#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:33:22 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/78/1567885.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_1567885
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            'C79 H71 B2 Cl Dy N7'
_chemical_formula_weight         1337.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-13 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.266(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6641(7)
_cell_length_b                   14.1103(4)
_cell_length_c                   21.3612(6)
_cell_measurement_reflns_used    2154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.86
_cell_measurement_theta_min      2.44
_cell_volume                     7090.1(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(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_unetI/netI     0.1856
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13904
_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         26.000
_diffrn_reflns_theta_min         2.375
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.8947
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.806
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         13904
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0004P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6612
_reflns_number_total             13904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03182e2.cif
_cod_data_source_block           1_sq_tw
_cod_depositor_comments
'Adding full bibliography for 1567883--1567885.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567885
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.75244(2) 0.70087(2) 0.36358(2) 0.03571(9) Uani 1 1 d . . . . .
Cl1 Cl 0.73448(6) 0.75421(12) 0.47540(8) 0.0651(6) Uani 1 1 d . . . . .
N1 N 0.71953(17) 0.6770(3) 0.2500(2) 0.0406(15) Uani 1 1 d . . . . .
N2 N 0.83149(17) 0.6645(3) 0.2958(2) 0.0329(13) Uani 1 1 d . . . . .
N3 N 0.83531(18) 0.8140(4) 0.3811(2) 0.0391(14) Uani 1 1 d . . . . .
N4 N 0.82351(17) 0.5868(3) 0.4100(2) 0.0331(13) Uani 1 1 d . . . . .
N5 N 0.64587(17) 0.7077(4) 0.3421(2) 0.0442(14) Uani 1 1 d . . . . .
N6 N 0.6972(2) 0.5446(4) 0.3831(2) 0.0490(16) Uani 1 1 d . . . . .
N7 N 0.7180(2) 0.8570(4) 0.3140(2) 0.0478(15) Uani 1 1 d . . . . .
B1 B 0.9769(3) 0.7509(5) 0.6167(3) 0.036(2) Uani 1 1 d . . . . .
B2 B 0.4285(3) 0.7481(6) 0.3611(4) 0.056(3) Uani 1 1 d . . . . .
C1 C 0.8176(2) 0.6921(5) 0.2290(2) 0.0436(16) Uani 1 1 d . . . . .
H1A H 0.838911 0.652104 0.203045 0.052 Uiso 1 1 calc R U . . .
H1B H 0.829722 0.757009 0.223666 0.052 Uiso 1 1 calc R U . . .
C2 C 0.7560(2) 0.6844(5) 0.2061(3) 0.0402(17) Uani 1 1 d . . . . .
C3 C 0.7383(2) 0.6938(5) 0.1424(3) 0.0551(18) Uani 1 1 d . . . . .
H3 H 0.764535 0.697705 0.113129 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6816(2) 0.6973(6) 0.1237(3) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.668699 0.704288 0.081279 0.083 Uiso 1 1 calc R U . . .
C5 C 0.6431(2) 0.6903(6) 0.1679(3) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.604223 0.692852 0.155437 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6632(2) 0.6794(5) 0.2307(3) 0.048(2) Uani 1 1 d . . . . .
C7 C 0.6235(2) 0.6665(5) 0.2794(3) 0.060(2) Uani 1 1 d . . . . .
H7A H 0.616528 0.599332 0.284436 0.072 Uiso 1 1 calc R U . . .
H7B H 0.587483 0.696362 0.265000 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8866(2) 0.7074(5) 0.3189(3) 0.0431(17) Uani 1 1 d . . . . .
H8A H 0.910166 0.711332 0.284584 0.052 Uiso 1 1 calc R U . . .
H8B H 0.905913 0.667505 0.351442 0.052 Uiso 1 1 calc R U . . .
C9 C 0.8789(2) 0.8048(6) 0.3450(3) 0.0390(16) Uani 1 1 d . . . . .
C10 C 0.9147(3) 0.8790(5) 0.3364(3) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.942738 0.872590 0.309487 0.062 Uiso 1 1 calc R U . . .
C11 C 0.9090(3) 0.9618(5) 0.3674(4) 0.068(2) Uani 1 1 d . . . . .
H11 H 0.933785 1.011610 0.362422 0.081 Uiso 1 1 calc R U . . .
C12 C 0.8668(3) 0.9722(6) 0.4060(3) 0.066(2) Uani 1 1 d . . . . .
H12 H 0.862438 1.028689 0.427372 0.080 Uiso 1 1 calc R U . . .
C13 C 0.8309(3) 0.8964(6) 0.4120(3) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.802557 0.902418 0.438662 0.064 Uiso 1 1 calc R U . . .
C14 C 0.8356(2) 0.5606(5) 0.3010(3) 0.0460(19) Uani 1 1 d . . . . .
H14A H 0.866124 0.538272 0.277957 0.055 Uiso 1 1 calc R U . . .
H14B H 0.800416 0.532305 0.282242 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8468(2) 0.5302(5) 0.3688(3) 0.0373(17) Uani 1 1 d . . . . .
C16 C 0.8776(2) 0.4502(5) 0.3873(4) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.893039 0.413027 0.357546 0.062 Uiso 1 1 calc R U . . .
C17 C 0.8854(3) 0.4255(5) 0.4502(4) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.905192 0.370826 0.463414 0.070 Uiso 1 1 calc R U . . .
C18 C 0.8635(3) 0.4832(5) 0.4923(3) 0.056(2) Uani 1 1 d . . . . .
