#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:21:30 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059572.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_7059572
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         'C124 H102 Dy4 N6 O22, 2(C3 H8 O)'
_chemical_formula_sum            'C130 H118 Dy4 N6 O24'
_chemical_formula_weight         2798.30
_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             2020-04-12
_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                97.430(3)
_cell_angle_beta                 112.097(3)
_cell_angle_gamma                112.311(3)
_cell_formula_units_Z            1
_cell_length_a                   14.7864(10)
_cell_length_b                   15.1898(10)
_cell_length_c                   16.7985(10)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.34
_cell_volume                     3066.8(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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_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  0.1049
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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            60339
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.341
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.480
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0860 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.8151.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.829
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         12000
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0649P)²+54.1172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8384
_reflns_number_total             12000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01830a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 7059569--7059572.cif.

 Adding full bibliography for 7059569--7059572.cif.
;
_cod_database_code               7059572
_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   0.723
_shelx_estimated_absorpt_t_min   0.565
_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-H11A
 0.87 with sigma of 0.01
 C61-C62
 1.5 with sigma of 0.02
 H17A_$1-H62B_$2
 2.2 with sigma of 0.02
 H62C_$3-H17A_$4
 2.2 with sigma of 0.02
 H62A_$5-H58_$6
 2.15 with sigma of 0.02
 H17B_$7-H62B_$1
 2.13 with sigma of 0.02
 H60B-H62A
 2.2 with sigma of 0.02
 O4-H4
 0.87 with sigma of 0.01
 C60-H11A
 1.965886 with sigma of 0.02
 Dy1-H11A
 2.949717 with sigma of 0.02
 C14-H4
 1.887108 with sigma of 0.02
 Dy2-H4
 2.961912 with sigma of 0.02
3. Rigid bond restraints
 C62, C61, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C58 \\sim C59 \\sim C54: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C62 \\sim C61 \\sim C60: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C16B) = Uanis(C16A)
Uanis(C20A) = Uanis(C15A) = Uanis(C16A) = Uanis(C17A) = Uanis(C20B) =
Uanis(C15B) = Uanis(C17B)
5. Others
 Sof(H19A)=Sof(H18A)=Sof(C15A)=Sof(H15A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=
 Sof(H16A)=Sof(C20A)=1-FVAR(1)
 Sof(H19)=Sof(H18)=Sof(C17B)=Sof(H17B)=Sof(C16B)=Sof(H16B)=Sof(C15B)=Sof(H15B)=
 Sof(C20B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C64(H64A,H64B), C63(H63A,H63B), C60(H60A,H60B), C61(H61A,H61B)
6.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C7(H7), C10(H10), C11(H11), C12(H12), C34(H34), C25(H25), C3(H3),
 C4(H4A), C5(H5), C52(H52), C33(H33), C22(H22), C45(H45), C28(H28), C59(H59),
 C58(H58), C57(H57), C56(H56), C55(H55), C30(H30), C48(H48), C40(H40), C27(H27),
  C49(H49), C44(H44), C41(H41), C29(H29), C26(H26), C42(H42), C46(H46),
 C47(H47), C31(H31), C32(H32), C43(H43), C19(H19), C19(H19A), C18(H18),
 C18(H18A), C17B(H17B), C16B(H16B), C15B(H15B), C15A(H15A), C17A(H17A),
 C16A(H16A)
6.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C54(C59,C58,C57,C56,C55), C19(C18,C17B,C16B,C15B,C20B)
6.d Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C62(H62A,H62B,H62C)
6.e 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 0.37207(4) 0.38201(3) 0.42393(3) 0.01833(13) Uani 1 1 d D . . . .
Dy2 Dy 0.25749(4) 0.18809(3) 0.19456(3) 0.02190(14) Uani 1 1 d D . . . .
O3 O 0.2745(5) 0.2144(5) 0.3411(4) 0.0211(14) Uani 1 1 d . . . . .
O9 O 0.3683(6) 0.2048(6) 0.1241(5) 0.0334(18) Uani 1 1 d . . . . .
O6 O 0.2916(7) 0.4705(7) 0.3496(6) 0.042(2) Uani 1 1 d . . . . .
O5 O 0.2254(7) 0.3677(7) 0.4501(6) 0.045(2) Uani 1 1 d . . . . .
O7 O 0.1964(6) 0.2506(6) 0.0783(5) 0.0309(17) Uani 1 1 d . . . . .
O10 O 0.3766(7) 0.1212(6) 0.2582(5) 0.0375(19) Uani 1 1 d . . . . .
O2 O 0.4840(5) 0.4769(5) 0.5719(4) 0.0217(14) Uani 1 1 d . . . . .
N1 N 0.3409(7) 0.2646(6) 0.5132(5) 0.0214(18) Uani 1 1 d . . . . .
O8 O 0.0902(6) 0.1909(6) 0.1772(5) 0.0313(18) Uani 1 1 d . . . . .
O4 O 0.1404(7) 0.0346(6) 0.0715(5) 0.0355(19) Uani 1 1 d D . . . .
H4 H 0.125(9) 0.0314(19) 0.0154(13) 0.053 Uiso 1 1 d DR . . . .
N2 N 0.2752(7) 0.1611(6) 0.4643(5) 0.0255(19) Uani 1 1 d . . . . .
C8 C 0.2467(8) 0.1438(7) 0.3790(7) 0.021(2) Uani 1 1 d . . . . .
O12 O 0.0840(7) 0.0114(6) -0.0985(5) 0.0376(19) Uani 1 1 d . . . . .
H12A H 0.040170 -0.048111 -0.132417 0.056 Uiso 1 1 calc GR . . . .
N3 N 0.1640(7) 0.0321(6) 0.2305(6) 0.0239(18) Uani 1 1 d . . . . .
