#------------------------------------------------------------------------------
#$Date: 2018-09-25 16:52:34 +0300 (Tue, 25 Sep 2018) $
#$Revision: 211154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/19/8101920.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_8101920
loop_
_publ_author_name
'Loosli, C.'
'Liu, S.-X.'
'Neels, A.'
'Labat, G.'
'Decurtins, S.'
_publ_section_title
;
Crystal structures of tetrabutylammonium bis(phthalocyaninato)terbium(III) 
methanol solvate hydrate (1:1:3/2), [N(C₄H₉)₄][Tb(C₈H₄N₂)₂] 
· CH₃OH · 3/2 H₂O, and tetrabutylammonium 
bis(phthalocyaninato)dysprosium(III) methanol solvate hydrate (1:1:1), 
[N(C₄H₉)₄][Dy(C₈H₄N₂)₂] · CH₃OH · H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               141
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         '[{Dy(C32H16N8)20}(C16H36N)](CH3OH)(H2O)'
_chemical_formula_sum            'C81 H74 Dy N17 O2'
_chemical_formula_weight         1480.07
_chemical_name_systematic
; 
tetrabutylammonium bis(phthalocyaninato)dyprosium(III) methanol solvate 
tetrahydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2158(18)
_cell_length_b                   25.0394(15)
_cell_length_c                   11.4858(7)
_cell_measurement_reflns_used    13292
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      0.14
_cell_volume                     7252.0(8)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'PLATON03 (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_sigmaI/netI    0.2431
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            45876
_diffrn_reflns_theta_full        29.28
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (PLATON03, Spek, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.637
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.024(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.734
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         16326
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.737
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0143P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6870
_reflns_number_total             16326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1715.cff
_cod_data_source_block           cl274
_cod_depositor_comments
;
 Marking atom 'C68B' as belonging to disorder assembly A, group 2.

 Antanas Vaitkus,
 2018-09-25

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               8101920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3079(4) -0.1957(6) -0.0375(9) 0.055(4) Uani 1 4 a d . . .
C2 C -0.3069(4) -0.2531(5) -0.0478(10) 0.070(4) Uani 1 4 a d . . .
C3 C -0.2542(3) -0.2695(4) -0.0302(8) 0.062(3) Uani 1 4 a d . . .
C4 C -0.2245(3) -0.2200(4) -0.0074(8) 0.043(2) Uani 1 4 a d . . .
C5 C -0.3454(4) -0.2915(5) -0.0789(9) 0.076(4) Uani 1 4 a d . . .
H5A H -0.3808 -0.2809 -0.0941 0.091 Uiso 1 4 a calc R . .
C6 C -0.3315(5) -0.3437(6) -0.0869(14) 0.079(5) Uani 1 4 a d . . .
H6A H -0.3576 -0.3698 -0.1046 0.094 Uiso 1 4 a calc R . .
C7 C -0.2790(5) -0.3592(5) -0.0691(13) 0.113(6) Uani 1 4 a d . . .
H7A H -0.2696 -0.3958 -0.0775 0.136 Uiso 1 4 a calc R . .
C8 C -0.2407(4) -0.3230(4) -0.0398(11) 0.094(4) Uani 1 4 a d . . .
H8A H -0.2053 -0.3343 -0.0262 0.113 Uiso 1 4 a calc R . .
C9 C -0.1430(3) -0.1766(4) 0.0014(8) 0.047(3) Uani 1 4 a d . . .
C10 C -0.0846(3) -0.1774(4) 0.0034(9) 0.047(3) Uani 1 4 a d . . .
C11 C -0.0686(3) -0.1258(4) -0.0130(8) 0.039(2) Uani 1 4 a d . . .
C12 C -0.1166(3) -0.0907(5) -0.0292(8) 0.037(2) Uani 1 4 a d . . .
C13 C -0.0480(3) -0.2186(4) 0.0208(9) 0.064(3) Uani 1 4 a d . . .
H13A H -0.0590 -0.2546 0.0314 0.077 Uiso 1 4 a calc R . .
C14 C 0.0043(3) -0.2046(4) 0.0217(9) 0.060(3) Uani 1 4 a d . . .
H14A H 0.0303 -0.2316 0.0324 0.072 Uiso 1 4 a calc R . .
C15 C 0.0208(3) -0.1522(4) 0.0075(9) 0.060(3) Uani 1 4 a d . . .
H15A H 0.0577 -0.1444 0.0105 0.073 Uiso 1 4 a calc R . .
C16 C -0.0147(2) -0.1109(3) -0.0109(8) 0.046(3) Uani 1 4 a d . . .
H16A H -0.0035 -0.0750 -0.0214 0.056 Uiso 1 4 a calc R . .
C17 C -0.1595(3) -0.0131(4) -0.0844(9) 0.039(3) Uani 1 4 a d . . .
C18 C -0.1566(3) 0.0396(4) -0.1372(8) 0.038(2) Uani 1 4 a d . . .
C19 C -0.2096(3) 0.0556(4) -0.1549(8) 0.037(2) Uani 1 4 a d . . .
C20 C -0.2427(3) 0.0118(4) -0.1073(7) 0.042(2) Uani 1 4 a d . . .
C21 C -0.1151(3) 0.0721(4) -0.1702(8) 0.041(2) Uani 1 4 a d . . .
H21A H -0.0793 0.0621 -0.1561 0.049 Uiso 1 4 a calc R . .
C22 C -0.1274(3) 0.1190(4) -0.2241(10) 0.055(3) Uani 1 4 a d . . .
H22A H -0.0993 0.1418 -0.2477 0.066 Uiso 1 4 a calc R . .
C23 C -0.1802(4) 0.1355(5) -0.2465(14) 0.058(4) Uani 1 4 a d . . .
H23A H -0.1874 0.1681 -0.2855 0.070 Uiso 1 4 a calc R . .
C24 C -0.2216(3) 0.1018(4) -0.2092(8) 0.050(3) Uani 1 4 a d . . .
H24A H -0.2575 0.1115 -0.2222 0.059 Uiso 1 4 a calc R . .
C25 C -0.3261(3) -0.0307(5) -0.0921(9) 0.049(3) Uani 1 4 a d . . .
C26 C -0.3837(3) -0.0320(5) -0.1085(9) 0.056(3) Uani 1 4 a d . . .
C27 C -0.3982(3) -0.0811(6) -0.0936(8) 0.062(4) Uani 1 4 a d . . .
C28 C -0.3533(4) -0.1159(6) -0.0688(9) 0.052(4) Uani 1 4 a d . . .
C29 C -0.4191(3) 0.0100(5) -0.1339(10) 0.082(4) Uani 1 4 a d . . .
H29A H -0.4080 0.0459 -0.1446 0.099 Uiso 1 4 a calc R . .
C30 C -0.4730(4) -0.0064(7) -0.1419(12) 0.106(6) Uani 1 4 a d . . .
H30A H -0.4993 0.0195 -0.1599 0.127 Uiso 1 4 a calc R . .
C31 C -0.4882(4) -0.0586(8) -0.1245(12) 0.125(7) Uani 1 4 a d . . .
H31A H -0.5246 -0.0679 -0.1313 0.150 Uiso 1 4 a calc R . .
C32 C -0.4530(3) -0.0963(7) -0.0983(9) 0.079(4) Uani 1 4 a d . . .
H32A H -0.4637 -0.1320 -0.0833 0.095 Uiso 1 4 a calc R . .
C33 C -0.2308(2) -0.1946(3) 0.2708(8) 0.035(2) Uani 1 4 a d . . .
C34 C -0.1928(3) -0.2318(4) 0.3182(7) 0.035(2) Uani 1 4 a d . . .
C35 C -0.1449(3) -0.2058(4) 0.3196(8) 0.038(2) Uani 1 4 a d . . .
C36 C -0.1529(3) -0.1538(3) 0.2698(8) 0.030(2) Uani 1 4 a d . . .
C37 C -0.1983(3) -0.2835(4) 0.3609(10) 0.055(3) Uani 1 4 a d . . .
H37A H -0.2315 -0.3014 0.3582 0.066 Uiso 1 4 a calc R . .
C38 C -0.1540(3) -0.3080(4) 0.4074(10) 0.056(3) Uani 1 4 a d . . .
H38A H -0.1570 -0.3422 0.4427 0.067 Uiso 1 4 a calc R . .
C39 C -0.1060(3) -0.2832(4) 0.4028(9) 0.058(3) Uani 1 4 a d . . .
H39A H -0.0756 -0.3022 0.4284 0.069 Uiso 1 4 a calc R . .
C40 C -0.0996(3) -0.2316(4) 0.3625(9) 0.046(3) Uani 1 4 a d . . .
H40A H -0.0660 -0.2144 0.3637 0.055 Uiso 1 4 a calc R . .
C41 C -0.1262(3) -0.0661(5) 0.2256(8) 0.034(3) Uani 1 4 a d . . .
C42 C -0.0854(3) -0.0227(4) 0.2263(8) 0.036(2) Uani 1 4 a d . . .
C43 C -0.1135(3) 0.0240(3) 0.2043(7) 0.032(2) Uani 1 4 a d . . .
C44 C -0.1689(3) 0.0086(3) 0.1884(8) 0.031(2) Uani 1 4 a d . . .
C45 C -0.0310(3) -0.0222(4) 0.2469(8) 0.046(2) Uani 1 4 a d . . .
H45A H -0.0121 -0.0542 0.2623 0.055 Uiso 1 4 a calc R . .
C46 C -0.0062(3) 0.0260(4) 0.2440(8) 0.044(2) Uani 1 4 a d . . .
H46A H 0.0310 0.0275 0.2578 0.053 Uiso 1 4 a calc R . .
C47 C -0.0333(3) 0.0728(4) 0.2215(8) 0.055(3) Uani 1 4 a d . . .
H47A H -0.0144 0.1056 0.2209 0.066 Uiso 1 4 a calc R . .
C48 C -0.0875(3) 0.0732(3) 0.1998(8) 0.042(2) Uani 1 4 a d . . .
