 1 d . . P A 2
C36 C 0.7832(3) 0.5760(2) 0.3184(4) 0.0352(12) Uani 0.573(5) 1 d . . P A 1
C37 C 0.8013(3) 0.5465(3) 0.3866(4) 0.0416(14) Uani 0.573(5) 1 d . . P A 1
H37 H 0.803112 0.568133 0.429598 0.050 Uiso 0.573(5) 1 calc R U P A 1
C38 C 0.8168(4) 0.4851(3) 0.3919(5) 0.0517(16) Uani 0.573(5) 1 d . . P A 1
H38 H 0.830605 0.465294 0.439046 0.062 Uiso 0.573(5) 1 calc R U P A 1
C39 C 0.8123(5) 0.4531(3) 0.3294(5) 0.053(2) Uani 0.573(5) 1 d . . P A 1
H39 H 0.821963 0.411163 0.333314 0.064 Uiso 0.573(5) 1 calc R U P A 1
C40 C 0.7936(4) 0.4820(3) 0.2607(4) 0.0560(17) Uani 0.573(5) 1 d . . P A 1
H40 H 0.790955 0.460002 0.217712 0.067 Uiso 0.573(5) 1 calc R U P A 1
C40A C 0.8178(4) 0.4742(2) 0.3437(4) 0.076(5) Uani 0.427(5) 1 d G . P A 2
H40A H 0.811301 0.442831 0.308394 0.092 Uiso 0.427(5) 1 calc R U P A 2
C41A C 0.7875(3) 0.5306(2) 0.3186(3) 0.052(2) Uani 0.427(5) 1 d G . P A 2
H41A H 0.760308 0.537939 0.266154 0.063 Uiso 0.427(5) 1 calc R U P A 2
C36A C 0.7971(3) 0.57647(17) 0.3703(3) 0.0351(17) Uani 0.427(5) 1 d G . P A 2
C37A C 0.8369(3) 0.5658(2) 0.4471(3) 0.0454(19) Uani 0.427(5) 1 d G . P A 2
H37A H 0.843424 0.597125 0.482436 0.054 Uiso 0.427(5) 1 calc R U P A 2
C38A C 0.8672(3) 0.5093(3) 0.4722(3) 0.068(3) Uani 0.427(5) 1 d G . P A 2
H38A H 0.894418 0.502017 0.524678 0.082 Uiso 0.427(5) 1 calc R U P A 2
C39A C 0.8577(4) 0.46348(18) 0.4205(4) 0.070(3) Uani 0.427(5) 1 d G . P A 2
H39A H 0.878358 0.424869 0.437659 0.084 Uiso 0.427(5) 1 calc R U P A 2
C41 C 0.7789(4) 0.5426(2) 0.2551(4) 0.0469(14) Uani 0.573(5) 1 d . . P A 1
H41 H 0.765779 0.562098 0.207877 0.056 Uiso 0.573(5) 1 calc R U P A 1
C42 C 0.4873(3) 0.8408(3) 0.2671(4) 0.0357(12) Uani 0.5 1 d . . P E 1
H42A H 0.530896 0.859224 0.259561 0.043 Uiso 0.5 1 calc R U P E 1
H42B H 0.509189 0.818456 0.315366 0.043 Uiso 0.5 1 calc R U P E 1
C42A C 0.4864(3) 0.8635(3) 0.2371(4) 0.0293(11) Uani 0.5 1 d . . P E 2
H42C H 0.480392 0.887865 0.192262 0.035 Uiso 0.5 1 calc R U P E 2
H42D H 0.541501 0.862244 0.271048 0.035 Uiso 0.5 1 calc R U P E 2
C43 C 0.4403(2) 0.89148(15) 0.2783(2) 0.0514(8) Uani 1 1 d . . . . .
H43C H 0.430712 0.934082 0.263075 0.062 Uiso 0.5 1 calc R U P E 2
H43D H 0.472488 0.890622 0.333164 0.062 Uiso 0.5 1 calc R U P E 2
H43A H 0.454368 0.894775 0.333285 0.062 Uiso 0.5 1 calc R U P E 1
H43B H 0.458127 0.928749 0.262719 0.062 Uiso 0.5 1 calc R U P E 1
C44 C 0.3624(4) 0.8919(3) 0.2443(4) 0.0437(14) Uani 0.5 1 d . . P E 1
H44A H 0.345635 0.922084 0.203379 0.052 Uiso 0.5 1 calc R U P E 1
H44B H 0.341629 0.903804 0.281709 0.052 Uiso 0.5 1 calc R U P E 1
C44A C 0.3552(4) 0.8590(4) 0.2635(4) 0.0455(15) Uani 0.5 1 d . . P E 2
H44C H 0.361736 0.835642 0.309180 0.055 Uiso 0.5 1 calc R U P E 2
H44D H 0.317906 0.891298 0.258580 0.055 Uiso 0.5 1 calc R U P E 2
C45 C 0.3270(3) 0.82586(18) 0.2088(5) 0.096(2) Uani 1 1 d . . . . .
H45A H 0.313882 0.804515 0.246860 0.115 Uiso 0.5 1 calc R U P E 1
H45B H 0.278362 0.832917 0.164422 0.115 Uiso 0.5 1 calc R U P E 1
H45C H 0.298163 0.851707 0.164881 0.115 Uiso 0.5 1 calc R U P E 2
H45D H 0.288672 0.800731 0.217764 0.115 Uiso 0.5 1 calc R U P E 2
C46 C 0.37442(18) 0.78470(17) 0.1848(2) 0.0487(8) Uani 1 1 d . . . . .
H46A H 0.370086 0.743738 0.202371 0.058 Uiso 1 1 calc R U . . .
H46B H 0.352953 0.783772 0.128923 0.058 Uiso 1 1 calc R U . . .
C47 C 0.4569(2) 0.80066(16) 0.2130(4) 0.0786(17) Uani 1 1 d . . . . .
H47 H 0.450266 0.829209 0.170968 0.094 Uiso 0.5 1 calc R U P E 1
H47A H 0.470574 0.785203 0.265341 0.094 Uiso 0.5 1 calc R U P E 2
C48 C 0.5229(3) 0.8042(2) 0.0594(3) 0.0277(10) Uani 0.5 1 d . . P F 1
H48A H 0.573248 0.819683 0.094748 0.033 Uiso 0.5 1 calc R U P F 1
H48B H 0.484299 0.836153 0.051306 0.033 Uiso 0.5 1 calc R U P F 1
C48A C 0.5556(4) 0.7685(4) 0.0710(3) 0.0473(16) Uani 0.5 1 d . . P F 2
H48C H 0.592988 0.735384 0.080647 0.057 Uiso 0.5 1 calc R U P F 2
H48D H 0.583147 0.802824 0.102810 0.057 Uiso 0.5 1 calc R U P F 2
C49 C 0.5267(2) 0.78796(16) -0.01634(18) 0.0497(8) Uani 1 1 d . . . . .
