#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:33:22 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/78/1567884.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_1567884
loop_
_publ_author_name
'Zhang, Ben'
'Cheng, Zhijie'
'Wu, Yingying'
'Chen, Lei'
'Jing, Rong'
'Cai, Xingwei'
'Jiang, Chunhui'
'Zhang, Yi-Quan'
'Yuan, Aihua'
'Cui, Hui-Hui'
'Li, Zhao-Yang'
_publ_section_title
;
 Pseudo-mono-axial ligand fields that support high energy barriers in
 triangular dodecahedral Dy(iii) single-ion magnets.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              13231
_journal_page_last               13240
_journal_paper_doi               10.1039/d2sc03182e
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C86 H78 B2 Cl2 Dy N7 O'
_chemical_formula_weight         1480.57
_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   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-04-12 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                91.2700(10)
_cell_angle_beta                 97.2790(10)
_cell_angle_gamma                111.8680(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0388(2)
_cell_length_b                   14.4810(2)
_cell_length_c                   21.4518(3)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.179
_cell_measurement_theta_min      2.497
_cell_volume                     4003.23(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59576
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.496
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.8502
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         18235
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0470
_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)+(0.0494P)²+2.2866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14016
_reflns_number_total             18235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03182e2.cif
_cod_data_source_block           Dy(BPA-TPA)(PhO)
_cod_depositor_comments
'Adding full bibliography for 1567883--1567885.cif.'
_cod_database_code               1567884
_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. 
;
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.850
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 0.34470(2) 0.24355(2) 0.26260(2) 0.03363(6) Uani 1 1 d . . . . .
Cl1 Cl 0.9377(3) 0.6017(3) 0.21129(17) 0.1019(10) Uani 0.5 1 d D U P . .
Cl2 Cl 0.7632(4) 0.4189(4) 0.1668(2) 0.1537(19) Uani 0.5 1 d D U P . .
Cl3 Cl 0.2843(7) 0.8100(7) 0.2078(3) 0.230(3) Uani 0.5 1 d D U P . .
Cl4 Cl 0.2394(5) 0.8738(5) 0.0892(3) 0.187(2) Uani 0.5 1 d D U P . .
N1 N 0.2482(3) 0.3570(3) 0.23823(16) 0.0471(8) Uani 1 1 d . . . . .
N2 N 0.4190(2) 0.3520(2) 0.17391(14) 0.0432(8) Uani 1 1 d . . . . .
N3 N 0.2199(2) 0.1940(2) 0.15410(14) 0.0399(8) Uani 1 1 d . . . . .
N4 N 0.2307(2) 0.0618(2) 0.24655(14) 0.0388(7) Uani 1 1 d . . . . .
N5 N 0.3819(2) 0.1456(2) 0.35336(14) 0.0396(8) Uani 1 1 d . . . . .
N6 N 0.4745(2) 0.1704(3) 0.24317(16) 0.0457(8) Uani 1 1 d . . . . .
N7 N 0.2281(3) 0.2201(3) 0.34720(16) 0.0481(9) Uani 1 1 d . . . . .
O1 O 0.4575(2) 0.3616(2) 0.32033(12) 0.0467(7) Uani 1 1 d . . . . .
B1 B 0.8131(3) 0.2002(3) 0.4889(2) 0.0409(10) Uani 1 1 d . . . . .
B2 B 0.7159(4) 0.8554(4) 0.1073(2) 0.0455(11) Uani 1 1 d . . . . .
C1 C 0.4915(3) 0.1572(3) 0.35555(19) 0.0483(11) Uani 1 1 d . . . . .
H1A H 0.507160 0.114100 0.385728 0.058 Uiso 1 1 calc R U . . .
H1B H 0.536355 0.225585 0.369426 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5122(3) 0.1312(3) 0.2921(2) 0.0479(10) Uani 1 1 d . . . . .
C3 C 0.5691(4) 0.0732(4) 0.2842(3) 0.0696(14) Uani 1 1 d . . . . .
H3 H 0.592552 0.045224 0.318470 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5907(5) 0.0571(5) 0.2256(4) 0.0891(19) Uani 1 1 d . . . . .
H4 H 0.629158 0.018272 0.219488 0.107 Uiso 1 1 calc R U . . .
C5 C 0.5549(5) 0.0991(5) 0.1758(3) 0.0823(17) Uani 1 1 d . . . . .
H5 H 0.569533 0.089790 0.135584 0.099 Uiso 1 1 calc R U . . .
C6 C 0.4971(4) 0.1549(4) 0.1860(2) 0.0596(12) Uani 1 1 d . . . . .
H6 H 0.472732 0.182985 0.152103 0.072 Uiso 1 1 calc R U . . .
C7 C 0.5001(3) 0.4390(3) 0.1888(2) 0.0536(12) Uani 1 1 d . . . . .
H7 H 0.545248 0.445427 0.225759 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5195(4) 0.5178(3) 0.1527(2) 0.0657(14) Uani 1 1 d . . . . .
H8 H 0.578293 0.575584 0.163766 0.079 Uiso 1 1 calc R U . . .
C9 C 0.4514(4) 0.5111(3) 0.0998(2) 0.0681(14) Uani 1 1 d . . . . .
H9 H 0.461497 0.565433 0.075439 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3679(4) 0.4234(3) 0.0829(2) 0.0549(11) Uani 1 1 d . . . . .
H10 H 0.320967 0.417059 0.046827 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3549(3) 0.3447(3) 0.12045(18) 0.0412(9) Uani 1 1 d . . . . .
C12 C 0.2723(3) 0.2433(3) 0.10093(18) 0.0474(11) Uani 1 1 d . . . . .
H12A H 0.220768 0.249849 0.068524 0.057 Uiso 1 1 calc R U . . .
H12B H 0.303278 0.201301 0.082837 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1336(3) 0.2249(4) 0.1628(2) 0.0540(12) Uani 1 1 d . . . . .
H13A H 0.090013 0.179520 0.189548 0.065 Uiso 1 1 calc R U . . .
H13B H 0.091803 0.219120 0.122176 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1675(3) 0.3291(3) 0.1914(2) 0.0510(11) Uani 1 1 d . . . . .
