#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:33:22 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/78/1567883.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_1567883
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            'C81 H76 B2 Cl2 Dy N7 O'
_chemical_formula_weight         1418.50
_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-2016/6
_audit_update_record
;
2022-04-12 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                101.261(2)
_cell_angle_beta                 93.525(2)
_cell_angle_gamma                116.025(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7371(3)
_cell_length_b                   14.2679(4)
_cell_length_c                   22.1844(6)
_cell_measurement_reflns_used    6162
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.124
_cell_measurement_theta_min      2.180
_cell_volume                     3503.18(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0727
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.079
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.884
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         13018
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1061P)²+5.2353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9337
_reflns_number_total             13018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03182e2.cif
_cod_data_source_block           Dy(BPA-TPA)(CH3O)
_cod_depositor_comments
'Adding full bibliography for 1567883--1567885.cif.'
_cod_original_cell_volume        3503.18(17)
_cod_database_code               1567883
_shelx_shelxl_version_number     2016/6
_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   0.763
_shelx_estimated_absorpt_t_max   0.870
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 0.65467(3) 0.03250(2) 0.22205(2) 0.04279(12) Uani 1 1 d . . . . .
N1 N 0.6823(5) 0.0667(4) 0.3393(2) 0.0537(14) Uani 1 1 d . . . . .
N2 N 0.7972(5) 0.2296(4) 0.2855(3) 0.0559(14) Uani 1 1 d . . . . .
N3 N 0.7159(4) 0.1483(4) 0.1468(2) 0.0447(12) Uani 1 1 d . . . . .
N4 N 0.7665(4) -0.0195(4) 0.1371(2) 0.0422(12) Uani 1 1 d . . . . .
N5 N 0.5204(5) -0.1162(4) 0.1265(2) 0.0474(13) Uani 1 1 d . . . . .
N6 N 0.5707(5) -0.1448(4) 0.2592(2) 0.0525(14) Uani 1 1 d . . . . .
N7 N 0.8180(5) -0.0027(4) 0.2633(3) 0.0489(13) Uani 1 1 d . . . . .
O1 O 0.5054(4) 0.0584(4) 0.2322(2) 0.0604(12) Uani 1 1 d . U . . .
B1 B 0.2779(6) 0.3031(6) 0.1157(3) 0.0419(16) Uani 1 1 d . . . . .
B2 B 0.1468(7) 0.7791(6) 0.4060(3) 0.0427(16) Uani 1 1 d . . . . .
C1 C 0.6772(8) 0.1673(5) 0.3624(3) 0.063(2) Uani 1 1 d . . . . .
H1A H 0.690713 0.185548 0.407618 0.076 Uiso 1 1 calc R U . . .
H1B H 0.598875 0.157941 0.348230 0.076 Uiso 1 1 calc R U . . .
C2 C 0.7675(7) 0.2569(6) 0.3404(3) 0.0604(19) Uani 1 1 d . . . . .
C3 C 0.8156(8) 0.3625(6) 0.3754(4) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.792072 0.378859 0.413232 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8976(9) 0.4414(7) 0.3535(5) 0.091(3) Uani 1 1 d . . . . .
H4 H 0.930048 0.512822 0.376027 0.109 Uiso 1 1 calc R U . . .
C5 C 0.9325(8) 0.4157(6) 0.2982(4) 0.080(2) Uani 1 1 d . . . . .
H5 H 0.989966 0.468193 0.282691 0.096 Uiso 1 1 calc R U . . .
C6 C 0.8797(7) 0.3105(6) 0.2668(4) 0.066(2) Uani 1 1 d . . . . .
H6 H 0.903044 0.293074 0.229088 0.079 Uiso 1 1 calc R U . . .
C7 C 0.7963(8) 0.0753(7) 0.3672(3) 0.073(2) Uani 1 1 d . . . . .
H7A H 0.784144 0.047076 0.403917 0.088 Uiso 1 1 calc R U . . .
H7B H 0.853478 0.150927 0.380671 0.088 Uiso 1 1 calc R U . . .
C8 C 0.8484(7) 0.0178(6) 0.3249(4) 0.0609(19) Uani 1 1 d . . . . .
C9 C 0.9275(8) -0.0127(8) 0.3503(5) 0.085(3) Uani 1 1 d . . . . .
H9 H 0.948199 0.002430 0.393258 0.102 Uiso 1 1 calc R U . . .
C10 C 0.9749(8) -0.0657(9) 0.3109(6) 0.099(4) Uani 1 1 d . . . . .
H10 H 1.026116 -0.088756 0.326903 0.119 Uiso 1 1 calc R U . . .
C11 C 0.9452(7) -0.0837(8) 0.2481(5) 0.083(3) Uani 1 1 d . . . . .
H11 H 0.978787 -0.116742 0.221009 0.100 Uiso 1 1 calc R U . . .
C12 C 0.8654(6) -0.0530(6) 0.2247(4) 0.0584(18) Uani 1 1 d . . . . .
C13 C 0.8176(7) -0.0856(6) 0.1562(3) 0.0601(19) Uani 1 1 d . . . . .
H13A H 0.881119 -0.080922 0.133035 0.072 Uiso 1 1 calc R U . . .
H13B H 0.757179 -0.160200 0.145371 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5828(8) -0.0228(6) 0.3542(3) 0.072(2) Uani 1 1 d . . . . .
H14A H 0.510730 -0.017610 0.343949 0.086 Uiso 1 1 calc R U . . .
H14B H 0.595515 -0.016198 0.398750 0.086 Uiso 1 1 calc R U . . .
C15 C 0.5664(7) -0.1310(6) 0.3205(3) 0.0553(17) Uani 1 1 d . . . . .
C16 C 0.5479(8) -0.2126(7) 0.3496(4) 0.080(3) Uani 1 1 d . . . . .
