#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:42:38 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717002.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_7717002
loop_
_publ_author_name
'Zhou, Xuejuan'
'Qin, Huiliang'
'Zeng, Zhaopeng'
'Luo, Shuchang'
'Yang, Tao'
'Cen, Peipei'
'Liu, Xiangyu'
_publ_section_title
;
 Modulation of the magnetic properties of mononuclear Dy(III) complexes by
 tuning the coordination geometry and local symmetry.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16219
_journal_page_last               16228
_journal_paper_doi               10.1039/d4dt02135e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C34 H30 Cl4 Dy N8 O6, 2(C H2 Cl2), C24 H20 B'
_chemical_formula_sum            'C60 H54 B Cl8 Dy N8 O6'
_chemical_formula_weight         1440.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.964(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.429(5)
_cell_length_b                   16.344(6)
_cell_length_c                   30.943(10)
_cell_measurement_reflns_used    8428
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.34
_cell_volume                     6271(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            132829
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         1.410
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         14346
_refine_ls_number_restraints     584
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0417
_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)+(0.0485P)²+7.1537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12974
_reflns_number_total             14346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02135e2.cif
_cod_data_source_block           xj82
_cod_depositor_comments
'Adding full bibliography for 7717000--7717002.cif.'
_cod_database_code               7717002
_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_max   0.857
_shelx_estimated_absorpt_t_min   0.832
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl6-C59 = C59-Cl5
 1.79 with sigma of 0.02
 Cl5A-C59A = C59A-Cl6A
 1.79 with sigma of 0.02
 Cl6-Cl5
 2.924 with sigma of 0.04
 Cl5A-Cl6A
 2.924 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C59, Cl5, Cl6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C59A, Cl6A, Cl5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(Cl5A)=Sof(Cl6A)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C59)=Sof(H59A)=Sof(H59B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C31(H31A,H31B), C32(H32A,H32B), C59(H59A,
 H59B), C60(H60A,H60B), C59A(H59C,H59D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C14(H14), C15(H15), C16(H16), C25(H25),
 C26(H26), C27(H27), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.24915(2) 0.71747(2) 0.42954(2) 0.04412(6) Uani 1 1 d . . . . .
Cl1 Cl -0.07766(9) 0.64863(6) 0.39891(4) 0.0663(3) Uani 1 1 d . U . . .
Cl2 Cl 0.08079(9) 0.88141(8) 0.50913(4) 0.0731(3) Uani 1 1 d . U . . .
Cl3 Cl 0.53186(12) 0.54260(8) 0.43317(4) 0.0874(4) Uani 1 1 d . U . . .
Cl4 Cl 0.41758(14) 0.80576(10) 0.33782(6) 0.1067(5) Uani 1 1 d . U . . .
O1 O 0.0880(2) 0.73271(16) 0.45552(8) 0.0533(6) Uani 1 1 d . U . . .
O2 O -0.3685(3) 0.8774(3) 0.40806(14) 0.0973(12) Uani 1 1 d . U . . .
O3 O -0.3028(4) 0.9719(3) 0.44923(14) 0.1132(15) Uani 1 1 d . U . . .
O4 O 0.4081(2) 0.69026(19) 0.40873(10) 0.0666(7) Uani 1 1 d . U . . .
O5 O 0.7957(3) 0.5643(3) 0.31089(16) 0.1175(16) Uani 1 1 d . U . . .
O6 O 0.7702(4) 0.6818(4) 0.28043(17) 0.1304(18) Uani 1 1 d . U . . .
N8 N 0.2645(3) 0.6539(2) 0.50603(11) 0.0584(8) Uani 1 1 d . U . . .
N1 N -0.2949(3) 0.9066(3) 0.43074(12) 0.0725(10) Uani 1 1 d . U . . .
N2 N 0.7470(3) 0.6290(4) 0.30592(16) 0.0899(13) Uani 1 1 d . U . . .
N3 N 0.1406(2) 0.79405(18) 0.36811(9) 0.0476(6) Uani 1 1 d . U . . .
N4 N 0.1977(3) 0.6412(2) 0.35975(11) 0.0624(8) Uani 1 1 d . U . . .
N5 N 0.2118(3) 0.5634(2) 0.43752(13) 0.0673(9) Uani 1 1 d . U . . .
N6 N 0.3633(3) 0.7897(2) 0.48816(11) 0.0606(8) Uani 1 1 d . U . . .
N7 N 0.2573(2) 0.87853(18) 0.42591(10) 0.0519(7) Uani 1 1 d . U . . .
C1 C -0.0023(3) 0.7709(2) 0.45051(11) 0.0452(7) Uani 1 1 d . U . . .
C2 C -0.0906(3) 0.7435(2) 0.42376(11) 0.0470(7) Uani 1 1 d . U . . .
C3 C -0.1854(3) 0.7867(2) 0.41610(12) 0.0527(8) Uani 1 1 d . U . . .
H3 H -0.241622 0.766338 0.397802 0.063 Uiso 1 1 calc R U . . .
C4 C -0.1938(3) 0.8614(2) 0.43661(12) 0.0541(8) Uani 1 1 d . U . . .