H49A H 0.565200 0.756056 -0.008695 0.060 Uiso 0.5 1 calc R U P F 1
H49B H 0.541757 0.823522 -0.037783 0.060 Uiso 0.5 1 calc R U P F 1
H49C H 0.503552 0.828466 -0.024298 0.060 Uiso 0.5 1 calc R U P F 2
H49D H 0.569911 0.788177 -0.032339 0.060 Uiso 0.5 1 calc R U P F 2
C50 C 0.4452(7) 0.7656(5) -0.0717(6) 0.056(3) Uani 0.5 1 d . . P F 1
H50A H 0.415479 0.800567 -0.099873 0.067 Uiso 0.5 1 calc R U P F 1
H50B H 0.451670 0.738060 -0.108836 0.067 Uiso 0.5 1 calc R U P F 1
C50A C 0.4663(7) 0.7406(6) -0.0613(5) 0.062(3) Uani 0.5 1 d . . P F 2
H50C H 0.425599 0.763533 -0.101280 0.074 Uiso 0.5 1 calc R U P F 2
H50D H 0.491553 0.716211 -0.087440 0.074 Uiso 0.5 1 calc R U P F 2
C51 C 0.4026(5) 0.7364(4) -0.0383(4) 0.0531(18) Uani 0.5 1 d . . P F 1
H51A H 0.384198 0.698864 -0.067345 0.064 Uiso 0.5 1 calc R U P F 1
H51B H 0.356579 0.761494 -0.048977 0.064 Uiso 0.5 1 calc R U P F 1
C51A C 0.4328(4) 0.7051(3) -0.0389(3) 0.0327(12) Uani 0.5 1 d . . P F 2
H51C H 0.457375 0.665399 -0.035176 0.039 Uiso 0.5 1 calc R U P F 2
H51D H 0.379636 0.701678 -0.077326 0.039 Uiso 0.5 1 calc R U P F 2
C52 C 0.42918(17) 0.71936(13) 0.04094(16) 0.0370(6) Uani 1 1 d . . . . .
H52C H 0.384216 0.745018 0.033024 0.044 Uiso 0.5 1 calc R U P F 2
H52D H 0.423301 0.681527 0.064813 0.044 Uiso 0.5 1 calc R U P F 2
H52A H 0.438395 0.675579 0.045293 0.044 Uiso 0.5 1 calc R U P F 1
H52B H 0.388119 0.728106 0.058496 0.044 Uiso 0.5 1 calc R U P F 1
C53 C 0.5022(3) 0.7512(2) 0.09271(18) 0.0729(15) Uani 1 1 d . . . . .
H53 H 0.541747 0.722045 0.092218 0.087 Uiso 0.5 1 calc R U P F 1
H53A H 0.477133 0.791562 0.083995 0.087 Uiso 0.5 1 calc R U P F 2
C54 C 0.5137(2) 0.66692(14) 0.29535(18) 0.0436(7) Uani 1 1 d . . . . .
H54A H 0.477038 0.693508 0.305056 0.052 Uiso 1 1 calc R U . . .
H54B H 0.566186 0.679324 0.329226 0.052 Uiso 1 1 calc R U . . .
C55 C 0.5003(2) 0.60200(16) 0.3127(2) 0.0543(9) Uani 1 1 d . . . . .
H55A H 0.508688 0.598632 0.366503 0.065 Uiso 1 1 calc R U . . .
H55B H 0.446497 0.590668 0.281643 0.065 Uiso 1 1 calc R U . . .
C56 C 0.5533(2) 0.55961(14) 0.29661(18) 0.0485(8) Uani 1 1 d . . . . .
H56A H 0.541715 0.517892 0.305922 0.058 Uiso 1 1 calc R U . . .
H56B H 0.607012 0.568416 0.331036 0.058 Uiso 1 1 calc R U . . .
C57 C 0.5444(3) 0.56583(14) 0.2156(2) 0.0653(12) Uani 1 1 d . . . . .
H57A H 0.492170 0.552945 0.181389 0.078 Uiso 1 1 calc R U . . .
H57B H 0.581569 0.539201 0.206920 0.078 Uiso 1 1 calc R U . . .
C58 C 0.5574(2) 0.63047(13) 0.19693(17) 0.0421(7) Uani 1 1 d . . . . .
H58A H 0.548342 0.633284 0.142939 0.050 Uiso 1 1 calc R U . . .
H58B H 0.611183 0.642048 0.227384 0.050 Uiso 1 1 calc R U . . .
C59 C 0.50344(14) 0.67376(11) 0.21338(14) 0.0271(5) Uani 1 1 d . . . . .
H59 H 0.449495 0.662664 0.180132 0.032 Uiso 1 1 calc R U . . .
C60 C 0.8997(5) 0.4355(4) 0.6500(5) 0.0493(16) Uani 0.5 1 d . . P G 2
H60 H 0.865538 0.467269 0.647363 0.059 Uiso 0.5 1 calc R U P G 2
C60A C 0.8708(4) 0.4473(3) 0.6128(4) 0.0400(14) Uani 0.5 1 d . . P G 1
H60A H 0.824899 0.470142 0.592281 0.048 Uiso 0.5 1 calc R U P G 1
C61 C 0.9731(7) 0.4539(6) 0.6570(6) 0.066(3) Uani 0.5 1 d . . P G 2
H61 H 0.983298 0.495274 0.654023 0.079 Uiso 0.5 1 calc R U P G 2
C61A C 0.9389(5) 0.4693(4) 0.6141(5) 0.0509(17) Uani 0.5 1 d . . P G 1
H61A H 0.940323 0.508146 0.594573 0.061 Uiso 0.5 1 calc R U P G 1
C62 C 1.0288(7) 0.4132(8) 0.6680(7) 0.069(3) Uani 0.5 1 d . . P G 2
H62 H 1.077300 0.425277 0.669916 0.083 Uiso 0.5 1 calc R U P G 2
C62A C 1.0037(7) 0.4361(6) 0.6429(6) 0.053(3) Uani 0.5 1 d . . P G 1
H62A H 1.050416 0.452067 0.644077 0.063 Uiso 0.5 1 calc R U P G 1
C63 C 1.0142(9) 0.3535(7) 0.6765(10) 0.073(4) Uani 0.5 1 d . . P G 2
H63 H 1.050284 0.322210 0.683778 0.088 Uiso 0.5 1 calc R U P G 2
C63A C 1.0025(8) 0.3791(6) 0.6706(8) 0.049(3) Uani 0.5 1 d . . P G 1
H63A H 1.049741 0.358423 0.694638 0.059 Uiso 0.5 1 calc R U P G 1
C64 C 0.9396(11) 0.3445(13) 0.6730(14) 0.085(8) Uani 0.5 1 d . . P G 2
H64 H 0.932111 0.306546 0.691222 0.102 Uiso 0.5 1 calc R U P G 2
C64A C 0.9327(12) 0.3496(9) 0.6646(10) 0.062(6) Uani 0.5 1 d . . P G 1
H64A H 0.931367 0.307772 0.673332 0.074 Uiso 0.5 1 calc R U P G 1
C65 C 0.8718(3) 0.3829(2) 0.6466(3) 0.0619(11) Uani 1 1 d . . . . .
C71 C 0.71474(11) 0.39489(9) 0.57786(11) 0.0433(7) Uani 1 1 d G . . . .
C66 C 0.72198(14) 0.41313(11) 0.51234(14) 0.0726(14) Uani 1 1 d G . . . .
H66 H 0.767622 0.404599 0.505552 0.087 Uiso 1 1 calc R U . . .
C67 C 0.66242(18) 0.44385(12) 0.45676(12) 0.0870(18) Uani 1 1 d G . . . .
H67 H 0.667371 0.456310 0.411976 0.104 Uiso 1 1 calc R U . . .
C68 C 0.59564(14) 0.45633(10) 0.46669(10) 0.0622(11) Uani 1 1 d G . . . .
H68 H 0.554935 0.477322 0.428698 0.075 Uiso 1 1 calc R U . . .
C69 C 0.58840(10) 0.43809(10) 0.53221(11) 0.0466(7) Uani 1 1 d G . . . .
H69 H 0.542749 0.446624 0.538998 0.056 Uiso 1 1 calc R U . . .
C70 C 0.64795(12) 0.40738(9) 0.58780(9) 0.0400(6) Uani 1 1 d G . . . .
H70 H 0.643000 0.394914 0.632575 0.048 Uiso 1 1 calc R U . . .
C72 C 0.84393(18) 0.40812(14) 0.78358(18) 0.0402(6) Uani 1 1 d . . . . .
