#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:21:30 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257804 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/95/7059570.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_7059570
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         'C122 H98 Dy4 N6 O22, 4(C2 H6 O)'
_chemical_formula_sum            'C130 H122 Dy4 N6 O26'
_chemical_formula_weight         2834.33
_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             2020-04-29
_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                97.174(3)
_cell_angle_beta                 111.732(3)
_cell_angle_gamma                113.278(3)
_cell_formula_units_Z            1
_cell_length_a                   14.6067(9)
_cell_length_b                   15.2182(9)
_cell_length_c                   16.7747(11)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.49
_cell_volume                     3016.8(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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            47260
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.344
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.524
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0822 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.8296.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.460
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11839
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0544P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7914
_reflns_number_total             11839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01830a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7059569--7059572.cif.

 Adding full bibliography for 7059569--7059572.cif.
;
_cod_original_cell_volume        3016.8(3)
_cod_database_code               7059570
_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   0.719
_shelx_estimated_absorpt_t_min   0.571
_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
 0.85 with sigma of 0.01
 O10-H13
 2.6 with sigma of 0.02
 O4-H4
 0.87 with sigma of 0.01
 H12A_$1-O8_$2
 2.1 with sigma of 0.02
 H4-H12A
 2.15 with sigma of 0.02
 C60-H11
 1.861402 with sigma of 0.02
 Dy1-H11
 2.986432 with sigma of 0.02
 C14-H4
 1.899941 with sigma of 0.02
 Dy2-H4
 2.9666 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15B) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C16A) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15B) = Uanis(C15A) = Uanis(C16B) = Uanis(C16A) = Uanis(C17B) =
Uanis(C17A)
4. Others
 Sof(H18A)=Sof(C15B)=Sof(H15B)=Sof(C17B)=Sof(H17B)=Sof(C16B)=Sof(H16B)=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:
 C60(H60A,H60B), C14(H14A,H14B), C62(H62A,H62B), C64(H64A,H64B)
5.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C10(H10), C7(H7), C4(H4A), C5(H5), C12(H12), C44(H44), C58(H58),
 C11(H11A), C18(H18A), C18(H18), C3(H3), C19(H19), C22(H22), C37(H37), C57(H57),
  C25(H25), C43(H43), C34(H34), C29(H29), C46(H46), C26(H26), C48(H48),
 C52(H52), C59(H59), C28(H28), C33(H33), C45(H45), C47(H47), C56(H56), C30(H30),
  C55(H55), C40(H40), C41(H41), C31(H31), C42(H42), C32(H32), C15B(H15B),
 C17B(H17B), C16B(H16B), C27(H27), C15A(H15A), C16A(H16A), C17A(H17A)
5.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C)
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 0.63116(2) 0.11759(2) 0.57748(2) 0.01706(9) Uani 1 1 d D . . . .
Dy2 Dy 0.74178(2) 0.30920(2) 0.80592(2) 0.02108(10) Uani 1 1 d D . . . .
O10 O 0.6215(4) 0.2862(4) 0.8696(3) 0.0343(12) Uani 1 1 d D . . . .
O2 O 0.5187(3) 0.0254(3) 0.4288(3) 0.0191(9) Uani 1 1 d . . . . .
O5 O 0.7835(4) 0.1373(4) 0.5550(3) 0.0311(12) Uani 1 1 d . . . . .
O3 O 0.7326(3) 0.2861(3) 0.6620(3) 0.0199(10) Uani 1 1 d . . . . .
O6 O 0.7163(4) 0.0352(3) 0.6582(3) 0.0293(11) Uani 1 1 d . . . . .
O8 O 0.9128(4) 0.3104(4) 0.8255(3) 0.0284(11) Uani 1 1 d D . . . .
O11 O 0.4793(4) 0.1636(4) 0.5449(4) 0.0353(12) Uani 1 1 d D . . . .
H11 H 0.443(4) 0.151(4) 0.576(4) 0.053 Uiso 1 1 d DR . . . .
O1 O 0.3805(3) -0.1425(3) 0.2848(3) 0.0193(9) Uani 1 1 d . . . . .
O7 O 0.8016(4) 0.2465(3) 0.9228(3) 0.0267(11) Uani 1 1 d . . . . .
O9 O 0.6204(4) 0.3720(3) 0.7373(3) 0.0295(11) Uani 1 1 d . . . . .
N2 N 0.7360(4) 0.3421(4) 0.5396(4) 0.0230(12) Uani 1 1 d . . . . .
O4 O 0.8555(4) 0.4622(4) 0.9308(3) 0.0359(12) Uani 1 1 d D . . . .
H4 H 0.854(4) 0.4661(16) 0.9827(14) 0.054 Uiso 1 1 d DR . . . .
N1 N 0.6675(4) 0.2383(4) 0.4900(3) 0.0182(11) Uani 1 1 d . . . . .
N3 N 0.8403(4) 0.4679(4) 0.7732(4) 0.0217(12) Uani 1 1 d . . . . .
O12 O 0.9143(4) 0.4823(4) 1.1004(3) 0.0379(13) Uani 1 1 d . . . . .
H12A H 0.950414 0.545336 1.124241 0.057 Uiso 1 1 calc DGR . . . .
C2 C 0.4440(5) -0.0577(4) 0.2725(4) 0.0172(13) Uani 1 1 d . . . . .
C8 C 0.7614(5) 0.3572(5) 0.6256(5) 0.0212(14) Uani 1 1 d . . . . .
C49 C 0.4123(7) 0.4515(7) 0.6873(6) 0.048(2) Uani 1 1 d . . . . .
H49 H 0.371394 0.413174 0.714670 0.058 Uiso 1 1 calc R . . . .
C51 C 0.5632(6) 0.4040(5) 0.7594(5) 0.0308(17) Uani 1 1 d . . . . .