H18 H 0.869150 0.469477 0.535086 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8330(2) 0.5619(5) 0.4712(3) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.818090 0.600153 0.500824 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6201(2) 0.6525(5) 0.3912(3) 0.055(2) Uani 1 1 d . . . . .
H20A H 0.579177 0.650527 0.381067 0.065 Uiso 1 1 calc R U . . .
H20B H 0.628345 0.683554 0.431681 0.065 Uiso 1 1 calc R U . . .
C21 C 0.6430(3) 0.5538(6) 0.3952(3) 0.051(2) Uani 1 1 d . . . . .
C22 C 0.6115(3) 0.4782(7) 0.4120(4) 0.077(3) Uani 1 1 d . . . . .
H22 H 0.574509 0.488326 0.421506 0.093 Uiso 1 1 calc R U . . .
C23 C 0.6333(4) 0.3881(7) 0.4149(4) 0.098(3) Uani 1 1 d . . . . .
H23 H 0.611334 0.336730 0.424878 0.118 Uiso 1 1 calc R U . . .
C24 C 0.6882(3) 0.3765(6) 0.4027(4) 0.085(3) Uani 1 1 d . . . . .
H24 H 0.705286 0.317087 0.404974 0.102 Uiso 1 1 calc R U . . .
C25 C 0.7179(3) 0.4562(6) 0.3868(3) 0.065(2) Uani 1 1 d . . . . .
H25 H 0.755147 0.447459 0.377939 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6292(2) 0.8087(6) 0.3479(3) 0.064(2) Uani 1 1 d . . . . .
H26A H 0.588730 0.815233 0.335292 0.077 Uiso 1 1 calc R U . . .
H26B H 0.636499 0.828224 0.391605 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6609(3) 0.8716(6) 0.3083(3) 0.054(2) Uani 1 1 d . . . . .
C28 C 0.6348(3) 0.9446(6) 0.2733(4) 0.086(3) Uani 1 1 d . . . . .
H28 H 0.595799 0.954093 0.272136 0.103 Uiso 1 1 calc R U . . .
C29 C 0.6671(4) 1.0030(6) 0.2401(4) 0.098(3) Uani 1 1 d . . . . .
H29 H 0.649937 1.050770 0.214775 0.118 Uiso 1 1 calc R U . . .
C30 C 0.7247(3) 0.9903(6) 0.2447(3) 0.078(3) Uani 1 1 d . . . . .
H30 H 0.747608 1.030409 0.223912 0.094 Uiso 1 1 calc R U . . .
C31 C 0.7476(3) 0.9166(5) 0.2808(3) 0.053(2) Uani 1 1 d . . . . .
H31 H 0.786608 0.907040 0.282447 0.064 Uiso 1 1 calc R U . . .
C32 C 0.9430(2) 0.8513(4) 0.6238(3) 0.0324(16) Uani 1 1 d . . . . .
C33 C 0.9567(2) 0.9164(5) 0.6727(3) 0.0380(17) Uani 1 1 d . . . . .
H33 H 0.987275 0.902696 0.702520 0.046 Uiso 1 1 calc R U . . .
C34 C 0.9272(3) 0.9997(5) 0.6789(3) 0.0437(18) Uani 1 1 d . . . . .
H34 H 0.938311 1.040360 0.712329 0.052 Uiso 1 1 calc R U . . .
C35 C 0.8817(3) 1.0232(5) 0.6362(4) 0.056(2) Uani 1 1 d . . . . .
H35 H 0.862041 1.079585 0.640042 0.067 Uiso 1 1 calc R U . . .
C36 C 0.8658(3) 0.9615(5) 0.5877(3) 0.055(2) Uani 1 1 d . . . . .
H36 H 0.834479 0.975481 0.558978 0.066 Uiso 1 1 calc R U . . .
C37 C 0.8960(3) 0.8784(5) 0.5813(3) 0.0506(19) Uani 1 1 d . . . . .
H37 H 0.884640 0.838723 0.547472 0.061 Uiso 1 1 calc R U . . .
C38 C 0.9392(2) 0.6613(4) 0.6384(3) 0.0342(16) Uani 1 1 d . . . . .
C39 C 0.9625(3) 0.5778(5) 0.6640(3) 0.0459(18) Uani 1 1 d . . . . .
H39 H 1.001959 0.572955 0.670070 0.055 Uiso 1 1 calc R U . . .
C40 C 0.9308(3) 0.5010(5) 0.6810(3) 0.058(2) Uani 1 1 d . . . . .
H40 H 0.949550 0.447887 0.698693 0.069 Uiso 1 1 calc R U . . .
C41 C 0.8727(3) 0.5018(5) 0.6725(3) 0.055(2) Uani 1 1 d . . . . .
H41 H 0.851296 0.450424 0.683722 0.067 Uiso 1 1 calc R U . . .
C42 C 0.8475(3) 0.5829(6) 0.6463(3) 0.057(2) Uani 1 1 d . . . . .
H42 H 0.808070 0.586100 0.639690 0.069 Uiso 1 1 calc R U . . .
C43 C 0.8794(2) 0.6605(4) 0.6295(3) 0.0425(17) Uani 1 1 d . . . . .
H43 H 0.860447 0.713368 0.611721 0.051 Uiso 1 1 calc R U . . .
C44 C 0.9866(2) 0.7373(5) 0.5428(3) 0.0388(18) Uani 1 1 d . . . . .
C45 C 1.0067(2) 0.8107(6) 0.5062(3) 0.058(2) Uani 1 1 d . . . . .
H45 H 1.010343 0.871025 0.523670 0.070 Uiso 1 1 calc R U . . .