H48A H -0.1059 0.1054 0.1828 0.051 Uiso 1 4 a calc R . .
C49 C -0.2581(3) 0.0341(3) 0.1715(6) 0.0402(19) Uani 1 4 a d . . .
C50 C -0.2998(3) 0.0765(4) 0.1776(9) 0.043(3) Uani 1 4 a d . . .
C51 C -0.3471(3) 0.0489(4) 0.1779(8) 0.048(3) Uani 1 4 a d . . .
C52 C -0.3355(3) -0.0061(4) 0.1725(8) 0.041(2) Uani 1 4 a d . . .
C53 C -0.2977(3) 0.1314(4) 0.1890(9) 0.059(3) Uani 1 4 a d . . .
H53A H -0.2649 0.1501 0.1927 0.070 Uiso 1 4 a calc R . .
C54 C -0.3455(4) 0.1575(5) 0.1948(12) 0.078(4) Uani 1 4 a d . . .
H54A H -0.3457 0.1954 0.1998 0.093 Uiso 1 4 a calc R . .
C55 C -0.3931(4) 0.1306(5) 0.1935(10) 0.074(4) Uani 1 4 a d . . .
H55A H -0.4252 0.1503 0.1979 0.089 Uiso 1 4 a calc R . .
C56 C -0.3951(3) 0.0765(4) 0.1861(10) 0.058(3) Uani 1 4 a d . . .
H56A H -0.4280 0.0580 0.1865 0.069 Uiso 1 4 a calc R . .
C57 C -0.3600(3) -0.0972(5) 0.1979(9) 0.037(3) Uani 1 4 a d . . .
C58 C -0.4021(3) -0.1353(5) 0.2205(8) 0.044(3) Uani 1 4 a d . . .
C59 C -0.3765(3) -0.1834(4) 0.2438(8) 0.039(2) Uani 1 4 a d . . .
C60 C -0.3192(3) -0.1727(4) 0.2366(8) 0.022(2) Uani 1 4 a d . . .
C61 C -0.4580(3) -0.1343(4) 0.2180(9) 0.048(3) Uani 1 4 a d . . .
H61A H -0.4769 -0.1024 0.2012 0.058 Uiso 1 4 a calc R . .
C62 C -0.4841(3) -0.1813(5) 0.2408(8) 0.056(3) Uani 1 4 a d . . .
H62A H -0.5217 -0.1815 0.2381 0.067 Uiso 1 4 a calc R . .
C63 C -0.4586(3) -0.2275(4) 0.2671(10) 0.065(3) Uani 1 4 a d . . .
H63A H -0.4787 -0.2586 0.2846 0.077 Uiso 1 4 a calc R . .
C64 C -0.4039(3) -0.2300(4) 0.2686(8) 0.051(3) Uani 1 4 a d . . .
H64A H -0.3857 -0.2623 0.2859 0.061 Uiso 1 4 a calc R . .
C65A C 0.3324(8) 0.0734(12) -0.0172(19) 0.104(3) Uani 0.523(5) 4 a d PD A 1
H65A H 0.3452 0.0541 -0.0871 0.124 Uiso 0.523(5) 4 a calc PR A 1
H65B H 0.3179 0.1083 -0.0421 0.124 Uiso 0.523(5) 4 a calc PR A 1
C65B C 0.2715(8) 0.1676(9) 0.0426(18) 0.104(3) Uani 0.477(5) 4 a d PD A 2
H65C H 0.2414 0.1910 0.0218 0.124 Uiso 0.477(5) 4 a calc PR A 2
H65D H 0.2871 0.1552 -0.0318 0.124 Uiso 0.477(5) 4 a calc PR A 2
C66A C 0.3789(5) 0.0819(9) 0.069(2) 0.104(3) Uani 0.523(5) 4 a d PD A 1
H66A H 0.3655 0.0982 0.1422 0.124 Uiso 0.523(5) 4 a calc PR A 1
H66B H 0.3955 0.0472 0.0885 0.124 Uiso 0.523(5) 4 a calc PR A 1
C66B C 0.3164(8) 0.2067(10) 0.102(2) 0.104(3) Uani 0.477(5) 4 a d PD A 2
H66C H 0.3033 0.2201 0.1783 0.124 Uiso 0.477(5) 4 a calc PR A 2
H66D H 0.3495 0.1863 0.1163 0.124 Uiso 0.477(5) 4 a calc PR A 2
C67A C 0.4170(7) 0.1165(10) 0.0162(18) 0.104(3) Uani 0.523(5) 4 a d PD A 1
H67A H 0.4198 0.1066 -0.0670 0.124 Uiso 0.523(5) 4 a calc PR A 1
H67B H 0.4030 0.1534 0.0196 0.124 Uiso 0.523(5) 4 a calc PR A 1
C67B C 0.3270(10) 0.2523(11) 0.022(2) 0.104(3) Uani 0.477(5) 4 a d PD A 2
H67C H 0.3521 0.2409 -0.0391 0.124 Uiso 0.477(5) 4 a calc PR A 2
H67D H 0.2936 0.2634 -0.0156 0.124 Uiso 0.477(5) 4 a calc PR A 2
C68A C 0.4665(6) 0.1168(8) 0.062(2) 0.104(3) Uani 0.523(5) 4 a d PD A 1
H68A H 0.4679 0.0926 0.1285 0.155 Uiso 0.523(5) 4 a calc PR A 1
H68B H 0.4755 0.1531 0.0868 0.155 Uiso 0.523(5) 4 a calc PR A 1
H68C H 0.4919 0.1050 0.0023 0.155 Uiso 0.523(5) 4 a calc PR A 1
C68B C 0.3474(7) 0.2934(9) 0.080(4) 0.104(3) Uani 0.477(5) 4 a d PD A 2
H68D H 0.3211 0.3071 0.1354 0.155 Uiso 0.477(5) 4 a calc PR A 2
H68E H 0.3571 0.3217 0.0251 0.155 Uiso 0.477(5) 4 a calc PR A 2
H68F H 0.3791 0.2817 0.1226 0.155 Uiso 0.477(5) 4 a calc PR A 2
C69A C 0.2475(6) 0.0250(8) -0.0480(16) 0.071(2) Uani 0.523(5) 4 a d PD A 1
H69A H 0.2369 0.0583 -0.0884 0.086 Uiso 0.523(5) 4 a calc PR A 1
H69B H 0.2654 0.0020 -0.1061 0.086 Uiso 0.523(5) 4 a calc PR A 1
C69B C 0.2071(7) 0.0925(10) 0.0241(17) 0.071(2) Uani 0.477(5) 4 a d PD A 2
H69C H 0.2247 0.0790 -0.0470 0.086 Uiso 0.477(5) 4 a calc PR A 2
H69D H 0.1808 0.1196 -0.0007 0.086 Uiso 0.477(5) 4 a calc PR A 2
C70A C 0.1972(6) -0.0035(9) -0.0086(19) 0.071(2) Uani 0.523(5) 4 a d PD A 1
H70A H 0.2077 -0.0255 0.0591 0.086 Uiso 0.523(5) 4 a calc PR A 1
H70B H 0.1883 -0.0289 -0.0718 0.086 Uiso 0.523(5) 4 a calc PR A 1
C70B C 0.1758(6) 0.0440(7) 0.083(3) 0.071(2) Uani 0.477(5) 4 a d PD A 2
H70C H 0.2010 0.0177 0.1161 0.086 Uiso 0.477(5) 4 a calc PR A 2
H70D H 0.1527 0.0571 0.1468 0.086 Uiso 0.477(5) 4 a calc PR A 2
C71A C 0.1434(8) 0.0234(11) 0.026(2) 0.071(2) Uani 0.523(5) 4 a d PD A 1
H71A H 0.1463 0.0430 0.1011 0.086 Uiso 0.523(5) 4 a calc PR A 1
H71B H 0.1304 0.0479 -0.0349 0.086 Uiso 0.523(5) 4 a calc PR A 1
C71B C 0.1442(10) 0.0198(14) -0.008(2) 0.071(2) Uani 0.477(5) 4 a d PD A 2
H71C H 0.1679 -0.0042 -0.0527 0.086 Uiso 0.477(5) 4 a calc PR A 2
H71D H 0.1330 0.0486 -0.0612 0.086 Uiso 0.477(5) 4 a calc PR A 2
C72A C 0.1093(8) -0.0250(9) 0.037(3) 0.071(2) Uani 0.523(5) 4 a d PD A 1
H72A H 0.1011 -0.0389 -0.0404 0.107 Uiso 0.523(5) 4 a calc PR A 1
H72B H 0.0763 -0.0156 0.0774 0.107 Uiso 0.523(5) 4 a calc PR A 1
H72C H 0.1282 -0.0524 0.0822 0.107 Uiso 0.523(5) 4 a calc PR A 1
C72B C 0.0969(8) -0.0109(11) 0.023(3) 0.071(2) Uani 0.477(5) 4 a d PD A 2
H72D H 0.1073 -0.0426 0.0672 0.107 Uiso 0.477(5) 4 a calc PR A 2
H72E H 0.0786 -0.0219 -0.0485 0.107 Uiso 0.477(5) 4 a calc PR A 2
H72F H 0.0732 0.0113 0.0699 0.107 Uiso 0.477(5) 4 a calc PR A 2
C73A C 0.2565(10) 0.0733(9) 0.1422(16) 0.097(3) Uani 0.523(5) 4 a d PD A 1
H73A H 0.2274 0.0508 0.1725 0.116 Uiso 0.523(5) 4 a calc PR A 1
H73B H 0.2810 0.0805 0.2079 0.116 Uiso 0.523(5) 4 a calc PR A 1
C73B C 0.2269(10) 0.1490(13) 0.207(2) 0.097(3) Uani 0.477(5) 4 a d PD A 2
H73C H 0.2235 0.1213 0.2681 0.116 Uiso 0.477(5) 4 a calc PR A 2
H73D H 0.2559 0.1730 0.2325 0.116 Uiso 0.477(5) 4 a calc PR A 2
C74A C 0.2329(9) 0.1266(9) 0.103(2) 0.097(3) Uani 0.523(5) 4 a d PD A 1