C9 C 0.1859(8) 0.0398(7) 0.3180(7) 0.023(2) Uani 1 1 d . . . . .
C37 C 0.0784(9) 0.3073(8) 0.1021(8) 0.032(3) Uani 1 1 d . . . . .
H37 H 0.050393 0.354029 0.092573 0.039 Uiso 1 1 calc R . . . .
C36 C 0.1541(8) 0.3087(8) 0.0696(7) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.3638(8) 0.2846(8) 0.5977(6) 0.024(2) Uani 1 1 d . . . . .
H7 H 0.334290 0.229373 0.617254 0.028 Uiso 1 1 calc R . . . .
C24 C 0.1956(10) 0.5512(9) 0.2739(8) 0.035(3) Uani 1 1 d . . . . .
C13 C 0.1128(9) -0.0588(8) 0.1701(7) 0.030(2) Uani 1 1 d . . . . .
C51 C 0.4229(9) 0.1623(8) 0.1112(8) 0.031(2) Uani 1 1 d . . . . .
C38 C 0.0424(9) 0.2427(8) 0.1466(7) 0.031(3) Uani 1 1 d . . . . .
C10 C 0.1557(10) -0.0437(8) 0.3464(8) 0.037(3) Uani 1 1 d . . . . .
H10 H 0.171759 -0.036443 0.407902 0.045 Uiso 1 1 calc R . . . .
C11 C 0.1015(11) -0.1381(9) 0.2829(9) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.080356 -0.196567 0.300622 0.054 Uiso 1 1 calc R . . . .
C35 C 0.1801(10) 0.3750(9) 0.0149(8) 0.039(3) Uani 1 1 d . . . . .
C23 C 0.2092(9) 0.4851(8) 0.3326(8) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.0783(10) -0.1466(8) 0.1934(8) 0.039(3) Uani 1 1 d . . . . .
H12 H 0.039804 -0.210688 0.148779 0.047 Uiso 1 1 calc R . . . .
C34 C 0.1710(12) 0.4624(11) 0.0245(10) 0.058(4) Uani 1 1 d . . . . .
H34 H 0.143640 0.478950 0.063952 0.070 Uiso 1 1 calc R . . . .
C25 C 0.0967(11) 0.5542(9) 0.2283(8) 0.041(3) Uani 1 1 d . . . . .
H25 H 0.032788 0.511148 0.231555 0.049 Uiso 1 1 calc R . . . .
C53 C 0.4344(10) 0.0887(9) 0.2353(8) 0.037(3) Uani 1 1 d . . . . .
C21 C 0.1511(11) 0.3939(11) 0.4278(10) 0.046(3) Uani 1 1 d . . . . .
C50 C 0.4542(10) 0.1778(10) 0.0374(8) 0.037(3) Uani 1 1 d . . . . .
C1 C 0.4904(5) 0.4719(4) 0.6535(3) 0.020(2) Uani 1 1 d . . . . .
C2 C 0.5568(5) 0.5608(4) 0.7257(4) 0.024(2) Uani 1 1 d G . . . .
C3 C 0.5634(6) 0.5617(4) 0.8106(3) 0.031(3) Uani 1 1 d G . . . .
H3 H 0.608735 0.622429 0.859972 0.038 Uiso 1 1 calc R . . . .
C4 C 0.5036(6) 0.4737(5) 0.8233(3) 0.036(3) Uani 1 1 d G . . . .
H4A H 0.508069 0.474258 0.881297 0.043 Uiso 1 1 calc R . . . .
C5 C 0.4372(6) 0.3848(4) 0.7511(4) 0.033(3) Uani 1 1 d G . . . .
H5 H 0.396310 0.324625 0.759742 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4306(5) 0.3839(4) 0.6662(3) 0.021(2) Uani 1 1 d G . . . .
C52 C 0.4537(10) 0.1032(10) 0.1615(8) 0.040(3) Uani 1 1 d . . . . .
H52 H 0.490313 0.070572 0.144542 0.047 Uiso 1 1 calc R . . . .
C33 C 0.2014(15) 0.5262(13) -0.0229(15) 0.080(5) Uani 1 1 d . . . . .
H33 H 0.197516 0.587502 -0.014919 0.096 Uiso 1 1 calc R . . . .
C22 C 0.1366(10) 0.4484(9) 0.3674(8) 0.037(3) Uani 1 1 d . . . . .
H22 H 0.074592 0.460608 0.349608 0.045 Uiso 1 1 calc R . . . .
C45 C 0.4822(10) 0.2710(10) 0.0230(9) 0.048(3) Uani 1 1 d . . . . .
H45 H 0.481525 0.323380 0.060044 0.058 Uiso 1 1 calc R . . . .
C28 C 0.2793(13) 0.6776(12) 0.2151(11) 0.061(4) Uani 1 1 d . . . . .
H28 H 0.342364 0.720377 0.210587 0.073 Uiso 1 1 calc R . . . .
C54 C 0.4855(8) 0.0377(7) 0.2929(6) 0.053(3) Uani 1 1 d . U . . .
C59 C 0.4277(7) -0.0106(6) 0.3363(7) 0.076(4) Uani 1 1 d G U . . .
H59 H 0.361853 -0.008033 0.328657 0.091 Uiso 1 1 calc R . . . .
C58 C 0.4664(10) -0.0627(7) 0.3910(7) 0.094(5) Uani 1 1 d G U . . .
H58 H 0.426895 -0.095676 0.420741 0.113 Uiso 1 1 calc DR . . . .
C57 C 0.5627(10) -0.0664(9) 0.4023(8) 0.097(6) Uani 1 1 d G U . . .