C9 C 0.8251(5) 0.4624(5) 0.6876(5) 0.0238(15) Uani 1 1 d . . . . .
C10 C 0.8592(6) 0.5459(5) 0.6599(5) 0.0316(17) Uani 1 1 d . . . . .
H10 H 0.846969 0.539528 0.599229 0.038 Uiso 1 1 calc R . . . .
C7 C 0.6456(5) 0.2201(5) 0.4060(4) 0.0212(14) Uani 1 1 d . . . . .
H7 H 0.678405 0.276542 0.388185 0.025 Uiso 1 1 calc R . . . .
C38 C 0.9604(6) 0.2594(5) 0.8564(5) 0.0287(16) Uani 1 1 d . . . . .
C1 C 0.5150(5) 0.0323(4) 0.3492(4) 0.0167(13) Uani 1 1 d . . . . .
C4 C 0.5058(6) 0.0343(5) 0.1790(5) 0.0308(17) Uani 1 1 d . . . . .
H4A H 0.504133 0.034357 0.121884 0.037 Uiso 1 1 calc R . . . .
C13 C 0.8905(6) 0.5588(5) 0.8343(5) 0.0298(17) Uani 1 1 d . . . . .
C36 C 0.8465(6) 0.1899(5) 0.9314(4) 0.0269(16) Uani 1 1 d . . . . .
C5 C 0.5714(6) 0.1223(5) 0.2501(4) 0.0261(15) Uani 1 1 d . . . . .
H5 H 0.613698 0.183172 0.241824 0.031 Uiso 1 1 calc R . . . .
C61 C 0.3528(6) 0.2324(6) 0.4988(6) 0.044(2) Uani 1 1 d . . . . .
H61A H 0.359354 0.251740 0.559431 0.065 Uiso 1 1 calc GR . . . .
H61B H 0.289772 0.164249 0.464015 0.065 Uiso 1 1 calc GR . . . .
H61C H 0.339656 0.280031 0.467909 0.065 Uiso 1 1 calc GR . . . .
C6 C 0.5760(5) 0.1224(5) 0.3357(4) 0.0207(14) Uani 1 1 d . . . . .
C12 C 0.9296(6) 0.6474(5) 0.8124(5) 0.0353(18) Uani 1 1 d . . . . .
H12 H 0.967235 0.711519 0.856948 0.042 Uiso 1 1 calc R . . . .
C60 C 0.4586(6) 0.2343(6) 0.5065(6) 0.042(2) Uani 1 1 d D . . . .
H60A H 0.454030 0.220795 0.445545 0.050 Uiso 1 1 calc R . . . .
H60B H 0.522290 0.302581 0.544063 0.050 Uiso 1 1 calc R . . . .
C44 C 1.0685(6) 0.3022(6) 0.7693(5) 0.041(2) Uani 1 1 d . . . . .
H44 H 1.011733 0.313263 0.728531 0.049 Uiso 1 1 calc R . . . .
C53 C 0.5729(6) 0.3351(5) 0.8860(5) 0.0277(16) Uani 1 1 d . . . . .
O13 O 0.3971(6) 0.1560(5) 0.6764(5) 0.076(2) Uani 1 1 d . . . . .
H13 H 0.449502 0.156412 0.720276 0.114 Uiso 1 1 calc DGR . . . .
C58 C 0.4972(7) 0.2251(7) 1.0547(6) 0.052(2) Uani 1 1 d . . . . .
H58 H 0.477743 0.162851 1.067111 0.063 Uiso 1 1 calc R . . . .
C11 C 0.9125(6) 0.6401(5) 0.7245(5) 0.0374(18) Uani 1 1 d . . . . .
H11A H 0.937197 0.699540 0.708146 0.045 Uiso 1 1 calc R . . . .
C18 C 1.0917(8) 0.1581(9) 0.5110(8) 0.075(3) Uani 1 1 d . . . . .
H18A H 1.163793 0.162381 0.536925 0.090 Uiso 0.428(10) 1 calc R . P A 2
H18 H 1.136538 0.127998 0.507465 0.090 Uiso 0.572(10) 1 calc R . P A 1
C21 C 0.8587(6) 0.1116(5) 0.5771(5) 0.0289(16) Uani 1 1 d . . . . .
C23 C 0.7968(5) 0.0174(5) 0.6720(5) 0.0245(15) Uani 1 1 d . . . . .
C39 C 1.0580(6) 0.2725(5) 0.8417(5) 0.0309(17) Uani 1 1 d . . . . .
C3 C 0.4416(6) -0.0551(5) 0.1893(4) 0.0279(16) Uani 1 1 d . . . . .
H3 H 0.395525 -0.115098 0.138845 0.034 Uiso 1 1 calc R . . . .
C35 C 0.8205(6) 0.1213(5) 0.9862(5) 0.0337(18) Uani 1 1 d . . . . .
C19 C 1.0220(7) 0.1228(7) 0.5496(7) 0.058(3) Uani 1 1 d . . . . .
H19 H 1.032347 0.080624 0.585415 0.069 Uiso 1 1 calc R . . . .
C22 C 0.8699(6) 0.0534(5) 0.6351(5) 0.0300(17) Uani 1 1 d . . . . .
H22 H 0.929939 0.038006 0.649785 0.036 Uiso 1 1 calc R . . . .
C37 C 0.9228(6) 0.1925(5) 0.9001(5) 0.0298(17) Uani 1 1 d . . . . .
H37 H 0.950807 0.145892 0.909039 0.036 Uiso 1 1 calc R . . . .
C57 C 0.5045(8) 0.3044(8) 1.1106(6) 0.060(3) Uani 1 1 d . . . . .
H57 H 0.491469 0.297525 1.161450 0.072 Uiso 1 1 calc R . . . .
