#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:30:21 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/97/4349727.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_4349727
loop_
_publ_author_name
'Wang, Long-Fei'
'Qiu, Jiang-Zhen'
'Chen, Yan-Cong'
'Liu, Jun-Liang'
'Li, Quan-Wen'
'Jia, Jian-Hua'
'Tong, Ming-Liang'
_publ_section_title
;
 [2 + 2] Photochemical modulation of the Dy(iii) single-molecule magnet:
 opposite influence on the energy barrier and relaxation time
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1311
_journal_paper_doi               10.1039/C7QI00221A
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety
'C40 H34 Dy2 N14 O10 S6, 2(C N S), 2(C24 H22 N4)'
_chemical_formula_sum            'C90 H78 Dy2 N24 O10 S8'
_chemical_formula_weight         2237.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-02-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-02-17 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                92.928(9)
_cell_angle_beta                 101.037(9)
_cell_angle_gamma                110.598(8)
_cell_formula_units_Z            1
_cell_length_a                   10.196(3)
_cell_length_b                   13.238(4)
_cell_length_c                   19.296(6)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.55
_cell_volume                     2372.9(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43992
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.72
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.8629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1668 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.6499.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8824
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0277P)²+7.1154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                7773
_reflns_number_total             8824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00221a2.cif
_cod_data_source_block           a
_cod_original_cell_volume        2372.9(12)
_cod_database_code               4349727
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H,H) groups
2. Shared sites
{N7A, N7B}
{N8A, N8B}
3. Uiso/Uaniso restraints and constraints
Uanis(C18A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N7A) = Uanis(N7B)
Uanis(N8A) = Uanis(N8B)
Uanis(C10A) = Uanis(C10B)
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(C13A) = Uanis(C13B)
Uanis(C14A) = Uanis(C14B)
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B)
Uanis(C19A) = Uanis(C19B)
Uanis(C20A) = Uanis(C20B)
Uanis(C21A) = Uanis(C21B)
4. Others
 Sof(N7B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(C13B)=
 Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(N8B)=Sof(C19B)=Sof(H19B)=Sof(C18B)=Sof(H18B)=
 Sof(C17B)=Sof(C21B)=Sof(H21B)=Sof(C20B)=Sof(H20B)=Sof(C15B)=Sof(H15B)=
 Sof(C16B)=Sof(H16B)=1-FVAR(1)
 Sof(N7A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(N8A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=
 Sof(C17A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(H20A)=Sof(C15A)=Sof(H15A)=
 Sof(C16A)=Sof(H16A)=FVAR(1)
5.a Riding coordinates:
 O1W(H1WA,H1WB), N12(H12)
5.b Ternary CH refined with riding coordinates:
 C15A(H15A), C16A(H16A), C15B(H15B), C16B(H16B), C39(H39), C40(H40)
5.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N9(H9A), C6(H6), C7(H7), C8(H8), C9(H9), C11A(H11A), C13A(H13A),
 C14A(H14A), C19A(H19A), C18A(H18A), C21A(H21A), C20A(H20A), C10B(H10B),
 C11B(H11B), C13B(H13B), C14B(H14B), C19B(H19B), C18B(H18B), C21B(H21B),
 C20B(H20B), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
  C42(H42), C43(H43), C44(H44), C45(H45)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.809718(19) 0.334500(15) 0.220756(10) 0.02020(7) Uani 1 d . . . .
S1 S 0.66998(13) -0.06744(9) 0.11630(7) 0.0383(3) Uani 1 d A . . .
S2 S 0.47120(13) 0.32478(10) -0.01429(6) 0.0318(3) Uani 1 d A . . .
S3 S 0.40572(17) 0.23104(14) 0.35670(10) 0.0726(5) Uani 1 d A . . .
S4 S -0.0486(2) 0.73084(16) 0.29154(14) 0.0882(6) Uani 1 d . . . .
O1 O 0.8548(3) 0.4935(2) 0.15310(18) 0.0360(8) Uani 1 d A . . .
O1W O 0.9425(3) 0.4833(3) 0.30783(17) 0.0409(8) Uani 1 d A . . .
H1WA H 0.9546 0.5443 0.2925 0.049 Uiso 1 d . . R .
H1WB H 1.0230 0.4811 0.3281 0.049 Uiso 1 d . . R .
O2 O 0.6911(3) 0.4712(2) 0.21274(15) 0.0274(6) Uani 1 d A . . .
O3 O 0.7132(4) 0.5845(3) 0.1341(2) 0.0467(9) Uani 1 d . . . .
O4 O 1.0099(3) 0.3473(3) 0.1879(2) 0.0417(9) Uani 1 d A . . .
N1 N 0.7511(4) 0.1443(3) 0.1825(2) 0.0303(8) Uani 1 d A . . .
N2 N 0.6273(4) 0.2872(3) 0.1101(2) 0.0341(9) Uani 1 d A . . .
N3 N 0.6290(4) 0.2774(3) 0.28692(19) 0.0295(8) Uani 1 d A . . .
N4 N 0.7524(4) 0.5188(3) 0.1662(2) 0.0304(8) Uani 1 d A . . .
N5 N 1.3261(5) 0.4428(4) 0.0820(3) 0.0554(13) Uani 1 d A . . .
H5 H 1.3953 0.4631 0.0586 0.066 Uiso 1 calc . . R .
N6 N 0.1888(5) 0.8331(4) 0.3960(2) 0.0458(11) Uani 1 d . . . .
N9 N 0.3487(4) 0.0119(3) 0.22583(19) 0.0323(9) Uani 1 d . . . .
