#------------------------------------------------------------------------------
#$Date: 2024-04-17 05:13:56 +0300 (Wed, 17 Apr 2024) $
#$Revision: 291251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/24/2312473.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312473
loop_
_publ_author_name
'Thomas, Jarrod R.'
'Sulway, Scott A.'
_publ_section_title
;
 Borotropic shifting of the [hydrotris(2'-furyl)pyrazol-1-yl]borate ligand
 in high-coordinate lanthanide complexes.
;
_journal_coeditor_code           UX3004
_journal_issue                   5
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624003115
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'[Dy (C21 H16 B1 N6 O3)2] (C24 H20 B), 2C H2 Cl2'
_chemical_formula_moiety         'C42 H32 B2 Dy N12 O6 +, C24 H20 B -, C H2 Cl2'
_chemical_formula_sum            'C67 H54 B3 Cl2 Dy N12 O6'
_chemical_formula_weight         1389.05
_chemical_name_systematic
;
Bis{hydrotris[3-(furan-2-yl)pyrazol-1-yl]borato}dysprosium(III)
tetraphenylborate dichloromethane monosolvate
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                102.659(2)
_cell_angle_beta                 103.322(2)
_cell_angle_gamma                95.948(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1461(7)
_cell_length_b                   16.1883(8)
_cell_length_c                   17.1795(10)
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.53
_cell_volume                     3164.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            245023
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.260
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       plate
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.712
_refine_diff_density_min         -1.740
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+13.8441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                11705
_reflns_number_total             12926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ux3004.cif
_cod_data_source_block           1Dy
_cod_database_code               2312473
_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   0.691
_shelx_estimated_absorpt_t_max   0.937
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy Dy1 0.81975(2) 0.19655(2) 0.76273(2) 0.02868(6) Uani d 1 . .
O O3 0.8374(2) 0.35415(17) 0.86982(18) 0.0334(6) Uani d 1 . .
O O1 1.0496(2) 0.15674(17) 0.71406(17) 0.0300(6) Uani d 1 . .
O O5 0.6197(2) 0.23463(17) 0.80402(16) 0.0282(6) Uani d 1 . .
O O4 0.8071(3) 0.01609(18) 0.64945(17) 0.0348(6) Uani d 1 . .
O O2 0.6104(2) 0.1262(2) 0.63446(17) 0.0389(7) Uani d 1 . .
O O6 1.0413(2) 0.26403(18) 0.89264(19) 0.0371(7) Uani d 1 . .
N N2 0.9462(3) 0.08824(19) 0.81638(18) 0.0260(6) Uani d 1 . .
N N8 0.8362(3) 0.1709(2) 0.6129(2) 0.0290(7) Uani d 1 . .
N N5 0.8188(3) 0.1408(2) 0.9496(2) 0.0328(7) Uani d 1 . .
N N7 0.8431(3) 0.2345(3) 0.5724(2) 0.0395(9) Uani d 1 . .
N N1 0.9180(3) 0.0415(2) 0.8682(2) 0.0300(7) Uani d 1 . .
C C61 0.2508(3) 0.68589(19) 0.6992(2) 0.0264(8) Uani d 1 . .
C C66 0.3022(3) 0.7680(2) 0.7461(3) 0.0245(14) Uani d 0.5 A 1
H H66 0.383211 0.781132 0.766883 0.029 Uiso calc 0.5 A 1
C C65 0.2351(5) 0.8308(2) 0.7625(4) 0.0290(16) Uani d 0.5 A 1
H H65 0.270199 0.886946 0.794558 0.035 Uiso calc 0.5 A 1
C C64 0.1165(4) 0.8116(3) 0.7320(4) 0.032(3) Uani d 0.5 A 1
H H64 0.070654 0.854561 0.743267 0.038 Uiso calc 0.5 A 1
C C63 0.0651(3) 0.7295(4) 0.6851(4) 0.0275(19) Uani d 0.5 A 1
H H63 -0.015881 0.716361 0.664300 0.033 Uiso calc 0.5 A 1
C C62 0.1323(3) 0.6667(2) 0.6687(3) 0.0265(19) Uani d 0.5 A 1
H H62 0.097130 0.610546 0.636623 0.032 Uiso calc 0.5 A 1
C C7 1.1205(4) 0.1852(3) 0.6694(2) 0.0328(9) Uani d 1 . .
H H7 1.102090 0.222299 0.634152 0.039 Uiso calc 1 . .
N N10 0.7141(3) 0.3006(2) 0.7015(2) 0.0298(7) Uani d 1 . .
C C55 0.4364(3) 0.6493(2) 0.6412(2) 0.0268(8) Uani d 1 . .
C C54 0.2887(3) 0.4436(2) 0.6434(2) 0.0268(8) Uani d 1 . .
H H54 0.341533 0.443557 0.693685 0.032 Uiso calc 1 . .
C C21 0.8482(4) 0.4373(2) 0.8610(3) 0.0418(11) Uani d 1 . .
H H21 0.847362 0.452886 0.810723 0.050 Uiso calc 1 . .
C C43 0.4039(3) 0.6028(2) 0.7769(2) 0.0251(7) Uani d 1 . .
C C4 1.1073(3) 0.1046(2) 0.7552(2) 0.0265(7) Uani d 1 . .
N N12 0.9684(3) 0.3148(2) 0.7527(2) 0.0321(7) Uani d 1 . .
C C23 0.8538(4) 0.1158(4) 0.4839(3) 0.0472(12) Uani d 1 . .
H H23 0.860017 0.076352 0.435905 0.057 Uiso calc 1 . .
N N6 0.8233(3) 0.2067(2) 0.91210(19) 0.0267(6) Uani d 1 . .
N N4 0.6856(3) 0.0692(2) 0.7693(2) 0.0287(7) Uani d 1 . .
C C2 1.0867(3) 0.0099(3) 0.8526(2) 0.0317(8) Uani d 1 . .
H H2 1.155915 -0.013342 0.857014 0.038 Uiso calc 1 . .
C C18 0.8436(3) 0.3600(3) 0.9521(3) 0.0352(9) Uani d 1 . .
C C25 0.8423(3) 0.0179(3) 0.5804(2) 0.0296(8) Uani d 1 . .
N N3 0.7030(3) 0.0253(2) 0.8297(2) 0.0339(8) Uani d 1 . .
C C49 0.2701(3) 0.5217(2) 0.6263(2) 0.0226(7) Uani d 1 . .