C50 C 0.5135(6) 0.4574(5) 0.7027(5) 0.0309(17) Uani 1 1 d . . . . .
C25 C 0.9044(6) -0.0574(6) 0.7685(5) 0.0391(19) Uani 1 1 d . . . . .
H25 H 0.968797 -0.016924 0.762539 0.047 Uiso 1 1 calc R . . . .
C43 C 1.1599(7) 0.3160(7) 0.7552(6) 0.053(2) Uani 1 1 d . . . . .
H43 H 1.166219 0.336887 0.705566 0.063 Uiso 1 1 calc R . . . .
C34 C 0.8266(7) 0.0329(6) 0.9742(6) 0.052(2) Uani 1 1 d . . . . .
H34 H 0.851041 0.016050 0.932210 0.063 Uiso 1 1 calc R . . . .
C29 C 0.7164(7) -0.1100(6) 0.7392(6) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.649686 -0.104725 0.713221 0.053 Uiso 1 1 calc R . . . .
C46 C 0.5254(9) 0.5629(8) 0.6084(7) 0.077(3) Uani 1 1 d . . . . .
H46 H 0.565420 0.603011 0.581391 0.092 Uiso 1 1 calc R . . . .
C26 C 0.9079(7) -0.1247(6) 0.8174(6) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.974877 -0.129169 0.845255 0.062 Uiso 1 1 calc R . . . .
C24 C 0.8080(6) -0.0491(5) 0.7288(5) 0.0291(16) Uani 1 1 d . . . . .
C48 C 0.3689(8) 0.4997(7) 0.6333(6) 0.051(2) Uani 1 1 d . . . . .
H48 H 0.297936 0.493667 0.623190 0.062 Uiso 1 1 calc R . . . .
C20 C 0.9392(7) 0.1466(6) 0.5379(6) 0.044(2) Uani 1 1 d . . . . .
C54 C 0.5443(6) 0.3237(6) 0.9617(5) 0.0323(17) Uani 1 1 d . . . . .
C52 C 0.5449(6) 0.3945(5) 0.8358(5) 0.0345(18) Uani 1 1 d . . . . .
H52 H 0.511791 0.430643 0.853628 0.041 Uiso 1 1 calc R . . . .
C59 C 0.5172(6) 0.2330(6) 0.9815(5) 0.042(2) Uani 1 1 d . . . . .
H59 H 0.512652 0.177193 0.944558 0.050 Uiso 1 1 calc R . . . .
C14 C 0.9035(6) 0.5624(5) 0.9275(5) 0.0343(18) Uani 1 1 d D . . . .
H14A H 0.984127 0.599770 0.971930 0.041 Uiso 1 1 calc R . . . .
H14B H 0.865480 0.597866 0.943164 0.041 Uiso 1 1 calc R . . . .
C28 C 0.7184(8) -0.1787(7) 0.7863(7) 0.058(3) Uani 1 1 d . . . . .
H28 H 0.653735 -0.220810 0.791205 0.070 Uiso 1 1 calc R . . . .
C33 C 0.7978(9) -0.0316(8) 1.0221(8) 0.076(3) Uani 1 1 d . . . . .
H33 H 0.800387 -0.093236 1.012212 0.092 Uiso 1 1 calc R . . . .
C45 C 0.5709(7) 0.5131(7) 0.6614(6) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.640450 0.517327 0.669189 0.066 Uiso 1 1 calc R . . . .
C47 C 0.4243(8) 0.5548(7) 0.5950(6) 0.060(3) Uani 1 1 d . . . . .
H47 H 0.393443 0.588454 0.558136 0.072 Uiso 1 1 calc R . . . .
C56 C 0.5306(9) 0.3921(8) 1.0918(7) 0.069(3) Uani 1 1 d . . . . .
H56 H 0.535589 0.447216 1.129952 0.083 Uiso 1 1 calc R . . . .
C30 C 0.7812(7) 0.1443(7) 1.0461(5) 0.049(2) Uani 1 1 d . . . . .
H30 H 0.772820 0.203213 1.052052 0.059 Uiso 1 1 calc R . . . .
C55 C 0.5507(8) 0.4036(7) 1.0169(6) 0.050(2) Uani 1 1 d . . . . .
H55 H 0.568456 0.465827 1.004463 0.060 Uiso 1 1 calc R . . . .
C40 C 1.1426(6) 0.2570(6) 0.8999(6) 0.047(2) Uani 1 1 d . . . . .
H40 H 1.137036 0.236097 0.949686 0.056 Uiso 1 1 calc R . . . .
C41 C 1.2346(7) 0.2714(7) 0.8865(7) 0.059(3) Uani 1 1 d . . . . .
H41 H 1.292594 0.262134 0.927869 0.071 Uiso 1 1 calc R . . . .
C31 C 0.7546(8) 0.0828(8) 1.0967(7) 0.065(3) Uani 1 1 d . . . . .
H31 H 0.729692 0.099165 1.138549 0.078 Uiso 1 1 calc R . . . .
C42 C 1.2422(7) 0.2989(7) 0.8140(8) 0.067(3) Uani 1 1 d . . . . .
H42 H 1.304325 0.306511 0.803836 0.080 Uiso 1 1 calc R . . . .
C32 C 0.7656(9) -0.0050(8) 1.0842(7) 0.078(4) Uani 1 1 d . . . . .
H32 H 0.750119 -0.047199 1.119812 0.094 Uiso 1 1 calc R . . . .
