#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:21:30 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059571.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_7059571
loop_
_publ_author_name
'Wang, Wen-Min'
'Hu, Xin-Yan'
'Yang, Yang'
'Zhao, Jia-Qi'
'Zhang, Ya-Xin'
'Kang, Xiao-Min'
'Wu, Zhi-Lei'
_publ_section_title
;
 Modulation of magnetic relaxation behaviors via replacing coordinated
 solvents in a series of linear tetranuclear Dy4 complexes
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8494
_journal_page_last               8502
_journal_paper_doi               10.1039/D0NJ01830A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C126 H106 Dy4 N6 O22, 2(C4 H10 O)'
_chemical_formula_sum            'C134 H126 Dy4 N6 O24'
_chemical_formula_weight         2854.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-03 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                96.483(3)
_cell_angle_beta                 111.337(2)
_cell_angle_gamma                113.055(3)
_cell_formula_units_Z            1
_cell_length_a                   14.6270(8)
_cell_length_b                   15.2556(9)
_cell_length_c                   16.3344(10)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.36
_cell_volume                     2982.0(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46229
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.355
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0794 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8165.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.565
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         11707
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8195
_reflns_number_total             11707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01830a2.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 7059569--7059572.cif.

 Adding full bibliography for 7059569--7059572.cif.
;
_cod_database_code               7059571
_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_max   0.716
_shelx_estimated_absorpt_t_min   0.557
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O11-H11
 0.87 with sigma of 0.01
 O4-H4
 0.87 with sigma of 0.01
 C60-H11
 1.904349 with sigma of 0.02
 Dy1-H11
 2.861435 with sigma of 0.02
 C14-H4
 1.896009 with sigma of 0.02
 Dy2-H4
 2.95529 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C65(H65A,H65B), C14(H14A,H14B), C64(H64A,H64B), C66(H66A,
 H66B), C62(H62A,H62B), C61(H61A,H61B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C29(H29), C5(H5), C19(H19), C11(H11A), C12(H12), C34(H34),
 C17(H17), C4(H4A), C49(H49), C55(H55), C56(H56), C48(H48), C27(H27), C25(H25),
 C47(H47), C37(H37), C28(H28), C22(H22), C59(H59), C52(H52), C40(H40), C3(H3),
 C46(H46), C30(H30), C57(H57), C42(H42), C45(H45), C15(H15), C41(H41), C33(H33),
  C44(H44), C43(H43), C58(H58), C32(H32), C18(H18), C26(H26), C31(H31), C16(H16)
3.c Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C67(H67A,H67B,H67C)
3.d Idealised tetrahedral OH refined as rotating group:
 O12(H12A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.37009(2) 0.88134(2) 0.92605(2) 0.01515(8) Uani 1 1 d D . . . .
Dy2 Dy 0.25301(2) 0.68670(2) 0.69636(2) 0.01768(8) Uani 1 1 d D . . . .
O9 O 0.3673(3) 0.7021(3) 0.6267(3) 0.0275(10) Uani 1 1 d . . . . .
O2 O 0.4841(3) 0.9774(3) 1.0737(2) 0.0163(8) Uani 1 1 d . . . . .
O1 O 0.6267(3) 1.1460(3) 1.2163(2) 0.0171(8) Uani 1 1 d . . . . .
O6 O 0.2990(3) 0.9850(3) 0.8665(3) 0.0311(10) Uani 1 1 d . . . . .
O10 O 0.3676(3) 0.6165(3) 0.7632(3) 0.0290(10) Uani 1 1 d . . . . .
O7 O 0.1936(3) 0.7475(3) 0.5747(3) 0.0235(9) Uani 1 1 d . . . . .
O11 O 0.5295(4) 0.8444(4) 0.9771(3) 0.0366(11) Uani 1 1 d D . . . .
H11 H 0.579(2) 0.891(3) 1.030(2) 0.055 Uiso 1 1 d DR . . . .
N1 N 0.3395(4) 0.7669(3) 1.0209(3) 0.0176(10) Uani 1 1 d . . . . .
O5 O 0.2085(3) 0.8489(3) 0.9392(3) 0.0310(10) Uani 1 1 d . . . . .
O4 O 0.1381(4) 0.5341(3) 0.5750(3) 0.0292(10) Uani 1 1 d D . . . .
H4 H 0.136(5) 0.5278(16) 0.5198(15) 0.044 Uiso 1 1 d DR . . . .
O8 O 0.0828(3) 0.6878(3) 0.6761(3) 0.0253(10) Uani 1 1 d . . . . .
N2 N 0.2727(4) 0.6640(3) 0.9748(3) 0.0203(11) Uani 1 1 d . . . . .
C8 C 0.2454(4) 0.6470(4) 0.8879(4) 0.0179(12) Uani 1 1 d . . . . .
N3 N 0.1578(4) 0.5331(3) 0.7384(3) 0.0197(10) Uani 1 1 d . . . . .
O12 O -0.0935(4) 0.4885(3) 0.5970(3) 0.0358(11) Uani 1 1 d . . . . .
H12A H -0.041396 0.544728 0.632258 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.1799(5) 0.5417(4) 0.8267(4) 0.0182(12) Uani 1 1 d . . . . .
C10 C 0.1505(5) 0.4593(4) 0.8593(4) 0.0252(14) Uani 1 1 d . . . . .
H10 H 0.167584 0.467776 0.922513 0.030 Uiso 1 1 calc R . . . .
C2 C 0.5644(4) 1.0639(4) 1.2322(4) 0.0147(11) Uani 1 1 d . . . . .
C7 C 0.3650(5) 0.7884(4) 1.1083(4) 0.0211(13) Uani 1 1 d . . . . .