H72 H 0.883000 0.425749 0.771567 0.048 Uiso 1 1 calc R U . . .
C73 C 0.84306(19) 0.41987(15) 0.85376(18) 0.0439(7) Uani 1 1 d . . . . .
H73 H 0.881202 0.445055 0.888493 0.053 Uiso 1 1 calc R U . . .
C74 C 0.7869(2) 0.39513(14) 0.87348(17) 0.0430(7) Uani 1 1 d . . . . .
H74 H 0.786049 0.403199 0.921335 0.052 Uiso 1 1 calc R U . . .
C75 C 0.7324(2) 0.35850(14) 0.82205(18) 0.0424(7) Uani 1 1 d . . . . .
H75 H 0.693289 0.341338 0.834388 0.051 Uiso 1 1 calc R U . . .
C76 C 0.73435(18) 0.34660(13) 0.75237(18) 0.0409(6) Uani 1 1 d . . . . .
H76 H 0.696625 0.320564 0.718650 0.049 Uiso 1 1 calc R U . . .
C77 C 0.78905(18) 0.37101(13) 0.72934(17) 0.0378(6) Uani 1 1 d . . . . .
C78 C 0.7961(2) 0.24090(15) 0.6804(2) 0.0526(8) Uani 1 1 d . . . . .
H78 H 0.803957 0.252074 0.730416 0.063 Uiso 1 1 calc R U . . .
C79 C 0.7965(3) 0.17989(16) 0.6636(3) 0.0599(9) Uani 1 1 d . . . . .
H79 H 0.803125 0.150607 0.701390 0.072 Uiso 1 1 calc R U . . .
C80 C 0.7872(2) 0.16236(15) 0.5920(2) 0.0551(9) Uani 1 1 d . . . . .
H80 H 0.787981 0.121088 0.580251 0.066 Uiso 1 1 calc R U . . .
C81 C 0.7767(2) 0.20601(15) 0.5372(2) 0.0517(9) Uani 1 1 d . . . . .
H81 H 0.770663 0.194669 0.487754 0.062 Uiso 1 1 calc R U . . .
C82 C 0.77504(19) 0.26614(15) 0.55501(19) 0.0462(7) Uani 1 1 d . . . . .
H82 H 0.767031 0.295134 0.516605 0.055 Uiso 1 1 calc R U . . .
C83 C 0.78462(18) 0.28608(13) 0.6269(2) 0.0413(7) Uani 1 1 d . . . . .
B1 B 0.7898(2) 0.35878(16) 0.6460(2) 0.0419(8) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 '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'
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
S1A Dy1 S2A 84.9(2) . . ?
S2 Dy1 S1 90.69(16) . . ?
O1 Dy1 S1 93.84(16) . . ?
O1 Dy1 S1A 97.8(2) . . ?
O1 Dy1 S2 91.97(7) . . ?
O1 Dy1 S2A 91.69(9) . . ?
O1 Dy1 N2A 89.3(6) . . ?
O1 Dy1 N2 90.9(5) . . ?
O1 Dy1 N3 87.7(4) . . ?
O1 Dy1 N3A 89.0(6) . . ?
O1 Dy1 N4 88.1(2) . . ?
O1 Dy1 N4A 88.8(3) . . ?
O2 Dy1 S1 96.11(15) . . ?
O2 Dy1 S1A 91.8(2) . . ?
O2 Dy1 S2 91.40(7) . . ?
O2 Dy1 S2A 93.36(8) . . ?
O2 Dy1 O1 169.46(7) . . ?
O2 Dy1 N2A 91.2(6) . . ?
O2 Dy1 N2 88.5(4) . . ?
O2 Dy1 N3 82.9(4) . . ?
O2 Dy1 N3A 81.0(5) . . ?
O2 Dy1 N4 83.6(2) . . ?
O2 Dy1 N4A 84.3(3) . . ?
N2A Dy1 S1A 64.0(6) . . ?
N2A Dy1 S2A 148.6(5) . . ?
N2 Dy1 S1 73.9(4) . . ?
N2 Dy1 S2 164.5(4) . . ?
N2 Dy1 N3 59.9(4) . . ?
N2 Dy1 N4 125.1(4) . . ?
N3 Dy1 S1 133.9(3) . . ?
N3 Dy1 S2 135.4(2) . . ?
N3 Dy1 N4 65.2(3) . . ?
N3A Dy1 S1A 137.7(4) . . ?
N3A Dy1 S2A 136.9(4) . . ?
N3A Dy1 N2A 74.5(6) . . ?
N3A Dy1 N4A 67.5(4) . . ?
N4 Dy1 S1 160.8(3) . . ?
N4 Dy1 S2 70.2(2) . . ?
N4A Dy1 S1A 153.6(3) . . ?
N4A Dy1 S2A 69.4(2) . . ?
N4A Dy1 N2A 142.0(6) . . ?
C25 S1 Dy1 96.5(5) . . ?
C25A S1A Dy1 106.1(11) . . ?
C35 S2 Dy1 100.3(3) . . ?
C35A S2A Dy1 97.5(4) . . ?
O1 P1 C6 110.15(13) . . ?
O1 P1 C12 110.29(15) . . ?
O1 P1 C18 109.12(18) . . ?
C12 P1 C6 109.04(16) . . ?
C18 P1 C6 111.95(18) . . ?
C18 P1 C12 106.2(2) . . ?
O2 P2 C47 108.88(16) . . ?
O2 P2 C53 108.97(14) . . ?
O2 P2 C59 110.84(11) . . ?
C47 P2 C59 109.46(17) . . ?
C53 P2 C47 112.3(3) . . ?
C53 P2 C59 106.37(17) . . ?
P1 O1 Dy1 178.75(13) . . ?
P2 O2 Dy1 170.38(11) . . ?
C25 N1 N2 113.5(19) . . ?
C25A N1A N2A 120(3) . . ?
N1A N2A Dy1 123(2) . . ?
N1A N2A C27A 133(3) . . ?
C27A N2A Dy1 104.1(13) . . ?
N1 N2 Dy1 126.8(13) . . ?
C27 N2 Dy1 134.0(10) . . ?
C27 N2 N1 98.9(16) . . ?
C28 N3 Dy1 122.2(10) . . ?
C28 N3 C32 117.6(14) . . ?
C32 N3 Dy1 119.9(7) . . ?
C28A N3A Dy1 116.5(14) . . ?
C32A N3A Dy1 119.8(13) . . ?
C32A N3A C28A 123(2) . . ?
N5 N4 Dy1 123.7(6) . . ?
C33 N4 Dy1 120.2(7) . . ?
C33 N4 N5 116.1(8) . . ?
N5A N4A Dy1 129.7(7) . . ?
C33A N4A Dy1 119.7(10) . . ?
C33A N4A N5A 110.4(12) . . ?
C35 N5 N4 116.4(8) . . ?
C35A N5A N4A 112.9(8) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C6 C1 H1A 109.4 . . ?
C6 C1 H1B 109.4 . . ?
C6 C1 C2 111.2(3) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 111.9(3) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 109.7(3) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.0(3) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.6(3) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
P1 C6 H6 108.2 . . ?
C1 C6 P1 113.5(2) . . ?
C1 C6 H6 108.2 . . ?
C5 C6 P1 109.1(2) . . ?
C5 C6 C1 109.4(3) . . ?
C5 C6 H6 108.2 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C12 C7 H7A 109.5 . . ?
C12 C7 H7B 109.5 . . ?
C12 C7 C8 110.6(5) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C7 109.5(4) . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.0(5) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C9 C10 C11 112.4(5) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 C12 112.6(4) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
P1 C12 H12 107.1 . . ?
C7 C12 P1 115.0(3) . . ?
C7 C12 C11 110.7(4) . . ?
C7 C12 H12 107.1 . . ?
C11 C12 P1 109.4(2) . . ?