H57 H 0.589136 -0.102028 0.439651 0.117 Uiso 1 1 calc R . . . .
C56 C 0.6205(7) -0.0182(7) 0.3588(8) 0.082(5) Uani 1 1 d G U . . .
H56 H 0.686336 -0.020737 0.366476 0.098 Uiso 1 1 calc R . . . .
C55 C 0.5818(8) 0.0339(7) 0.3041(7) 0.068(4) Uani 1 1 d G U . . .
H55 H 0.621295 0.066908 0.274392 0.081 Uiso 1 1 calc R . . . .
C39 C -0.0531(10) 0.2313(9) 0.1600(9) 0.039(3) Uani 1 1 d . . . . .
C14 C 0.0958(10) -0.0636(8) 0.0760(7) 0.035(3) Uani 1 1 d D . . . .
H14A H 0.132445 -0.099764 0.058882 0.042 Uiso 1 1 calc R . . . .
H14B H 0.015986 -0.100561 0.033041 0.042 Uiso 1 1 calc R . . . .
C30 C 0.2176(12) 0.3494(13) -0.0444(9) 0.060(4) Uani 1 1 d . . . . .
H30 H 0.223863 0.289185 -0.051009 0.072 Uiso 1 1 calc R . . . .
C48 C 0.4909(19) 0.1244(17) -0.0834(12) 0.097(8) Uani 1 1 d . . . . .
H48 H 0.495225 0.074327 -0.119774 0.116 Uiso 1 1 calc R . . . .
C64 C 0.1308(13) 0.0682(13) -0.2112(10) 0.066(4) Uani 1 1 d . . . . .
H64A H 0.091176 0.108316 -0.212656 0.079 Uiso 1 1 calc R . . . .
H64B H 0.077583 0.002037 -0.258234 0.079 Uiso 1 1 calc R . . . .
C40 C -0.0661(11) 0.2010(11) 0.2309(9) 0.047(3) Uani 1 1 d . . . . .
H40 H -0.010815 0.188285 0.271237 0.056 Uiso 1 1 calc R . . . .
C27 C 0.1825(15) 0.6812(12) 0.1722(11) 0.064(4) Uani 1 1 d . . . . .
H27 H 0.178392 0.726175 0.138264 0.077 Uiso 1 1 calc R . . . .
C63 C 0.1672(11) 0.0531(11) -0.1238(9) 0.055(4) Uani 1 1 d . . . . .
H63A H 0.201772 0.008624 -0.124004 0.066 Uiso 1 1 calc R . . . .
H63B H 0.224794 0.118598 -0.077287 0.066 Uiso 1 1 calc R . . . .
C49 C 0.4606(14) 0.1031(12) -0.0143(9) 0.058(4) Uani 1 1 d . . . . .
H49 H 0.445241 0.040266 -0.003940 0.070 Uiso 1 1 calc R . . . .
C44 C -0.1362(11) 0.2474(11) 0.1025(10) 0.052(4) Uani 1 1 d . . . . .
H44 H -0.130483 0.269010 0.053243 0.062 Uiso 1 1 calc R . . . .
C41 C -0.1527(13) 0.1885(12) 0.2462(11) 0.060(4) Uani 1 1 d . . . . .
H41 H -0.157128 0.168847 0.296563 0.072 Uiso 1 1 calc R . . . .
O1 O 0.6213(6) 0.6456(5) 0.7148(4) 0.0225(15) Uani 1 1 d . . . . .
C29 C 0.2871(12) 0.6119(11) 0.2654(10) 0.051(4) Uani 1 1 d . . . . .
H29 H 0.354385 0.608860 0.293639 0.062 Uiso 1 1 calc R . . . .
C26 C 0.0909(12) 0.6192(11) 0.1784(9) 0.053(4) Uani 1 1 d . . . . .
H26 H 0.023259 0.621183 0.148248 0.063 Uiso 1 1 calc R . . . .
C42 C -0.2347(13) 0.2048(12) 0.1874(12) 0.067(5) Uani 1 1 d . . . . .
H42 H -0.296297 0.196415 0.197186 0.080 Uiso 1 1 calc R . . . .
C46 C 0.5111(13) 0.2868(15) -0.0462(11) 0.071(5) Uani 1 1 d . . . . .
H46 H 0.529340 0.349624 -0.057062 0.085 Uiso 1 1 calc R . . . .
C47 C 0.5129(17) 0.2105(17) -0.0982(12) 0.083(6) Uani 1 1 d . . . . .
H47 H 0.530562 0.220747 -0.146190 0.100 Uiso 1 1 calc R . . . .
C31 C 0.2456(16) 0.4110(15) -0.0936(12) 0.080(5) Uani 1 1 d . . . . .
H31 H 0.270158 0.393222 -0.134947 0.096 Uiso 1 1 calc R . . . .
C32 C 0.2376(16) 0.4991(15) -0.0821(13) 0.090(7) Uani 1 1 d . . . . .
H32 H 0.257511 0.541889 -0.115648 0.108 Uiso 1 1 calc R . . . .
C43 C -0.2279(14) 0.2330(15) 0.1147(14) 0.080(6) Uani 1 1 d . . . . .
H43 H -0.285291 0.242615 0.073130 0.096 Uiso 1 1 calc R . . . .
C19 C -0.0186(10) 0.3682(10) 0.4524(8) 0.061(4) Uani 1 1 d . . . . .
H19 H -0.061768 0.358135 0.390321 0.073 Uiso 0.521(12) 1 calc R . P A 1
H19A H -0.045385 0.395201 0.406176 0.073 Uiso 0.479(12) 1 calc R . P A 2
C18 C -0.0680(9) 0.3511(12) 0.5087(9) 0.094(6) Uani 1 1 d G U . A .
