#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:28:30 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572713.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_1572713
loop_
_publ_author_name
'Wang, Yafu'
'Zeng, Zhaopeng'
'Luo, Shuchang'
'Guo, Yan'
'Liu, Xiangyu'
_publ_section_title
;
 Enhancing the single-molecule magnetic performance of β-diketonate
 Dy(III) complexes by modulating the coordination microenvironment and
 magnetic interaction: from a mononuclear to a dinuclear structure.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17272
_journal_page_last               17280
_journal_paper_doi               10.1039/d4dt02179g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C49 H53 Dy N2 O6'
_chemical_formula_sum            'C49 H53 Dy N2 O6'
_chemical_formula_weight         928.43
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-07-11
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.3790(7)
_cell_length_b                   12.3790(7)
_cell_length_c                   51.501(4)
_cell_measurement_reflns_used    9541
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.24
_cell_volume                     6834.7(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0356
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            59205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.900
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8921.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             2850
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 3952 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9181
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0175P)²+0.5903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0445
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                8671
_reflns_number_total             9181
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02179g2.cif
_cod_data_source_block           qyy_1_pl
_cod_depositor_comments
'Adding full bibliography for 1572711--1572713.cif.'
_cod_original_cell_volume        6834.7(9)
_cod_database_code               1572713
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C10, C11, C12, C13, C11A, C12A, C13A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C23, C24, C25, C26, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C11A \\sim C12A \\sim C13A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C24A \\sim C25A \\sim C26A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{C9, C10, C11A, C12A, C13A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C9, C10, C11, C12, C13}
{C22, C23, C24A, C25A, C26A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C22, C23, C24, C25, C26}
5. Others
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
6.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C24(H24A,H24B,H24C)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C34(H34), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47),
 C48(H48), C49(H49)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C11A(H11D,H11E,H11F), C12A(H12D,
 H12E,H12F), C13A(H13D,H13E,H13F), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
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 -1.12225(2) -0.22521(2) 0.59440(2) 0.03762(5) Uani 1 1 d . . . . .
O1 O -1.0335(2) -0.3422(3) 0.57988(5) 0.0458(6) Uani 1 1 d . . . . .
O2 O -1.2566(3) -0.4307(3) 0.60601(6) 0.0533(7) Uani 1 1 d . . . . .
O3 O -0.9666(3) -0.0944(3) 0.56570(5) 0.0473(6) Uani 1 1 d . . . . .
O4 O -1.0719(3) -0.0201(3) 0.60289(6) 0.0573(8) Uani 1 1 d . . . . .
O5 O -1.2272(3) -0.2996(3) 0.55564(5) 0.0457(6) Uani 1 1 d . . . . .
O6 O -1.3061(3) -0.2188(3) 0.59723(6) 0.0561(7) Uani 1 1 d . . . . .
N1 N -1.1590(3) -0.2265(3) 0.64340(7) 0.0491(8) Uani 1 1 d . . . . .
N2 N -0.9302(3) -0.1387(3) 0.62433(6) 0.0432(8) Uani 1 1 d . . . . .
C1 C -1.0105(5) -0.4821(4) 0.55269(8) 0.0521(11) Uani 1 1 d . . . . .
C2 C -0.8855(5) -0.4016(6) 0.55066(11) 0.0778(16) Uani 1 1 d . . . . .
H2 H -0.848043 -0.331074 0.561172 0.093 Uiso 1 1 calc R U . . .
C3 C -0.8128(6) -0.4235(7) 0.53299(13) 0.106(2) Uani 1 1 d . . . . .
H3 H -0.728008 -0.366682 0.531485 0.127 Uiso 1 1 calc R U . . .
C4 C -0.8666(8) -0.5285(8) 0.51792(13) 0.106(2) Uani 1 1 d . . . . .
H4 H -0.817470 -0.545356 0.506854 0.128 Uiso 1 1 calc R U . . .
C5 C -0.9915(8) -0.6082(6) 0.51911(13) 0.103(2) Uani 1 1 d . . . . .
H5 H -1.028820 -0.677868 0.508365 0.124 Uiso 1 1 calc R U . . .
C6 C -1.0628(6) -0.5849(5) 0.53640(11) 0.0848(17) Uani 1 1 d . . . . .