C15B C 0.9005(19) 0.1749(18) 0.4550(18) 0.058(2) Uani 0.428(10) 1 d . U P A 2
H15B H 0.831908 0.177538 0.432513 0.069 Uiso 0.428(10) 1 calc R . P A 2
C17B C 1.058(2) 0.1877(19) 0.4346(18) 0.058(2) Uani 0.428(10) 1 d . U P A 2
H17B H 1.099664 0.199990 0.401205 0.069 Uiso 0.428(10) 1 calc R . P A 2
C16B C 0.9678(18) 0.1979(17) 0.4105(17) 0.058(2) Uani 0.428(10) 1 d . U P A 2
H16B H 0.946560 0.221917 0.360617 0.069 Uiso 0.428(10) 1 calc R . P A 2
C27 C 0.8150(8) -0.1842(7) 0.8251(6) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.817897 -0.230141 0.858150 0.067 Uiso 1 1 calc R . . . .
C62 C 0.8204(7) 0.4430(7) 1.1173(7) 0.056(3) Uani 1 1 d . . . . .
H62A H 0.762185 0.377938 1.069323 0.068 Uiso 1 1 calc R . . . .
H62B H 0.788813 0.489986 1.113370 0.068 Uiso 1 1 calc R . . . .
C63 C 0.8458(9) 0.4264(9) 1.2069(7) 0.082(3) Uani 1 1 d . . . . .
H63A H 0.908695 0.488641 1.254705 0.123 Uiso 1 1 calc GR . . . .
H63B H 0.865843 0.372133 1.208085 0.123 Uiso 1 1 calc GR . . . .
H63C H 0.779545 0.407678 1.216939 0.123 Uiso 1 1 calc GR . . . .
C64 C 0.2999(9) 0.0627(8) 0.6438(9) 0.089(4) Uani 1 1 d . U . . .
H64A H 0.318061 0.007031 0.636327 0.107 Uiso 1 1 calc R . . . .
H64B H 0.243350 0.055219 0.584243 0.107 Uiso 1 1 calc R . . . .
C65 C 0.2540(12) 0.0588(12) 0.7110(9) 0.134(6) Uani 1 1 d . U . . .
H65A H 0.306263 0.057233 0.767277 0.201 Uiso 1 1 calc GR . . . .
H65B H 0.181081 -0.002100 0.685893 0.201 Uiso 1 1 calc GR . . . .
H65C H 0.244801 0.118560 0.723519 0.201 Uiso 1 1 calc GR . . . .
C15A C 0.9480(14) 0.2313(14) 0.5104(13) 0.058(2) Uani 0.572(10) 1 d . U P A 1
H15A H 0.904350 0.261978 0.515942 0.069 Uiso 0.572(10) 1 calc R . P A 1
C16A C 1.0232(13) 0.2706(14) 0.4741(12) 0.058(2) Uani 0.572(10) 1 d . U P A 1
H16A H 1.022532 0.321498 0.446747 0.069 Uiso 0.572(10) 1 calc R . P A 1
C17A C 1.0964(15) 0.2350(14) 0.4785(13) 0.058(2) Uani 0.572(10) 1 d . U P A 1
H17A H 1.150902 0.264712 0.458429 0.069 Uiso 0.572(10) 1 calc R . P A 1
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 136.148(14) 2_656 . ?
O2 Dy1 Dy1 36.07(10) 2_656 2_656 ?
O2 Dy1 Dy1 37.62(10) . 2_656 ?
O2 Dy1 Dy2 158.70(10) . . ?
O2 Dy1 Dy2 103.60(10) 2_656 . ?
O2 Dy1 O2 73.68(16) . 2_656 ?
O2 Dy1 O5 88.38(16) . . ?
O2 Dy1 O3 136.62(14) . . ?
O2 Dy1 O6 111.95(16) . . ?
O2 Dy1 O11 75.91(15) 2_656 . ?
O2 Dy1 O11 79.86(16) . . ?
O2 Dy1 O1 139.39(14) . 2_656 ?
O2 Dy1 O1 69.20(14) 2_656 2_656 ?
O2 Dy1 N1 73.59(15) . . ?
O2 Dy1 N1 139.68(15) 2_656 . ?
O5 Dy1 Dy1 114.09(12) . 2_656 ?
O5 Dy1 Dy2 107.60(13) . . ?
O5 Dy1 O2 131.99(15) . 2_656 ?
O5 Dy1 O3 87.79(16) . . ?
O5 Dy1 O6 70.47(16) . . ?
O5 Dy1 O11 145.08(16) . . ?
O5 Dy1 O1 129.09(16) . 2_656 ?
O5 Dy1 N1 69.41(16) . . ?
O3 Dy1 Dy1 153.79(10) . 2_656 ?
O3 Dy1 Dy2 34.68(10) . . ?
O3 Dy1 O2 135.20(14) . 2_656 ?
O3 Dy1 O6 107.28(16) . . ?
O3 Dy1 O11 79.02(16) . . ?
O3 Dy1 O1 68.96(14) . 2_656 ?
O3 Dy1 N1 64.68(15) . . ?
O6 Dy1 Dy1 94.15(12) . 2_656 ?
O6 Dy1 Dy2 87.15(12) . . ?
O6 Dy1 O2 75.71(15) . 2_656 ?
O6 Dy1 O11 144.34(16) . . ?
O6 Dy1 O1 74.29(15) . 2_656 ?
O6 Dy1 N1 139.29(16) . . ?
O11 Dy1 Dy1 74.77(13) . 2_656 ?
O11 Dy1 Dy2 79.01(13) . . ?
O11 Dy1 N1 75.73(16) . . ?
O1 Dy1 Dy1 103.88(10) 2_656 2_656 ?
O1 Dy1 Dy2 34.77(10) 2_656 . ?
O1 Dy1 O11 75.74(15) 2_656 . ?
O1 Dy1 N1 128.98(15) 2_656 . ?
N1 Dy1 Dy1 108.15(11) . 2_656 ?
N1 Dy1 Dy2 98.44(11) . . ?
O10 Dy2 Dy1 117.66(13) . . ?
O10 Dy2 O3 138.56(16) . . ?
O10 Dy2 O8 143.68(16) . . ?
