#------------------------------------------------------------------------------
#$Date: 2017-07-05 04:16:38 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/03/7120379.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_7120379
loop_
_publ_author_name
'Burns, Corey P.'
'Wilkins, Branford O.'
'Dickie, Courtney M.'
'Latendresse, Trevor'
'Vernier, Larry'
'Vignesh, Kuduva R.'
'Bhuvanesh, Nattamai'
'Nippe, Michael'
_publ_section_title
;
 Comparative Study of Magnetization Dynamics in Dinuclear Dysprosium
 Complexes Featuring Bridging Chloride or Trifluoromethanesulfonate
 Ligands
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02457F
_journal_year                    2017
_chemical_formula_moiety         'C34 H30 Cl2 Dy2 N2, 2(C2 H4 O0.5)'
_chemical_formula_sum            'C38 H38 Cl2 Dy2 N2 O'
_chemical_formula_weight         934.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-04-28
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-06-02 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.8766(7)
_cell_length_b                   7.3260(3)
_cell_length_c                   13.6863(5)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      65.327
_cell_measurement_theta_min      3.990
_cell_volume                     1892.68(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15829
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        61.498
_diffrn_reflns_theta_max         61.498
_diffrn_reflns_theta_min         3.989
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.399
_exptl_absorpt_correction_T_max  0.3165
_exptl_absorpt_correction_T_min  0.1477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1331 before and 0.0807 after correction. The Ratio of minimum to maximum transmission is 0.4667. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.009
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1539
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0429P)²+21.6551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1296
_reflns_number_total             1539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc02457f2.cif
_cod_data_source_block           cpb021
_cod_database_code               7120379
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.188
_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
2. Restrained distances
 C2S-C1S \\sim C2T-C1S
 with sigma of 0.02
 O1-C2S \\sim O1-C2T
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C1S \\sim C2S \\sim C2T: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C2S) = Uanis(C2T)
4. Others
 Fixed Sof: O1(0.25) C1S(0.5) H1SA(0.25) H1SB(0.25) H1SC(0.25) H1SD(0.25)
 C2S(0.25) H2SA(0.25) H2SB(0.25) C2T(0.25) H2TA(0.25) H2TB(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1S(H1SA,H1SB), C1S(H1SC,H1SD), C2S(H2SA,H2SB), C2T(H2TA,H2TB)
5.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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 0.90073(4) 0.36327(12) 0.5000 0.0316(3) Uani 1 2 d S T P . .
Cl1 Cl 0.95493(18) 0.7024(5) 0.5000 0.0382(9) Uani 1 2 d S T P . .
N003 N 0.7915(5) 0.5764(18) 0.5000 0.035(3) Uani 1 2 d S T P . .
C00B C 0.6704(9) 0.791(2) 0.5000 0.050(4) Uani 1 2 d S T P . .
H00B H 0.6294 0.8669 0.5000 0.060 Uiso 1 2 calc RS T P . .
C1 C 0.7610(6) 0.6290(16) 0.4150(8) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.7006(6) 0.7358(18) 0.4137(8) 0.047(3) Uani 1 1 d . . . . .
H2 H 0.6800 0.7706 0.3532 0.057 Uiso 1 1 calc R . . . .
C3 C 0.7955(6) 0.5660(18) 0.3217(8) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.7585 0.5482 0.2713 0.056 Uiso 1 1 calc R . . . .
H3B H 0.8281 0.6625 0.2982 0.056 Uiso 1 1 calc R . . . .
C4 C 0.8358(5) 0.3938(17) 0.3332(7) 0.039(3) Uani 1 1 d . . . . .
C5 C 0.9073(6) 0.366(2) 0.3056(8) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.9371 0.4540 0.2751 0.058 Uiso 1 1 calc R . . . .
C6 C 0.9267(7) 0.1895(19) 0.3305(10) 0.054(3) Uani 1 1 d . . . . .
H6 H 0.9723 0.1370 0.3214 0.065 Uiso 1 1 calc R . . . .
C7 C 0.8688(7) 0.1029(18) 0.3708(9) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.8671 -0.0198 0.3931 0.065 Uiso 1 1 calc R . . . .
C8 C 0.8126(6) 0.2289(18) 0.3728(8) 0.048(3) Uani 1 1 d . . . . .
H8 H 0.7664 0.2055 0.3972 0.057 Uiso 1 1 calc R . . . .
