#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:21:30 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059569.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_7059569
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         'C120 H94 Dy4 N6 O22, 4(C H4 O)'
_chemical_formula_sum            'C124 H110 Dy4 N6 O26'
_chemical_formula_weight         2750.17
_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
_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                96.328(3)
_cell_angle_beta                 111.526(3)
_cell_angle_gamma                114.217(3)
_cell_formula_units_Z            1
_cell_length_a                   14.2043(10)
_cell_length_b                   15.2626(12)
_cell_length_c                   16.5652(14)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.37
_cell_volume                     2899.3(4)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0930
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            43601
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.368
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.623
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0931 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.6912.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.940
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11339
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0497
_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)+(0.0735P)²+2.6421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7614
_reflns_number_total             11339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01830a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7059569--7059572.cif.

 Adding full bibliography for 7059569--7059572.cif.
;
_cod_database_code               7059569
_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   0.761
_shelx_estimated_absorpt_t_min   0.572
_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
 H13-H11
 2.2 with sigma of 0.02
 O9-H13
 2.5 with sigma of 0.02
 O4-H4
 0.87 with sigma of 0.01
 C60-H11
 1.887779 with sigma of 0.02
 Dy1-H11
 2.986666 with sigma of 0.02
 C14-H4
 1.891745 with sigma of 0.02
 Dy2-H4
 2.970423 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C17B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C15B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15A) = Uanis(C15B) = Uanis(C16B) = Uanis(C16A) = Uanis(C17A) =
Uanis(C17B)
4. Others
 Sof(H18A)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=1-FVAR(1)
 Sof(H18)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C30(H30), C49(H49), C3(H3), C4(H4A), C12(H12), C11(H11A),
 C5(H5), C57(H57), C55(H55), C34(H34), C56(H56), C59(H59), C19(H19), C22(H22),
 C33(H33), C48(H48), C44(H44), C37(H37), C26(H26), C27(H27), C18(H18),
 C18(H18A), C43(H43), C29(H29), C25(H25), C58(H58), C41(H41), C31(H31),
 C52(H52), C47(H47), C40(H40), C28(H28), C42(H42), C32(H32), C45(H45), C46(H46),
  C15A(H15A), C16A(H16A), C17A(H17A), C15B(H15B), C16B(H16B), C17B(H17B)
5.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C61(H61A,H61B,H61C)
5.d Idealised tetrahedral OH refined as rotating group:
 O12(H12A), O13(H13)
;
_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 0.36474(3) 0.38316(2) 0.42184(2) 0.01833(11) Uani 1 1 d D . . . .
Dy2 Dy 0.25765(3) 0.19540(3) 0.19368(2) 0.02081(11) Uani 1 1 d D . . . .
O1 O 0.6187(4) 0.6390(3) 0.7162(3) 0.0197(11) Uani 1 1 d . . . . .
O9 O 0.3846(5) 0.1364(4) 0.2714(4) 0.0307(13) Uani 1 1 d D . . . .
O7 O 0.1998(4) 0.2562(4) 0.0732(4) 0.0266(12) Uani 1 1 d . . . . .
O5 O 0.2107(5) 0.3648(4) 0.4488(4) 0.0322(14) Uani 1 1 d . . . . .
O3 O 0.2600(4) 0.2147(3) 0.3358(3) 0.0213(11) Uani 1 1 d . . . . .
O11 O 0.5255(5) 0.3436(5) 0.4521(4) 0.0368(15) Uani 1 1 d D . . . .
H11 H 0.547(5) 0.345(5) 0.408(3) 0.055 Uiso 1 1 d DR . . . .
O8 O 0.0833(5) 0.1908(4) 0.1706(4) 0.0261(13) Uani 1 1 d . U . . .
O6 O 0.2761(5) 0.4628(4) 0.3385(4) 0.0279(13) Uani 1 1 d . . . . .
O4 O 0.1499(5) 0.0431(4) 0.0686(4) 0.0334(14) Uani 1 1 d D . . . .
H4 H 0.142(7) 0.0414(16) 0.0135(17) 0.050 Uiso 1 1 d DR . . . .
O10 O 0.3888(5) 0.2199(4) 0.1373(4) 0.0346(14) Uani 1 1 d . . . . .
O2 O 0.4813(4) 0.4714(3) 0.5711(3) 0.0203(11) Uani 1 1 d . . . . .
N1 N 0.3275(5) 0.2593(4) 0.5087(4) 0.0220(14) Uani 1 1 d . . . . .
C9 C 0.1687(6) 0.0389(5) 0.3106(5) 0.0232(17) Uani 1 1 d . . . . .
C8 C 0.2327(6) 0.1432(5) 0.3732(5) 0.0184(16) Uani 1 1 d . . . . .
O12 O 0.1033(5) 0.0102(4) -0.1011(4) 0.0403(15) Uani 1 1 d . . . . .
H12A H 0.056997 -0.050987 -0.131007 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.1316(7) -0.0470(6) 0.3376(6) 0.0318(19) Uani 1 1 d . . . . .
H10 H 0.142830 -0.041697 0.398432 0.038 Uiso 1 1 calc R . . . .
N2 N 0.2598(5) 0.1556(4) 0.4586(4) 0.0222(14) Uani 1 1 d . . . . .
C13 C 0.1059(6) -0.0551(6) 0.1634(5) 0.0241(17) Uani 1 1 d . . . . .
C6 C 0.4183(6) 0.3722(5) 0.6636(5) 0.0213(16) Uani 1 1 d . . . . .