H16 H 0.548613 -0.200369 0.392379 0.096 Uiso 1 1 calc R U . . .
C17 C 0.5288(10) -0.3106(7) 0.3161(5) 0.096(3) Uani 1 1 d . . . . .
H17 H 0.514378 -0.366513 0.335303 0.115 Uiso 1 1 calc R U . . .
C18 C 0.5310(8) -0.3254(7) 0.2534(5) 0.082(3) Uani 1 1 d . . . . .
H18 H 0.517463 -0.391927 0.229083 0.099 Uiso 1 1 calc R U . . .
C19 C 0.5534(7) -0.2417(5) 0.2273(4) 0.0601(18) Uani 1 1 d . . . . .
H19 H 0.556956 -0.252090 0.184916 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6898(6) -0.0755(5) 0.0763(3) 0.0489(15) Uani 1 1 d . . . . .
H20A H 0.723795 -0.114822 0.050834 0.059 Uiso 1 1 calc R U . . .
H20B H 0.686749 -0.022726 0.055465 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5668(6) -0.1520(5) 0.0812(3) 0.0472(15) Uani 1 1 d . . . . .
C22 C 0.5025(7) -0.2522(6) 0.0399(3) 0.0601(19) Uani 1 1 d . . . . .
H22 H 0.537622 -0.276560 0.009206 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3870(8) -0.3152(7) 0.0446(4) 0.076(2) Uani 1 1 d . . . . .
H23 H 0.343051 -0.383562 0.018228 0.091 Uiso 1 1 calc R U . . .
C24 C 0.3388(7) -0.2746(7) 0.0888(4) 0.076(2) Uani 1 1 d . . . . .
H24 H 0.259222 -0.313961 0.091305 0.091 Uiso 1 1 calc R U . . .
C25 C 0.4049(7) -0.1776(6) 0.1295(3) 0.0640(19) Uani 1 1 d . . . . .
H25 H 0.370304 -0.152533 0.160159 0.077 Uiso 1 1 calc R U . . .
C26 C 0.8611(6) 0.0840(6) 0.1328(3) 0.0548(17) Uani 1 1 d . . . . .
H26A H 0.902337 0.072044 0.099129 0.066 Uiso 1 1 calc R U . . .
H26B H 0.917839 0.117010 0.171314 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8123(6) 0.1587(5) 0.1214(3) 0.0463(15) Uani 1 1 d . . . . .
C28 C 0.8643(7) 0.2351(6) 0.0875(4) 0.066(2) Uani 1 1 d . . . . .
H28 H 0.930821 0.241271 0.070034 0.079 Uiso 1 1 calc R U . . .
C29 C 0.8141(8) 0.3015(7) 0.0808(4) 0.078(2) Uani 1 1 d . . . . .
H29 H 0.846773 0.352847 0.058108 0.094 Uiso 1 1 calc R U . . .
C30 C 0.7176(8) 0.2928(7) 0.1068(4) 0.073(2) Uani 1 1 d . . . . .
H30 H 0.683499 0.337526 0.102600 0.087 Uiso 1 1 calc R U . . .
C31 C 0.6721(7) 0.2157(6) 0.1396(3) 0.0567(18) Uani 1 1 d . . . . .
H31 H 0.606630 0.210013 0.158029 0.068 Uiso 1 1 calc R U . . .
C32 C 0.2356(5) 0.3117(6) 0.1850(3) 0.0514(16) Uani 1 1 d . . . . .
C33 C 0.2562(7) 0.4108(7) 0.2231(3) 0.064(2) Uani 1 1 d . . . . .
H33 H 0.293200 0.472220 0.208320 0.076 Uiso 1 1 calc R U . . .
C34 C 0.2240(9) 0.4218(9) 0.2815(4) 0.091(3) Uani 1 1 d . . . . .
H34 H 0.240306 0.489529 0.305117 0.109 Uiso 1 1 calc R U . . .
C35 C 0.1684(8) 0.3334(10) 0.3045(4) 0.088(3) Uani 1 1 d . . . . .
H35 H 0.144371 0.340087 0.343178 0.106 Uiso 1 1 calc R U . . .
C36 C 0.1487(8) 0.2357(9) 0.2700(4) 0.086(3) Uani 1 1 d . . . . .
H36 H 0.112807 0.175489 0.285936 0.103 Uiso 1 1 calc R U . . .
C37 C 0.1813(6) 0.2242(7) 0.2114(3) 0.065(2) Uani 1 1 d . . . . .
H37 H 0.166556 0.156118 0.189028 0.077 Uiso 1 1 calc R U . . .
C38 C 0.4200(5) 0.3951(5) 0.1258(3) 0.0427(14) Uani 1 1 d . . . . .
C39 C 0.5022(6) 0.4053(5) 0.1746(3) 0.0531(16) Uani 1 1 d . . . . .
H39 H 0.475502 0.361312 0.201988 0.064 Uiso 1 1 calc R U . . .
C40 C 0.6206(6) 0.4771(6) 0.1840(4) 0.065(2) Uani 1 1 d . . . . .
H40 H 0.672233 0.481075 0.217046 0.079 Uiso 1 1 calc R U . . .
C41 C 0.6620(7) 0.5432(7) 0.1442(5) 0.077(2) Uani 1 1 d . . . . .
H41 H 0.741668 0.593049 0.150618 0.092 Uiso 1 1 calc R U . . .
C42 C 0.5852(7) 0.5350(7) 0.0952(4) 0.073(2) Uani 1 1 d . . . . .
H42 H 0.612341 0.577592 0.067141 0.088 Uiso 1 1 calc R U . . .
C43 C 0.4666(6) 0.4624(5) 0.0880(3) 0.0557(17) Uani 1 1 d . . . . .
H43 H 0.415283 0.459342 0.055157 0.067 Uiso 1 1 calc R U . . .