H9A H 0.4149 0.0042 0.2595 0.039 Uiso 1 calc . . R .
N10 N -0.1867(4) 0.2836(3) -0.0790(2) 0.0362(9) Uani 1 d . . . .
N11 N 0.1747(4) 0.5065(3) 0.4082(2) 0.0374(9) Uani 1 d . . . .
N12 N 0.6440(4) 0.3127(3) 0.8075(2) 0.0378(9) Uani 1 d . . . .
H12 H 0.6912 0.3065 0.8505 0.045 Uiso 1 d . . R .
C1 C 0.7194(4) 0.0567(4) 0.1554(2) 0.0280(9) Uani 1 d . . . .
C2 C 0.5637(5) 0.3030(3) 0.0583(2) 0.0273(9) Uani 1 d . . . .
C3 C 0.5371(5) 0.2585(4) 0.3167(3) 0.0328(10) Uani 1 d . . . .
C4 C 0.0812(8) 0.7783(6) 0.3543(3) 0.0626(19) Uani 1 d . . . .
C5 C 1.1112(4) 0.3790(3) 0.1548(2) 0.0272(9) Uani 1 d . . . .
C6 C 1.0998(5) 0.4321(3) 0.0939(3) 0.0334(10) Uani 1 d A . . .
H6 H 1.0150 0.4464 0.0770 0.040 Uiso 1 calc . . R .
C7 C 1.2072(6) 0.4629(4) 0.0593(3) 0.0433(12) Uani 1 d . . . .
H7 H 1.1982 0.4992 0.0185 0.052 Uiso 1 calc A . R .
C8 C 1.3429(6) 0.3926(5) 0.1396(4) 0.0581(16) Uani 1 d . . . .
H8 H 1.4290 0.3790 0.1541 0.070 Uiso 1 calc A . R .
C9 C 1.2400(5) 0.3605(4) 0.1778(3) 0.0405(12) Uani 1 d A . . .
H9 H 1.2542 0.3263 0.2191 0.049 Uiso 1 calc . . R .
N7A N 0.9313(4) 0.2568(3) 0.32323(19) 0.0286(8) Uani 0.638(4) d A 1 . .
C10A C 1.0064(17) 0.1932(14) 0.3016(5) 0.022(2) Uani 0.638(4) d A 1 . .
H10A H 1.028(7) 0.197(6) 0.254(4) 0.026 Uiso 0.638(4) d A 1 R .
C11A C 1.0514(8) 0.1281(7) 0.3467(4) 0.0224(17) Uani 0.638(4) d A 1 . .
H11A H 1.1013 0.0858 0.3313 0.027 Uiso 0.638(4) calc A 1 R .
C12A C 1.0239(7) 0.1244(5) 0.4143(4) 0.0164(14) Uani 0.638(4) d A 1 . .
C13A C 0.9573(9) 0.1914(7) 0.4346(5) 0.0241(18) Uani 0.638(4) d A 1 . .
H13A H 0.9445 0.1975 0.4819 0.029 Uiso 0.638(4) calc A 1 R .
C14A C 0.9086(18) 0.2506(9) 0.3844(8) 0.024(2) Uani 0.638(4) d A 1 . .
H14A H 0.8533 0.2895 0.3982 0.029 Uiso 0.638(4) calc A 1 R .
N8A N 1.4571(4) 0.0261(3) 0.6713(2) 0.0356(9) Uani 0.638(4) d A 1 . .
C19A C 1.436(3) 0.0098(15) 0.6038(16) 0.040(4) Uani 0.638(4) d A 1 . U
H19A H 1.5003 -0.0135 0.5841 0.049 Uiso 0.638(4) calc A 1 R .
C18A C 1.3200(10) 0.0243(8) 0.5555(5) 0.034(2) Uani 0.638(4) d A 1 . U
H18A H 1.3085 0.0104 0.5054 0.041 Uiso 0.638(4) calc A 1 R .
C17A C 1.2254(8) 0.0591(7) 0.5834(4) 0.0189(16) Uani 0.638(4) d A 1 . .
C21A C 1.2545(9) 0.0834(7) 0.6568(4) 0.0215(18) Uani 0.638(4) d A 1 . U
H21A H 1.1962 0.1127 0.6776 0.026 Uiso 0.638(4) calc A 1 R .
C20A C 1.361(3) 0.067(2) 0.6979(10) 0.026(3) Uani 0.638(4) d A 1 . .
H20A H 1.3751 0.0825 0.7480 0.031 Uiso 0.638(4) calc A 1 R .
C15A C 1.0523(6) 0.0401(5) 0.4582(3) 0.0206(11) Uani 0.638(4) d . 1 . .
H15A H 1.1257 0.0162 0.4421 0.025 Uiso 0.638(4) calc A 1 R .
C16A C 1.0868(6) 0.0627(5) 0.5399(3) 0.0209(11) Uani 0.638(4) d . 1 . .
H16A H 1.0743 0.1314 0.5552 0.025 Uiso 0.638(4) calc A 1 R .
N7B N 0.9313(4) 0.2568(3) 0.32323(19) 0.0286(8) Uani 0.362(4) d A 2 . .
C10B C 1.001(3) 0.199(3) 0.3241(12) 0.022(2) Uani 0.362(4) d A 2 . .
H10B H 1.0288 0.1886 0.2808 0.026 Uiso 0.362(4) calc A 2 R .
C11B C 1.0469(18) 0.1462(15) 0.3781(9) 0.0224(17) Uani 0.362(4) d A 2 . .
H11B H 1.1021 0.1033 0.3710 0.027 Uiso 0.362(4) calc A 2 R .