C7 C 0.3507(7) 0.2767(6) 0.5941(5) 0.0249(17) Uani 1 1 d . . . . .
H7 H 0.318949 0.219242 0.612535 0.030 Uiso 1 1 calc R . . . .
C2 C 0.5545(6) 0.5536(5) 0.7288(5) 0.0189(16) Uani 1 1 d . . . . .
O13 O 0.6109(6) 0.3395(5) 0.3238(5) 0.064(2) Uani 1 1 d . . . . .
H13 H 0.550548 0.310703 0.273683 0.097 Uiso 1 1 calc DGR . . . .
C53 C 0.4225(7) 0.1591(6) 0.1139(6) 0.0262(18) Uani 1 1 d . . . . .
C30 C 0.2232(7) 0.3592(7) -0.0531(7) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.230769 0.300049 -0.058788 0.049 Uiso 1 1 calc R . . . .
C49 C 0.5857(8) 0.0473(8) 0.3213(7) 0.047(3) Uani 1 1 d . . . . .
H49 H 0.630744 0.087548 0.295534 0.057 Uiso 1 1 calc R . . . .
N3 N 0.1530(5) 0.0331(4) 0.2249(4) 0.0238(15) Uani 1 1 d . . . . .
C3 C 0.5539(6) 0.5493(6) 0.8112(5) 0.0229(17) Uani 1 1 d . . . . .
H3 H 0.599332 0.609160 0.861671 0.027 Uiso 1 1 calc R . . . .
C4 C 0.4871(7) 0.4574(6) 0.8219(5) 0.0288(18) Uani 1 1 d . . . . .
H4A H 0.487153 0.455577 0.879103 0.035 Uiso 1 1 calc R . . . .
C36 C 0.1532(7) 0.3128(6) 0.0612(6) 0.0275(19) Uani 1 1 d . . . . .
C12 C 0.0650(7) -0.1454(6) 0.1870(6) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.028575 -0.209158 0.142867 0.040 Uiso 1 1 calc R . . . .
C60 C 0.5588(8) 0.2814(7) 0.4979(6) 0.041(2) Uani 1 1 d D . . . .
H60A H 0.512981 0.211740 0.457117 0.061 Uiso 1 1 calc GR . . . .
H60B H 0.545495 0.283930 0.551888 0.061 Uiso 1 1 calc GR . . . .
H60C H 0.641279 0.304871 0.516653 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.0784(7) -0.1396(6) 0.2743(6) 0.034(2) Uani 1 1 d . . . . .
H11A H 0.051069 -0.199520 0.290743 0.041 Uiso 1 1 calc R . . . .
C5 C 0.4221(7) 0.3707(6) 0.7495(5) 0.0253(17) Uani 1 1 d . . . . .
H5 H 0.378767 0.308592 0.757419 0.030 Uiso 1 1 calc R . . . .
C57 C 0.4685(8) 0.1656(8) -0.1259(7) 0.045(2) Uani 1 1 d . . . . .
H57 H 0.478736 0.167640 -0.179356 0.054 Uiso 1 1 calc R . . . .
C35 C 0.1833(7) 0.3823(6) 0.0071(6) 0.032(2) Uani 1 1 d . . . . .
C55 C 0.4196(8) 0.0730(7) -0.0265(6) 0.038(2) Uani 1 1 d . . . . .
H55 H 0.396898 0.011588 -0.011765 0.046 Uiso 1 1 calc R . . . .
C34 C 0.1792(9) 0.4711(7) 0.0183(7) 0.047(3) Uani 1 1 d . . . . .
H34 H 0.154545 0.488844 0.060602 0.056 Uiso 1 1 calc R . . . .
C56 C 0.4320(8) 0.0766(7) -0.1050(7) 0.043(2) Uani 1 1 d . . . . .
H56 H 0.415148 0.016771 -0.145118 0.051 Uiso 1 1 calc R . . . .
C14 C 0.0962(7) -0.0577(5) 0.0698(5) 0.032(2) Uani 1 1 d D . . . .
H14A H 0.135044 -0.093574 0.054997 0.038 Uiso 1 1 calc R . . . .
H14B H 0.013716 -0.093745 0.023799 0.038 Uiso 1 1 calc R . . . .
C1 C 0.4821(6) 0.4635(5) 0.6513(5) 0.0207(16) Uani 1 1 d . . . . .
C50 C 0.4804(7) 0.0404(6) 0.3034(6) 0.032(2) Uani 1 1 d . . . . .
C59 C 0.4747(7) 0.2497(6) 0.0091(6) 0.0318(19) Uani 1 1 d . . . . .
H59 H 0.487486 0.309122 0.046865 0.038 Uiso 1 1 calc R . . . .
C38 C 0.0341(6) 0.2423(6) 0.1378(5) 0.0261(18) Uani 1 1 d . . . . .
C19 C -0.0423(8) 0.3732(8) 0.4472(7) 0.047(3) Uani 1 1 d . . . . .
H19 H -0.056488 0.409986 0.405760 0.056 Uiso 1 1 calc R . . . .
C22 C 0.1271(7) 0.4548(6) 0.3707(6) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.070221 0.475618 0.360316 0.040 Uiso 1 1 calc R . . . .
C21 C 0.1348(7) 0.3946(6) 0.4276(6) 0.0301(19) Uani 1 1 d . . . . .
C24 C 0.1882(7) 0.5539(6) 0.2710(6) 0.0288(19) Uani 1 1 d . . . . .
C33 C 0.2105(10) 0.5343(8) -0.0310(9) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.209060 0.596203 -0.021713 0.076 Uiso 1 1 calc R . . . .