C46 C 1.0212(2) 0.7979(7) 0.4458(3) 0.062(2) Uani 1 1 d . . . . .
H46 H 1.034467 0.849001 0.424076 0.074 Uiso 1 1 calc R U . . .
C47 C 1.0162(3) 0.7123(7) 0.4181(3) 0.059(2) Uani 1 1 d . . . . .
H47 H 1.027097 0.703557 0.377990 0.071 Uiso 1 1 calc R U . . .
C48 C 0.9949(3) 0.6377(6) 0.4499(3) 0.058(2) Uani 1 1 d . . . . .
H48 H 0.989963 0.578723 0.430673 0.070 Uiso 1 1 calc R U . . .
C49 C 0.9807(2) 0.6509(5) 0.5105(3) 0.0429(18) Uani 1 1 d . . . . .
H49 H 0.966500 0.599340 0.531003 0.052 Uiso 1 1 calc R U . . .
C50 C 1.0386(2) 0.7561(4) 0.6598(3) 0.0360(16) Uani 1 1 d . . . . .
C51 C 1.0440(2) 0.7396(4) 0.7249(3) 0.0470(18) Uani 1 1 d . . . . .
H51 H 1.011557 0.723253 0.743413 0.056 Uiso 1 1 calc R U . . .
C52 C 1.0952(3) 0.7465(4) 0.7631(3) 0.055(2) Uani 1 1 d . . . . .
H52 H 1.095877 0.736029 0.806161 0.066 Uiso 1 1 calc R U . . .
C53 C 1.1448(3) 0.7684(4) 0.7383(4) 0.063(2) Uani 1 1 d . . . . .
H53 H 1.179406 0.770489 0.763579 0.075 Uiso 1 1 calc R U . . .
C54 C 1.1413(3) 0.7877(5) 0.6732(4) 0.062(2) Uani 1 1 d . . . . .
H54 H 1.173586 0.805535 0.654997 0.074 Uiso 1 1 calc R U . . .
C55 C 1.0891(2) 0.7799(4) 0.6363(3) 0.0462(18) Uani 1 1 d . . . . .
H55 H 1.088138 0.791293 0.593350 0.055 Uiso 1 1 calc R U . . .
C56 C 0.4062(3) 0.6477(6) 0.3882(3) 0.056(2) Uani 1 1 d . . . . .
C57 C 0.3514(3) 0.6338(6) 0.4028(3) 0.079(3) Uani 1 1 d . . . . .
H57 H 0.327111 0.685814 0.398660 0.094 Uiso 1 1 calc R U . . .
C58 C 0.3288(4) 0.5489(8) 0.4233(4) 0.099(3) Uani 1 1 d . U . . .
H58 H 0.290909 0.543821 0.430557 0.119 Uiso 1 1 calc R U . . .
C59 C 0.3656(5) 0.4734(8) 0.4320(4) 0.111(4) Uani 1 1 d . U . . .
H59 H 0.352843 0.416714 0.447629 0.134 Uiso 1 1 calc R U . . .
C60 C 0.4209(5) 0.4797(7) 0.4182(4) 0.109(4) Uani 1 1 d . . . . .
H60 H 0.444809 0.427299 0.422078 0.131 Uiso 1 1 calc R U . . .
C61 C 0.4401(3) 0.5670(8) 0.3981(4) 0.085(3) Uani 1 1 d . . . . .
H61 H 0.477990 0.571619 0.390798 0.102 Uiso 1 1 calc R U . . .
C62 C 0.4765(2) 0.7969(7) 0.4117(3) 0.0509(18) Uani 1 1 d . . . . .
C63 C 0.5037(3) 0.7506(5) 0.4644(3) 0.067(2) Uani 1 1 d . . . . .
H63 H 0.493441 0.688421 0.472194 0.080 Uiso 1 1 calc R U . . .
C64 C 0.5457(3) 0.7938(8) 0.5058(3) 0.077(2) Uani 1 1 d . . . . .
H64 H 0.562659 0.759814 0.540157 0.093 Uiso 1 1 calc R U . . .
C65 C 0.5622(3) 0.8844(8) 0.4968(4) 0.084(3) Uani 1 1 d . . . . .
H65 H 0.590812 0.912208 0.523973 0.101 Uiso 1 1 calc R U . . .
C66 C 0.5360(3) 0.9337(6) 0.4474(4) 0.081(3) Uani 1 1 d . . . . .
H66 H 0.546028 0.996473 0.441241 0.098 Uiso 1 1 calc R U . . .
C67 C 0.4943(3) 0.8908(6) 0.4058(4) 0.068(2) Uani 1 1 d . . . . .
H67 H 0.477356 0.926525 0.372285 0.081 Uiso 1 1 calc R U . . .
C68 C 0.4548(3) 0.7330(7) 0.2937(4) 0.065(3) Uani 1 1 d . . . . .
C69 C 0.4602(3) 0.6473(7) 0.2636(4) 0.089(3) Uani 1 1 d . . . . .
H69 H 0.452250 0.592267 0.284964 0.106 Uiso 1 1 calc R U . . .
C70 C 0.4770(3) 0.6382(8) 0.2019(5) 0.100(3) Uani 1 1 d . U . . .
H70 H 0.480633 0.579291 0.183232 0.120 Uiso 1 1 calc R U . . .
C71 C 0.4873(3) 0.7185(9) 0.1723(5) 0.096(3) Uani 1 1 d . U . . .
H71 H 0.495905 0.713433 0.130933 0.115 Uiso 1 1 calc R U . . .