O10 Dy2 O1 85.96(16) . 2_656 ?
O10 Dy2 O7 73.81(16) . . ?
O10 Dy2 O9 71.22(16) . . ?
O10 Dy2 O4 81.29(18) . . ?
O10 Dy2 N3 125.08(16) . . ?
O3 Dy2 Dy1 34.09(10) . . ?
O3 Dy2 O8 74.61(14) . . ?
O3 Dy2 O9 78.62(15) . . ?
O3 Dy2 O4 126.91(16) . . ?
O3 Dy2 N3 64.19(16) . . ?
O8 Dy2 Dy1 81.12(11) . . ?
O8 Dy2 O4 86.70(18) . . ?
O8 Dy2 N3 77.57(16) . . ?
O1 Dy2 Dy1 35.68(10) 2_656 . ?
O1 Dy2 O3 69.28(14) 2_656 . ?
O1 Dy2 O8 97.86(16) 2_656 . ?
O1 Dy2 O9 95.82(16) 2_656 . ?
O1 Dy2 O4 163.76(16) 2_656 . ?
O1 Dy2 N3 132.78(16) 2_656 . ?
O7 Dy2 Dy1 110.24(11) . . ?
O7 Dy2 O3 133.95(15) . . ?
O7 Dy2 O8 70.40(15) . . ?
O7 Dy2 O1 86.74(15) . 2_656 ?
O7 Dy2 O9 144.64(16) . . ?
O7 Dy2 O4 80.10(16) . . ?
O7 Dy2 N3 132.31(16) . . ?
O9 Dy2 Dy1 90.70(12) . . ?
O9 Dy2 O8 143.15(16) . . ?
O9 Dy2 O4 89.57(17) . . ?
O9 Dy2 N3 68.10(16) . . ?
O4 Dy2 Dy1 159.97(12) . . ?
O4 Dy2 N3 63.39(17) . . ?
N3 Dy2 Dy1 98.28(12) . . ?
C53 O10 Dy2 134.3(4) . . ?
Dy1 O2 Dy1 106.31(16) . 2_656 ?
C1 O2 Dy1 115.9(3) . 2_656 ?
C1 O2 Dy1 137.8(4) . . ?
C21 O5 Dy1 140.1(4) . . ?
Dy1 O3 Dy2 111.23(16) . . ?
C8 O3 Dy1 121.7(4) . . ?
C8 O3 Dy2 125.9(4) . . ?
C23 O6 Dy1 139.7(4) . . ?
C38 O8 Dy2 134.3(4) . . ?
C60 O11 Dy1 132.7(4) . . ?
Dy2 O1 Dy1 109.56(16) 2_656 2_656 ?
C2 O1 Dy1 115.2(3) . 2_656 ?
C2 O1 Dy2 134.7(4) . 2_656 ?
C36 O7 Dy2 131.0(4) . . ?
C51 O9 Dy2 135.2(5) . . ?
C8 N2 N1 110.6(5) . . ?
C14 O4 Dy2 127.3(4) . . ?
N2 N1 Dy1 117.5(4) . . ?
C7 N1 Dy1 129.4(4) . . ?
C7 N1 N2 112.4(5) . . ?
C9 N3 Dy2 119.3(4) . . ?
C13 N3 Dy2 120.9(5) . . ?
C13 N3 C9 118.8(6) . . ?
O1 C2 C1 117.5(5) . . ?
O1 C2 C3 122.7(6) . . ?
C3 C2 C1 119.8(6) . . ?
O3 C8 N2 125.2(6) . . ?
O3 C8 C9 116.0(6) . . ?
N2 C8 C9 118.7(6) . . ?
C50 C49 C48 121.2(8) . . ?
O9 C51 C50 117.9(7) . . ?
O9 C51 C52 124.0(7) . . ?
C52 C51 C50 118.1(6) . . ?
N3 C9 C8 113.0(6) . . ?
N3 C9 C10 123.5(6) . . ?
C10 C9 C8 123.4(6) . . ?
C9 C10 C11 117.1(7) . . ?
N1 C7 C6 127.0(6) . . ?
O8 C38 C39 116.7(6) . . ?
O8 C38 C37 122.8(7) . . ?
C37 C38 C39 120.4(6) . . ?
O2 C1 C2 117.9(5) . . ?
O2 C1 C6 124.2(5) . . ?
C6 C1 C2 118.0(5) . . ?
C5 C4 C3 120.9(6) . . ?
N3 C13 C12 121.5(7) . . ?
N3 C13 C14 117.5(6) . . ?
C12 C13 C14 121.0(6) . . ?
O7 C36 C35 116.1(6) . . ?
O7 C36 C37 124.8(6) . . ?
C37 C36 C35 118.9(6) . . ?
C4 C5 C6 119.9(6) . . ?
C1 C6 C7 123.8(6) . . ?
C1 C6 C5 120.6(6) . . ?
C5 C6 C7 115.6(6) . . ?
C11 C12 C13 118.7(7) . . ?
O11 C60 C61 112.8(6) . . ?
C43 C44 C39 121.3(7) . . ?
O10 C53 C54 116.7(6) . . ?
O10 C53 C52 123.2(7) . . ?
C52 C53 C54 120.1(6) . . ?
C59 C58 C57 122.1(8) . . ?
C12 C11 C10 120.4(7) . . ?
C19 C18 C17B 121.0(12) . . ?
C17A C18 C19 120.0(11) . . ?
O5 C21 C22 123.4(6) . . ?
O5 C21 C20 116.4(6) . . ?
C22 C21 C20 120.2(6) . . ?
O6 C23 C22 123.5(6) . . ?
O6 C23 C24 115.6(6) . . ?
C22 C23 C24 120.8(6) . . ?
C44 C39 C38 120.6(6) . . ?
C44 C39 C40 117.8(7) . . ?