C48 C 0.6270(9) -0.0027(9) 0.3755(7) 0.053(3) Uani 1 1 d . . . . .
H48 H 0.701199 0.004663 0.388009 0.064 Uiso 1 1 calc R . . . .
C44 C -0.0746(8) 0.2030(7) 0.2282(7) 0.038(2) Uani 1 1 d . . . . .
H44 H -0.016205 0.191582 0.268473 0.046 Uiso 1 1 calc R . . . .
C37 C 0.0737(6) 0.3087(5) 0.0924(6) 0.0262(18) Uani 1 1 d . . . . .
H37 H 0.044505 0.354505 0.082020 0.031 Uiso 1 1 calc R . . . .
C26 C 0.2787(9) 0.6763(8) 0.2049(8) 0.051(3) Uani 1 1 d . . . . .
H26 H 0.343744 0.714828 0.195616 0.062 Uiso 1 1 calc R . . . .
C27 C 0.1820(9) 0.6874(8) 0.1698(7) 0.051(3) Uani 1 1 d . . . . .
H27 H 0.180630 0.734842 0.137400 0.061 Uiso 1 1 calc R . . . .
C18 C -0.1175(9) 0.3362(8) 0.4837(8) 0.055(3) Uani 1 1 d . . . . .
H18 H -0.166150 0.363967 0.484604 0.066 Uiso 0.527(10) 1 calc R . P A 1
H18A H -0.194728 0.324774 0.454150 0.066 Uiso 0.473(10) 1 calc R . P A 2
C54 C 0.4405(6) 0.1605(6) 0.0319(6) 0.0279(18) Uani 1 1 d . . . . .
C51 C 0.4327(7) 0.0947(6) 0.2452(6) 0.0291(19) Uani 1 1 d . . . . .
C43 C -0.1682(8) 0.1905(7) 0.2450(7) 0.045(2) Uani 1 1 d . . . . .
H43 H -0.173233 0.171090 0.296450 0.054 Uiso 1 1 calc R . . . .
C29 C 0.0900(7) 0.5640(6) 0.2325(6) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.024359 0.525480 0.241224 0.046 Uiso 1 1 calc R . . . .
C39 C -0.0659(7) 0.2313(6) 0.1548(6) 0.031(2) Uani 1 1 d . . . . .
C25 C 0.2811(8) 0.6087(7) 0.2540(6) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.347240 0.599652 0.276400 0.049 Uiso 1 1 calc R . . . .
C58 C 0.4901(8) 0.2517(7) -0.0689(7) 0.044(2) Uani 1 1 d . . . . .
H58 H 0.515841 0.313243 -0.083131 0.053 Uiso 1 1 calc R . . . .
C41 C -0.2462(8) 0.2326(7) 0.1104(8) 0.054(3) Uani 1 1 d . . . . .
H41 H -0.306079 0.241425 0.068675 0.065 Uiso 1 1 calc R . . . .
C31 C 0.2523(9) 0.4219(8) -0.1054(7) 0.053(3) Uani 1 1 d . . . . .
H31 H 0.277069 0.405044 -0.147874 0.064 Uiso 1 1 calc R . . . .
C23 C 0.1976(7) 0.4859(6) 0.3288(5) 0.0252(18) Uani 1 1 d . . . . .
C52 C 0.4427(7) 0.0964(6) 0.1645(6) 0.0314(19) Uani 1 1 d . . . . .
H52 H 0.464868 0.051526 0.142744 0.038 Uiso 1 1 calc R . . . .
C47 C 0.5645(10) -0.0625(8) 0.4116(7) 0.055(3) Uani 1 1 d . . . . .
H47 H 0.594161 -0.096520 0.449733 0.066 Uiso 1 1 calc R . . . .
C40 C -0.1527(8) 0.2461(7) 0.0945(7) 0.042(2) Uani 1 1 d . . . . .
H40 H -0.147869 0.265257 0.042881 0.050 Uiso 1 1 calc R . . . .
C28 C 0.0867(8) 0.6296(7) 0.1817(7) 0.051(3) Uani 1 1 d . . . . .
H28 H 0.018426 0.634951 0.154677 0.061 Uiso 1 1 calc R . . . .
C62 C 0.6955(10) 0.4190(12) 0.3162(10) 0.093(5) Uani 1 1 d . . . . .
H62A H 0.673976 0.412596 0.251610 0.140 Uiso 1 1 calc GR . . . .
H62B H 0.769220 0.418810 0.345059 0.140 Uiso 1 1 calc GR . . . .
H62C H 0.703816 0.482502 0.346544 0.140 Uiso 1 1 calc GR . . . .
C20 C 0.0520(9) 0.3597(8) 0.4676(8) 0.049(3) Uani 1 1 d . . . . .
C42 C -0.2535(8) 0.2067(7) 0.1855(8) 0.048(3) Uani 1 1 d . . . . .
H42 H -0.316783 0.199978 0.196662 0.058 Uiso 1 1 calc R . . . .
C61 C 0.1506(8) 0.0601(7) -0.1543(7) 0.044(2) Uani 1 1 d . . . . .
H61A H 0.093189 0.071764 -0.199685 0.065 Uiso 1 1 calc GR . . . .
H61B H 0.171733 0.018333 -0.185440 0.065 Uiso 1 1 calc GR . . . .
H61C H 0.219789 0.124941 -0.114989 0.065 Uiso 1 1 calc GR . . . .
C32 C 0.2440(9) 0.5085(8) -0.0937(8) 0.060(3) Uani 1 1 d . . . . .
H32 H 0.261772 0.551203 -0.129584 0.072 Uiso 1 1 calc R . . . .
