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#$Date: 2021-07-05 20:28:20 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267142 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707392.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_7707392
loop_
_publ_author_name
'Long, Jérôme'
'Tolpygin, Aleksei O.'
'Lyubov, Dmitry M.'
'Rad'kova, Natalia Yu'
'Cherkasov, Anton V.'
'Nelyubina, Yulia V.'
'Guari, Yannick'
'Larionova, Joulia'
'Trifonov, Alexander A.'
_publ_section_title
;
 High magnetization reversal barriers in luminescent dysprosium octahedral
 and pentagonal bipyramidal single-molecule magnets based on fluorinated
 alkoxide ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8487
_journal_page_last               8496
_journal_paper_doi               10.1039/d1dt01319j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H48 Dy F10 O7, C24 H20 B, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H84 B Dy F10 O9'
_chemical_formula_weight         1408.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-19 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.056(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8988(3)
_cell_length_b                   17.6320(3)
_cell_length_c                   38.9502(6)
_cell_measurement_reflns_used    11015
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.2350
_cell_measurement_theta_min      3.3900
_cell_volume                     12928.6(4)
_computing_cell_refinement       'CrysAlis Pro 1.171.41.95a'
_computing_data_collection       'CrysAlis Pro 1.171.41.95a'
_computing_data_reduction        'CrysAlis Pro 1.171.41.95a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku OD Xcalibur (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            27770
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.164
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis Pro 1.171.41.95a. Analytical numeric absorption correction
using a multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       prism
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         12690
_refine_ls_number_restraints     1676
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0472P)²+57.3085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10557
_reflns_number_total             12690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01319j2.cif
_cod_data_source_block           dyocmephf
_cod_depositor_comments
'Adding full bibliography for 7707391--7707393.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7707392
_shelx_shelxl_version_number     2018/3
_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_min   0.554
_shelx_estimated_absorpt_t_max   0.781
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.24118(2) 0.48636(2) 0.37261(2) 0.02368(7) Uani 1 1 d . . . . .
O1 O 0.24122(16) 0.50319(18) 0.42608(7) 0.0341(7) Uani 1 1 d D . . . .
C1 C 0.2257(4) 0.4884(6) 0.46081(17) 0.037(2) Uani 0.402(3) 1 d D . P A 1
H1A H 0.197165 0.440773 0.461577 0.045 Uiso 0.402(3) 1 calc R U P A 1
C2 C 0.2954(3) 0.4809(4) 0.48558(13) 0.0396(15) Uani 0.402(3) 1 d DG U P A 1
C3 C 0.3131(4) 0.4135(3) 0.50278(14) 0.0530(17) Uani 0.402(3) 1 d DG U P A 1
F1 F 0.2682(4) 0.3554(4) 0.49930(18) 0.0640(13) Uani 0.402(3) 1 d D U P A 1
C4 C 0.3769(4) 0.4076(3) 0.52327(14) 0.0594(16) Uani 0.402(3) 1 d DG U P A 1
F2 F 0.3975(6) 0.3459(5) 0.5404(2) 0.0825(17) Uani 0.402(3) 1 d D U P A 1
C5 C 0.4230(3) 0.4691(5) 0.52656(15) 0.0581(14) Uani 0.402(3) 1 d DG U P A 1
F3 F 0.4843(4) 0.4635(6) 0.5462(2) 0.0723(17) Uani 0.402(3) 1 d D U P A 1
C6 C 0.4054(3) 0.5365(4) 0.50936(17) 0.0558(16) Uani 0.402(3) 1 d DG U P A 1
F4 F 0.4527(4) 0.5922(5) 0.5140(3) 0.079(2) Uani 0.402(3) 1 d D U P A 1
C7 C 0.3416(4) 0.5424(3) 0.48886(14) 0.0426(15) Uani 0.402(3) 1 d DG U P A 1
F5 F 0.3297(4) 0.6084(4) 0.47366(17) 0.0553(11) Uani 0.402(3) 1 d D U P A 1
C8 C 0.184(2) 0.5546(17) 0.4733(16) 0.043(2) Uani 0.402(3) 1 d D U P A 1
H8A H 0.136886 0.556645 0.460185 0.065 Uiso 0.402(3) 1 calc R U P A 1
H8B H 0.209182 0.602012 0.470016 0.065 Uiso 0.402(3) 1 calc R U P A 1
H8C H 0.177264 0.548027 0.497856 0.065 Uiso 0.402(3) 1 calc R U P A 1
C1' C 0.2471(3) 0.5476(4) 0.45677(15) 0.0310(16) Uani 0.598(3) 1 d D U P A 2
H1B H 0.261416 0.600181 0.450641 0.037 Uiso 0.598(3) 1 calc R U P A 2
C2' C 0.3070(2) 0.5135(3) 0.48238(8) 0.0396(15) Uani 0.598(3) 1 d DG U P A 2
C3' C 0.3025(2) 0.4398(3) 0.49464(10) 0.0530(17) Uani 0.598(3) 1 d DG U P A 2
F1' F 0.2458(3) 0.3978(3) 0.48543(12) 0.0640(13) Uani 0.598(3) 1 d D U P A 2
C4' C 0.3575(3) 0.4100(2) 0.51663(11) 0.0594(16) Uani 0.598(3) 1 d DG U P A 2
F2' F 0.3545(4) 0.3398(3) 0.52874(15) 0.0825(17) Uani 0.598(3) 1 d D U P A 2
C5' C 0.4170(2) 0.4539(3) 0.52635(10) 0.0581(14) Uani 0.598(3) 1 d DG U P A 2
F3' F 0.4706(3) 0.4264(4) 0.54726(14) 0.0723(17) Uani 0.598(3) 1 d D U P A 2
C6' C 0.4215(2) 0.5277(3) 0.51409(11) 0.0558(16) Uani 0.598(3) 1 d DG U P A 2
F4' F 0.4780(3) 0.5705(4) 0.52330(16) 0.079(2) Uani 0.598(3) 1 d D U P A 2
C7' C 0.3665(3) 0.5575(2) 0.49210(10) 0.0426(15) Uani 0.598(3) 1 d DG U P A 2
F5' F 0.3744(3) 0.6277(3) 0.48137(12) 0.0553(11) Uani 0.598(3) 1 d D U P A 2
C8' C 0.1761(13) 0.5523(12) 0.4721(11) 0.043(2) Uani 0.598(3) 1 d D U P A 2
H8D H 0.141546 0.578229 0.455950 0.065 Uiso 0.598(3) 1 calc R U P A 2
H8E H 0.181831 0.580653 0.493836 0.065 Uiso 0.598(3) 1 calc R U P A 2
H8F H 0.159123 0.500980 0.476528 0.065 Uiso 0.598(3) 1 calc R U P A 2
O2 O 0.24142(18) 0.47462(17) 0.31894(7) 0.0364(8) Uani 1 1 d D . . . .