C44 C 0.2002(5) 0.3296(5) 0.0649(3) 0.0437(14) Uani 1 1 d . . . . .
C45 C 0.1604(6) 0.4074(6) 0.0814(4) 0.0587(18) Uani 1 1 d . . . . .
H45 H 0.172392 0.442037 0.123218 0.070 Uiso 1 1 calc R U . . .
C46 C 0.1035(7) 0.4339(6) 0.0370(4) 0.067(2) Uani 1 1 d . . . . .
H46 H 0.079293 0.486388 0.049744 0.081 Uiso 1 1 calc R U . . .
C47 C 0.0827(6) 0.3852(6) -0.0242(4) 0.063(2) Uani 1 1 d . . . . .
H47 H 0.044954 0.403553 -0.053649 0.076 Uiso 1 1 calc R U . . .
C48 C 0.1185(7) 0.3081(7) -0.0416(4) 0.071(2) Uani 1 1 d . . . . .
H48 H 0.103807 0.272375 -0.083420 0.085 Uiso 1 1 calc R U . . .
C49 C 0.1765(7) 0.2826(6) 0.0022(3) 0.0588(18) Uani 1 1 d . . . . .
H49 H 0.200848 0.230553 -0.011586 0.071 Uiso 1 1 calc R U . . .
C50 C 0.2641(6) 0.1813(5) 0.0904(3) 0.0421(14) Uani 1 1 d . . . . .
C51 C 0.1510(6) 0.0916(6) 0.0684(3) 0.0598(18) Uani 1 1 d . . . . .
H51 H 0.085210 0.103729 0.064386 0.072 Uiso 1 1 calc R U . . .
C52 C 0.1342(8) -0.0128(6) 0.0528(4) 0.074(2) Uani 1 1 d . . . . .
H52 H 0.058070 -0.068963 0.038533 0.089 Uiso 1 1 calc R U . . .
C53 C 0.2275(10) -0.0348(7) 0.0580(4) 0.080(3) Uani 1 1 d . . . . .
H53 H 0.215610 -0.105542 0.049393 0.096 Uiso 1 1 calc R U . . .
C54 C 0.3380(9) 0.0484(7) 0.0759(4) 0.077(2) Uani 1 1 d . . . . .
H54 H 0.402814 0.034533 0.077587 0.092 Uiso 1 1 calc R U . . .
C55 C 0.3564(6) 0.1551(5) 0.0918(3) 0.0521(16) Uani 1 1 d . . . . .
H55 H 0.433620 0.210337 0.103857 0.062 Uiso 1 1 calc R U . . .
C56 C 0.2571(5) 0.7649(5) 0.4382(3) 0.0393(13) Uani 1 1 d . . . . .
C57 C 0.3596(6) 0.8478(5) 0.4733(3) 0.0459(15) Uani 1 1 d . . . . .
H57 H 0.368769 0.917503 0.479631 0.055 Uiso 1 1 calc R U . . .
C58 C 0.4508(6) 0.8325(6) 0.4999(3) 0.0525(16) Uani 1 1 d . . . . .
H58 H 0.519406 0.891236 0.523130 0.063 Uiso 1 1 calc R U . . .
C59 C 0.4389(7) 0.7308(7) 0.4918(4) 0.063(2) Uani 1 1 d . . . . .
H59 H 0.499100 0.719847 0.509816 0.076 Uiso 1 1 calc R U . . .
C60 C 0.3389(7) 0.6456(6) 0.4573(4) 0.063(2) Uani 1 1 d . . . . .
H60 H 0.330751 0.576288 0.451660 0.076 Uiso 1 1 calc R U . . .
C61 C 0.2501(7) 0.6615(6) 0.4308(3) 0.0565(18) Uani 1 1 d . . . . .
H61 H 0.182558 0.602109 0.407138 0.068 Uiso 1 1 calc R U . . .
C62 C 0.0281(6) 0.7229(5) 0.4389(3) 0.0472(15) Uani 1 1 d . . . . .
C63 C 0.0249(7) 0.6708(6) 0.4862(3) 0.0595(18) Uani 1 1 d . . . . .
H63 H 0.092953 0.667785 0.501003 0.071 Uiso 1 1 calc R U . . .
C64 C -0.0757(9) 0.6235(7) 0.5117(4) 0.084(3) Uani 1 1 d . . . . .
H64 H -0.073515 0.589679 0.543263 0.101 Uiso 1 1 calc R U . . .
C65 C -0.1776(10) 0.6251(8) 0.4921(5) 0.090(3) Uani 1 1 d . . . . .
H65 H -0.245864 0.590180 0.508466 0.108 Uiso 1 1 calc R U . . .
C66 C -0.1772(7) 0.6795(7) 0.4475(4) 0.076(2) Uani 1 1 d . . . . .
H66 H -0.245183 0.684312 0.434526 0.092 Uiso 1 1 calc R U . . .
C67 C -0.0772(7) 0.7272(6) 0.4217(4) 0.0596(19) Uani 1 1 d . . . . .
H67 H -0.079492 0.763724 0.391629 0.072 Uiso 1 1 calc R U . . .
C68 C 0.1223(6) 0.7238(5) 0.3300(3) 0.0433(14) Uani 1 1 d . . . . .
C69 C 0.2098(7) 0.7165(7) 0.2997(3) 0.067(2) Uani 1 1 d . . . . .
H69 H 0.283771 0.741922 0.323690 0.081 Uiso 1 1 calc R U . . .
C70 C 0.1979(8) 0.6752(8) 0.2374(4) 0.082(3) Uani 1 1 d . . . . .
H70 H 0.261930 0.672250 0.220672 0.098 Uiso 1 1 calc R U . . .
C71 C 0.0947(9) 0.6390(9) 0.2004(4) 0.093(3) Uani 1 1 d . . . . .