C45 C 0.4166(9) -0.0203(8) 0.3404(8) 0.056(3) Uani 1 1 d . . . . .
H45 H 0.343810 -0.025625 0.330090 0.067 Uiso 1 1 calc R . . . .
C46 C 0.4570(11) -0.0728(9) 0.3919(9) 0.075(4) Uani 1 1 d . . . . .
H46 H 0.410196 -0.116961 0.414242 0.090 Uiso 1 1 calc R . . . .
C15A C 0.0450(19) 0.2737(18) 0.4999(16) 0.063(3) Uani 0.527(10) 1 d . U P A 1
H15A H 0.096730 0.248487 0.502384 0.076 Uiso 0.527(10) 1 calc R . P A 1
C16A C -0.0412(18) 0.2296(17) 0.5272(15) 0.063(3) Uani 0.527(10) 1 d . U P A 1
H16A H -0.043840 0.176570 0.552957 0.076 Uiso 0.527(10) 1 calc R . P A 1
C17A C -0.121(2) 0.2594(19) 0.5183(17) 0.063(3) Uani 0.527(10) 1 d . U P A 1
H17A H -0.179237 0.226437 0.536342 0.076 Uiso 0.527(10) 1 calc R . P A 1
C15B C 0.094(2) 0.341(2) 0.5548(19) 0.063(3) Uani 0.473(10) 1 d . U P A 2
H15B H 0.166470 0.341805 0.578387 0.076 Uiso 0.473(10) 1 calc R . P A 2
C16B C 0.031(2) 0.3213(18) 0.6053(18) 0.063(3) Uani 0.473(10) 1 d . U P A 2
H16B H 0.061324 0.312604 0.663362 0.076 Uiso 0.473(10) 1 calc R . P A 2
C17B C -0.074(2) 0.315(2) 0.5696(19) 0.063(3) Uani 0.473(10) 1 d . U P A 2
H17B H -0.120568 0.297116 0.600621 0.076 Uiso 0.473(10) 1 calc R . P A 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'
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 135.321(16) 2_666 . ?
O1 Dy1 Dy1 103.40(12) 2_666 2_666 ?
O1 Dy1 Dy2 34.63(11) 2_666 . ?
O1 Dy1 O11 73.26(18) 2_666 . ?
O1 Dy1 N1 127.79(17) 2_666 . ?
O5 Dy1 Dy1 112.50(15) . 2_666 ?
O5 Dy1 Dy2 110.36(15) . . ?
O5 Dy1 O1 131.58(19) . 2_666 ?
O5 Dy1 O3 89.55(19) . . ?
O5 Dy1 O11 147.06(19) . . ?
O5 Dy1 O6 70.89(19) . . ?
O5 Dy1 O2 130.13(18) . 2_666 ?
O5 Dy1 N1 70.22(19) . . ?
O3 Dy1 Dy1 153.38(12) . 2_666 ?
O3 Dy1 Dy2 34.60(13) . . ?
O3 Dy1 O1 68.83(17) . 2_666 ?
O3 Dy1 O11 80.04(19) . . ?
O3 Dy1 O2 135.64(17) . 2_666 ?
O3 Dy1 N1 64.35(19) . . ?
O11 Dy1 Dy1 73.35(15) . 2_666 ?
O11 Dy1 Dy2 77.72(14) . . ?
O11 Dy1 N1 77.13(19) . . ?
O6 Dy1 Dy1 95.49(14) . 2_666 ?
O6 Dy1 Dy2 86.87(14) . . ?
O6 Dy1 O1 74.43(17) . 2_666 ?
O6 Dy1 O3 106.14(19) . . ?
O6 Dy1 O11 142.0(2) . . ?
O6 Dy1 O2 75.85(18) . 2_666 ?
O6 Dy1 N1 139.91(19) . . ?
O2 Dy1 Dy1 35.92(12) 2_666 2_666 ?
O2 Dy1 Dy1 37.51(12) . 2_666 ?
O2 Dy1 Dy2 103.65(12) 2_666 . ?
O2 Dy1 Dy2 156.45(12) . . ?
O2 Dy1 O1 69.33(16) 2_666 2_666 ?
O2 Dy1 O1 138.15(17) . 2_666 ?
O2 Dy1 O5 87.49(19) . . ?
O2 Dy1 O3 135.94(17) . . ?
O2 Dy1 O11 74.47(19) 2_666 . ?
O2 Dy1 O11 79.04(19) . . ?
O2 Dy1 O6 114.20(18) . . ?
O2 Dy1 O2 73.4(2) . 2_666 ?
O2 Dy1 N1 73.38(18) . . ?
O2 Dy1 N1 139.57(18) 2_666 . ?
N1 Dy1 Dy1 107.97(14) . 2_666 ?
N1 Dy1 Dy2 97.68(14) . . ?
O1 Dy2 Dy1 36.04(12) 2_666 . ?
O1 Dy2 O9 94.60(17) 2_666 . ?
O1 Dy2 O7 87.34(18) 2_666 . ?
O1 Dy2 O3 70.00(17) 2_666 . ?
O1 Dy2 O8 98.10(18) 2_666 . ?
O1 Dy2 O4 162.62(19) 2_666 . ?
O1 Dy2 N3 133.58(19) 2_666 . ?
O9 Dy2 Dy1 88.62(13) . . ?
O9 Dy2 O4 89.60(19) . . ?
O9 Dy2 N3 67.89(19) . . ?
O7 Dy2 Dy1 111.54(13) . . ?
O7 Dy2 O9 145.23(19) . . ?