C15 C 0.1164(4) 0.3908(5) 0.1736(3) 0.0801(17) Uani 1 1 d . . . . .
H15 H 0.061814 0.370273 0.140443 0.096 Uiso 1 1 calc R U . . .
C16 C 0.1462(5) 0.4828(5) 0.2051(4) 0.104(2) Uani 1 1 d . . . . .
H16 H 0.112206 0.525420 0.193670 0.125 Uiso 1 1 calc R U . . .
C17 C 0.2274(5) 0.5110(5) 0.2538(4) 0.097(2) Uani 1 1 d . . . . .
H17 H 0.248085 0.572241 0.276700 0.116 Uiso 1 1 calc R U . . .
C18 C 0.2775(4) 0.4471(4) 0.2679(3) 0.0678(14) Uani 1 1 d . . . . .
H18 H 0.334314 0.467618 0.299652 0.081 Uiso 1 1 calc R U . . .
C19 C 0.1768(3) 0.0844(3) 0.13873(19) 0.0508(11) Uani 1 1 d . . . . .
H19A H 0.225807 0.065873 0.118571 0.061 Uiso 1 1 calc R U . . .
H19B H 0.113121 0.065858 0.109251 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1549(3) 0.0287(3) 0.19639(19) 0.0474(10) Uani 1 1 d . . . . .
C21 C 0.0659(4) -0.0537(4) 0.1974(2) 0.0732(17) Uani 1 1 d . . . . .
H21 H 0.014037 -0.074461 0.162699 0.088 Uiso 1 1 calc R U . . .
C22 C 0.0554(4) -0.1050(4) 0.2512(3) 0.086(2) Uani 1 1 d . . . . .
H22 H -0.005445 -0.159292 0.253834 0.103 Uiso 1 1 calc R U . . .
C23 C 0.1347(3) -0.0758(3) 0.3008(2) 0.0612(14) Uani 1 1 d . . . . .
H23 H 0.130114 -0.112152 0.336222 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2213(3) 0.0085(3) 0.29696(18) 0.0416(9) Uani 1 1 d . . . . .
C25 C 0.3131(3) 0.0378(3) 0.3479(2) 0.0481(10) Uani 1 1 d . . . . .
H25A H 0.288205 0.020684 0.387906 0.058 Uiso 1 1 calc R U . . .
H25B H 0.354014 -0.001355 0.340175 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3701(3) 0.1964(3) 0.41090(18) 0.0497(11) Uani 1 1 d . . . . .
H26A H 0.423755 0.262795 0.418015 0.060 Uiso 1 1 calc R U . . .
H26B H 0.378161 0.159428 0.447012 0.060 Uiso 1 1 calc R U . . .
C27 C 0.2660(3) 0.2036(3) 0.40444(19) 0.0462(10) Uani 1 1 d . . . . .
C28 C 0.2130(4) 0.1963(4) 0.4557(2) 0.0664(14) Uani 1 1 d . . . . .
H28 H 0.240032 0.183581 0.494974 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1198(5) 0.2082(4) 0.4471(3) 0.0791(17) Uani 1 1 d . . . . .
H29 H 0.084375 0.205914 0.481214 0.095 Uiso 1 1 calc R U . . .
C30 C 0.1350(3) 0.2285(4) 0.3413(2) 0.0587(12) Uani 1 1 d . . . . .
H30 H 0.106878 0.238627 0.301609 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5382(3) 0.4294(3) 0.35763(18) 0.0420(10) Uani 1 1 d . . . . .
C32 C 0.6399(3) 0.4379(3) 0.3532(2) 0.0537(11) Uani 1 1 d . . . . .
H32 H 0.651137 0.395726 0.324203 0.064 Uiso 1 1 calc R U . . .
C33 C 0.7228(4) 0.5072(4) 0.3908(2) 0.0663(14) Uani 1 1 d . . . . .
H33 H 0.789679 0.511520 0.387302 0.080 Uiso 1 1 calc R U . . .
C34 C 0.7081(5) 0.5698(4) 0.4333(3) 0.0826(19) Uani 1 1 d . . . . .
H34 H 0.764835 0.617328 0.458495 0.099 Uiso 1 1 calc R U . . .
C35 C 0.6088(5) 0.5628(4) 0.4391(2) 0.0729(15) Uani 1 1 d . . . . .
H35 H 0.598791 0.605488 0.468288 0.088 Uiso 1 1 calc R U . . .
C36 C 0.5239(4) 0.4922(3) 0.4014(2) 0.0534(11) Uani 1 1 d . . . . .
H36 H 0.457130 0.487259 0.405844 0.064 Uiso 1 1 calc R U . . .
C37 C 0.9041(3) 0.1827(3) 0.53894(18) 0.0394(9) Uani 1 1 d . . . . .
C38 C 0.9235(3) 0.0948(3) 0.53882(19) 0.0471(10) Uani 1 1 d . . . . .
H38 H 0.879253 0.040786 0.511571 0.057 Uiso 1 1 calc R U . . .
C39 C 1.0050(4) 0.0840(4) 0.5771(2) 0.0605(12) Uani 1 1 d . . . . .
H39 H 1.015058 0.024101 0.575076 0.073 Uiso 1 1 calc R U . . .
C40 C 1.0715(4) 0.1627(4) 0.6184(2) 0.0655(14) Uani 1 1 d . . . . .
H40 H 1.128023 0.157150 0.643365 0.079 Uiso 1 1 calc R U . . .
C41 C 1.0529(3) 0.2492(4) 0.6221(2) 0.0559(12) Uani 1 1 d . . . . .
H41 H 1.096063 0.302047 0.650541 0.067 Uiso 1 1 calc R U . . .
C42 C 0.9703(3) 0.2578(3) 0.5837(2) 0.0473(10) Uani 1 1 d . . . . .
H42 H 0.958261 0.316389 0.587990 0.057 Uiso 1 1 calc R U . . .
C43 C 0.8673(3) 0.2798(3) 0.4378(2) 0.0479(10) Uani 1 1 d . . . . .
C44 C 0.9581(4) 0.3649(3) 0.4535(2) 0.0613(13) Uani 1 1 d . . . . .