C9 C 0.2314(4) 0.4555(4) 0.28306(13) 0.0389(16) Uani 0.669(6) 1 d D . P B 1
H9A H 0.194462 0.414813 0.280502 0.047 Uiso 0.669(6) 1 calc R U P B 1
C10 C 0.2028(3) 0.5246(2) 0.26017(9) 0.0431(15) Uani 0.669(6) 1 d DG U P B 1
C11 C 0.1307(3) 0.5269(2) 0.24962(10) 0.0530(17) Uani 0.669(6) 1 d DG U P B 1
F6 F 0.0857(3) 0.4750(3) 0.25742(13) 0.0642(14) Uani 0.669(6) 1 d D U P B 1
C12 C 0.1029(2) 0.5871(3) 0.22965(11) 0.0639(19) Uani 0.669(6) 1 d DG U P B 1
F7 F 0.0343(3) 0.5906(6) 0.21918(19) 0.0995(19) Uani 0.669(6) 1 d D U P B 1
C13 C 0.1473(3) 0.6449(3) 0.22023(11) 0.0706(19) Uani 0.669(6) 1 d DG U P B 1
F8 F 0.1182(5) 0.7013(4) 0.20121(17) 0.107(3) Uani 0.669(6) 1 d D U P B 1
C14 C 0.2195(3) 0.6425(2) 0.23079(11) 0.0706(19) Uani 0.669(6) 1 d DG U P B 1
F9 F 0.2552(4) 0.7016(3) 0.21958(15) 0.0892(18) Uani 0.669(6) 1 d D U P B 1
C15 C 0.2473(2) 0.5824(3) 0.25076(10) 0.0539(17) Uani 0.669(6) 1 d DG U P B 1
F10 F 0.3161(3) 0.5836(4) 0.26003(15) 0.0905(19) Uani 0.669(6) 1 d D U P B 1
C16 C 0.3006(5) 0.4211(6) 0.2730(4) 0.057(3) Uani 0.669(6) 1 d D U P B 1
H16A H 0.296166 0.409642 0.248321 0.085 Uiso 0.669(6) 1 calc R U P B 1
H16B H 0.310558 0.374219 0.286120 0.085 Uiso 0.669(6) 1 calc R U P B 1
H16C H 0.339463 0.457162 0.278234 0.085 Uiso 0.669(6) 1 calc R U P B 1
C9' C 0.2761(6) 0.4759(7) 0.2884(2) 0.038(3) Uani 0.331(6) 1 d D U P B 2
H9'A H 0.325164 0.495888 0.294183 0.046 Uiso 0.331(6) 1 calc R U P B 2
C10' C 0.2353(5) 0.5341(4) 0.26385(19) 0.0431(15) Uani 0.331(6) 1 d DG U P B 2
C11' C 0.1629(5) 0.5312(4) 0.2538(2) 0.0530(17) Uani 0.331(6) 1 d DG U P B 2
F6' F 0.1229(6) 0.4773(5) 0.2658(3) 0.0642(14) Uani 0.331(6) 1 d D U P B 2
C12' C 0.1321(5) 0.5850(6) 0.2311(2) 0.0639(19) Uani 0.331(6) 1 d DG U P B 2
F7' F 0.0638(6) 0.5869(12) 0.2200(4) 0.0995(19) Uani 0.331(6) 1 d D U P B 2
C13' C 0.1737(6) 0.6418(5) 0.2184(2) 0.0706(19) Uani 0.331(6) 1 d DG U P B 2
F8' F 0.1562(11) 0.6982(8) 0.1969(4) 0.107(3) Uani 0.331(6) 1 d D U P B 2
C14' C 0.2461(6) 0.6447(4) 0.2284(2) 0.0706(19) Uani 0.331(6) 1 d DG U P B 2
F9' F 0.2968(7) 0.6914(6) 0.2204(3) 0.0892(18) Uani 0.331(6) 1 d D U P B 2
C15' C 0.2769(5) 0.5909(5) 0.2512(2) 0.0539(17) Uani 0.331(6) 1 d DG U P B 2
F10' F 0.3458(5) 0.6003(9) 0.2586(3) 0.0905(19) Uani 0.331(6) 1 d D U P B 2
C16' C 0.2826(16) 0.3994(12) 0.2711(9) 0.057(3) Uani 0.331(6) 1 d D U P B 2
H16D H 0.236190 0.374196 0.269028 0.085 Uiso 0.331(6) 1 calc R U P B 2
H16E H 0.316896 0.367966 0.285074 0.085 Uiso 0.331(6) 1 calc R U P B 2
H16F H 0.298890 0.406600 0.248159 0.085 Uiso 0.331(6) 1 calc R U P B 2
O3 O 0.17421(15) 0.60259(16) 0.36116(7) 0.0302(7) Uani 1 1 d D . . . .
C17 C 0.1233(2) 0.6151(3) 0.33176(10) 0.0349(10) Uani 1 1 d D . . . .
H17A H 0.099937 0.566885 0.324312 0.042 Uiso 1 1 calc R U . . .
H17B H 0.147208 0.636202 0.312237 0.042 Uiso 1 1 calc R U . . .
C18 C 0.0704(3) 0.6698(4) 0.34312(14) 0.079(2) Uani 1 1 d D . . . .
H18A H 0.023589 0.644881 0.343729 0.095 Uiso 1 1 calc R U . . .
H18B H 0.065119 0.713228 0.327000 0.095 Uiso 1 1 calc R U . . .
C19 C 0.0969(2) 0.6963(3) 0.37821(12) 0.0461(12) Uani 1 1 d D . . . .
H19A H 0.068153 0.674551 0.395851 0.055 Uiso 1 1 calc R U . . .
H19B H 0.095076 0.752316 0.379651 0.055 Uiso 1 1 calc R U . . .
C20 C 0.1718(2) 0.6687(2) 0.38323(11) 0.0364(11) Uani 1 1 d D . . . .
H20A H 0.205138 0.708194 0.376442 0.044 Uiso 1 1 calc R U . . .
H20B H 0.184600 0.654901 0.407625 0.044 Uiso 1 1 calc R U . . .
O4 O 0.32736(16) 0.58741(17) 0.37199(7) 0.0333(7) Uani 1 1 d D . . . .
C21 C 0.3384(2) 0.6410(2) 0.34477(10) 0.0328(10) Uani 1 1 d D . . . .
H21A H 0.292412 0.657198 0.332923 0.039 Uiso 1 1 calc R U . . .
H21B H 0.367543 0.617993 0.327598 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3765(3) 0.7074(3) 0.36208(11) 0.0448(12) Uani 1 1 d D . . . .
H22A H 0.417310 0.722833 0.349427 0.054 Uiso 1 1 calc R U . . .
H22B H 0.343951 0.751206 0.363218 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4011(3) 0.6802(2) 0.39747(13) 0.0497(13) Uani 1 1 d D . . . .
H23A H 0.374791 0.706268 0.414909 0.060 Uiso 0.747(9) 1 calc R U P C 1
H23B H 0.452474 0.690464 0.402619 0.060 Uiso 0.747(9) 1 calc R U P C 1
H23C H 0.449751 0.659067 0.398023 0.060 Uiso 0.253(9) 1 calc R U P C 2
H23D H 0.401023 0.722135 0.414368 0.060 Uiso 0.253(9) 1 calc R U P C 2
C24 C 0.3870(3) 0.5962(3) 0.39791(14) 0.0367(15) Uani 0.747(9) 1 d D . P C 1
H24A H 0.428844 0.567121 0.391673 0.044 Uiso 0.747(9) 1 calc R U P C 1
H24B H 0.374438 0.579437 0.420850 0.044 Uiso 0.747(9) 1 calc R U P C 1
C24' C 0.3497(10) 0.6208(10) 0.40517(19) 0.0367(15) Uani 0.253(9) 1 d D . P C 2
H24C H 0.372425 0.582340 0.421054 0.044 Uiso 0.253(9) 1 calc R U P C 2
H24D H 0.308739 0.643086 0.415753 0.044 Uiso 0.253(9) 1 calc R U P C 2
O5 O 0.36058(16) 0.43094(18) 0.38047(8) 0.0382(8) Uani 1 1 d D . . . .