H6 H -1.148317 -0.639846 0.537127 0.102 Uiso 1 1 calc R U . . .
C7 C -1.0851(4) -0.4529(4) 0.57160(8) 0.0452(9) Uani 1 1 d . . . . .
C8 C -1.2035(4) -0.5481(4) 0.57859(9) 0.0543(11) Uani 1 1 d . . . . .
H8 H -1.232043 -0.626516 0.571297 0.065 Uiso 1 1 calc R U . . .
C9 C -1.2829(4) -0.5332(4) 0.59605(9) 0.0507(10) Uani 1 1 d D . . . .
C10 C -1.4090(5) -0.6457(5) 0.60373(11) 0.0718(14) Uani 1 1 d D U . . .
C11 C -1.5076(7) -0.6105(8) 0.5980(3) 0.136(4) Uani 0.818(12) 1 d D U P A 1
H11A H -1.509518 -0.597263 0.579667 0.204 Uiso 0.818(12) 1 calc R U P A 1
H11B H -1.587635 -0.676621 0.603506 0.204 Uiso 0.818(12) 1 calc R U P A 1
H11C H -1.488003 -0.535356 0.607150 0.204 Uiso 0.818(12) 1 calc R U P A 1
C12 C -1.4445(9) -0.7654(7) 0.5878(2) 0.108(3) Uani 0.818(12) 1 d D U P A 1
H12A H -1.435133 -0.745701 0.569606 0.163 Uiso 0.818(12) 1 calc R U P A 1
H12B H -1.529517 -0.827129 0.591351 0.163 Uiso 0.818(12) 1 calc R U P A 1
H12C H -1.390699 -0.797209 0.592562 0.163 Uiso 0.818(12) 1 calc R U P A 1
C13 C -1.4048(11) -0.6667(12) 0.63220(17) 0.147(6) Uani 0.818(12) 1 d D U P A 1
H13A H -1.345539 -0.693516 0.635511 0.220 Uiso 0.818(12) 1 calc R U P A 1
H13B H -1.485886 -0.729672 0.638002 0.220 Uiso 0.818(12) 1 calc R U P A 1
H13C H -1.380357 -0.590374 0.641378 0.220 Uiso 0.818(12) 1 calc R U P A 1
C11A C -1.483(3) -0.702(4) 0.5816(6) 0.114(12) Uani 0.182(12) 1 d D U P A 2
H11D H -1.507197 -0.646385 0.573943 0.171 Uiso 0.182(12) 1 calc R U P A 2
H11E H -1.556612 -0.778243 0.586491 0.171 Uiso 0.182(12) 1 calc R U P A 2
H11F H -1.436439 -0.720026 0.569153 0.171 Uiso 0.182(12) 1 calc R U P A 2
C12A C -1.372(3) -0.740(3) 0.6171(10) 0.114(12) Uani 0.182(12) 1 d D U P A 2
H12D H -1.349288 -0.780323 0.603959 0.170 Uiso 0.182(12) 1 calc R U P A 2
H12E H -1.441910 -0.802557 0.626792 0.170 Uiso 0.182(12) 1 calc R U P A 2
H12F H -1.302696 -0.694977 0.628658 0.170 Uiso 0.182(12) 1 calc R U P A 2
C13A C -1.471(4) -0.609(4) 0.6247(9) 0.122(14) Uani 0.182(12) 1 d D U P A 2
H13D H -1.409175 -0.554981 0.637011 0.183 Uiso 0.182(12) 1 calc R U P A 2
H13E H -1.533429 -0.682079 0.633311 0.183 Uiso 0.182(12) 1 calc R U P A 2
H13F H -1.508861 -0.565395 0.616858 0.183 Uiso 0.182(12) 1 calc R U P A 2
C14 C -0.7796(4) 0.0570(6) 0.54632(10) 0.0628(13) Uani 1 1 d . . . . .
C15 C -0.7052(5) 0.1796(6) 0.53727(11) 0.0872(18) Uani 1 1 d . . . . .
H15 H -0.723289 0.240784 0.542500 0.105 Uiso 1 1 calc R U . . .
C16 C -0.6075(7) 0.2107(9) 0.52104(14) 0.120(3) Uani 1 1 d . . . . .
H16 H -0.559766 0.292198 0.515070 0.144 Uiso 1 1 calc R U . . .