C5 C -0.1129(3) 0.8915(2) 0.46483(12) 0.0537(8) Uani 1 1 d . U . . .
H5 H -0.121208 0.941281 0.478795 0.064 Uiso 1 1 calc R U . . .
C6 C -0.0202(3) 0.8471(2) 0.47199(11) 0.0496(7) Uani 1 1 d . U . . .
C7 C 0.4853(3) 0.6759(2) 0.38406(13) 0.0529(8) Uani 1 1 d . U . . .
C8 C 0.5557(3) 0.6082(2) 0.39128(12) 0.0531(8) Uani 1 1 d . U . . .
C9 C 0.6391(3) 0.5927(3) 0.36581(14) 0.0611(9) Uani 1 1 d . U . . .
H9 H 0.683503 0.547476 0.371105 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6561(3) 0.6456(3) 0.33206(15) 0.0658(10) Uani 1 1 d . U . . .
C11 C 0.5896(4) 0.7110(3) 0.32271(15) 0.0694(11) Uani 1 1 d . U . . .
H11 H 0.600833 0.744953 0.299336 0.083 Uiso 1 1 calc R U . . .
C12 C 0.5063(4) 0.7254(2) 0.34850(15) 0.0626(9) Uani 1 1 d . U . . .
C13 C 0.0923(3) 0.7522(3) 0.33480(11) 0.0548(8) Uani 1 1 d . U . . .
C14 C 0.0138(4) 0.7881(3) 0.30687(15) 0.0772(12) Uani 1 1 d . U . . .
H14 H -0.017588 0.758868 0.283493 0.093 Uiso 1 1 calc R U . . .
C15 C -0.0170(4) 0.8674(3) 0.31419(17) 0.0870(14) Uani 1 1 d . U . . .
H15 H -0.071844 0.891305 0.296548 0.104 Uiso 1 1 calc R U . . .
C16 C 0.0326(4) 0.9105(3) 0.34702(15) 0.0732(11) Uani 1 1 d . U . . .
H16 H 0.013444 0.964493 0.351959 0.088 Uiso 1 1 calc R U . . .
C17 C 0.1135(3) 0.8722(2) 0.37348(12) 0.0526(8) Uani 1 1 d . U . . .
C18 C 0.1302(3) 0.6666(3) 0.32990(12) 0.0584(9) Uani 1 1 d . U . . .
C19 C 0.0842(5) 0.6195(3) 0.29085(16) 0.0873(15) Uani 1 1 d . U . . .
H19A H 0.105805 0.645189 0.264922 0.131 Uiso 1 1 calc R U . . .
H19B H 0.006898 0.619186 0.290588 0.131 Uiso 1 1 calc R U . . .
H19C H 0.110573 0.564339 0.292248 0.131 Uiso 1 1 calc R U . . .
C20 C 0.2394(4) 0.5576(3) 0.36014(17) 0.0783(13) Uani 1 1 d . U . . .
H20A H 0.317545 0.558160 0.363407 0.094 Uiso 1 1 calc R U . . .
H20B H 0.217158 0.530223 0.333189 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1943(4) 0.5135(3) 0.39790(19) 0.0846(14) Uani 1 1 d . U . . .
H21A H 0.117801 0.503844 0.391797 0.101 Uiso 1 1 calc R U . . .
H21B H 0.229799 0.460961 0.402129 0.101 Uiso 1 1 calc R U . . .
C22 C 0.1907(4) 0.5312(3) 0.47361(19) 0.0744(12) Uani 1 1 d . U . . .
C23 C 0.1463(5) 0.4459(3) 0.4787(3) 0.111(2) Uani 1 1 d . U . . .
H23A H 0.106069 0.429996 0.452476 0.167 Uiso 1 1 calc R U . . .
H23B H 0.099770 0.445258 0.502255 0.167 Uiso 1 1 calc R U . . .
H23C H 0.204719 0.408290 0.484754 0.167 Uiso 1 1 calc R U . . .
C24 C 0.2168(3) 0.5824(3) 0.51287(16) 0.0691(11) Uani 1 1 d . U . . .
C25 C 0.1977(4) 0.5567(4) 0.55499(19) 0.0889(15) Uani 1 1 d . U . . .
H25 H 0.162652 0.507530 0.559619 0.107 Uiso 1 1 calc R U . . .
C26 C 0.2319(5) 0.6056(4) 0.58895(19) 0.0956(16) Uani 1 1 d . U . . .
H26 H 0.219624 0.589923 0.617072 0.115 Uiso 1 1 calc R U . . .
C27 C 0.2839(4) 0.6772(4) 0.58200(16) 0.0853(14) Uani 1 1 d . U . . .
H27 H 0.308704 0.709880 0.605193 0.102 Uiso 1 1 calc R U . . .
C28 C 0.2996(3) 0.7009(3) 0.53938(13) 0.0642(10) Uani 1 1 d . U . . .
C29 C 0.3570(3) 0.7759(3) 0.52859(13) 0.0640(10) Uani 1 1 d . U . . .
C30 C 0.4050(5) 0.8291(4) 0.56452(16) 0.0950(18) Uani 1 1 d . U . . .