C25 C 0.4102(3) 0.4303(4) 0.35416(15) 0.069(2) Uani 1 1 d D . . . .
H25A H 0.422803 0.482786 0.348018 0.083 Uiso 1 1 calc R U . . .
H25B H 0.388996 0.404490 0.333147 0.083 Uiso 1 1 calc R U . . .
C26 C 0.4739(3) 0.3892(4) 0.36858(14) 0.0682(19) Uani 1 1 d D . . . .
H26A H 0.514686 0.424396 0.372083 0.082 Uiso 1 1 calc R U . . .
H26B H 0.486187 0.348665 0.352543 0.082 Uiso 1 1 calc R U . . .
C27 C 0.4581(3) 0.3560(5) 0.40178(15) 0.078(2) Uani 1 1 d D . . . .
H27A H 0.496019 0.368889 0.420007 0.094 Uiso 1 1 calc R U . . .
H27B H 0.454801 0.300052 0.399922 0.094 Uiso 1 1 calc R U . . .
C28 C 0.3893(2) 0.3882(3) 0.41018(12) 0.0438(12) Uani 1 1 d D . . . .
H28A H 0.356278 0.347002 0.415363 0.053 Uiso 1 1 calc R U . . .
H28B H 0.396488 0.421666 0.430584 0.053 Uiso 1 1 calc R U . . .
O6 O 0.23139(17) 0.35016(16) 0.37869(7) 0.0337(7) Uani 1 1 d D . . . .
C29 C 0.2466(3) 0.2944(2) 0.35284(12) 0.0438(12) Uani 1 1 d D . . . .
H29A H 0.298152 0.283812 0.353819 0.053 Uiso 1 1 calc R U . . .
H29B H 0.230221 0.312602 0.329421 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2064(4) 0.2251(3) 0.36179(12) 0.0581(16) Uani 1 1 d D . . . .
H30A H 0.228484 0.178478 0.353495 0.070 Uiso 1 1 calc R U . . .
H30B H 0.156186 0.227591 0.352107 0.070 Uiso 1 1 calc R U . . .
C31 C 0.2123(4) 0.2286(3) 0.40045(12) 0.0624(17) Uani 1 1 d D . . . .
H31A H 0.173981 0.199017 0.409908 0.075 Uiso 1 1 calc R U . . .
H31B H 0.258839 0.209016 0.410279 0.075 Uiso 1 1 calc R U . . .
C32 C 0.2051(3) 0.3111(2) 0.40791(11) 0.0385(11) Uani 1 1 d D . . . .
H32A H 0.154761 0.324418 0.410100 0.046 Uiso 1 1 calc R U . . .
H32B H 0.233515 0.324915 0.429565 0.046 Uiso 1 1 calc R U . . .
O7 O 0.11552(15) 0.45385(18) 0.37047(7) 0.0346(7) Uani 1 1 d D . . . .
C33 C 0.0788(3) 0.4055(3) 0.34461(12) 0.0483(13) Uani 1 1 d D . . . .
H33A H 0.091000 0.351859 0.349756 0.058 Uiso 0.379(15) 1 calc R U P D 1
H33B H 0.094654 0.417895 0.321702 0.058 Uiso 0.379(15) 1 calc R U P D 1
H33C H 0.110131 0.364441 0.337492 0.058 Uiso 0.621(15) 1 calc R U P D 2
H33D H 0.060735 0.434969 0.324046 0.058 Uiso 0.621(15) 1 calc R U P D 2
C34 C 0.0014(4) 0.4157(9) 0.3439(3) 0.046(4) Uani 0.379(15) 1 d D . P D 1
H34A H -0.025830 0.369848 0.336220 0.055 Uiso 0.379(15) 1 calc R U P D 1
H34B H -0.016229 0.460558 0.330373 0.055 Uiso 0.379(15) 1 calc R U P D 1
C35 C 0.0052(11) 0.428(2) 0.3819(4) 0.082(10) Uani 0.379(15) 1 d D . P D 1
H35A H 0.005786 0.377915 0.393377 0.099 Uiso 0.379(15) 1 calc R U P D 1
H35B H -0.038484 0.454645 0.387429 0.099 Uiso 0.379(15) 1 calc R U P D 1
C34' C 0.0191(4) 0.3746(6) 0.3635(3) 0.065(4) Uani 0.621(15) 1 d D . P D 2
H34C H -0.022514 0.363770 0.346898 0.078 Uiso 0.621(15) 1 calc R U P D 2
H34D H 0.033979 0.326609 0.375169 0.078 Uiso 0.621(15) 1 calc R U P D 2
C35' C -0.0006(5) 0.4313(8) 0.3893(4) 0.063(4) Uani 0.621(15) 1 d D . P D 2
H35C H -0.015663 0.406397 0.410294 0.075 Uiso 0.621(15) 1 calc R U P D 2
H35D H -0.038776 0.465510 0.379643 0.075 Uiso 0.621(15) 1 calc R U P D 2
C36 C 0.0680(2) 0.4724(3) 0.39660(13) 0.0467(13) Uani 1 1 d D . . . .
H36A H 0.057895 0.527438 0.397505 0.056 Uiso 0.379(15) 1 calc R U P D 1
H36B H 0.086122 0.454104 0.419747 0.056 Uiso 0.379(15) 1 calc R U P D 1
H36C H 0.059202 0.527764 0.396642 0.056 Uiso 0.621(15) 1 calc R U P D 2
H36D H 0.090173 0.457827 0.419626 0.056 Uiso 0.621(15) 1 calc R U P D 2
B1 B 0.2575(3) 0.5476(3) 0.62527(12) 0.0279(10) Uani 1 1 d . . . . .
C37 C 0.2720(2) 0.6077(2) 0.59421(10) 0.0250(8) Uani 1 1 d . . . . .
C38 C 0.2158(3) 0.6509(2) 0.57870(10) 0.0304(9) Uani 1 1 d . . . . .
H38A H 0.169696 0.643740 0.586150 0.036 Uiso 1 1 calc R U . . .
C39 C 0.2243(3) 0.7036(2) 0.55293(11) 0.0337(10) Uani 1 1 d . . . . .
H39A H 0.184316 0.730747 0.542828 0.040 Uiso 1 1 calc R U . . .
C40 C 0.2905(3) 0.7166(3) 0.54197(11) 0.0341(10) Uani 1 1 d . . . . .
H40A H 0.296779 0.752843 0.524434 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3476(3) 0.6761(3) 0.55690(11) 0.0352(10) Uani 1 1 d . . . . .
H41A H 0.393817 0.684886 0.549876 0.042 Uiso 1 1 calc R U . . .
C42 C 0.3377(2) 0.6224(3) 0.58230(10) 0.0308(9) Uani 1 1 d . . . . .
H42A H 0.377685 0.594543 0.591877 0.037 Uiso 1 1 calc R U . . .
C43 C 0.1969(2) 0.4857(3) 0.61138(12) 0.0327(9) Uani 1 1 d . . . . .
C44 C 0.1729(3) 0.4752(3) 0.57684(12) 0.0368(11) Uani 1 1 d . . . . .
H44A H 0.191504 0.507202 0.560193 0.044 Uiso 1 1 calc R U . . .
C45 C 0.1232(3) 0.4207(3) 0.56537(15) 0.0505(13) Uani 1 1 d . . . . .
H45A H 0.108142 0.416879 0.541515 0.061 Uiso 1 1 calc R U . . .
C46 C 0.0960(3) 0.3724(3) 0.58855(17) 0.0630(17) Uani 1 1 d . . . . .