C C22 0.8534(4) 0.2018(4) 0.4955(3) 0.0537(14) Uani d 1 . .
H H22 0.859343 0.233555 0.455869 0.064 Uiso calc 1 . .
C C3 1.0481(3) 0.0678(2) 0.8063(2) 0.0261(7) Uani d 1 . .
C C44 0.3520(4) 0.6121(3) 0.8424(2) 0.0349(9) Uani d 1 . .
H H44 0.279602 0.630842 0.835546 0.042 Uiso calc 1 . .
C C26 0.8722(4) -0.0582(3) 0.5495(3) 0.0424(11) Uani d 1 . .
H H26 0.899524 -0.073079 0.501599 0.051 Uiso calc 1 . .
C C35 0.5595(4) 0.2110(3) 0.8569(2) 0.0317(8) Uani d 1 . .
H H35 0.577589 0.170054 0.887900 0.038 Uiso calc 1 . .
C C6 1.2169(4) 0.1537(3) 0.6824(3) 0.0402(10) Uani d 1 . .
H H6 1.279132 0.164647 0.659302 0.048 Uiso calc 1 . .
C C24 0.8430(3) 0.0984(3) 0.5582(2) 0.0331(9) Uani d 1 . .
N N9 0.7413(3) 0.3407(3) 0.6448(3) 0.0462(10) Uani d 1 . .
C C17 0.8360(3) 0.2787(3) 0.9724(2) 0.0332(9) Uani d 1 . .
C C32 0.5651(3) 0.2942(3) 0.7716(2) 0.0320(8) Uani d 1 . .
C C5 1.2109(4) 0.1002(3) 0.7373(3) 0.0373(9) Uani d 1 . .
H H5 1.267245 0.068112 0.757463 0.045 Uiso calc 1 . .
C C16 0.8402(4) 0.2588(3) 1.0483(3) 0.0478(12) Uani d 1 . .
H H16 0.849067 0.297574 1.100385 0.057 Uiso calc 1 . .
C C53 0.2331(4) 0.3652(2) 0.5897(3) 0.0373(10) Uani d 1 . .
H H53 0.250484 0.313233 0.602888 0.045 Uiso calc 1 . .
N N11 0.9533(3) 0.3555(2) 0.6897(3) 0.0416(9) Uani d 1 . .
C C28 0.8164(4) -0.0635(3) 0.6623(3) 0.0467(11) Uani d 1 . .
H H28 0.798448 -0.082520 0.707143 0.056 Uiso calc 1 . .
C C27 0.8548(4) -0.1114(3) 0.6025(3) 0.0481(12) Uani d 1 . .
H H27 0.867599 -0.169085 0.596948 0.058 Uiso calc 1 . .
C C15 0.8289(4) 0.1717(4) 1.0308(3) 0.0476(12) Uani d 1 . .
H H15 0.828168 0.138052 1.069670 0.057 Uiso calc 1 . .
C C46 0.5067(4) 0.5676(3) 0.9293(3) 0.0534(14) Uani d 1 . .
H H46 0.541048 0.555352 0.980177 0.064 Uiso calc 1 . .
C C1 1.0007(4) -0.0050(3) 0.8899(3) 0.0370(9) Uani d 1 . .
H H1 0.999614 -0.042214 0.925546 0.044 Uiso calc 1 . .
C C52 0.1531(4) 0.3626(3) 0.5176(3) 0.0415(11) Uani d 1 . .
H H52 0.112704 0.309293 0.482035 0.050 Uiso calc 1 . .
C C31 0.6164(4) 0.3258(3) 0.7140(3) 0.0359(9) Uani d 1 . .
C C45 0.4028(4) 0.5950(3) 0.9175(3) 0.0490(13) Uani d 1 . .
H H45 0.364915 0.602377 0.960538 0.059 Uiso calc 1 . .
C C58 0.6077(4) 0.7059(3) 0.5673(4) 0.0530(13) Uani d 1 . .
H H58A 0.674412 0.727502 0.553460 0.064 Uiso calc 0.5 B 2
H H58 0.653849 0.727037 0.535921 0.064 Uiso calc 0.5 C 1
C C48 0.5103(4) 0.5760(3) 0.7926(3) 0.0375(9) Uani d 1 . .
H H48 0.550209 0.569613 0.750661 0.045 Uiso calc 1 . .
C C51 0.1326(4) 0.4385(3) 0.4979(3) 0.0442(11) Uani d 1 . .
H H51 0.078918 0.437851 0.447753 0.053 Uiso calc 1 . .
C C20 0.8598(4) 0.4922(3) 0.9338(4) 0.0514(13) Uani d 1 . .
H H20 0.868405 0.552919 0.944294 0.062 Uiso calc 1 . .
C C50 0.1907(4) 0.5162(3) 0.5515(3) 0.0373(9) Uani d 1 . .
H H50 0.175584 0.567886 0.536546 0.045 Uiso calc 1 . .
C C39 1.1154(3) 0.3225(3) 0.8751(3) 0.0387(10) Uani d 1 . .
C C34 0.4720(4) 0.2543(3) 0.8578(3) 0.0400(10) Uani d 1 . .
H H34 0.417714 0.249991 0.889288 0.048 Uiso calc 1 . .
C C14 0.5529(4) 0.1482(4) 0.5650(3) 0.0493(12) Uani d 1 . .
H H14 0.583151 0.189452 0.540392 0.059 Uiso calc 1 . .
C C38 1.0708(4) 0.3523(3) 0.8036(3) 0.0384(10) Uani d 1 . .
C C19 0.8569(4) 0.4432(3) 0.9925(3) 0.0478(12) Uani d 1 . .
H H19 0.863218 0.465032 1.049698 0.057 Uiso calc 1 . .
B B3 0.3397(3) 0.6157(2) 0.6859(2) 0.0221(8) Uani d 1 . .
C C37 1.1204(5) 0.4166(3) 0.7744(4) 0.0569(16) Uani d 1 . .
H H37 1.192379 0.452873 0.799363 0.068 Uiso calc 1 . .
C C42 1.0990(4) 0.2434(3) 0.9620(3) 0.0450(11) Uani d 1 . .
H H42 1.068422 0.203896 0.988152 0.054 Uiso calc 1 . .
C C56A 0.5003(8) 0.5909(7) 0.6003(6) 0.023(2) Uani d 0.5 D 2
H H56A 0.484499 0.532093 0.600002 0.028 Uiso calc 0.5 D 2
C C33 0.4750(4) 0.3084(3) 0.8028(3) 0.0423(11) Uani d 1 . .