H44 H 0.991126 0.376284 0.494940 0.074 Uiso 1 1 calc R U . . .
C45 C 1.0014(5) 0.4330(4) 0.4110(3) 0.0782(16) Uani 1 1 d . . . . .
H45 H 1.061266 0.488801 0.424363 0.094 Uiso 1 1 calc R U . . .
C46 C 0.9574(6) 0.4188(5) 0.3505(3) 0.095(2) Uani 1 1 d . . . . .
H46 H 0.987874 0.463493 0.321580 0.114 Uiso 1 1 calc R U . . .
C47 C 0.8664(6) 0.3372(5) 0.3312(3) 0.0888(19) Uani 1 1 d . . . . .
H47 H 0.834763 0.327456 0.289477 0.107 Uiso 1 1 calc R U . . .
C48 C 0.7455(3) 0.2471(3) 0.52779(19) 0.0407(9) Uani 1 1 d . . . . .
C49 C 0.6996(4) 0.3104(4) 0.5013(2) 0.0574(12) Uani 1 1 d . . . . .
H49 H 0.709895 0.328918 0.460724 0.069 Uiso 1 1 calc R U . . .
C50 C 0.6400(4) 0.3465(4) 0.5327(3) 0.0718(15) Uani 1 1 d . . . . .
H50 H 0.611027 0.388525 0.513107 0.086 Uiso 1 1 calc R U . . .
C51 C 0.6225(4) 0.3211(4) 0.5931(3) 0.0638(13) Uani 1 1 d . . . . .
H51 H 0.582205 0.345787 0.614397 0.077 Uiso 1 1 calc R U . . .
C52 C 0.6652(4) 0.2595(4) 0.6208(2) 0.0581(12) Uani 1 1 d . . . . .
H52 H 0.653643 0.241019 0.661310 0.070 Uiso 1 1 calc R U . . .
C53 C 0.7257(3) 0.2241(3) 0.5891(2) 0.0485(10) Uani 1 1 d . . . . .
H53 H 0.754895 0.182763 0.609421 0.058 Uiso 1 1 calc R U . . .
C54 C 0.7381(3) 0.0915(3) 0.45322(18) 0.0420(9) Uani 1 1 d . . . . .
C55 C 0.7709(3) 0.0455(3) 0.4066(2) 0.0472(10) Uani 1 1 d . . . . .
H55 H 0.834643 0.080681 0.393728 0.057 Uiso 1 1 calc R U . . .
C56 C 0.7136(3) -0.0487(4) 0.3789(2) 0.0548(11) Uani 1 1 d . . . . .
H56 H 0.739126 -0.075804 0.348309 0.066 Uiso 1 1 calc R U . . .
C57 C 0.6179(4) -0.1037(4) 0.3963(2) 0.0579(12) Uani 1 1 d . . . . .
H57 H 0.578769 -0.167432 0.377676 0.069 Uiso 1 1 calc R U . . .
C58 C 0.5821(3) -0.0623(3) 0.4416(2) 0.0556(12) Uani 1 1 d . . . . .
H58 H 0.518225 -0.098393 0.454041 0.067 Uiso 1 1 calc R U . . .
C59 C 0.6407(3) 0.0335(3) 0.46915(19) 0.0470(10) Uani 1 1 d . . . . .
H59 H 0.614197 0.060142 0.499373 0.056 Uiso 1 1 calc R U . . .
C60 C 0.8006(3) 0.8199(3) 0.07820(19) 0.0461(10) Uani 1 1 d . . . . .
C61 C 0.7959(4) 0.7215(4) 0.0764(2) 0.0603(12) Uani 1 1 d . . . . .
H61 H 0.742349 0.673636 0.093066 0.072 Uiso 1 1 calc R U . . .
C62 C 0.8668(5) 0.6921(5) 0.0511(3) 0.0767(16) Uani 1 1 d . . . . .
H62 H 0.860255 0.625760 0.051276 0.092 Uiso 1 1 calc R U . . .
C63 C 0.9474(4) 0.7608(5) 0.0256(3) 0.0755(16) Uani 1 1 d . . . . .
H63 H 0.996157 0.741864 0.009085 0.091 Uiso 1 1 calc R U . . .
C64 C 0.9537(4) 0.8565(5) 0.0251(2) 0.0637(14) Uani 1 1 d . . . . .
H64 H 1.006350 0.903251 0.007175 0.076 Uiso 1 1 calc R U . . .
C65 C 0.8832(3) 0.8855(4) 0.0509(2) 0.0524(11) Uani 1 1 d . . . . .
H65 H 0.890839 0.952073 0.050098 0.063 Uiso 1 1 calc R U . . .
C66 C 0.7711(3) 0.9755(3) 0.1303(2) 0.0548(11) Uani 1 1 d . . . . .
C67 C 0.8137(4) 1.0106(4) 0.1919(3) 0.0689(14) Uani 1 1 d . . . . .
H67 H 0.811642 0.964089 0.221437 0.083 Uiso 1 1 calc R U . . .
C68 C 0.8594(4) 1.1112(5) 0.2124(4) 0.100(2) Uani 1 1 d . . . . .
H68 H 0.886710 1.130682 0.254566 0.120 Uiso 1 1 calc R U . . .
C69 C 0.8638(5) 1.1809(5) 0.1701(6) 0.115(3) Uani 1 1 d . . . . .
H69 H 0.892739 1.248379 0.183633 0.138 Uiso 1 1 calc R U . . .
C70 C 0.8257(5) 1.1520(5) 0.1077(5) 0.101(2) Uani 1 1 d . . . . .
H70 H 0.830064 1.199366 0.078503 0.121 Uiso 1 1 calc R U . . .
C71 C 0.7798(4) 1.0496(4) 0.0885(3) 0.0805(17) Uani 1 1 d . . . . .
H71 H 0.754289 1.030565 0.046086 0.097 Uiso 1 1 calc R U . . .
C72 C 0.6122(3) 0.8302(3) 0.05362(18) 0.0433(9) Uani 1 1 d . . . . .
C73 C 0.5520(4) 0.8881(4) 0.0474(3) 0.0669(14) Uani 1 1 d . . . . .