C72 C 0.4864(3) 0.8071(9) 0.1972(5) 0.112(4) Uani 1 1 d . . . . .
H72 H 0.496693 0.860896 0.175972 0.134 Uiso 1 1 calc R U . . .
C73 C 0.4684(3) 0.8105(8) 0.2588(4) 0.101(3) Uani 1 1 d . . . . .
H73 H 0.465606 0.869926 0.276984 0.121 Uiso 1 1 calc R U . . .
C74 C 0.3734(3) 0.8197(6) 0.3475(3) 0.059(2) Uani 1 1 d . . . . .
C75 C 0.3579(3) 0.8850(6) 0.3923(4) 0.078(3) Uani 1 1 d . . . . .
H75 H 0.381802 0.892376 0.429506 0.093 Uiso 1 1 calc R U . . .
C76 C 0.3093(4) 0.9383(7) 0.3838(5) 0.108(3) Uani 1 1 d . . . . .
H76 H 0.299965 0.979177 0.415185 0.129 Uiso 1 1 calc R U . . .
C77 C 0.2743(4) 0.9304(7) 0.3280(5) 0.095(3) Uani 1 1 d . . . . .
H77 H 0.243011 0.970379 0.320542 0.114 Uiso 1 1 calc R U . . .
C78 C 0.2846(4) 0.8651(7) 0.2833(4) 0.096(3) Uani 1 1 d . U . . .
H78 H 0.258589 0.855541 0.248026 0.115 Uiso 1 1 calc R U . . .
C79 C 0.3359(3) 0.8120(7) 0.2920(3) 0.087(3) Uani 1 1 d . . . . .
H79 H 0.344860 0.771367 0.260260 0.105 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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'
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
N4 Dy1 N1 115.58(16) . . ?
N4 Dy1 N5 136.64(17) . . ?
N1 Dy1 N5 68.09(15) . . ?
N4 Dy1 N3 82.42(15) . . ?
N1 Dy1 N3 112.69(15) . . ?
N5 Dy1 N3 138.59(19) . . ?
N4 Dy1 N2 65.36(16) . . ?
N1 Dy1 N2 65.72(14) . . ?
N5 Dy1 N2 133.66(15) . . ?
N3 Dy1 N2 66.64(16) . . ?
N4 Dy1 N7 155.61(15) . . ?
N1 Dy1 N7 70.06(15) . . ?
N5 Dy1 N7 67.74(18) . . ?
N3 Dy1 N7 73.87(16) . . ?
N2 Dy1 N7 99.22(16) . . ?
N4 Dy1 Cl1 89.57(12) . . ?
N1 Dy1 Cl1 151.08(10) . . ?
N5 Dy1 Cl1 83.94(12) . . ?
N3 Dy1 Cl1 83.23(12) . . ?
N2 Dy1 Cl1 142.32(11) . . ?
N7 Dy1 Cl1 93.17(12) . . ?
N4 Dy1 N6 73.48(16) . . ?
N1 Dy1 N6 86.13(16) . . ?
N5 Dy1 N6 63.49(18) . . ?
N3 Dy1 N6 154.35(16) . . ?
N2 Dy1 N6 109.39(16) . . ?
N7 Dy1 N6 130.81(16) . . ?
Cl1 Dy1 N6 87.88(12) . . ?
C2 N1 C6 118.1(5) . . ?
C2 N1 Dy1 120.8(4) . . ?
C6 N1 Dy1 119.2(4) . . ?
C8 N2 C14 109.6(5) . . ?
C8 N2 C1 108.1(4) . . ?
C14 N2 C1 109.8(5) . . ?
C8 N2 Dy1 114.0(3) . . ?
C14 N2 Dy1 101.8(3) . . ?
C1 N2 Dy1 113.3(3) . . ?
C13 N3 C9 117.6(6) . . ?
C13 N3 Dy1 121.2(4) . . ?
C9 N3 Dy1 118.7(4) . . ?
C15 N4 C19 116.2(6) . . ?
C15 N4 Dy1 115.8(4) . . ?
C19 N4 Dy1 126.6(4) . . ?
C26 N5 C20 108.1(5) . . ?
C26 N5 C7 111.9(5) . . ?
C20 N5 C7 107.1(5) . . ?
C26 N5 Dy1 107.0(4) . . ?
C20 N5 Dy1 109.3(3) . . ?
C7 N5 Dy1 113.3(3) . . ?
C25 N6 C21 115.4(6) . . ?
C25 N6 Dy1 127.5(4) . . ?
C21 N6 Dy1 116.9(5) . . ?
C31 N7 C27 115.4(6) . . ?
C31 N7 Dy1 126.9(4) . . ?
C27 N7 Dy1 116.0(5) . . ?
C44 B1 C50 109.7(4) . . ?
C44 B1 C32 108.2(5) . . ?
C50 B1 C32 108.9(5) . . ?
C44 B1 C38 108.7(5) . . ?
C50 B1 C38 110.7(5) . . ?
C32 B1 C38 110.6(4) . . ?
C62 B2 C56 111.0(6) . . ?
C62 B2 C68 109.3(5) . . ?
C56 B2 C68 111.4(7) . . ?
C62 B2 C74 109.7(6) . . ?
C56 B2 C74 108.2(6) . . ?
C68 B2 C74 107.0(6) . . ?
N2 C1 C2 113.7(4) . . ?
N2 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N2 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N1 C2 C3 122.9(5) . . ?
N1 C2 C1 117.2(5) . . ?
C3 C2 C1 119.7(5) . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N1 C6 C5 121.6(5) . . ?