H H33 0.423521 0.346988 0.790663 0.051 Uiso calc 1 . .
C C47 0.5606(4) 0.5581(3) 0.8668(3) 0.0500(12) Uani d 1 . .
H H47 0.632860 0.539223 0.874436 0.060 Uiso calc 1 . .
C C11 0.5359(3) 0.0643(3) 0.6486(3) 0.0383(10) Uani d 1 . .
C C9 0.5323(4) -0.0317(3) 0.7483(3) 0.0453(12) Uani d 1 . .
H H9 0.458881 -0.066294 0.724843 0.054 Uiso calc 1 . .
C C12 0.4361(4) 0.0486(4) 0.5904(3) 0.0530(13) Uani d 1 . .
H H12 0.370508 0.008654 0.586084 0.064 Uiso calc 1 . .
C C8 0.6115(4) -0.0352(3) 0.8168(3) 0.0432(11) Uani d 1 . .
H H8 0.603711 -0.073935 0.850223 0.052 Uiso calc 1 . .
C C40 1.2171(4) 0.3391(4) 0.9319(3) 0.0573(15) Uani d 1 . .
H H40 1.283040 0.377451 0.934052 0.069 Uiso calc 1 . .
C C13 0.4461(4) 0.1015(4) 0.5373(3) 0.0594(16) Uani d 1 . .
H H13 0.388589 0.104152 0.490308 0.071 Uiso calc 1 . .
C C41 1.2065(4) 0.2881(4) 0.9877(3) 0.0592(15) Uani d 1 . .
H H41 1.264387 0.285798 1.034593 0.071 Uiso calc 1 . .
C C30 0.5802(5) 0.3818(4) 0.6662(4) 0.0634(18) Uani d 1 . .
H H30 0.514126 0.408863 0.663744 0.076 Uiso calc 1 . .
C C29 0.6618(6) 0.3891(4) 0.6232(4) 0.074(2) Uani d 1 . .
H H29 0.661954 0.422960 0.584530 0.088 Uiso calc 1 . .
C C10 0.5816(3) 0.0337(3) 0.7193(3) 0.0357(9) Uani d 1 . .
C C57A 0.5822(10) 0.6141(8) 0.5619(8) 0.026(2) Uani d 0.5 D 2
H H57A 0.619728 0.573229 0.533815 0.032 Uiso calc 0.5 D 2
B B1 0.8109(4) 0.0483(3) 0.9011(3) 0.0340(10) Uani d 1 . .
C C36 1.0442(5) 0.4168(3) 0.7024(4) 0.0551(15) Uani d 1 . .
H H36 1.053523 0.453557 0.667446 0.066 Uiso calc 1 . .
C C59A 0.5405(6) 0.7584(5) 0.5906(4) 0.0244(14) Uani d 0.5 D 2
H H59A 0.548486 0.814723 0.582536 0.029 Uiso calc 0.5 D 2
B B2 0.8496(5) 0.3292(4) 0.6150(4) 0.0477(14) Uani d 1 . .
C C60A 0.4569(6) 0.7319(4) 0.6275(4) 0.0213(13) Uani d 0.5 D 2
Cl Cl2 0.8093(5) 0.8025(4) 0.8276(5) 0.0776(18) Uani d 0.5 E 1
Cl Cl1 0.8010(3) 0.61762(19) 0.7731(2) 0.0680(8) Uani d 0.5 E 1
C C67 0.7307(12) 0.7068(7) 0.7639(9) 0.069(4) Uani d 0.5 E 1
H H67A 0.715016 0.710964 0.705841 0.083 Uiso calc 0.5 E 1
H H67B 0.656160 0.697174 0.777271 0.083 Uiso calc 0.5 E 1
H H1A 0.810(4) 0.004(3) 0.940(3) 0.037(12) Uiso d 1 . .
H H2A 0.856(4) 0.372(3) 0.572(3) 0.043(13) Uiso d 1 . .
C C60 0.5116(8) 0.7291(6) 0.6866(6) 0.046(2) Uani d 0.5 D 1
H H60 0.503006 0.759683 0.738205 0.055 Uiso calc 0.5 D 1
C C59 0.5972(10) 0.7605(7) 0.6533(7) 0.056(3) Uani d 0.5 D 1
H H59 0.647566 0.812888 0.681257 0.068 Uiso calc 0.5 D 1
C C57 0.5524(13) 0.6362(9) 0.5458(9) 0.042(3) Uani d 0.5 D 1
H H57 0.570684 0.596546 0.502925 0.050 Uiso calc 0.5 D 1
C C56 0.4621(11) 0.6055(7) 0.5770(7) 0.036(2) Uani d 0.5 D 1
H H56 0.418585 0.550280 0.549540 0.044 Uiso calc 0.5 D 1
C C66A 0.2622(9) 0.7686(6) 0.6920(6) 0.043(2) Uani d 0.5 A 2
H H66A 0.327869 0.790680 0.677165 0.052 Uiso calc 0.5 A 2
H H60A 0.411(9) 0.775(7) 0.652(6) 0.052 Uiso d 0.5 F 2
C C62A 0.1418(8) 0.6583(7) 0.7082(7) 0.045(3) Uani d 0.5 A 2
H H62A 0.121(9) 0.608(7) 0.702(7) 0.054 Uiso d 0.5 G 2
C C65A 0.1804(13) 0.8232(7) 0.7057(7) 0.058(3) Uani d 0.5 A 2
H H65A 0.197220 0.881335 0.704040 0.069 Uiso calc 0.5 A 2
C C63A 0.0612(10) 0.7125(10) 0.7211(7) 0.062(4) Uani d 0.5 A 2
H H63A -0.008684 0.689903 0.730279 0.074 Uiso calc 0.5 A 2
C C64A 0.0812(18) 0.7973(12) 0.7207(10) 0.063(5) Uani d 0.5 A 2
H H64A 0.028138 0.834938 0.730485 0.075 Uiso calc 0.5 A 2
Cl Cl1A 0.8953(5) 0.6127(3) 0.7868(4) 0.1205(18) Uani d 0.5 H 2
C C67A 0.7909(15) 0.6819(9) 0.7751(11) 0.089(5) Uani d 0.5 H 2
H H67C 0.754035 0.673925 0.715656 0.106 Uiso calc 0.5 H 2
H H67D 0.730772 0.666885 0.802260 0.106 Uiso calc 0.5 H 2
Cl Cl2A 0.8538(6) 0.7886(4) 0.8186(5) 0.0798(17) Uani d 0.5 H 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Dy1 O1 . . 115.13(8) ?