H71 H 0.086349 0.612080 0.157721 0.111 Uiso 1 1 calc R U . . .
C72 C 0.0005(9) 0.6423(9) 0.2265(4) 0.093(3) Uani 1 1 d . . . . .
H72 H -0.072561 0.617272 0.201708 0.112 Uiso 1 1 calc R U . . .
C73 C 0.0161(7) 0.6833(7) 0.2901(4) 0.069(2) Uani 1 1 d . . . . .
H73 H -0.048765 0.683654 0.307029 0.083 Uiso 1 1 calc R U . . .
C74 C 0.1829(6) 0.9080(5) 0.4168(3) 0.0452(15) Uani 1 1 d . . . . .
C75 C 0.1500(7) 0.9638(6) 0.4653(3) 0.0554(17) Uani 1 1 d . . . . .
H75 H 0.106873 0.926340 0.492651 0.066 Uiso 1 1 calc R U . . .
C76 C 0.1780(7) 1.0707(6) 0.4744(4) 0.066(2) Uani 1 1 d . . . . .
H76 H 0.152469 1.103124 0.506713 0.079 Uiso 1 1 calc R U . . .
C77 C 0.2424(7) 1.1287(6) 0.4368(5) 0.076(2) Uani 1 1 d . . . . .
H77 H 0.263352 1.201544 0.443681 0.091 Uiso 1 1 calc R U . . .
C78 C 0.2766(8) 1.0796(6) 0.3886(4) 0.078(3) Uani 1 1 d . . . . .
H78 H 0.318294 1.118704 0.361486 0.093 Uiso 1 1 calc R U . . .
C79 C 0.2496(7) 0.9703(6) 0.3793(4) 0.0598(18) Uani 1 1 d . . . . .
H79 H 0.277094 0.939347 0.347316 0.072 Uiso 1 1 calc R U . . .
C80 C 0.4089(12) 0.0641(14) 0.2372(6) 0.150(6) Uani 1 1 d . U . . .
H80A H 0.353794 0.024286 0.199084 0.224 Uiso 1 1 calc R U . . .
H80B H 0.424619 0.137999 0.245577 0.224 Uiso 1 1 calc R U . . .
H80C H 0.375865 0.034101 0.270863 0.224 Uiso 1 1 calc R U . . .
C81 C 0.4663(17) 0.3860(18) 0.3463(8) 0.206(9) Uani 1 1 d . . . . .
H81A H 0.394002 0.318427 0.337510 0.248 Uiso 1 1 calc R U . . .
H81B H 0.456720 0.425902 0.317571 0.248 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5623(7) 0.3589(8) 0.3291(3) 0.309(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4715(4) 0.4554(4) 0.4186(2) 0.1712(17) Uani 1 1 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'
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 N3 91.68(17) . . ?
O1 Dy1 N7 151.90(19) . . ?
N3 Dy1 N7 112.16(17) . . ?
O1 Dy1 N1 84.22(19) . . ?
N3 Dy1 N1 134.96(18) . . ?
N7 Dy1 N1 68.53(19) . . ?
O1 Dy1 N5 84.47(18) . . ?
N3 Dy1 N5 84.77(17) . . ?
N7 Dy1 N5 111.35(17) . . ?
N1 Dy1 N5 138.86(18) . . ?
O1 Dy1 N6 95.14(18) . . ?
N3 Dy1 N6 157.22(17) . . ?
N7 Dy1 N6 68.77(18) . . ?
N1 Dy1 N6 67.51(17) . . ?
N5 Dy1 N6 74.32(17) . . ?
O1 Dy1 N4 141.74(17) . . ?
N3 Dy1 N4 64.06(16) . . ?
N7 Dy1 N4 65.57(17) . . ?
N1 Dy1 N4 133.98(18) . . ?
N5 Dy1 N4 65.22(16) . . ?
N6 Dy1 N4 98.23(16) . . ?
O1 Dy1 N2 91.33(19) . . ?
N3 Dy1 N2 72.02(17) . . ?
N7 Dy1 N2 82.66(18) . . ?
N1 Dy1 N2 63.29(17) . . ?
N5 Dy1 N2 156.30(18) . . ?
N6 Dy1 N2 129.35(17) . . ?
N4 Dy1 N2 106.95(17) . . ?
C1 N1 C14 110.3(6) . . ?
C1 N1 C7 110.0(6) . . ?
C14 N1 C7 110.0(6) . . ?
C1 N1 Dy1 106.2(4) . . ?
C14 N1 Dy1 106.9(4) . . ?
C7 N1 Dy1 113.3(4) . . ?
C2 N2 C6 115.7(6) . . ?
C2 N2 Dy1 113.7(5) . . ?
C6 N2 Dy1 129.4(5) . . ?
C31 N3 C27 117.5(5) . . ?
C31 N3 Dy1 122.9(4) . . ?
C27 N3 Dy1 118.3(4) . . ?
C20 N4 C26 109.2(5) . . ?
C20 N4 C13 110.0(5) . . ?
C26 N4 C13 110.1(5) . . ?
C20 N4 Dy1 112.1(3) . . ?
C26 N4 Dy1 104.3(4) . . ?
C13 N4 Dy1 111.1(4) . . ?
C21 N5 C25 118.2(6) . . ?
C21 N5 Dy1 120.4(4) . . ?
C25 N5 Dy1 119.1(4) . . ?
C19 N6 C15 117.4(6) . . ?
C19 N6 Dy1 126.9(4) . . ?
C15 N6 Dy1 114.4(4) . . ?
C8 N7 C12 119.8(6) . . ?
C8 N7 Dy1 118.8(5) . . ?
C12 N7 Dy1 121.0(4) . . ?
C80 O1 Dy1 174.3(9) . . ?