O7 Dy2 O3 135.02(18) . . ?
O7 Dy2 O8 71.11(18) . . ?
O7 Dy2 O4 79.72(19) . . ?
O7 Dy2 N3 131.76(19) . . ?
O3 Dy2 Dy1 34.37(11) . . ?
O3 Dy2 O9 77.02(18) . . ?
O3 Dy2 O8 74.26(17) . . ?
O3 Dy2 O4 127.36(18) . . ?
O3 Dy2 N3 64.35(18) . . ?
O8 Dy2 Dy1 81.36(13) . . ?
O8 Dy2 O9 142.20(19) . . ?
O8 Dy2 O4 88.7(2) . . ?
O8 Dy2 N3 77.70(19) . . ?
O4 Dy2 Dy1 161.23(14) . . ?
O4 Dy2 N3 63.4(2) . . ?
O10 Dy2 Dy1 116.89(15) . . ?
O10 Dy2 O1 85.63(19) . 2_666 ?
O10 Dy2 O9 70.4(2) . . ?
O10 Dy2 O7 75.2(2) . . ?
O10 Dy2 O3 137.3(2) . . ?
O10 Dy2 O8 145.8(2) . . ?
O10 Dy2 O4 79.9(2) . . ?
O10 Dy2 N3 123.32(19) . . ?
N3 Dy2 Dy1 98.71(14) . . ?
Dy2 O1 Dy1 109.33(19) 2_666 2_666 ?
C2 O1 Dy1 115.1(4) . 2_666 ?
C2 O1 Dy2 134.8(4) . 2_666 ?
C51 O9 Dy2 131.9(6) . . ?
C36 O7 Dy2 131.3(5) . . ?
C21 O5 Dy1 138.6(5) . . ?
Dy1 O3 Dy2 111.03(19) . . ?
C8 O3 Dy1 121.2(5) . . ?
C8 O3 Dy2 125.8(4) . . ?
C60 O11 Dy1 134.0(5) . . ?
C38 O8 Dy2 134.1(5) . . ?
C23 O6 Dy1 139.9(5) . . ?
C14 O4 Dy2 128.2(5) . . ?
C53 O10 Dy2 129.7(5) . . ?
Dy1 O2 Dy1 106.6(2) . 2_666 ?
C1 O2 Dy1 116.0(4) . 2_666 ?
C1 O2 Dy1 137.4(4) . . ?
N2 N1 Dy1 117.7(4) . . ?
C7 N1 Dy1 128.6(5) . . ?
C7 N1 N2 113.2(6) . . ?
C10 C9 C8 123.9(7) . . ?
N3 C9 C8 114.4(7) . . ?
N3 C9 C10 121.7(7) . . ?
O3 C8 C9 115.5(7) . . ?
N2 C8 O3 126.1(7) . . ?
N2 C8 C9 118.4(6) . . ?
C11 C10 C9 118.5(8) . . ?
C8 N2 N1 110.6(6) . . ?
N3 C13 C12 119.5(8) . . ?
N3 C13 C14 119.3(7) . . ?
C12 C13 C14 121.2(7) . . ?
C5 C6 C7 116.1(7) . . ?
C1 C6 C7 124.0(7) . . ?
C1 C6 C5 119.9(7) . . ?
N1 C7 C6 127.7(7) . . ?
O1 C2 C3 123.0(7) . . ?
O1 C2 C1 117.6(6) . . ?
C3 C2 C1 119.4(7) . . ?
O10 C53 C54 116.9(7) . . ?
O10 C53 C52 121.6(8) . . ?
C52 C53 C54 121.5(7) . . ?
C35 C30 C31 120.8(9) . . ?
C48 C49 C50 121.0(9) . . ?
C9 N3 Dy2 117.7(5) . . ?
C13 N3 Dy2 119.8(5) . . ?
C13 N3 C9 121.0(7) . . ?
C2 C3 C4 121.1(7) . . ?
C5 C4 C3 119.7(7) . . ?
O7 C36 C35 117.1(7) . . ?
O7 C36 C37 123.0(8) . . ?
C37 C36 C35 119.8(7) . . ?
C11 C12 C13 119.4(8) . . ?
C10 C11 C12 119.7(8) . . ?
C4 C5 C6 121.1(7) . . ?
C56 C57 C58 119.6(9) . . ?
C30 C35 C36 118.8(8) . . ?
C34 C35 C30 118.8(8) . . ?
C34 C35 C36 122.3(8) . . ?
C56 C55 C54 120.0(9) . . ?
C33 C34 C35 120.6(10) . . ?
C57 C56 C55 120.9(9) . . ?
O4 C14 C13 108.1(6) . . ?
O2 C1 C6 123.5(6) . . ?
O2 C1 C2 117.8(6) . . ?
C6 C1 C2 118.7(7) . . ?
C49 C50 C51 122.6(8) . . ?
C49 C50 C45 117.8(8) . . ?
C45 C50 C51 119.5(8) . . ?
C58 C59 C54 119.8(8) . . ?
O8 C38 C37 122.7(7) . . ?
O8 C38 C39 116.9(7) . . ?
C37 C38 C39 120.4(7) . . ?
C20 C19 C18 123.1(10) . . ?
C23 C22 C21 123.5(8) . . ?
O5 C21 C22 123.6(8) . . ?
O5 C21 C20 115.7(7) . . ?
C22 C21 C20 120.7(7) . . ?
C29 C24 C25 118.1(8) . . ?
C29 C24 C23 122.8(8) . . ?
C25 C24 C23 119.2(7) . . ?