H18 H -0.144931 0.329402 0.485000 0.113 Uiso 0.521(12) 1 calc R . P A 1
H18A H -0.074531 0.398134 0.546386 0.113 Uiso 0.479(12) 1 calc R . P A 2
C17B C -0.0048(11) 0.3659(15) 0.5995(9) 0.089(5) Uani 0.521(12) 1 d G . P A 1
H17B H -0.038523 0.354232 0.637933 0.107 Uiso 0.521(12) 1 calc DR . P A 1
C16B C 0.1078(9) 0.3977(14) 0.6341(9) 0.089(5) Uani 0.521(12) 1 d G . P A .
H16B H 0.151048 0.407793 0.696189 0.107 Uiso 0.521(12) 1 calc R . P A .
C15B C 0.1573(9) 0.4148(16) 0.5779(12) 0.089(5) Uani 0.521(12) 1 d G . P A 1
H15B H 0.234213 0.436526 0.601512 0.107 Uiso 0.521(12) 1 calc R . P A 1
C20B C 0.0940(11) 0.4000(16) 0.4870(11) 0.089(5) Uani 0.521(12) 1 d G . P A 1
C15A C 0.056(3) 0.262(4) 0.487(3) 0.089(5) Uani 0.479(12) 1 d . . P A 2
H15A H 0.104166 0.234530 0.486483 0.107 Uiso 0.479(12) 1 calc R . P A 2
C17A C -0.113(3) 0.230(3) 0.494(2) 0.089(5) Uani 0.479(12) 1 d . . P A 2
H17A H -0.185646 0.180109 0.475926 0.107 Uiso 0.479(12) 1 calc DR . P A 2
C16A C -0.022(3) 0.218(4) 0.515(3) 0.089(5) Uani 0.479(12) 1 d . . P A 2
H16A H -0.011120 0.175997 0.551025 0.107 Uiso 0.479(12) 1 calc R . P A 2
C20A C 0.066(3) 0.348(4) 0.460(3) 0.089(5) Uani 0.479(12) 1 d . . P A 2
C65 C 0.2192(17) 0.1186(19) -0.2345(15) 0.126(10) Uani 1 1 d . . . . .
H65A H 0.261316 0.189906 -0.198541 0.190 Uiso 1 1 calc GR . . . .
H65B H 0.186956 0.111934 -0.299084 0.190 Uiso 1 1 calc GR . . . .
H65C H 0.268314 0.087810 -0.221421 0.190 Uiso 1 1 calc GR . . . .
O11 O 0.5254(7) 0.3413(7) 0.4655(8) 0.062(3) Uani 1 1 d D . . . .
H11A H 0.587(3) 0.397(3) 0.479(11) 0.093 Uiso 1 1 d DR . . . .
C60 C 0.5461(14) 0.2634(12) 0.4764(14) 0.081(4) Uani 1 1 d D U . . .
H60A H 0.486602 0.201940 0.425453 0.097 Uiso 1 1 calc R . . . .
H60B H 0.546598 0.252041 0.533208 0.097 Uiso 1 1 calc DR . . . .
C61 C 0.6580(16) 0.2830(15) 0.4798(14) 0.099(5) Uani 1 1 d D U . . .
H61A H 0.707804 0.356029 0.501420 0.118 Uiso 1 1 calc R . . . .
H61B H 0.647254 0.254337 0.418615 0.118 Uiso 1 1 calc R . . . .
C62 C 0.7104(17) 0.2314(19) 0.5473(17) 0.154(8) Uani 1 1 d D U . . .
H62A H 0.693737 0.238397 0.598264 0.230 Uiso 1 1 calc DGR . . . .
H62B H 0.790535 0.264013 0.570015 0.230 Uiso 1 1 calc DGR . . . .
H62C H 0.679194 0.160071 0.515157 0.230 Uiso 1 1 calc DGR . . . .
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 136.93(2) 2_666 . ?
O3 Dy1 Dy1 154.08(17) . 2_666 ?
O3 Dy1 Dy2 34.51(16) . . ?
O3 Dy1 O6 110.5(3) . . ?
O3 Dy1 O5 89.3(3) . . ?
O3 Dy1 O2 135.3(2) . 2_666 ?
O3 Dy1 N1 64.8(2) . . ?
O3 Dy1 O1 68.6(2) . 2_666 ?
O3 Dy1 O11 81.1(3) . . ?
O6 Dy1 Dy1 90.9(2) . 2_666 ?
O6 Dy1 Dy2 89.5(2) . . ?
O6 Dy1 O5 70.0(3) . . ?
O6 Dy1 O2 73.8(3) . 2_666 ?
O6 Dy1 N1 139.7(3) . . ?
O6 Dy1 O1 75.9(3) . 2_666 ?
O6 Dy1 O11 146.1(3) . . ?
O5 Dy1 Dy1 112.4(2) . 2_666 ?
O5 Dy1 Dy2 108.1(2) . . ?
O5 Dy1 O2 130.6(3) . 2_666 ?
O5 Dy1 N1 69.9(3) . . ?
O5 Dy1 O1 129.2(3) . 2_666 ?
O5 Dy1 O11 143.6(3) . . ?
O2 Dy1 Dy1 35.91(15) 2_666 2_666 ?
O2 Dy1 Dy1 37.31(16) . 2_666 ?
O2 Dy1 Dy2 104.16(15) 2_666 . ?
O2 Dy1 Dy2 160.00(17) . . ?
O2 Dy1 O3 137.2(2) . . ?
O2 Dy1 O6 108.2(3) . . ?
O2 Dy1 O5 87.2(3) . . ?
O2 Dy1 O2 73.2(3) . 2_666 ?
O2 Dy1 N1 74.1(2) . . ?