C12B C 1.0105(15) 0.1572(11) 0.4420(8) 0.0164(14) Uani 0.362(4) d A 2 . .
C13B C 0.9378(19) 0.2259(13) 0.4498(9) 0.0241(18) Uani 0.362(4) d A 2 . .
H13B H 0.9090 0.2345 0.4931 0.029 Uiso 0.362(4) calc A 2 R .
C14B C 0.908(4) 0.280(2) 0.3965(17) 0.024(2) Uani 0.362(4) d A 2 . .
H14B H 0.8708 0.3349 0.4047 0.029 Uiso 0.362(4) calc A 2 R .
N8B N 1.4571(4) 0.0261(3) 0.6713(2) 0.0356(9) Uani 0.362(4) d A 2 . .
C19B C 1.439(5) -0.016(3) 0.600(3) 0.040(4) Uani 0.362(4) d A 2 . .
H19B H 1.5020 -0.0505 0.5896 0.049 Uiso 0.362(4) calc A 2 R .
C18B C 1.341(2) -0.0116(15) 0.5474(11) 0.034(2) Uani 0.362(4) d A 2 . U
H18B H 1.3379 -0.0380 0.5002 0.041 Uiso 0.362(4) calc A 2 R .
C17B C 1.2405(19) 0.0314(13) 0.5594(8) 0.0189(16) Uani 0.362(4) d A 2 . .
C21B C 1.245(2) 0.0668(15) 0.6280(10) 0.0215(18) Uani 0.362(4) d A 2 . .
H21B H 1.1773 0.0944 0.6401 0.026 Uiso 0.362(4) calc A 2 R .
C20B C 1.369(6) 0.059(5) 0.684(2) 0.026(3) Uani 0.362(4) d A 2 . U
H20B H 1.3755 0.0815 0.7326 0.031 Uiso 0.362(4) calc A 2 R .
C15B C 1.0267(11) 0.0883(9) 0.5012(6) 0.0206(11) Uani 0.362(4) d . 2 . .
H15B H 1.0587 0.1345 0.5484 0.025 Uiso 0.362(4) calc A 2 R .
C16B C 1.1138(11) 0.0163(9) 0.4994(6) 0.0209(11) Uani 0.362(4) d . 2 . .
H16B H 1.1419 0.0146 0.4526 0.025 Uiso 0.362(4) calc A 2 R .
C22 C 0.2491(5) 0.4420(4) 0.4079(2) 0.0345(11) Uani 1 d . . . .
H22 H 0.2587 0.4152 0.3633 0.041 Uiso 1 calc . . R .
C23 C 0.3131(4) 0.4120(4) 0.4683(2) 0.0304(10) Uani 1 d . . . .
H23 H 0.3656 0.3658 0.4652 0.037 Uiso 1 calc . . R .
C24 C 0.3000(5) 0.4498(4) 0.5339(2) 0.0314(10) Uani 1 d . . . .
C25 C 0.2248(6) 0.5190(4) 0.5344(3) 0.0463(13) Uani 1 d . . . .
H25 H 0.2148 0.5484 0.5781 0.056 Uiso 1 calc . . R .
C26 C 0.1653(6) 0.5444(5) 0.4716(3) 0.0477(13) Uani 1 d . . . .
H26 H 0.1142 0.5919 0.4730 0.057 Uiso 1 calc . . R .
C27 C 0.3608(5) 0.4203(4) 0.6012(2) 0.0339(10) Uani 1 d . . . .
H27 H 0.3378 0.4442 0.6430 0.041 Uiso 1 calc . . R .
C28 C 0.4451(5) 0.3635(4) 0.6091(2) 0.0321(10) Uani 1 d . . . .
H28 H 0.4645 0.3351 0.5677 0.038 Uiso 1 calc . . R .
C29 C 0.5097(5) 0.3423(3) 0.6781(2) 0.0287(9) Uani 1 d . . . .
C30 C 0.6309(5) 0.3155(4) 0.6851(3) 0.0379(11) Uani 1 d . . . .
H30 H 0.6677 0.3062 0.6446 0.046 Uiso 1 calc . . R .
C31 C 0.6964(5) 0.3026(4) 0.7505(3) 0.0423(12) Uani 1 d . . . .
H31 H 0.7809 0.2861 0.7556 0.051 Uiso 1 calc . . R .
C32 C 0.5228(5) 0.3321(4) 0.8020(3) 0.0370(11) Uani 1 d . . . .
H32 H 0.4839 0.3345 0.8427 0.044 Uiso 1 calc . . R .
C33 C 0.4547(5) 0.3486(4) 0.7379(2) 0.0343(10) Uani 1 d . . . .
H33 H 0.3698 0.3642 0.7343 0.041 Uiso 1 calc . . R .
C34 C -0.0550(5) 0.3016(4) -0.0902(3) 0.0389(11) Uani 1 d . . . .
H34 H -0.0169 0.3564 -0.1187 0.047 Uiso 1 calc . . R .
C35 C 0.0266(5) 0.2446(4) -0.0625(3) 0.0342(10) Uani 1 d . . . .
H35 H 0.1193 0.2596 -0.0719 0.041 Uiso 1 calc . . R .
C36 C -0.0264(4) 0.1648(3) -0.0207(2) 0.0255(9) Uani 1 d . . . .
C37 C -0.1588(5) 0.1506(3) -0.0055(2) 0.0295(10) Uani 1 d . . . .
H37 H -0.1958 0.1002 0.0258 0.035 Uiso 1 calc . . R .
C38 C -0.2365(5) 0.2100(4) -0.0360(2) 0.0350(10) Uani 1 d . . . .