H30A H 0.453934 0.797391 0.583123 0.142 Uiso 1 1 calc R U . . .
H30B H 0.348484 0.850285 0.580962 0.142 Uiso 1 1 calc R U . . .
H30C H 0.443275 0.873710 0.552437 0.142 Uiso 1 1 calc R U . . .
C31 C 0.4201(4) 0.8604(3) 0.47233(16) 0.0711(11) Uani 1 1 d . U . . .
H31A H 0.464253 0.844495 0.449089 0.085 Uiso 1 1 calc R U . . .
H31B H 0.466428 0.884353 0.495496 0.085 Uiso 1 1 calc R U . . .
C32 C 0.3348(4) 0.9213(3) 0.45601(15) 0.0694(11) Uani 1 1 d . U . . .
H32A H 0.298235 0.943419 0.480114 0.083 Uiso 1 1 calc R U . . .
H32B H 0.367950 0.966163 0.441292 0.083 Uiso 1 1 calc R U . . .
C33 C 0.1800(3) 0.9181(2) 0.40701(12) 0.0544(8) Uani 1 1 d . U . . .
C34 C 0.1550(5) 1.0069(3) 0.41423(16) 0.0770(13) Uani 1 1 d . U . . .
H34A H 0.195768 1.025997 0.439711 0.116 Uiso 1 1 calc R U . . .
H34B H 0.079343 1.013026 0.417953 0.116 Uiso 1 1 calc R U . . .
H34C H 0.173771 1.038230 0.389629 0.116 Uiso 1 1 calc R U . . .
Cl5 Cl 0.8312(3) 0.5551(3) 0.15591(12) 0.1712(17) Uani 0.750(5) 1 d D U P A 1
Cl6 Cl 0.8088(3) 0.4137(3) 0.20858(15) 0.1438(13) Uani 0.750(5) 1 d D U P A 1
C59 C 0.8647(13) 0.5059(9) 0.2042(5) 0.159(4) Uani 0.750(5) 1 d D U P A 1
H59A H 0.942522 0.500053 0.207619 0.191 Uiso 0.750(5) 1 calc R U P A 1
H59B H 0.843073 0.540053 0.227766 0.191 Uiso 0.750(5) 1 calc R U P A 1
Cl7 Cl 1.0801(3) 0.8482(2) 0.62725(9) 0.1767(10) Uani 1 1 d . U . . .
Cl8 Cl 1.07446(17) 0.91205(13) 0.71525(7) 0.1294(6) Uani 1 1 d . U . . .
C60 C 1.0688(9) 0.8281(5) 0.6825(3) 0.155(3) Uani 1 1 d . U . . .
H60A H 1.000988 0.800222 0.685769 0.186 Uiso 1 1 calc R U . . .
H60B H 1.126335 0.791031 0.692384 0.186 Uiso 1 1 calc R U . . .
C35 C 0.5841(3) 0.6922(2) 0.67769(12) 0.0540(8) Uani 1 1 d . U . . .
C36 C 0.5757(4) 0.6077(3) 0.68482(14) 0.0688(11) Uani 1 1 d . U . . .
H36 H 0.635822 0.575289 0.681077 0.083 Uiso 1 1 calc R U . . .
C37 C 0.4839(5) 0.5701(3) 0.69700(15) 0.0818(13) Uani 1 1 d . U . . .
H37 H 0.483316 0.513899 0.701516 0.098 Uiso 1 1 calc R U . . .
C38 C 0.3933(4) 0.6150(4) 0.70250(15) 0.0826(14) Uani 1 1 d . U . . .
H38 H 0.330253 0.589301 0.709697 0.099 Uiso 1 1 calc R U . . .
C39 C 0.3958(4) 0.6985(4) 0.69736(15) 0.0798(13) Uani 1 1 d . U . . .
H39 H 0.335246 0.729890 0.702032 0.096 Uiso 1 1 calc R U . . .
C40 C 0.4906(3) 0.7360(3) 0.68497(13) 0.0644(10) Uani 1 1 d . U . . .
H40 H 0.491181 0.792498 0.681460 0.077 Uiso 1 1 calc R U . . .
C41 C 0.7011(3) 0.8317(2) 0.67076(14) 0.0620(9) Uani 1 1 d . U . . .
C42 C 0.6356(4) 0.8936(3) 0.65133(18) 0.0761(12) Uani 1 1 d . U . . .
H42 H 0.583805 0.878981 0.629566 0.091 Uiso 1 1 calc R U . . .
C43 C 0.6445(5) 0.9757(3) 0.6631(2) 0.0902(15) Uani 1 1 d . U . . .
H43 H 0.598995 1.014257 0.649388 0.108 Uiso 1 1 calc R U . . .
C44 C 0.7180(5) 0.9990(3) 0.6939(2) 0.0954(16) Uani 1 1 d . U . . .
H44 H 0.724156 1.053891 0.701545 0.115 Uiso 1 1 calc R U . . .
C45 C 0.7836(5) 0.9432(4) 0.7141(2) 0.0960(16) Uani 1 1 d . U . . .
H45 H 0.834639 0.959743 0.735758 0.115 Uiso 1 1 calc R U . . .