H46A H 0.061035 0.335896 0.581011 0.076 Uiso 1 1 calc R U . . .
C47 C 0.1201(3) 0.3777(3) 0.62291(16) 0.0605(16) Uani 1 1 d . . . . .
H47A H 0.103387 0.343186 0.639082 0.073 Uiso 1 1 calc R U . . .
C48 C 0.1690(3) 0.4337(3) 0.63395(14) 0.0459(12) Uani 1 1 d . . . . .
H48A H 0.184044 0.436913 0.657830 0.055 Uiso 1 1 calc R U . . .
C49 C 0.3279(2) 0.4985(2) 0.63840(11) 0.0290(9) Uani 1 1 d . . . . .
C50 C 0.3627(2) 0.4548(3) 0.61508(12) 0.0346(10) Uani 1 1 d . . . . .
H50A H 0.345371 0.455217 0.591433 0.042 Uiso 1 1 calc R U . . .
C51 C 0.4214(3) 0.4109(3) 0.62536(14) 0.0454(12) Uani 1 1 d . . . . .
H51A H 0.443690 0.382195 0.608709 0.055 Uiso 1 1 calc R U . . .
C52 C 0.4480(3) 0.4082(3) 0.65952(15) 0.0528(14) Uani 1 1 d . . . . .
H52A H 0.488775 0.378531 0.666444 0.063 Uiso 1 1 calc R U . . .
C53 C 0.4139(3) 0.4498(4) 0.68360(15) 0.0571(15) Uani 1 1 d . . . . .
H53A H 0.430877 0.448250 0.707284 0.068 Uiso 1 1 calc R U . . .
C54 C 0.3552(3) 0.4933(3) 0.67287(12) 0.0440(12) Uani 1 1 d . . . . .
H54A H 0.332405 0.520916 0.689686 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2334(3) 0.6006(3) 0.65687(11) 0.0357(10) Uani 1 1 d . . . . .
C56 C 0.1697(3) 0.5938(3) 0.67250(12) 0.0475(13) Uani 1 1 d . . . . .
H56A H 0.136531 0.556055 0.664273 0.057 Uiso 1 1 calc R U . . .
C57 C 0.1528(4) 0.6403(4) 0.69973(14) 0.0633(16) Uani 1 1 d . . . . .
H57A H 0.109830 0.632951 0.710221 0.076 Uiso 1 1 calc R U . . .
C58 C 0.1990(5) 0.6965(4) 0.71104(16) 0.077(2) Uani 1 1 d . . . . .
H58A H 0.186633 0.729789 0.728724 0.093 Uiso 1 1 calc R U . . .
C59 C 0.2624(4) 0.7054(3) 0.69743(13) 0.0603(16) Uani 1 1 d . . . . .
H59A H 0.295036 0.743227 0.706085 0.072 Uiso 1 1 calc R U . . .
C60 C 0.2785(3) 0.6576(3) 0.67024(12) 0.0452(13) Uani 1 1 d . . . . .
H60A H 0.322407 0.664641 0.660547 0.054 Uiso 1 1 calc R U . . .
O1S O 0.4553(2) 0.1075(2) 0.52338(12) 0.0665(12) Uani 1 1 d D . . . .
C1S C 0.4354(4) 0.1854(4) 0.52503(18) 0.0700(18) Uani 1 1 d D . . . .
H1SA H 0.446275 0.205207 0.548699 0.084 Uiso 1 1 calc R U . . .
H1SB H 0.383881 0.191380 0.518559 0.084 Uiso 1 1 calc R U . . .
C2S C 0.4770(4) 0.2273(3) 0.5005(2) 0.075(2) Uani 1 1 d D . . . .
H2SA H 0.496393 0.274953 0.510870 0.089 Uiso 1 1 calc R U . . .
H2SB H 0.446981 0.239545 0.479045 0.089 Uiso 1 1 calc R U . . .
C3S C 0.5359(3) 0.1738(4) 0.49313(18) 0.0673(17) Uani 1 1 d D . . . .
H3SA H 0.531804 0.158964 0.468522 0.081 Uiso 1 1 calc R U . . .
H3SB H 0.582830 0.197846 0.498810 0.081 Uiso 1 1 calc R U . . .
C4S C 0.5273(3) 0.1071(4) 0.5153(2) 0.079(2) Uani 1 1 d D . . . .
H4SA H 0.537892 0.059823 0.503067 0.095 Uiso 1 1 calc R U . . .
H4SB H 0.559751 0.110532 0.536662 0.095 Uiso 1 1 calc R U . . .
O2S O 0.025(2) 0.3134(12) 0.2692(8) 0.074(9) Uani 0.285(3) 1 d D . P E -1
C5S C 0.013(2) 0.2404(17) 0.2829(10) 0.058(11) Uani 0.285(3) 1 d D . P E -1
H5SA H -0.021261 0.243371 0.300608 0.070 Uiso 0.285(3) 1 calc R U P E -1
H5SB H 0.058234 0.219261 0.293631 0.070 Uiso 0.285(3) 1 calc R U P E -1
C6S C -0.0155(16) 0.1917(10) 0.2538(10) 0.064(9) Uani 0.285(3) 1 d D . P E -1
H6SA H -0.059317 0.165643 0.259467 0.077 Uiso 0.285(3) 1 calc R U P E -1
H6SB H 0.019924 0.153054 0.248416 0.077 Uiso 0.285(3) 1 calc R U P E -1
C7S C -0.031(3) 0.2456(18) 0.2232(9) 0.074(17) Uani 0.285(3) 1 d D . P E -1
H7SA H 0.001590 0.236507 0.205224 0.089 Uiso 0.285(3) 1 calc R U P E -1
H7SB H -0.080746 0.239573 0.213004 0.089 Uiso 0.285(3) 1 calc R U P E -1
C8S C -0.020(2) 0.3213(13) 0.2387(9) 0.042(7) Uani 0.285(3) 1 d D . P E -1
H8SA H 0.002234 0.355308 0.222466 0.051 Uiso 0.285(3) 1 calc R U P E -1
H8SB H -0.066016 0.343605 0.243718 0.051 Uiso 0.285(3) 1 calc R U P E -1
O2" O 0.0549(11) 0.1973(11) 0.2310(5) 0.063(5) Uani 0.215(3) 1 d D . P F -2
C5" C 0.0657(13) 0.2283(16) 0.2655(5) 0.048(7) Uani 0.215(3) 1 d D . P F -2
H5SC H 0.103055 0.267777 0.266717 0.057 Uiso 0.215(3) 1 calc R U P F -2
H5SD H 0.079833 0.187973 0.282385 0.057 Uiso 0.215(3) 1 calc R U P F -2
C6" C -0.0042(17) 0.262(3) 0.2724(6) 0.061(12) Uani 0.215(3) 1 d D . P F -2
H6SC H 0.002021 0.312178 0.283239 0.073 Uiso 0.215(3) 1 calc R U P F -2
H6SD H -0.029554 0.228187 0.287668 0.073 Uiso 0.215(3) 1 calc R U P F -2
C7" C -0.0449(15) 0.268(3) 0.2365(6) 0.058(11) Uani 0.215(3) 1 d D . P F -2
H7SC H -0.084555 0.230685 0.233968 0.069 Uiso 0.215(3) 1 calc R U P F -2
H7SD H -0.064103 0.319297 0.232326 0.069 Uiso 0.215(3) 1 calc R U P F -2