O3 Dy1 O5 . . 64.13(8) ?
O3 Dy1 O4 . . 177.12(8) ?
O3 Dy1 O2 . . 119.60(9) ?
O3 Dy1 O6 . . 62.60(8) ?
O5 Dy1 O1 . . 178.72(7) ?
O5 Dy1 O4 . . 116.79(8) ?
O5 Dy1 O2 . . 64.52(8) ?
O5 Dy1 O6 . . 117.52(8) ?
O4 Dy1 O1 . . 64.00(7) ?
O2 Dy1 O1 . . 115.51(8) ?
O2 Dy1 O4 . . 62.74(8) ?
O2 Dy1 O6 . . 177.76(8) ?
O6 Dy1 O1 . . 62.47(8) ?
O6 Dy1 O4 . . 115.07(8) ?
N2 Dy1 O3 . . 117.32(9) ?
N2 Dy1 O1 . . 55.19(8) ?
N2 Dy1 O5 . . 126.02(9) ?
N2 Dy1 O4 . . 59.84(8) ?
N2 Dy1 O2 . . 117.65(9) ?
N2 Dy1 O6 . . 60.57(9) ?
N8 Dy1 O3 . . 125.78(10) ?
N8 Dy1 O1 . . 57.78(8) ?
N8 Dy1 O5 . . 121.63(9) ?
N8 Dy1 O4 . . 56.41(9) ?
N8 Dy1 O2 . . 63.62(9) ?
N8 Dy1 O6 . . 114.98(9) ?
N8 Dy1 N2 . . 100.86(10) ?
N10 Dy1 O3 . . 65.01(10) ?
N10 Dy1 O1 . . 118.47(8) ?
N10 Dy1 O5 . . 60.33(9) ?
N10 Dy1 O4 . . 117.86(10) ?
N10 Dy1 O2 . . 63.21(11) ?
N10 Dy1 O6 . . 118.39(10) ?
N10 Dy1 N2 . . 173.61(10) ?
N10 Dy1 N8 . . 73.65(10) ?
N10 Dy1 N12 . . 72.41(11) ?
N10 Dy1 N6 . . 114.46(10) ?
N10 Dy1 N4 . . 112.09(11) ?
N12 Dy1 O3 . . 64.74(9) ?
N12 Dy1 O1 . . 58.05(8) ?
N12 Dy1 O5 . . 120.77(9) ?
N12 Dy1 O4 . . 115.80(9) ?
N12 Dy1 O2 . . 122.60(10) ?
N12 Dy1 O6 . . 57.52(10) ?
N12 Dy1 N2 . . 102.88(10) ?
N12 Dy1 N8 . . 70.53(11) ?
N6 Dy1 O3 . . 59.91(9) ?
N6 Dy1 O1 . . 115.25(9) ?
N6 Dy1 O5 . . 65.43(9) ?
N6 Dy1 O4 . . 117.70(9) ?
N6 Dy1 O2 . . 120.11(9) ?
N6 Dy1 O6 . . 61.03(9) ?
N6 Dy1 N2 . . 70.99(10) ?
N6 Dy1 N8 . . 171.83(10) ?
N6 Dy1 N12 . . 110.20(11) ?
N6 Dy1 N4 . . 71.42(10) ?
N4 Dy1 O3 . . 119.86(9) ?
N4 Dy1 O1 . . 116.36(9) ?
N4 Dy1 O5 . . 64.83(9) ?
N4 Dy1 O4 . . 59.43(9) ?
N4 Dy1 O2 . . 58.89(10) ?
N4 Dy1 O6 . . 120.74(10) ?
N4 Dy1 N2 . . 72.36(10) ?
N4 Dy1 N8 . . 107.08(10) ?
N4 Dy1 N12 . . 174.40(10) ?
C21 O3 Dy1 . . 133.3(3) ?
C18 O3 Dy1 . . 120.1(2) ?
C18 O3 C21 . . 106.5(3) ?
C7 O1 Dy1 . . 138.7(2) ?
C4 O1 Dy1 . . 114.9(2) ?
C4 O1 C7 . . 105.8(3) ?
C35 O5 Dy1 . . 134.8(2) ?
C32 O5 Dy1 . . 118.5(2) ?
C32 O5 C35 . . 106.5(3) ?
C25 O4 Dy1 . . 113.7(2) ?
C25 O4 C28 . . 106.3(3) ?
C28 O4 Dy1 . . 134.7(3) ?
C14 O2 Dy1 . . 135.5(3) ?
C14 O2 C11 . . 106.7(4) ?
C11 O2 Dy1 . . 116.8(2) ?
C39 O6 Dy1 . . 115.3(3) ?
C42 O6 Dy1 . . 136.7(3) ?
C42 O6 C39 . . 107.1(4) ?
N1 N2 Dy1 . . 122.6(2) ?
C3 N2 Dy1 . . 132.5(2) ?
C3 N2 N1 . . 104.9(3) ?
N7 N8 Dy1 . . 123.9(3) ?
C24 N8 Dy1 . . 131.1(3) ?
C24 N8 N7 . . 105.0(3) ?
N6 N5 B1 . . 120.9(3) ?
C15 N5 N6 . . 110.1(4) ?
C15 N5 B1 . . 128.9(4) ?
N8 N7 B2 . . 122.3(3) ?
C22 N7 N8 . . 110.3(4) ?
C22 N7 B2 . . 127.2(4) ?
N2 N1 B1 . . 123.3(3) ?
C1 N1 N2 . . 110.3(3) ?
C1 N1 B1 . . 126.2(3) ?
C66 C61 C62 . . 120.0 ?
C66 C61 B3 . . 115.5(3) ?
C62 C61 B3 . . 124.5(3) ?
C66A C61 B3 . . 128.1(5) ?
C66A C61 C62A . . 111.7(7) ?
C62A C61 B3 . . 119.6(5) ?
C61 C66 H66 . . 120.0 ?
C61 C66 C65 . . 120.0 ?
C65 C66 H66 . . 120.0 ?
C66 C65 H65 . . 120.0 ?
C64 C65 C66 . . 120.0 ?
C64 C65 H65 . . 120.0 ?
C65 C64 H64 . . 120.0 ?
C63 C64 C65 . . 120.0 ?