H38 H -0.3282 0.1983 -0.0262 0.042 Uiso 1 calc . . R .
C39 C 0.0495(4) 0.0879(3) -0.0043(2) 0.0234(9) Uani 1 d . . . .
H39 H 0.1551 0.1237 -0.0011 0.028 Uiso 1 calc . . R .
C40 C 0.0188(4) 0.0223(3) 0.0581(2) 0.0231(8) Uani 1 d . . . .
H40 H -0.0581 0.0366 0.0775 0.028 Uiso 1 calc . . R .
C41 C 0.1411(4) 0.0288(3) 0.1184(2) 0.0249(9) Uani 1 d . . . .
C42 C 0.2855(5) 0.0742(4) 0.1177(2) 0.0305(10) Uani 1 d . . . .
H42 H 0.3145 0.1125 0.0795 0.037 Uiso 1 calc . . R .
C43 C 0.3865(5) 0.0642(4) 0.1719(3) 0.0349(11) Uani 1 d . . . .
H43 H 0.4854 0.0954 0.1709 0.042 Uiso 1 calc . . R .
C44 C 0.2104(5) -0.0295(4) 0.2295(2) 0.0342(10) Uani 1 d . . . .
H44 H 0.1853 -0.0647 0.2693 0.041 Uiso 1 calc . . R .
C45 C 0.1055(5) -0.0222(4) 0.1772(2) 0.0308(10) Uani 1 d . . . .
H45 H 0.0079 -0.0517 0.1807 0.037 Uiso 1 calc . . R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Dy1 O2 51.08(9) . .
O1 Dy1 N4 25.72(10) . .
O1 Dy1 N7A 142.24(11) . .
O1W Dy1 O1 76.08(11) . .
O1W Dy1 O2 70.68(10) . .
O1W Dy1 N1 146.93(12) . .
O1W Dy1 N2 139.61(12) . .
O1W Dy1 N3 90.05(13) . .
O1W Dy1 N4 74.20(11) . .
O1W Dy1 N7A 74.79(11) . .
O2 Dy1 N4 25.62(9) . .
O2 Dy1 N7A 135.27(11) . .
O4 Dy1 O1 77.06(10) . .
O4 Dy1 O1W 88.96(13) . .
O4 Dy1 O2 127.01(10) . .
O4 Dy1 N1 81.28(12) . .
O4 Dy1 N2 104.92(14) . .
O4 Dy1 N3 156.83(12) . .
O4 Dy1 N4 102.66(11) . .
O4 Dy1 N7A 78.90(12) . .
N1 Dy1 O1 131.00(12) . .
N1 Dy1 O2 138.91(11) . .
N1 Dy1 N2 73.40(13) . .
N1 Dy1 N4 138.74(12) . .
N1 Dy1 N7A 72.35(12) . .
N2 Dy1 O1 70.67(12) . .
N2 Dy1 O2 70.76(11) . .
N2 Dy1 N4 65.85(12) . .
N2 Dy1 N7A 144.48(12) . .
N3 Dy1 O1 125.02(11) . .
N3 Dy1 O2 74.03(11) . .
N3 Dy1 N1 87.05(12) . .
N3 Dy1 N2 90.65(13) . .
N3 Dy1 N4 99.33(11) . .
N3 Dy1 N7A 78.50(12) . .
N7A Dy1 N4 148.91(11) . .
N4 O1 Dy1 96.0(2) . .
Dy1 O1W H1WA 113.4 . .
Dy1 O1W H1WB 112.3 . .
H1WA O1W H1WB 110.2 . .
N4 O2 Dy1 95.4(2) . .
C5 O4 Dy1 158.4(3) . .
C1 N1 Dy1 171.1(3) . .
C2 N2 Dy1 156.2(3) . .
C3 N3 Dy1 172.7(4) . .
O1 N4 Dy1 58.30(18) . .
O2 N4 Dy1 59.03(18) . .
O2 N4 O1 116.4(3) . .
O3 N4 Dy1 169.7(3) . .
O3 N4 O1 121.6(4) . .
O3 N4 O2 121.9(4) . .
C7 N5 H5 119.3 . .
C7 N5 C8 121.5(4) . .
C8 N5 H5 119.3 . .
C43 N9 H9A 119.8 . .
C43 N9 C44 120.4(4) . .
C44 N9 H9A 119.8 . .
C38 N10 C34 118.1(4) . .
C22 N11 C26 116.8(4) . .
C31 N12 H12 119.4 . .
C31 N12 C32 121.2(4) . .
C32 N12 H12 119.4 . .
N1 C1 S1 178.4(4) . .
N2 C2 S2 178.9(4) . .
N3 C3 S3 178.7(5) . .
N6 C4 S4 166.8(6) . .
O4 C5 C6 122.2(4) . .
O4 C5 C9 120.8(4) . .
C6 C5 C9 117.1(4) . .
C5 C6 H6 119.6 . .
C7 C6 C5 120.9(5) . .
C7 C6 H6 119.6 . .
N5 C7 C6 120.3(5) . .
N5 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
N5 C8 H8 119.2 . .
N5 C8 C9 121.6(5) . .
C9 C8 H8 119.2 . .
C5 C9 H9 120.6 . .
C8 C9 C5 118.7(5) . .
C8 C9 H9 120.6 . .
C10A N7A Dy1 114.3(5) . .
C14A N7A Dy1 127.5(7) . .
C14A N7A C10A 116.6(8) . .
N7A C10A H10A 119(4) . .
C11A C10A N7A 121.0(6) . .
C11A C10A H10A 120(4) . .
C10A C11A H11A 119.9 . .
C10A C11A C12A 120.1(8) . .