C8" C 0.0092(14) 0.2497(17) 0.2128(5) 0.031(7) Uani 0.215(3) 1 d D . P F -2
H8SC H -0.012859 0.227010 0.191222 0.037 Uiso 0.215(3) 1 calc R U P F -2
H8SD H 0.035480 0.295929 0.207106 0.037 Uiso 0.215(3) 1 calc R U P F -2
O3S O 0.471(2) 0.601(2) 0.7580(10) 0.133(10) Uani 0.211(3) 1 d D U P G -1
C9S C 0.500(3) 0.666(3) 0.7762(10) 0.110(11) Uani 0.211(3) 1 d D U P G -1
H9SA H 0.533508 0.649405 0.795650 0.131 Uiso 0.211(3) 1 calc R U P G -1
H9SB H 0.460915 0.694764 0.785620 0.131 Uiso 0.211(3) 1 calc R U P G -1
C10S C 0.536(3) 0.713(3) 0.7517(11) 0.093(10) Uani 0.211(3) 1 d D U P G -1
H10A H 0.588338 0.713629 0.758033 0.112 Uiso 0.211(3) 1 calc R U P G -1
H10B H 0.518824 0.766254 0.751882 0.112 Uiso 0.211(3) 1 calc R U P G -1
C11S C 0.520(2) 0.678(2) 0.7163(9) 0.082(8) Uani 0.211(3) 1 d D U P G -1
H11A H 0.489227 0.711967 0.701190 0.098 Uiso 0.211(3) 1 calc R U P G -1
H11B H 0.563835 0.667338 0.705303 0.098 Uiso 0.211(3) 1 calc R U P G -1
C12S C 0.482(3) 0.608(2) 0.7228(9) 0.111(10) Uani 0.211(3) 1 d D U P G -1
H12A H 0.436083 0.606933 0.708834 0.133 Uiso 0.211(3) 1 calc R U P G -1
H12B H 0.510668 0.563964 0.715871 0.133 Uiso 0.211(3) 1 calc R U P G -1
O3" O 0.4877(14) 0.7205(13) 0.7246(6) 0.111(6) Uani 0.289(3) 1 d D U P H -2
C9" C 0.544(2) 0.7215(19) 0.7509(9) 0.080(7) Uani 0.289(3) 1 d D U P H -2
H9SC H 0.545078 0.769846 0.763806 0.096 Uiso 0.289(3) 1 calc R U P H -2
H9SD H 0.590521 0.715405 0.740905 0.096 Uiso 0.289(3) 1 calc R U P H -2
C10" C 0.5313(18) 0.6561(16) 0.7741(8) 0.059(6) Uani 0.289(3) 1 d D U P H -2
H10C H 0.499052 0.670484 0.791660 0.071 Uiso 0.289(3) 1 calc R U P H -2
H10D H 0.576301 0.636361 0.785681 0.071 Uiso 0.289(3) 1 calc R U P H -2
C11" C 0.496(4) 0.5978(10) 0.7482(15) 0.072(5) Uani 0.289(3) 1 d D U P H -2
H11C H 0.532021 0.569075 0.736406 0.087 Uiso 0.289(3) 1 calc R U P H -2
H11D H 0.465279 0.562005 0.759484 0.087 Uiso 0.289(3) 1 calc R U P H -2
C12" C 0.454(2) 0.6497(17) 0.7241(10) 0.082(7) Uani 0.289(3) 1 d D U P H -2
H12C H 0.451166 0.628574 0.700492 0.098 Uiso 0.289(3) 1 calc R U P H -2
H12D H 0.405585 0.655107 0.731223 0.098 Uiso 0.289(3) 1 calc R U P H -2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
O2 Dy1 O1 177.54(12) . . ?
O2 Dy1 O4 90.12(11) . . ?
O1 Dy1 O4 87.97(11) . . ?
O2 Dy1 O6 90.37(10) . . ?
O1 Dy1 O6 92.09(11) . . ?
O4 Dy1 O6 142.17(11) . . ?
O2 Dy1 O3 86.98(11) . . ?
O1 Dy1 O3 91.00(10) . . ?
O4 Dy1 O3 73.54(10) . . ?
O6 Dy1 O3 144.24(10) . . ?
O2 Dy1 O7 91.74(11) . . ?
O1 Dy1 O7 88.98(11) . . ?
O4 Dy1 O7 145.99(11) . . ?
O6 Dy1 O7 71.79(11) . . ?
O3 Dy1 O7 72.65(10) . . ?
O2 Dy1 O5 90.14(12) . . ?
O1 Dy1 O5 90.72(11) . . ?
O4 Dy1 O5 71.43(11) . . ?
O6 Dy1 O5 70.74(11) . . ?
O3 Dy1 O5 144.84(10) . . ?
O7 Dy1 O5 142.50(11) . . ?
C1' O1 Dy1 154.3(4) . . ?
C1 O1 Dy1 157.9(5) . . ?
O1 C1 C8 109(2) . . ?
O1 C1 C2 111.4(5) . . ?
C8 C1 C2 108(2) . . ?
O1 C1 H1A 109.7 . . ?
C8 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 121.4(5) . . ?
C7 C2 C1 118.5(4) . . ?
F1 C3 C4 120.9(6) . . ?
F1 C3 C2 119.1(6) . . ?
C4 C3 C2 120.0 . . ?
F2 C4 C3 123.8(8) . . ?
F2 C4 C5 116.2(8) . . ?
C3 C4 C5 120.0 . . ?
F3 C5 C4 120.1(7) . . ?
F3 C5 C6 119.9(7) . . ?
C4 C5 C6 120.0 . . ?
F4 C6 C5 115.8(7) . . ?
F4 C6 C7 124.2(7) . . ?
C5 C6 C7 120.0 . . ?
F5 C7 C6 115.4(6) . . ?
F5 C7 C2 124.6(6) . . ?
C6 C7 C2 120.0 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C1' C8' 110.8(15) . . ?
O1 C1' C2' 108.8(4) . . ?
C8' C1' C2' 112.7(17) . . ?
O1 C1' H1B 108.2 . . ?
C8' C1' H1B 108.2 . . ?
C2' C1' H1B 108.2 . . ?
C3' C2' C7' 120.0 . . ?
C3' C2' C1' 121.1(4) . . ?
C7' C2' C1' 118.9(4) . . ?
F1' C3' C2' 120.2(5) . . ?
F1' C3' C4' 119.8(5) . . ?
C2' C3' C4' 120.0 . . ?
F2' C4' C5' 118.8(5) . . ?
F2' C4' C3' 121.2(5) . . ?
C5' C4' C3' 120.0 . . ?
F3' C5' C4' 121.1(5) . . ?
F3' C5' C6' 118.9(5) . . ?
C4' C5' C6' 120.0 . . ?
F4' C6' C5' 120.6(5) . . ?
F4' C6' C7' 119.4(5) . . ?
C5' C6' C7' 120.0 . . ?
F5' C7' C6' 116.8(4) . . ?
F5' C7' C2' 123.2(4) . . ?
C6' C7' C2' 120.0 . . ?
C1' C8' H8D 109.5 . . ?
C1' C8' H8E 109.5 . . ?
H8D C8' H8E 109.5 . . ?
C1' C8' H8F 109.5 . . ?
H8D C8' H8F 109.5 . . ?
H8E C8' H8F 109.5 . . ?
C9' O2 Dy1 151.8(6) . . ?
C9 O2 Dy1 168.9(4) . . ?
O2 C9 C16 107.5(7) . . ?
O2 C9 C10 112.2(4) . . ?
C16 C9 C10 115.0(7) . . ?
O2 C9 H9A 107.2 . . ?
C16 C9 H9A 107.2 . . ?
C10 C9 H9A 107.2 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 117.9(4) . . ?