C17 C -0.5798(7) 0.1212(12) 0.51354(15) 0.130(4) Uani 1 1 d . . . . .
H17 H -0.512003 0.142597 0.502676 0.156 Uiso 1 1 calc R U . . .
C18 C -0.6502(7) 0.0015(9) 0.52181(13) 0.114(3) Uani 1 1 d . . . . .
H18 H -0.630365 -0.058479 0.516597 0.136 Uiso 1 1 calc R U . . .
C19 C -0.7527(6) -0.0320(7) 0.53818(11) 0.0826(17) Uani 1 1 d . . . . .
H19 H -0.802157 -0.114352 0.543464 0.099 Uiso 1 1 calc R U . . .
C20 C -0.8864(4) 0.0217(4) 0.56472(8) 0.0496(10) Uani 1 1 d . . . . .
C21 C -0.8907(5) 0.1122(4) 0.57972(10) 0.0618(12) Uani 1 1 d . . . . .
H21 H -0.827409 0.194407 0.577576 0.074 Uiso 1 1 calc R U . . .
C22 C -0.9848(4) 0.0878(4) 0.59803(9) 0.0559(11) Uani 1 1 d D . . . .
C23 C -0.9889(6) 0.1950(5) 0.61170(11) 0.0774(15) Uani 1 1 d D U . . .
C24 C -0.8773(19) 0.3178(15) 0.6075(5) 0.121(6) Uani 0.53(2) 1 d D U P B 1
H24A H -0.886455 0.380403 0.616632 0.182 Uiso 0.53(2) 1 calc R U P B 1
H24B H -0.805057 0.316534 0.613850 0.182 Uiso 0.53(2) 1 calc R U P B 1
H24C H -0.867656 0.336686 0.589277 0.182 Uiso 0.53(2) 1 calc R U P B 1
C25 C -1.1112(19) 0.191(2) 0.6005(4) 0.115(5) Uani 0.53(2) 1 d D U P B 1
H25A H -1.127623 0.247501 0.610197 0.173 Uiso 0.53(2) 1 calc R U P B 1
H25B H -1.180944 0.107822 0.602109 0.173 Uiso 0.53(2) 1 calc R U P B 1
H25C H -1.098685 0.214986 0.582579 0.173 Uiso 0.53(2) 1 calc R U P B 1
C26 C -1.062(3) 0.151(3) 0.6378(5) 0.113(7) Uani 0.53(2) 1 d D U P B 1
H26A H -1.040267 0.096536 0.646646 0.170 Uiso 0.53(2) 1 calc R U P B 1
H26B H -1.149955 0.108133 0.634391 0.170 Uiso 0.53(2) 1 calc R U P B 1
H26C H -1.040615 0.222749 0.648565 0.170 Uiso 0.53(2) 1 calc R U P B 1
C24A C -1.045(3) 0.247(2) 0.5936(4) 0.115(5) Uani 0.47(2) 1 d D U P B 2
H24D H -1.055168 0.309840 0.602403 0.172 Uiso 0.47(2) 1 calc R U P B 2
H24E H -1.125180 0.181396 0.587919 0.172 Uiso 0.47(2) 1 calc R U P B 2
H24F H -0.991557 0.283232 0.578863 0.172 Uiso 0.47(2) 1 calc R U P B 2
C25A C -1.018(3) 0.157(3) 0.6403(4) 0.102(7) Uani 0.47(2) 1 d D U P B 2
H25D H -0.946164 0.160550 0.648363 0.152 Uiso 0.47(2) 1 calc R U P B 2
H25E H -1.087252 0.073558 0.641406 0.152 Uiso 0.47(2) 1 calc R U P B 2
H25F H -1.038008 0.213134 0.649024 0.152 Uiso 0.47(2) 1 calc R U P B 2
C26A C -0.8528(18) 0.301(2) 0.6203(5) 0.109(6) Uani 0.47(2) 1 d D U P B 2
H26D H -0.805660 0.344215 0.605178 0.164 Uiso 0.47(2) 1 calc R U P B 2
H26E H -0.811489 0.262818 0.629036 0.164 Uiso 0.47(2) 1 calc R U P B 2
H26F H -0.859228 0.358113 0.631760 0.164 Uiso 0.47(2) 1 calc R U P B 2
C27 C -1.3657(4) -0.3900(4) 0.52077(7) 0.0446(9) Uani 1 1 d . . . . .