O1 O 0.3643(17) 0.730(4) 0.5000 0.079(7) Uani 0.5 2 d DS TU P C .
C1S C 0.4042(15) 0.732(4) 0.577(2) 0.066(6) Uani 0.5 1 d D U . . .
H1SA H 0.4131 0.6057 0.5998 0.079 Uiso 0.25 1 calc R . . A 1
H1SB H 0.3804 0.7997 0.6305 0.079 Uiso 0.25 1 calc R . . A 1
H1SC H 0.3853 0.6466 0.6268 0.079 Uiso 0.25 1 calc R . . B 2
H1SD H 0.4050 0.8561 0.6058 0.079 Uiso 0.25 1 calc R . . B 2
C2S C 0.469(2) 0.819(6) 0.553(3) 0.057(6) Uani 0.25 1 d D U . C 1
H2SA H 0.5103 0.7491 0.5786 0.068 Uiso 0.25 1 calc R . . C 1
H2SB H 0.4711 0.9447 0.5786 0.068 Uiso 0.25 1 calc R . . C 1
C2T C 0.474(2) 0.679(7) 0.550(3) 0.057(6) Uani 0.25 1 d D U . C 2
H2TA H 0.5091 0.7664 0.5754 0.068 Uiso 0.25 1 calc R . . C 2
H2TB H 0.4848 0.5557 0.5754 0.068 Uiso 0.25 1 calc R . . C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
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
Cl1 Dy1 Cl1 77.62(12) . 5_766
Cl1 Dy1 C6 111.6(3) . .
Cl1 Dy1 C6 111.6(3) . 6_556
N003 Dy1 Cl1 152.9(3) . 5_766
N003 Dy1 Cl1 75.2(3) . .
N003 Dy1 C4 64.7(2) . .
N003 Dy1 C4 64.7(2) . 6_556
N003 Dy1 C5 91.9(3) . 6_556
N003 Dy1 C5 91.9(3) . .
N003 Dy1 C6 115.5(3) . .
N003 Dy1 C6 115.5(3) . 6_556
N003 Dy1 C7 104.6(3) . .
N003 Dy1 C7 104.6(3) . 6_556
N003 Dy1 C8 73.7(3) . 6_556
N003 Dy1 C8 73.7(3) . .
C4 Dy1 Cl1 118.6(2) . 5_766
C4 Dy1 Cl1 95.7(3) 6_556 .
C4 Dy1 Cl1 118.6(2) 6_556 5_766
C4 Dy1 Cl1 95.7(3) . .
C4 Dy1 C4 122.7(4) 6_556 .
C4 Dy1 C5 153.9(3) . 6_556
C4 Dy1 C5 153.9(3) 6_556 .
C4 Dy1 C5 31.2(3) 6_556 6_556
C4 Dy1 C5 31.2(3) . .
C4 Dy1 C6 152.0(4) . 6_556
C4 Dy1 C6 50.9(4) . .
C4 Dy1 C6 50.9(4) 6_556 6_556
C4 Dy1 C6 152.0(4) 6_556 .
C4 Dy1 C7 122.4(4) 6_556 .
C4 Dy1 C7 122.4(4) . 6_556
C4 Dy1 C7 51.2(4) 6_556 6_556
C4 Dy1 C7 51.2(4) . .
C4 Dy1 C8 108.6(4) . 6_556
C4 Dy1 C8 108.6(4) 6_556 .
C4 Dy1 C8 31.1(4) . .
C4 Dy1 C8 31.1(4) 6_556 6_556
C5 Dy1 Cl1 87.4(2) . 5_766
C5 Dy1 Cl1 88.5(3) . .
C5 Dy1 Cl1 88.5(3) 6_556 .
C5 Dy1 Cl1 87.4(2) 6_556 5_766
C5 Dy1 C5 174.5(5) . 6_556
C5 Dy1 C6 148.9(5) . 6_556
C5 Dy1 C6 30.0(4) 6_556 6_556
C5 Dy1 C6 148.9(5) 6_556 .
C5 Dy1 C6 30.0(4) . .
C5 Dy1 C7 132.7(4) 6_556 .
C5 Dy1 C7 132.7(4) . 6_556
C5 Dy1 C7 49.8(4) 6_556 6_556
C5 Dy1 C7 49.8(4) . .