C15 C10 C9 122.1(4) . . ?
F6 C11 C12 116.4(4) . . ?
F6 C11 C10 123.6(4) . . ?
C12 C11 C10 120.0 . . ?
F7 C12 C11 121.2(6) . . ?
F7 C12 C13 118.8(6) . . ?
C11 C12 C13 120.0 . . ?
F8 C13 C12 117.7(6) . . ?
F8 C13 C14 122.3(6) . . ?
C12 C13 C14 120.0 . . ?
F9 C14 C13 113.1(5) . . ?
F9 C14 C15 126.9(5) . . ?
C13 C14 C15 120.0 . . ?
F10 C15 C14 117.1(5) . . ?
F10 C15 C10 122.9(5) . . ?
C14 C15 C10 120.0 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C9' C16' 115.0(15) . . ?
O2 C9' C10' 106.6(6) . . ?
C16' C9' C10' 111.7(17) . . ?
O2 C9' H9'A 107.7 . . ?
C16' C9' H9'A 107.7 . . ?
C10' C9' H9'A 107.7 . . ?
C11' C10' C15' 120.0 . . ?
C11' C10' C9' 124.6(5) . . ?
C15' C10' C9' 115.3(5) . . ?
F6' C11' C12' 119.6(7) . . ?
F6' C11' C10' 120.4(7) . . ?
C12' C11' C10' 120.0 . . ?
F7' C12' C11' 124.4(11) . . ?
F7' C12' C13' 115.6(11) . . ?
C11' C12' C13' 120.0 . . ?
F8' C13' C14' 109.6(11) . . ?
F8' C13' C12' 130.4(11) . . ?
C14' C13' C12' 120.0 . . ?
F9' C14' C15' 107.7(9) . . ?
F9' C14' C13' 132.3(9) . . ?
C15' C14' C13' 120.0 . . ?
F10' C15' C14' 113.9(9) . . ?
F10' C15' C10' 126.1(9) . . ?
C14' C15' C10' 120.0 . . ?
C9' C16' H16D 109.5 . . ?
C9' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C9' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C17 O3 C20 107.1(3) . . ?
C17 O3 Dy1 125.0(2) . . ?
C20 O3 Dy1 127.7(2) . . ?
O3 C17 C18 106.3(3) . . ?
O3 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
O3 C17 H17B 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 C19 107.3(4) . . ?
C17 C18 H18A 110.3 . . ?
C19 C18 H18A 110.3 . . ?
C17 C18 H18B 110.3 . . ?
C19 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 C20 104.8(4) . . ?
C18 C19 H19A 110.8 . . ?
C20 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
C20 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
O3 C20 C19 105.2(3) . . ?
O3 C20 H20A 110.7 . . ?
C19 C20 H20A 110.7 . . ?
O3 C20 H20B 110.7 . . ?
C19 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C24' O4 C21 109.7(5) . . ?
C21 O4 C24 106.6(3) . . ?
C24' O4 Dy1 115.8(3) . . ?
C21 O4 Dy1 129.0(2) . . ?
C24 O4 Dy1 123.6(3) . . ?
O4 C21 C22 105.9(3) . . ?
O4 C21 H21A 110.6 . . ?
C22 C21 H21A 110.6 . . ?
O4 C21 H21B 110.6 . . ?
C22 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
C23 C22 C21 105.2(4) . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C24' C23 C22 104.9(6) . . ?
C22 C23 C24 106.6(4) . . ?
C22 C23 H23A 110.4 . . ?
C24 C23 H23A 110.4 . . ?
C22 C23 H23B 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C24' C23 H23C 110.8 . . ?
C22 C23 H23C 110.8 . . ?
C24' C23 H23D 110.8 . . ?
C22 C23 H23D 110.8 . . ?
H23C C23 H23D 108.8 . . ?
O4 C24 C23 103.0(4) . . ?
O4 C24 H24A 111.2 . . ?
C23 C24 H24A 111.2 . . ?
O4 C24 H24B 111.2 . . ?
C23 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
O4 C24' C23 104.6(5) . . ?
O4 C24' H24C 110.8 . . ?
C23 C24' H24C 110.8 . . ?
O4 C24' H24D 110.8 . . ?
C23 C24' H24D 110.8 . . ?
H24C C24' H24D 108.9 . . ?
C28 O5 C25 109.9(3) . . ?
C28 O5 Dy1 125.7(2) . . ?
C25 O5 Dy1 124.1(3) . . ?
O5 C25 C26 107.0(4) . . ?
O5 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O5 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 C27 108.0(4) . . ?
C25 C26 H26A 110.1 . . ?
C27 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
C27 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C26 C27 C28 106.9(4) . . ?
C26 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
C26 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
O5 C28 C27 107.4(4) . . ?
O5 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
O5 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C29 O6 C32 108.9(3) . . ?
C29 O6 Dy1 125.5(2) . . ?
C32 O6 Dy1 125.4(2) . . ?
O6 C29 C30 104.8(3) . . ?
O6 C29 H29A 110.8 . . ?
C30 C29 H29A 110.8 . . ?
O6 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
C29 C30 C31 101.9(4) . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
C31 C30 H30B 111.4 . . ?
H30A C30 H30B 109.3 . . ?
C32 C31 C30 103.6(4) . . ?
C32 C31 H31A 111.0 . . ?
C30 C31 H31A 111.0 . . ?
C32 C31 H31B 111.0 . . ?
C30 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
O6 C32 C31 105.4(3) . . ?
O6 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
O6 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C33 O7 C36 109.4(3) . . ?
C33 O7 Dy1 124.5(3) . . ?
C36 O7 Dy1 125.7(2) . . ?
O7 C33 C34 110.9(6) . . ?
O7 C33 C34' 102.0(5) . . ?
O7 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
O7 C33 H33C 111.4 . . ?
C34' C33 H33C 111.4 . . ?
O7 C33 H33D 111.4 . . ?
C34' C33 H33D 111.4 . . ?
H33C C33 H33D 109.2 . . ?
C33 C34 C35 92.1(12) . . ?
C33 C34 H34A 113.3 . . ?
C35 C34 H34A 113.3 . . ?
C33 C34 H34B 113.3 . . ?
C35 C34 H34B 113.3 . . ?
H34A C34 H34B 110.6 . . ?
C34 C35 C36 115.1(10) . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35' C34' C33 109.3(7) . . ?
C35' C34' H34C 109.8 . . ?
C33 C34' H34C 109.8 . . ?
C35' C34' H34D 109.8 . . ?
C33 C34' H34D 109.8 . . ?
H34C C34' H34D 108.3 . . ?
C34' C35' C36 101.0(7) . . ?
C34' C35' H35C 111.6 . . ?
C36 C35' H35C 111.6 . . ?
C34' C35' H35D 111.6 . . ?
C36 C35' H35D 111.6 . . ?
H35C C35' H35D 109.4 . . ?
O7 C36 C35' 109.8(5) . . ?
O7 C36 C35 97.6(8) . . ?
O7 C36 H36A 112.2 . . ?
C35 C36 H36A 112.2 . . ?
O7 C36 H36B 112.2 . . ?
C35 C36 H36B 112.2 . . ?
H36A C36 H36B 109.8 . . ?
O7 C36 H36C 109.7 . . ?
C35' C36 H36C 109.7 . . ?
O7 C36 H36D 109.7 . . ?
C35' C36 H36D 109.7 . . ?
H36C C36 H36D 108.2 . . ?
C49 B1 C43 106.0(4) . . ?
C49 B1 C55 109.9(4) . . ?