H73 H 0.574178 0.947914 0.072053 0.080 Uiso 1 1 calc R U . . .
C74 C 0.4598(4) 0.8600(5) 0.0056(3) 0.0774(16) Uani 1 1 d . . . . .
H74 H 0.422046 0.900978 0.003107 0.093 Uiso 1 1 calc R U . . .
C75 C 0.4245(4) 0.7737(5) -0.0313(3) 0.0727(16) Uani 1 1 d . . . . .
H75 H 0.363364 0.755862 -0.059388 0.087 Uiso 1 1 calc R U . . .
C76 C 0.4792(4) 0.7132(4) -0.0269(2) 0.0644(14) Uani 1 1 d . . . . .
H76 H 0.454657 0.652918 -0.051334 0.077 Uiso 1 1 calc R U . . .
C77 C 0.5728(3) 0.7421(3) 0.0145(2) 0.0521(11) Uani 1 1 d . . . . .
H77 H 0.610144 0.700724 0.016009 0.063 Uiso 1 1 calc R U . . .
C78 C 0.6748(3) 0.7943(3) 0.16869(19) 0.0449(10) Uani 1 1 d . . . . .
C79 C 0.5772(4) 0.7800(4) 0.1855(2) 0.0584(12) Uani 1 1 d . . . . .
H79 H 0.533122 0.801996 0.159395 0.070 Uiso 1 1 calc R U . . .
C80 C 0.5434(4) 0.7347(4) 0.2392(2) 0.0716(15) Uani 1 1 d . . . . .
H80 H 0.478658 0.728201 0.248958 0.086 Uiso 1 1 calc R U . . .
C81 C 0.6050(5) 0.6998(4) 0.2776(2) 0.0694(15) Uani 1 1 d . . . . .
H81 H 0.581821 0.668049 0.313090 0.083 Uiso 1 1 calc R U . . .
C82 C 0.7004(4) 0.7115(4) 0.2640(2) 0.0667(14) Uani 1 1 d . . . . .
H82 H 0.742694 0.687698 0.290279 0.080 Uiso 1 1 calc R U . . .
C83 C 0.7350(4) 0.7586(3) 0.2111(2) 0.0590(13) Uani 1 1 d . . . . .
H83 H 0.801327 0.766913 0.203408 0.071 Uiso 1 1 calc R U . . .
C84 C 0.0794(4) 0.2231(4) 0.3897(3) 0.0670(14) Uani 1 1 d . . . . .
H84 H 0.015459 0.229445 0.383264 0.080 Uiso 1 1 calc R U . . .
C85 C 0.8228(4) 0.2698(4) 0.3748(2) 0.0654(13) Uani 1 1 d . . . . .
H85 H 0.761182 0.215857 0.361335 0.079 Uiso 1 1 calc R U . . .
C86 C 0.8120(7) 0.5260(7) 0.2144(5) 0.098(3) Uani 0.5 1 d D U P . .
H86A H 0.806124 0.508522 0.257499 0.118 Uiso 0.5 1 calc R U P . .
H86B H 0.768824 0.563978 0.203921 0.118 Uiso 0.5 1 calc R U P . .
C87 C 0.3099(16) 0.824(2) 0.1356(6) 0.214(6) Uani 0.5 1 d D U P . .
H87A H 0.299689 0.759408 0.116184 0.257 Uiso 0.5 1 calc R U P . .
H87B H 0.382585 0.866209 0.137187 0.257 Uiso 0.5 1 calc R U P . .
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'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 '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 N6 91.50(11) . . ?
O1 Dy1 N4 148.94(10) . . ?
N6 Dy1 N4 79.59(11) . . ?
O1 Dy1 N1 87.78(11) . . ?
N6 Dy1 N1 152.94(12) . . ?
N4 Dy1 N1 113.41(11) . . ?
O1 Dy1 N7 88.36(11) . . ?
N6 Dy1 N7 132.22(11) . . ?
N4 Dy1 N7 76.55(11) . . ?
N1 Dy1 N7 74.82(11) . . ?
O1 Dy1 N5 81.25(10) . . ?
N6 Dy1 N5 67.60(11) . . ?
N4 Dy1 N5 67.81(9) . . ?
N1 Dy1 N5 138.65(11) . . ?
N7 Dy1 N5 65.18(11) . . ?
O1 Dy1 N2 83.16(10) . . ?
N6 Dy1 N2 82.46(11) . . ?
N4 Dy1 N2 124.32(10) . . ?
N1 Dy1 N2 70.59(11) . . ?
N7 Dy1 N2 144.61(12) . . ?
N5 Dy1 N2 145.65(10) . . ?
O1 Dy1 N3 144.70(10) . . ?
N6 Dy1 N3 101.26(11) . . ?
N4 Dy1 N3 66.30(9) . . ?
N1 Dy1 N3 66.13(11) . . ?
N7 Dy1 N3 105.94(10) . . ?
N5 Dy1 N3 134.04(10) . . ?
N2 Dy1 N3 66.38(9) . . ?
C18 N1 C14 118.0(4) . . ?
C18 N1 Dy1 122.3(3) . . ?
C14 N1 Dy1 119.6(3) . . ?
C11 N2 C7 117.2(3) . . ?
C11 N2 Dy1 117.9(2) . . ?
C7 N2 Dy1 119.1(3) . . ?
C13 N3 C19 108.1(3) . . ?
C13 N3 C12 110.6(3) . . ?
C19 N3 C12 108.5(3) . . ?
C13 N3 Dy1 105.7(2) . . ?
C19 N3 Dy1 111.4(2) . . ?
C12 N3 Dy1 112.5(2) . . ?
C24 N4 C20 118.6(3) . . ?
C24 N4 Dy1 117.6(2) . . ?
C20 N4 Dy1 119.6(2) . . ?
C1 N5 C26 109.5(3) . . ?
C1 N5 C25 110.4(3) . . ?
C26 N5 C25 110.4(3) . . ?
C1 N5 Dy1 106.2(2) . . ?
C26 N5 Dy1 105.5(2) . . ?
C25 N5 Dy1 114.6(2) . . ?
C6 N6 C2 118.2(4) . . ?