C46 C 0.7749(4) 0.8587(3) 0.70253(17) 0.0798(13) Uani 1 1 d . U . . .
H46 H 0.820603 0.820997 0.716917 0.096 Uiso 1 1 calc R U . . .
C47 C 0.8009(3) 0.6855(2) 0.66896(13) 0.0583(9) Uani 1 1 d . U . . .
C48 C 0.8273(4) 0.6549(3) 0.71026(16) 0.0794(12) Uani 1 1 d . U . . .
H48 H 0.776935 0.660242 0.730953 0.095 Uiso 1 1 calc R U . . .
C49 C 0.9243(5) 0.6168(4) 0.7223(2) 0.0946(15) Uani 1 1 d . U . . .
H49 H 0.937382 0.597038 0.750384 0.113 Uiso 1 1 calc R U . . .
C50 C 1.0009(5) 0.6084(4) 0.6929(2) 0.0961(16) Uani 1 1 d . U . . .
H50 H 1.066927 0.584008 0.700850 0.115 Uiso 1 1 calc R U . . .
C51 C 0.9785(4) 0.6366(4) 0.6519(2) 0.0887(14) Uani 1 1 d . U . . .
H51 H 1.028912 0.629857 0.631336 0.106 Uiso 1 1 calc R U . . .
C52 C 0.8816(4) 0.6750(3) 0.64058(16) 0.0725(11) Uani 1 1 d . U . . .
H52 H 0.869807 0.694869 0.612483 0.087 Uiso 1 1 calc R U . . .
C53 C 0.6640(3) 0.7280(2) 0.60271(12) 0.0519(8) Uani 1 1 d . U . . .
C54 C 0.7136(5) 0.7802(3) 0.57476(16) 0.0763(12) Uani 1 1 d . U . . .
H54 H 0.758739 0.821014 0.586563 0.092 Uiso 1 1 calc R U . . .
C55 C 0.6988(5) 0.7743(3) 0.53012(17) 0.0887(15) Uani 1 1 d . U . . .
H55 H 0.733544 0.810854 0.512771 0.106 Uiso 1 1 calc R U . . .
C56 C 0.6332(5) 0.7148(3) 0.51125(15) 0.0787(13) Uani 1 1 d . U . . .
H56 H 0.622374 0.710903 0.481272 0.094 Uiso 1 1 calc R U . . .
C57 C 0.5837(4) 0.6608(3) 0.53785(13) 0.0665(10) Uani 1 1 d . U . . .
H57 H 0.539554 0.619648 0.525772 0.080 Uiso 1 1 calc R U . . .
C58 C 0.5992(3) 0.6677(2) 0.58223(12) 0.0553(8) Uani 1 1 d . U . . .
H58 H 0.564964 0.630378 0.599355 0.066 Uiso 1 1 calc R U . . .
B1 B 0.6877(4) 0.7342(3) 0.65556(15) 0.0537(9) Uani 1 1 d . U . . .
C59A C 0.873(3) 0.4763(19) 0.1728(13) 0.166(5) Uani 0.250(5) 1 d D U P A 2
H59C H 0.867230 0.496394 0.143272 0.199 Uiso 0.250(5) 1 calc R U P A 2
H59D H 0.939630 0.445754 0.177274 0.199 Uiso 0.250(5) 1 calc R U P A 2
Cl5A Cl 0.8738(12) 0.5585(9) 0.2088(5) 0.181(4) Uani 0.250(5) 1 d D U P A 2
Cl6A Cl 0.7643(13) 0.4131(10) 0.1814(6) 0.190(5) Uani 0.250(5) 1 d D U P A 2
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 N8 74.02(10) . . ?
O1 Dy1 N3 76.91(9) . . ?
O1 Dy1 N4 100.51(11) . . ?
O1 Dy1 N5 84.38(11) . . ?
O1 Dy1 N6 99.43(11) . . ?
O1 Dy1 N7 86.66(9) . . ?
O4 Dy1 O1 173.49(11) . . ?
O4 Dy1 N8 100.30(11) . . ?
O4 Dy1 N3 108.80(11) . . ?
O4 Dy1 N4 80.07(11) . . ?
O4 Dy1 N5 90.10(12) . . ?
O4 Dy1 N6 80.23(11) . . ?
O4 Dy1 N7 98.85(11) . . ?
N8 Dy1 N7 116.13(10) . . ?
N3 Dy1 N8 150.90(9) . . ?
N3 Dy1 N7 60.25(9) . . ?
N4 Dy1 N8 125.54(12) . . ?
N4 Dy1 N3 61.49(11) . . ?
N4 Dy1 N5 64.19(13) . . ?
N4 Dy1 N7 117.56(11) . . ?
N5 Dy1 N8 61.35(12) . . ?
N5 Dy1 N3 117.18(11) . . ?
N5 Dy1 N7 171.04(11) . . ?
N6 Dy1 N8 61.68(12) . . ?
N6 Dy1 N3 122.94(11) . . ?
N6 Dy1 N4 160.04(11) . . ?
N6 Dy1 N5 119.04(12) . . ?