C28 C -1.3127(4) -0.4608(4) 0.51371(8) 0.0513(10) Uani 1 1 d . . . . .
H28 H -1.260143 -0.470035 0.525278 0.062 Uiso 1 1 calc R U . . .
C29 C -1.3366(5) -0.5182(5) 0.48971(8) 0.0599(12) Uani 1 1 d . . . . .
H29 H -1.301795 -0.567217 0.485320 0.072 Uiso 1 1 calc R U . . .
C30 C -1.4124(5) -0.5024(5) 0.47228(9) 0.0637(13) Uani 1 1 d . . . . .
H30 H -1.428029 -0.539993 0.456020 0.076 Uiso 1 1 calc R U . . .
C31 C -1.4644(5) -0.4317(5) 0.47889(9) 0.0682(14) Uani 1 1 d . . . . .
H31 H -1.514774 -0.420636 0.467064 0.082 Uiso 1 1 calc R U . . .
C32 C -1.4426(4) -0.3766(5) 0.50306(8) 0.0573(11) Uani 1 1 d . . . . .
H32 H -1.479857 -0.330016 0.507516 0.069 Uiso 1 1 calc R U . . .
C33 C -1.3335(4) -0.3270(4) 0.54665(8) 0.0451(9) Uani 1 1 d . . . . .
C34 C -1.4188(4) -0.3027(5) 0.55904(8) 0.0604(12) Uani 1 1 d . . . . .
H34 H -1.493612 -0.325458 0.550614 0.073 Uiso 1 1 calc R U . . .
C35 C -1.3987(4) -0.2458(5) 0.58356(9) 0.0555(11) Uani 1 1 d . . . . .
C36 C -1.4960(5) -0.2136(6) 0.59409(11) 0.0771(15) Uani 1 1 d . . . . .
C37 C -1.5200(8) -0.1361(8) 0.57474(15) 0.128(3) Uani 1 1 d . . . . .
H37A H -1.595456 -0.136696 0.579286 0.191 Uiso 1 1 calc R U . . .
H37B H -1.528194 -0.170553 0.557667 0.191 Uiso 1 1 calc R U . . .
H37C H -1.451455 -0.051936 0.574969 0.191 Uiso 1 1 calc R U . . .
C38 C -1.6181(6) -0.3346(9) 0.59831(19) 0.152(4) Uani 1 1 d . . . . .
H38A H -1.681725 -0.316112 0.603397 0.228 Uiso 1 1 calc R U . . .
H38B H -1.607334 -0.382293 0.611725 0.228 Uiso 1 1 calc R U . . .
H38C H -1.642376 -0.381926 0.582486 0.228 Uiso 1 1 calc R U . . .
C39 C -1.4542(7) -0.1481(9) 0.61972(14) 0.136(4) Uani 1 1 d . . . . .
H39A H -1.379652 -0.069040 0.617310 0.204 Uiso 1 1 calc R U . . .
H39B H -1.437618 -0.198241 0.631477 0.204 Uiso 1 1 calc R U . . .
H39C H -1.518562 -0.135066 0.626785 0.204 Uiso 1 1 calc R U . . .
C40 C -1.2752(5) -0.2812(5) 0.65276(9) 0.0639(13) Uani 1 1 d . . . . .
H40 H -1.340684 -0.328768 0.641458 0.077 Uiso 1 1 calc R U . . .
C41 C -1.3035(5) -0.2713(6) 0.67818(10) 0.0776(15) Uani 1 1 d . . . . .
H41 H -1.385536 -0.312908 0.684054 0.093 Uiso 1 1 calc R U . . .
C42 C -1.2060(5) -0.1973(6) 0.69471(10) 0.0777(16) Uani 1 1 d . . . . .
H42 H -1.221757 -0.185766 0.711846 0.093 Uiso 1 1 calc R U . . .
C43 C -1.0861(5) -0.1412(5) 0.68556(9) 0.0656(13) Uani 1 1 d . . . . .
H43 H -1.019738 -0.092498 0.696569 0.079 Uiso 1 1 calc R U . . .
C44 C -1.0640(4) -0.1574(4) 0.65981(7) 0.0456(9) Uani 1 1 d . . . . .