C43 B1 C55 113.3(4) . . ?
C49 B1 C37 112.7(4) . . ?
C43 B1 C37 110.0(3) . . ?
C55 B1 C37 105.1(4) . . ?
C42 C37 C38 114.9(4) . . ?
C42 C37 B1 125.3(4) . . ?
C38 C37 B1 119.7(4) . . ?
C39 C38 C37 122.9(4) . . ?
C39 C38 H38A 118.5 . . ?
C37 C38 H38A 118.5 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C41 118.8(4) . . ?
C39 C40 H40A 120.6 . . ?
C41 C40 H40A 120.6 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C37 C42 C41 123.0(4) . . ?
C37 C42 H42A 118.5 . . ?
C41 C42 H42A 118.5 . . ?
C44 C43 C48 114.2(4) . . ?
C44 C43 B1 124.4(4) . . ?
C48 C43 B1 121.2(4) . . ?
C45 C44 C43 123.7(5) . . ?
C45 C44 H44A 118.1 . . ?
C43 C44 H44A 118.1 . . ?
C46 C45 C44 120.0(5) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 119.0(5) . . ?
C45 C46 H46A 120.5 . . ?
C47 C46 H46A 120.5 . . ?
C46 C47 C48 120.1(5) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C47 C48 C43 123.0(5) . . ?
C47 C48 H48A 118.5 . . ?
C43 C48 H48A 118.5 . . ?
C50 C49 C54 115.6(4) . . ?
C50 C49 B1 120.4(4) . . ?
C54 C49 B1 123.9(4) . . ?
C51 C50 C49 122.1(5) . . ?
C51 C50 H50A 119.0 . . ?
C49 C50 H50A 119.0 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51A 119.6 . . ?
C50 C51 H51A 119.6 . . ?
C51 C52 C53 118.6(5) . . ?
C51 C52 H52A 120.7 . . ?
C53 C52 H52A 120.7 . . ?
C54 C53 C52 119.7(5) . . ?
C54 C53 H53A 120.2 . . ?
C52 C53 H53A 120.2 . . ?
C53 C54 C49 123.0(5) . . ?
C53 C54 H54A 118.5 . . ?
C49 C54 H54A 118.5 . . ?
C60 C55 C56 114.9(5) . . ?
C60 C55 B1 119.4(4) . . ?
C56 C55 B1 125.7(5) . . ?
C57 C56 C55 122.7(6) . . ?
C57 C56 H56A 118.6 . . ?
C55 C56 H56A 118.6 . . ?
C58 C57 C56 119.2(6) . . ?
C58 C57 H57A 120.4 . . ?
C56 C57 H57A 120.4 . . ?
C59 C58 C57 121.1(6) . . ?
C59 C58 H58A 119.4 . . ?
C57 C58 H58A 119.4 . . ?
C58 C59 C60 118.6(6) . . ?
C58 C59 H59A 120.7 . . ?
C60 C59 H59A 120.7 . . ?
C55 C60 C59 123.3(6) . . ?
C55 C60 H60A 118.4 . . ?
C59 C60 H60A 118.4 . . ?
C4S O1S C1S 106.0(5) . . ?
O1S C1S C2S 107.0(5) . . ?
O1S C1S H1SA 110.3 . . ?
C2S C1S H1SA 110.3 . . ?
O1S C1S H1SB 110.3 . . ?
C2S C1S H1SB 110.3 . . ?
H1SA C1S H1SB 108.6 . . ?
C1S C2S C3S 104.7(5) . . ?
C1S C2S H2SA 110.8 . . ?
C3S C2S H2SA 110.8 . . ?
C1S C2S H2SB 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
H2SA C2S H2SB 108.9 . . ?
C4S C3S C2S 105.4(5) . . ?
C4S C3S H3SA 110.7 . . ?
C2S C3S H3SA 110.7 . . ?
C4S C3S H3SB 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
H3SA C3S H3SB 108.8 . . ?
O1S C4S C3S 106.4(5) . . ?
O1S C4S H4SA 110.5 . . ?
C3S C4S H4SA 110.5 . . ?
O1S C4S H4SB 110.5 . . ?
C3S C4S H4SB 110.5 . . ?
H4SA C4S H4SB 108.6 . . ?
C8S O2S C5S 108.0(17) . . ?
O2S C5S C6S 107.1(15) . . ?
O2S C5S H5SA 110.3 . . ?
C6S C5S H5SA 110.3 . . ?
O2S C5S H5SB 110.3 . . ?
C6S C5S H5SB 110.3 . . ?
H5SA C5S H5SB 108.5 . . ?
C5S C6S C7S 105.5(14) . . ?
C5S C6S H6SA 110.6 . . ?
C7S C6S H6SA 110.6 . . ?
C5S C6S H6SB 110.6 . . ?
C7S C6S H6SB 110.6 . . ?
H6SA C6S H6SB 108.8 . . ?
C8S C7S C6S 103.6(14) . . ?
C8S C7S H7SA 111.0 . . ?
C6S C7S H7SA 111.0 . . ?
C8S C7S H7SB 111.0 . . ?
C6S C7S H7SB 111.0 . . ?
H7SA C7S H7SB 109.0 . . ?
O2S C8S C7S 108.0(17) . . ?
O2S C8S H8SA 110.1 . . ?
C7S C8S H8SA 110.1 . . ?
O2S C8S H8SB 110.1 . . ?
C7S C8S H8SB 110.1 . . ?
H8SA C8S H8SB 108.4 . . ?
C8" O2" C5" 104.4(14) . . ?
O2" C5" C6" 105.2(16) . . ?
O2" C5" H5SC 110.7 . . ?
C6" C5" H5SC 110.7 . . ?
O2" C5" H5SD 110.7 . . ?
C6" C5" H5SD 110.7 . . ?
H5SC C5" H5SD 108.8 . . ?
C5" C6" C7" 104.0(14) . . ?
C5" C6" H6SC 110.9 . . ?
C7" C6" H6SC 110.9 . . ?
C5" C6" H6SD 110.9 . . ?
C7" C6" H6SD 110.9 . . ?
H6SC C6" H6SD 109.0 . . ?
C8" C7" C6" 103.6(17) . . ?
C8" C7" H7SC 111.0 . . ?
C6" C7" H7SC 111.0 . . ?
C8" C7" H7SD 111.0 . . ?
C6" C7" H7SD 111.0 . . ?
H7SC C7" H7SD 109.0 . . ?
O2" C8" C7" 104.7(18) . . ?
O2" C8" H8SC 110.8 . . ?
C7" C8" H8SC 110.8 . . ?
O2" C8" H8SD 110.8 . . ?
C7" C8" H8SD 110.8 . . ?
H8SC C8" H8SD 108.9 . . ?
C12S O3S C9S 109.8(17) . . ?
O3S C9S C10S 108.0(17) . . ?
O3S C9S H9SA 110.1 . . ?
C10S C9S H9SA 110.1 . . ?
O3S C9S H9SB 110.1 . . ?
C10S C9S H9SB 110.1 . . ?
H9SA C9S H9SB 108.4 . . ?
C9S C10S C11S 106.0(16) . . ?
C9S C10S H10A 110.5 . . ?
C11S C10S H10A 110.5 . . ?
C9S C10S H10B 110.5 . . ?
C11S C10S H10B 110.5 . . ?
H10A C10S H10B 108.7 . . ?
C12S C11S C10S 104.9(16) . . ?
C12S C11S H11A 110.8 . . ?
C10S C11S H11A 110.8 . . ?
C12S C11S H11B 110.8 . . ?