C63 C64 H64 . . 120.0 ?
C64 C63 H63 . . 120.0 ?
C64 C63 C62 . . 120.0 ?
C62 C63 H63 . . 120.0 ?
C61 C62 H62 . . 120.0 ?
C63 C62 C61 . . 120.0 ?
C63 C62 H62 . . 120.0 ?
O1 C7 H7 . . 124.6 ?
C6 C7 O1 . . 110.7(4) ?
C6 C7 H7 . . 124.6 ?
N9 N10 Dy1 . . 126.6(2) ?
C31 N10 Dy1 . . 127.6(3) ?
C31 N10 N9 . . 105.7(3) ?
C56A C55 B3 . . 121.8(5) ?
C60A C55 B3 . . 126.3(4) ?
C60A C55 C56A . . 111.5(6) ?
C60 C55 B3 . . 115.8(5) ?
C56 C55 B3 . . 126.2(6) ?
C56 C55 C60 . . 117.2(7) ?
C49 C54 H54 . . 118.7 ?
C49 C54 C53 . . 122.6(4) ?
C53 C54 H54 . . 118.7 ?
O3 C21 H21 . . 125.2 ?
C20 C21 O3 . . 109.7(5) ?
C20 C21 H21 . . 125.2 ?
C44 C43 B3 . . 122.4(3) ?
C48 C43 C44 . . 114.9(4) ?
C48 C43 B3 . . 122.5(3) ?
O1 C4 C3 . . 115.0(3) ?
O1 C4 C5 . . 110.0(3) ?
C5 C4 C3 . . 135.0(4) ?
N11 N12 Dy1 . . 123.8(3) ?
C38 N12 Dy1 . . 130.9(3) ?
C38 N12 N11 . . 105.3(3) ?
C22 C23 H23 . . 127.6 ?
C22 C23 C24 . . 104.9(4) ?
C24 C23 H23 . . 127.6 ?
N5 N6 Dy1 . . 127.2(2) ?
C17 N6 Dy1 . . 127.1(3) ?
C17 N6 N5 . . 105.5(3) ?
N3 N4 Dy1 . . 125.9(2) ?
C10 N4 Dy1 . . 128.5(3) ?
C10 N4 N3 . . 105.5(3) ?
C3 C2 H2 . . 128.2 ?
C1 C2 H2 . . 128.2 ?
C1 C2 C3 . . 103.5(3) ?
O3 C18 C17 . . 113.7(3) ?
C19 C18 O3 . . 109.2(4) ?
C19 C18 C17 . . 137.0(5) ?
O4 C25 C24 . . 114.8(3) ?
C26 C25 O4 . . 110.4(4) ?
C26 C25 C24 . . 134.8(4) ?
N4 N3 B1 . . 122.0(3) ?
C8 N3 N4 . . 110.1(4) ?
C8 N3 B1 . . 127.8(4) ?
C54 C49 C50 . . 115.2(3) ?
C54 C49 B3 . . 124.0(3) ?
C50 C49 B3 . . 120.7(3) ?
N7 C22 C23 . . 109.0(4) ?
N7 C22 H22 . . 125.5 ?
C23 C22 H22 . . 125.5 ?
N2 C3 C4 . . 121.9(3) ?
N2 C3 C2 . . 111.7(3) ?
C2 C3 C4 . . 126.3(4) ?
C43 C44 H44 . . 118.8 ?
C45 C44 C43 . . 122.4(4) ?
C45 C44 H44 . . 118.8 ?
C25 C26 H26 . . 126.6 ?
C25 C26 C27 . . 106.8(4) ?
C27 C26 H26 . . 126.6 ?
O5 C35 H35 . . 125.1 ?
C34 C35 O5 . . 109.7(4) ?
C34 C35 H35 . . 125.1 ?
C7 C6 H6 . . 126.2 ?
C7 C6 C5 . . 107.6(4) ?
C5 C6 H6 . . 126.2 ?
N8 C24 C23 . . 110.9(4) ?
N8 C24 C25 . . 120.9(3) ?
C23 C24 C25 . . 128.1(4) ?
N10 N9 B2 . . 121.7(3) ?
C29 N9 N10 . . 109.8(4) ?
C29 N9 B2 . . 128.5(4) ?
N6 C17 C18 . . 119.0(4) ?
N6 C17 C16 . . 110.6(4) ?
C16 C17 C18 . . 130.4(4) ?
O5 C32 C31 . . 114.2(3) ?
C33 C32 O5 . . 110.0(4) ?
C33 C32 C31 . . 135.9(4) ?
C4 C5 C6 . . 105.9(4) ?
C4 C5 H5 . . 127.1 ?
C6 C5 H5 . . 127.1 ?
C17 C16 H16 . . 127.6 ?
C15 C16 C17 . . 104.7(4) ?
C15 C16 H16 . . 127.6 ?
C54 C53 H53 . . 119.8 ?
C52 C53 C54 . . 120.4(4) ?
C52 C53 H53 . . 119.8 ?
N12 N11 B2 . . 122.9(3) ?
C36 N11 N12 . . 110.5(4) ?
C36 N11 B2 . . 126.6(4) ?
O4 C28 H28 . . 124.7 ?
C27 C28 O4 . . 110.5(4) ?
C27 C28 H28 . . 124.7 ?
C26 C27 H27 . . 127.0 ?
C28 C27 C26 . . 106.0(4) ?
C28 C27 H27 . . 127.0 ?
N5 C15 C16 . . 109.0(4) ?
N5 C15 H15 . . 125.5 ?
C16 C15 H15 . . 125.5 ?
C45 C46 H46 . . 120.5 ?
C45 C46 C47 . . 119.1(4) ?
C47 C46 H46 . . 120.5 ?
N1 C1 C2 . . 109.5(4) ?
N1 C1 H1 . . 125.2 ?
C2 C1 H1 . . 125.2 ?
C53 C52 H52 . . 120.5 ?
C51 C52 C53 . . 118.9(4) ?
C51 C52 H52 . . 120.5 ?
N10 C31 C32 . . 119.2(4) ?
N10 C31 C30 . . 111.2(4) ?
C30 C31 C32 . . 129.6(4) ?
C44 C45 H45 . . 119.9 ?
C46 C45 C44 . . 120.3(5) ?
C46 C45 H45 . . 119.9 ?
C57A C58 H58A . . 119.4 ?
C59A C58 H58A . . 119.4 ?