C45 C -0.9376(4) -0.1080(4) 0.64912(8) 0.0459(9) Uani 1 1 d . . . . .
C46 C -0.8304(5) -0.0376(5) 0.66410(10) 0.0628(13) Uani 1 1 d . . . . .
H46 H -0.836962 -0.017521 0.681208 0.075 Uiso 1 1 calc R U . . .
C47 C -0.7161(5) 0.0011(5) 0.65330(11) 0.0723(15) Uani 1 1 d . . . . .
H47 H -0.643928 0.049463 0.662866 0.087 Uiso 1 1 calc R U . . .
C48 C -0.7084(4) -0.0318(4) 0.62831(11) 0.0639(13) Uani 1 1 d . . . . .
H48 H -0.631396 -0.008120 0.620811 0.077 Uiso 1 1 calc R U . . .
C49 C -0.8165(4) -0.1004(4) 0.61455(9) 0.0531(10) Uani 1 1 d . . . . .
H49 H -0.810513 -0.121487 0.597491 0.064 Uiso 1 1 calc R U . . .
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
O1 Dy1 N1 116.64(11) . . ?
O1 Dy1 N2 80.02(10) . . ?
O2 Dy1 O1 72.77(10) . . ?
O2 Dy1 O3 145.03(10) . . ?
O2 Dy1 O4 143.26(11) . . ?
O2 Dy1 O6 80.99(11) . . ?
O2 Dy1 N1 73.21(11) . . ?
O2 Dy1 N2 108.00(10) . . ?
O3 Dy1 O1 75.23(10) . . ?
O3 Dy1 O4 71.55(10) . . ?
O3 Dy1 N1 135.53(11) . . ?
O3 Dy1 N2 79.60(10) . . ?
O4 Dy1 O1 141.46(10) . . ?
O4 Dy1 N1 76.85(11) . . ?
O4 Dy1 N2 75.31(10) . . ?
O5 Dy1 O1 79.70(9) . . ?
O5 Dy1 O2 80.40(10) . . ?
O5 Dy1 O3 80.38(10) . . ?
O5 Dy1 O4 112.77(11) . . ?
O5 Dy1 O6 72.67(10) . . ?
O5 Dy1 N1 141.86(11) . . ?
O5 Dy1 N2 154.48(10) . . ?
O6 Dy1 O1 144.56(10) . . ?
O6 Dy1 O3 120.12(11) . . ?
O6 Dy1 O4 71.58(11) . . ?
O6 Dy1 N1 76.36(11) . . ?
O6 Dy1 N2 131.71(10) . . ?
N1 Dy1 N2 62.44(11) . . ?
C7 O1 Dy1 129.9(3) . . ?
C9 O2 Dy1 133.4(3) . . ?
C20 O3 Dy1 135.8(3) . . ?
C22 O4 Dy1 137.9(3) . . ?
C33 O5 Dy1 136.3(3) . . ?
C35 O6 Dy1 138.1(3) . . ?
C40 N1 Dy1 120.1(3) . . ?
C40 N1 C44 118.1(4) . . ?
C44 N1 Dy1 121.1(3) . . ?
C45 N2 Dy1 120.3(3) . . ?
C49 N2 Dy1 120.7(3) . . ?
C49 N2 C45 117.7(4) . . ?
C2 C1 C6 117.6(5) . . ?
C2 C1 C7 118.9(4) . . ?
C6 C1 C7 123.5(5) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(5) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(7) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 121.9(6) . . ?
C5 C6 H6 119.0 . . ?
O1 C7 C1 116.2(4) . . ?
O1 C7 C8 125.4(4) . . ?
C8 C7 C1 118.4(4) . . ?
C7 C8 H8 117.9 . . ?
C7 C8 C9 124.1(4) . . ?
C9 C8 H8 117.9 . . ?
O2 C9 C8 123.3(4) . . ?
O2 C9 C10 116.4(4) . . ?
C8 C9 C10 120.2(4) . . ?
C9 C10 C12 113.8(5) . . ?
C9 C10 C12A 103.9(11) . . ?
C11 C10 C9 106.7(5) . . ?
C11 C10 C12 106.7(7) . . ?
C13 C10 C9 107.6(5) . . ?
C13 C10 C11 110.1(9) . . ?