C34 C33 C32 120.3(10) . . ?
C47 C48 C49 121.3(9) . . ?
C39 C44 C43 121.1(9) . . ?
C38 C37 C36 124.4(7) . . ?
C27 C26 C25 119.7(9) . . ?
C26 C27 C28 119.9(9) . . ?
C19 C18 C17B 117.3(13) . . ?
C17A C18 C19 118.5(13) . . ?
C55 C54 C53 121.9(8) . . ?
C59 C54 C53 119.2(7) . . ?
C59 C54 C55 118.8(8) . . ?
O9 C51 C50 117.9(8) . . ?
O9 C51 C52 123.0(8) . . ?
C52 C51 C50 119.1(7) . . ?
C42 C43 C44 119.1(10) . . ?
C28 C29 C24 120.5(9) . . ?
C44 C39 C38 119.8(8) . . ?
C44 C39 C40 119.5(8) . . ?
C40 C39 C38 120.6(8) . . ?
C26 C25 C24 121.2(9) . . ?
C57 C58 C59 120.9(9) . . ?
C42 C41 C40 121.0(9) . . ?
C32 C31 C30 118.3(10) . . ?
O6 C23 C22 123.3(7) . . ?
O6 C23 C24 115.6(7) . . ?
C22 C23 C24 121.1(7) . . ?
C53 C52 C51 124.4(8) . . ?
C48 C47 C46 118.3(10) . . ?
C41 C40 C39 119.5(9) . . ?
C27 C28 C29 120.4(8) . . ?
C19 C20 C21 125.8(9) . . ?
C19 C20 C15A 115.2(12) . . ?
C19 C20 C15B 114.2(13) . . ?
C15A C20 C21 114.3(11) . . ?
C15B C20 C21 116.7(12) . . ?
C41 C42 C43 119.7(9) . . ?
C31 C32 C33 121.1(10) . . ?
C46 C45 C50 120.6(10) . . ?
C45 C46 C47 120.8(11) . . ?
C16A C15A C20 117.0(19) . . ?
C17A C16A C15A 123(2) . . ?
C16A C17A C18 120(2) . . ?
C16B C15B C20 122(2) . . ?
C17B C16B C15B 119(3) . . ?
C16B C17B C18 120(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.6893(7) 2_666 ?
Dy1 Dy2 3.8246(6) . ?
Dy1 O1 2.384(5) 2_666 ?
Dy1 O5 2.305(5) . ?
Dy1 O3 2.313(5) . ?
Dy1 O11 2.488(5) . ?
Dy1 O6 2.306(5) . ?
Dy1 O2 2.344(5) 2_666 ?
Dy1 O2 2.258(5) . ?
Dy1 N1 2.502(6) . ?
Dy2 O1 2.303(5) 2_666 ?
Dy2 O9 2.368(5) . ?
Dy2 O7 2.314(5) . ?
Dy2 O3 2.327(5) . ?
Dy2 O8 2.333(5) . ?
Dy2 O4 2.394(5) . ?
Dy2 O10 2.294(5) . ?
Dy2 N3 2.538(6) . ?
O1 C2 1.341(8) . ?
O9 C51 1.254(9) . ?
O7 C36 1.278(9) . ?
O5 C21 1.285(9) . ?
O3 C8 1.306(8) . ?
O11 C60 1.402(10) . ?
O8 C38 1.292(9) . ?
O6 C23 1.263(9) . ?
O4 C14 1.415(9) . ?
O10 C53 1.289(9) . ?
O2 C1 1.345(9) . ?
N1 N2 1.412(8) . ?
N1 C7 1.297(10) . ?
C9 C8 1.481(10) . ?
C9 C10 1.388(11) . ?
C9 N3 1.341(10) . ?
C8 N2 1.290(9) . ?
O12 C61 1.404(10) . ?
C10 C11 1.373(11) . ?
C13 N3 1.326(9) . ?
C13 C12 1.420(11) . ?
C13 C14 1.501(11) . ?
C6 C7 1.429(10) . ?
C6 C5 1.407(10) . ?
C6 C1 1.402(10) . ?
C2 C3 1.377(10) . ?
C2 C1 1.442(10) . ?
O13 C62 1.372(14) . ?
C53 C54 1.474(11) . ?
C53 C52 1.389(11) . ?
C30 C35 1.394(12) . ?
C30 C31 1.399(13) . ?
C49 C50 1.369(11) . ?
C49 C48 1.366(12) . ?
C3 C4 1.409(10) . ?
C4 C5 1.370(11) . ?
C36 C35 1.493(11) . ?
C36 C37 1.386(11) . ?
C12 C11 1.375(12) . ?
C57 C56 1.376(13) . ?
C57 C58 1.377(13) . ?
C35 C34 1.375(12) . ?
C55 C56 1.379(13) . ?
C55 C54 1.409(11) . ?
C34 C33 1.373(14) . ?
C50 C51 1.494(11) . ?
C50 C45 1.378(13) . ?
C59 C54 1.392(11) . ?
C59 C58 1.389(12) . ?
C38 C37 1.385(11) . ?
C38 C39 1.494(11) . ?
C19 C18 1.371(13) . ?
C19 C20 1.363(12) . ?
C22 C21 1.393(11) . ?
C22 C23 1.380(11) . ?
C21 C20 1.497(12) . ?
C24 C29 1.387(11) . ?
C24 C25 1.392(12) . ?
C24 C23 1.500(11) . ?
C33 C32 1.374(16) . ?
C48 C47 1.351(15) . ?
C44 C43 1.398(12) . ?
C44 C39 1.365(12) . ?