C40 C39 C38 121.6(7) . . ?
C2 C3 C4 120.7(6) . . ?
C34 C35 C36 121.7(7) . . ?
C34 C35 C30 119.2(7) . . ?
C30 C35 C36 119.0(7) . . ?
C20 C19 C18 121.7(8) . . ?
C23 C22 C21 122.8(6) . . ?
C38 C37 C36 123.4(7) . . ?
C56 C57 C58 118.7(9) . . ?
C49 C50 C51 123.1(7) . . ?
C49 C50 C45 118.1(7) . . ?
C45 C50 C51 118.8(7) . . ?
C24 C25 C26 120.6(8) . . ?
C44 C43 C42 119.4(8) . . ?
C35 C34 C33 121.2(10) . . ?
C24 C29 C28 122.4(7) . . ?
C47 C46 C45 120.6(9) . . ?
C27 C26 C25 119.9(8) . . ?
C25 C24 C23 123.3(7) . . ?
C25 C24 C29 117.5(7) . . ?
C29 C24 C23 119.2(6) . . ?
C47 C48 C49 121.0(8) . . ?
C19 C20 C21 125.6(7) . . ?
C19 C20 C15B 113.8(11) . . ?
C19 C20 C15A 116.9(9) . . ?
C15B C20 C21 116.4(10) . . ?
C15A C20 C21 114.9(9) . . ?
C59 C54 C53 119.9(7) . . ?
C55 C54 C53 121.1(7) . . ?
C55 C54 C59 118.9(7) . . ?
C53 C52 C51 123.3(7) . . ?
C58 C59 C54 119.5(8) . . ?
O4 C14 C13 109.2(6) . . ?
C27 C28 C29 118.5(8) . . ?
C32 C33 C34 118.8(10) . . ?
C50 C45 C46 119.2(9) . . ?
C48 C47 C46 119.8(8) . . ?
C57 C56 C55 121.4(9) . . ?
C31 C30 C35 121.1(9) . . ?
C54 C55 C56 119.4(8) . . ?
C41 C40 C39 121.1(8) . . ?
C42 C41 C40 120.0(8) . . ?
C30 C31 C32 117.6(10) . . ?
C41 C42 C43 120.3(8) . . ?
C33 C32 C31 122.1(9) . . ?
C16B C15B C20 118.5(18) . . ?
C16B C17B C18 118(2) . . ?
C17B C16B C15B 123(2) . . ?
C28 C27 C26 121.1(8) . . ?
O12 C62 C63 114.3(8) . . ?
O13 C64 C65 108.3(11) . . ?
C20 C15A C16A 118.8(14) . . ?
C17A C16A C15A 119.7(16) . . ?
C18 C17A C16A 120.0(15) . . ?
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 3.7026(6) 2_656 ?
Dy1 Dy2 3.8339(5) . ?
Dy1 O2 2.355(4) 2_656 ?
Dy1 O2 2.272(4) . ?
Dy1 O5 2.303(4) . ?
Dy1 O3 2.305(4) . ?
Dy1 O6 2.316(4) . ?
Dy1 O11 2.477(5) . ?
Dy1 O1 2.373(4) 2_656 ?
Dy1 N1 2.508(5) . ?
Dy2 O10 2.314(5) . ?
Dy2 O3 2.340(4) . ?
Dy2 O8 2.388(4) . ?
Dy2 O1 2.320(4) 2_656 ?
Dy2 O7 2.319(4) . ?
Dy2 O9 2.343(4) . ?
Dy2 O4 2.391(5) . ?
Dy2 N3 2.526(5) . ?
O10 C53 1.281(8) . ?
O2 C1 1.335(7) . ?
O5 C21 1.254(7) . ?
O3 C8 1.311(7) . ?
O6 C23 1.254(7) . ?
O8 C38 1.271(8) . ?
O11 C60 1.396(8) . ?
O1 C2 1.354(7) . ?
O7 C36 1.265(8) . ?
O9 C51 1.257(8) . ?
N2 N1 1.413(7) . ?
N2 C8 1.313(8) . ?
O4 C14 1.422(8) . ?
N1 C7 1.289(8) . ?
N3 C9 1.354(8) . ?
N3 C13 1.338(8) . ?
O12 C62 1.415(9) . ?
C2 C1 1.434(8) . ?
C2 C3 1.389(8) . ?
C8 C9 1.484(9) . ?
C49 C50 1.366(10) . ?
C49 C48 1.368(11) . ?
C51 C50 1.496(9) . ?
C51 C52 1.415(10) . ?
C9 C10 1.378(9) . ?
C10 C11 1.393(10) . ?
C7 C6 1.454(8) . ?
C38 C39 1.477(9) . ?
C38 C37 1.384(10) . ?
C1 C6 1.410(8) . ?
C4 C5 1.369(9) . ?
C4 C3 1.389(9) . ?
C13 C12 1.397(10) . ?
C13 C14 1.494(10) . ?
C36 C35 1.505(9) . ?
C36 C37 1.388(9) . ?
C5 C6 1.413(8) . ?
C61 C60 1.490(10) . ?
C12 C11 1.382(10) . ?
C44 C39 1.387(10) . ?
C44 C43 1.380(10) . ?
C53 C54 1.486(10) . ?
C53 C52 1.385(9) . ?
O13 C64 1.403(12) . ?
C58 C57 1.374(12) . ?
C58 C59 1.371(11) . ?
C18 C19 1.373(11) . ?
C18 C17B 1.39(2) . ?
C18 C17A 1.341(19) . ?
C21 C22 1.403(9) . ?
C21 C20 1.504(10) . ?
C23 C22 1.392(9) . ?
C23 C24 1.488(9) . ?
C39 C40 1.390(10) . ?
C35 C34 1.378(11) . ?
C35 C30 1.400(11) . ?
C19 C20 1.349(10) . ?