C6 N6 Dy1 124.0(3) . . ?
C2 N6 Dy1 117.0(3) . . ?
C27 N7 C30 116.7(4) . . ?
C27 N7 Dy1 116.5(3) . . ?
C30 N7 Dy1 126.7(3) . . ?
C31 O1 Dy1 171.7(3) . . ?
C54 B1 C48 110.4(3) . . ?
C54 B1 C43 110.9(3) . . ?
C48 B1 C43 108.4(3) . . ?
C54 B1 C37 107.5(3) . . ?
C48 B1 C37 109.7(3) . . ?
C43 B1 C37 109.9(3) . . ?
C60 B2 C78 112.0(4) . . ?
C60 B2 C66 109.0(3) . . ?
C78 B2 C66 108.1(4) . . ?
C60 B2 C72 109.3(3) . . ?
C78 B2 C72 106.3(3) . . ?
C66 B2 C72 112.1(4) . . ?
N5 C1 C2 110.8(3) . . ?
N5 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N5 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N6 C2 C3 121.7(4) . . ?
N6 C2 C1 116.0(4) . . ?
C3 C2 C1 122.3(4) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N6 C6 C5 122.3(5) . . ?
N6 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N2 C7 C8 123.4(4) . . ?
N2 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C9 119.0(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 118.8(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N2 C11 C10 122.3(4) . . ?
N2 C11 C12 116.1(3) . . ?
C10 C11 C12 121.4(4) . . ?
N3 C12 C11 113.0(3) . . ?
N3 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N3 C13 C14 113.7(3) . . ?
N3 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N3 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N1 C14 C15 122.0(5) . . ?
N1 C14 C13 115.6(4) . . ?
C15 C14 C13 122.3(4) . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 118.8(6) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 118.8(6) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N1 C18 C17 122.9(5) . . ?
N1 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N3 C19 C20 111.5(3) . . ?
N3 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C21 122.1(4) . . ?
N4 C20 C19 115.7(3) . . ?
C21 C20 C19 122.2(4) . . ?
C20 C21 C22 118.3(4) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 118.6(4) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N4 C24 C23 122.2(3) . . ?
N4 C24 C25 117.6(3) . . ?
C23 C24 C25 120.0(3) . . ?
N5 C25 C24 114.9(3) . . ?
N5 C25 H25A 108.5 . . ?
C24 C25 H25A 108.5 . . ?
N5 C25 H25B 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
N5 C26 C27 110.7(3) . . ?
N5 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N7 C27 C28 122.1(4) . . ?
N7 C27 C26 116.4(4) . . ?
C28 C27 C26 121.5(4) . . ?
C29 C28 C27 118.4(5) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C84 C29 C28 120.5(5) . . ?
C84 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N7 C30 C84 124.2(5) . . ?
N7 C30 H30 117.9 . . ?
C84 C30 H30 117.9 . . ?
O1 C31 C36 121.1(4) . . ?
O1 C31 C32 120.7(4) . . ?
C36 C31 C32 118.2(4) . . ?
C33 C32 C31 121.1(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.2(5) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C37 C38 114.5(4) . . ?
C42 C37 B1 121.5(4) . . ?
C38 C37 B1 123.9(3) . . ?
C39 C38 C37 123.4(4) . . ?
C39 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C40 C39 C38 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 119.1(4) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 123.1(4) . . ?
C41 C42 H42 118.5 . . ?
C37 C42 H42 118.5 . . ?
C85 C43 C44 113.9(4) . . ?
C85 C43 B1 122.1(4) . . ?
C44 C43 B1 123.9(4) . . ?
C45 C44 C43 123.7(5) . . ?
C45 C44 H44 118.1 . . ?
C43 C44 H44 118.1 . . ?
C46 C45 C44 120.2(6) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.7(5) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C85 119.5(6) . . ?
C46 C47 H47 120.3 . . ?
C85 C47 H47 120.3 . . ?
C49 C48 C53 114.2(4) . . ?
C49 C48 B1 122.6(4) . . ?
C53 C48 B1 123.1(4) . . ?
C50 C49 C48 122.8(5) . . ?
C50 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C49 C50 C51 120.7(5) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 118.8(5) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C51 C52 C53 120.1(5) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C48 123.4(4) . . ?
C52 C53 H53 118.3 . . ?
C48 C53 H53 118.3 . . ?
C59 C54 C55 114.4(4) . . ?
C59 C54 B1 123.8(4) . . ?
C55 C54 B1 121.6(3) . . ?
C56 C55 C54 123.4(4) . . ?
C56 C55 H55 118.3 . . ?
C54 C55 H55 118.3 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 118.8(4) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C57 C58 C59 120.3(4) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C54 122.8(4) . . ?
C58 C59 H59 118.6 . . ?
C54 C59 H59 118.6 . . ?
C61 C60 C65 113.6(4) . . ?
C61 C60 B2 123.7(4) . . ?
C65 C60 B2 122.7(4) . . ?
C62 C61 C60 123.3(5) . . ?
C62 C61 H61 118.3 . . ?
C60 C61 H61 118.3 . . ?
C61 C62 C63 120.3(6) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 118.4(5) . . ?
C64 C63 H63 120.8 . . ?
C62 C63 H63 120.8 . . ?
C63 C64 C65 121.1(5) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C60 123.4(5) . . ?
C64 C65 H65 118.3 . . ?
C60 C65 H65 118.3 . . ?
C67 C66 C71 114.6(5) . . ?
C67 C66 B2 122.9(4) . . ?
C71 C66 B2 122.5(5) . . ?
C66 C67 C68 123.9(6) . . ?
C66 C67 H67 118.0 . . ?
C68 C67 H67 118.0 . . ?
C69 C68 C67 119.3(7) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C68 C69 C70 120.2(7) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C71 119.1(7) . . ?
C69 C70 H70 120.5 . . ?
C71 C70 H70 120.5 . . ?
C66 C71 C70 122.8(7) . . ?
C66 C71 H71 118.6 . . ?
C70 C71 H71 118.6 . . ?
C73 C72 C77 114.5(4) . . ?
C73 C72 B2 124.0(4) . . ?
C77 C72 B2 121.2(4) . . ?