H7 H 0.336022 0.734009 1.130461 0.025 Uiso 1 1 calc R . . . .
C13 C 0.1070(5) 0.4417(4) 0.6787(4) 0.0249(14) Uani 1 1 d . . . . .
C29 C 0.2865(7) 1.1191(6) 0.7695(6) 0.056(2) Uani 1 1 d . . . . .
H29 H 0.355685 1.119890 0.801682 0.067 Uiso 1 1 calc R . . . .
C5 C 0.4405(5) 0.8902(4) 1.2636(4) 0.0252(14) Uani 1 1 d . . . . .
H5 H 0.400398 0.830853 1.275091 0.030 Uiso 1 1 calc R . . . .
C36 C 0.1513(5) 0.8056(4) 0.5634(4) 0.0224(13) Uani 1 1 d . . . . .
C6 C 0.4331(5) 0.8867(4) 1.1754(4) 0.0197(12) Uani 1 1 d . . . . .
C19 C -0.0230(6) 0.8697(6) 0.9541(6) 0.050(2) Uani 1 1 d . . . . .
H19 H -0.015621 0.928856 0.937280 0.060 Uiso 1 1 calc R . . . .
C11 C 0.0959(5) 0.3651(4) 0.7977(4) 0.0310(15) Uani 1 1 d . . . . .
H11A H 0.073370 0.307361 0.817465 0.037 Uiso 1 1 calc R . . . .
C1 C 0.4925(4) 0.9746(4) 1.1581(4) 0.0175(12) Uani 1 1 d . . . . .
C12 C 0.0748(5) 0.3562(4) 0.7069(4) 0.0304(15) Uani 1 1 d . . . . .
H12 H 0.038382 0.292084 0.663625 0.037 Uiso 1 1 calc R . . . .
C34 C 0.1790(6) 0.9646(6) 0.5205(6) 0.050(2) Uani 1 1 d . . . . .
H34 H 0.157540 0.984492 0.564741 0.060 Uiso 1 1 calc R . . . .
C20 C 0.0462(5) 0.8295(5) 0.9483(5) 0.0356(16) Uani 1 1 d . . . . .
C17 C -0.1195(7) 0.7357(8) 1.0019(7) 0.073(3) Uani 1 1 d . . . . .
H17 H -0.178678 0.702267 1.016800 0.088 Uiso 1 1 calc R . . . .
C4 C 0.5049(5) 0.9785(4) 1.3337(4) 0.0270(15) Uani 1 1 d . . . . .
H4A H 0.506273 0.980489 1.392503 0.032 Uiso 1 1 calc R . . . .
C49 C 0.4826(5) 0.7641(5) 0.5219(5) 0.0353(16) Uani 1 1 d . . . . .
H49 H 0.485275 0.817688 0.560234 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2068(5) 0.9877(4) 0.8367(4) 0.0249(14) Uani 1 1 d . . . . .
C55 C 0.5676(6) 0.5265(6) 0.8161(5) 0.0438(19) Uani 1 1 d . . . . .
H55 H 0.612620 0.564888 0.790558 0.053 Uiso 1 1 calc R . . . .
C56 C 0.6023(7) 0.4712(6) 0.8694(5) 0.048(2) Uani 1 1 d . . . . .
H56 H 0.670560 0.471543 0.879055 0.058 Uiso 1 1 calc R . . . .
C38 C 0.0378(5) 0.7404(5) 0.6429(4) 0.0256(14) Uani 1 1 d . . . . .
C24 C 0.1933(5) 1.0543(5) 0.7771(4) 0.0291(15) Uani 1 1 d . . . . .
C51 C 0.4203(5) 0.6562(4) 0.6144(4) 0.0256(14) Uani 1 1 d . . . . .
C48 C 0.5079(6) 0.7767(6) 0.4484(5) 0.0450(19) Uani 1 1 d . . . . .
H48 H 0.530379 0.840135 0.437925 0.054 Uiso 1 1 calc R . . . .
C54 C 0.4686(5) 0.5262(5) 0.7997(4) 0.0301(15) Uani 1 1 d . . . . .
C53 C 0.4256(5) 0.5828(5) 0.7412(4) 0.0280(14) Uani 1 1 d . . . . .
C27 C 0.1817(7) 1.1841(6) 0.6699(6) 0.053(2) Uani 1 1 d . . . . .
H27 H 0.177033 1.228082 0.633587 0.063 Uiso 1 1 calc R . . . .
C25 C 0.0970(6) 1.0560(6) 0.7296(6) 0.054(2) Uani 1 1 d . . . . .
H25 H 0.031436 1.011294 0.731658 0.065 Uiso 1 1 calc R . . . .
C47 C 0.5012(7) 0.6993(7) 0.3910(5) 0.052(2) Uani 1 1 d . . . . .
H47 H 0.517198 0.708818 0.340296 0.062 Uiso 1 1 calc R . . . .
C60 C 0.5797(6) 0.7925(6) 0.9496(5) 0.047(2) Uani 1 1 d D . . . .
H60A H 0.528705 0.720020 0.929530 0.056 Uiso 1 1 calc R . . . .
H60B H 0.648196 0.806105 1.003740 0.056 Uiso 1 1 calc R . . . .
C37 C 0.0758(5) 0.8066(4) 0.5963(4) 0.0225(13) Uani 1 1 d . . . . .
H37 H 0.049329 0.854199 0.586698 0.027 Uiso 1 1 calc R . . . .
C28 C 0.2793(8) 1.1822(7) 0.7155(7) 0.067(3) Uani 1 1 d . . . . .