C11 C12 H12 107.1 . . ?
H13A C13 H13B 109.5 . . ?
H13C C13 H13D 106.3 . . ?
C14 C13 H13C 105.9 . . ?
C14 C13 H13D 105.9 . . ?
C14A C13 H13A 111.8 . . ?
C14A C13 H13B 111.8 . . ?
C18 C13 H13A 111.8 . . ?
C18 C13 H13B 111.8 . . ?
C18 C13 H13C 105.9 . . ?
C18 C13 H13D 105.9 . . ?
C18 C13 C14 125.5(8) . . ?
C18 C13 C14A 100.0(6) . . ?
C13 C14 H14A 111.5 . . ?
C13 C14 H14B 111.5 . . ?
H14A C14 H14B 109.3 . . ?
C15 C14 C13 101.3(8) . . ?
C15 C14 H14A 111.5 . . ?
C15 C14 H14B 111.5 . . ?
C13 C14A H14C 109.6 . . ?
C13 C14A H14D 109.6 . . ?
H14C C14A H14D 108.2 . . ?
C15A C14A C13 110.1(6) . . ?
C15A C14A H14C 109.6 . . ?
C15A C14A H14D 109.6 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C14 115.3(10) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14A C15A H15C 109.1 . . ?
C14A C15A H15D 109.1 . . ?
H15C C15A H15D 107.9 . . ?
C16A C15A C14A 112.3(8) . . ?
C16A C15A H15C 109.1 . . ?
C16A C15A H15D 109.1 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C15 C16 C17 110.0(8) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15A C16A H16C 108.9 . . ?
C15A C16A H16D 108.9 . . ?
C15A C16A C17A 113.2(7) . . ?
H16C C16A H16D 107.8 . . ?
C17A C16A H16C 108.9 . . ?
C17A C16A H16D 108.9 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 112.3(8) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16A C17A H17C 110.3 . . ?
C16A C17A H17D 110.3 . . ?
C16A C17A C18 106.9(6) . . ?
H17C C17A H17D 108.6 . . ?
C18 C17A H17C 110.3 . . ?
C18 C17A H17D 110.3 . . ?
P1 C18 H18 104.8 . . ?
P1 C18 H18A 100.1 . . ?
C13 C18 P1 117.4(4) . . ?
C13 C18 C17A 119.9(4) . . ?
C13 C18 H18 104.8 . . ?
C13 C18 H18A 100.1 . . ?
C17 C18 P1 129.3(6) . . ?
C17 C18 C13 103.9(5) . . ?
C17 C18 H18A 100.1 . . ?
C17A C18 P1 103.5(4) . . ?
C17A C18 H18 104.8 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 C25 116.1(8) . . ?
C19 C24 C25 123.6(8) . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C24 C19 H19 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 H19 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A C25A 124.5(11) . . ?
C19A C24A C25A 115.5(11) . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C24A C19A H19A 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
N1 C25 S1 128.9(14) . . ?
N1 C25 C24 116.8(15) . . ?
C24 C25 S1 114.1(11) . . ?
S1A C25A C24A 126.2(19) . . ?
N1A C25A S1A 126(2) . . ?
N1A C25A C24A 107(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C27A C26A H26D 109.5 . . ?
C27A C26A H26E 109.5 . . ?
C27A C26A H26F 109.5 . . ?
N2 C27 C26 134.1(16) . . ?
N2 C27 C28 110.5(15) . . ?
C26 C27 C28 114.0(15) . . ?
N2A C27A C26A 108.3(17) . . ?
C28A C27A N2A 122(2) . . ?
C28A C27A C26A 129(2) . . ?
N3 C28 C27 112.9(14) . . ?
N3 C28 C29 122.6(11) . . ?
C29 C28 C27 124.5(9) . . ?
N3A C28A C27A 122(2) . . ?
N3A C28A C29A 119.5(16) . . ?
C29A C28A C27A 118.2(16) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(7) . . ?
C30 C29 H29 120.4 . . ?
C28A C29A H29A 121.3 . . ?
C30A C29A C28A 117.5(10) . . ?
C30A C29A H29A 121.3 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 H30 120.4 . . ?
C29A C30A H30A 119.4 . . ?
C31A C30A C29A 121.1(9) . . ?
C31A C30A H30A 119.4 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.3(7) . . ?
C32 C31 H31 120.4 . . ?
C30A C31A H31A 120.3 . . ?
C30A C31A C32A 119.4(9) . . ?
C32A C31A H31A 120.3 . . ?
N3 C32 C31 122.1(9) . . ?
N3 C32 C33 115.7(9) . . ?
C31 C32 C33 122.2(10) . . ?
N3A C32A C31A 119.4(15) . . ?
N3A C32A C33A 116.2(15) . . ?
C31A C32A C33A 124.4(10) . . ?
N4 C33 C32 118.7(8) . . ?
N4 C33 C34 122.3(8) . . ?
C32 C33 C34 118.9(9) . . ?
N4A C33A C32A 116.3(12) . . ?
N4A C33A C34A 126.6(14) . . ?
C32A C33A C34A 117.1(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N5 C35 S2 129.4(7) . . ?
N5 C35 C36 112.9(8) . . ?
C36 C35 S2 117.6(7) . . ?
N5A C35A S2A 130.0(8) . . ?
N5A C35A C36A 113.4(8) . . ?
C36A C35A S2A 116.6(7) . . ?
C37 C36 C35 122.4(6) . . ?
C37 C36 C41 118.8(5) . . ?
C41 C36 C35 118.8(6) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9(6) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(6) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(6) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(7) . . ?
C41 C40 H40 120.1 . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C36A C41A C40A 120.0 . . ?
C36A C41A H41A 120.0 . . ?
C41A C36A C35A 120.2(5) . . ?
C41A C36A C37A 120.0 . . ?
C37A C36A C35A 119.6(5) . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.8(6) . . ?
C40 C41 H41 119.6 . . ?
H42A C42 H42B 106.7 . . ?
C43 C42 H42A 106.9 . . ?
C43 C42 H42B 106.9 . . ?
C47 C42 H42A 106.9 . . ?
C47 C42 H42B 106.9 . . ?
C47 C42 C43 121.7(5) . . ?
H42C C42A H42D 108.4 . . ?
C43 C42A H42C 110.0 . . ?
C43 C42A H42D 110.0 . . ?
C47 C42A H42C 110.0 . . ?
C47 C42A H42D 110.0 . . ?
C47 C42A C43 108.5(4) . . ?
C42 C43 H43A 106.8 . . ?
C42 C43 H43B 106.8 . . ?
C42A C43 H43C 108.1 . . ?
C42A C43 H43D 108.1 . . ?
C42A C43 C44A 116.6(4) . . ?
H43C C43 H43D 107.3 . . ?
H43A C43 H43B 106.7 . . ?
C44 C43 C42 122.0(5) . . ?
C44 C43 H43A 106.8 . . ?
C44 C43 H43B 106.8 . . ?
C44A C43 H43C 108.1 . . ?
C44A C43 H43D 108.1 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C43 C44 C45 112.3(5) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C43 C44A H44C 107.9 . . ?
C43 C44A H44D 107.9 . . ?
H44C C44A H44D 107.2 . . ?
C45 C44A C43 117.6(5) . . ?
C45 C44A H44C 107.9 . . ?
C45 C44A H44D 107.9 . . ?
C44 C45 H45A 107.6 . . ?
C44 C45 H45B 107.6 . . ?
C44A C45 H45C 106.8 . . ?
C44A C45 H45D 106.8 . . ?
C44A C45 C46 122.1(5) . . ?
H45A C45 H45B 107.0 . . ?
H45C C45 H45D 106.7 . . ?
C46 C45 C44 118.9(4) . . ?
C46 C45 H45A 107.6 . . ?