N1 C6 C7 117.4(5) . . ?
C5 C6 C7 121.0(5) . . ?
C6 C7 N5 112.8(5) . . ?
C6 C7 H7A 109.0 . . ?
N5 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
N5 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 C9 111.2(5) . . ?
N2 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N3 C9 C10 121.4(7) . . ?
N3 C9 C8 115.3(6) . . ?
C10 C9 C8 123.2(5) . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 117.9(7) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
N3 C13 C12 122.8(7) . . ?
N3 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N2 C14 C15 111.0(5) . . ?
N2 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N4 C15 C16 122.6(6) . . ?
N4 C15 C14 114.6(6) . . ?
C16 C15 C14 122.7(6) . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 118.2(7) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 119.6(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N4 C19 C18 123.6(6) . . ?
N4 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
N5 C20 C21 110.8(5) . . ?
N5 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N6 C21 C22 122.3(8) . . ?
N6 C21 C20 115.3(6) . . ?
C22 C21 C20 122.4(7) . . ?
C23 C22 C21 121.3(8) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 117.7(8) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C25 117.9(8) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
N6 C25 C24 125.3(7) . . ?
N6 C25 H25 117.3 . . ?
C24 C25 H25 117.3 . . ?
C27 C26 N5 111.7(5) . . ?
C27 C26 H26A 109.3 . . ?
N5 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
N5 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
N7 C27 C28 122.9(7) . . ?
N7 C27 C26 114.8(6) . . ?
C28 C27 C26 122.0(7) . . ?
C29 C28 C27 119.1(7) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 119.4(8) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 118.0(7) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
N7 C31 C30 125.0(6) . . ?
N7 C31 H31 117.5 . . ?
C30 C31 H31 117.5 . . ?
C33 C32 C37 113.8(6) . . ?
C33 C32 B1 123.9(5) . . ?
C37 C32 B1 122.3(6) . . ?
C34 C33 C32 123.5(6) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C35 C34 C33 120.5(7) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 118.6(7) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 120.5(7) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 123.0(6) . . ?
C36 C37 H37 118.5 . . ?
C32 C37 H37 118.5 . . ?
C39 C38 C43 113.4(5) . . ?
C39 C38 B1 124.0(5) . . ?
C43 C38 B1 122.5(5) . . ?
C38 C39 C40 124.2(6) . . ?
C38 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
C41 C40 C39 121.6(7) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 116.3(6) . . ?
C40 C41 H41 121.8 . . ?
C42 C41 H41 121.8 . . ?
C41 C42 C43 122.2(6) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C38 122.3(6) . . ?
C42 C43 H43 118.9 . . ?
C38 C43 H43 118.9 . . ?
C49 C44 C45 112.9(6) . . ?
C49 C44 B1 124.1(6) . . ?
C45 C44 B1 122.8(6) . . ?
C46 C45 C44 123.7(8) . . ?
C46 C45 H45 118.2 . . ?
C44 C45 H45 118.2 . . ?
C47 C46 C45 120.6(8) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 119.3(7) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C47 C48 C49 119.8(7) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C44 123.7(7) . . ?
C48 C49 H49 118.2 . . ?
C44 C49 H49 118.2 . . ?
C55 C50 C51 114.2(5) . . ?
C55 C50 B1 123.9(6) . . ?
C51 C50 B1 121.9(5) . . ?
C52 C51 C50 123.4(6) . . ?
C52 C51 H51 118.3 . . ?
C50 C51 H51 118.3 . . ?
C53 C52 C51 121.1(6) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 117.4(6) . . ?
C52 C53 H53 121.3 . . ?
C54 C53 H53 121.3 . . ?
C55 C54 C53 119.7(6) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C50 C55 C54 124.1(6) . . ?
C50 C55 H55 118.0 . . ?
C54 C55 H55 118.0 . . ?
C57 C56 C61 112.8(8) . . ?
C57 C56 B2 123.3(7) . . ?
C61 C56 B2 123.8(7) . . ?
C56 C57 C58 126.3(8) . . ?
C56 C57 H57 116.9 . . ?
C58 C57 H57 116.9 . . ?
C59 C58 C57 116.6(9) . . ?
C59 C58 H58 121.7 . . ?
C57 C58 H58 121.7 . . ?
C60 C59 C58 121.6(10) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 118.2(10) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C60 C61 C56 124.4(9) . . ?
C60 C61 H61 117.8 . . ?
C56 C61 H61 117.8 . . ?
C63 C62 C67 113.5(7) . . ?
C63 C62 B2 124.2(8) . . ?
C67 C62 B2 122.3(7) . . ?
C64 C63 C62 122.7(8) . . ?
C64 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
C65 C64 C63 121.1(8) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C66 C65 C64 118.7(9) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
C65 C66 C67 120.4(9) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C62 123.6(8) . . ?
C66 C67 H67 118.2 . . ?
C62 C67 H67 118.2 . . ?
C69 C68 C73 113.8(8) . . ?
C69 C68 B2 125.7(8) . . ?
C73 C68 B2 120.2(9) . . ?
C68 C69 C70 124.0(9) . . ?
C68 C69 H69 118.0 . . ?
C70 C69 H69 118.0 . . ?
C71 C70 C69 116.6(10) . . ?
C71 C70 H70 121.7 . . ?
C69 C70 H70 121.7 . . ?
C70 C71 C72 125.7(11) . . ?
C70 C71 H71 117.2 . . ?
C72 C71 H71 117.2 . . ?
C71 C72 C73 114.2(11) . . ?