C74 C73 C72 122.6(5) . . ?
C74 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
C75 C74 C73 120.7(5) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 119.5(5) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C75 C76 C77 119.8(5) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C72 C77 C76 122.8(5) . . ?
C72 C77 H77 118.6 . . ?
C76 C77 H77 118.6 . . ?
C83 C78 C79 113.8(4) . . ?
C83 C78 B2 124.1(4) . . ?
C79 C78 B2 121.9(4) . . ?
C80 C79 C78 123.1(5) . . ?
C80 C79 H79 118.5 . . ?
C78 C79 H79 118.5 . . ?
C81 C80 C79 120.0(5) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C82 119.8(5) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C81 C82 C83 120.2(5) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C82 C83 C78 123.1(5) . . ?
C82 C83 H83 118.5 . . ?
C78 C83 H83 118.5 . . ?
C29 C84 C30 118.0(5) . . ?
C29 C84 H84 121.0 . . ?
C30 C84 H84 121.0 . . ?
C47 C85 C43 122.9(5) . . ?
C47 C85 H85 118.5 . . ?
C43 C85 H85 118.5 . . ?
Cl2 C86 Cl1 116.7(6) . . ?
Cl2 C86 H86A 108.1 . . ?
Cl1 C86 H86A 108.1 . . ?
Cl2 C86 H86B 108.1 . . ?
Cl1 C86 H86B 108.1 . . ?
H86A C86 H86B 107.3 . . ?
Cl3 C87 Cl4 115.9(8) . . ?
Cl3 C87 H87A 108.3 . . ?
Cl4 C87 H87A 108.3 . . ?
Cl3 C87 H87B 108.3 . . ?
Cl4 C87 H87B 108.3 . . ?
H87A C87 H87B 107.4 . . ?
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 2.087(3) . ?
Dy1 N6 2.496(3) . ?
Dy1 N4 2.508(3) . ?
Dy1 N1 2.514(3) . ?
Dy1 N7 2.540(3) . ?
Dy1 N5 2.548(3) . ?
Dy1 N2 2.567(3) . ?
Dy1 N3 2.638(3) . ?
Cl1 C86 1.706(8) . ?
Cl2 C86 1.696(8) . ?
Cl3 C87 1.634(9) . ?
Cl4 C87 1.673(9) . ?
N1 C18 1.333(6) . ?
N1 C14 1.344(5) . ?
N2 C11 1.342(5) . ?
N2 C7 1.343(5) . ?
N3 C13 1.470(6) . ?
N3 C19 1.485(5) . ?
N3 C12 1.486(5) . ?
N4 C24 1.334(5) . ?
N4 C20 1.351(5) . ?
N5 C1 1.479(5) . ?
N5 C26 1.482(5) . ?
N5 C25 1.491(5) . ?
N6 C6 1.338(6) . ?
N6 C2 1.347(5) . ?
N7 C27 1.337(5) . ?
N7 C30 1.348(5) . ?
O1 C31 1.340(4) . ?
B1 C54 1.637(6) . ?
B1 C48 1.646(6) . ?
B1 C43 1.652(6) . ?
B1 C37 1.660(6) . ?
B2 C60 1.644(7) . ?
B2 C78 1.647(6) . ?
B2 C66 1.651(7) . ?
B2 C72 1.655(6) . ?
C1 C2 1.495(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.379(7) . ?
C3 C4 1.365(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.356(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.502(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.494(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.372(7) . ?
C15 C16 1.371(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.493(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.372(5) . ?
C21 C22 1.381(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.500(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.493(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.388(6) . ?
C28 C29 1.372(8) . ?
C28 H28 0.9300 . ?
C29 C84 1.346(8) . ?
C29 H29 0.9300 . ?
C30 C84 1.363(6) . ?
C30 H30 0.9300 . ?
C31 C36 1.377(6) . ?
C31 C32 1.402(6) . ?
C32 C33 1.367(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.394(5) . ?
C37 C38 1.397(6) . ?
C38 C39 1.382(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.374(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.382(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C85 1.395(6) . ?
C43 C44 1.400(6) . ?
C44 C45 1.380(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.342(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.385(9) . ?
C46 H46 0.9300 . ?
C47 C85 1.394(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.396(6) . ?
C48 C53 1.400(6) . ?
C49 C50 1.370(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.382(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.357(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.380(6) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C59 1.403(5) . ?
C54 C55 1.405(6) . ?
C55 C56 1.374(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.387(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.370(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.394(6) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.400(6) . ?
C60 C65 1.403(6) . ?
C61 C62 1.382(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.384(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.355(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.378(7) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C67 1.381(7) . ?
C66 C71 1.394(7) . ?
C67 C68 1.390(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.361(11) . ?
C68 H68 0.9300 . ?
C69 C70 1.372(11) . ?
C69 H69 0.9300 . ?
C70 C71 1.405(9) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 C73 1.394(6) . ?
C72 C77 1.395(6) . ?
C73 C74 1.393(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.352(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.361(7) . ?
C75 H75 0.9300 . ?
C76 C77 1.404(6) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C83 1.401(6) . ?
C78 C79 1.402(6) . ?
C79 C80 1.388(6) . ?
C79 H79 0.9300 . ?
C80 C81 1.357(7) . ?
C80 H80 0.9300 . ?
C81 C82 1.357(7) . ?
C81 H81 0.9300 . ?
C82 C83 1.383(7) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
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
C26 N5 C1 C2 -165.1(3) . . . . ?
C25 N5 C1 C2 73.2(4) . . . . ?
Dy1 N5 C1 C2 -51.6(4) . . . . ?
C6 N6 C2 C3 -2.6(6) . . . . ?
Dy1 N6 C2 C3 168.0(3) . . . . ?
C6 N6 C2 C1 175.5(4) . . . . ?
Dy1 N6 C2 C1 -13.9(4) . . . . ?
N5 C1 C2 N6 46.2(5) . . . . ?
N5 C1 C2 C3 -135.7(4) . . . . ?
N6 C2 C3 C4 2.0(7) . . . . ?
C1 C2 C3 C4 -176.0(5) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C2 N6 C6 C5 1.5(7) . . . . ?