C46 C45 H45B 107.6 . . ?
C46 C45 H45C 106.8 . . ?
C46 C45 H45D 106.8 . . ?
C45 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C47 C46 C45 115.1(4) . . ?
C47 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
P2 C47 H47 94.9 . . ?
P2 C47 H47A 95.4 . . ?
C42 C47 P2 118.9(4) . . ?
C42 C47 C46 121.0(4) . . ?
C42 C47 H47 94.9 . . ?
C42A C47 P2 116.5(3) . . ?
C42A C47 H47A 95.4 . . ?
C46 C47 P2 118.0(3) . . ?
C46 C47 C42A 122.9(3) . . ?
C46 C47 H47 94.9 . . ?
C46 C47 H47A 95.4 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C53 C48 H48A 109.5 . . ?
C53 C48 H48B 109.5 . . ?
C53 C48 C49 110.5(4) . . ?
H48C C48A H48D 107.4 . . ?
C49 C48A H48C 108.4 . . ?
C49 C48A H48D 108.4 . . ?
C53 C48A H48C 108.4 . . ?
C53 C48A H48D 108.4 . . ?
C53 C48A C49 115.7(5) . . ?
C48 C49 H49A 110.1 . . ?
C48 C49 H49B 110.1 . . ?
C48 C49 C50 108.1(6) . . ?
C48A C49 H49C 110.6 . . ?
C48A C49 H49D 110.6 . . ?
H49A C49 H49B 108.4 . . ?
H49C C49 H49D 108.8 . . ?
C50 C49 H49A 110.1 . . ?
C50 C49 H49B 110.1 . . ?
C50A C49 C48A 105.6(5) . . ?
C50A C49 H49C 110.6 . . ?
C50A C49 H49D 110.6 . . ?
C49 C50 H50A 108.3 . . ?
C49 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
C51 C50 C49 115.8(7) . . ?
C51 C50 H50A 108.3 . . ?
C51 C50 H50B 108.3 . . ?
C49 C50A H50C 105.0 . . ?
C49 C50A H50D 105.0 . . ?
H50C C50A H50D 105.9 . . ?
C51A C50A C49 129.1(7) . . ?
C51A C50A H50C 105.0 . . ?
C51A C50A H50D 105.0 . . ?
C50 C51 H51A 105.8 . . ?
C50 C51 H51B 105.8 . . ?
C50 C51 C52 126.2(7) . . ?
H51A C51 H51B 106.2 . . ?
C52 C51 H51A 105.8 . . ?
C52 C51 H51B 105.8 . . ?
C50A C51A H51C 108.1 . . ?
C50A C51A H51D 108.1 . . ?
C50A C51A C52 116.7(6) . . ?
H51C C51A H51D 107.3 . . ?
C52 C51A H51C 108.1 . . ?
C52 C51A H51D 108.1 . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
C51 C52 C53 114.1(4) . . ?
C51A C52 H52C 109.6 . . ?
C51A C52 H52D 109.6 . . ?
H52C C52 H52D 108.2 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C51A 110.1(3) . . ?
C53 C52 H52C 109.6 . . ?
C53 C52 H52D 109.6 . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
P2 C53 H53 100.5 . . ?
P2 C53 H53A 93.5 . . ?
C48 C53 P2 120.2(3) . . ?
C48 C53 C52 114.9(3) . . ?
C48 C53 H53 100.5 . . ?
C48A C53 P2 120.3(3) . . ?
C48A C53 C52 123.4(4) . . ?
C48A C53 H53A 93.5 . . ?
C52 C53 P2 115.2(2) . . ?
C52 C53 H53 100.5 . . ?
C52 C53 H53A 93.5 . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C59 C54 H54A 109.4 . . ?
C59 C54 H54B 109.4 . . ?
C59 C54 C55 111.1(3) . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 C54 111.3(3) . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 C57 110.6(3) . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C56 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C56 C57 C58 111.7(3) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C57 C58 C59 111.0(3) . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
P2 C59 H59 108.2 . . ?
C54 C59 P2 112.08(19) . . ?
C54 C59 C58 109.7(2) . . ?
C54 C59 H59 108.2 . . ?
C58 C59 P2 110.43(19) . . ?
C58 C59 H59 108.2 . . ?
C61 C60 H60 114.8 . . ?
C65 C60 H60 114.8 . . ?
C65 C60 C61 130.4(9) . . ?
C61A C60A H60A 121.2 . . ?
C61A C60A C65 117.6(7) . . ?
C65 C60A H60A 121.2 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(11) . . ?
C62 C61 H61 119.8 . . ?
C60A C61A H61A 119.7 . . ?
C62A C61A C60A 120.7(9) . . ?
C62A C61A H61A 119.7 . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 119.0(12) . . ?
C63 C62 H62 120.5 . . ?
C61A C62A H62A 119.7 . . ?
C61A C62A C63A 120.5(11) . . ?
C63A C62A H62A 119.7 . . ?
C62 C63 H63 123.9 . . ?
C62 C63 C64 112.2(16) . . ?
C64 C63 H63 123.9 . . ?
C62A C63A H63A 118.5 . . ?
C62A C63A C64A 123.1(13) . . ?
C64A C63A H63A 118.5 . . ?
C63 C64 H64 114.1 . . ?
C63 C64 C65 132(2) . . ?
C65 C64 H64 114.1 . . ?
C63A C64A H64A 121.5 . . ?
C65 C64A C63A 116.9(15) . . ?
C65 C64A H64A 121.5 . . ?
C60 C65 C64 103.2(12) . . ?
C60 C65 B1 132.4(5) . . ?
C60A C65 B1 116.3(4) . . ?
C64 C65 B1 120.9(11) . . ?
C64A C65 C60A 119.5(8) . . ?
C64A C65 B1 123.7(8) . . ?
C66 C71 C70 120.0 . . ?
C66 C71 B1 118.86(17) . . ?
C70 C71 B1 121.12(17) . . ?
C71 C66 H66 120.0 . . ?
C67 C66 C71 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C73 C72 H72 118.7 . . ?
C73 C72 C77 122.7(3) . . ?
C77 C72 H72 118.7 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.5(3) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 120.7 . . ?
C75 C74 C73 118.5(3) . . ?
C75 C74 H74 120.7 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.4(3) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 H76 118.3 . . ?
C75 C76 C77 123.3(3) . . ?
C77 C76 H76 118.3 . . ?
C72 C77 B1 122.0(3) . . ?
C76 C77 C72 114.6(3) . . ?
C76 C77 B1 123.4(3) . . ?
C79 C78 H78 118.6 . . ?
C83 C78 H78 118.6 . . ?
C83 C78 C79 122.8(3) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 C78 119.9(4) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 120.4 . . ?
C79 C80 C81 119.1(3) . . ?
C81 C80 H80 120.4 . . ?
C80 C81 H81 120.1 . . ?
C82 C81 C80 119.8(3) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 H82 118.4 . . ?
C81 C82 C83 123.2(4) . . ?
C83 C82 H82 118.4 . . ?
C78 C83 C82 115.2(3) . . ?
C78 C83 B1 124.2(3) . . ?
C82 C83 B1 120.3(3) . . ?
C65 B1 C71 110.4(3) . . ?
C65 B1 C83 107.0(3) . . ?
C77 B1 C65 108.8(3) . . ?
C77 B1 C71 110.2(2) . . ?
C77 B1 C83 111.0(3) . . ?
C83 B1 C71 109.4(2) . . ?
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 S1 2.712(7) . ?
Dy1 S1A 2.796(9) . ?
Dy1 S2 2.705(3) . ?
Dy1 S2A 2.823(3) . ?
Dy1 O1 2.2144(18) . ?
Dy1 O2 2.2122(16) . ?
Dy1 N2A 2.57(3) . ?
Dy1 N2 2.409(19) . ?