C12A C11A H11A 119.9 . .
C11A C12A C15A 119.2(6) . .
C13A C12A C11A 117.0(7) . .
C13A C12A C15A 123.4(7) . .
C12A C13A H13A 120.5 . .
C12A C13A C14A 119.1(8) . .
C14A C13A H13A 120.5 . .
N7A C14A C13A 125.9(10) . .
N7A C14A H14A 117.1 . .
C13A C14A H14A 117.1 . .
C19A N8A C20A 115.4(14) . .
N8A C19A H19A 117.9 . .
N8A C19A C18A 124.3(18) . .
C18A C19A H19A 117.9 . .
C19A C18A H18A 120.8 . .
C17A C18A C19A 118.4(13) . .
C17A C18A H18A 120.8 . .
C18A C17A C16A 124.4(8) . .
C21A C17A C18A 117.1(8) . .
C21A C17A C16A 118.3(7) . .
C17A C21A H21A 119.4 . .
C20A C21A C17A 121.1(11) . .
C20A C21A H21A 119.4 . .
N8A C20A H20A 118.3 . .
C21A C20A N8A 123.4(13) . .
C21A C20A H20A 118.3 . .
C12A C15A H15A 110.3 . .
C12A C15A C16A 119.5(6) . .
C12A C15A C16A 114.9(5) . 2_756
C16A C15A H15A 110.3 . .
C16A C15A H15A 110.3 2_756 .
C16A C15A C16A 89.9(4) . 2_756
C17A C16A C15A 120.1(6) . .
C17A C16A C15A 114.0(5) . 2_756
C17A C16A H16A 110.4 . .
C15A C16A C15A 90.1(5) . 2_756
C15A C16A H16A 110.4 2_756 .
C15A C16A H16A 110.4 . .
H10A C10B H10B 11.3 . .
C11B C10B H10A 126(4) . .
C11B C10B H10B 114.9 . .
C10B C11B H11B 120.9 . .
C12B C11B C10B 118.2(17) . .
C12B C11B H11B 120.9 . .
C11B C12B C13B 117.7(14) . .
C11B C12B C15B 124.5(15) . .
C13B C12B C15B 117.2(14) . .
C12B C13B H13B 120.2 . .
C14B C13B C12B 119.7(17) . .
C14B C13B H13B 120.2 . .
C13B C14B H14B 118.9 . .
C18B C19B H19B 118.1 . .
C19B C18B H18B 119.5 . .
C19B C18B C17B 121(3) . .
C17B C18B H18B 119.5 . .
C18B C17B C16B 118.5(15) . .
C21B C17B C18B 118.1(17) . .
C21B C17B C16B 122.1(15) . .
C17B C21B H21B 122.4 . .
C17B C21B C20B 115(2) . .
C20B C21B H21B 122.4 . .
C21B C20B H20B 117.7 . .
C12B C15B H15B 109.8 . .
C12B C15B C16B 115.0(9) . 2_756
C16B C15B C12B 120.8(10) . .
C16B C15B H15B 109.8 2_756 .
C16B C15B H15B 109.8 . .
C16B C15B C16B 90.2(8) . 2_756
C17B C16B C15B 114.7(10) . 2_756
C17B C16B C15B 120.4(10) . .
C17B C16B H16B 110.1 . .
C15B C16B C15B 89.8(8) . 2_756
C15B C16B H16B 110.1 2_756 .
C15B C16B H16B 110.1 . .
N11 C22 H22 118.2 . .
N11 C22 C23 123.7(4) . .
C23 C22 H22 118.2 . .
C22 C23 H23 120.4 . .
C22 C23 C24 119.1(4) . .
C24 C23 H23 120.4 . .
C23 C24 C25 117.2(4) . .
C23 C24 C27 123.4(4) . .
C25 C24 C27 119.5(4) . .
C24 C25 H25 120.3 . .
C26 C25 C24 119.5(5) . .
C26 C25 H25 120.3 . .
N11 C26 C25 123.7(5) . .
N11 C26 H26 118.1 . .
C25 C26 H26 118.1 . .
C24 C27 H27 117.1 . .
C28 C27 C24 125.7(4) . .
C28 C27 H27 117.1 . .
C27 C28 H28 118.4 . .
C27 C28 C29 123.3(4) . .
C29 C28 H28 118.4 . .
C30 C29 C28 119.4(4) . .
C30 C29 C33 118.3(4) . .
C33 C29 C28 122.2(4) . .
C29 C30 H30 120.4 . .
C31 C30 C29 119.3(4) . .
C31 C30 H30 120.4 . .
N12 C31 C30 121.1(4) . .
N12 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
N12 C32 H32 119.9 . .
N12 C32 C33 120.1(4) . .
C33 C32 H32 119.9 . .
C29 C33 H33 120.1 . .
C32 C33 C29 119.9(4) . .
C32 C33 H33 120.1 . .
N10 C34 H34 118.6 . .
N10 C34 C35 122.8(4) . .
C35 C34 H34 118.6 . .
C34 C35 H35 120.2 . .
C34 C35 C36 119.7(4) . .
C36 C35 H35 120.2 . .
C35 C36 C37 117.6(4) . .
C35 C36 C39 118.3(4) . .
C37 C36 C39 123.4(4) . .
C36 C37 H37 120.2 . .
C38 C37 C36 119.7(4) . .
C38 C37 H37 120.2 . .
N10 C38 C37 122.0(4) . .
N10 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C36 C39 H39 111.5 . .
C36 C39 C40 113.0(3) . 2
C36 C39 C40 117.6(3) . .
C40 C39 H39 111.5 . .