Dy1 N6 C6 C5 -168.4(4) . . . . ?
C4 C5 C6 N6 0.2(8) . . . . ?
C11 N2 C7 C8 -0.2(7) . . . . ?
Dy1 N2 C7 C8 -152.8(4) . . . . ?
N2 C7 C8 C9 2.9(8) . . . . ?
C7 C8 C9 C10 -3.0(8) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
C7 N2 C11 C10 -2.4(6) . . . . ?
Dy1 N2 C11 C10 150.6(4) . . . . ?
C7 N2 C11 C12 173.1(4) . . . . ?
Dy1 N2 C11 C12 -33.9(5) . . . . ?
C9 C10 C11 N2 2.2(7) . . . . ?
C9 C10 C11 C12 -173.1(5) . . . . ?
C13 N3 C12 C11 86.1(4) . . . . ?
C19 N3 C12 C11 -155.4(4) . . . . ?
Dy1 N3 C12 C11 -31.8(4) . . . . ?
N2 C11 C12 N3 44.6(5) . . . . ?
C10 C11 C12 N3 -139.9(4) . . . . ?
C19 N3 C13 C14 167.9(3) . . . . ?
C12 N3 C13 C14 -73.4(4) . . . . ?
Dy1 N3 C13 C14 48.6(4) . . . . ?
C18 N1 C14 C15 0.6(7) . . . . ?
Dy1 N1 C14 C15 -175.9(4) . . . . ?
C18 N1 C14 C13 -176.0(4) . . . . ?
Dy1 N1 C14 C13 7.6(5) . . . . ?
N3 C13 C14 N1 -40.5(5) . . . . ?
N3 C13 C14 C15 142.9(5) . . . . ?
N1 C14 C15 C16 -1.5(9) . . . . ?
C13 C14 C15 C16 174.9(6) . . . . ?
C14 C15 C16 C17 0.2(11) . . . . ?
C15 C16 C17 C18 1.8(11) . . . . ?
C14 N1 C18 C17 1.6(8) . . . . ?
Dy1 N1 C18 C17 177.9(5) . . . . ?
C16 C17 C18 N1 -2.8(10) . . . . ?
C13 N3 C19 C20 -79.0(4) . . . . ?
C12 N3 C19 C20 161.0(3) . . . . ?
Dy1 N3 C19 C20 36.7(4) . . . . ?
C24 N4 C20 C21 4.6(7) . . . . ?
Dy1 N4 C20 C21 -151.9(4) . . . . ?
C24 N4 C20 C19 -172.3(4) . . . . ?
Dy1 N4 C20 C19 31.2(5) . . . . ?
N3 C19 C20 N4 -45.8(6) . . . . ?
N3 C19 C20 C21 137.3(5) . . . . ?
N4 C20 C21 C22 -1.4(9) . . . . ?
C19 C20 C21 C22 175.3(6) . . . . ?
C20 C21 C22 C23 -2.9(10) . . . . ?
C21 C22 C23 C24 3.8(9) . . . . ?
C20 N4 C24 C23 -3.6(7) . . . . ?
Dy1 N4 C24 C23 153.4(4) . . . . ?
C20 N4 C24 C25 170.9(4) . . . . ?
Dy1 N4 C24 C25 -32.1(5) . . . . ?
C22 C23 C24 N4 -0.6(8) . . . . ?
C22 C23 C24 C25 -175.0(5) . . . . ?
C1 N5 C25 C24 -130.7(4) . . . . ?
C26 N5 C25 C24 108.0(4) . . . . ?
Dy1 N5 C25 C24 -10.9(5) . . . . ?
N4 C24 C25 N5 28.6(6) . . . . ?
C23 C24 C25 N5 -156.8(4) . . . . ?
C1 N5 C26 C27 168.7(3) . . . . ?
C25 N5 C26 C27 -69.5(4) . . . . ?
Dy1 N5 C26 C27 54.9(3) . . . . ?
C30 N7 C27 C28 -0.5(6) . . . . ?
Dy1 N7 C27 C28 175.6(3) . . . . ?
C30 N7 C27 C26 -178.9(4) . . . . ?
Dy1 N7 C27 C26 -2.7(5) . . . . ?
N5 C26 C27 N7 -36.6(5) . . . . ?
N5 C26 C27 C28 145.0(4) . . . . ?
N7 C27 C28 C29 -1.2(7) . . . . ?
C26 C27 C28 C29 177.1(5) . . . . ?
C27 C28 C29 C84 2.3(8) . . . . ?
C27 N7 C30 C84 1.2(7) . . . . ?
Dy1 N7 C30 C84 -174.4(4) . . . . ?
O1 C31 C32 C33 179.7(4) . . . . ?
C36 C31 C32 C33 -0.7(6) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
C32 C33 C34 C35 0.7(8) . . . . ?
C33 C34 C35 C36 -0.2(8) . . . . ?
O1 C31 C36 C35 -179.2(4) . . . . ?
C32 C31 C36 C35 1.1(6) . . . . ?
C34 C35 C36 C31 -0.7(7) . . . . ?
C54 B1 C37 C42 -169.6(4) . . . . ?
C48 B1 C37 C42 -49.5(5) . . . . ?
C43 B1 C37 C42 69.5(5) . . . . ?
C54 B1 C37 C38 12.5(5) . . . . ?
C48 B1 C37 C38 132.6(4) . . . . ?
C43 B1 C37 C38 -108.4(4) . . . . ?
C42 C37 C38 C39 -3.6(6) . . . . ?
B1 C37 C38 C39 174.4(4) . . . . ?
C37 C38 C39 C40 0.5(7) . . . . ?
C38 C39 C40 C41 2.3(8) . . . . ?
C39 C40 C41 C42 -1.7(7) . . . . ?
C40 C41 C42 C37 -1.8(7) . . . . ?
C38 C37 C42 C41 4.3(6) . . . . ?
B1 C37 C42 C41 -173.8(4) . . . . ?
C54 B1 C43 C85 24.8(6) . . . . ?
C48 B1 C43 C85 -96.6(5) . . . . ?
C37 B1 C43 C85 143.5(4) . . . . ?