C59A C58 C57A . . 121.2(7) ?
C59 C58 H58 . . 123.1 ?
C57 C58 H58 . . 123.1 ?
C57 C58 C59 . . 113.7(8) ?
C43 C48 H48 . . 118.6 ?
C47 C48 C43 . . 122.8(4) ?
C47 C48 H48 . . 118.6 ?
C52 C51 H51 . . 120.1 ?
C52 C51 C50 . . 119.9(4) ?
C50 C51 H51 . . 120.1 ?
C21 C20 H20 . . 126.3 ?
C21 C20 C19 . . 107.4(4) ?
C19 C20 H20 . . 126.3 ?
C49 C50 H50 . . 118.5 ?
C51 C50 C49 . . 122.9(4) ?
C51 C50 H50 . . 118.5 ?
O6 C39 C38 . . 115.8(4) ?
C40 C39 O6 . . 109.8(5) ?
C40 C39 C38 . . 134.4(5) ?
C35 C34 H34 . . 126.4 ?
C35 C34 C33 . . 107.3(4) ?
C33 C34 H34 . . 126.4 ?
O2 C14 H14 . . 125.6 ?
C13 C14 O2 . . 108.9(5) ?
C13 C14 H14 . . 125.6 ?
N12 C38 C39 . . 119.9(4) ?
N12 C38 C37 . . 110.7(5) ?
C37 C38 C39 . . 129.4(5) ?
C18 C19 C20 . . 107.2(4) ?
C18 C19 H19 . . 126.4 ?
C20 C19 H19 . . 126.4 ?
C55 B3 C61 . . 111.2(3) ?
C43 B3 C61 . . 108.6(3) ?
C43 B3 C55 . . 109.8(3) ?
C43 B3 C49 . . 108.7(3) ?
C49 B3 C61 . . 111.3(3) ?
C49 B3 C55 . . 107.2(3) ?
C38 C37 H37 . . 127.2 ?
C36 C37 C38 . . 105.7(5) ?
C36 C37 H37 . . 127.2 ?
O6 C42 H42 . . 125.4 ?
C41 C42 O6 . . 109.2(5) ?
C41 C42 H42 . . 125.4 ?
C55 C56A H56A . . 117.5 ?
C57A C56A C55 . . 125.1(9) ?
C57A C56A H56A . . 117.5 ?
C32 C33 C34 . . 106.5(4) ?
C32 C33 H33 . . 126.7 ?
C34 C33 H33 . . 126.7 ?
C46 C47 C48 . . 120.5(5) ?
C46 C47 H47 . . 119.8 ?
C48 C47 H47 . . 119.8 ?
O2 C11 C10 . . 114.5(3) ?
C12 C11 O2 . . 109.3(5) ?
C12 C11 C10 . . 136.1(5) ?
C8 C9 H9 . . 127.3 ?
C8 C9 C10 . . 105.4(4) ?
C10 C9 H9 . . 127.3 ?
C11 C12 H12 . . 126.2 ?
C11 C12 C13 . . 107.6(5) ?
C13 C12 H12 . . 126.2 ?
N3 C8 C9 . . 108.7(4) ?
N3 C8 H8 . . 125.6 ?
C9 C8 H8 . . 125.6 ?
C39 C40 H40 . . 126.7 ?
C39 C40 C41 . . 106.5(5) ?
C41 C40 H40 . . 126.7 ?
C14 C13 C12 . . 107.5(4) ?
C14 C13 H13 . . 126.3 ?
C12 C13 H13 . . 126.3 ?
C42 C41 C40 . . 107.3(5) ?
C42 C41 H41 . . 126.3 ?
C40 C41 H41 . . 126.3 ?
C31 C30 H30 . . 127.9 ?
C29 C30 C31 . . 104.2(4) ?
C29 C30 H30 . . 127.9 ?
N9 C29 C30 . . 109.1(4) ?
N9 C29 H29 . . 125.5 ?
C30 C29 H29 . . 125.5 ?
N4 C10 C11 . . 120.4(4) ?
N4 C10 C9 . . 110.3(4) ?
C9 C10 C11 . . 129.3(4) ?
C58 C57A H57A . . 122.2 ?
C56A C57A C58 . . 115.6(9) ?
C56A C57A H57A . . 122.2 ?
N5 B1 N1 . . 108.5(3) ?
N5 B1 H1A . . 112(2) ?
N1 B1 H1A . . 107(2) ?
N3 B1 N5 . . 108.7(3) ?
N3 B1 N1 . . 110.3(3) ?
N3 B1 H1A . . 110(2) ?
N11 C36 C37 . . 107.9(4) ?
N11 C36 H36 . . 126.1 ?
C37 C36 H36 . . 126.1 ?
C58 C59A H59A . . 120.1 ?
C58 C59A C60A . . 119.8(6) ?
C60A C59A H59A . . 120.1 ?
N7 B2 H2A . . 112(2) ?
N9 B2 N7 . . 109.2(4) ?
N9 B2 H2A . . 108(2) ?
N11 B2 N7 . . 108.8(4) ?
N11 B2 N9 . . 108.6(4) ?
N11 B2 H2A . . 110(2) ?
C55 C60A H60A . . 115(6) ?
C59A C60A C55 . . 124.7(6) ?
C59A C60A H60A . . 120(6) ?
Cl2 C67 Cl1 . . 113.2(7) ?
Cl2 C67 H67A . . 108.9 ?
Cl2 C67 H67B . . 108.9 ?
Cl1 C67 H67A . . 108.9 ?
Cl1 C67 H67B . . 108.9 ?
H67A C67 H67B . . 107.8 ?
C55 C60 H60 . . 120.5 ?
C59 C60 C55 . . 118.9(8) ?
C59 C60 H60 . . 120.5 ?
C58 C59 H59 . . 121.0 ?
C60 C59 C58 . . 118.0(8) ?
C60 C59 H59 . . 121.0 ?
C58 C57 H57 . . 116.3 ?
C58 C57 C56 . . 127.3(12) ?
C56 C57 H57 . . 116.3 ?
C55 C56 C57 . . 122.9(10) ?
C55 C56 H56 . . 118.5 ?
C57 C56 H56 . . 118.5 ?
C61 C66A H66A . . 118.5 ?
C61 C66A C65A . . 123.1(10) ?
C65A C66A H66A . . 118.5 ?
C61 C62A H62A . . 119(8) ?
C63A C62A C61 . . 124.2(11) ?
C63A C62A H62A . . 117(8) ?