H74A H 0.2606 0.1525 0.0795 0.116 Uiso 0.523(5) 4 a calc PR A 1
H74B H 0.2074 0.1219 0.0378 0.116 Uiso 0.523(5) 4 a calc PR A 1
C74B C 0.1777(10) 0.1812(13) 0.213(2) 0.097(3) Uani 0.477(5) 4 a d PD A 2
H74C H 0.1823 0.2106 0.1567 0.116 Uiso 0.477(5) 4 a calc PR A 2
H74D H 0.1779 0.1980 0.2915 0.116 Uiso 0.477(5) 4 a calc PR A 2
C75A C 0.2054(10) 0.1428(12) 0.215(2) 0.097(3) Uani 0.523(5) 4 a d PD A 1
H75A H 0.1771 0.1175 0.2379 0.116 Uiso 0.523(5) 4 a calc PR A 1
H75B H 0.2307 0.1474 0.2804 0.116 Uiso 0.523(5) 4 a calc PR A 1
C75B C 0.1200(9) 0.1603(11) 0.195(2) 0.097(3) Uani 0.477(5) 4 a d PD A 2
H75C H 0.1171 0.1435 0.1171 0.116 Uiso 0.477(5) 4 a calc PR A 2
H75D H 0.1118 0.1327 0.2542 0.116 Uiso 0.477(5) 4 a calc PR A 2
C76A C 0.1837(11) 0.1947(11) 0.174(2) 0.097(3) Uani 0.523(5) 4 a d PD A 1
H76A H 0.1751 0.1920 0.0906 0.145 Uiso 0.523(5) 4 a calc PR A 1
H76B H 0.2102 0.2228 0.1853 0.145 Uiso 0.523(5) 4 a calc PR A 1
H76C H 0.1515 0.2034 0.2176 0.145 Uiso 0.523(5) 4 a calc PR A 1
C76B C 0.0801(9) 0.2062(11) 0.205(2) 0.097(3) Uani 0.477(5) 4 a d PD A 2
H76D H 0.0762 0.2164 0.2867 0.145 Uiso 0.477(5) 4 a calc PR A 2
H76E H 0.0457 0.1947 0.1740 0.145 Uiso 0.477(5) 4 a calc PR A 2
H76F H 0.0930 0.2369 0.1599 0.145 Uiso 0.477(5) 4 a calc PR A 2
C77A C 0.3071(7) -0.0107(8) 0.097(3) 0.102(4) Uani 0.523(5) 4 a d PD A 1
H77A H 0.2762 -0.0347 0.1065 0.122 Uiso 0.523(5) 4 a calc PR A 1
H77B H 0.3207 -0.0028 0.1764 0.122 Uiso 0.523(5) 4 a calc PR A 1
C77B C 0.2880(9) 0.0796(12) 0.124(2) 0.102(4) Uani 0.477(5) 4 a d PD A 2
H77C H 0.2694 0.0487 0.1591 0.122 Uiso 0.477(5) 4 a calc PR A 2
H77D H 0.3112 0.0946 0.1856 0.122 Uiso 0.477(5) 4 a calc PR A 2
C78A C 0.3533(8) -0.0434(10) 0.027(2) 0.102(4) Uani 0.523(5) 4 a d PD A 1
H78A H 0.3426 -0.0507 -0.0546 0.122 Uiso 0.523(5) 4 a calc PR A 1
H78B H 0.3873 -0.0236 0.0270 0.122 Uiso 0.523(5) 4 a calc PR A 1
C78B C 0.3253(11) 0.0573(11) 0.025(2) 0.102(4) Uani 0.477(5) 4 a d PD A 2
H78C H 0.3530 0.0844 0.0097 0.122 Uiso 0.477(5) 4 a calc PR A 2
H78D H 0.3038 0.0540 -0.0467 0.122 Uiso 0.477(5) 4 a calc PR A 2
C79A C 0.3574(6) -0.0951(9) 0.097(2) 0.102(4) Uani 0.523(5) 4 a d PD A 1
H79A H 0.3687 -0.0863 0.1776 0.122 Uiso 0.523(5) 4 a calc PR A 1
H79B H 0.3219 -0.1119 0.1017 0.122 Uiso 0.523(5) 4 a calc PR A 1
C79B C 0.3543(10) 0.0015(10) 0.047(2) 0.102(4) Uani 0.477(5) 4 a d PD A 2
H79C H 0.3598 -0.0143 -0.0313 0.122 Uiso 0.477(5) 4 a calc PR A 2
H79D H 0.3900 0.0104 0.0771 0.122 Uiso 0.477(5) 4 a calc PR A 2
C80A C 0.3952(6) -0.1337(8) 0.0469(19) 0.102(4) Uani 0.523(5) 4 a d PD A 1
H80A H 0.3834 -0.1438 -0.0313 0.153 Uiso 0.523(5) 4 a calc PR A 1
H80B H 0.3969 -0.1655 0.0964 0.153 Uiso 0.523(5) 4 a calc PR A 1
H80C H 0.4304 -0.1173 0.0422 0.153 Uiso 0.523(5) 4 a calc PR A 1
C80B C 0.3328(9) -0.0449(12) 0.126(2) 0.102(4) Uani 0.477(5) 4 a d PD A 2
H80D H 0.3456 -0.0399 0.2055 0.153 Uiso 0.477(5) 4 a calc PR A 2
H80E H 0.3455 -0.0792 0.0956 0.153 Uiso 0.477(5) 4 a calc PR A 2
H80F H 0.2940 -0.0445 0.1251 0.153 Uiso 0.477(5) 4 a calc PR A 2
C81 C 0.0080(5) 0.1289(7) -0.0395(14) 0.124(6) Uani 1 4 a d . . .
H81A H 0.0183 0.0914 -0.0292 0.186 Uiso 1 4 a calc R . .
H81B H -0.0273 0.1346 -0.0066 0.186 Uiso 1 4 a calc R . .
H81C H 0.0337 0.1519 0.0004 0.186 Uiso 1 4 a calc R . .
N1 N -0.2580(2) -0.1769(3) -0.0086(5) 0.0381(4) Uani 1 4 a d . . .
N2 N -0.1719(2) -0.2207(3) 0.0035(6) 0.0381(4) Uani 1 4 a d . . .
N3 N -0.1604(2) -0.1254(3) -0.0118(7) 0.0381(4) Uani 1 4 a d . . .
N4 N -0.1148(3) -0.0419(4) -0.0622(8) 0.0381(4) Uani 1 4 a d . . .
N5 N -0.2111(2) -0.0288(3) -0.0637(7) 0.0381(4) Uani 1 4 a d . . .
N6 N -0.2963(2) 0.0114(3) -0.1154(6) 0.0381(4) Uani 1 4 a d . . .
N7 N -0.30835(19) -0.0797(3) -0.0608(6) 0.0381(4) Uani 1 4 a d . . .
N8 N -0.3512(3) -0.1674(4) -0.0574(7) 0.0381(4) Uani 1 4 a d . . .
N9 N -0.2071(2) -0.1483(3) 0.2368(7) 0.0381(4) Uani 1 4 a d . . .
N10 N -0.1164(2) -0.1159(3) 0.2603(7) 0.0381(4) Uani 1 4 a d . . .
N11 N -0.1756(2) -0.0447(3) 0.1971(7) 0.0381(4) Uani 1 4 a d . . .
N12 N -0.2054(2) 0.0465(3) 0.1765(6) 0.0381(4) Uani 1 4 a d . . .
N13 N -0.2812(2) -0.0150(3) 0.1651(6) 0.0381(4) Uani 1 4 a d . . .
N14 N -0.3725(2) -0.0447(3) 0.1838(6) 0.0381(4) Uani 1 4 a d . . .
N15 N -0.3126(2) -0.1200(3) 0.2051(7) 0.0381(4) Uani 1 4 a d . . .
N16 N -0.2818(2) -0.2082(3) 0.2631(7) 0.0381(4) Uani 1 4 a d . . .
N17A N 0.2881(4) 0.0397(5) 0.0461(10) 0.0381(4) Uani 0.523(5) 4 a d PD A 1
N17B N 0.2480(3) 0.1198(5) 0.098(2) 0.0381(4) Uani 0.477(5) 4 a d PD A 2
O1 O 0.0073(2) 0.1418(3) -0.1629(8) 0.081(2) Uani 1 4 a d . . .
H1 H 0.0383 0.1401 -0.1896 0.098 Uiso 1 4 a calc R . .
Dy1 Dy -0.239155(9) -0.092337(14) 0.08139(6) 0.03163(8) Uani 1 4 a d . . .
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'
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'
Dy Dy -0.1892 4.4098 '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
N8 C1 N1 127.6(12) . . ?
N8 C1 C2 122.4(10) . . ?
N1 C1 C2 110.0(10) . . ?
C3 C2 C5 119.0(11) . . ?
C3 C2 C1 107.3(8) . . ?
C5 C2 C1 133.5(12) . . ?
C8 C3 C2 120.2(9) . . ?
C8 C3 C4 134.7(9) . . ?
C2 C3 C4 105.0(9) . . ?
N2 C4 N1 128.6(8) . . ?
N2 C4 C3 120.9(8) . . ?
N1 C4 C3 110.3(6) . . ?
C6 C5 C2 119.8(12) . . ?
C6 C5 H5A 120.1 . . ?
C2 C5 H5A 120.1 . . ?
C5 C6 C7 120.2(11) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C8 C7 C6 121.4(12) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C7 C8 C3 119.2(11) . . ?
C7 C8 H8A 120.4 . . ?
C3 C8 H8A 120.4 . . ?
N2 C9 N3 127.6(7) . . ?
N2 C9 C10 122.5(8) . . ?
N3 C9 C10 109.7(7) . . ?
C11 C10 C13 121.5(7) . . ?
C11 C10 C9 106.2(8) . . ?