C71 C72 H72 122.9 . . ?
C73 C72 H72 122.9 . . ?
C68 C73 C72 125.6(11) . . ?
C68 C73 H73 117.2 . . ?
C72 C73 H73 117.2 . . ?
C75 C74 C79 115.9(7) . . ?
C75 C74 B2 122.8(7) . . ?
C79 C74 B2 121.0(7) . . ?
C76 C75 C74 123.2(8) . . ?
C76 C75 H75 118.4 . . ?
C74 C75 H75 118.4 . . ?
C75 C76 C77 119.2(9) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C78 C77 C76 121.3(9) . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C77 C78 C79 118.7(8) . . ?
C77 C78 H78 120.7 . . ?
C79 C78 H78 120.7 . . ?
C74 C79 C78 121.4(8) . . ?
C74 C79 H79 119.3 . . ?
C78 C79 H79 119.3 . . ?
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 N4 2.458(5) . ?
Dy1 N1 2.489(4) . ?
Dy1 N5 2.515(4) . ?
Dy1 N3 2.525(5) . ?
Dy1 N2 2.539(4) . ?
Dy1 N7 2.541(5) . ?
Dy1 Cl1 2.5835(16) . ?
Dy1 N6 2.619(5) . ?
N1 C2 1.346(6) . ?
N1 C6 1.351(6) . ?
N2 C8 1.472(6) . ?
N2 C14 1.473(7) . ?
N2 C1 1.483(6) . ?
N3 C13 1.346(7) . ?
N3 C9 1.360(6) . ?
N4 C15 1.348(7) . ?
N4 C19 1.350(7) . ?
N5 C26 1.488(8) . ?
N5 C20 1.488(7) . ?
N5 C7 1.504(7) . ?
N6 C25 1.339(8) . ?
N6 C21 1.342(7) . ?
N7 C31 1.344(7) . ?
N7 C27 1.358(7) . ?
B1 C44 1.632(8) . ?
B1 C50 1.640(8) . ?
B1 C32 1.642(8) . ?
B1 C38 1.643(8) . ?
B2 C62 1.632(9) . ?
B2 C56 1.639(10) . ?
B2 C68 1.645(10) . ?
B2 C74 1.650(9) . ?
C1 C2 1.489(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.387(7) . ?
C3 C4 1.356(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.488(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.502(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.371(8) . ?
C10 C11 1.356(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.507(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.377(8) . ?
C16 C17 1.381(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.355(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.493(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.372(9) . ?
C22 C23 1.371(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.485(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.379(8) . ?
C28 C29 1.372(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.403(7) . ?
C32 C37 1.411(7) . ?
C33 C34 1.382(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.387(7) . ?
C38 C43 1.407(7) . ?
C39 C40 1.390(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.368(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.399(8) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.401(7) . ?
C44 C45 1.410(8) . ?
C45 C46 1.383(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.343(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.378(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.385(7) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C55 1.386(6) . ?
C50 C51 1.402(7) . ?
C51 C52 1.388(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.376(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.411(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.395(7) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.380(8) . ?
C56 C61 1.396(9) . ?
C57 C58 1.401(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.376(11) . ?
C58 H58 0.9300 . ?
C59 C60 1.374(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.396(10) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.396(8) . ?
C62 C67 1.401(9) . ?
C63 C64 1.396(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.357(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.355(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.392(9) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.381(9) . ?
C68 C73 1.381(11) . ?
C69 C70 1.425(10) . ?
C69 H69 0.9300 . ?
C70 C71 1.333(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.361(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.427(10) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 C75 1.404(9) . ?
C74 C79 1.406(8) . ?
C75 C76 1.370(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.380(10) . ?
C76 H76 0.9300 . ?
C77 C78 1.367(10) . ?
C77 H77 0.9300 . ?
C78 C79 1.421(9) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N2 C1 C2 -159.2(5) . . . . ?
C14 N2 C1 C2 81.3(6) . . . . ?
Dy1 N2 C1 C2 -31.9(6) . . . . ?
C6 N1 C2 C3 -0.4(10) . . . . ?
Dy1 N1 C2 C3 -164.5(5) . . . . ?
C6 N1 C2 C1 173.5(6) . . . . ?
Dy1 N1 C2 C1 9.4(8) . . . . ?
N2 C1 C2 N1 15.7(8) . . . . ?
N2 C1 C2 C3 -170.1(6) . . . . ?
N1 C2 C3 C4 1.1(11) . . . . ?
C1 C2 C3 C4 -172.7(7) . . . . ?
C2 C3 C4 C5 -0.7(12) . . . . ?
C3 C4 C5 C6 -0.3(13) . . . . ?
C2 N1 C6 C5 -0.7(10) . . . . ?
Dy1 N1 C6 C5 163.7(6) . . . . ?
C2 N1 C6 C7 177.1(6) . . . . ?
Dy1 N1 C6 C7 -18.5(8) . . . . ?
C4 C5 C6 N1 1.0(12) . . . . ?
C4 C5 C6 C7 -176.7(7) . . . . ?
N1 C6 C7 N5 33.7(8) . . . . ?
C5 C6 C7 N5 -148.5(7) . . . . ?
C26 N5 C7 C6 89.3(6) . . . . ?
C20 N5 C7 C6 -152.4(5) . . . . ?
Dy1 N5 C7 C6 -31.8(7) . . . . ?
C14 N2 C8 C9 -151.5(5) . . . . ?
C1 N2 C8 C9 88.9(6) . . . . ?