C50 B1 C44 110.7(5) . . ?
C50 B1 C32 108.2(5) . . ?
C44 B1 C32 112.2(5) . . ?
C50 B1 C38 110.4(5) . . ?
C44 B1 C38 108.1(5) . . ?
C32 B1 C38 107.2(5) . . ?
C56 B2 C74 110.1(5) . . ?
C56 B2 C62 110.0(5) . . ?
C74 B2 C62 107.8(5) . . ?
C56 B2 C68 107.5(5) . . ?
C74 B2 C68 109.0(5) . . ?
C62 B2 C68 112.5(5) . . ?
N1 C1 C2 111.4(6) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C3 122.8(8) . . ?
N2 C2 C1 116.3(6) . . ?
C3 C2 C1 120.9(7) . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 117.2(8) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
N2 C6 C5 125.6(8) . . ?
N2 C6 H6 117.2 . . ?
C5 C6 H6 117.2 . . ?
N1 C7 C8 115.2(6) . . ?
N1 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N7 C8 C9 121.3(8) . . ?
N7 C8 C7 119.0(6) . . ?
C9 C8 C7 119.7(8) . . ?
C10 C9 C8 119.2(9) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 118.8(8) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 120.3(9) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N7 C12 C11 120.7(8) . . ?
N7 C12 C13 117.5(6) . . ?
C11 C12 C13 121.5(8) . . ?
N4 C13 C12 113.7(5) . . ?
N4 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
N4 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N1 C14 C15 113.4(6) . . ?
N1 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N6 C15 C16 121.2(7) . . ?
N6 C15 C14 115.9(6) . . ?
C16 C15 C14 122.9(7) . . ?
C17 C16 C15 120.3(8) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 118.5(8) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 118.9(8) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N6 C19 C18 123.6(7) . . ?
N6 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
N4 C20 C21 112.8(5) . . ?
N4 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
N4 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N5 C21 C22 121.7(6) . . ?
N5 C21 C20 115.4(6) . . ?
C22 C21 C20 122.8(6) . . ?
C23 C22 C21 119.6(7) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 117.9(7) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C25 C24 C23 120.9(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 N5 121.5(7) . . ?
C24 C25 H25 119.2 . . ?
N5 C25 H25 119.2 . . ?
N4 C26 C27 111.2(5) . . ?
N4 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
N4 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N3 C27 C28 122.0(6) . . ?
N3 C27 C26 115.6(5) . . ?
C28 C27 C26 122.4(6) . . ?
C29 C28 C27 117.9(7) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C30 C29 C28 120.8(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 117.5(7) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
N3 C31 C30 124.2(7) . . ?
N3 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
C37 C32 C33 114.4(6) . . ?
C37 C32 B1 124.2(6) . . ?
C33 C32 B1 121.3(6) . . ?
C34 C33 C32 123.2(8) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C35 C34 C33 120.2(9) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.0(8) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 121.1(9) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C32 122.1(8) . . ?
C36 C37 H37 119.0 . . ?
C32 C37 H37 119.0 . . ?
C43 C38 C39 114.5(6) . . ?
C43 C38 B1 124.9(6) . . ?
C39 C38 B1 120.5(6) . . ?
C40 C39 C38 123.1(7) . . ?
C40 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
C39 C40 C41 119.5(7) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 119.5(7) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 118.9(8) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C38 C43 C42 124.5(7) . . ?
C38 C43 H43 117.8 . . ?
C42 C43 H43 117.8 . . ?
C49 C44 C45 114.2(6) . . ?
C49 C44 B1 122.5(5) . . ?
C45 C44 B1 123.2(6) . . ?
C46 C45 C44 121.9(7) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C47 C46 C45 121.4(7) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 118.1(7) . . ?
C46 C47 H47 121.0 . . ?
C48 C47 H47 121.0 . . ?
C47 C48 C49 120.7(7) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C44 C49 C48 123.7(7) . . ?
C44 C49 H49 118.1 . . ?
C48 C49 H49 118.1 . . ?
C55 C50 C51 114.0(6) . . ?
C55 C50 B1 125.0(6) . . ?
C51 C50 B1 120.8(6) . . ?
C52 C51 C50 122.9(8) . . ?
C52 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C53 C52 C51 120.9(8) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 118.5(8) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C53 C54 C55 121.1(8) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C50 C55 C54 122.4(7) . . ?
C50 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C57 C56 C61 115.0(6) . . ?
C57 C56 B2 124.6(5) . . ?
C61 C56 B2 120.4(6) . . ?
C56 C57 C58 123.0(6) . . ?
C56 C57 H57 118.5 . . ?
C58 C57 H57 118.5 . . ?
C59 C58 C57 119.6(7) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C60 C59 C58 119.8(7) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C61 120.2(7) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C56 122.4(7) . . ?
C60 C61 H61 118.8 . . ?
C56 C61 H61 118.8 . . ?
C63 C62 C67 114.5(6) . . ?
C63 C62 B2 123.8(6) . . ?
C67 C62 B2 121.7(6) . . ?
C64 C63 C62 122.3(8) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C65 C64 C63 121.7(9) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C64 C65 C66 118.1(8) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 H65 120.9 . . ?
C65 C66 C67 120.5(8) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C66 C67 C62 122.7(7) . . ?
C66 C67 H67 118.6 . . ?
C62 C67 H67 118.6 . . ?
C69 C68 C73 112.4(6) . . ?
C69 C68 B2 122.0(6) . . ?
C73 C68 B2 125.6(6) . . ?
C70 C69 C68 125.6(7) . . ?
C70 C69 H69 117.2 . . ?
C68 C69 H69 117.2 . . ?
C71 C70 C69 120.1(8) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 118.8(8) . . ?
C70 C71 H71 120.6 . . ?
C72 C71 H71 120.6 . . ?