C13 C10 C9 132.3(9) . . ?
C10 C11 C16 122.1(7) . . ?
C10 C11 C12 109.3(7) . . ?
C16 C11 C12 128.5(9) . . ?
N4 C12 N3 130.7(8) . . ?
N4 C12 C11 124.3(8) . . ?
N3 C12 C11 104.6(9) . . ?
C14 C13 C10 116.7(9) . . ?
C14 C13 H13A 121.7 . . ?
C10 C13 H13A 121.7 . . ?
C13 C14 C15 122.3(8) . . ?
C13 C14 H14A 118.9 . . ?
C15 C14 H14A 118.9 . . ?
C16 C15 C14 122.0(7) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C11 115.4(8) . . ?
C15 C16 H16A 122.3 . . ?
C11 C16 H16A 122.3 . . ?
N4 C17 N5 126.6(10) . . ?
N4 C17 C18 121.1(8) . . ?
N5 C17 C18 112.2(7) . . ?
C21 C18 C19 120.9(9) . . ?
C21 C18 C17 133.5(7) . . ?
C19 C18 C17 105.6(7) . . ?
C24 C19 C18 121.5(8) . . ?
C24 C19 C20 132.9(7) . . ?
C18 C19 C20 105.6(7) . . ?
N6 C20 N5 126.4(8) . . ?
N6 C20 C19 122.7(8) . . ?
N5 C20 C19 110.7(6) . . ?
C22 C21 C18 117.3(8) . . ?
C22 C21 H21A 121.3 . . ?
C18 C21 H21A 121.3 . . ?
C21 C22 C23 123.2(10) . . ?
C21 C22 H22A 118.4 . . ?
C23 C22 H22A 118.4 . . ?
C24 C23 C22 117.8(11) . . ?
C24 C23 H23A 121.1 . . ?
C22 C23 H23A 121.1 . . ?
C19 C24 C23 119.3(8) . . ?
C19 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
N6 C25 N7 126.0(7) . . ?
N6 C25 C26 123.7(10) . . ?
N7 C25 C26 110.0(9) . . ?
C27 C26 C29 123.8(9) . . ?
C27 C26 C25 106.5(10) . . ?
C29 C26 C25 129.7(11) . . ?
C26 C27 C32 121.3(12) . . ?
C26 C27 C28 112.0(8) . . ?
C32 C27 C28 126.6(13) . . ?
N8 C28 N7 125.6(10) . . ?
N8 C28 C27 130.2(10) . . ?
N7 C28 C27 104.2(10) . . ?
C26 C29 C30 113.9(12) . . ?
C26 C29 H29A 123.1 . . ?
C30 C29 H29A 123.1 . . ?
C31 C30 C29 122.0(12) . . ?
C31 C30 H30A 119.0 . . ?
C29 C30 H30A 119.0 . . ?
C32 C31 C30 121.4(11) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
C31 C32 C27 117.5(14) . . ?
C31 C32 H32A 121.2 . . ?
C27 C32 H32A 121.2 . . ?
N16 C33 N9 128.4(7) . . ?
N16 C33 C34 120.0(8) . . ?
N9 C33 C34 111.5(6) . . ?
C35 C34 C37 121.6(7) . . ?
C35 C34 C33 106.4(8) . . ?
C37 C34 C33 131.9(7) . . ?
C34 C35 C40 120.2(9) . . ?
C34 C35 C36 107.5(6) . . ?
C40 C35 C36 132.2(7) . . ?
N10 C36 N9 125.1(8) . . ?
N10 C36 C35 125.7(7) . . ?
N9 C36 C35 109.2(6) . . ?
C38 C37 C34 118.0(8) . . ?
C38 C37 H37A 121.0 . . ?
C34 C37 H37A 121.0 . . ?
C39 C38 C37 120.0(10) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 123.0(8) . . ?
C38 C39 H39A 118.5 . . ?
C40 C39 H39A 118.5 . . ?
C39 C40 C35 116.9(8) . . ?
C39 C40 H40A 121.6 . . ?
C35 C40 H40A 121.6 . . ?
N10 C41 N11 126.5(8) . . ?
N10 C41 C42 123.4(7) . . ?
N11 C41 C42 109.7(9) . . ?
C43 C42 C45 121.6(8) . . ?
C43 C42 C41 105.1(7) . . ?
C45 C42 C41 133.3(8) . . ?
C42 C43 C48 120.7(7) . . ?
C42 C43 C44 106.7(7) . . ?
C48 C43 C44 132.6(7) . . ?
N12 C44 N11 128.8(7) . . ?
N12 C44 C43 119.1(7) . . ?
N11 C44 C43 111.9(7) . . ?
C46 C45 C42 117.3(8) . . ?
C46 C45 H45A 121.3 . . ?
C42 C45 H45A 121.3 . . ?
C45 C46 C47 121.9(7) . . ?
C45 C46 H46A 119.0 . . ?
C47 C46 H46A 119.0 . . ?
C46 C47 C48 121.8(8) . . ?
C46 C47 H47A 119.1 . . ?
C48 C47 H47A 119.1 . . ?
C47 C48 C43 116.6(8) . . ?
C47 C48 H48A 121.7 . . ?
C43 C48 H48A 121.7 . . ?
N13 C49 N12 128.5(7) . . ?
N13 C49 C50 110.1(7) . . ?
N12 C49 C50 121.4(8) . . ?
C51 C50 C53 122.2(8) . . ?
C51 C50 C49 104.6(8) . . ?
C53 C50 C49 133.1(9) . . ?
C50 C51 C56 120.1(10) . . ?
C50 C51 C52 108.1(7) . . ?
C56 C51 C52 131.8(9) . . ?
N14 C52 N13 124.7(9) . . ?
N14 C52 C51 123.6(7) . . ?
N13 C52 C51 111.4(8) . . ?
C54 C53 C50 116.4(10) . . ?
C54 C53 H53A 121.8 . . ?
C50 C53 H53A 121.8 . . ?
C53 C54 C55 122.2(11) . . ?
C53 C54 H54A 118.9 . . ?
C55 C54 H54A 118.9 . . ?
C56 C55 C54 121.3(9) . . ?
C56 C55 H55A 119.3 . . ?
C54 C55 H55A 119.3 . . ?
C55 C56 C51 117.8(9) . . ?
C55 C56 H56A 121.1 . . ?
C51 C56 H56A 121.1 . . ?
N15 C57 N14 129.2(8) . . ?
N15 C57 C58 111.3(10) . . ?
N14 C57 C58 119.1(8) . . ?
C59 C58 C61 118.8(9) . . ?
C59 C58 C57 105.3(7) . . ?
C61 C58 C57 135.8(10) . . ?
C64 C59 C58 122.5(7) . . ?
C64 C59 C60 130.8(9) . . ?
C58 C59 C60 106.7(8) . . ?
N16 C60 N15 127.7(7) . . ?
N16 C60 C59 124.2(8) . . ?
N15 C60 C59 108.0(7) . . ?
C62 C61 C58 117.4(9) . . ?
C62 C61 H61A 121.3 . . ?
C58 C61 H61A 121.3 . . ?
C63 C62 C61 123.2(8) . . ?
C63 C62 H62A 118.4 . . ?
C61 C62 H62A 118.4 . . ?
C62 C63 C64 120.8(9) . . ?
C62 C63 H63A 119.6 . . ?
C64 C63 H63A 119.6 . . ?
C63 C64 C59 117.2(9) . . ?
C63 C64 H64A 121.4 . . ?
C59 C64 H64A 121.4 . . ?
C66A C65A N17A 108.3(15) . . ?
C66A C65A H65A 110.0 . . ?
N17A C65A H65A 110.0 . . ?
C66A C65A H65B 110.0 . . ?
N17A C65A H65B 110.0 . . ?
H65A C65A H65B 108.4 . . ?
N17B C65B C66B 125.4(17) . . ?
N17B C65B H65C 106.0 . . ?
C66B C65B H65C 106.0 . . ?
N17B C65B H65D 106.0 . . ?
C66B C65B H65D 106.0 . . ?
H65C C65B H65D 106.3 . . ?
C67A C66A C65A 108.6(19) . . ?
C67A C66A H66A 110.0 . . ?
C65A C66A H66A 110.0 . . ?
C67A C66A H66B 110.0 . . ?
C65A C66A H66B 110.0 . . ?
H66A C66A H66B 108.3 . . ?
C67B C66B C65B 108.8(18) . . ?
C67B C66B H66C 109.9 . . ?
C65B C66B H66C 109.9 . . ?
C67B C66B H66D 109.9 . . ?
C65B C66B H66D 109.9 . . ?
H66C C66B H66D 108.3 . . ?
C68A C67A C66A 117.4(18) . . ?
C68A C67A H67A 108.0 . . ?
C66A C67A H67A 108.0 . . ?
C68A C67A H67B 108.0 . . ?
C66A C67A H67B 108.0 . . ?
H67A C67A H67B 107.2 . . ?
C68B C67B C66B 111(2) . . ?
C68B C67B H67C 109.5 . . ?
C66B C67B H67C 109.5 . . ?
C68B C67B H67D 109.5 . . ?
C66B C67B H67D 109.5 . . ?
H67C C67B H67D 108.1 . . ?
C67A C68A H68A 109.5 . . ?
C67A C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C67A C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C70A C69A N17A 117.3(15) . . ?
C70A C69A H69A 108.0 . . ?
N17A C69A H69A 108.0 . . ?
C70A C69A H69B 108.0 . . ?
N17A C69A H69B 108.0 . . ?
H69A C69A H69B 107.2 . . ?
N17B C69B C70B 116.5(16) . . ?
N17B C69B H69C 108.2 . . ?
C70B C69B H69C 108.2 . . ?
N17B C69B H69D 108.2 . . ?
C70B C69B H69D 108.2 . . ?
H69C C69B H69D 107.3 . . ?
C69A C70A C71A 126.5(18) . . ?
C69A C70A H70A 105.7 . . ?
C71A C70A H70A 105.7 . . ?