H28 H 0.343371 1.224704 0.710197 0.080 Uiso 1 1 calc R . . . .
C50 C 0.4532(5) 0.6720(5) 0.5383(4) 0.0306(15) Uani 1 1 d . . . . .
C35 C 0.1801(5) 0.8725(5) 0.5067(5) 0.0323(16) Uani 1 1 d . . . . .
C22 C 0.1233(5) 0.9361(5) 0.8599(4) 0.0294(15) Uani 1 1 d . . . . .
H22 H 0.057445 0.942961 0.837091 0.035 Uiso 1 1 calc R . . . .
C59 C 0.4056(6) 0.4697(6) 0.8392(6) 0.053(2) Uani 1 1 d . . . . .
H59 H 0.337287 0.469115 0.829676 0.064 Uiso 1 1 calc R . . . .
C65 C -0.1171(6) 0.4506(6) 0.7302(5) 0.0453(19) Uani 1 1 d . . . . .
H65A H -0.088856 0.401378 0.729260 0.054 Uiso 1 1 calc R . . . .
H65B H -0.052038 0.516865 0.766688 0.054 Uiso 1 1 calc R . . . .
C52 C 0.4482(5) 0.5963(5) 0.6661(4) 0.0296(15) Uani 1 1 d . . . . .
H52 H 0.484550 0.562744 0.649523 0.036 Uiso 1 1 calc R . . . .
C21 C 0.1326(5) 0.8737(5) 0.9164(4) 0.0288(14) Uani 1 1 d . . . . .
C39 C -0.0632(5) 0.7282(5) 0.6545(4) 0.0276(14) Uani 1 1 d . . . . .
C40 C -0.0779(5) 0.6982(5) 0.7276(5) 0.0349(16) Uani 1 1 d . . . . .
H40 H -0.024450 0.683908 0.769380 0.042 Uiso 1 1 calc R . . . .
C3 C 0.5681(5) 1.0651(4) 1.3188(4) 0.0226(13) Uani 1 1 d . . . . .
H3 H 0.614193 1.125475 1.368033 0.027 Uiso 1 1 calc R . . . .
C46 C 0.4714(7) 0.6087(7) 0.4066(5) 0.058(2) Uani 1 1 d . . . . .
H46 H 0.466427 0.555038 0.366463 0.070 Uiso 1 1 calc R . . . .
C30 C 0.2130(6) 0.8446(6) 0.4428(5) 0.0434(19) Uani 1 1 d . . . . .
H30 H 0.216275 0.783374 0.435154 0.052 Uiso 1 1 calc R . . . .
C14 C 0.0920(5) 0.4362(4) 0.5827(4) 0.0274(14) Uani 1 1 d D . . . .
H14A H 0.129258 0.399841 0.566682 0.033 Uiso 1 1 calc R . . . .
H14B H 0.011970 0.399276 0.539315 0.033 Uiso 1 1 calc R . . . .
C64 C -0.1707(6) 0.4529(6) 0.6331(5) 0.0425(19) Uani 1 1 d . . . . .
H64A H -0.229193 0.384658 0.593595 0.051 Uiso 1 1 calc R . . . .
H64B H -0.206580 0.496184 0.631688 0.051 Uiso 1 1 calc R . . . .
C57 C 0.5415(7) 0.4161(7) 0.9087(6) 0.059(2) Uani 1 1 d . . . . .
H57 H 0.567236 0.379803 0.946555 0.071 Uiso 1 1 calc R . . . .
C42 C -0.2487(6) 0.7055(6) 0.6790(6) 0.047(2) Uani 1 1 d . . . . .
H42 H -0.312068 0.697701 0.687376 0.056 Uiso 1 1 calc R . . . .
C45 C 0.4481(6) 0.5937(6) 0.4809(5) 0.0442(19) Uani 1 1 d . . . . .
H45 H 0.428877 0.530783 0.492271 0.053 Uiso 1 1 calc R . . . .
C15 C 0.0323(6) 0.7408(6) 0.9726(5) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.079950 0.713235 0.971147 0.061 Uiso 1 1 calc R . . . .
C66 C -0.1875(7) 0.4259(7) 0.7794(6) 0.063(3) Uani 1 1 d . . . . .
H66A H -0.252635 0.359402 0.744106 0.075 Uiso 1 1 calc R . . . .
H66B H -0.215200 0.475350 0.782089 0.075 Uiso 1 1 calc R . . . .
C41 C -0.1694(6) 0.6887(6) 0.7411(5) 0.0453(19) Uani 1 1 d . . . . .
H41 H -0.176927 0.670602 0.792939 0.054 Uiso 1 1 calc R . . . .
C62 C 0.6934(7) 0.9226(6) 0.8988(6) 0.058(2) Uani 1 1 d . . . . .
H62A H 0.760426 0.936320 0.954475 0.069 Uiso 1 1 calc R . . . .
H62B H 0.663958 0.967395 0.913696 0.069 Uiso 1 1 calc R . . . .
C33 C 0.2097(7) 1.0258(7) 0.4688(7) 0.068(3) Uani 1 1 d . . . . .
H33 H 0.211790 1.089275 0.479093 0.081 Uiso 1 1 calc R . . . .
C44 C -0.1452(6) 0.7451(6) 0.5933(5) 0.0422(18) Uani 1 1 d . . . . .
H44 H -0.137651 0.765037 0.542138 0.051 Uiso 1 1 calc R . . . .
C61 C 0.6096(7) 0.8185(6) 0.8720(6) 0.058(2) Uani 1 1 d . . . . .
H61A H 0.638020 0.774286 0.853814 0.069 Uiso 1 1 calc R . . . .