C6 Dy1 Cl1 74.8(3) 6_556 5_766
C6 Dy1 Cl1 74.8(3) . 5_766
C6 Dy1 C6 119.1(6) 6_556 .
C7 Dy1 Cl1 95.6(3) 6_556 5_766
C7 Dy1 Cl1 138.3(3) 6_556 .
C7 Dy1 Cl1 95.6(3) . 5_766
C7 Dy1 Cl1 138.3(3) . .
C7 Dy1 C6 105.9(4) 6_556 .
C7 Dy1 C6 29.8(4) 6_556 6_556
C7 Dy1 C6 29.8(4) . .
C7 Dy1 C6 105.9(4) . 6_556
C7 Dy1 C7 83.0(6) 6_556 .
C8 Dy1 Cl1 124.3(3) . 5_766
C8 Dy1 Cl1 126.4(3) . .
C8 Dy1 Cl1 124.3(3) 6_556 5_766
C8 Dy1 Cl1 126.4(3) 6_556 .
C8 Dy1 C5 50.6(4) . .
C8 Dy1 C5 134.5(4) . 6_556
C8 Dy1 C5 134.5(4) 6_556 .
C8 Dy1 C5 50.6(4) 6_556 6_556
C8 Dy1 C6 121.0(4) 6_556 .
C8 Dy1 C6 50.3(4) . .
C8 Dy1 C6 50.3(4) 6_556 6_556
C8 Dy1 C6 121.0(4) . 6_556
C8 Dy1 C7 91.6(4) 6_556 .
C8 Dy1 C7 30.9(4) 6_556 6_556
C8 Dy1 C7 91.6(4) . 6_556
C8 Dy1 C7 30.9(4) . .
C8 Dy1 C8 84.0(5) 6_556 .
Dy1 Cl1 Dy1 102.38(12) . 5_766
C1 N003 Dy1 120.8(6) . .
C1 N003 Dy1 120.8(6) 6_556 .
C1 N003 C1 118.4(12) 6_556 .
C2 C00B H00B 120.7 . .
C2 C00B H00B 120.7 6_556 .
C2 C00B C2 118.6(15) 6_556 .
N003 C1 C2 121.6(10) . .
N003 C1 C3 117.1(9) . .
C2 C1 C3 121.3(10) . .
C00B C2 C1 120.0(11) . .
C00B C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C1 C3 H3A 109.0 . .
C1 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C4 C3 C1 113.1(9) . .
C4 C3 H3A 109.0 . .
C4 C3 H3B 109.0 . .
C3 C4 Dy1 114.1(7) . .
C5 C4 Dy1 76.9(6) . .
C5 C4 C3 125.6(11) . .
C8 C4 Dy1 74.5(6) . .
C8 C4 C3 128.2(10) . .
C8 C4 C5 106.2(11) . .
Dy1 C5 H5 118.2 . .
C4 C5 Dy1 71.9(6) . .
C4 C5 H5 125.7 . .
C6 C5 Dy1 76.1(7) . .
C6 C5 C4 108.6(12) . .
C6 C5 H5 125.7 . .
Dy1 C6 H6 118.0 . .
C5 C6 Dy1 73.9(7) . .
C5 C6 H6 125.7 . .
C7 C6 Dy1 74.2(8) . .
C7 C6 C5 108.6(12) . .
C7 C6 H6 125.7 . .
Dy1 C7 H7 118.0 . .
C6 C7 Dy1 75.9(7) . .
C6 C7 H7 126.1 . .
C6 C7 C8 107.7(12) . .
C8 C7 Dy1 71.8(7) . .
C8 C7 H7 126.1 . .
Dy1 C8 H8 114.9 . .
C4 C8 Dy1 74.4(6) . .
C4 C8 C7 108.9(11) . .
C4 C8 H8 125.5 . .
C7 C8 Dy1 77.3(7) . .
C7 C8 H8 125.5 . .
C1S O1 C1S 109(4) . 6_556
O1 C1S H1SA 110.0 . .
O1 C1S H1SB 110.0 . .
O1 C1S H1SC 110.0 . .
O1 C1S H1SD 110.0 . .
O1 C1S C2S 108(3) . .
O1 C1S C2T 109(3) . .
H1SA C1S H1SB 108.4 . .
H1SC C1S H1SD 108.4 . .
C2S C1S H1SA 110.0 . .