C40 C39 H39 111.5 2 .
C40 C39 C40 89.9(3) . 2
C39 C40 C39 90.1(3) . 2
C39 C40 H40 109.9 . .
C39 C40 H40 109.9 2 .
C41 C40 C39 119.9(3) . .
C41 C40 C39 115.7(3) . 2
C41 C40 H40 109.9 . .
C42 C41 C40 125.2(4) . .
C42 C41 C45 117.3(4) . .
C45 C41 C40 117.2(4) . .
C41 C42 H42 119.9 . .
C43 C42 C41 120.1(4) . .
C43 C42 H42 119.9 . .
N9 C43 C42 121.0(4) . .
N9 C43 H43 119.5 . .
C42 C43 H43 119.5 . .
N9 C44 H44 119.4 . .
N9 C44 C45 121.2(4) . .
C45 C44 H44 119.4 . .
C41 C45 H45 120.1 . .
C44 C45 C41 119.9(4) . .
C44 C45 H45 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.485(3) .
Dy1 O1W 2.335(3) .
Dy1 O2 2.501(3) .
Dy1 O4 2.205(3) .
Dy1 N1 2.413(4) .
Dy1 N2 2.436(4) .
Dy1 N3 2.370(3) .
Dy1 N4 2.905(3) .
Dy1 N7A 2.583(3) .
S1 C1 1.633(5) .
S2 C2 1.631(4) .
S3 C3 1.614(5) .
S4 C4 1.528(8) .
O1 N4 1.267(4) .
O1W H1WA 0.8498 .
O1W H1WB 0.8500 .
O2 N4 1.262(4) .
O3 N4 1.226(4) .
O4 C5 1.274(5) .
N1 C1 1.155(6) .
N2 C2 1.155(5) .
N3 C3 1.152(5) .
N5 H5 0.8800 .
N5 C7 1.329(7) .
N5 C8 1.338(8) .
N6 C4 1.193(8) .
N9 H9A 0.8800 .
N9 C43 1.323(6) .
N9 C44 1.338(6) .
N10 C34 1.341(6) .
N10 C38 1.339(6) .
N11 C22 1.327(6) .
N11 C26 1.330(7) .
N12 H12 0.8999 .
N12 C31 1.333(6) .
N12 C32 1.333(6) .
C5 C6 1.407(6) .
C5 C9 1.413(6) .
C6 H6 0.9500 .
C6 C7 1.343(6) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C8 C9 1.355(7) .
C9 H9 0.9500 .
N7A C10A 1.417(15) .
N7A C14A 1.247(16) .
C10A H10A 0.99(8) .
C10A C11A 1.383(17) .
C11A H11A 0.9500 .
C11A C12A 1.387(10) .
C12A C13A 1.374(11) .
C12A C15A 1.510(9) .
C13A H13A 0.9500 .
C13A C14A 1.402(19) .
C14A H14A 0.9500 .
N8A C19A 1.27(3) .
N8A C20A 1.43(2) .
C19A H19A 0.9500 .
C19A C18A 1.43(3) .
C18A H18A 0.9500 .
C18A C17A 1.386(11) .
C17A C21A 1.386(9) .
C17A C16A 1.517(10) .
C21A H21A 0.9500 .
C21A C20A 1.31(3) .
C20A H20A 0.9500 .
C15A H15A 1.0000 .
C15A C16A 1.538(9) .
C15A C16A 1.591(8) 2_756
C16A C15A 1.591(8) 2_756
C16A H16A 1.0000 .
C10B H10B 0.9500 .
C10B C11B 1.38(4) .
C11B H11B 0.9500 .
C11B C12B 1.370(19) .
C12B C13B 1.380(18) .
C12B C15B 1.518(18) .
C13B H13B 0.9500 .
C13B C14B 1.33(4) .
C14B H14B 0.9500 .
C19B H19B 0.9500 .
C19B C18B 1.30(6) .
C18B H18B 0.9500 .
C18B C17B 1.38(2) .
C17B C21B 1.368(19) .
C17B C16B 1.51(2) .
C21B H21B 0.9500 .
C21B C20B 1.54(6) .
C20B H20B 0.9500 .
C15B H15B 1.0000 .
C15B C16B 1.517(15) .
C15B C16B 1.602(14) 2_756
C16B C15B 1.602(14) 2_756
C16B H16B 1.0000 .
C22 H22 0.9500 .
C22 C23 1.372(6) .
C23 H23 0.9500 .
C23 C24 1.385(6) .
C24 C25 1.386(7) .
C24 C27 1.462(6) .
C25 H25 0.9500 .
C25 C26 1.362(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C27 C28 1.320(6) .
C28 H28 0.9500 .
C28 C29 1.456(6) .
C29 C30 1.386(6) .
C29 C33 1.387(6) .
C30 H30 0.9500 .
C30 C31 1.359(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C32 C33 1.365(6) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C34 C35 1.364(7) .
C35 H35 0.9500 .
C35 C36 1.383(6) .
C36 C37 1.386(6) .
C36 C39 1.493(6) .
C37 H37 0.9500 .
C37 C38 1.378(6) .
C38 H38 0.9500 .
C39 H39 1.0000 .
C39 C40 1.595(6) 2
C39 C40 1.537(5) .
C40 C39 1.595(6) 2
C40 H40 1.0000 .
C40 C41 1.508(5) .
C41 C42 1.383(6) .
C41 C45 1.393(6) .
C42 H42 0.9500 .
C42 C43 1.368(6) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C44 C45 1.357(6) .
C45 H45 0.9500 .
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 O1 N4 O2 10.7(4) . .