C13 C10 C12 111.8(8) . . ?
C11A C10 C9 110.8(17) . . ?
C11A C10 C12A 110(2) . . ?
C11A C10 C13A 115(2) . . ?
C13A C10 C9 110.2(14) . . ?
C13A C10 C12A 107(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10 C13A H13D 109.5 . . ?
C10 C13A H13E 109.5 . . ?
C10 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C15 C14 C20 121.9(6) . . ?
C19 C14 C15 118.5(6) . . ?
C19 C14 C20 119.5(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(8) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(8) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(8) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 119.7(7) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O3 C20 C14 115.3(4) . . ?
O3 C20 C21 124.5(4) . . ?
C21 C20 C14 120.1(5) . . ?
C20 C21 H21 117.9 . . ?
C20 C21 C22 124.2(4) . . ?
C22 C21 H21 117.9 . . ?
O4 C22 C21 122.8(4) . . ?
O4 C22 C23 116.7(5) . . ?
C21 C22 C23 120.4(4) . . ?
C22 C23 C25 104.5(8) . . ?
C22 C23 C26 111.3(14) . . ?
C22 C23 C25A 106.3(14) . . ?
C22 C23 C26A 111.1(10) . . ?
C24 C23 C22 114.1(9) . . ?
C24 C23 C25 111.4(11) . . ?
C24 C23 C26 124.5(17) . . ?
C26 C23 C25 85.6(16) . . ?
C24A C23 C22 108.3(9) . . ?
C24A C23 C25A 130.2(19) . . ?
C24A C23 C26A 110.5(12) . . ?
C25A C23 C26A 88.5(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C28 C27 C32 118.4(4) . . ?
C28 C27 C33 118.7(4) . . ?
C32 C27 C33 122.9(4) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(5) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.7(5) . . ?
C31 C32 H32 119.7 . . ?
O5 C33 C27 115.7(4) . . ?
O5 C33 C34 124.9(4) . . ?
C34 C33 C27 119.4(4) . . ?
C33 C34 H34 118.0 . . ?
C33 C34 C35 123.9(4) . . ?
C35 C34 H34 118.0 . . ?
O6 C35 C34 123.5(4) . . ?
O6 C35 C36 117.8(4) . . ?
C34 C35 C36 118.7(4) . . ?
C37 C36 C35 111.0(5) . . ?
C37 C36 C38 107.8(6) . . ?
C38 C36 C35 108.3(5) . . ?
C39 C36 C35 110.3(4) . . ?
C39 C36 C37 111.2(6) . . ?
C39 C36 C38 108.1(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 H40 118.1 . . ?
N1 C40 C41 123.7(5) . . ?
C41 C40 H40 118.1 . . ?
C40 C41 H41 121.1 . . ?
C40 C41 C42 117.9(5) . . ?
C42 C41 H41 121.1 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.3(5) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
N1 C44 C43 121.1(4) . . ?
N1 C44 C45 115.9(4) . . ?
C43 C44 C45 122.8(4) . . ?
N2 C45 C44 116.4(4) . . ?
N2 C45 C46 121.3(4) . . ?
C46 C45 C44 122.2(4) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(5) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(5) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.7(5) . . ?
C49 C48 H48 120.7 . . ?
N2 C49 C48 123.6(4) . . ?
N2 C49 H49 118.2 . . ?
C48 C49 H49 118.2 . . ?
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 O1 2.335(3) . ?
Dy1 O2 2.316(3) . ?
Dy1 O3 2.324(3) . ?
Dy1 O4 2.333(3) . ?
Dy1 O5 2.307(3) . ?
Dy1 O6 2.321(3) . ?
Dy1 N1 2.563(3) . ?
Dy1 N2 2.575(3) . ?
O1 C7 1.262(5) . ?
O2 C9 1.251(5) . ?
O3 C20 1.276(5) . ?
O4 C22 1.252(5) . ?
O5 C33 1.272(5) . ?
O6 C35 1.241(5) . ?
N1 C40 1.336(6) . ?
N1 C44 1.350(5) . ?
N2 C45 1.348(5) . ?
N2 C49 1.339(6) . ?
C1 C2 1.362(7) . ?
C1 C6 1.385(7) . ?
C1 C7 1.505(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.411(6) . ?
C9 C10 1.536(6) . ?