C66A C65A H65A . . 118.2 ?
C64A C65A C66A . . 123.6(12) ?
C64A C65A H65A . . 118.2 ?
C62A C63A H63A . . 119.3 ?
C64A C63A C62A . . 121.4(14) ?
C64A C63A H63A . . 119.3 ?
C65A C64A C63A . . 115.4(12) ?
C65A C64A H64A . . 122.3 ?
C63A C64A H64A . . 122.3 ?
Cl1A C67A H67C . . 109.5 ?
Cl1A C67A H67D . . 109.5 ?
H67C C67A H67D . . 108.1 ?
Cl2A C67A Cl1A . . 110.8(10) ?
Cl2A C67A H67C . . 109.5 ?
Cl2A C67A H67D . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Dy1 O3 . 2.755(3) ?
Dy1 O1 . 3.181(3) ?
Dy1 O5 . 2.775(3) ?
Dy1 O4 . 3.102(3) ?
Dy1 O2 . 2.887(3) ?
Dy1 O6 . 2.995(3) ?
Dy1 N2 . 2.626(3) ?
Dy1 N8 . 2.573(3) ?
Dy1 N10 . 2.489(3) ?
Dy1 N12 . 2.555(3) ?
Dy1 N6 . 2.525(3) ?
Dy1 N4 . 2.532(3) ?
O3 C21 . 1.383(5) ?
O3 C18 . 1.380(5) ?
O1 C7 . 1.386(5) ?
O1 C4 . 1.364(4) ?
O5 C35 . 1.381(4) ?
O5 C32 . 1.370(5) ?
O4 C25 . 1.356(5) ?
O4 C28 . 1.366(5) ?
O2 C14 . 1.376(5) ?
O2 C11 . 1.379(5) ?
O6 C39 . 1.368(5) ?
O6 C42 . 1.364(6) ?
N2 N1 . 1.366(4) ?
N2 C3 . 1.352(5) ?
N8 N7 . 1.368(4) ?
N8 C24 . 1.357(5) ?
N5 N6 . 1.363(4) ?
N5 C15 . 1.348(5) ?
N5 B1 . 1.527(6) ?
N7 C22 . 1.351(6) ?
N7 B2 . 1.533(7) ?
N1 C1 . 1.350(5) ?
N1 B1 . 1.538(6) ?
C61 C66 . 1.3900 ?
C61 C62 . 1.3900 ?
C61 B3 . 1.662(5) ?
C61 C66A . 1.367(10) ?
C61 C62A . 1.407(12) ?
C66 H66 . 0.9500 ?
C66 C65 . 1.3900 ?
C65 H65 . 0.9500 ?
C65 C64 . 1.3900 ?
C64 H64 . 0.9500 ?
C64 C63 . 1.3900 ?
C63 H63 . 0.9500 ?
C63 C62 . 1.3900 ?
C62 H62 . 0.9500 ?
C7 H7 . 0.9500 ?
C7 C6 . 1.317(6) ?
N10 N9 . 1.364(4) ?
N10 C31 . 1.341(5) ?
C55 B3 . 1.653(5) ?
C55 C56A . 1.449(11) ?
C55 C60A . 1.415(8) ?
C55 C60 . 1.449(10) ?
C55 C56 . 1.296(12) ?
C54 H54 . 0.9500 ?
C54 C49 . 1.389(5) ?
C54 C53 . 1.392(5) ?
C21 H21 . 0.9500 ?
C21 C20 . 1.334(7) ?
C43 C44 . 1.400(5) ?
C43 C48 . 1.393(5) ?
C43 B3 . 1.646(5) ?
C4 C3 . 1.440(5) ?
C4 C5 . 1.368(6) ?
N12 N11 . 1.372(5) ?
N12 C38 . 1.339(6) ?
C23 H23 . 0.9500 ?
C23 C22 . 1.362(8) ?
C23 C24 . 1.396(6) ?
N6 C17 . 1.347(5) ?
N4 N3 . 1.371(5) ?
N4 C10 . 1.341(5) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.405(5) ?
C2 C1 . 1.373(6) ?
C18 C17 . 1.433(6) ?
C18 C19 . 1.348(6) ?
C25 C26 . 1.350(6) ?
C25 C24 . 1.437(6) ?
N3 C8 . 1.345(5) ?
N3 B1 . 1.523(6) ?
C49 C50 . 1.397(5) ?
C49 B3 . 1.652(5) ?
C22 H22 . 0.9500 ?
C44 H44 . 0.9500 ?
C44 C45 . 1.394(6) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.417(7) ?
C35 H35 . 0.9500 ?
C35 C34 . 1.334(6) ?
C6 H6 . 0.9500 ?
C6 C5 . 1.421(6) ?
N9 C29 . 1.342(6) ?
N9 B2 . 1.532(6) ?
C17 C16 . 1.400(6) ?
C32 C31 . 1.439(6) ?
C32 C33 . 1.345(6) ?
C5 H5 . 0.9500 ?
C16 H16 . 0.9500 ?
C16 C15 . 1.362(7) ?
C53 H53 . 0.9500 ?
C53 C52 . 1.376(7) ?
N11 C36 . 1.349(6) ?
N11 B2 . 1.523(8) ?
C28 H28 . 0.9500 ?
C28 C27 . 1.350(7) ?
C27 H27 . 0.9500 ?
C15 H15 . 0.9500 ?
C46 H46 . 0.9500 ?
C46 C45 . 1.367(8) ?
C46 C47 . 1.370(8) ?
C1 H1 . 0.9500 ?
C52 H52 . 0.9500 ?
C52 C51 . 1.376(7) ?
C31 C30 . 1.390(6) ?
C45 H45 . 0.9500 ?
C58 H58A . 0.9500 ?
C58 H58 . 0.9500 ?
C58 C57A . 1.464(12) ?
C58 C59A . 1.302(9) ?
C58 C59 . 1.586(12) ?
C58 C57 . 1.185(16) ?
C48 H48 . 0.9500 ?
C48 C47 . 1.386(6) ?
C51 H51 . 0.9500 ?
C51 C50 . 1.392(6) ?
C20 H20 . 0.9500 ?
C20 C19 . 1.417(8) ?
C50 H50 . 0.9500 ?
C39 C38 . 1.429(7) ?
C39 C40 . 1.345(7) ?
C34 H34 . 0.9500 ?
C34 C33 . 1.426(6) ?
C14 H14 . 0.9500 ?