H61B H 0.541801 0.806152 0.817755 0.069 Uiso 1 1 calc R . . . .
O3 O 0.2722(3) 0.7148(3) 0.8462(2) 0.0191(9) Uani 1 1 d . . . . .
C63 C 0.7258(8) 0.9442(8) 0.8163(7) 0.084(3) Uani 1 1 d . . . . .
H63A H 0.659896 0.933288 0.762063 0.126 Uiso 1 1 calc GR . . . .
H63B H 0.753736 0.899099 0.801026 0.126 Uiso 1 1 calc GR . . . .
H63C H 0.783369 1.013531 0.835620 0.126 Uiso 1 1 calc GR . . . .
C67 C -0.1256(7) 0.4252(7) 0.8763(6) 0.069(3) Uani 1 1 d . . . . .
H67A H -0.108963 0.369003 0.873713 0.104 Uiso 1 1 calc GR . . . .
H67B H -0.171714 0.418410 0.908609 0.104 Uiso 1 1 calc GR . . . .
H67C H -0.056188 0.487872 0.909230 0.104 Uiso 1 1 calc GR . . . .
C43 C -0.2377(6) 0.7334(6) 0.6054(6) 0.053(2) Uani 1 1 d . . . . .
H43 H -0.293202 0.744777 0.562614 0.064 Uiso 1 1 calc R . . . .
C58 C 0.4410(7) 0.4149(7) 0.8915(6) 0.070(3) Uani 1 1 d . . . . .
H58 H 0.395870 0.375525 0.916432 0.084 Uiso 1 1 calc R . . . .
C32 C 0.2375(7) 0.9955(7) 0.4019(6) 0.068(3) Uani 1 1 d . . . . .
H32 H 0.253988 1.036451 0.364278 0.081 Uiso 1 1 calc R . . . .
C18 C -0.1020(7) 0.8246(8) 0.9839(7) 0.071(3) Uani 1 1 d . . . . .
H18 H -0.144465 0.855698 0.991871 0.086 Uiso 1 1 calc R . . . .
C26 C 0.0916(7) 1.1214(6) 0.6779(6) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.023071 1.122328 0.647397 0.077 Uiso 1 1 calc R . . . .
C31 C 0.2413(7) 0.9062(7) 0.3899(6) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.263166 0.886863 0.345742 0.072 Uiso 1 1 calc R . . . .
C16 C -0.0509(7) 0.6933(8) 0.9987(7) 0.075(3) Uani 1 1 d . . . . .
H16 H -0.061036 0.632991 1.014010 0.089 Uiso 1 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'
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
Dy1 Dy1 Dy2 136.890(11) 2_677 . ?
O2 Dy1 Dy1 37.03(9) . 2_677 ?
O2 Dy1 Dy1 35.15(8) 2_677 2_677 ?
O2 Dy1 Dy2 159.93(9) . . ?
O2 Dy1 Dy2 104.84(8) 2_677 . ?
O2 Dy1 O2 72.18(14) . 2_677 ?
O2 Dy1 O1 139.71(12) . 2_677 ?
O2 Dy1 O6 100.56(15) . . ?
O2 Dy1 O11 76.10(14) 2_677 . ?
O2 Dy1 O11 73.78(14) . . ?
O2 Dy1 N1 139.41(14) 2_677 . ?
O2 Dy1 N1 74.47(14) . . ?
O2 Dy1 O5 94.69(14) . . ?
O2 Dy1 O3 137.53(13) . . ?
O1 Dy1 Dy1 104.31(9) 2_677 2_677 ?
O1 Dy1 Dy2 35.11(9) 2_677 . ?
O1 Dy1 O2 70.22(12) 2_677 2_677 ?
O1 Dy1 O11 83.61(14) 2_677 . ?
O1 Dy1 N1 130.03(14) 2_677 . ?
O6 Dy1 Dy1 84.92(11) . 2_677 ?
O6 Dy1 Dy2 97.08(11) . . ?
O6 Dy1 O2 71.63(14) . 2_677 ?
O6 Dy1 O1 80.92(14) . 2_677 ?
O6 Dy1 O11 147.33(15) . . ?
O6 Dy1 N1 137.73(15) . . ?
O11 Dy1 Dy1 71.28(11) . 2_677 ?
O11 Dy1 Dy2 86.20(11) . . ?
N1 Dy1 Dy1 108.57(10) . 2_677 ?
N1 Dy1 Dy2 98.60(10) . . ?
N1 Dy1 O11 72.89(15) . . ?
O5 Dy1 Dy1 120.14(11) . 2_677 ?
O5 Dy1 Dy2 100.40(11) . . ?
O5 Dy1 O2 135.69(14) . 2_677 ?
O5 Dy1 O1 122.49(14) . 2_677 ?
O5 Dy1 O6 69.58(15) . . ?
O5 Dy1 O11 141.96(15) . . ?
O5 Dy1 N1 69.09(15) . . ?
O3 Dy1 Dy1 153.98(10) . 2_677 ?
O3 Dy1 Dy2 34.38(9) . . ?
O3 Dy1 O2 135.68(12) . 2_677 ?
O3 Dy1 O1 69.00(12) . 2_677 ?
O3 Dy1 O6 117.40(15) . . ?
O3 Dy1 O11 82.86(15) . . ?
O3 Dy1 N1 64.85(13) . . ?
O3 Dy1 O5 82.28(15) . . ?
O9 Dy2 Dy1 117.78(11) . . ?
O9 Dy2 O1 87.51(13) . 2_677 ?
O9 Dy2 O10 71.36(14) . . ?
O9 Dy2 O7 73.40(14) . . ?
O9 Dy2 O4 81.14(15) . . ?