N6 Dy1 N7 62.70(10) . . ?
C1 O1 Dy1 144.3(2) . . ?
C7 O4 Dy1 161.0(3) . . ?
C24 N8 Dy1 119.5(3) . . ?
C24 N8 C28 120.4(4) . . ?
C28 N8 Dy1 118.5(3) . . ?
O2 N1 O3 122.3(4) . . ?
O2 N1 C4 118.9(4) . . ?
O3 N1 C4 118.8(4) . . ?
O5 N2 C10 119.1(5) . . ?
O6 N2 O5 123.9(5) . . ?
O6 N2 C10 117.0(5) . . ?
C13 N3 Dy1 120.1(2) . . ?
C17 N3 Dy1 119.8(2) . . ?
C17 N3 C13 118.7(3) . . ?
C18 N4 Dy1 124.8(3) . . ?
C18 N4 C20 121.8(4) . . ?
C20 N4 Dy1 112.6(3) . . ?
C21 N5 Dy1 118.5(3) . . ?
C22 N5 Dy1 122.4(3) . . ?
C22 N5 C21 118.1(4) . . ?
C29 N6 Dy1 123.6(3) . . ?
C29 N6 C31 122.2(4) . . ?
C31 N6 Dy1 113.1(3) . . ?
C32 N7 Dy1 118.2(2) . . ?
C33 N7 Dy1 119.9(2) . . ?
C33 N7 C32 119.5(3) . . ?
O1 C1 C2 123.9(3) . . ?
O1 C1 C6 121.8(3) . . ?
C2 C1 C6 114.2(3) . . ?
C1 C2 Cl1 116.9(3) . . ?
C3 C2 Cl1 118.9(3) . . ?
C3 C2 C1 124.2(3) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(4) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 N1 118.8(4) . . ?
C5 C4 N1 118.9(4) . . ?
C5 C4 C3 122.1(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 Cl2 117.3(3) . . ?
C5 C6 Cl2 119.9(3) . . ?
C5 C6 C1 122.8(3) . . ?
O4 C7 C8 121.7(4) . . ?
O4 C7 C12 123.1(4) . . ?
C12 C7 C8 115.2(3) . . ?
C7 C8 Cl3 117.9(3) . . ?
C9 C8 Cl3 119.6(3) . . ?
C9 C8 C7 122.5(4) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 N2 117.8(4) . . ?
C11 C10 N2 120.4(5) . . ?
C11 C10 C9 121.7(4) . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.7(4) . . ?
C12 C11 H11 120.7 . . ?
C7 C12 Cl4 115.8(3) . . ?
C11 C12 Cl4 121.1(4) . . ?
C11 C12 C7 123.1(4) . . ?
N3 C13 C14 121.3(4) . . ?
N3 C13 C18 115.4(3) . . ?
C14 C13 C18 123.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.7(4) . . ?
C17 C16 H16 120.7 . . ?
N3 C17 C16 122.1(4) . . ?
N3 C17 C33 115.9(3) . . ?
C16 C17 C33 121.8(4) . . ?
N4 C18 C13 115.5(3) . . ?
N4 C18 C19 127.4(4) . . ?
C13 C18 C19 117.1(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 110.2 . . ?
N4 C20 H20B 110.2 . . ?
N4 C20 C21 107.6(4) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
N5 C21 C20 109.7(4) . . ?
N5 C21 H21A 109.7 . . ?
N5 C21 H21B 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N5 C22 C23 124.8(5) . . ?
N5 C22 C24 115.8(4) . . ?
C24 C22 C23 119.4(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 C22 115.8(4) . . ?
N8 C24 C25 120.9(5) . . ?
C25 C24 C22 123.2(5) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.4(6) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(6) . . ?
C28 C27 H27 120.5 . . ?
N8 C28 C27 120.6(5) . . ?
N8 C28 C29 116.3(4) . . ?
C27 C28 C29 123.1(5) . . ?
N6 C29 C28 115.7(4) . . ?
N6 C29 C30 125.0(5) . . ?
C28 C29 C30 119.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 H31A 110.4 . . ?
N6 C31 H31B 110.4 . . ?
N6 C31 C32 106.8(3) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
N7 C32 C31 108.2(3) . . ?
N7 C32 H32A 110.1 . . ?
N7 C32 H32B 110.1 . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
N7 C33 C17 115.6(3) . . ?
N7 C33 C34 125.6(4) . . ?
C17 C33 C34 118.7(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl5 C59 H59A 108.6 . . ?
Cl5 C59 H59B 108.6 . . ?
Cl6 C59 Cl5 114.5(9) . . ?
Cl6 C59 H59A 108.6 . . ?
Cl6 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?
Cl7 C60 H60A 108.5 . . ?
Cl7 C60 H60B 108.5 . . ?
Cl8 C60 Cl7 115.2(5) . . ?
Cl8 C60 H60A 108.5 . . ?
Cl8 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C36 C35 B1 123.0(4) . . ?
C40 C35 C36 114.0(4) . . ?
C40 C35 B1 122.4(4) . . ?
C35 C36 H36 118.1 . . ?
C37 C36 C35 123.8(5) . . ?