C69A C70A H70B 105.7 . . ?
C71A C70A H70B 105.7 . . ?
H70A C70A H70B 106.1 . . ?
C71B C70B C69B 106(2) . . ?
C71B C70B H70C 110.5 . . ?
C69B C70B H70C 110.5 . . ?
C71B C70B H70D 110.5 . . ?
C69B C70B H70D 110.5 . . ?
H70C C70B H70D 108.6 . . ?
C72A C71A C70A 100(2) . . ?
C72A C71A H71A 111.8 . . ?
C70A C71A H71A 111.8 . . ?
C72A C71A H71B 111.8 . . ?
C70A C71A H71B 111.8 . . ?
H71A C71A H71B 109.5 . . ?
C70B C71B C72B 120(2) . . ?
C70B C71B H71C 107.4 . . ?
C72B C71B H71C 107.4 . . ?
C70B C71B H71D 107.4 . . ?
C72B C71B H71D 107.4 . . ?
H71C C71B H71D 106.9 . . ?
C71A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C74A C73A N17A 116.6(16) . . ?
C74A C73A H73A 108.2 . . ?
N17A C73A H73A 108.2 . . ?
C74A C73A H73B 108.2 . . ?
N17A C73A H73B 108.2 . . ?
H73A C73A H73B 107.3 . . ?
C74B C73B N17B 126(2) . . ?
C74B C73B H73C 105.9 . . ?
N17B C73B H73C 105.9 . . ?
C74B C73B H73D 105.9 . . ?
N17B C73B H73D 105.9 . . ?
H73C C73B H73D 106.2 . . ?
C75A C74A C73A 99.0(19) . . ?
C75A C74A H74A 112.0 . . ?
C73A C74A H74A 112.0 . . ?
C75A C74A H74B 112.0 . . ?
C73A C74A H74B 112.0 . . ?
H74A C74A H74B 109.6 . . ?
C73B C74B C75B 126(3) . . ?
C73B C74B H74C 105.8 . . ?
C75B C74B H74C 105.8 . . ?
C73B C74B H74D 105.8 . . ?
C75B C74B H74D 105.8 . . ?
H74C C74B H74D 106.2 . . ?
C76A C75A C74A 97(2) . . ?
C76A C75A H75A 112.3 . . ?
C74A C75A H75A 112.3 . . ?
C76A C75A H75B 112.3 . . ?
C74A C75A H75B 112.3 . . ?
H75A C75A H75B 109.9 . . ?
C76B C75B C74B 110(2) . . ?
C76B C75B H75C 109.6 . . ?
C74B C75B H75C 109.6 . . ?
C76B C75B H75D 109.6 . . ?
C74B C75B H75D 109.6 . . ?
H75C C75B H75D 108.1 . . ?
C75A C76A H76A 109.5 . . ?
C75A C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C75A C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
N17A C77A C78A 118(2) . . ?
N17A C77A H77A 107.9 . . ?
C78A C77A H77A 107.9 . . ?
N17A C77A H77B 107.9 . . ?
C78A C77A H77B 107.9 . . ?
H77A C77A H77B 107.2 . . ?
N17B C77B C78B 120.3(18) . . ?
N17B C77B H77C 107.2 . . ?
C78B C77B H77C 107.2 . . ?
N17B C77B H77D 107.2 . . ?
C78B C77B H77D 107.2 . . ?
H77C C77B H77D 106.9 . . ?
C79A C78A C77A 102.1(17) . . ?
C79A C78A H78A 111.3 . . ?
C77A C78A H78A 111.3 . . ?
C79A C78A H78B 111.3 . . ?
C77A C78A H78B 111.3 . . ?
H78A C78A H78B 109.2 . . ?
C77B C78B C79B 118(2) . . ?
C77B C78B H78C 107.8 . . ?
C79B C78B H78C 107.8 . . ?
C77B C78B H78D 107.8 . . ?
C79B C78B H78D 107.8 . . ?
H78C C78B H78D 107.1 . . ?
C80A C79A C78A 113(2) . . ?
C80A C79A H79A 109.0 . . ?
C78A C79A H79A 109.0 . . ?
C80A C79A H79B 109.0 . . ?
C78A C79A H79B 109.0 . . ?
H79A C79A H79B 107.8 . . ?
C80B C79B C78B 125(2) . . ?
C80B C79B H79C 106.0 . . ?
C78B C79B H79C 106.0 . . ?
C80B C79B H79D 106.0 . . ?
C78B C79B H79D 106.0 . . ?
H79C C79B H79D 106.3 . . ?
C79A C80A H80A 109.5 . . ?
C79A C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C79A C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C79B C80B H80D 109.5 . . ?
C79B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C79B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
O1 C81 H81A 109.5 . . ?
O1 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O1 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C4 N1 C1 107.2(8) . . ?
C4 N1 Dy1 124.6(5) . . ?
C1 N1 Dy1 125.6(7) . . ?
C9 N2 C4 122.4(8) . . ?
C9 N3 C12 109.9(7) . . ?
C9 N3 Dy1 122.6(5) . . ?
C12 N3 Dy1 119.7(6) . . ?
C12 N4 C17 122.2(8) . . ?
C17 N5 C20 105.7(7) . . ?
C17 N5 Dy1 125.7(6) . . ?
C20 N5 Dy1 124.5(5) . . ?
C25 N6 C20 124.0(8) . . ?
C25 N7 C28 106.9(7) . . ?
C25 N7 Dy1 122.5(6) . . ?
C28 N7 Dy1 121.7(6) . . ?
C28 N8 C1 125.7(10) . . ?
C33 N9 C36 105.2(6) . . ?
C33 N9 Dy1 124.1(5) . . ?
C36 N9 Dy1 125.1(5) . . ?
C36 N10 C41 124.4(7) . . ?
C44 N11 C41 106.5(7) . . ?
C44 N11 Dy1 122.3(6) . . ?
C41 N11 Dy1 122.4(6) . . ?
C44 N12 C49 121.0(7) . . ?
C49 N13 C52 105.7(7) . . ?
C49 N13 Dy1 124.0(4) . . ?
C52 N13 Dy1 126.1(6) . . ?
C52 N14 C57 122.9(7) . . ?
C57 N15 C60 108.6(7) . . ?
C57 N15 Dy1 121.7(6) . . ?
C60 N15 Dy1 121.2(5) . . ?
C33 N16 C60 121.9(8) . . ?
C77A N17A C69A 107.1(15) . . ?
C77A N17A C65A 114.3(16) . . ?
C69A N17A C65A 106.0(12) . . ?
C77A N17A C73A 109.7(15) . . ?
C69A N17A C73A 106.3(12) . . ?
C65A N17A C73A 112.9(17) . . ?
C77B N17B C65B 111.7(15) . . ?
C77B N17B C69B 106.3(17) . . ?
C65B N17B C69B 113.8(18) . . ?
C77B N17B C73B 113.2(19) . . ?
C65B N17B C73B 95.9(17) . . ?
C69B N17B C73B 115.9(15) . . ?
C81 O1 H1 109.5 . . ?
N11 Dy1 N3 82.3(2) . . ?
N11 Dy1 N1 143.9(2) . . ?
N3 Dy1 N1 70.6(2) . . ?
N11 Dy1 N13 70.9(2) . . ?
N3 Dy1 N13 145.0(2) . . ?
N1 Dy1 N13 142.5(2) . . ?
N11 Dy1 N9 69.8(2) . . ?
N3 Dy1 N9 81.5(2) . . ?
N1 Dy1 N9 82.7(2) . . ?
N13 Dy1 N9 108.6(2) . . ?
N11 Dy1 N5 81.9(2) . . ?
N3 Dy1 N5 71.1(2) . . ?
N1 Dy1 N5 110.0(2) . . ?
N13 Dy1 N5 82.8(2) . . ?
N9 Dy1 N5 142.92(18) . . ?
N11 Dy1 N7 142.5(3) . . ?
N3 Dy1 N7 109.9(2) . . ?
N1 Dy1 N7 71.4(2) . . ?
N13 Dy1 N7 81.2(2) . . ?
N9 Dy1 N7 145.2(2) . . ?
N5 Dy1 N7 70.0(2) . . ?
N11 Dy1 N15 109.0(2) . . ?
N3 Dy1 N15 142.2(2) . . ?
N1 Dy1 N15 81.4(2) . . ?
N13 Dy1 N15 70.2(2) . . ?
N9 Dy1 N15 70.0(2) . . ?
N5 Dy1 N15 144.5(2) . . ?
N7 Dy1 N15 83.25(19) . . ?
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
C1 N8 1.321(13) . ?
C1 N1 1.385(10) . ?
C1 C2 1.441(16) . ?
C2 C3 1.407(13) . ?
C2 C5 1.413(13) . ?
C3 C8 1.385(12) . ?
C3 C4 1.472(12) . ?
C4 N2 1.331(8) . ?
C4 N1 1.371(10) . ?
C5 C6 1.355(17) . ?
C5 H5A 0.9500 . ?
C6 C7 1.396(17) . ?
C6 H6A 0.9500 . ?
C7 C8 1.366(13) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 N2 1.323(10) . ?
C9 N3 1.363(11) . ?
C9 C10 1.474(10) . ?
C10 C11 1.368(12) . ?
C10 C13 1.398(11) . ?
C11 C16 1.409(9) . ?
C11 C12 1.506(12) . ?
C12 N4 1.280(14) . ?
C12 N3 1.418(12) . ?
C13 C14 1.364(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(12) . ?
C14 H14A 0.9500 . ?
C15 C16 1.385(11) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 N4 1.363(11) . ?
C17 N5 1.380(9) . ?
C17 C18 1.455(13) . ?
C18 C21 1.378(11) . ?
C18 C19 1.412(9) . ?
C19 C24 1.348(13) . ?
C19 C20 1.483(11) . ?
C20 N6 1.354(9) . ?
C20 N5 1.384(10) . ?
C21 C22 1.364(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.416(13) . ?
C22 H22A 0.9500 . ?