O9 Dy2 O8 142.75(14) . . ?
O9 Dy2 N3 124.70(14) . . ?
O9 Dy2 O3 136.84(14) . . ?
O1 Dy2 Dy1 35.02(8) 2_677 . ?
O1 Dy2 O10 99.20(14) 2_677 . ?
O1 Dy2 O4 164.38(13) 2_677 . ?
O1 Dy2 O8 97.52(13) 2_677 . ?
O1 Dy2 N3 132.22(13) 2_677 . ?
O10 Dy2 Dy1 92.08(10) . . ?
O10 Dy2 O4 87.34(16) . . ?
O10 Dy2 O8 142.58(14) . . ?
O10 Dy2 N3 66.28(15) . . ?
O7 Dy2 Dy1 110.52(10) . . ?
O7 Dy2 O1 85.99(14) . 2_677 ?
O7 Dy2 O10 144.07(14) . . ?
O7 Dy2 O4 80.53(14) . . ?
O7 Dy2 O8 70.21(13) . . ?
O7 Dy2 N3 133.17(15) . . ?
O7 Dy2 O3 135.62(13) . . ?
O4 Dy2 Dy1 159.79(10) . . ?
O4 Dy2 O8 85.35(15) . . ?
O4 Dy2 N3 63.39(14) . . ?
O8 Dy2 Dy1 82.87(9) . . ?
O8 Dy2 N3 77.70(15) . . ?
N3 Dy2 Dy1 97.95(10) . . ?
O3 Dy2 Dy1 33.75(9) . . ?
O3 Dy2 O1 68.29(12) . 2_677 ?
O3 Dy2 O10 77.73(14) . . ?
O3 Dy2 O4 127.21(13) . . ?
O3 Dy2 O8 77.81(13) . . ?
O3 Dy2 N3 64.22(14) . . ?
C51 O9 Dy2 135.7(4) . . ?
Dy1 O2 Dy1 107.82(14) . 2_677 ?
C1 O2 Dy1 114.1(3) . 2_677 ?
C1 O2 Dy1 138.1(3) . . ?
Dy1 O1 Dy2 109.86(14) 2_677 2_677 ?
C2 O1 Dy1 115.2(3) . 2_677 ?
C2 O1 Dy2 134.7(3) . 2_677 ?
C23 O6 Dy1 138.4(4) . . ?
C53 O10 Dy2 136.6(4) . . ?
C36 O7 Dy2 132.4(4) . . ?
C60 O11 Dy1 145.2(4) . . ?
N2 N1 Dy1 117.7(3) . . ?
C7 N1 Dy1 129.0(4) . . ?
C7 N1 N2 112.7(4) . . ?
C21 O5 Dy1 140.1(4) . . ?
C14 O4 Dy2 127.4(3) . . ?
C38 O8 Dy2 132.9(4) . . ?
C8 N2 N1 110.4(4) . . ?
N2 C8 C9 119.3(5) . . ?
N2 C8 O3 125.8(5) . . ?
O3 C8 C9 114.8(5) . . ?
C9 N3 Dy2 118.6(4) . . ?
C9 N3 C13 119.0(5) . . ?
C13 N3 Dy2 120.6(4) . . ?
N3 C9 C8 114.0(5) . . ?
N3 C9 C10 122.6(5) . . ?
C10 C9 C8 123.2(5) . . ?
C11 C10 C9 118.6(6) . . ?
O1 C2 C1 118.6(4) . . ?
O1 C2 C3 121.8(5) . . ?
C3 C2 C1 119.6(5) . . ?
N1 C7 C6 126.8(5) . . ?
N3 C13 C12 121.1(6) . . ?
N3 C13 C14 117.0(5) . . ?
C12 C13 C14 121.8(5) . . ?
C28 C29 C24 120.8(8) . . ?
C4 C5 C6 120.8(5) . . ?
O7 C36 C37 123.8(5) . . ?
O7 C36 C35 116.9(5) . . ?
C37 C36 C35 119.3(6) . . ?
C5 C6 C7 115.3(5) . . ?
C5 C6 C1 119.8(5) . . ?
C1 C6 C7 124.9(5) . . ?
C18 C19 C20 120.9(8) . . ?
C12 C11 C10 118.8(6) . . ?
O2 C1 C2 118.3(5) . . ?
O2 C1 C6 122.7(5) . . ?
C6 C1 C2 119.0(5) . . ?
C11 C12 C13 119.9(6) . . ?
C33 C34 C35 119.0(8) . . ?
C19 C20 C21 123.8(6) . . ?
C19 C20 C15 118.2(6) . . ?
C15 C20 C21 118.0(6) . . ?
C18 C17 C16 120.5(8) . . ?
C5 C4 C3 120.1(5) . . ?
C50 C49 C48 119.0(7) . . ?
O6 C23 C24 117.0(5) . . ?
O6 C23 C22 123.0(6) . . ?
C22 C23 C24 120.0(6) . . ?
C54 C55 C56 120.4(7) . . ?
C57 C56 C55 122.0(7) . . ?
O8 C38 C37 124.3(6) . . ?
O8 C38 C39 116.8(5) . . ?
C37 C38 C39 118.9(6) . . ?
C29 C24 C23 118.1(6) . . ?
C25 C24 C29 117.1(7) . . ?
C25 C24 C23 124.8(6) . . ?
O9 C51 C50 114.8(6) . . ?
O9 C51 C52 124.8(6) . . ?
C52 C51 C50 120.4(5) . . ?
C47 C48 C49 121.1(7) . . ?
C55 C54 C53 122.9(6) . . ?
C55 C54 C59 118.0(7) . . ?