C71 C72 C73 119.1(8) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C72 C73 C68 124.0(8) . . ?
C72 C73 H73 118.0 . . ?
C68 C73 H73 118.0 . . ?
C79 C74 C75 114.6(6) . . ?
C79 C74 B2 122.5(6) . . ?
C75 C74 B2 122.9(6) . . ?
C76 C75 C74 123.5(7) . . ?
C76 C75 H75 118.2 . . ?
C74 C75 H75 118.2 . . ?
C77 C76 C75 120.3(8) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C76 C77 C78 119.4(7) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 H77 120.3 . . ?
C77 C78 C79 120.8(8) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 H78 119.6 . . ?
C74 C79 C78 121.4(7) . . ?
C74 C79 H79 119.3 . . ?
C78 C79 H79 119.3 . . ?
O1 C80 H80A 109.5 . . ?
O1 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O1 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Cl1 C81 Cl2 122.7(12) . . ?
Cl1 C81 H81A 106.6 . . ?
Cl2 C81 H81A 106.6 . . ?
Cl1 C81 H81B 106.6 . . ?
Cl2 C81 H81B 106.6 . . ?
H81A C81 H81B 106.6 . . ?
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 2.108(5) . ?
Dy1 N3 2.495(5) . ?
Dy1 N7 2.507(5) . ?
Dy1 N1 2.523(5) . ?
Dy1 N5 2.555(5) . ?
Dy1 N6 2.602(5) . ?
Dy1 N4 2.616(5) . ?
Dy1 N2 2.616(6) . ?
N1 C1 1.458(8) . ?
N1 C14 1.464(9) . ?
N1 C7 1.486(10) . ?
N2 C2 1.333(9) . ?
N2 C6 1.336(9) . ?
N3 C31 1.335(8) . ?
N3 C27 1.343(8) . ?
N4 C20 1.465(8) . ?
N4 C26 1.466(8) . ?
N4 C13 1.468(8) . ?
N5 C21 1.327(8) . ?
N5 C25 1.357(9) . ?
N6 C19 1.339(8) . ?
N6 C15 1.343(8) . ?
N7 C8 1.334(9) . ?
N7 C12 1.348(9) . ?
O1 C80 1.275(12) . ?
B1 C50 1.644(9) . ?
B1 C44 1.658(9) . ?
B1 C32 1.660(9) . ?
B1 C38 1.673(9) . ?
B2 C56 1.646(9) . ?
B2 C74 1.650(9) . ?
B2 C62 1.661(10) . ?
B2 C68 1.662(9) . ?
C1 C2 1.489(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.386(10) . ?
C3 C4 1.356(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.499(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.389(11) . ?
C9 C10 1.382(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.501(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.495(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.379(10) . ?
C16 C17 1.356(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.354(11) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.491(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.387(9) . ?
C22 C23 1.371(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.357(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.354(11) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.502(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.393(9) . ?
C28 C29 1.380(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.357(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(10) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.399(10) . ?
C32 C33 1.401(10) . ?
C33 C34 1.383(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.365(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.358(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.391(11) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.360(9) . ?
C38 C39 1.399(9) . ?
C39 C40 1.375(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.369(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(10) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.372(9) . ?
C44 C45 1.408(9) . ?
C45 C46 1.393(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.350(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.366(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.381(10) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C55 1.382(9) . ?
C50 C51 1.415(9) . ?
C51 C52 1.376(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.360(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.351(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.402(10) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.368(9) . ?
C56 C61 1.414(8) . ?
C57 C58 1.390(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.365(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.357(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.368(10) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.391(9) . ?
C62 C67 1.403(10) . ?
C63 C64 1.378(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.354(13) . ?
C64 H64 0.9300 . ?
C65 C66 1.373(13) . ?
C65 H65 0.9300 . ?
C66 C67 1.376(10) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.368(9) . ?
C68 C73 1.384(10) . ?
C69 C70 1.364(10) . ?
C69 H69 0.9300 . ?
C70 C71 1.332(12) . ?
C70 H70 0.9300 . ?
C71 C72 1.379(13) . ?
C71 H71 0.9300 . ?
C72 C73 1.382(11) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 C79 1.385(9) . ?
C74 C75 1.408(9) . ?
C75 C76 1.373(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.346(11) . ?
C76 H76 0.9300 . ?
C77 C78 1.363(12) . ?
C77 H77 0.9300 . ?
C78 C79 1.411(10) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 Cl1 1.484(15) . ?
C81 Cl2 1.693(16) . ?
C81 H81A 0.9700 . ?
C81 H81B 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
C14 N1 C1 C2 -172.2(6) . . . . ?
C7 N1 C1 C2 66.2(7) . . . . ?
Dy1 N1 C1 C2 -56.7(7) . . . . ?
C6 N2 C2 C3 2.0(11) . . . . ?
Dy1 N2 C2 C3 -166.6(6) . . . . ?
C6 N2 C2 C1 -178.8(7) . . . . ?
Dy1 N2 C2 C1 12.6(8) . . . . ?
N1 C1 C2 N2 29.7(9) . . . . ?
N1 C1 C2 C3 -151.1(7) . . . . ?
N2 C2 C3 C4 -0.9(13) . . . . ?
C1 C2 C3 C4 179.9(8) . . . . ?
C2 C3 C4 C5 -1.0(14) . . . . ?
C3 C4 C5 C6 1.6(14) . . . . ?
C2 N2 C6 C5 -1.3(12) . . . . ?
Dy1 N2 C6 C5 165.1(7) . . . . ?
C4 C5 C6 N2 -0.5(14) . . . . ?
C1 N1 C7 C8 -144.1(6) . . . . ?
C14 N1 C7 C8 94.2(7) . . . . ?
Dy1 N1 C7 C8 -25.5(8) . . . . ?