O2 Dy1 N1 139.7(2) 2_666 . ?
O2 Dy1 O1 69.7(2) 2_666 2_666 ?
O2 Dy1 O1 139.8(2) . 2_666 ?
O2 Dy1 O11 75.9(3) 2_666 . ?
O2 Dy1 O11 76.9(3) . . ?
N1 Dy1 Dy1 108.34(18) . 2_666 ?
N1 Dy1 Dy2 98.60(18) . . ?
O1 Dy1 Dy1 104.40(16) 2_666 2_666 ?
O1 Dy1 Dy2 34.74(16) 2_666 . ?
O1 Dy1 N1 129.1(2) 2_666 . ?
O1 Dy1 O11 79.5(3) 2_666 . ?
O11 Dy1 Dy1 73.0(2) . 2_666 ?
O11 Dy1 Dy2 83.2(3) . . ?
O11 Dy1 N1 74.3(3) . . ?
O3 Dy2 Dy1 33.77(15) . . ?
O3 Dy2 O10 79.2(3) . . ?
O3 Dy2 O8 75.9(2) . . ?
O3 Dy2 O4 126.5(2) . . ?
O3 Dy2 N3 64.3(2) . . ?
O9 Dy2 Dy1 119.1(2) . . ?
O9 Dy2 O3 139.0(3) . . ?
O9 Dy2 O10 71.1(3) . . ?
O9 Dy2 O8 142.2(3) . . ?
O9 Dy2 O4 81.2(3) . . ?
O9 Dy2 N3 124.8(3) . . ?
O9 Dy2 O1 87.6(3) . 2_666 ?
O7 Dy2 Dy1 109.99(19) . . ?
O7 Dy2 O3 134.4(2) . . ?
O7 Dy2 O9 72.8(3) . . ?
O7 Dy2 O10 143.6(3) . . ?
O7 Dy2 O8 70.1(3) . . ?
O7 Dy2 O4 80.6(3) . . ?
O7 Dy2 N3 132.9(3) . . ?
O7 Dy2 O1 86.7(2) . 2_666 ?
O10 Dy2 Dy1 92.2(2) . . ?
O10 Dy2 O8 144.0(3) . . ?
O10 Dy2 O4 88.8(3) . . ?
O10 Dy2 N3 67.9(3) . . ?
O8 Dy2 Dy1 81.18(18) . . ?
O8 Dy2 N3 78.0(3) . . ?
O4 Dy2 Dy1 158.83(19) . . ?
O4 Dy2 O8 85.6(3) . . ?
O4 Dy2 N3 62.9(3) . . ?
N3 Dy2 Dy1 98.01(19) . . ?
O1 Dy2 Dy1 35.25(16) 2_666 . ?
O1 Dy2 O3 68.4(2) 2_666 . ?
O1 Dy2 O10 96.9(3) 2_666 . ?
O1 Dy2 O8 97.5(3) 2_666 . ?
O1 Dy2 O4 165.0(2) 2_666 . ?
O1 Dy2 N3 132.1(2) 2_666 . ?
Dy1 O3 Dy2 111.7(3) . . ?
C8 O3 Dy1 121.7(6) . . ?
C8 O3 Dy2 126.0(6) . . ?
C51 O9 Dy2 136.7(7) . . ?
C23 O6 Dy1 139.9(8) . . ?
C21 O5 Dy1 140.0(8) . . ?
C36 O7 Dy2 132.3(7) . . ?
C53 O10 Dy2 136.7(8) . . ?
Dy1 O2 Dy1 106.8(3) . 2_666 ?
C1 O2 Dy1 137.8(5) . . ?
C1 O2 Dy1 115.4(4) . 2_666 ?
N2 N1 Dy1 117.2(6) . . ?
C7 N1 Dy1 129.1(7) . . ?
C7 N1 N2 113.0(8) . . ?
C38 O8 Dy2 134.8(7) . . ?
C14 O4 Dy2 127.7(6) . . ?
C8 N2 N1 111.8(8) . . ?
O3 C8 C9 115.6(8) . . ?
N2 C8 O3 124.4(9) . . ?
N2 C8 C9 119.9(9) . . ?
C9 N3 Dy2 118.6(6) . . ?
C13 N3 Dy2 121.1(7) . . ?
C13 N3 C9 118.9(9) . . ?
N3 C9 C8 114.0(8) . . ?
N3 C9 C10 122.3(9) . . ?
C10 C9 C8 123.8(9) . . ?
C38 C37 C36 124.4(10) . . ?
O7 C36 C37 123.3(10) . . ?
O7 C36 C35 116.1(11) . . ?
C37 C36 C35 120.3(10) . . ?
N1 C7 C6 126.4(9) . . ?
C25 C24 C23 123.4(11) . . ?
C29 C24 C23 117.7(10) . . ?
C29 C24 C25 118.9(11) . . ?
N3 C13 C12 122.1(10) . . ?
N3 C13 C14 117.1(9) . . ?
C12 C13 C14 120.8(10) . . ?
O9 C51 C50 116.7(10) . . ?
O9 C51 C52 123.6(11) . . ?
C52 C51 C50 119.8(10) . . ?
O8 C38 C37 121.8(11) . . ?
O8 C38 C39 117.8(10) . . ?
C37 C38 C39 120.3(11) . . ?
C9 C10 C11 118.5(10) . . ?
C12 C11 C10 119.6(11) . . ?
C34 C35 C36 121.1(12) . . ?
C34 C35 C30 119.9(12) . . ?
C30 C35 C36 118.9(12) . . ?
O6 C23 C24 115.7(10) . . ?
O6 C23 C22 123.8(10) . . ?
C22 C23 C24 120.4(10) . . ?
C11 C12 C13 118.6(10) . . ?