C10 C11 1.516(10) . ?
C10 C12 1.552(10) . ?
C10 C13 1.495(10) . ?
C10 C11A 1.41(2) . ?
C10 C12A 1.61(2) . ?
C10 C13A 1.52(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14 C15 1.404(8) . ?
C14 C19 1.366(9) . ?
C14 C20 1.503(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.359(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.403(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.409(7) . ?
C22 C23 1.525(6) . ?
C23 C24 1.472(17) . ?
C23 C25 1.597(17) . ?
C23 C26 1.56(2) . ?
C23 C24A 1.489(17) . ?
C23 C25A 1.53(2) . ?
C23 C26A 1.594(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27 C28 1.381(6) . ?
C27 C32 1.387(6) . ?
C27 C33 1.494(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.363(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.406(6) . ?
C35 C36 1.544(6) . ?
C36 C37 1.512(9) . ?
C36 C38 1.521(10) . ?
C36 C39 1.499(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.377(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.370(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(6) . ?
C44 C45 1.473(6) . ?
C45 C46 1.400(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.365(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.367(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.370(6) . ?
C49 H49 0.9300 . ?
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 C7 C1 152.1(3) . . . . ?
Dy1 O1 C7 C8 -28.1(6) . . . . ?
Dy1 O2 C9 C8 21.9(7) . . . . ?
Dy1 O2 C9 C10 -158.0(3) . . . . ?
Dy1 O3 C20 C14 162.0(3) . . . . ?
Dy1 O3 C20 C21 -15.9(6) . . . . ?
Dy1 O4 C22 C21 12.2(7) . . . . ?
Dy1 O4 C22 C23 -171.7(3) . . . . ?
Dy1 O5 C33 C27 -171.7(3) . . . . ?
Dy1 O5 C33 C34 8.2(7) . . . . ?
Dy1 O6 C35 C34 3.8(8) . . . . ?
Dy1 O6 C35 C36 -175.6(4) . . . . ?
Dy1 N1 C40 C41 -170.5(4) . . . . ?
Dy1 N1 C44 C43 169.0(3) . . . . ?
Dy1 N1 C44 C45 -14.7(5) . . . . ?
Dy1 N2 C45 C44 16.2(5) . . . . ?
Dy1 N2 C45 C46 -166.6(3) . . . . ?
Dy1 N2 C49 C48 166.8(3) . . . . ?
O1 C7 C8 C9 0.3(7) . . . . ?
O2 C9 C10 C11 54.2(8) . . . . ?
O2 C9 C10 C12 171.6(6) . . . . ?
O2 C9 C10 C13 -64.0(9) . . . . ?
O2 C9 C10 C11A 122(2) . . . . ?
O2 C9 C10 C12A -120(2) . . . . ?
O2 C9 C10 C13A -6(3) . . . . ?
O3 C20 C21 C22 -0.2(7) . . . . ?
O4 C22 C23 C24 173.6(14) . . . . ?
O4 C22 C23 C25 -64.6(11) . . . . ?
O4 C22 C23 C26 26.3(14) . . . . ?
O4 C22 C23 C24A -97.1(14) . . . . ?
O4 C22 C23 C25A 46.5(14) . . . . ?
O4 C22 C23 C26A 141.4(11) . . . . ?
O5 C33 C34 C35 -1.0(8) . . . . ?
O6 C35 C36 C37 125.9(6) . . . . ?
O6 C35 C36 C38 -115.9(6) . . . . ?
O6 C35 C36 C39 2.2(8) . . . . ?
N1 C40 C41 C42 2.0(9) . . . . ?
N1 C44 C45 N2 -1.1(5) . . . . ?
N1 C44 C45 C46 -178.2(4) . . . . ?
N2 C45 C46 C47 0.4(7) . . . . ?
C1 C2 C3 C4 -1.7(11) . . . . ?
C1 C7 C8 C9 -179.9(4) . . . . ?
C2 C1 C6 C5 1.7(9) . . . . ?
C2 C1 C7 O1 16.2(6) . . . . ?
C2 C1 C7 C8 -163.6(5) . . . . ?
C2 C3 C4 C5 3.5(12) . . . . ?
C3 C4 C5 C6 -2.7(12) . . . . ?
C4 C5 C6 C1 0.0(11) . . . . ?