C2S C1S H1SB 110.0 . .
C2T C1S H1SC 110.0 . .
C2T C1S H1SD 110.0 . .
C1S C2S C2S 104(2) . 6_556
C1S C2S H2SA 111.0 . .
C1S C2S H2SB 111.0 . .
C2S C2S H2SA 111.0 6_556 .
C2S C2S H2SB 111.0 6_556 .
H2SA C2S H2SB 109.0 . .
C1S C2T H2TA 110.7 . .
C1S C2T H2TB 110.7 . .
C2T C2T C1S 105(2) 6_556 .
C2T C2T H2TA 110.7 6_556 .
C2T C2T H2TB 110.7 6_556 .
H2TA C2T H2TB 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Cl1 2.687(4) .
Dy1 Cl1 2.767(4) 5_766
Dy1 N003 2.586(11) .
Dy1 C4 2.600(10) 6_556
Dy1 C4 2.600(10) .
Dy1 C5 2.664(10) 6_556
Dy1 C5 2.664(10) .
Dy1 C6 2.691(12) .
Dy1 C6 2.691(12) 6_556
Dy1 C7 2.670(12) .
Dy1 C7 2.670(12) 6_556
Dy1 C8 2.601(11) 6_556
Dy1 C8 2.601(11) .
Cl1 Dy1 2.767(4) 5_766
N003 C1 1.354(12) 6_556
N003 C1 1.354(12) .
C00B H00B 0.9500 .
C00B C2 1.374(14) .
C00B C2 1.374(14) 6_556
C1 C2 1.382(15) .
C1 C3 1.507(15) .
C2 H2 0.9500 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.481(16) .
C4 C5 1.417(15) .
C4 C8 1.394(17) .
C5 H5 0.9500 .
C5 C6 1.388(18) .
C6 H6 0.9500 .
C6 C7 1.379(19) .
C7 H7 0.9500 .
C7 C8 1.406(17) .
C8 H8 0.9500 .
O1 C1S 1.30(3) .
O1 C1S 1.30(3) 6_556
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S H1SC 0.9900 .
C1S H1SD 0.9900 .
C1S C2S 1.43(4) .
C1S C2T 1.42(4) .
C2S C2S 1.44(8) 6_556
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2T C2T 1.36(8) 6_556
C2T H2TA 0.9900 .
C2T H2TB 0.9900 .
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_4
Dy1 N003 C1 C2 176.9(9) . .
Dy1 N003 C1 C3 -3.0(15) . .
Dy1 C4 C5 C6 67.9(8) . .
Dy1 C4 C8 C7 -70.3(8) . .
Dy1 C5 C6 C7 66.7(9) . .
Dy1 C6 C7 C8 65.3(8) . .
Dy1 C7 C8 C4 68.4(8) . .
N003 C1 C2 C00B 0(2) . .
N003 C1 C3 C4 26.6(16) . .
C1 N003 C1 C2 1(2) 6_556 .
C1 N003 C1 C3 -179.1(9) 6_556 .
C1 C3 C4 Dy1 -36.6(12) . .
C1 C3 C4 C5 -127.4(12) . .
C1 C3 C4 C8 52.3(16) . .
C2 C00B C2 C1 -1(3) 6_556 .
C2 C1 C3 C4 -153.3(11) . .
C3 C1 C2 C00B -179.9(14) . .
C3 C4 C5 Dy1 110.5(11) . .
C3 C4 C5 C6 178.3(10) . .
C3 C4 C8 Dy1 -108.7(11) . .
C3 C4 C8 C7 -179.0(11) . .
C4 C5 C6 Dy1 -65.1(7) . .
C4 C5 C6 C7 1.6(13) . .
C5 C4 C8 Dy1 71.0(7) . .
C5 C4 C8 C7 0.7(12) . .
C5 C6 C7 Dy1 -66.5(8) . .
C5 C6 C7 C8 -1.2(14) . .
C6 C7 C8 Dy1 -68.1(9) . .
C6 C7 C8 C4 0.3(14) . .
C8 C4 C5 Dy1 -69.3(7) . .
C8 C4 C5 C6 -1.4(12) . .
O1 C1S C2S C2S -16(3) . 6_556
O1 C1S C2T C2T 11(3) . 6_556
C1S O1 C1S C2S 27(4) 6_556 .
C1S O1 C1S C2T -18(5) 6_556 .