C23 C24 1.408(13) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 N6 1.322(12) . ?
C25 N7 1.355(12) . ?
C25 C26 1.466(10) . ?
C26 C27 1.294(16) . ?
C26 C29 1.408(14) . ?
C27 C32 1.434(11) . ?
C27 C28 1.459(16) . ?
C28 N8 1.297(14) . ?
C28 N7 1.452(12) . ?
C29 C30 1.421(13) . ?
C29 H29A 0.9500 . ?
C30 C31 1.378(19) . ?
C30 H30A 0.9500 . ?
C31 C32 1.330(18) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 N16 1.332(8) . ?
C33 N9 1.364(9) . ?
C33 C34 1.442(11) . ?
C34 C35 1.374(10) . ?
C34 C37 1.390(13) . ?
C35 C40 1.402(10) . ?
C35 C36 1.438(12) . ?
C36 N10 1.327(10) . ?
C36 N9 1.425(8) . ?
C37 C38 1.383(12) . ?
C37 H37A 0.9500 . ?
C38 C39 1.362(12) . ?
C38 H38A 0.9500 . ?
C39 C40 1.381(13) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 N10 1.332(12) . ?
C41 N11 1.396(10) . ?
C41 C42 1.496(12) . ?
C42 C43 1.390(11) . ?
C42 C45 1.391(9) . ?
C43 C48 1.397(11) . ?
C43 C44 1.461(9) . ?
C44 N12 1.329(10) . ?
C44 N11 1.350(10) . ?
C45 C46 1.360(11) . ?
C45 H45A 0.9500 . ?
C46 C47 1.382(11) . ?
C46 H46A 0.9500 . ?
C47 C48 1.389(9) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 N13 1.364(10) . ?
C49 N12 1.367(9) . ?
C49 C50 1.496(10) . ?
C50 C51 1.379(12) . ?
C50 C53 1.381(13) . ?
C51 C56 1.396(11) . ?
C51 C52 1.407(13) . ?
C52 N14 1.351(11) . ?
C52 N13 1.390(8) . ?
C53 C54 1.372(12) . ?
C53 H53A 0.9500 . ?
C54 C55 1.376(14) . ?
C54 H54A 0.9500 . ?
C55 C56 1.361(14) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 N15 1.328(11) . ?
C57 N14 1.360(13) . ?
C57 C58 1.451(13) . ?
C58 C59 1.393(13) . ?
C58 C61 1.411(10) . ?
C59 C64 1.384(12) . ?
C59 C60 1.471(10) . ?
C60 N16 1.332(10) . ?
C60 N15 1.378(11) . ?
C61 C62 1.372(14) . ?
C61 H61A 0.9500 . ?
C62 C63 1.357(13) . ?
C62 H62A 0.9500 . ?
C63 C64 1.383(9) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65A C66A 1.55(2) . ?
C65A N17A 1.578(19) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C65B N17B 1.48(2) . ?
C65B C66B 1.65(2) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66A C67A 1.429(19) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C66B C67B 1.49(2) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67A C68A 1.352(17) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C67B C68B 1.33(2) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69A C70A 1.525(19) . ?
C69A N17A 1.533(17) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C69B N17B 1.50(2) . ?
C69B C70B 1.60(2) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C70A C71A 1.57(2) . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C70B C71B 1.45(3) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C71A C72A 1.49(2) . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C71B C72B 1.46(2) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73A C74A 1.53(2) . ?
C73A N17A 1.600(18) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73B C74B 1.48(2) . ?
C73B N17B 1.55(2) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74A C75A 1.52(2) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C74B C75B 1.56(2) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75A C76A 1.49(2) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75B C76B 1.53(2) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77A N17A 1.472(19) . ?
C77A C78A 1.64(2) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C77B N17B 1.458(19) . ?
C77B C78B 1.58(2) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78A C79A 1.53(2) . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C78B C79B 1.60(2) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C79A C80A 1.48(2) . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
C79B C80B 1.57(2) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81 O1 1.454(15) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
N1 Dy1 2.404(6) . ?
N3 Dy1 2.403(6) . ?
N5 Dy1 2.410(7) . ?
N7 Dy1 2.411(6) . ?
N9 Dy1 2.408(7) . ?
N11 Dy1 2.399(7) . ?
N13 Dy1 2.407(7) . ?
N15 Dy1 2.435(7) . ?
O1 H1 0.8400 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N10 0.84 2.14 2.959(8) 165.5 2_554
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
N8 C1 C2 C3 175.3(9) . . . . ?
N1 C1 C2 C3 -2.9(12) . . . . ?
N8 C1 C2 C5 1(2) . . . . ?
N1 C1 C2 C5 -177.3(11) . . . . ?
C5 C2 C3 C8 -1.9(16) . . . . ?
C1 C2 C3 C8 -177.3(10) . . . . ?
C5 C2 C3 C4 176.3(10) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C8 C3 C4 N2 3.5(17) . . . . ?
C2 C3 C4 N2 -174.3(8) . . . . ?
C8 C3 C4 N1 179.2(11) . . . . ?
C2 C3 C4 N1 1.5(10) . . . . ?
C3 C2 C5 C6 2.5(17) . . . . ?
C1 C2 C5 C6 176.5(13) . . . . ?
C2 C5 C6 C7 -3(2) . . . . ?
C5 C6 C7 C8 2(2) . . . . ?
C6 C7 C8 C3 -2(2) . . . . ?
C2 C3 C8 C7 1.4(17) . . . . ?
C4 C3 C8 C7 -176.1(12) . . . . ?
N2 C9 C10 C11 173.2(9) . . . . ?
N3 C9 C10 C11 -2.0(11) . . . . ?
N2 C9 C10 C13 -8.5(16) . . . . ?
N3 C9 C10 C13 176.2(10) . . . . ?
C13 C10 C11 C16 -1.5(15) . . . . ?
C9 C10 C11 C16 177.1(8) . . . . ?
C13 C10 C11 C12 180.0(9) . . . . ?
C9 C10 C11 C12 -1.5(10) . . . . ?
C10 C11 C12 N4 -170.0(10) . . . . ?
C16 C11 C12 N4 11.6(15) . . . . ?
C10 C11 C12 N3 4.3(10) . . . . ?
C16 C11 C12 N3 -174.1(8) . . . . ?
C11 C10 C13 C14 0.7(14) . . . . ?
C9 C10 C13 C14 -177.4(9) . . . . ?
C10 C13 C14 C15 0.7(14) . . . . ?
C13 C14 C15 C16 -1.4(15) . . . . ?
C14 C15 C16 C11 0.6(13) . . . . ?
C10 C11 C16 C15 0.8(13) . . . . ?
C12 C11 C16 C15 179.0(9) . . . . ?
N4 C17 C18 C21 -3.0(17) . . . . ?
N5 C17 C18 C21 178.0(9) . . . . ?
N4 C17 C18 C19 175.8(8) . . . . ?
N5 C17 C18 C19 -3.1(11) . . . . ?
C21 C18 C19 C24 3.0(14) . . . . ?
C17 C18 C19 C24 -176.0(9) . . . . ?
C21 C18 C19 C20 -179.0(8) . . . . ?
C17 C18 C19 C20 2.0(10) . . . . ?
C24 C19 C20 N6 1.9(16) . . . . ?
C18 C19 C20 N6 -175.8(8) . . . . ?
C24 C19 C20 N5 177.3(10) . . . . ?
C18 C19 C20 N5 -0.3(10) . . . . ?
C19 C18 C21 C22 -2.2(13) . . . . ?
C17 C18 C21 C22 176.5(11) . . . . ?
C18 C21 C22 C23 0.2(15) . . . . ?
C21 C22 C23 C24 1.1(18) . . . . ?
C18 C19 C24 C23 -1.6(15) . . . . ?
C20 C19 C24 C23 -178.9(11) . . . . ?
C22 C23 C24 C19 -0.4(17) . . . . ?
N6 C25 C26 C27 170.8(10) . . . . ?
N7 C25 C26 C27 -3.5(12) . . . . ?
N6 C25 C26 C29 -10.0(17) . . . . ?
N7 C25 C26 C29 175.7(11) . . . . ?
C29 C26 C27 C32 -2.1(17) . . . . ?
C25 C26 C27 C32 177.2(8) . . . . ?
C29 C26 C27 C28 179.8(10) . . . . ?
C25 C26 C27 C28 -0.9(12) . . . . ?
C26 C27 C28 N8 -174.4(11) . . . . ?
C32 C27 C28 N8 7.6(17) . . . . ?
C26 C27 C28 N7 4.6(11) . . . . ?
C32 C27 C28 N7 -173.3(9) . . . . ?
C27 C26 C29 C30 0.0(17) . . . . ?
C25 C26 C29 C30 -179.1(10) . . . . ?
C26 C29 C30 C31 0.9(19) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C30 C31 C32 C27 -3(2) . . . . ?
C26 C27 C32 C31 3.4(16) . . . . ?
C28 C27 C32 C31 -178.8(11) . . . . ?
N16 C33 C34 C35 -177.3(8) . . . . ?
N9 C33 C34 C35 3.8(10) . . . . ?
N16 C33 C34 C37 0.3(15) . . . . ?
N9 C33 C34 C37 -178.5(10) . . . . ?
C37 C34 C35 C40 1.4(13) . . . . ?
C33 C34 C35 C40 179.4(8) . . . . ?
C37 C34 C35 C36 -179.9(9) . . . . ?
C33 C34 C35 C36 -2.0(9) . . . . ?
C34 C35 C36 N10 177.1(8) . . . . ?
C40 C35 C36 N10 -4.5(16) . . . . ?
C34 C35 C36 N9 -0.3(9) . . . . ?
C40 C35 C36 N9 178.0(9) . . . . ?
C35 C34 C37 C38 1.2(14) . . . . ?
C33 C34 C37 C38 -176.2(10) . . . . ?
C34 C37 C38 C39 -4.8(16) . . . . ?
C37 C38 C39 C40 6.0(18) . . . . ?