C6 C1 C2 C3 -0.9(9) . . . . ?
C6 C1 C7 O1 -161.4(5) . . . . ?
C6 C1 C7 C8 18.8(7) . . . . ?
C7 C1 C2 C3 -178.7(6) . . . . ?
C7 C1 C6 C5 179.4(6) . . . . ?
C7 C8 C9 O2 3.6(7) . . . . ?
C7 C8 C9 C10 -176.6(4) . . . . ?
C8 C9 C10 C11 -125.6(7) . . . . ?
C8 C9 C10 C12 -8.2(8) . . . . ?
C8 C9 C10 C13 116.2(9) . . . . ?
C8 C9 C10 C11A -57(2) . . . . ?
C8 C9 C10 C12A 60(2) . . . . ?
C8 C9 C10 C13A 174(3) . . . . ?
C14 C15 C16 C17 -0.7(11) . . . . ?
C14 C20 C21 C22 -178.0(4) . . . . ?
C15 C14 C19 C18 2.0(9) . . . . ?
C15 C14 C20 O3 161.0(4) . . . . ?
C15 C14 C20 C21 -21.0(7) . . . . ?
C15 C16 C17 C18 1.1(13) . . . . ?
C16 C17 C18 C19 0.1(12) . . . . ?
C17 C18 C19 C14 -1.7(10) . . . . ?
C19 C14 C15 C16 -0.8(9) . . . . ?
C19 C14 C20 O3 -19.5(6) . . . . ?
C19 C14 C20 C21 158.5(5) . . . . ?
C20 C14 C15 C16 178.7(6) . . . . ?
C20 C14 C19 C18 -177.5(5) . . . . ?
C20 C21 C22 O4 2.2(8) . . . . ?
C20 C21 C22 C23 -173.8(5) . . . . ?
C21 C22 C23 C24 -10.2(14) . . . . ?
C21 C22 C23 C25 111.7(11) . . . . ?
C21 C22 C23 C26 -157.5(13) . . . . ?
C21 C22 C23 C24A 79.1(14) . . . . ?
C21 C22 C23 C25A -137.2(13) . . . . ?
C21 C22 C23 C26A -42.4(12) . . . . ?
C27 C28 C29 C30 1.4(7) . . . . ?
C27 C33 C34 C35 178.9(5) . . . . ?
C28 C27 C32 C31 -0.7(7) . . . . ?
C28 C27 C33 O5 27.7(6) . . . . ?
C28 C27 C33 C34 -152.3(4) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C29 C30 C31 C32 -0.6(8) . . . . ?
C30 C31 C32 C27 1.3(8) . . . . ?
C32 C27 C28 C29 -0.7(6) . . . . ?
C32 C27 C33 O5 -149.7(4) . . . . ?
C32 C27 C33 C34 30.4(6) . . . . ?
C33 C27 C28 C29 -178.2(4) . . . . ?
C33 C27 C32 C31 176.7(4) . . . . ?
C33 C34 C35 O6 -4.7(9) . . . . ?
C33 C34 C35 C36 174.7(5) . . . . ?
C34 C35 C36 C37 -53.5(7) . . . . ?
C34 C35 C36 C38 64.7(7) . . . . ?
C34 C35 C36 C39 -177.1(6) . . . . ?
C40 N1 C44 C43 -1.3(6) . . . . ?
C40 N1 C44 C45 175.0(4) . . . . ?
C40 C41 C42 C43 -2.4(9) . . . . ?
C41 C42 C43 C44 1.1(9) . . . . ?
C42 C43 C44 N1 0.8(8) . . . . ?
C42 C43 C44 C45 -175.3(5) . . . . ?
C43 C44 C45 N2 175.1(4) . . . . ?
C43 C44 C45 C46 -2.0(7) . . . . ?
C44 N1 C40 C41 -0.1(8) . . . . ?
C44 C45 C46 C47 177.4(5) . . . . ?
C45 N2 C49 C48 -0.3(6) . . . . ?
C45 C46 C47 C48 -1.5(8) . . . . ?
C46 C47 C48 C49 1.7(8) . . . . ?
C47 C48 C49 N2 -0.9(7) . . . . ?
C49 N2 C45 C44 -176.7(4) . . . . ?
C49 N2 C45 C46 0.5(6) . . . . ?