C57 C56 1.348(12) . ?
C50 C45 1.384(11) . ?
C25 C26 1.393(10) . ?
C25 C24 1.382(9) . ?
C43 C42 1.386(12) . ?
C34 C33 1.381(12) . ?
C29 C24 1.383(10) . ?
C29 C28 1.388(10) . ?
C46 C45 1.391(11) . ?
C46 C47 1.360(12) . ?
C26 C27 1.367(11) . ?
C48 C47 1.325(12) . ?
C20 C15B 1.48(2) . ?
C20 C15A 1.398(17) . ?
C54 C59 1.398(10) . ?
C54 C55 1.383(10) . ?
C28 C27 1.359(11) . ?
C33 C32 1.371(15) . ?
C56 C55 1.408(12) . ?
C30 C31 1.379(12) . ?
C40 C41 1.381(11) . ?
C41 C42 1.363(13) . ?
C31 C32 1.407(14) . ?
C15B C16B 1.41(3) . ?
C17B C16B 1.31(3) . ?
C62 C63 1.488(13) . ?
C64 C65 1.505(16) . ?
C15A C16A 1.41(2) . ?
C16A C17A 1.36(2) . ?
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 -18.7(6) 2_656 . . . ?
Dy1 O2 C1 C2 163.1(4) . . . . ?
Dy1 O2 C1 C6 161.0(4) 2_656 . . . ?
Dy1 O2 C1 C6 -17.1(9) . . . . ?
Dy1 O5 C21 C22 -1.5(12) . . . . ?
Dy1 O5 C21 C20 178.4(5) . . . . ?
Dy1 O3 C8 N2 0.8(8) . . . . ?
Dy1 O3 C8 C9 179.1(4) . . . . ?
Dy1 O6 C23 C22 2.0(11) . . . . ?
Dy1 O6 C23 C24 -175.9(5) . . . . ?
Dy1 O11 C60 C61 178.6(5) . . . . ?
Dy1 O1 C2 C1 12.9(6) 2_656 . . . ?
Dy1 O1 C2 C3 -166.3(5) 2_656 . . . ?
Dy1 N1 C7 C6 11.5(9) . . . . ?
Dy2 O10 C53 C54 -153.5(5) . . . . ?
Dy2 O10 C53 C52 27.9(11) . . . . ?
Dy2 O3 C8 N2 -165.9(5) . . . . ?
Dy2 O3 C8 C9 12.3(7) . . . . ?
Dy2 O8 C38 C39 169.5(4) . . . . ?
Dy2 O8 C38 C37 -8.9(11) . . . . ?
Dy2 O1 C2 C1 -176.7(4) 2_656 . . . ?
Dy2 O1 C2 C3 4.0(9) 2_656 . . . ?
Dy2 O7 C36 C35 -148.7(5) . . . . ?
Dy2 O7 C36 C37 36.3(10) . . . . ?
Dy2 O9 C51 C50 167.9(5) . . . . ?
Dy2 O9 C51 C52 -10.7(11) . . . . ?
Dy2 O4 C14 C13 -10.5(8) . . . . ?
Dy2 N3 C9 C8 -7.6(7) . . . . ?
Dy2 N3 C9 C10 168.7(5) . . . . ?
Dy2 N3 C13 C12 -169.7(5) . . . . ?
Dy2 N3 C13 C14 10.4(8) . . . . ?
O10 C53 C54 C59 -31.5(10) . . . . ?
O10 C53 C54 C55 144.4(7) . . . . ?
O10 C53 C52 C51 2.5(12) . . . . ?
O2 C1 C6 C7 -3.6(9) . . . . ?
O2 C1 C6 C5 177.0(6) . . . . ?
O5 C21 C22 C23 1.2(12) . . . . ?
O5 C21 C20 C19 -176.4(9) . . . . ?
O5 C21 C20 C15B -20.8(15) . . . . ?
O5 C21 C20 C15A 22.7(14) . . . . ?
O3 C8 C9 N3 -2.0(8) . . . . ?
O3 C8 C9 C10 -178.3(6) . . . . ?
O6 C23 C22 C21 -1.4(11) . . . . ?
O6 C23 C24 C25 -164.0(7) . . . . ?
O6 C23 C24 C29 19.4(10) . . . . ?
O8 C38 C39 C44 -26.0(10) . . . . ?
O8 C38 C39 C40 153.2(7) . . . . ?
O8 C38 C37 C36 -14.3(11) . . . . ?
O1 C2 C1 O2 3.8(8) . . . . ?
O1 C2 C1 C6 -176.0(5) . . . . ?
O1 C2 C3 C4 178.1(6) . . . . ?
O7 C36 C35 C34 155.4(7) . . . . ?
O7 C36 C35 C30 -19.9(10) . . . . ?
O7 C36 C37 C38 1.0(12) . . . . ?
O9 C51 C50 C49 146.1(8) . . . . ?
O9 C51 C50 C45 -32.0(10) . . . . ?
O9 C51 C52 C53 -10.6(12) . . . . ?
N2 N1 C7 C6 -178.6(6) . . . . ?
N2 C8 C9 N3 176.4(5) . . . . ?
N2 C8 C9 C10 0.1(10) . . . . ?
N1 N2 C8 O3 3.3(8) . . . . ?
N1 N2 C8 C9 -174.9(5) . . . . ?
N1 C7 C6 C1 4.5(10) . . . . ?
N1 C7 C6 C5 -176.1(6) . . . . ?
N3 C9 C10 C11 0.3(10) . . . . ?
N3 C13 C12 C11 2.0(11) . . . . ?
N3 C13 C14 O4 -0.8(9) . . . . ?
C2 C1 C6 C7 176.1(6) . . . . ?
C2 C1 C6 C5 -3.2(9) . . . . ?