C35 C34 C33 120.5(16) . . ?
C26 C25 C24 120.6(13) . . ?
O10 C53 C52 122.6(11) . . ?
O10 C53 C54 117.3(10) . . ?
C52 C53 C54 120.0(10) . . ?
O5 C21 C22 123.4(11) . . ?
O5 C21 C20B 121.4(11) . . ?
O5 C21 C20A 114.9(18) . . ?
C22 C21 C20B 112.3(11) . . ?
C22 C21 C20A 121.0(18) . . ?
C45 C50 C51 118.8(11) . . ?
C49 C50 C51 121.5(12) . . ?
C49 C50 C45 119.7(12) . . ?
O2 C1 C2 117.1(5) . . ?
O2 C1 C6 122.8(5) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
O1 C2 C1 119.9(5) . . ?
O1 C2 C3 119.9(5) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C1 C6 C7 125.4(5) . . ?
C5 C6 C7 114.5(5) . . ?
C5 C6 C1 120.0 . . ?
C51 C52 C53 124.4(11) . . ?
C32 C33 C34 118.7(17) . . ?
C23 C22 C21 122.4(11) . . ?
C50 C45 C46 119.7(14) . . ?
C27 C28 C29 121.0(14) . . ?
C59 C54 C53 114.6(8) . . ?
C59 C54 C55 120.0 . . ?
C55 C54 C53 125.4(8) . . ?
C54 C59 C58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C58 C57 C56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C56 C55 C54 120.0 . . ?
C40 C39 C38 121.3(11) . . ?
C44 C39 C38 122.6(12) . . ?
C44 C39 C40 116.0(12) . . ?
O4 C14 C13 109.3(8) . . ?
C31 C30 C35 120.1(17) . . ?
C47 C48 C49 122.0(15) . . ?
C63 C64 C65 114.8(15) . . ?
C41 C40 C39 123.9(13) . . ?
C28 C27 C26 119.7(13) . . ?
O12 C63 C64 115.0(12) . . ?
C50 C49 C48 117.6(15) . . ?
C39 C44 C43 121.9(14) . . ?
C40 C41 C42 118.8(15) . . ?
Dy2 O1 Dy1 110.0(3) 2_666 2_666 ?
C2 O1 Dy1 114.0(4) . 2_666 ?
C2 O1 Dy2 135.7(5) . 2_666 ?
C24 C29 C28 119.4(12) . . ?
C27 C26 C25 120.4(13) . . ?
C43 C42 C41 120.3(14) . . ?
C47 C46 C45 119.2(17) . . ?
C48 C47 C46 121.7(16) . . ?
C30 C31 C32 119.2(18) . . ?
C33 C32 C31 121.6(17) . . ?
C42 C43 C44 119.2(15) . . ?
C18 C19 C20B 120.0 . . ?
C20A C19 C18 123.6(19) . . ?
C19 C18 C17A 103.7(14) . . ?
C17B C18 C19 120.0 . . ?
C16B C17B C18 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C20B C15B C16B 120.0 . . ?
C19 C20B C21 123.8(11) . . ?
C15B C20B C21 114.1(10) . . ?
C15B C20B C19 120.0 . . ?
C16A C15A C20A 120(4) . . ?
C16A C17A C18 104(3) . . ?
C17A C16A C15A 125(4) . . ?
C19 C20A C21 128(3) . . ?
C19 C20A C15A 112(3) . . ?
C15A C20A C21 119(3) . . ?
C60 O11 Dy1 140.1(9) . . ?
O11 C60 C61 111.3(14) . . ?
C60 C61 C62 108.0(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 3.7085(9) 2_666 ?
Dy1 Dy2 3.8415(7) . ?
Dy1 O3 2.298(6) . ?
Dy1 O6 2.305(7) . ?
Dy1 O5 2.308(8) . ?
Dy1 O2 2.272(6) . ?
Dy1 O2 2.348(7) 2_666 ?
Dy1 N1 2.495(8) . ?
Dy1 O1 2.359(6) 2_666 ?
Dy1 O11 2.449(8) . ?
Dy2 O3 2.343(6) . ?
Dy2 O9 2.318(7) . ?
Dy2 O7 2.309(7) . ?
Dy2 O10 2.346(7) . ?
Dy2 O8 2.397(7) . ?
Dy2 O4 2.388(7) . ?
Dy2 N3 2.531(8) . ?
Dy2 O1 2.330(6) 2_666 ?
O3 C8 1.328(11) . ?
O9 C51 1.268(12) . ?
O6 C23 1.256(13) . ?
O5 C21 1.252(14) . ?
O7 C36 1.254(13) . ?
O10 C53 1.281(13) . ?
O2 C1 1.353(7) . ?
N1 N2 1.413(11) . ?
N1 C7 1.294(12) . ?
O8 C38 1.280(13) . ?
O4 C14 1.410(13) . ?
N2 C8 1.290(13) . ?
C8 C9 1.471(13) . ?
O12 C63 1.403(15) . ?
N3 C9 1.358(13) . ?
N3 C13 1.332(13) . ?
C9 C10 1.387(14) . ?
C37 C36 1.414(16) . ?
C37 C38 1.378(16) . ?
C36 C35 1.489(15) . ?
C7 C6 1.463(11) . ?
C24 C23 1.511(15) . ?
C24 C25 1.393(16) . ?
C24 C29 1.391(17) . ?
C13 C12 1.400(16) . ?
C13 C14 1.492(15) . ?
C51 C50 1.494(16) . ?
C51 C52 1.396(16) . ?
C38 C39 1.462(16) . ?
C10 C11 1.387(16) . ?
C11 C12 1.387(17) . ?
C35 C34 1.381(19) . ?
C35 C30 1.39(2) . ?