C10S C11S H11B 110.8 . . ?
H11A C11S H11B 108.8 . . ?
O3S C12S C11S 110.8(17) . . ?
O3S C12S H12A 109.5 . . ?
C11S C12S H12A 109.5 . . ?
O3S C12S H12B 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 108.1 . . ?
C12" O3" C9" 109.4(16) . . ?
O3" C9" C10" 105.8(16) . . ?
O3" C9" H9SC 110.6 . . ?
C10" C9" H9SC 110.6 . . ?
O3" C9" H9SD 110.6 . . ?
C10" C9" H9SD 110.6 . . ?
H9SC C9" H9SD 108.7 . . ?
C9" C10" C11" 101.7(19) . . ?
C9" C10" H10C 111.4 . . ?
C11" C10" H10C 111.4 . . ?
C9" C10" H10D 111.4 . . ?
C11" C10" H10D 111.4 . . ?
H10C C10" H10D 109.3 . . ?
C12" C11" C10" 100.1(14) . . ?
C12" C11" H11C 111.7 . . ?
C10" C11" H11C 111.7 . . ?
C12" C11" H11D 111.7 . . ?
C10" C11" H11D 111.7 . . ?
H11C C11" H11D 109.5 . . ?
O3" C12" C11" 109.0(18) . . ?
O3" C12" H12C 109.9 . . ?
C11" C12" H12C 109.9 . . ?
O3" C12" H12D 109.9 . . ?
C11" C12" H12D 109.9 . . ?
H12C C12" H12D 108.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.101(3) . ?
Dy1 O1 2.104(3) . ?
Dy1 O4 2.415(3) . ?
Dy1 O6 2.422(3) . ?
Dy1 O3 2.429(3) . ?
Dy1 O7 2.437(3) . ?
Dy1 O5 2.453(3) . ?
O1 C1' 1.425(6) . ?
O1 C1 1.433(6) . ?
C1 C8 1.518(10) . ?
C1 C2 1.569(6) . ?
C1 H1A 1.0000 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 F1 1.331(5) . ?
C3 C4 1.3900 . ?
C4 F2 1.318(5) . ?
C4 C5 1.3900 . ?
C5 F3 1.334(5) . ?
C5 C6 1.3900 . ?
C6 F4 1.329(5) . ?
C6 C7 1.3900 . ?
C7 F5 1.315(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1' C8' 1.518(10) . ?
C1' C2' 1.563(6) . ?
C1' H1B 1.0000 . ?
C2' C3' 1.3900 . ?
C2' C7' 1.3900 . ?
C3' F1' 1.326(4) . ?
C3' C4' 1.3900 . ?
C4' F2' 1.329(4) . ?
C4' C5' 1.3900 . ?
C5' F3' 1.335(4) . ?
C5' C6' 1.3900 . ?
C6' F4' 1.332(4) . ?
C6' C7' 1.3900 . ?
C7' F5' 1.320(4) . ?
C8' H8D 0.9800 . ?
C8' H8E 0.9800 . ?
C8' H8F 0.9800 . ?
O2 C9' 1.409(7) . ?
O2 C9 1.434(5) . ?
C9 C16 1.522(9) . ?
C9 C10 1.577(6) . ?
C9 H9A 1.0000 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 F6 1.303(4) . ?
C11 C12 1.3900 . ?
C12 F7 1.326(4) . ?
C12 C13 1.3900 . ?
C13 F8 1.330(4) . ?
C13 C14 1.3900 . ?
C14 F9 1.335(4) . ?
C14 C15 1.3900 . ?
C15 F10 1.320(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C9' C16' 1.516(10) . ?
C9' C10' 1.559(7) . ?
C9' H9'A 1.0000 . ?
C10' C11' 1.3900 . ?
C10' C15' 1.3900 . ?
C11' F6' 1.325(5) . ?
C11' C12' 1.3900 . ?
C12' F7' 1.325(5) . ?
C12' C13' 1.3900 . ?
C13' F8' 1.323(5) . ?
C13' C14' 1.3900 . ?
C14' F9' 1.322(5) . ?
C14' C15' 1.3900 . ?
C15' F10' 1.320(5) . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
O3 C17 1.446(4) . ?
O3 C20 1.451(4) . ?
C17 C18 1.485(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.489(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.494(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O4 C24' 1.449(5) . ?
O4 C21 1.449(4) . ?
O4 C24 1.454(4) . ?
C21 C22 1.502(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.495(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24' 1.478(5) . ?
C23 C24 1.505(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
O5 C28 1.447(4) . ?
O5 C25 1.450(4) . ?
C25 C26 1.473(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.474(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.480(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O6 C29 1.453(4) . ?
O6 C32 1.455(4) . ?
C29 C30 1.496(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.501(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.492(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O7 C33 1.449(4) . ?
O7 C36 1.453(4) . ?
C33 C34 1.473(5) . ?
C33 C34' 1.503(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C34 C35 1.492(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.493(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34' C35' 1.490(5) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' C36 1.490(5) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
B1 C49 1.632(7) . ?
B1 C43 1.640(7) . ?
B1 C55 1.641(6) . ?
B1 C37 1.649(6) . ?
C37 C42 1.386(6) . ?
C37 C38 1.401(6) . ?
C38 C39 1.387(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.377(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.379(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.395(6) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.394(6) . ?
C43 C48 1.404(6) . ?
C44 C45 1.389(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.375(8) . ?
C45 H45A 0.9500 . ?
C46 C47 1.378(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.394(8) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.398(6) . ?
C49 C54 1.398(6) . ?
C50 C51 1.383(7) . ?
C50 H50A 0.9500 . ?
C51 C52 1.381(8) . ?
C51 H51A 0.9500 . ?
C52 C53 1.393(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.383(7) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C60 1.389(7) . ?
C55 C56 1.401(7) . ?
C56 C57 1.399(7) . ?
C56 H56A 0.9500 . ?
C57 C58 1.367(10) . ?
C57 H57A 0.9500 . ?
C58 C59 1.361(10) . ?
C58 H58A 0.9500 . ?
C59 C60 1.408(7) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
O1S C4S 1.423(7) . ?
O1S C1S 1.427(7) . ?
C1S C2S 1.486(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.506(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.478(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C8S 1.401(15) . ?
O2S C5S 1.417(19) . ?
C5S C6S 1.485(18) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.531(18) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.472(19) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O2" C8" 1.413(18) . ?
O2" C5" 1.446(18) . ?
C5" C6" 1.492(19) . ?
C5" H5SC 0.9900 . ?
C5" H5SD 0.9900 . ?
C6" C7" 1.538(18) . ?
C6" H6SC 0.9900 . ?
C6" H6SD 0.9900 . ?
C7" C8" 1.470(18) . ?
C7" H7SC 0.9900 . ?
C7" H7SD 0.9900 . ?
C8" H8SC 0.9900 . ?
C8" H8SD 0.9900 . ?
O3S C12S 1.408(18) . ?
O3S C9S 1.419(19) . ?
C9S C10S 1.493(19) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.520(19) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.457(19) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
O3" C12" 1.398(18) . ?
O3" C9" 1.415(19) . ?
C9" C10" 1.498(19) . ?
C9" H9SC 0.9900 . ?
C9" H9SD 0.9900 . ?
C10" C11" 1.548(19) . ?
C10" H10C 0.9900 . ?
C10" H10D 0.9900 . ?
C11" C12" 1.487(19) . ?
C11" H11C 0.9900 . ?
C11" H11D 0.9900 . ?
C12" H12C 0.9900 . ?
C12" H12D 0.9900 . ?