Dy1 O1 N4 O3 -167.8(4) . .
Dy1 O2 N4 O1 -10.6(4) . .
Dy1 O2 N4 O3 167.9(4) . .
Dy1 O4 C5 C6 -15.7(12) . .
Dy1 O4 C5 C9 165.2(7) . .
Dy1 N1 C1 S1 -68(16) . .
Dy1 N2 C2 S2 -112(22) . .
Dy1 N3 C3 S3 75(21) . .
Dy1 N7A C10A C11A -166.5(10) . .
Dy1 N7A C14A C13A 168.2(9) . .
O1 Dy1 O2 N4 6.2(2) . .
O1 Dy1 O4 C5 -11.5(9) . .
O1 Dy1 N1 C1 -14(2) . .
O1 Dy1 N2 C2 -10.5(8) . .
O1 Dy1 N3 C3 2(3) . .
O1 Dy1 N4 O2 -168.8(4) . .
O1 Dy1 N4 O3 92.8(17) . .
O1 Dy1 N7A C10A -88.3(8) . .
O1 Dy1 N7A C14A 106.9(8) . .
O1W Dy1 O1 N4 -82.4(3) . .
O1W Dy1 O2 N4 93.7(2) . .
O1W Dy1 O4 C5 -87.4(9) . .
O1W Dy1 N1 C1 -153(2) . .
O1W Dy1 N2 C2 25.8(10) . .
O1W Dy1 N3 C3 74(3) . .
O1W Dy1 N4 O1 90.7(3) . .
O1W Dy1 N4 O2 -78.2(2) . .
O1W Dy1 N4 O3 -176.6(16) . .
O1W Dy1 N7A C10A -129.0(8) . .
O1W Dy1 N7A C14A 66.2(8) . .
O2 Dy1 O1 N4 -6.2(2) . .
O2 Dy1 O4 C5 -22.8(10) . .
O2 Dy1 N1 C1 60(2) . .
O2 Dy1 N2 C2 43.9(8) . .
O2 Dy1 N3 C3 5(3) . .
O2 Dy1 N4 O1 168.8(4) . .
O2 Dy1 N4 O3 -98.4(16) . .
O2 Dy1 N7A C10A -169.4(7) . .
O2 Dy1 N7A C14A 25.8(8) . .
O4 Dy1 O1 N4 -174.6(3) . .
O4 Dy1 O2 N4 20.4(3) . .
O4 Dy1 N1 C1 -78(2) . .
O4 Dy1 N2 C2 -80.7(9) . .
O4 Dy1 N3 C3 162(3) . .
O4 Dy1 N4 O1 5.4(3) . .
O4 Dy1 N4 O2 -163.4(2) . .
O4 Dy1 N4 O3 98.2(16) . .
O4 Dy1 N7A C10A -37.1(8) . .
O4 Dy1 N7A C14A 158.1(8) . .
O4 C5 C6 C7 -178.8(4) . .
O4 C5 C9 C8 177.9(5) . .
N1 Dy1 O1 N4 119.4(3) . .
N1 Dy1 O2 N4 -104.7(3) . .
N1 Dy1 O4 C5 124.3(9) . .
N1 Dy1 N2 C2 -156.6(9) . .
N1 Dy1 N3 C3 -138(3) . .
N1 Dy1 N4 O1 -85.7(3) . .
N1 Dy1 N4 O2 105.4(3) . .
N1 Dy1 N4 O3 7.0(17) . .
N1 Dy1 N7A C10A 47.2(8) . .
N1 Dy1 N7A C14A -117.6(8) . .
N2 Dy1 O1 N4 74.3(3) . .
N2 Dy1 O2 N4 -74.1(2) . .
N2 Dy1 O4 C5 54.1(9) . .
N2 Dy1 N1 C1 30(2) . .
N2 Dy1 N3 C3 -65(3) . .
N2 Dy1 N4 O1 -95.4(3) . .
N2 Dy1 N4 O2 95.7(2) . .
N2 Dy1 N4 O3 -2.7(16) . .
N2 Dy1 N7A C10A 63.1(8) . .
N2 Dy1 N7A C14A -101.7(8) . .
N3 Dy1 O1 N4 -2.3(3) . .
N3 Dy1 O2 N4 -170.5(3) . .
N3 Dy1 O4 C5 -175.1(8) . .
N3 Dy1 N1 C1 122(2) . .
N3 Dy1 N2 C2 116.7(9) . .
N3 Dy1 N4 O1 178.1(2) . .
N3 Dy1 N4 O2 9.2(2) . .
N3 Dy1 N4 O3 -89.2(16) . .
N3 Dy1 N7A C10A 137.8(8) . .
N3 Dy1 N7A C14A -27.0(8) . .
N4 Dy1 O4 C5 -13.9(9) . .
N4 Dy1 N1 C1 21(2) . .
N4 Dy1 N2 C2 16.8(8) . .
N4 Dy1 N3 C3 0(3) . .
N4 Dy1 N7A C10A -133.2(8) . .
N4 Dy1 N7A C14A 62.0(8) . .
N5 C8 C9 C5 1.4(9) . .
N9 C44 C45 C41 0.3(7) . .
N10 C34 C35 C36 -0.3(8) . .
N11 C22 C23 C24 0.3(7) . .
N12 C32 C33 C29 1.6(7) . .
C5 C6 C7 N5 0.5(7) . .
C6 C5 C9 C8 -1.3(7) . .
C7 N5 C8 C9 -0.5(9) . .
C8 N5 C7 C6 -0.4(8) . .
C9 C5 C6 C7 0.4(7) . .
N7A Dy1 O1 N4 -122.8(3) . .