C12 N7 C8 C9 -0.6(11) . . . . ?
Dy1 N7 C8 C9 171.8(6) . . . . ?
C12 N7 C8 C7 179.0(7) . . . . ?
Dy1 N7 C8 C7 -8.6(9) . . . . ?
N1 C7 C8 N7 23.3(10) . . . . ?
N1 C7 C8 C9 -157.0(7) . . . . ?
N7 C8 C9 C10 -0.4(13) . . . . ?
C7 C8 C9 C10 180.0(8) . . . . ?
C8 C9 C10 C11 1.9(15) . . . . ?
C9 C10 C11 C12 -2.5(15) . . . . ?
C8 N7 C12 C11 0.0(10) . . . . ?
Dy1 N7 C12 C11 -172.2(6) . . . . ?
C8 N7 C12 C13 173.0(6) . . . . ?
Dy1 N7 C12 C13 0.7(8) . . . . ?
C10 C11 C12 N7 1.6(13) . . . . ?
C10 C11 C12 C13 -171.1(8) . . . . ?
C20 N4 C13 C12 -161.9(6) . . . . ?
C26 N4 C13 C12 77.7(7) . . . . ?
Dy1 N4 C13 C12 -37.3(7) . . . . ?
N7 C12 C13 N4 25.9(9) . . . . ?
C11 C12 C13 N4 -161.2(7) . . . . ?
C1 N1 C14 C15 167.4(6) . . . . ?
C7 N1 C14 C15 -71.1(8) . . . . ?
Dy1 N1 C14 C15 52.3(7) . . . . ?
C19 N6 C15 C16 1.7(11) . . . . ?
Dy1 N6 C15 C16 -166.3(6) . . . . ?
C19 N6 C15 C14 -178.4(7) . . . . ?
Dy1 N6 C15 C14 13.6(8) . . . . ?
N1 C14 C15 N6 -46.2(10) . . . . ?
N1 C14 C15 C16 133.7(8) . . . . ?
N6 C15 C16 C17 -2.8(14) . . . . ?
C14 C15 C16 C17 177.3(9) . . . . ?
C15 C16 C17 C18 1.5(16) . . . . ?
C16 C17 C18 C19 0.6(16) . . . . ?
C15 N6 C19 C18 0.6(12) . . . . ?
Dy1 N6 C19 C18 166.9(6) . . . . ?
C17 C18 C19 N6 -1.8(14) . . . . ?
C26 N4 C20 C21 -153.8(5) . . . . ?
C13 N4 C20 C21 85.3(6) . . . . ?
Dy1 N4 C20 C21 -38.8(6) . . . . ?
C25 N5 C21 C22 -4.0(10) . . . . ?
Dy1 N5 C21 C22 158.7(5) . . . . ?
C25 N5 C21 C20 173.5(6) . . . . ?
Dy1 N5 C21 C20 -23.8(7) . . . . ?
N4 C20 C21 N5 42.3(8) . . . . ?
N4 C20 C21 C22 -140.2(6) . . . . ?
N5 C21 C22 C23 1.9(11) . . . . ?
C20 C21 C22 C23 -175.4(7) . . . . ?
C21 C22 C23 C24 2.0(12) . . . . ?
C22 C23 C24 C25 -3.9(13) . . . . ?
C23 C24 C25 N5 1.8(13) . . . . ?
C21 N5 C25 C24 2.2(11) . . . . ?
Dy1 N5 C25 C24 -160.8(6) . . . . ?
C20 N4 C26 C27 66.4(7) . . . . ?
C13 N4 C26 C27 -172.7(5) . . . . ?
Dy1 N4 C26 C27 -53.5(6) . . . . ?
C31 N3 C27 C28 -1.2(10) . . . . ?
Dy1 N3 C27 C28 -168.9(5) . . . . ?
C31 N3 C27 C26 177.7(6) . . . . ?
Dy1 N3 C27 C26 10.0(7) . . . . ?
N4 C26 C27 N3 32.3(8) . . . . ?
N4 C26 C27 C28 -148.8(7) . . . . ?
N3 C27 C28 C29 0.2(11) . . . . ?
C26 C27 C28 C29 -178.6(7) . . . . ?
C27 C28 C29 C30 0.5(13) . . . . ?
C28 C29 C30 C31 -0.3(14) . . . . ?
C27 N3 C31 C30 1.5(11) . . . . ?
Dy1 N3 C31 C30 168.6(6) . . . . ?
C29 C30 C31 N3 -0.8(13) . . . . ?
C50 B1 C32 C37 -8.7(9) . . . . ?
C44 B1 C32 C37 113.6(7) . . . . ?
C38 B1 C32 C37 -127.8(7) . . . . ?
C50 B1 C32 C33 169.0(6) . . . . ?
C44 B1 C32 C33 -68.6(8) . . . . ?
C38 B1 C32 C33 50.0(8) . . . . ?
C37 C32 C33 C34 -1.0(11) . . . . ?
B1 C32 C33 C34 -179.0(7) . . . . ?
C32 C33 C34 C35 -0.6(13) . . . . ?
C33 C34 C35 C36 2.0(15) . . . . ?
C34 C35 C36 C37 -1.7(15) . . . . ?
C35 C36 C37 C32 0.0(13) . . . . ?
C33 C32 C37 C36 1.3(11) . . . . ?
B1 C32 C37 C36 179.2(7) . . . . ?
C50 B1 C38 C43 106.7(7) . . . . ?
C44 B1 C38 C43 -14.5(8) . . . . ?
C32 B1 C38 C43 -135.7(6) . . . . ?
C50 B1 C38 C39 -71.0(7) . . . . ?
C44 B1 C38 C39 167.8(5) . . . . ?
C32 B1 C38 C39 46.6(7) . . . . ?
C43 C38 C39 C40 0.0(10) . . . . ?