Dy1 N2 C8 C9 -38.1(6) . . . . ?
C13 N3 C9 C10 -4.8(9) . . . . ?
Dy1 N3 C9 C10 157.9(5) . . . . ?
C13 N3 C9 C8 171.9(5) . . . . ?
Dy1 N3 C9 C8 -25.4(6) . . . . ?
N2 C8 C9 N3 42.2(7) . . . . ?
N2 C8 C9 C10 -141.2(6) . . . . ?
N3 C9 C10 C11 4.0(10) . . . . ?
C8 C9 C10 C11 -172.4(6) . . . . ?
C9 C10 C11 C12 -1.6(11) . . . . ?
C10 C11 C12 C13 0.1(12) . . . . ?
C9 N3 C13 C12 3.3(10) . . . . ?
Dy1 N3 C13 C12 -158.9(5) . . . . ?
C11 C12 C13 N3 -1.0(11) . . . . ?
C8 N2 C14 C15 64.3(5) . . . . ?
C1 N2 C14 C15 -177.1(4) . . . . ?
Dy1 N2 C14 C15 -56.7(4) . . . . ?
C19 N4 C15 C16 1.4(8) . . . . ?
Dy1 N4 C15 C16 -165.7(4) . . . . ?
C19 N4 C15 C14 -179.6(5) . . . . ?
Dy1 N4 C15 C14 13.3(6) . . . . ?
N2 C14 C15 N4 32.2(6) . . . . ?
N2 C14 C15 C16 -148.8(5) . . . . ?
N4 C15 C16 C17 0.1(9) . . . . ?
C14 C15 C16 C17 -178.9(5) . . . . ?
C15 C16 C17 C18 -1.8(9) . . . . ?
C16 C17 C18 C19 2.0(10) . . . . ?
C15 N4 C19 C18 -1.2(9) . . . . ?
Dy1 N4 C19 C18 164.4(5) . . . . ?
C17 C18 C19 N4 -0.6(10) . . . . ?
C26 N5 C20 C21 -170.4(5) . . . . ?
C7 N5 C20 C21 68.8(6) . . . . ?
Dy1 N5 C20 C21 -54.4(6) . . . . ?
C25 N6 C21 C22 1.7(10) . . . . ?
Dy1 N6 C21 C22 -173.8(6) . . . . ?
C25 N6 C21 C20 179.9(6) . . . . ?
Dy1 N6 C21 C20 4.4(7) . . . . ?
N5 C20 C21 N6 32.8(8) . . . . ?
N5 C20 C21 C22 -149.0(7) . . . . ?
N6 C21 C22 C23 -2.4(12) . . . . ?
C20 C21 C22 C23 179.5(7) . . . . ?
C21 C22 C23 C24 2.2(13) . . . . ?
C22 C23 C24 C25 -1.4(12) . . . . ?
C21 N6 C25 C24 -1.0(11) . . . . ?
Dy1 N6 C25 C24 173.9(5) . . . . ?
C23 C24 C25 N6 0.9(12) . . . . ?
C20 N5 C26 C27 170.1(5) . . . . ?
C7 N5 C26 C27 -72.2(6) . . . . ?
Dy1 N5 C26 C27 52.5(6) . . . . ?
C31 N7 C27 C28 -2.6(10) . . . . ?
Dy1 N7 C27 C28 -168.8(6) . . . . ?
C31 N7 C27 C26 -176.8(6) . . . . ?
Dy1 N7 C27 C26 17.0(7) . . . . ?
N5 C26 C27 N7 -48.2(8) . . . . ?
N5 C26 C27 C28 137.6(7) . . . . ?
N7 C27 C28 C29 3.0(13) . . . . ?
C26 C27 C28 C29 176.8(8) . . . . ?
C27 C28 C29 C30 -2.8(14) . . . . ?
C28 C29 C30 C31 2.4(13) . . . . ?
C27 N7 C31 C30 2.3(10) . . . . ?
Dy1 N7 C31 C30 166.7(5) . . . . ?
C29 C30 C31 N7 -2.2(12) . . . . ?
C44 B1 C32 C33 -137.2(5) . . . . ?
C50 B1 C32 C33 -18.0(7) . . . . ?
C38 B1 C32 C33 103.8(6) . . . . ?
C44 B1 C32 C37 44.6(7) . . . . ?
C50 B1 C32 C37 163.8(5) . . . . ?
C38 B1 C32 C37 -74.4(7) . . . . ?
C37 C32 C33 C34 -0.3(8) . . . . ?
B1 C32 C33 C34 -178.7(5) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
C33 C34 C35 C36 0.8(10) . . . . ?
C34 C35 C36 C37 -1.5(10) . . . . ?
C35 C36 C37 C32 1.4(10) . . . . ?
C33 C32 C37 C36 -0.5(9) . . . . ?
B1 C32 C37 C36 177.9(5) . . . . ?
C44 B1 C38 C39 90.7(7) . . . . ?
C50 B1 C38 C39 -29.9(8) . . . . ?
C32 B1 C38 C39 -150.6(6) . . . . ?
C44 B1 C38 C43 -85.8(6) . . . . ?
C50 B1 C38 C43 153.7(5) . . . . ?
C32 B1 C38 C43 32.9(8) . . . . ?
C43 C38 C39 C40 -1.7(9) . . . . ?
B1 C38 C39 C40 -178.4(6) . . . . ?
C38 C39 C40 C41 1.3(10) . . . . ?
C39 C40 C41 C42 -0.3(10) . . . . ?
C40 C41 C42 C43 -0.1(10) . . . . ?