C59 C54 C53 119.1(6) . . ?
O10 C53 C54 116.6(5) . . ?
O10 C53 C52 123.0(6) . . ?
C52 C53 C54 120.4(6) . . ?
C26 C27 C28 117.9(8) . . ?
C24 C25 C26 121.5(7) . . ?
C46 C47 C48 119.9(7) . . ?
O11 C60 C61 115.1(7) . . ?
C38 C37 C36 122.5(6) . . ?
C27 C28 C29 121.0(8) . . ?
C49 C50 C51 119.4(6) . . ?
C49 C50 C45 120.0(6) . . ?
C45 C50 C51 120.6(6) . . ?
C34 C35 C36 120.7(6) . . ?
C30 C35 C36 119.1(6) . . ?
C30 C35 C34 120.1(6) . . ?
C23 C22 C21 122.1(6) . . ?
C58 C59 C54 120.8(7) . . ?
C66 C65 C64 117.1(6) . . ?
C51 C52 C53 123.3(6) . . ?
O5 C21 C20 116.6(6) . . ?
O5 C21 C22 123.6(6) . . ?
C22 C21 C20 119.7(6) . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 C44 117.5(6) . . ?
C44 C39 C38 122.3(6) . . ?
C39 C40 C41 121.2(7) . . ?
C2 C3 C4 120.6(5) . . ?
C47 C46 C45 120.7(7) . . ?
C35 C30 C31 120.1(8) . . ?
O4 C14 C13 109.7(5) . . ?
O12 C64 C65 112.3(6) . . ?
C56 C57 C58 117.8(8) . . ?
C43 C42 C41 120.8(7) . . ?
C50 C45 C46 119.3(7) . . ?
C16 C15 C20 120.5(8) . . ?
C65 C66 C67 112.7(7) . . ?
C42 C41 C40 119.5(7) . . ?
C61 C62 C63 110.1(7) . . ?
C34 C33 C32 120.7(9) . . ?
C43 C44 C39 121.4(7) . . ?
C62 C61 C60 112.4(7) . . ?
Dy1 O3 Dy2 111.86(15) . . ?
C8 O3 Dy1 120.9(3) . . ?
C8 O3 Dy2 126.7(3) . . ?
C42 C43 C44 119.6(7) . . ?
C59 C58 C57 121.0(8) . . ?
C31 C32 C33 120.3(8) . . ?
C17 C18 C19 120.4(8) . . ?
C27 C26 C25 121.6(8) . . ?
C32 C31 C30 119.7(8) . . ?
C15 C16 C17 119.1(9) . . ?
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 Dy1 3.7356(5) 2_677 ?
Dy1 Dy2 3.8277(4) . ?
Dy1 O2 2.259(4) . ?
Dy1 O2 2.363(4) 2_677 ?
Dy1 O1 2.336(3) 2_677 ?
Dy1 O6 2.330(4) . ?
Dy1 O11 2.484(4) . ?
Dy1 N1 2.480(5) . ?
Dy1 O5 2.314(4) . ?
Dy1 O3 2.292(4) . ?
Dy2 O9 2.298(4) . ?
Dy2 O1 2.341(4) 2_677 ?
Dy2 O10 2.343(4) . ?
Dy2 O7 2.314(4) . ?
Dy2 O4 2.376(4) . ?
Dy2 O8 2.397(4) . ?
Dy2 N3 2.531(5) . ?
Dy2 O3 2.329(3) . ?
O9 C51 1.279(7) . ?
O2 C1 1.346(6) . ?
O1 C2 1.349(6) . ?
O6 C23 1.276(7) . ?
O10 C53 1.278(7) . ?
O7 C36 1.259(7) . ?
O11 C60 1.408(8) . ?
N1 N2 1.408(6) . ?
N1 C7 1.303(7) . ?
O5 C21 1.255(7) . ?
O4 C14 1.421(7) . ?
O8 C38 1.274(7) . ?
N2 C8 1.290(7) . ?
C8 C9 1.493(7) . ?
C8 O3 1.312(6) . ?
N3 C9 1.337(7) . ?
N3 C13 1.343(7) . ?
O12 C64 1.411(7) . ?
C9 C10 1.394(8) . ?
C10 C11 1.381(8) . ?
C2 C1 1.416(7) . ?
C2 C3 1.393(7) . ?
C7 C6 1.451(8) . ?
C13 C12 1.395(8) . ?
C13 C14 1.489(8) . ?
C29 C24 1.395(9) . ?
C29 C28 1.385(10) . ?
C5 C6 1.397(8) . ?
C5 C4 1.373(8) . ?
C36 C37 1.398(8) . ?
C36 C35 1.496(8) . ?
C6 C1 1.409(8) . ?
C19 C20 1.398(9) . ?
C19 C18 1.381(10) . ?
C11 C12 1.379(8) . ?
C34 C35 1.404(10) . ?
C34 C33 1.384(10) . ?
C20 C21 1.488(9) . ?
C20 C15 1.412(10) . ?
C17 C18 1.367(12) . ?
C17 C16 1.403(12) . ?
C4 C3 1.393(8) . ?
C49 C48 1.392(9) . ?
C49 C50 1.388(9) . ?
C23 C24 1.503(9) . ?
C23 C22 1.381(8) . ?
C55 C56 1.381(10) . ?
C55 C54 1.373(9) . ?
C56 C57 1.364(11) . ?
C38 C37 1.396(8) . ?
C38 C39 1.499(8) . ?
C24 C25 1.351(9) . ?
C51 C50 1.499(8) . ?
C51 C52 1.390(9) . ?
C48 C47 1.369(10) . ?
C54 C53 1.492(9) . ?