C23 C22 1.381(16) . ?
C34 C33 1.38(2) . ?
C25 C26 1.382(17) . ?
C53 C52 1.398(17) . ?
C53 C54 1.481(13) . ?
C21 C22 1.396(16) . ?
C21 C20B 1.541(17) . ?
C21 C20A 1.52(3) . ?
C50 C45 1.398(18) . ?
C50 C49 1.391(17) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 O1 1.365(8) . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C33 C32 1.38(3) . ?
C45 C46 1.401(19) . ?
C28 C27 1.37(2) . ?
C28 C29 1.399(18) . ?
C54 C59 1.3900 . ?
C54 C55 1.3900 . ?
C59 C58 1.3900 . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C39 C40 1.384(18) . ?
C39 C44 1.379(17) . ?
C30 C31 1.38(2) . ?
C48 C49 1.42(2) . ?
C48 C47 1.30(3) . ?
C64 C63 1.44(2) . ?
C64 C65 1.47(2) . ?
C40 C41 1.347(19) . ?
C27 C26 1.38(2) . ?
C44 C43 1.39(2) . ?
C41 C42 1.38(2) . ?
C42 C43 1.37(2) . ?
C46 C47 1.37(2) . ?
C31 C32 1.38(3) . ?
C19 C18 1.3900 . ?
C19 C20B 1.3900 . ?
C19 C20A 1.35(4) . ?
C18 C17B 1.3900 . ?
C18 C17A 1.65(4) . ?
C17B C16B 1.3900 . ?
C16B C15B 1.3900 . ?
C15B C20B 1.3900 . ?
C15A C16A 1.38(4) . ?
C15A C20A 1.42(6) . ?
C17A C16A 1.34(4) . ?
O11 C60 1.348(16) . ?
C60 C61 1.54(2) . ?
C61 C62 1.589(17) . ?
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 O3 C8 N2 -3.3(13) . . . . ?
Dy1 O3 C8 C9 -179.1(6) . . . . ?
Dy1 O6 C23 C24 -177.3(8) . . . . ?
Dy1 O6 C23 C22 6(2) . . . . ?
Dy1 O5 C21 C22 1(3) . . . . ?
Dy1 O5 C21 C20B -157.8(12) . . . . ?
Dy1 O5 C21 C20A 172(2) . . . . ?
Dy1 O2 C1 C2 -162.6(5) . . . . ?
Dy1 O2 C1 C2 19.8(6) 2_666 . . . ?
Dy1 O2 C1 C6 -162.9(4) 2_666 . . . ?
Dy1 O2 C1 C6 14.7(10) . . . . ?
Dy1 N1 N2 C8 4.0(10) . . . . ?
Dy1 N1 C7 C6 -10.6(15) . . . . ?
Dy1 O11 C60 C61 164.9(12) . . . . ?
Dy2 O3 C8 N2 166.7(7) . . . . ?
Dy2 O3 C8 C9 -9.1(12) . . . . ?
Dy2 O9 C51 C50 161.6(8) . . . . ?
Dy2 O9 C51 C52 -18.2(17) . . . . ?
Dy2 O7 C36 C37 -37.8(15) . . . . ?
Dy2 O7 C36 C35 147.6(8) . . . . ?
Dy2 O10 C53 C52 11.8(19) . . . . ?
Dy2 O10 C53 C54 -170.7(7) . . . . ?
Dy2 O8 C38 C37 9.1(16) . . . . ?
Dy2 O8 C38 C39 -171.0(7) . . . . ?
Dy2 O4 C14 C13 11.8(13) . . . . ?
Dy2 N3 C9 C8 10.9(11) . . . . ?
Dy2 N3 C9 C10 -167.4(9) . . . . ?
Dy2 N3 C13 C12 168.0(9) . . . . ?
Dy2 N3 C13 C14 -10.6(13) . . . . ?
O3 C8 C9 N3 -2.2(13) . . . . ?
O3 C8 C9 C10 176.2(10) . . . . ?
O9 C51 C50 C45 36.3(16) . . . . ?
O9 C51 C50 C49 -146.4(12) . . . . ?
O9 C51 C52 C53 -4.1(19) . . . . ?
O6 C23 C22 C21 2(2) . . . . ?
O5 C21 C22 C23 -5(2) . . . . ?
O5 C21 C20B C19 -139.1(13) . . . . ?
O5 C21 C20B C15B 24.7(18) . . . . ?
O5 C21 C20A C19 175(4) . . . . ?
O5 C21 C20A C15A -18(5) . . . . ?
O7 C36 C35 C34 -158.2(12) . . . . ?
O7 C36 C35 C30 19.6(15) . . . . ?
O10 C53 C52 C51 7(2) . . . . ?
O10 C53 C54 C59 28.9(13) . . . . ?
O10 C53 C54 C55 -152.3(8) . . . . ?
O2 C1 C2 C3 177.3(7) . . . . ?
O2 C1 C2 O1 -7.2(7) . . . . ?
O2 C1 C6 C7 7.1(9) . . . . ?
O2 C1 C6 C5 -177.2(7) . . . . ?
N1 N2 C8 O3 -0.8(14) . . . . ?
N1 N2 C8 C9 174.8(8) . . . . ?
N1 C7 C6 C1 -7.4(13) . . . . ?
N1 C7 C6 C5 176.7(8) . . . . ?
O8 C38 C39 C40 25.7(17) . . . . ?
O8 C38 C39 C44 -152.7(12) . . . . ?
N2 N1 C7 C6 179.4(8) . . . . ?
N2 C8 C9 N3 -178.1(9) . . . . ?
N2 C8 C9 C10 0.2(16) . . . . ?
C8 C9 C10 C11 -178.0(11) . . . . ?