C41 C42 C43 C38 -0.4(10) . . . . ?
C39 C38 C43 C42 1.3(8) . . . . ?
B1 C38 C43 C42 178.1(6) . . . . ?
C50 B1 C44 C49 101.9(6) . . . . ?
C32 B1 C44 C49 -139.5(5) . . . . ?
C38 B1 C44 C49 -19.3(7) . . . . ?
C50 B1 C44 C45 -72.6(7) . . . . ?
C32 B1 C44 C45 46.1(7) . . . . ?
C38 B1 C44 C45 166.3(5) . . . . ?
C49 C44 C45 C46 -2.5(9) . . . . ?
B1 C44 C45 C46 172.6(5) . . . . ?
C44 C45 C46 C47 0.5(10) . . . . ?
C45 C46 C47 C48 2.0(10) . . . . ?
C46 C47 C48 C49 -2.3(10) . . . . ?
C47 C48 C49 C44 0.2(9) . . . . ?
C45 C44 C49 C48 2.1(8) . . . . ?
B1 C44 C49 C48 -172.9(5) . . . . ?
C44 B1 C50 C55 21.5(8) . . . . ?
C32 B1 C50 C55 -96.8(6) . . . . ?
C38 B1 C50 C55 141.4(5) . . . . ?
C44 B1 C50 C51 -160.9(5) . . . . ?
C32 B1 C50 C51 80.9(7) . . . . ?
C38 B1 C50 C51 -40.9(7) . . . . ?
C55 C50 C51 C52 0.1(8) . . . . ?
B1 C50 C51 C52 -177.8(5) . . . . ?
C50 C51 C52 C53 -1.4(9) . . . . ?
C51 C52 C53 C54 2.7(9) . . . . ?
C52 C53 C54 C55 -2.8(10) . . . . ?
C51 C50 C55 C54 -0.3(9) . . . . ?
B1 C50 C55 C54 177.5(6) . . . . ?
C53 C54 C55 C50 1.7(10) . . . . ?
C62 B2 C56 C57 114.0(7) . . . . ?
C68 B2 C56 C57 -123.9(7) . . . . ?
C74 B2 C56 C57 -6.5(9) . . . . ?
C62 B2 C56 C61 -67.1(9) . . . . ?
C68 B2 C56 C61 55.1(9) . . . . ?
C74 B2 C56 C61 172.4(6) . . . . ?
C61 C56 C57 C58 -2.3(11) . . . . ?
B2 C56 C57 C58 176.8(8) . . . . ?
C56 C57 C58 C59 2.8(14) . . . . ?
C57 C58 C59 C60 -3.3(14) . . . . ?
C58 C59 C60 C61 3.5(15) . . . . ?
C59 C60 C61 C56 -3.1(14) . . . . ?
C57 C56 C61 C60 2.4(12) . . . . ?
B2 C56 C61 C60 -176.7(8) . . . . ?
C56 B2 C62 C63 12.8(9) . . . . ?
C68 B2 C62 C63 -110.5(7) . . . . ?
C74 B2 C62 C63 132.4(6) . . . . ?
C56 B2 C62 C67 -167.2(6) . . . . ?
C68 B2 C62 C67 69.5(8) . . . . ?
C74 B2 C62 C67 -47.6(8) . . . . ?
C67 C62 C63 C64 -1.7(9) . . . . ?
B2 C62 C63 C64 178.3(6) . . . . ?
C62 C63 C64 C65 0.3(11) . . . . ?
C63 C64 C65 C66 1.6(12) . . . . ?
C64 C65 C66 C67 -1.9(12) . . . . ?
C65 C66 C67 C62 0.3(12) . . . . ?
C63 C62 C67 C66 1.5(10) . . . . ?
B2 C62 C67 C66 -178.6(6) . . . . ?
C62 B2 C68 C69 120.7(8) . . . . ?
C56 B2 C68 C69 -2.4(10) . . . . ?
C74 B2 C68 C69 -120.5(8) . . . . ?
C62 B2 C68 C73 -66.2(9) . . . . ?
C56 B2 C68 C73 170.8(7) . . . . ?
C74 B2 C68 C73 52.7(9) . . . . ?
C73 C68 C69 C70 -1.1(11) . . . . ?
B2 C68 C69 C70 172.4(7) . . . . ?
C68 C69 C70 C71 -0.8(12) . . . . ?
C69 C70 C71 C72 4.2(14) . . . . ?
C70 C71 C72 C73 -5.0(14) . . . . ?
C69 C68 C73 C72 0.1(12) . . . . ?
B2 C68 C73 C72 -173.8(7) . . . . ?
C71 C72 C73 C68 2.7(13) . . . . ?
C62 B2 C74 C75 -28.5(9) . . . . ?
C56 B2 C74 C75 92.8(8) . . . . ?
C68 B2 C74 C75 -147.1(7) . . . . ?
C62 B2 C74 C79 157.8(7) . . . . ?
C56 B2 C74 C79 -81.0(8) . . . . ?
C68 B2 C74 C79 39.2(9) . . . . ?
C79 C74 C75 C76 0.5(12) . . . . ?
B2 C74 C75 C76 -173.6(7) . . . . ?
C74 C75 C76 C77 -2.1(14) . . . . ?
C75 C76 C77 C78 5.5(15) . . . . ?
C76 C77 C78 C79 -7.1(14) . . . . ?
C75 C74 C79 C78 -2.1(11) . . . . ?
B2 C74 C79 C78 172.0(7) . . . . ?
C77 C78 C79 C74 5.4(13) . . . . ?