C54 C59 1.395(9) . ?
C53 C52 1.399(8) . ?
C27 C28 1.363(11) . ?
C27 C26 1.356(11) . ?
C25 C26 1.384(10) . ?
C47 C46 1.363(11) . ?
C60 C61 1.529(11) . ?
C50 C45 1.392(9) . ?
C35 C30 1.389(9) . ?
C22 C21 1.410(9) . ?
C59 C58 1.368(10) . ?
C65 C64 1.504(9) . ?
C65 C66 1.488(9) . ?
C39 C40 1.384(9) . ?
C39 C44 1.391(9) . ?
C40 C41 1.389(9) . ?
C46 C45 1.394(10) . ?
C30 C31 1.393(10) . ?
C57 C58 1.386(11) . ?
C42 C41 1.370(10) . ?
C42 C43 1.362(10) . ?
C15 C16 1.394(10) . ?
C66 C67 1.514(11) . ?
C62 C61 1.464(11) . ?
C62 C63 1.610(11) . ?
C33 C32 1.389(12) . ?
C44 C43 1.383(9) . ?
C32 C31 1.380(12) . ?
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 O2 C1 C2 -165.0(4) . . . . ?
Dy1 O2 C1 C2 17.2(6) 2_677 . . . ?
Dy1 O2 C1 C6 -162.6(4) 2_677 . . . ?
Dy1 O2 C1 C6 15.2(9) . . . . ?
Dy1 O1 C2 C1 -11.1(6) 2_677 . . . ?
Dy1 O1 C2 C3 169.6(4) 2_677 . . . ?
Dy1 O6 C23 C24 -160.6(4) . . . . ?
Dy1 O6 C23 C22 22.2(10) . . . . ?
Dy1 O11 C60 C61 58.4(11) . . . . ?
Dy1 N1 N2 C8 5.2(6) . . . . ?
Dy1 N1 C7 C6 -9.9(9) . . . . ?
Dy1 O5 C21 C20 -177.6(5) . . . . ?
Dy1 O5 C21 C22 5.4(11) . . . . ?
Dy2 O9 C51 C50 160.4(4) . . . . ?
Dy2 O9 C51 C52 -20.2(10) . . . . ?
Dy2 O1 C2 C1 174.4(4) 2_677 . . . ?
Dy2 O1 C2 C3 -4.9(8) 2_677 . . . ?
Dy2 O10 C53 C54 -168.3(4) . . . . ?
Dy2 O10 C53 C52 11.2(10) . . . . ?
Dy2 O7 C36 C37 -37.2(8) . . . . ?
Dy2 O7 C36 C35 146.4(4) . . . . ?
Dy2 O4 C14 C13 11.3(7) . . . . ?
Dy2 O8 C38 C37 9.2(9) . . . . ?
Dy2 O8 C38 C39 -171.4(4) . . . . ?
Dy2 N3 C9 C8 9.6(6) . . . . ?
Dy2 N3 C9 C10 -166.3(4) . . . . ?
Dy2 N3 C13 C12 166.4(5) . . . . ?
Dy2 N3 C13 C14 -10.6(7) . . . . ?
O9 C51 C50 C49 34.8(8) . . . . ?
O9 C51 C50 C45 -141.3(6) . . . . ?
O9 C51 C52 C53 -3.0(10) . . . . ?
O1 C2 C1 O2 -4.4(8) . . . . ?
O1 C2 C1 C6 175.5(5) . . . . ?
O1 C2 C3 C4 -178.4(5) . . . . ?
O6 C23 C24 C29 -9.1(9) . . . . ?
O6 C23 C24 C25 170.4(7) . . . . ?
O6 C23 C22 C21 -2.1(10) . . . . ?
O10 C53 C52 C51 7.1(10) . . . . ?
O7 C36 C37 C38 -2.0(9) . . . . ?
O7 C36 C35 C34 -152.9(6) . . . . ?
O7 C36 C35 C30 24.1(8) . . . . ?
O11 C60 C61 C62 63.8(9) . . . . ?
N1 N2 C8 C9 176.4(4) . . . . ?
N1 N2 C8 O3 -2.0(8) . . . . ?
N1 C7 C6 C5 175.1(6) . . . . ?
N1 C7 C6 C1 -6.9(10) . . . . ?
O8 C38 C37 C36 14.9(9) . . . . ?
O8 C38 C39 C40 26.8(8) . . . . ?
O8 C38 C39 C44 -152.6(6) . . . . ?
N2 N1 C7 C6 179.4(5) . . . . ?
N2 C8 C9 N3 -179.1(5) . . . . ?
N2 C8 C9 C10 -3.2(9) . . . . ?
N2 C8 O3 Dy1 -2.6(8) . . . . ?
N2 C8 O3 Dy2 168.0(4) . . . . ?
C8 C9 C10 C11 -175.9(5) . . . . ?
N3 C9 C10 C11 -0.3(9) . . . . ?
N3 C13 C12 C11 -0.5(10) . . . . ?
N3 C13 C14 O4 0.5(8) . . . . ?
C9 C8 O3 Dy1 178.9(3) . . . . ?
C9 C8 O3 Dy2 -10.5(7) . . . . ?
C9 N3 C13 C12 1.6(9) . . . . ?
C9 N3 C13 C14 -175.4(5) . . . . ?
C9 C10 C11 C12 1.3(10) . . . . ?
C10 C11 C12 C13 -1.0(10) . . . . ?
C7 N1 N2 C8 177.0(5) . . . . ?
C7 C6 C1 O2 5.9(9) . . . . ?
C7 C6 C1 C2 -173.9(5) . . . . ?