C37 C36 H36 118.1 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(5) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(5) . . ?
C40 C39 H39 120.3 . . ?
C35 C40 C39 122.9(5) . . ?
C35 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C42 C41 B1 121.5(4) . . ?
C46 C41 C42 114.5(4) . . ?
C46 C41 B1 124.0(4) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 C41 123.2(5) . . ?
C43 C42 H42 118.4 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(5) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 121.8(5) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C48 C47 B1 123.3(4) . . ?
C52 C47 C48 113.7(4) . . ?
C52 C47 B1 122.9(4) . . ?
C47 C48 H48 118.1 . . ?
C49 C48 C47 123.8(5) . . ?
C49 C48 H48 118.1 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 119.9(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.7 . . ?
C51 C50 C49 118.7(5) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.6(5) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 H52 118.3 . . ?
C51 C52 C47 123.4(5) . . ?
C51 C52 H52 118.3 . . ?
C54 C53 C58 114.7(4) . . ?
C54 C53 B1 121.7(4) . . ?
C58 C53 B1 123.5(3) . . ?
C53 C54 H54 118.5 . . ?
C55 C54 C53 123.0(5) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.5(5) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.8 . . ?
C55 C56 C57 118.3(4) . . ?
C57 C56 H56 120.8 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.3(4) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 118.4 . . ?
C57 C58 C53 123.1(4) . . ?
C57 C58 H58 118.4 . . ?
C35 B1 C41 110.3(3) . . ?
C47 B1 C35 111.9(3) . . ?
C47 B1 C41 108.9(3) . . ?
C47 B1 C53 108.2(3) . . ?
C53 B1 C35 107.2(3) . . ?
C53 B1 C41 110.3(3) . . ?
H59C C59A H59D 108.2 . . ?
Cl5A C59A H59C 109.8 . . ?
Cl5A C59A H59D 109.8 . . ?
Cl6A C59A H59C 109.8 . . ?
Cl6A C59A H59D 109.8 . . ?
Cl6A C59A Cl5A 109.4(16) . . ?
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 2.223(3) . ?
Dy1 O4 2.166(3) . ?
Dy1 N8 2.580(3) . ?
Dy1 N3 2.578(3) . ?
Dy1 N4 2.537(3) . ?
Dy1 N5 2.575(4) . ?
Dy1 N6 2.518(3) . ?
Dy1 N7 2.637(3) . ?
Cl1 C2 1.743(4) . ?
Cl2 C6 1.735(4) . ?
Cl3 C8 1.724(4) . ?
Cl4 C12 1.732(4) . ?
O1 C1 1.285(4) . ?
O2 N1 1.212(5) . ?
O3 N1 1.218(5) . ?
O4 C7 1.288(4) . ?
O5 N2 1.222(7) . ?
O6 N2 1.216(7) . ?
N8 C24 1.334(6) . ?
N8 C28 1.335(6) . ?
N1 C4 1.458(5) . ?
N2 C10 1.460(5) . ?
N3 C13 1.344(5) . ?
N3 C17 1.335(5) . ?
N4 C18 1.274(5) . ?
N4 C20 1.460(5) . ?
N5 C21 1.476(6) . ?
N5 C22 1.278(6) . ?
N6 C29 1.279(6) . ?
N6 C31 1.457(6) . ?
N7 C32 1.469(5) . ?
N7 C33 1.268(5) . ?
C1 C2 1.401(5) . ?
C1 C6 1.436(5) . ?
C2 C3 1.380(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(5) . ?
C4 C5 1.376(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(5) . ?
C7 C8 1.419(5) . ?
C7 C12 1.405(6) . ?
C8 C9 1.369(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(6) . ?
C10 C11 1.370(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(6) . ?
C13 C14 1.388(6) . ?
C13 C18 1.487(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.350(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.399(6) . ?
C17 C33 1.484(5) . ?
C18 C19 1.511(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.513(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.512(7) . ?
C22 C24 1.492(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.405(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(6) . ?
C28 C29 1.468(7) . ?
C29 C30 1.503(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.514(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.504(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
Cl5 C59 1.723(13) . ?
Cl6 C59 1.669(13) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
Cl7 C60 1.757(9) . ?
Cl8 C60 1.704(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C35 C36 1.403(6) . ?
C35 C40 1.397(6) . ?
C35 B1 1.649(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.371(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.364(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.406(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.408(7) . ?
C41 C46 1.370(6) . ?
C41 B1 1.666(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.330(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.348(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.429(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.391(6) . ?
C47 C52 1.389(6) . ?
C47 B1 1.644(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.368(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.360(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.389(6) . ?
C53 C58 1.397(5) . ?
C53 B1 1.645(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.384(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.373(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.379(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.378(5) . ?
C58 H58 0.9300 . ?
C59A H59C 0.9700 . ?
C59A H59D 0.9700 . ?
C59A Cl5A 1.745(19) . ?
C59A Cl6A 1.735(19) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 88.3(5) . . . . ?
Dy1 O1 C1 C6 -90.9(5) . . . . ?
Dy1 O4 C7 C8 -131.1(8) . . . . ?