Dy1 N3 2.494(18) . ?
Dy1 N3A 2.36(3) . ?
Dy1 N4 2.533(9) . ?
Dy1 N4A 2.390(13) . ?
S1 C25 1.914(17) . ?
S1A C25A 1.48(3) . ?
S2 C35 1.741(9) . ?
S2A C35A 1.742(10) . ?
P1 O1 1.5153(18) . ?
P1 C6 1.827(3) . ?
P1 C12 1.815(4) . ?
P1 C18 1.803(4) . ?
P2 O2 1.5174(17) . ?
P2 C47 1.812(4) . ?
P2 C53 1.798(3) . ?
P2 C59 1.821(2) . ?
N1 N2 1.45(2) . ?
N1 C25 1.304(16) . ?
N1A N2A 1.31(3) . ?
N1A C25A 1.31(2) . ?
N2A C27A 1.53(4) . ?
N2 C27 1.19(3) . ?
N3 C28 1.354(9) . ?
N3 C32 1.377(19) . ?
N3A C28A 1.337(14) . ?
N3A C32A 1.31(2) . ?
N4 N5 1.352(12) . ?
N4 C33 1.288(9) . ?
N4A N5A 1.405(15) . ?
N4A C33A 1.291(12) . ?
N5 C35 1.305(9) . ?
N5A C35A 1.321(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(5) . ?
C1 C6 1.527(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.517(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.500(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.532(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.561(7) . ?
C7 C12 1.474(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.536(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.467(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.543(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14 1.553(10) . ?
C13 C14A 1.610(10) . ?
C13 C18 1.450(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.506(14) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.574(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.399(15) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.391(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.694(15) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.549(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.421(9) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18 1.709(9) . ?
C18 H18 1.0000 . ?
C18 H18A 1.0000 . ?
C24 C23 1.3900 . ?
C24 C19 1.3900 . ?
C24 C25 1.510(14) . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C24A C23A 1.3900 . ?
C24A C19A 1.3900 . ?
C24A C25A 1.49(2) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.47(3) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C26A C27A 1.55(3) . ?
C27 C28 1.496(14) . ?
C27A C28A 1.46(2) . ?
C28 C29 1.388(16) . ?
C28A C29A 1.42(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(10) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.369(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(9) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.361(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(12) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.402(16) . ?
C32 C33 1.488(9) . ?
C32A C33A 1.488(13) . ?
C33 C34 1.506(10) . ?
C33A C34A 1.513(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 C36 1.500(9) . ?
C35A C36A 1.497(10) . ?
C36 C37 1.388(8) . ?
C36 C41 1.408(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(8) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A C39A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.511(7) . ?
C42 C47 1.320(7) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43 1.537(6) . ?
C42A C47 1.512(6) . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.361(8) . ?
C43 C44A 1.692(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.650(9) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45 1.224(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C46 1.488(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.486(5) . ?
C47 H47 1.0000 . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.540(6) . ?
C48 C53 1.473(6) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49 1.612(7) . ?
C48A C53 1.307(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.571(12) . ?
C49 C50A 1.546(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.388(14) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.204(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.457(7) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52 1.605(6) . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.524(4) . ?
C53 H53 1.0000 . ?
C53 H53A 1.0000 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.531(4) . ?
C54 C59 1.526(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.506(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.513(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.531(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.534(4) . ?
C59 H59 1.0000 . ?
C60 H60 0.9500 . ?
C60 C61 1.411(13) . ?
C60 C65 1.278(8) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.379(10) . ?
C60A C65 1.574(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.348(18) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.354(15) . ?
C62 H62 0.9500 . ?
C62 C63 1.38(2) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.383(17) . ?
C63 H63 0.9500 . ?
C63 C64 1.41(2) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.45(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.46(2) . ?
C64A H64A 0.9500 . ?
C64A C65 1.30(2) . ?
C65 B1 1.649(5) . ?
C71 C66 1.3900 . ?
C71 C70 1.3900 . ?
C71 B1 1.708(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C72 H72 0.9500 . ?
C72 C73 1.389(4) . ?
C72 C77 1.413(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.387(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.381(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.389(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.399(4) . ?
C77 B1 1.640(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.400(5) . ?
C78 C83 1.398(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.381(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.394(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.389(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.400(5) . ?
C83 B1 1.658(4) . ?
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 S1A C25A N1A 12(3) . . . . ?
Dy1 S1A C25A C24A -176.5(15) . . . . ?
Dy1 S2 C35 N5 -0.1(8) . . . . ?
Dy1 S2 C35 C36 -178.2(4) . . . . ?
Dy1 S2A C35A N5A -6.4(8) . . . . ?
Dy1 S2A C35A C36A 173.0(5) . . . . ?
Dy1 N2A C27A C26A -175.2(17) . . . . ?
Dy1 N2A C27A C28A -6(3) . . . . ?
Dy1 N2 C27 C26 171.5(17) . . . . ?
Dy1 N2 C27 C28 6(3) . . . . ?
Dy1 N3 C28 C27 5.8(17) . . . . ?
Dy1 N3 C28 C29 -174.2(9) . . . . ?
Dy1 N3 C32 C31 173.3(7) . . . . ?
Dy1 N3 C32 C33 -5.1(14) . . . . ?
Dy1 N3A C28A C27A 4(3) . . . . ?
Dy1 N3A C28A C29A -173.0(12) . . . . ?
Dy1 N3A C32A C31A 172.1(10) . . . . ?
Dy1 N3A C32A C33A -8(2) . . . . ?
Dy1 N4 N5 C35 1.9(10) . . . . ?
Dy1 N4 C33 C32 -3.3(10) . . . . ?
Dy1 N4 C33 C34 175.0(5) . . . . ?
Dy1 N4A N5A C35A 5.0(13) . . . . ?
Dy1 N4A C33A C32A -1.8(14) . . . . ?
Dy1 N4A C33A C34A 178.3(8) . . . . ?
S2 C35 C36 C37 -22.5(8) . . . . ?
S2 C35 C36 C41 157.4(5) . . . . ?
S2A C35A C36A C41A 145.4(4) . . . . ?
S2A C35A C36A C37A -39.9(7) . . . . ?
O1 P1 C6 C1 87.8(3) . . . . ?
O1 P1 C6 C5 -34.5(3) . . . . ?
O1 P1 C12 C7 75.1(4) . . . . ?
O1 P1 C12 C11 -50.2(4) . . . . ?
O1 P1 C18 C13 -43.3(4) . . . . ?
O1 P1 C18 C17 175.9(7) . . . . ?
O1 P1 C18 C17A -177.9(4) . . . . ?
O2 P2 C47 C42 -6.1(6) . . . . ?
O2 P2 C47 C42A 28.3(6) . . . . ?
O2 P2 C47 C46 -169.7(4) . . . . ?
O2 P2 C53 C48 -50.2(5) . . . . ?
O2 P2 C53 C48A -2.6(7) . . . . ?
O2 P2 C53 C52 165.6(3) . . . . ?
O2 P2 C59 C54 63.8(2) . . . . ?
O2 P2 C59 C58 -58.8(2) . . . . ?
N1 N2 C27 C26 -14(3) . . . . ?
N1 N2 C27 C28 -179.7(16) . . . . ?
N1A N2A C27A C26A 14(4) . . . . ?
N1A N2A C27A C28A -177(3) . . . . ?
N2A N1A C25A S1A -9(4) . . . . ?
N2A N1A C25A C24A 179(3) . . . . ?
N2A C27A C28A N3A 2(4) . . . . ?
N2A C27A C28A C29A 179(2) . . . . ?
N2 N1 C25 S1 2(3) . . . . ?
N2 N1 C25 C24 176.6(15) . . . . ?
N2 C27 C28 N3 -7(2) . . . . ?
N2 C27 C28 C29 173.0(15) . . . . ?