N3 C9 C10 C11 0.2(18) . . . . ?
N3 C13 C12 C11 -2.1(18) . . . . ?
N3 C13 C14 O4 0.2(14) . . . . ?
C9 N3 C13 C12 1.8(16) . . . . ?
C9 N3 C13 C14 -176.8(9) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C37 C36 C35 C34 27.0(17) . . . . ?
C37 C36 C35 C30 -155.2(12) . . . . ?
C37 C38 C39 C40 -154.4(12) . . . . ?
C37 C38 C39 C44 27.2(18) . . . . ?
C36 C37 C38 O8 13.4(17) . . . . ?
C36 C37 C38 C39 -166.5(10) . . . . ?
C36 C35 C34 C33 176.3(13) . . . . ?
C36 C35 C30 C31 -177.9(13) . . . . ?
C7 N1 N2 C8 175.2(9) . . . . ?
C24 C23 C22 C21 -174.7(12) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C13 N3 C9 C8 177.5(9) . . . . ?
C13 N3 C9 C10 -0.9(16) . . . . ?
C51 C50 C45 C46 -179.6(12) . . . . ?
C51 C50 C49 C48 179.9(14) . . . . ?
C38 C37 C36 O7 0.0(17) . . . . ?
C38 C37 C36 C35 174.4(10) . . . . ?
C38 C39 C40 C41 -179.5(13) . . . . ?
C38 C39 C44 C43 177.8(15) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C35 C34 C33 C32 2(3) . . . . ?
C35 C30 C31 C32 1(3) . . . . ?
C23 C24 C25 C26 177.5(12) . . . . ?
C23 C24 C29 C28 -177.1(13) . . . . ?
C12 C13 C14 O4 -178.4(10) . . . . ?
C34 C35 C30 C31 0(2) . . . . ?
C34 C33 C32 C31 -1(3) . . . . ?
C25 C24 C23 O6 162.1(12) . . . . ?
C25 C24 C23 C22 -20.7(18) . . . . ?
C25 C24 C29 C28 3(2) . . . . ?
C53 C54 C59 C58 178.9(10) . . . . ?
C53 C54 C55 C56 -178.8(11) . . . . ?
C50 C51 C52 C53 176.1(12) . . . . ?
C50 C45 C46 C47 -1(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 O1 Dy1 -9.0(7) . . . 2_666 ?
C1 C2 O1 Dy2 178.3(5) . . . 2_666 ?
C2 C1 C6 C7 -175.7(8) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 O1 Dy1 166.4(3) . . . 2_666 ?
C3 C2 O1 Dy2 -6.2(10) . . . 2_666 ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 176.2(7) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 O1 175.5(7) . . . . ?
C52 C51 C50 C45 -143.9(12) . . . . ?
C52 C51 C50 C49 33.4(18) . . . . ?
C52 C53 C54 C59 -153.5(10) . . . . ?
C52 C53 C54 C55 25.3(15) . . . . ?
C22 C21 C20B C19 59.5(18) . . . . ?
C22 C21 C20B C15B -136.7(11) . . . . ?
C22 C21 C20A C19 -14(6) . . . . ?
C22 C21 C20A C15A 153(3) . . . . ?
C45 C50 C49 C48 -3(2) . . . . ?
C45 C46 C47 C48 -2(3) . . . . ?
C28 C27 C26 C25 1(2) . . . . ?
C54 C53 C52 C51 -170.5(11) . . . . ?
C54 C59 C58 C57 0.0 . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C59 C58 C57 C56 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C39 C44 C43 C42 2(3) . . . . ?
C14 C13 C12 C11 176.4(12) . . . . ?
C30 C35 C34 C33 -2(2) . . . . ?
C30 C31 C32 C33 0(3) . . . . ?
C40 C39 C44 C43 -1(2) . . . . ?
C40 C41 C42 C43 0(3) . . . . ?
C27 C28 C29 C24 -2(2) . . . . ?
C49 C50 C45 C46 3(2) . . . . ?
C49 C48 C47 C46 2(3) . . . . ?
C44 C39 C40 C41 -1(2) . . . . ?
C41 C42 C43 C44 -2(3) . . . . ?
O1 C2 C3 C4 -175.5(7) . . . . ?
C29 C24 C23 O6 -17.9(17) . . . . ?
C29 C24 C23 C22 159.3(12) . . . . ?
C29 C24 C25 C26 -2.5(19) . . . . ?
C29 C28 C27 C26 0(3) . . . . ?
C47 C48 C49 C50 0(3) . . . . ?
C19 C18 C17B C16B 0.0 . . . . ?
C19 C18 C17A C16A 56(3) . . . . ?
C18 C19 C20B C21 162.9(18) . . . . ?
C18 C19 C20B C15B 0.0 . . . . ?
C18 C19 C20A C21 -157(3) . . . . ?
C18 C19 C20A C15A 35(5) . . . . ?
C18 C17B C16B C15B 0.0 . . . . ?
C18 C17A C16A C15A -43(5) . . . . ?
C17B C16B C15B C20B 0.0 . . . . ?
C16B C15B C20B C21 -164.5(17) . . . . ?
C16B C15B C20B C19 0.0 . . . . ?
C20B C21 C22 C23 155.5(13) . . . . ?
C20B C19 C18 C17B 0.0 . . . . ?
C16A C15A C20A C21 -179(4) . . . . ?
C16A C15A C20A C19 -9(6) . . . . ?
C20A C21 C22 C23 -176(3) . . . . ?
C20A C19 C18 C17A -58(3) . . . . ?
C20A C15A C16A C17A 21(7) . . . . ?
C65 C64 C63 O12 175.6(17) . . . . ?
O11 C60 C61 C62 146.1(17) . . . . ?