Dy1 O4 C7 C12 49.1(10) . . . . ?
Dy1 N8 C24 C22 20.3(4) . . . . ?
Dy1 N8 C24 C25 -162.4(3) . . . . ?
Dy1 N8 C28 C27 163.7(3) . . . . ?
Dy1 N8 C28 C29 -18.2(4) . . . . ?
Dy1 N3 C13 C14 164.8(3) . . . . ?
Dy1 N3 C13 C18 -16.2(4) . . . . ?
Dy1 N3 C17 C16 -162.9(3) . . . . ?
Dy1 N3 C17 C33 21.7(4) . . . . ?
Dy1 N4 C18 C13 8.7(5) . . . . ?
Dy1 N4 C18 C19 -170.5(4) . . . . ?
Dy1 N4 C20 C21 58.9(4) . . . . ?
Dy1 N5 C21 C20 19.5(5) . . . . ?
Dy1 N5 C22 C23 166.9(4) . . . . ?
Dy1 N5 C22 C24 -15.4(5) . . . . ?
Dy1 N6 C29 C28 15.0(5) . . . . ?
Dy1 N6 C29 C30 -166.1(3) . . . . ?
Dy1 N6 C31 C32 63.6(4) . . . . ?
Dy1 N7 C32 C31 19.4(4) . . . . ?
Dy1 N7 C33 C17 -24.4(4) . . . . ?
Dy1 N7 C33 C34 158.9(3) . . . . ?
Cl1 C2 C3 C4 179.3(3) . . . . ?
Cl3 C8 C9 C10 179.3(3) . . . . ?
O1 C1 C2 Cl1 4.2(5) . . . . ?
O1 C1 C2 C3 -175.8(3) . . . . ?
O1 C1 C6 Cl2 -5.8(4) . . . . ?
O1 C1 C6 C5 175.4(3) . . . . ?
O2 N1 C4 C3 0.0(6) . . . . ?
O2 N1 C4 C5 -175.3(4) . . . . ?
O3 N1 C4 C3 179.1(4) . . . . ?
O3 N1 C4 C5 3.7(6) . . . . ?
O4 C7 C8 Cl3 2.5(5) . . . . ?
O4 C7 C8 C9 -179.0(4) . . . . ?
O4 C7 C12 Cl4 -2.8(6) . . . . ?
O4 C7 C12 C11 178.8(4) . . . . ?
O5 N2 C10 C9 9.5(6) . . . . ?
O5 N2 C10 C11 -169.7(5) . . . . ?
O6 N2 C10 C9 -170.0(5) . . . . ?
O6 N2 C10 C11 10.8(7) . . . . ?
N8 C24 C25 C26 -1.8(7) . . . . ?
N8 C28 C29 N6 2.9(5) . . . . ?
N8 C28 C29 C30 -176.1(4) . . . . ?
N1 C4 C5 C6 176.8(4) . . . . ?
N2 C10 C11 C12 -178.8(4) . . . . ?
N3 C13 C14 C15 -1.7(7) . . . . ?
N3 C13 C18 N4 5.3(5) . . . . ?
N3 C13 C18 C19 -175.4(4) . . . . ?
N3 C17 C33 N7 2.1(5) . . . . ?
N3 C17 C33 C34 179.0(4) . . . . ?
N4 C20 C21 N5 -49.8(5) . . . . ?
N5 C22 C24 N8 -3.5(5) . . . . ?
N5 C22 C24 C25 179.3(4) . . . . ?
N6 C31 C32 N7 -51.5(5) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C2 C1 C6 Cl2 174.9(3) . . . . ?
C2 C1 C6 C5 -3.9(5) . . . . ?
C2 C3 C4 N1 -177.2(3) . . . . ?
C2 C3 C4 C5 -2.0(6) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C4 C5 C6 Cl2 -177.2(3) . . . . ?
C4 C5 C6 C1 1.5(6) . . . . ?
C6 C1 C2 Cl1 -176.5(2) . . . . ?
C6 C1 C2 C3 3.5(5) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C8 C7 C12 Cl4 177.3(3) . . . . ?
C8 C7 C12 C11 -1.1(6) . . . . ?
C8 C9 C10 N2 178.6(4) . . . . ?
C8 C9 C10 C11 -2.2(6) . . . . ?
C9 C10 C11 C12 2.0(7) . . . . ?
C10 C11 C12 Cl4 -178.6(3) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C12 C7 C8 Cl3 -177.7(3) . . . . ?
C12 C7 C8 C9 0.8(6) . . . . ?
C13 N3 C17 C16 3.5(6) . . . . ?
C13 N3 C17 C33 -172.0(3) . . . . ?
C13 C14 C15 C16 3.1(8) . . . . ?
C14 C13 C18 N4 -175.7(4) . . . . ?
C14 C13 C18 C19 3.5(6) . . . . ?
C14 C15 C16 C17 -1.2(8) . . . . ?
C15 C16 C17 N3 -2.1(7) . . . . ?
C15 C16 C17 C33 173.0(4) . . . . ?
C16 C17 C33 N7 -173.4(4) . . . . ?
C16 C17 C33 C34 3.5(6) . . . . ?