N3 C28 C29 C30 1.1(17) . . . . ?
N3 C32 C33 N4 5.5(13) . . . . ?
N3 C32 C33 C34 -172.9(9) . . . . ?
N3A C28A C29A C30A 1(2) . . . . ?
N3A C32A C33A N4A 6.1(18) . . . . ?
N3A C32A C33A C34A -174.0(14) . . . . ?
N4 N5 C35 S2 -1.2(11) . . . . ?
N4 N5 C35 C36 177.1(6) . . . . ?
N4A N5A C35A S2A 2.5(12) . . . . ?
N4A N5A C35A C36A -176.9(7) . . . . ?
N5 N4 C33 C32 177.5(7) . . . . ?
N5 N4 C33 C34 -4.1(11) . . . . ?
N5 C35 C36 C37 159.0(6) . . . . ?
N5 C35 C36 C41 -21.0(8) . . . . ?
N5A N4A C33A C32A -178.8(8) . . . . ?
N5A N4A C33A C34A 1.3(17) . . . . ?
N5A C35A C36A C41A -35.1(8) . . . . ?
N5A C35A C36A C37A 139.5(6) . . . . ?
C1 C2 C3 C4 -57.6(4) . . . . ?
C2 C1 C6 P1 -176.2(3) . . . . ?
C2 C1 C6 C5 -54.2(4) . . . . ?
C2 C3 C4 C5 56.6(4) . . . . ?
C3 C4 C5 C6 -56.8(5) . . . . ?
C4 C5 C6 P1 179.2(3) . . . . ?
C4 C5 C6 C1 54.5(4) . . . . ?
C6 P1 C12 C7 -46.0(4) . . . . ?
C6 P1 C12 C11 -171.3(3) . . . . ?
C6 P1 C18 C13 78.9(4) . . . . ?
C6 P1 C18 C17 -61.9(7) . . . . ?
C6 P1 C18 C17A -55.7(4) . . . . ?
C6 C1 C2 C3 57.1(5) . . . . ?
C7 C8 C9 C10 -57.6(9) . . . . ?
C8 C7 C12 P1 179.1(4) . . . . ?
C8 C7 C12 C11 -56.2(6) . . . . ?
C8 C9 C10 C11 55.1(8) . . . . ?
C9 C10 C11 C12 -52.6(7) . . . . ?
C10 C11 C12 P1 -179.1(4) . . . . ?
C10 C11 C12 C7 53.1(6) . . . . ?
C12 P1 C6 C1 -151.1(3) . . . . ?
C12 P1 C6 C5 86.7(3) . . . . ?
C12 P1 C18 C13 -162.2(4) . . . . ?
C12 P1 C18 C17 57.0(7) . . . . ?
C12 P1 C18 C17A 63.2(4) . . . . ?
C12 C7 C8 C9 58.8(8) . . . . ?
C13 C14 C15 C16 -53.3(13) . . . . ?
C13 C14A C15A C16A -69.8(11) . . . . ?
C14 C13 C18 P1 151.8(6) . . . . ?
C14 C13 C18 C17 -58.5(9) . . . . ?
C14 C15 C16 C17 57.7(13) . . . . ?
C14A C13 C18 P1 176.9(5) . . . . ?
C14A C13 C18 C17A -56.1(7) . . . . ?
C14A C15A C16A C17A 59.0(10) . . . . ?
C15 C16 C17 C18 -56.5(11) . . . . ?
C15A C16A C17A C18 -44.6(9) . . . . ?
C16 C17 C18 P1 -165.5(5) . . . . ?
C16 C17 C18 C13 49.9(8) . . . . ?
C16A C17A C18 P1 -177.8(5) . . . . ?
C16A C17A C18 C13 49.0(8) . . . . ?
C18 P1 C6 C1 -33.9(3) . . . . ?
C18 P1 C6 C5 -156.1(3) . . . . ?
C18 P1 C12 C7 -166.8(4) . . . . ?
C18 P1 C12 C11 67.9(4) . . . . ?
C18 C13 C14 C15 56.7(11) . . . . ?
C18 C13 C14A C15A 62.7(9) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C24 C19 C20 0.0 . . . . ?
C23 C24 C25 S1 167.8(6) . . . . ?
C23 C24 C25 N1 -7.6(19) . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C24 0.0 . . . . ?
C19 C24 C23 C22 0.0 . . . . ?
C19 C24 C25 S1 -6.2(14) . . . . ?
C19 C24 C25 N1 178.5(14) . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C23A C24A C19A C20A 0.0 . . . . ?
C23A C24A C25A S1A 162.1(12) . . . . ?
C23A C24A C25A N1A -25(2) . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C21A C20A C19A C24A 0.0 . . . . ?
C19A C24A C23A C22A 0.0 . . . . ?
C19A C24A C25A S1A -21(2) . . . . ?
C19A C24A C25A N1A 151.9(18) . . . . ?
C25 N1 N2 Dy1 -6(3) . . . . ?
C25 N1 N2 C27 180(2) . . . . ?
C25 C24 C23 C22 -174.2(9) . . . . ?
C25 C24 C19 C20 173.7(10) . . . . ?
C25A N1A N2A Dy1 -2(4) . . . . ?
C25A N1A N2A C27A 168(3) . . . . ?
C25A C24A C23A C22A 177.2(13) . . . . ?
C25A C24A C19A C20A -177.4(12) . . . . ?
C26 C27 C28 N3 -175.5(15) . . . . ?
C26 C27 C28 C29 5(2) . . . . ?
C26A C27A C28A N3A 169(2) . . . . ?
C26A C27A C28A C29A -14(3) . . . . ?
C27 C28 C29 C30 -179.0(12) . . . . ?
C27A C28A C29A C30A -176.6(17) . . . . ?
C28 N3 C32 C31 -0.6(18) . . . . ?
C28 N3 C32 C33 -179.0(10) . . . . ?
C28 C29 C30 C31 -0.7(13) . . . . ?
C28A N3A C32A C31A 2(3) . . . . ?
C28A N3A C32A C33A -178.0(16) . . . . ?
C28A C29A C30A C31A 1.3(18) . . . . ?
C29 C30 C31 C32 -0.3(12) . . . . ?
C29A C30A C31A C32A -1.9(16) . . . . ?
C30 C31 C32 N3 1.0(15) . . . . ?
C30 C31 C32 C33 179.2(7) . . . . ?
C30A C31A C32A N3A 0.5(19) . . . . ?
C30A C31A C32A C33A -179.9(10) . . . . ?
C31 C32 C33 N4 -172.9(8) . . . . ?
C31 C32 C33 C34 8.7(11) . . . . ?
C31A C32A C33A N4A -173.5(12) . . . . ?
C31A C32A C33A C34A 6.4(16) . . . . ?
C32 N3 C28 C27 179.6(13) . . . . ?
C32 N3 C28 C29 -0.4(19) . . . . ?
C32A N3A C28A C27A 175(2) . . . . ?
C32A N3A C28A C29A -2(3) . . . . ?
C33 N4 N5 C35 -179.0(7) . . . . ?
C33A N4A N5A C35A -178.3(9) . . . . ?
C35 C36 C37 C38 -178.4(6) . . . . ?
C35 C36 C41 C40 179.1(6) . . . . ?
C35A C36A C37A C38A -174.6(6) . . . . ?
C36 C37 C38 C39 -1.8(10) . . . . ?
C37 C36 C41 C40 -1.0(9) . . . . ?
C37 C38 C39 C40 1.2(12) . . . . ?
C38 C39 C40 C41 -0.6(12) . . . . ?
C39 C40 C41 C36 0.5(11) . . . . ?
C40A C41A C36A C35A 174.6(6) . . . . ?
C40A C41A C36A C37A 0.0 . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C41A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C39A C40A C41A C36A 0.0 . . . . ?