B1 C38 C39 C40 178.0(6) . . . . ?
C38 C39 C40 C41 0.2(12) . . . . ?
C39 C40 C41 C42 -1.2(12) . . . . ?
C40 C41 C42 C43 2.0(13) . . . . ?
C39 C38 C43 C42 0.8(10) . . . . ?
B1 C38 C43 C42 -177.1(7) . . . . ?
C41 C42 C43 C38 -1.8(13) . . . . ?
C50 B1 C44 C49 -27.8(8) . . . . ?
C32 B1 C44 C49 -148.8(6) . . . . ?
C38 B1 C44 C49 93.2(7) . . . . ?
C50 B1 C44 C45 156.9(6) . . . . ?
C32 B1 C44 C45 35.9(8) . . . . ?
C38 B1 C44 C45 -82.1(7) . . . . ?
C49 C44 C45 C46 -0.8(10) . . . . ?
B1 C44 C45 C46 174.8(6) . . . . ?
C44 C45 C46 C47 0.8(12) . . . . ?
C45 C46 C47 C48 0.3(12) . . . . ?
C46 C47 C48 C49 -1.2(12) . . . . ?
C45 C44 C49 C48 -0.1(11) . . . . ?
B1 C44 C49 C48 -175.8(7) . . . . ?
C47 C48 C49 C44 1.2(13) . . . . ?
C44 B1 C50 C55 134.7(6) . . . . ?
C32 B1 C50 C55 -102.0(7) . . . . ?
C38 B1 C50 C55 15.0(8) . . . . ?
C44 B1 C50 C51 -49.6(7) . . . . ?
C32 B1 C50 C51 73.8(7) . . . . ?
C38 B1 C50 C51 -169.2(5) . . . . ?
C55 C50 C51 C52 3.0(10) . . . . ?
B1 C50 C51 C52 -173.2(6) . . . . ?
C50 C51 C52 C53 0.1(12) . . . . ?
C51 C52 C53 C54 -3.2(13) . . . . ?
C52 C53 C54 C55 3.2(13) . . . . ?
C51 C50 C55 C54 -3.1(9) . . . . ?
B1 C50 C55 C54 172.9(6) . . . . ?
C53 C54 C55 C50 0.1(12) . . . . ?
C74 B2 C56 C57 5.1(8) . . . . ?
C62 B2 C56 C57 -113.6(6) . . . . ?
C68 B2 C56 C57 123.7(6) . . . . ?
C74 B2 C56 C61 -175.1(5) . . . . ?
C62 B2 C56 C61 66.2(7) . . . . ?
C68 B2 C56 C61 -56.5(7) . . . . ?
C61 C56 C57 C58 0.0(9) . . . . ?
B2 C56 C57 C58 179.8(6) . . . . ?
C56 C57 C58 C59 -0.6(10) . . . . ?
C57 C58 C59 C60 0.7(11) . . . . ?
C58 C59 C60 C61 -0.1(11) . . . . ?
C59 C60 C61 C56 -0.5(11) . . . . ?
C57 C56 C61 C60 0.5(10) . . . . ?
B2 C56 C61 C60 -179.3(6) . . . . ?
C56 B2 C62 C63 -0.7(8) . . . . ?
C74 B2 C62 C63 -120.8(6) . . . . ?
C68 B2 C62 C63 119.0(7) . . . . ?
C56 B2 C62 C67 177.5(6) . . . . ?
C74 B2 C62 C67 57.4(8) . . . . ?
C68 B2 C62 C67 -62.7(8) . . . . ?
C67 C62 C63 C64 2.7(10) . . . . ?
B2 C62 C63 C64 -178.9(7) . . . . ?
C62 C63 C64 C65 0.1(13) . . . . ?
C63 C64 C65 C66 -2.8(15) . . . . ?
C64 C65 C66 C67 2.7(14) . . . . ?
C65 C66 C67 C62 0.2(13) . . . . ?
C63 C62 C67 C66 -2.8(10) . . . . ?
B2 C62 C67 C66 178.8(7) . . . . ?
C56 B2 C68 C69 -26.8(8) . . . . ?
C74 B2 C68 C69 92.5(8) . . . . ?
C62 B2 C68 C69 -148.0(7) . . . . ?
C56 B2 C68 C73 155.0(7) . . . . ?
C74 B2 C68 C73 -85.7(8) . . . . ?
C62 B2 C68 C73 33.8(9) . . . . ?
C73 C68 C69 C70 0.3(12) . . . . ?
B2 C68 C69 C70 -178.1(8) . . . . ?
C68 C69 C70 C71 1.0(16) . . . . ?
C69 C70 C71 C72 -1.3(17) . . . . ?
C70 C71 C72 C73 0.3(17) . . . . ?
C71 C72 C73 C68 1.2(16) . . . . ?
C69 C68 C73 C72 -1.4(12) . . . . ?
B2 C68 C73 C72 176.9(8) . . . . ?
C56 B2 C74 C79 82.2(7) . . . . ?
C62 B2 C74 C79 -157.8(6) . . . . ?
C68 B2 C74 C79 -35.5(8) . . . . ?
C56 B2 C74 C75 -97.0(7) . . . . ?
C62 B2 C74 C75 23.0(8) . . . . ?
C68 B2 C74 C75 145.3(6) . . . . ?
C79 C74 C75 C76 1.7(10) . . . . ?
B2 C74 C75 C76 -179.1(7) . . . . ?
C74 C75 C76 C77 -1.4(12) . . . . ?
C75 C76 C77 C78 1.8(13) . . . . ?
C76 C77 C78 C79 -2.6(13) . . . . ?
C75 C74 C79 C78 -2.5(10) . . . . ?
B2 C74 C79 C78 178.3(7) . . . . ?
C77 C78 C79 C74 3.1(13) . . . . ?