C17 N3 C13 C14 -1.5(6) . . . . ?
C17 N3 C13 C18 177.5(3) . . . . ?
C18 N4 C20 C21 -111.4(5) . . . . ?
C18 C13 C14 C15 179.4(5) . . . . ?
C20 N4 C18 C13 177.9(4) . . . . ?
C20 N4 C18 C19 -1.3(7) . . . . ?
C21 N5 C22 C23 -1.6(7) . . . . ?
C21 N5 C22 C24 176.1(4) . . . . ?
C22 N5 C21 C20 -171.6(4) . . . . ?
C22 C24 C25 C26 175.2(4) . . . . ?
C23 C22 C24 N8 174.3(4) . . . . ?
C23 C22 C24 C25 -2.9(6) . . . . ?
C24 N8 C28 C27 -1.9(6) . . . . ?
C24 N8 C28 C29 176.2(3) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C25 C26 C27 C28 1.5(8) . . . . ?
C26 C27 C28 N8 -0.4(6) . . . . ?
C26 C27 C28 C29 -178.4(4) . . . . ?
C27 C28 C29 N6 -179.0(4) . . . . ?
C27 C28 C29 C30 2.0(6) . . . . ?
C28 N8 C24 C22 -174.2(3) . . . . ?
C28 N8 C24 C25 3.0(6) . . . . ?
C29 N6 C31 C32 -104.3(4) . . . . ?
C31 N6 C29 C28 -178.4(4) . . . . ?
C31 N6 C29 C30 0.5(6) . . . . ?
C32 N7 C33 C17 173.1(3) . . . . ?
C32 N7 C33 C34 -3.5(6) . . . . ?
C33 N7 C32 C31 -177.9(4) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C36 C35 C40 C39 -1.4(6) . . . . ?
C36 C35 B1 C41 -155.3(4) . . . . ?
C36 C35 B1 C47 -33.9(5) . . . . ?
C36 C35 B1 C53 84.6(5) . . . . ?
C36 C37 C38 C39 -2.4(7) . . . . ?
C37 C38 C39 C40 2.3(7) . . . . ?
C38 C39 C40 C35 -0.3(7) . . . . ?
C40 C35 C36 C37 1.3(6) . . . . ?
C40 C35 B1 C41 34.4(5) . . . . ?
C40 C35 B1 C47 155.8(3) . . . . ?
C40 C35 B1 C53 -85.7(4) . . . . ?
C41 C42 C43 C44 0.4(8) . . . . ?
C42 C41 C46 C45 -0.5(7) . . . . ?
C42 C41 B1 C35 -79.2(5) . . . . ?
C42 C41 B1 C47 157.7(4) . . . . ?
C42 C41 B1 C53 39.1(5) . . . . ?
C42 C43 C44 C45 -0.5(9) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C44 C45 C46 C41 0.3(9) . . . . ?
C46 C41 C42 C43 0.2(7) . . . . ?
C46 C41 B1 C35 100.7(5) . . . . ?
C46 C41 B1 C47 -22.4(5) . . . . ?
C46 C41 B1 C53 -141.0(4) . . . . ?
C47 C48 C49 C50 0.6(9) . . . . ?
C48 C47 C52 C51 1.0(7) . . . . ?
C48 C47 B1 C35 -39.9(5) . . . . ?
C48 C47 B1 C41 82.3(5) . . . . ?
C48 C47 B1 C53 -157.8(4) . . . . ?
C48 C49 C50 C51 -1.3(10) . . . . ?
C49 C50 C51 C52 1.9(9) . . . . ?
C50 C51 C52 C47 -1.8(9) . . . . ?
C52 C47 C48 C49 -0.4(8) . . . . ?
C52 C47 B1 C35 143.6(4) . . . . ?
C52 C47 B1 C41 -94.2(5) . . . . ?
C52 C47 B1 C53 25.7(5) . . . . ?
C53 C54 C55 C56 -0.3(9) . . . . ?
C54 C53 C58 C57 -1.1(6) . . . . ?
C54 C53 B1 C35 157.6(4) . . . . ?
C54 C53 B1 C41 37.5(5) . . . . ?
C54 C53 B1 C47 -81.6(5) . . . . ?
C54 C55 C56 C57 -0.7(9) . . . . ?
C55 C56 C57 C58 0.8(8) . . . . ?
C56 C57 C58 C53 0.2(7) . . . . ?
C58 C53 C54 C55 1.2(7) . . . . ?
C58 C53 B1 C35 -26.7(5) . . . . ?
C58 C53 B1 C41 -146.9(4) . . . . ?
C58 C53 B1 C47 94.1(4) . . . . ?
B1 C35 C36 C37 -169.8(4) . . . . ?
B1 C35 C40 C39 169.7(4) . . . . ?
B1 C41 C42 C43 -179.9(4) . . . . ?
B1 C41 C46 C45 179.6(4) . . . . ?
B1 C47 C48 C49 -177.2(5) . . . . ?
B1 C47 C52 C51 177.8(4) . . . . ?
B1 C53 C54 C55 177.2(5) . . . . ?
B1 C53 C58 C57 -177.0(4) . . . . ?