C41 C36 C37 C38 1.6(8) . . . . ?
C42 C43 C44 C45 13.7(9) . . . . ?
C42A C43 C44A C45 -17.3(9) . . . . ?
C43 C42 C47 P2 168.0(5) . . . . ?
C43 C42 C47 C46 -28.9(10) . . . . ?
C43 C42A C47 P2 -160.7(4) . . . . ?
C43 C42A C47 C46 38.2(8) . . . . ?
C43 C44 C45 C46 -27.5(9) . . . . ?
C43 C44A C45 C46 38.2(10) . . . . ?
C44 C45 C46 C47 14.9(8) . . . . ?
C44A C45 C46 C47 -20.2(9) . . . . ?
C45 C46 C47 P2 176.3(4) . . . . ?
C45 C46 C47 C42 13.1(8) . . . . ?
C45 C46 C47 C42A -22.9(8) . . . . ?
C47 P2 C53 C48 70.6(5) . . . . ?
C47 P2 C53 C48A 118.1(6) . . . . ?
C47 P2 C53 C52 -73.7(4) . . . . ?
C47 P2 C59 C54 -56.3(3) . . . . ?
C47 P2 C59 C58 -178.9(3) . . . . ?
C47 C42 C43 C44 13.7(10) . . . . ?
C47 C42A C43 C44A -18.8(7) . . . . ?
C48 C49 C50 C51 -31.5(11) . . . . ?
C48A C49 C50A C51A 16.3(15) . . . . ?
C49 C48 C53 P2 162.0(4) . . . . ?
C49 C48 C53 C52 -53.7(6) . . . . ?
C49 C48A C53 P2 -160.9(4) . . . . ?
C49 C48A C53 C52 31.9(10) . . . . ?
C49 C50 C51 C52 -6.8(16) . . . . ?
C49 C50A C51A C52 20.3(17) . . . . ?
C50 C51 C52 C53 16.7(13) . . . . ?
C50A C51A C52 C53 -33.2(10) . . . . ?
C51 C52 C53 P2 161.1(5) . . . . ?
C51 C52 C53 C48 15.0(8) . . . . ?
C51A C52 C53 P2 -162.2(4) . . . . ?
C51A C52 C53 C48A 5.6(8) . . . . ?
C53 P2 C47 C42 -126.9(6) . . . . ?
C53 P2 C47 C42A -92.5(5) . . . . ?
C53 P2 C47 C46 69.5(5) . . . . ?
C53 P2 C59 C54 -177.8(2) . . . . ?
C53 P2 C59 C58 59.6(3) . . . . ?
C53 C48 C49 C50 61.0(6) . . . . ?
C53 C48A C49 C50A -42.8(9) . . . . ?
C54 C55 C56 C57 -56.4(4) . . . . ?
C55 C54 C59 P2 -179.4(2) . . . . ?
C55 C54 C59 C58 -56.4(3) . . . . ?
C55 C56 C57 C58 56.0(5) . . . . ?
C56 C57 C58 C59 -56.1(5) . . . . ?
C57 C58 C59 P2 179.7(2) . . . . ?
C57 C58 C59 C54 55.7(3) . . . . ?
C59 P2 C47 C42 115.2(5) . . . . ?
C59 P2 C47 C42A 149.6(5) . . . . ?
C59 P2 C47 C46 -48.4(5) . . . . ?
C59 P2 C53 C48 -169.7(4) . . . . ?
C59 P2 C53 C48A -122.1(6) . . . . ?
C59 P2 C53 C52 46.1(4) . . . . ?
C59 C54 C55 C56 57.5(4) . . . . ?
C60 C61 C62 C63 -3.6(18) . . . . ?
C60 C65 B1 C71 52.1(8) . . . . ?
C60 C65 B1 C77 -68.9(8) . . . . ?
C60 C65 B1 C83 171.1(7) . . . . ?
C60A C61A C62A C63A 0.9(17) . . . . ?
C60A C65 B1 C71 23.5(4) . . . . ?
C60A C65 B1 C77 -97.5(4) . . . . ?
C60A C65 B1 C83 142.5(4) . . . . ?
C61 C60 C65 C64 15.5(15) . . . . ?
C61 C60 C65 B1 173.6(8) . . . . ?
C61 C62 C63 C64 -1(2) . . . . ?
C61A C60A C65 C64A -9.5(12) . . . . ?
C61A C60A C65 B1 178.5(5) . . . . ?
C61A C62A C63A C64A 6(2) . . . . ?
C62 C63 C64 C65 15(3) . . . . ?
C62A C63A C64A C65 -14(2) . . . . ?
C63 C64 C65 C60 -21(3) . . . . ?
C63 C64 C65 B1 177.3(19) . . . . ?
C63A C64A C65 C60A 15.5(19) . . . . ?
C63A C64A C65 B1 -173.2(10) . . . . ?
C64 C65 B1 C71 -152.9(11) . . . . ?
C64 C65 B1 C77 86.1(12) . . . . ?
C64 C65 B1 C83 -33.9(12) . . . . ?
C64A C65 B1 C71 -148.1(10) . . . . ?
C64A C65 B1 C77 91.0(10) . . . . ?
C64A C65 B1 C83 -29.1(11) . . . . ?
C65 C60 C61 C62 -5.9(17) . . . . ?
C65 C60A C61A C62A 0.6(12) . . . . ?
C71 C66 C67 C68 0.0 . . . . ?
C66 C71 C70 C69 0.0 . . . . ?
C66 C71 B1 C65 31.6(3) . . . . ?
C66 C71 B1 C77 151.76(19) . . . . ?
C66 C71 B1 C83 -85.9(3) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C70 C71 C66 C67 0.0 . . . . ?
C70 C71 B1 C65 -146.9(2) . . . . ?
C70 C71 B1 C77 -26.7(3) . . . . ?
C70 C71 B1 C83 95.6(2) . . . . ?
C72 C73 C74 C75 0.3(5) . . . . ?
C72 C77 B1 C65 12.5(4) . . . . ?
C72 C77 B1 C71 -108.6(3) . . . . ?
C72 C77 B1 C83 130.0(3) . . . . ?
C73 C72 C77 C76 -0.6(5) . . . . ?
C73 C72 C77 B1 178.6(3) . . . . ?
C73 C74 C75 C76 0.4(5) . . . . ?
C74 C75 C76 C77 -1.3(5) . . . . ?
C75 C76 C77 C72 1.3(5) . . . . ?
C75 C76 C77 B1 -177.9(3) . . . . ?
C76 C77 B1 C65 -168.3(3) . . . . ?
C76 C77 B1 C71 70.6(4) . . . . ?
C76 C77 B1 C83 -50.8(4) . . . . ?
C77 C72 C73 C74 -0.1(5) . . . . ?
C78 C79 C80 C81 -0.7(6) . . . . ?
C78 C83 B1 C65 104.7(4) . . . . ?
C78 C83 B1 C71 -135.7(3) . . . . ?
C78 C83 B1 C77 -13.8(5) . . . . ?
C79 C78 C83 C82 -1.3(5) . . . . ?
C79 C78 C83 B1 -175.5(3) . . . . ?
C79 C80 C81 C82 -0.5(6) . . . . ?
C80 C81 C82 C83 0.9(5) . . . . ?
C81 C82 C83 C78 0.0(5) . . . . ?
C81 C82 C83 B1 174.4(3) . . . . ?
C82 C83 B1 C65 -69.2(4) . . . . ?
C82 C83 B1 C71 50.4(4) . . . . ?
C82 C83 B1 C77 172.2(3) . . . . ?
C83 C78 C79 C80 1.7(6) . . . . ?
B1 C71 C66 C67 -178.5(2) . . . . ?
B1 C71 C70 C69 178.5(2) . . . . ?