C38 C39 C40 C35 -3.3(16) . . . . ?
C34 C35 C40 C39 -0.5(14) . . . . ?
C36 C35 C40 C39 -178.7(10) . . . . ?
N10 C41 C42 C43 -169.8(9) . . . . ?
N11 C41 C42 C43 3.4(10) . . . . ?
N10 C41 C42 C45 7.9(16) . . . . ?
N11 C41 C42 C45 -178.9(9) . . . . ?
C45 C42 C43 C48 1.3(13) . . . . ?
C41 C42 C43 C48 179.3(8) . . . . ?
C45 C42 C43 C44 -179.3(8) . . . . ?
C41 C42 C43 C44 -1.2(9) . . . . ?
C42 C43 C44 N12 173.9(8) . . . . ?
C48 C43 C44 N12 -6.7(14) . . . . ?
C42 C43 C44 N11 -1.3(10) . . . . ?
C48 C43 C44 N11 178.0(9) . . . . ?
C43 C42 C45 C46 -0.4(13) . . . . ?
C41 C42 C45 C46 -177.8(10) . . . . ?
C42 C45 C46 C47 0.0(14) . . . . ?
C45 C46 C47 C48 -0.5(15) . . . . ?
C46 C47 C48 C43 1.3(13) . . . . ?
C42 C43 C48 C47 -1.7(12) . . . . ?
C44 C43 C48 C47 179.1(9) . . . . ?
N13 C49 C50 C51 1.8(9) . . . . ?
N12 C49 C50 C51 -176.1(8) . . . . ?
N13 C49 C50 C53 177.4(12) . . . . ?
N12 C49 C50 C53 -0.5(16) . . . . ?
C53 C50 C51 C56 2.1(15) . . . . ?
C49 C50 C51 C56 178.3(8) . . . . ?
C53 C50 C51 C52 -176.1(10) . . . . ?
C49 C50 C51 C52 0.1(10) . . . . ?
C50 C51 C52 N14 172.6(8) . . . . ?
C56 C51 C52 N14 -5.3(17) . . . . ?
C50 C51 C52 N13 -1.9(11) . . . . ?
C56 C51 C52 N13 -179.8(9) . . . . ?
C51 C50 C53 C54 -3.2(17) . . . . ?
C49 C50 C53 C54 -178.2(10) . . . . ?
C50 C53 C54 C55 2.3(17) . . . . ?
C53 C54 C55 C56 -0.2(19) . . . . ?
C54 C55 C56 C51 -1.0(18) . . . . ?
C50 C51 C56 C55 0.1(16) . . . . ?
C52 C51 C56 C55 177.9(11) . . . . ?
N15 C57 C58 C59 0.8(11) . . . . ?
N14 C57 C58 C59 -173.4(9) . . . . ?
N15 C57 C58 C61 -175.5(10) . . . . ?
N14 C57 C58 C61 10.3(17) . . . . ?
C61 C58 C59 C64 -2.3(14) . . . . ?
C57 C58 C59 C64 -179.3(9) . . . . ?
C61 C58 C59 C60 178.0(8) . . . . ?
C57 C58 C59 C60 0.9(10) . . . . ?
C64 C59 C60 N16 -5.4(15) . . . . ?
C58 C59 C60 N16 174.2(9) . . . . ?
C64 C59 C60 N15 178.0(10) . . . . ?
C58 C59 C60 N15 -2.4(10) . . . . ?
C59 C58 C61 C62 1.0(13) . . . . ?
C57 C58 C61 C62 177.0(11) . . . . ?
C58 C61 C62 C63 1.1(15) . . . . ?
C61 C62 C63 C64 -2.1(16) . . . . ?
C62 C63 C64 C59 0.8(14) . . . . ?
C58 C59 C64 C63 1.4(14) . . . . ?
C60 C59 C64 C63 -179.0(9) . . . . ?
N17A C65A C66A C67A -175(2) . . . . ?
N17B C65B C66B C67B -176(2) . . . . ?
C65A C66A C67A C68A -161(2) . . . . ?
C65B C66B C67B C68B 158(2) . . . . ?
N17A C69A C70A C71A 92(2) . . . . ?
N17B C69B C70B C71B -172(2) . . . . ?
C69A C70A C71A C72A 172(2) . . . . ?
C69B C70B C71B C72B -156(3) . . . . ?
N17A C73A C74A C75A 177(2) . . . . ?
N17B C73B C74B C75B 63(4) . . . . ?
C73A C74A C75A C76A 179(2) . . . . ?
C73B C74B C75B C76B -178(2) . . . . ?
N17A C77A C78A C79A -173.5(18) . . . . ?
N17B C77B C78B C79B -160(2) . . . . ?
C77A C78A C79A C80A 176.8(18) . . . . ?
C77B C78B C79B C80B 28(4) . . . . ?
N2 C4 N1 C1 172.1(9) . . . . ?
C3 C4 N1 C1 -3.2(10) . . . . ?
N2 C4 N1 Dy1 -25.5(12) . . . . ?
C3 C4 N1 Dy1 159.2(6) . . . . ?
N8 C1 N1 C4 -174.3(10) . . . . ?
C2 C1 N1 C4 3.8(11) . . . . ?
N8 C1 N1 Dy1 23.5(13) . . . . ?
C2 C1 N1 Dy1 -158.4(7) . . . . ?
N3 C9 N2 C4 -0.2(15) . . . . ?
C10 C9 N2 C4 -174.6(8) . . . . ?
N1 C4 N2 C9 -8.3(14) . . . . ?
C3 C4 N2 C9 166.6(9) . . . . ?
N2 C9 N3 C12 -170.0(9) . . . . ?
C10 C9 N3 C12 5.0(10) . . . . ?
N2 C9 N3 Dy1 40.9(13) . . . . ?
C10 C9 N3 Dy1 -144.2(6) . . . . ?
N4 C12 N3 C9 168.2(11) . . . . ?
C11 C12 N3 C9 -5.6(10) . . . . ?
N4 C12 N3 Dy1 -41.7(13) . . . . ?
C11 C12 N3 Dy1 144.5(6) . . . . ?
N3 C12 N4 C17 2.0(17) . . . . ?
C11 C12 N4 C17 174.7(8) . . . . ?
N5 C17 N4 C12 7.5(15) . . . . ?
C18 C17 N4 C12 -171.3(10) . . . . ?
N4 C17 N5 C20 -176.0(9) . . . . ?
C18 C17 N5 C20 2.9(10) . . . . ?
N4 C17 N5 Dy1 26.1(12) . . . . ?
C18 C17 N5 Dy1 -155.1(7) . . . . ?
N6 C20 N5 C17 173.7(8) . . . . ?
C19 C20 N5 C17 -1.5(9) . . . . ?
N6 C20 N5 Dy1 -28.0(11) . . . . ?
C19 C20 N5 Dy1 156.7(6) . . . . ?
N7 C25 N6 C20 -2.4(15) . . . . ?
C26 C25 N6 C20 -175.7(9) . . . . ?
N5 C20 N6 C25 -6.7(14) . . . . ?
C19 C20 N6 C25 168.0(9) . . . . ?
N6 C25 N7 C28 -167.8(9) . . . . ?
C26 C25 N7 C28 6.3(10) . . . . ?
N6 C25 N7 Dy1 44.6(13) . . . . ?
C26 C25 N7 Dy1 -141.3(6) . . . . ?
N8 C28 N7 C25 172.6(10) . . . . ?
C27 C28 N7 C25 -6.5(9) . . . . ?
N8 C28 N7 Dy1 -39.6(13) . . . . ?
C27 C28 N7 Dy1 141.3(6) . . . . ?
N7 C28 N8 C1 -0.6(16) . . . . ?
C27 C28 N8 C1 178.2(10) . . . . ?
N1 C1 N8 C28 10.0(17) . . . . ?
C2 C1 N8 C28 -167.8(11) . . . . ?
N16 C33 N9 C36 177.4(9) . . . . ?
C34 C33 N9 C36 -3.9(10) . . . . ?
N16 C33 N9 Dy1 -27.9(13) . . . . ?
C34 C33 N9 Dy1 150.8(6) . . . . ?
N10 C36 N9 C33 -174.9(8) . . . . ?
C35 C36 N9 C33 2.6(9) . . . . ?
N10 C36 N9 Dy1 30.8(11) . . . . ?
C35 C36 N9 Dy1 -151.7(6) . . . . ?
N9 C36 N10 C41 4.8(14) . . . . ?
C35 C36 N10 C41 -172.2(9) . . . . ?
N11 C41 N10 C36 2.0(15) . . . . ?
C42 C41 N10 C36 174.0(8) . . . . ?
N12 C44 N11 C41 -171.3(9) . . . . ?
C43 C44 N11 C41 3.4(10) . . . . ?
N12 C44 N11 Dy1 40.6(13) . . . . ?
C43 C44 N11 Dy1 -144.7(6) . . . . ?
N10 C41 N11 C44 168.7(10) . . . . ?
C42 C41 N11 C44 -4.2(10) . . . . ?
N10 C41 N11 Dy1 -43.2(12) . . . . ?
C42 C41 N11 Dy1 143.9(6) . . . . ?
N11 C44 N12 C49 0.0(15) . . . . ?
C43 C44 N12 C49 -174.3(7) . . . . ?
N13 C49 N12 C44 -7.5(13) . . . . ?
C50 C49 N12 C44 169.9(8) . . . . ?
N12 C49 N13 C52 174.9(8) . . . . ?
C50 C49 N13 C52 -2.8(9) . . . . ?
N12 C49 N13 Dy1 -27.1(11) . . . . ?
C50 C49 N13 Dy1 155.2(5) . . . . ?
N14 C52 N13 C49 -171.5(8) . . . . ?
C51 C52 N13 C49 2.9(10) . . . . ?
N14 C52 N13 Dy1 31.0(12) . . . . ?
C51 C52 N13 Dy1 -154.5(6) . . . . ?
N13 C52 N14 C57 5.1(14) . . . . ?