N7A Dy1 O2 N4 135.2(2) . .
N7A Dy1 O4 C5 -162.1(9) . .
N7A Dy1 N1 C1 -159(2) . .
N7A Dy1 N2 C2 -172.4(8) . .
N7A Dy1 N3 C3 149(3) . .
N7A Dy1 N4 O1 94.9(3) . .
N7A Dy1 N4 O2 -74.0(3) . .
N7A Dy1 N4 O3 -172.4(15) . .
N7A C10A C11A C12A -0.3(18) . .
C10A N7A C14A C13A 3.7(18) . .
C10A C11A C12A C13A -3.0(13) . .
C10A C11A C12A C15A 170.3(10) . .
C11A C12A C13A C14A 6.2(13) . .
C11A C12A C15A C16A -101.4(7) . 2_756
C11A C12A C15A C16A 153.4(6) . .
C12A C13A C14A N7A -7.1(18) . .
C12A C15A C16A C17A -123.1(7) . .
C12A C15A C16A C15A 118.8(6) . 2_756
C13A C12A C15A C16A -33.8(9) . .
C13A C12A C15A C16A 71.3(9) . 2_756
C14A N7A C10A C11A 0.0(18) . .
N8A C19A C18A C17A 0(2) . .
C19A N8A C20A C21A 2(3) . .
C19A C18A C17A C21A 3.6(16) . .
C19A C18A C17A C16A -170.9(12) . .
C18A C17A C21A C20A -5(2) . .
C18A C17A C16A C15A -7.6(11) . .
C18A C17A C16A C15A 97.4(9) . 2_756
C17A C21A C20A N8A 2(3) . .
C21A C17A C16A C15A -77.0(9) . 2_756
C21A C17A C16A C15A 178.0(7) . .
C20A N8A C19A C18A -3(3) . .
C15A C12A C13A C14A -166.7(9) . .
C16A C17A C21A C20A 170.1(16) . .
C16A C15A C16A C17A 118.0(7) 2_756 .
C16A C15A C16A C15A 0.0 2_756 2_756
C10B C11B C12B C13B -4(3) . .
C10B C11B C12B C15B 167.6(19) . .
C11B C12B C13B C14B -1(3) . .
C11B C12B C15B C16B -93.7(16) . 2_756
C11B C12B C15B C16B 12.7(19) . .
C12B C15B C16B C17B 121.5(13) . .
C12B C15B C16B C15B -119.6(12) . 2_756
C13B C12B C15B C16B -175.8(12) . .
C13B C12B C15B C16B 77.8(16) . 2_756
C19B C18B C17B C21B -1(3) . .
C19B C18B C17B C16B -169(3) . .
C18B C17B C21B C20B 3(3) . .
C18B C17B C16B C15B 93.2(17) . 2_756
C18B C17B C16B C15B -161.5(14) . .
C21B C17B C16B C15B 31(2) . .
C21B C17B C16B C15B -73.9(19) . 2_756
C15B C12B C13B C14B -173.3(19) . .
C16B C17B C21B C20B 170(3) . .
C16B C15B C16B C17B -118.9(13) 2_756 .
C16B C15B C16B C15B 0.0 2_756 2_756
C22 N11 C26 C25 -1.3(8) . .
C22 C23 C24 C25 -1.6(6) . .
C22 C23 C24 C27 178.4(4) . .
C23 C24 C25 C26 1.5(8) . .
C23 C24 C27 C28 6.4(7) . .
C24 C25 C26 N11 0.0(9) . .
C24 C27 C28 C29 176.1(4) . .
C25 C24 C27 C28 -173.6(5) . .
C26 N11 C22 C23 1.2(7) . .
C27 C24 C25 C26 -178.5(5) . .
C27 C28 C29 C30 -158.5(5) . .
C27 C28 C29 C33 21.1(7) . .
C28 C29 C30 C31 175.8(4) . .
C28 C29 C33 C32 -177.4(4) . .
C29 C30 C31 N12 1.6(8) . .
C30 C29 C33 C32 2.2(7) . .
C31 N12 C32 C33 -4.0(7) . .
C32 N12 C31 C30 2.4(8) . .
C33 C29 C30 C31 -3.8(7) . .
C34 N10 C38 C37 -2.3(7) . .
C34 C35 C36 C37 -3.6(7) . .
C34 C35 C36 C39 166.9(4) . .
C35 C36 C37 C38 4.4(6) . .
C35 C36 C39 C40 162.8(4) . .
C35 C36 C39 C40 -94.5(4) . 2
C36 C37 C38 N10 -1.6(7) . .
C36 C39 C40 C39 116.1(4) . 2
C36 C39 C40 C41 -123.7(4) . .
C37 C36 C39 C40 -27.4(6) . .
C37 C36 C39 C40 75.3(5) . 2
C38 N10 C34 C35 3.3(7) . .
C39 C36 C37 C38 -165.5(4) . .
C39 C40 C41 C42 94.0(5) 2 .
C39 C40 C41 C42 -12.2(6) . .
C39 C40 C41 C45 -81.0(5) 2 .
C39 C40 C41 C45 172.8(4) . .
C40 C39 C40 C39 0.0 2 2
C40 C39 C40 C41 120.1(4) 2 .
C40 C41 C42 C43 -172.3(4) . .
C40 C41 C45 C44 172.7(4) . .
C41 C42 C43 N9 -0.3(7) . .
C42 C41 C45 C44 -2.7(7) . .
C43 N9 C44 C45 2.2(7) . .
C44 N9 C43 C42 -2.2(7) . .
C45 C41 C42 C43 2.7(6) . .