C54 B1 C43 C44 -158.3(4) . . . . ?
C48 B1 C43 C44 80.3(5) . . . . ?
C37 B1 C43 C44 -39.6(6) . . . . ?
C85 C43 C44 C45 -0.8(7) . . . . ?
B1 C43 C44 C45 -177.9(5) . . . . ?
C43 C44 C45 C46 -1.1(9) . . . . ?
C44 C45 C46 C47 2.1(10) . . . . ?
C45 C46 C47 C85 -1.2(10) . . . . ?
C54 B1 C48 C49 -91.9(5) . . . . ?
C43 B1 C48 C49 29.8(5) . . . . ?
C37 B1 C48 C49 149.8(4) . . . . ?
C54 B1 C48 C53 85.5(4) . . . . ?
C43 B1 C48 C53 -152.8(4) . . . . ?
C37 B1 C48 C53 -32.8(5) . . . . ?
C53 C48 C49 C50 -0.2(7) . . . . ?
B1 C48 C49 C50 177.4(4) . . . . ?
C48 C49 C50 C51 0.0(8) . . . . ?
C49 C50 C51 C52 -0.2(8) . . . . ?
C50 C51 C52 C53 0.7(7) . . . . ?
C51 C52 C53 C48 -1.0(7) . . . . ?
C49 C48 C53 C52 0.7(6) . . . . ?
B1 C48 C53 C52 -176.9(4) . . . . ?
C48 B1 C54 C59 -18.5(5) . . . . ?
C43 B1 C54 C59 -138.7(4) . . . . ?
C37 B1 C54 C59 101.1(4) . . . . ?
C48 B1 C54 C55 166.3(4) . . . . ?
C43 B1 C54 C55 46.2(5) . . . . ?
C37 B1 C54 C55 -74.0(5) . . . . ?
C59 C54 C55 C56 -0.6(6) . . . . ?
B1 C54 C55 C56 174.9(4) . . . . ?
C54 C55 C56 C57 0.3(7) . . . . ?
C55 C56 C57 C58 -0.2(7) . . . . ?
C56 C57 C58 C59 0.4(7) . . . . ?
C57 C58 C59 C54 -0.8(7) . . . . ?
C55 C54 C59 C58 0.9(6) . . . . ?
B1 C54 C59 C58 -174.6(4) . . . . ?
C78 B2 C60 C61 35.5(5) . . . . ?
C66 B2 C60 C61 155.1(4) . . . . ?
C72 B2 C60 C61 -82.0(5) . . . . ?
C78 B2 C60 C65 -146.5(4) . . . . ?
C66 B2 C60 C65 -27.0(5) . . . . ?
C72 B2 C60 C65 95.9(4) . . . . ?
C65 C60 C61 C62 1.1(7) . . . . ?
B2 C60 C61 C62 179.2(4) . . . . ?
C60 C61 C62 C63 -0.3(8) . . . . ?
C61 C62 C63 C64 -1.1(8) . . . . ?
C62 C63 C64 C65 1.6(7) . . . . ?
C63 C64 C65 C60 -0.8(7) . . . . ?
C61 C60 C65 C64 -0.5(6) . . . . ?
B2 C60 C65 C64 -178.7(4) . . . . ?
C60 B2 C66 C67 -96.8(5) . . . . ?
C78 B2 C66 C67 25.1(6) . . . . ?
C72 B2 C66 C67 142.0(4) . . . . ?
C60 B2 C66 C71 82.1(5) . . . . ?
C78 B2 C66 C71 -156.0(4) . . . . ?
C72 B2 C66 C71 -39.1(6) . . . . ?
C71 C66 C67 C68 1.8(8) . . . . ?
B2 C66 C67 C68 -179.2(5) . . . . ?
C66 C67 C68 C69 -0.2(9) . . . . ?
C67 C68 C69 C70 -1.6(10) . . . . ?
C68 C69 C70 C71 1.6(11) . . . . ?
C67 C66 C71 C70 -1.7(8) . . . . ?
B2 C66 C71 C70 179.3(5) . . . . ?
C69 C70 C71 C66 0.1(10) . . . . ?
C60 B2 C72 C73 -146.9(4) . . . . ?
C78 B2 C72 C73 92.0(5) . . . . ?
C66 B2 C72 C73 -25.9(6) . . . . ?
C60 B2 C72 C77 39.4(5) . . . . ?
C78 B2 C72 C77 -81.6(5) . . . . ?
C66 B2 C72 C77 160.5(4) . . . . ?
C77 C72 C73 C74 0.2(7) . . . . ?
B2 C72 C73 C74 -173.8(5) . . . . ?
C72 C73 C74 C75 -0.1(9) . . . . ?
C73 C74 C75 C76 0.8(9) . . . . ?
C74 C75 C76 C77 -1.6(8) . . . . ?
C73 C72 C77 C76 -1.1(6) . . . . ?
B2 C72 C77 C76 173.2(4) . . . . ?
C75 C76 C77 C72 1.8(7) . . . . ?
C60 B2 C78 C83 31.2(6) . . . . ?
C66 B2 C78 C83 -88.9(5) . . . . ?
C72 B2 C78 C83 150.6(4) . . . . ?
C60 B2 C78 C79 -153.6(4) . . . . ?
C66 B2 C78 C79 86.3(5) . . . . ?
C72 B2 C78 C79 -34.3(5) . . . . ?
C83 C78 C79 C80 0.0(7) . . . . ?
B2 C78 C79 C80 -175.6(5) . . . . ?
C78 C79 C80 C81 -1.5(8) . . . . ?
C79 C80 C81 C82 1.5(8) . . . . ?
C80 C81 C82 C83 -0.1(8) . . . . ?
C81 C82 C83 C78 -1.4(8) . . . . ?
C79 C78 C83 C82 1.4(7) . . . . ?
B2 C78 C83 C82 176.9(4) . . . . ?
C28 C29 C84 C30 -1.7(8) . . . . ?
N7 C30 C84 C29 -0.1(8) . . . . ?
C46 C47 C85 C43 -0.8(9) . . . . ?
C44 C43 C85 C47 1.7(7) . . . . ?
B1 C43 C85 C47 178.8(5) . . . . ?