C26 C27 1.371(13) . ?
C26 C25 1.385(12) . ?
C27 C28 1.379(14) . ?
C18 C17A 1.35(2) . ?
C18 C17B 1.46(3) . ?
C51 C52 1.398(12) . ?
C43 C42 1.389(13) . ?
C29 C28 1.383(13) . ?
C39 C40 1.394(12) . ?
C41 C40 1.385(13) . ?
C41 C42 1.373(14) . ?
C31 C32 1.372(14) . ?
C47 C46 1.375(14) . ?
C20 C15A 1.45(2) . ?
C20 C15B 1.46(3) . ?
C45 C46 1.366(13) . ?
C15A C16A 1.40(3) . ?
C16A C17A 1.35(3) . ?
C15B C16B 1.41(3) . ?
C16B C17B 1.34(3) . ?
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 O1 C2 C3 166.7(5) 2_666 . . . ?
Dy1 O1 C2 C1 -14.2(8) 2_666 . . . ?
Dy1 O5 C21 C22 1.6(14) . . . . ?
Dy1 O5 C21 C20 -178.8(6) . . . . ?
Dy1 O3 C8 C9 -178.2(4) . . . . ?
Dy1 O3 C8 N2 -0.8(10) . . . . ?
Dy1 O6 C23 C22 -6.3(13) . . . . ?
Dy1 O6 C23 C24 171.3(5) . . . . ?
Dy1 O2 C1 C6 21.5(11) . . . . ?
Dy1 O2 C1 C6 -161.5(6) 2_666 . . . ?
Dy1 O2 C1 C2 17.1(8) 2_666 . . . ?
Dy1 O2 C1 C2 -159.9(5) . . . . ?
Dy1 N1 N2 C8 3.1(7) . . . . ?
Dy1 N1 C7 C6 -9.8(11) . . . . ?
Dy2 O1 C2 C3 -2.2(10) 2_666 . . . ?
Dy2 O1 C2 C1 176.9(4) 2_666 . . . ?
Dy2 O9 C51 C50 -162.8(5) . . . . ?
Dy2 O9 C51 C52 16.8(12) . . . . ?
Dy2 O7 C36 C35 147.4(6) . . . . ?
Dy2 O7 C36 C37 -35.5(11) . . . . ?
Dy2 O3 C8 C9 -15.6(8) . . . . ?
Dy2 O3 C8 N2 161.8(6) . . . . ?
Dy2 O8 C38 C37 11.0(12) . . . . ?
Dy2 O8 C38 C39 -166.1(5) . . . . ?
Dy2 O4 C14 C13 6.4(9) . . . . ?
Dy2 O10 C53 C54 140.8(6) . . . . ?
Dy2 O10 C53 C52 -40.3(11) . . . . ?
O1 C2 C3 C4 -178.5(7) . . . . ?
O1 C2 C1 O2 -1.7(10) . . . . ?
O1 C2 C1 C6 176.9(6) . . . . ?
O9 C51 C52 C53 13.2(13) . . . . ?
O7 C36 C35 C30 22.6(12) . . . . ?
O7 C36 C35 C34 -153.7(8) . . . . ?
O7 C36 C37 C38 -1.5(13) . . . . ?
O5 C21 C20 C19 -172.9(10) . . . . ?
O5 C21 C20 C15A -18.5(16) . . . . ?
O5 C21 C20 C15B 28.7(17) . . . . ?
O3 C8 N2 N1 -1.7(10) . . . . ?
O8 C38 C37 C36 13.5(13) . . . . ?
O8 C38 C39 C44 24.9(11) . . . . ?
O8 C38 C39 C40 -152.7(8) . . . . ?
O10 C53 C54 C55 -147.4(8) . . . . ?
O10 C53 C54 C59 30.0(11) . . . . ?
O10 C53 C52 C51 -2.1(13) . . . . ?
C9 C8 N2 N1 175.6(6) . . . . ?
C9 C10 C11 C12 1.1(13) . . . . ?
C8 C9 C10 C11 -176.6(7) . . . . ?
C8 C9 N3 Dy2 8.5(8) . . . . ?
C8 C9 N3 C13 174.3(6) . . . . ?
C10 C9 C8 O3 -179.6(7) . . . . ?
C10 C9 C8 N2 2.8(11) . . . . ?
C10 C9 N3 Dy2 -168.9(6) . . . . ?
C10 C9 N3 C13 -3.1(11) . . . . ?
N2 N1 C7 C6 178.8(7) . . . . ?
C13 C12 C11 C10 -0.3(13) . . . . ?
C7 N1 N2 C8 175.5(6) . . . . ?
C7 C6 C5 C4 178.0(7) . . . . ?
C7 C6 C1 O2 3.6(12) . . . . ?
C7 C6 C1 C2 -175.0(7) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C30 C35 C34 C33 2.0(15) . . . . ?
C30 C31 C32 C33 1.4(16) . . . . ?
C49 C50 C51 O9 -137.6(9) . . . . ?
C49 C50 C51 C52 42.7(12) . . . . ?
C49 C50 C45 C46 -1.1(16) . . . . ?
C49 C48 C47 C46 0.6(18) . . . . ?
N3 C9 C8 O3 3.1(9) . . . . ?
N3 C9 C8 N2 -174.5(7) . . . . ?
N3 C9 C10 C11 0.5(12) . . . . ?
N3 C13 C12 C11 -2.2(12) . . . . ?
N3 C13 C14 O4 3.6(10) . . . . ?
C3 C2 C1 O2 177.4(6) . . . . ?