C13 N3 C9 C8 174.8(5) . . . . ?
C13 N3 C9 C10 -1.2(9) . . . . ?
C29 C24 C25 C26 -2.1(13) . . . . ?
C5 C6 C1 O2 -176.1(5) . . . . ?
C5 C6 C1 C2 4.1(8) . . . . ?
C5 C4 C3 C2 1.9(10) . . . . ?
C36 C35 C30 C31 -179.3(6) . . . . ?
C6 C5 C4 C3 -3.1(10) . . . . ?
C19 C20 C21 O5 159.9(7) . . . . ?
C19 C20 C21 C22 -23.0(11) . . . . ?
C19 C20 C15 C16 2.1(12) . . . . ?
C1 C2 C3 C4 2.3(9) . . . . ?
C12 C13 C14 O4 -176.4(6) . . . . ?
C34 C35 C30 C31 -2.3(11) . . . . ?
C34 C33 C32 C31 -3.9(14) . . . . ?
C20 C19 C18 C17 -4.8(15) . . . . ?
C20 C15 C16 C17 -1.0(14) . . . . ?
C4 C5 C6 C7 178.2(6) . . . . ?
C4 C5 C6 C1 0.1(9) . . . . ?
C49 C48 C47 C46 -1.4(12) . . . . ?
C49 C50 C45 C46 -0.8(11) . . . . ?
C23 C24 C25 C26 178.3(8) . . . . ?
C23 C22 C21 O5 -10.3(10) . . . . ?
C23 C22 C21 C20 172.8(6) . . . . ?
C55 C56 C57 C58 1.6(13) . . . . ?
C55 C54 C53 O10 -147.9(6) . . . . ?
C55 C54 C53 C52 32.5(10) . . . . ?
C55 C54 C59 C58 -1.0(12) . . . . ?
C56 C55 C54 C53 -178.8(7) . . . . ?
C56 C55 C54 C59 0.7(11) . . . . ?
C56 C57 C58 C59 -2.0(15) . . . . ?
C38 C39 C40 C41 178.5(6) . . . . ?
C38 C39 C44 C43 180.0(7) . . . . ?
C24 C29 C28 C27 1.3(15) . . . . ?
C24 C23 C22 C21 -179.3(6) . . . . ?
C24 C25 C26 C27 2.5(15) . . . . ?
C51 C50 C45 C46 175.4(7) . . . . ?
C48 C49 C50 C51 -177.0(6) . . . . ?
C48 C49 C50 C45 -0.9(10) . . . . ?
C48 C47 C46 C45 -0.3(13) . . . . ?
C54 C55 C56 C57 -1.0(12) . . . . ?
C54 C53 C52 C51 -173.4(6) . . . . ?
C54 C59 C58 C57 1.7(15) . . . . ?
C53 C54 C59 C58 178.5(8) . . . . ?
C47 C46 C45 C50 1.4(12) . . . . ?
C37 C36 C35 C34 30.5(9) . . . . ?
C37 C36 C35 C30 -152.5(6) . . . . ?
C37 C38 C39 C40 -153.8(6) . . . . ?
C37 C38 C39 C44 26.9(9) . . . . ?
C28 C29 C24 C23 179.9(8) . . . . ?
C28 C29 C24 C25 0.3(13) . . . . ?
C28 C27 C26 C25 -0.9(15) . . . . ?
C50 C49 C48 C47 2.0(11) . . . . ?
C50 C51 C52 C53 176.3(6) . . . . ?
C35 C36 C37 C38 174.4(5) . . . . ?
C35 C34 C33 C32 2.2(13) . . . . ?
C35 C30 C31 C32 0.6(12) . . . . ?
C22 C23 C24 C29 168.2(7) . . . . ?
C22 C23 C24 C25 -12.3(10) . . . . ?
C59 C54 C53 O10 32.6(9) . . . . ?
C59 C54 C53 C52 -146.9(7) . . . . ?
C52 C51 C50 C49 -144.6(6) . . . . ?
C52 C51 C50 C45 39.3(9) . . . . ?
C21 C20 C15 C16 -176.9(8) . . . . ?
C39 C38 C37 C36 -164.5(5) . . . . ?
C39 C40 C41 C42 2.5(11) . . . . ?
C39 C44 C43 C42 0.5(12) . . . . ?
C40 C39 C44 C43 0.7(11) . . . . ?
C3 C2 C1 O2 174.9(5) . . . . ?
C3 C2 C1 C6 -5.2(8) . . . . ?
C14 C13 C12 C11 176.3(6) . . . . ?
C64 C65 C66 C67 179.7(8) . . . . ?
C15 C20 C21 O5 -21.3(10) . . . . ?
C15 C20 C21 C22 155.9(7) . . . . ?
C66 C65 C64 O12 172.9(7) . . . . ?
C41 C42 C43 C44 -0.2(13) . . . . ?
C33 C34 C35 C36 177.9(7) . . . . ?
C33 C34 C35 C30 0.9(11) . . . . ?
C33 C32 C31 C30 2.4(13) . . . . ?
C44 C39 C40 C41 -2.2(10) . . . . ?
O3 C8 C9 N3 -0.6(7) . . . . ?
O3 C8 C9 C10 175.4(5) . . . . ?
C63 C62 C61 C60 177.3(7) . . . . ?
C43 C42 C41 C40 -1.3(12) . . . . ?
C18 C19 C20 C21 179.7(8) . . . . ?
C18 C19 C20 C15 0.8(12) . . . . ?
C18 C17 C16 C15 -2.9(16) . . . . ?
C26 C27 C28 C29 -0.9(15) . . . . ?
C16 C17 C18 C19 5.9(16) . . . . ?