C8 N2 N1 Dy1 -5.5(6) . . . . ?
C8 N2 N1 C7 -176.7(5) . . . . ?
C8 C9 C10 C11 176.3(6) . . . . ?
C49 C50 C45 C46 1.8(14) . . . . ?
C49 C48 C47 C46 0.7(16) . . . . ?
C51 C50 C45 C46 180.0(8) . . . . ?
C9 N3 C13 C12 -1.5(9) . . . . ?
C9 N3 C13 C14 178.5(6) . . . . ?
C9 C10 C11 C12 0.2(11) . . . . ?
C38 C39 C40 C41 -178.7(8) . . . . ?
C1 C2 C3 C4 -1.1(10) . . . . ?
C4 C5 C6 C7 -178.4(6) . . . . ?
C4 C5 C6 C1 1.0(10) . . . . ?
C13 N3 C9 C8 -176.0(5) . . . . ?
C13 N3 C9 C10 0.4(10) . . . . ?
C13 C12 C11 C10 -1.3(11) . . . . ?
C36 C35 C34 C33 -177.2(8) . . . . ?
C36 C35 C30 C31 179.0(7) . . . . ?
C5 C4 C3 C2 -1.2(11) . . . . ?
C12 C13 C14 O4 179.3(6) . . . . ?
C44 C39 C40 C41 0.5(12) . . . . ?
C44 C43 C42 C41 -1.7(15) . . . . ?
C53 C54 C59 C58 176.2(7) . . . . ?
C53 C54 C55 C56 -175.5(8) . . . . ?
C58 C57 C56 C55 -0.2(16) . . . . ?
C18 C19 C20 C21 179.9(10) . . . . ?
C18 C19 C20 C15B 23.7(18) . . . . ?
C18 C19 C20 C15A -19.5(18) . . . . ?
C18 C17B C16B C15B -4(4) . . . . ?
C21 C20 C15B C16B -173.4(17) . . . . ?
C21 C20 C15A C16A 179.0(13) . . . . ?
C39 C38 C37 C36 167.4(7) . . . . ?
C39 C44 C43 C42 0.6(14) . . . . ?
C39 C40 C41 C42 -1.6(14) . . . . ?
C3 C2 C1 O2 -176.9(5) . . . . ?
C3 C2 C1 C6 3.3(8) . . . . ?
C3 C4 C5 C6 1.2(11) . . . . ?
C35 C36 C37 C38 -173.8(7) . . . . ?
C35 C34 C33 C32 -1.7(15) . . . . ?
C35 C30 C31 C32 -1.6(13) . . . . ?
C19 C18 C17B C16B 12(3) . . . . ?
C19 C18 C17A C16A -8(3) . . . . ?
C19 C20 C15B C16B -15(3) . . . . ?
C19 C20 C15A C16A 16(2) . . . . ?
C22 C21 C20 C19 3.5(14) . . . . ?
C22 C21 C20 C15B 159.2(13) . . . . ?
C22 C21 C20 C15A -157.4(11) . . . . ?
C22 C23 C24 C25 18.0(11) . . . . ?
C22 C23 C24 C29 -158.5(8) . . . . ?
C37 C38 C39 C44 152.4(7) . . . . ?
C37 C38 C39 C40 -28.4(11) . . . . ?
C37 C36 C35 C34 -29.3(10) . . . . ?
C37 C36 C35 C30 155.4(7) . . . . ?
C57 C58 C59 C54 -1.0(13) . . . . ?
C57 C56 C55 C54 -0.4(15) . . . . ?
C50 C49 C48 C47 -0.8(15) . . . . ?
C50 C51 C52 C53 170.7(7) . . . . ?
C25 C26 C27 C28 -0.4(15) . . . . ?
C43 C44 C39 C38 179.2(7) . . . . ?
C43 C44 C39 C40 0.0(12) . . . . ?
C34 C35 C30 C31 3.6(12) . . . . ?
C34 C33 C32 C31 3.8(17) . . . . ?
C29 C28 C27 C26 -0.8(15) . . . . ?
C26 C25 C24 C23 -176.9(7) . . . . ?
C26 C25 C24 C29 -0.3(12) . . . . ?
C24 C23 C22 C21 176.4(7) . . . . ?
C24 C25 C26 C27 1.0(14) . . . . ?
C24 C29 C28 C27 1.5(15) . . . . ?
C48 C49 C50 C51 -178.6(8) . . . . ?
C48 C49 C50 C45 -0.4(13) . . . . ?
C20 C21 C22 C23 -178.7(7) . . . . ?
C20 C15B C16B C17B 6(4) . . . . ?
C20 C15A C16A C17A -9(3) . . . . ?
C54 C53 C52 C51 -176.0(7) . . . . ?
C52 C51 C50 C49 -35.2(11) . . . . ?
C52 C51 C50 C45 146.7(8) . . . . ?
C52 C53 C54 C59 147.1(7) . . . . ?
C52 C53 C54 C55 -37.0(11) . . . . ?
C59 C58 C57 C56 1.0(15) . . . . ?
C59 C54 C55 C56 0.4(12) . . . . ?
C14 C13 C12 C11 -178.0(7) . . . . ?
C28 C29 C24 C23 175.8(8) . . . . ?
C28 C29 C24 C25 -1.0(13) . . . . ?
C45 C46 C47 C48 0.7(17) . . . . ?
C47 C46 C45 C50 -1.9(16) . . . . ?
C30 C35 C34 C33 -1.9(13) . . . . ?
C30 C31 C32 C33 -2.1(15) . . . . ?
C55 C54 C59 C58 0.3(11) . . . . ?
C40 C41 C42 C43 2.2(16) . . . . ?
C17B C18 C19 C20 -23(2) . . . . ?
C15A C16A C17A C18 5(3) . . . . ?
C17A C18 C19 C20 15(2) . . . . ?