C3 C2 C1 C6 -4.0(10) . . . . ?
C3 C4 C5 C6 -1.7(12) . . . . ?
C36 C35 C34 C33 178.2(9) . . . . ?
C12 C13 N3 Dy2 169.3(5) . . . . ?
C12 C13 N3 C9 3.9(11) . . . . ?
C12 C13 C14 O4 -176.7(7) . . . . ?
C5 C6 C7 N1 174.9(7) . . . . ?
C5 C6 C1 O2 -178.7(7) . . . . ?
C5 C6 C1 C2 2.7(11) . . . . ?
C35 C30 C31 C32 2.1(15) . . . . ?
C35 C36 C37 C38 175.5(8) . . . . ?
C35 C34 C33 C32 1.4(17) . . . . ?
C34 C33 C32 C31 -3.1(18) . . . . ?
C56 C57 C58 C59 -0.5(14) . . . . ?
C56 C55 C54 C53 176.8(8) . . . . ?
C56 C55 C54 C59 -0.6(12) . . . . ?
C14 C13 N3 Dy2 -11.0(9) . . . . ?
C14 C13 N3 C9 -176.4(7) . . . . ?
C14 C13 C12 C11 178.1(8) . . . . ?
C1 C6 C7 N1 -7.3(12) . . . . ?
C1 C6 C5 C4 0.1(11) . . . . ?
C1 C2 C3 C4 2.4(11) . . . . ?
C50 C49 C48 C47 1.5(17) . . . . ?
C50 C51 C52 C53 -167.1(8) . . . . ?
C50 C45 C46 C47 3.2(19) . . . . ?
C38 C39 C40 C41 178.2(8) . . . . ?
C19 C18 C17A C16A 9(3) . . . . ?
C19 C18 C17B C16B -7(3) . . . . ?
C19 C20 C15A C16A -15(3) . . . . ?
C19 C20 C15B C16B 10(3) . . . . ?
C22 C21 C20 C19 6.7(16) . . . . ?
C22 C21 C20 C15A 161.2(13) . . . . ?
C22 C21 C20 C15B -151.7(15) . . . . ?
C21 C22 C23 O6 -0.3(14) . . . . ?
C21 C22 C23 C24 -177.8(8) . . . . ?
C21 C20 C15A C16A -172.1(17) . . . . ?
C21 C20 C15B C16B 171.2(19) . . . . ?
C24 C29 C28 C27 -1.2(15) . . . . ?
C48 C49 C50 C51 179.4(9) . . . . ?
C48 C49 C50 C45 -1.3(15) . . . . ?
C48 C47 C46 C45 -3.0(19) . . . . ?
C44 C43 C42 C41 1.4(15) . . . . ?
C44 C39 C40 C41 0.5(13) . . . . ?
C37 C36 C35 C30 -154.6(8) . . . . ?
C37 C36 C35 C34 29.2(12) . . . . ?
C37 C38 C39 C44 -152.2(8) . . . . ?
C37 C38 C39 C40 30.2(11) . . . . ?
C26 C27 C28 C29 3.2(16) . . . . ?
C27 C26 C25 C24 -2.1(16) . . . . ?
C18 C19 C20 C21 177.5(10) . . . . ?
C18 C19 C20 C15A 23.3(19) . . . . ?
C18 C19 C20 C15B -23.6(19) . . . . ?
C54 C53 C52 C51 176.8(8) . . . . ?
C54 C55 C56 C57 2.2(14) . . . . ?
C54 C59 C58 C57 2.0(13) . . . . ?
C51 C50 C45 C46 178.2(10) . . . . ?
C43 C44 C39 C38 -179.0(8) . . . . ?
C43 C44 C39 C40 -1.3(13) . . . . ?
C29 C24 C25 C26 4.0(14) . . . . ?
C29 C24 C23 O6 161.5(8) . . . . ?
C29 C24 C23 C22 -20.9(12) . . . . ?
C39 C38 C37 C36 -169.5(7) . . . . ?
C39 C44 C43 C42 0.3(14) . . . . ?
C25 C24 C29 C28 -2.3(13) . . . . ?
C25 C24 C23 O6 -17.8(11) . . . . ?
C25 C24 C23 C22 159.8(8) . . . . ?
C25 C26 C27 C28 -1.5(17) . . . . ?
C58 C57 C56 C55 -1.6(15) . . . . ?
C58 C59 C54 C53 -178.9(8) . . . . ?
C58 C59 C54 C55 -1.5(12) . . . . ?
C31 C30 C35 C36 179.9(8) . . . . ?
C31 C30 C35 C34 -3.7(14) . . . . ?
C23 C22 C21 O5 2.4(14) . . . . ?
C23 C22 C21 C20 -177.2(9) . . . . ?
C23 C24 C29 C28 178.3(9) . . . . ?
C23 C24 C25 C26 -176.6(9) . . . . ?
C52 C53 C54 C55 33.7(12) . . . . ?
C52 C53 C54 C59 -149.0(8) . . . . ?
C40 C41 C42 C43 -2.1(16) . . . . ?
C20 C19 C18 C17A -21(2) . . . . ?
C20 C19 C18 C17B 23(2) . . . . ?
C20 C15A C16A C17A 5(4) . . . . ?
C20 C15B C16B C17B 3(4) . . . . ?
C42 C41 C40 C39 1.2(15) . . . . ?
C45 C50 C51 O9 43.2(12) . . . . ?
C45 C50 C51 C52 -136.5(9) . . . . ?
C15A C16A C17A C18 -1(4) . . . . ?
C15B C16B C17B C18 -5(4) . . . . ?