C51 C52 N14 C57 -168.7(10) . . . . ?
N15 C57 N14 C52 1.2(16) . . . . ?
C58 C57 N14 C52 174.2(8) . . . . ?
N14 C57 N15 C60 171.1(10) . . . . ?
C58 C57 N15 C60 -2.4(11) . . . . ?
N14 C57 N15 Dy1 -40.6(14) . . . . ?
C58 C57 N15 Dy1 146.0(6) . . . . ?
N16 C60 N15 C57 -173.5(9) . . . . ?
C59 C60 N15 C57 2.9(10) . . . . ?
N16 C60 N15 Dy1 38.0(12) . . . . ?
C59 C60 N15 Dy1 -145.6(5) . . . . ?
N9 C33 N16 C60 -11.7(15) . . . . ?
C34 C33 N16 C60 169.7(8) . . . . ?
N15 C60 N16 C33 5.4(14) . . . . ?
C59 C60 N16 C33 -170.5(9) . . . . ?
C78A C77A N17A C69A 81(2) . . . . ?
C78A C77A N17A C65A -36(3) . . . . ?
C78A C77A N17A C73A -163.8(19) . . . . ?
C70A C69A N17A C77A 63(2) . . . . ?
C70A C69A N17A C65A -174.4(19) . . . . ?
C70A C69A N17A C73A -54(2) . . . . ?
C66A C65A N17A C77A -54(3) . . . . ?
C66A C65A N17A C69A -171.4(19) . . . . ?
C66A C65A N17A C73A 73(2) . . . . ?
C74A C73A N17A C77A -178.7(19) . . . . ?
C74A C73A N17A C69A -63(2) . . . . ?
C74A C73A N17A C65A 53(2) . . . . ?
C78B C77B N17B C65B -56(3) . . . . ?
C78B C77B N17B C69B 69(3) . . . . ?
C78B C77B N17B C73B -163(3) . . . . ?
C66B C65B N17B C77B -61(3) . . . . ?
C66B C65B N17B C69B 179(2) . . . . ?
C66B C65B N17B C73B 57(2) . . . . ?
C70B C69B N17B C77B 62(2) . . . . ?
C70B C69B N17B C65B -174.1(18) . . . . ?
C70B C69B N17B C73B -64(3) . . . . ?
C74B C73B N17B C77B -164(3) . . . . ?
C74B C73B N17B C65B 80(3) . . . . ?
C74B C73B N17B C69B -40(4) . . . . ?
C44 N11 Dy1 N3 109.2(6) . . . . ?
C41 N11 Dy1 N3 -34.0(7) . . . . ?
C44 N11 Dy1 N1 150.3(6) . . . . ?
C41 N11 Dy1 N1 7.2(9) . . . . ?
C44 N11 Dy1 N13 -47.9(6) . . . . ?
C41 N11 Dy1 N13 169.0(7) . . . . ?
C44 N11 Dy1 N9 -167.1(7) . . . . ?
C41 N11 Dy1 N9 49.8(7) . . . . ?
C44 N11 Dy1 N5 37.2(6) . . . . ?
C41 N11 Dy1 N5 -105.9(7) . . . . ?
C44 N11 Dy1 N7 -3.8(8) . . . . ?
C41 N11 Dy1 N7 -146.9(6) . . . . ?
C44 N11 Dy1 N15 -108.0(6) . . . . ?
C41 N11 Dy1 N15 108.9(7) . . . . ?
C9 N3 Dy1 N11 108.4(7) . . . . ?
C12 N3 Dy1 N11 -37.8(6) . . . . ?
C9 N3 Dy1 N1 -47.4(7) . . . . ?
C12 N3 Dy1 N1 166.4(7) . . . . ?
C9 N3 Dy1 N13 148.3(6) . . . . ?
C12 N3 Dy1 N13 2.1(8) . . . . ?
C9 N3 Dy1 N9 37.8(7) . . . . ?
C12 N3 Dy1 N9 -108.4(6) . . . . ?
C9 N3 Dy1 N5 -167.6(7) . . . . ?
C12 N3 Dy1 N5 46.2(6) . . . . ?
C9 N3 Dy1 N7 -108.2(7) . . . . ?
C12 N3 Dy1 N7 105.6(6) . . . . ?
C9 N3 Dy1 N15 -2.9(9) . . . . ?
C12 N3 Dy1 N15 -149.1(6) . . . . ?
C4 N1 Dy1 N11 -2.9(8) . . . . ?
C1 N1 Dy1 N11 156.3(7) . . . . ?
C4 N1 Dy1 N3 40.8(6) . . . . ?
C1 N1 Dy1 N3 -160.0(7) . . . . ?
C4 N1 Dy1 N13 -153.9(6) . . . . ?
C1 N1 Dy1 N13 5.3(9) . . . . ?
C4 N1 Dy1 N9 -42.7(6) . . . . ?
C1 N1 Dy1 N9 116.5(7) . . . . ?
C4 N1 Dy1 N5 101.3(6) . . . . ?
C1 N1 Dy1 N5 -99.5(7) . . . . ?
C4 N1 Dy1 N7 160.8(7) . . . . ?
C1 N1 Dy1 N7 -40.0(7) . . . . ?
C4 N1 Dy1 N15 -113.4(6) . . . . ?
C1 N1 Dy1 N15 45.7(7) . . . . ?
C49 N13 Dy1 N11 42.1(6) . . . . ?
C52 N13 Dy1 N11 -164.3(7) . . . . ?
C49 N13 Dy1 N3 -0.2(8) . . . . ?
C52 N13 Dy1 N3 153.4(6) . . . . ?
C49 N13 Dy1 N1 -155.4(5) . . . . ?
C52 N13 Dy1 N1 -1.8(9) . . . . ?
C49 N13 Dy1 N9 101.9(6) . . . . ?
C52 N13 Dy1 N9 -104.5(7) . . . . ?
C49 N13 Dy1 N5 -41.8(6) . . . . ?
C52 N13 Dy1 N5 111.8(7) . . . . ?
C49 N13 Dy1 N7 -112.5(6) . . . . ?
C52 N13 Dy1 N7 41.1(7) . . . . ?
C49 N13 Dy1 N15 161.5(7) . . . . ?
C52 N13 Dy1 N15 -44.9(6) . . . . ?
C33 N9 Dy1 N11 165.1(7) . . . . ?
C36 N9 Dy1 N11 -45.2(6) . . . . ?
C33 N9 Dy1 N3 -110.0(7) . . . . ?
C36 N9 Dy1 N3 39.7(6) . . . . ?
C33 N9 Dy1 N1 -38.6(6) . . . . ?
C36 N9 Dy1 N1 111.1(6) . . . . ?
C33 N9 Dy1 N13 104.6(6) . . . . ?
C36 N9 Dy1 N13 -105.7(6) . . . . ?
C33 N9 Dy1 N5 -152.3(6) . . . . ?
C36 N9 Dy1 N5 -2.6(9) . . . . ?
C33 N9 Dy1 N7 2.9(8) . . . . ?
C36 N9 Dy1 N7 152.7(5) . . . . ?
C33 N9 Dy1 N15 44.8(6) . . . . ?
C36 N9 Dy1 N15 -165.4(7) . . . . ?
C17 N5 Dy1 N11 42.4(7) . . . . ?
C20 N5 Dy1 N11 -111.5(7) . . . . ?
C17 N5 Dy1 N3 -42.2(7) . . . . ?
C20 N5 Dy1 N3 163.9(7) . . . . ?
C17 N5 Dy1 N1 -102.3(7) . . . . ?
C20 N5 Dy1 N1 103.7(6) . . . . ?
C17 N5 Dy1 N13 114.1(7) . . . . ?
C20 N5 Dy1 N13 -39.9(6) . . . . ?
C17 N5 Dy1 N9 2.6(10) . . . . ?
C20 N5 Dy1 N9 -151.4(5) . . . . ?
C17 N5 Dy1 N7 -162.7(7) . . . . ?
C20 N5 Dy1 N7 43.3(6) . . . . ?
C17 N5 Dy1 N15 154.0(6) . . . . ?
C20 N5 Dy1 N15 0.0(9) . . . . ?
C25 N7 Dy1 N11 -7.1(8) . . . . ?
C28 N7 Dy1 N11 -150.0(7) . . . . ?
C25 N7 Dy1 N3 -111.0(6) . . . . ?
C28 N7 Dy1 N3 106.1(7) . . . . ?
C25 N7 Dy1 N1 -171.3(7) . . . . ?
C28 N7 Dy1 N1 45.8(7) . . . . ?
C25 N7 Dy1 N13 34.6(6) . . . . ?
C28 N7 Dy1 N13 -108.3(7) . . . . ?
C25 N7 Dy1 N9 144.7(6) . . . . ?
C28 N7 Dy1 N9 1.8(9) . . . . ?
C25 N7 Dy1 N5 -50.8(6) . . . . ?
C28 N7 Dy1 N5 166.3(7) . . . . ?
C25 N7 Dy1 N15 105.5(7) . . . . ?
C28 N7 Dy1 N15 -37.3(7) . . . . ?
C57 N15 Dy1 N11 108.1(8) . . . . ?
C60 N15 Dy1 N11 -107.5(6) . . . . ?
C57 N15 Dy1 N3 -149.6(8) . . . . ?
C60 N15 Dy1 N3 -5.1(8) . . . . ?
C57 N15 Dy1 N1 -107.6(8) . . . . ?
C60 N15 Dy1 N1 36.8(6) . . . . ?
C57 N15 Dy1 N13 47.5(8) . . . . ?
C60 N15 Dy1 N13 -168.0(7) . . . . ?
C57 N15 Dy1 N9 167.1(8) . . . . ?
C60 N15 Dy1 N9 -48.5(6) . . . . ?
C57 N15 Dy1 N5 5.0(10) . . . . ?
C60 N15 Dy1 N5 149.4(6) . . . . ?
C57 N15 Dy1 N7 -35.5(8) . . . . ?
C60 N15 Dy1 N7 108.9(6) . . . . ?