C14 C13 . 1.355(7) ?
C38 C37 . 1.392(6) ?
C19 H19 . 0.9500 ?
C37 H37 . 0.9500 ?
C37 C36 . 1.364(9) ?
C42 H42 . 0.9500 ?
C42 C41 . 1.350(7) ?
C56A H56A . 0.9500 ?
C56A C57A . 1.379(17) ?
C33 H33 . 0.9500 ?
C47 H47 . 0.9500 ?
C11 C12 . 1.342(6) ?
C11 C10 . 1.427(7) ?
C9 H9 . 0.9500 ?
C9 C8 . 1.354(7) ?
C9 C10 . 1.402(6) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.398(8) ?
C8 H8 . 0.9500 ?
C40 H40 . 0.9500 ?
C40 C41 . 1.413(9) ?
C13 H13 . 0.9500 ?
C41 H41 . 0.9500 ?
C30 H30 . 0.9500 ?
C30 C29 . 1.376(7) ?
C29 H29 . 0.9500 ?
C57A H57A . 0.9500 ?
B1 H1A . 1.08(4) ?
C36 H36 . 0.9500 ?
C59A H59A . 0.9500 ?
C59A C60A . 1.394(10) ?
B2 H2A . 1.12(5) ?
C60A H60A . 1.01(11) ?
Cl2 C67 . 1.726(13) ?
Cl1 C67 . 1.768(12) ?
C67 H67A . 0.9900 ?
C67 H67B . 0.9900 ?
C60 H60 . 0.9500 ?
C60 C59 . 1.400(13) ?
C59 H59 . 0.9500 ?
C57 H57 . 0.9500 ?
C57 C56 . 1.418(18) ?
C56 H56 . 0.9500 ?
C66A H66A . 0.9500 ?
C66A C65A . 1.423(15) ?
C62A H62A . 0.81(11) ?
C62A C63A . 1.403(14) ?
C65A H65A . 0.9500 ?
C65A C64A . 1.33(2) ?
C63A H63A . 0.9500 ?
C63A C64A . 1.37(2) ?
C64A H64A . 0.9500 ?
Cl1A C67A . 1.784(18) ?
C67A H67C . 0.9900 ?
C67A H67D . 0.9900 ?
C67A Cl2A . 1.738(15) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Dy1 O3 C21 C20 . . . . -176.7(3) ?
Dy1 O3 C18 C17 . . . . -1.9(4) ?
Dy1 O3 C18 C19 . . . . 177.3(3) ?
Dy1 O1 C7 C6 . . . . 169.2(3) ?
Dy1 O1 C4 C3 . . . . 7.2(4) ?
Dy1 O1 C4 C5 . . . . -172.6(3) ?
Dy1 O5 C35 C34 . . . . 174.9(3) ?
Dy1 O5 C32 C31 . . . . 4.1(5) ?
Dy1 O5 C32 C33 . . . . -175.7(3) ?
Dy1 O4 C25 C26 . . . . 158.9(3) ?
Dy1 O4 C25 C24 . . . . -19.3(4) ?
Dy1 O4 C28 C27 . . . . -152.6(3) ?
Dy1 O2 C14 C13 . . . . -167.3(3) ?
Dy1 O2 C11 C12 . . . . 170.1(3) ?
Dy1 O2 C11 C10 . . . . -9.7(4) ?
Dy1 O6 C39 C38 . . . . 8.6(4) ?
Dy1 O6 C39 C40 . . . . -171.5(3) ?
Dy1 O6 C42 C41 . . . . 168.6(3) ?
Dy1 N2 N1 C1 . . . . -176.3(3) ?
Dy1 N2 N1 B1 . . . . -0.9(5) ?
Dy1 N2 C3 C4 . . . . -3.1(5) ?
Dy1 N2 C3 C2 . . . . 175.5(2) ?
Dy1 N8 N7 C22 . . . . 178.7(3) ?
Dy1 N8 N7 B2 . . . . 4.1(5) ?
Dy1 N8 C24 C23 . . . . -178.5(3) ?
Dy1 N8 C24 C25 . . . . -0.4(5) ?
Dy1 N10 N9 C29 . . . . 177.0(4) ?
Dy1 N10 N9 B2 . . . . -3.8(7) ?
Dy1 N10 C31 C32 . . . . 3.0(6) ?
Dy1 N10 C31 C30 . . . . -177.2(4) ?
Dy1 N12 N11 C36 . . . . 177.9(3) ?
Dy1 N12 N11 B2 . . . . -5.2(5) ?
Dy1 N12 C38 C39 . . . . 4.1(5) ?
Dy1 N12 C38 C37 . . . . -177.6(3) ?
Dy1 N6 C17 C18 . . . . 3.1(5) ?
Dy1 N6 C17 C16 . . . . -176.6(3) ?
Dy1 N4 N3 C8 . . . . 176.1(3) ?
Dy1 N4 N3 B1 . . . . -1.6(5) ?
Dy1 N4 C10 C11 . . . . 3.9(5) ?
Dy1 N4 C10 C9 . . . . -175.4(3) ?
O3 C21 C20 C19 . . . . 0.2(5) ?
O3 C18 C17 N6 . . . . -0.5(5) ?
O3 C18 C17 C16 . . . . 179.2(4) ?
O3 C18 C19 C20 . . . . -0.2(5) ?
O1 C7 C6 C5 . . . . 1.0(5) ?
O1 C4 C3 N2 . . . . -4.0(5) ?
O1 C4 C3 C2 . . . . 177.7(4) ?
O1 C4 C5 C6 . . . . 0.5(5) ?
O5 C35 C34 C33 . . . . 0.2(5) ?
O5 C32 C31 N10 . . . . -4.6(6) ?
O5 C32 C31 C30 . . . . 175.6(5) ?
O5 C32 C33 C34 . . . . -0.4(5) ?
O4 C25 C26 C27 . . . . 0.0(5) ?
O4 C25 C24 N8 . . . . 15.2(5) ?
O4 C25 C24 C23 . . . . -167.0(4) ?
O4 C28 C27 C26 . . . . 0.9(6) ?
O2 C14 C13 C12 . . . . -0.2(6) ?
O2 C11 C12 C13 . . . . 0.0(5) ?
O2 C11 C10 N4 . . . . 4.9(5) ?
O2 C11 C10 C9 . . . . -175.9(4) ?
O6 C39 C38 N12 . . . . -8.7(5) ?
O6 C39 C38 C37 . . . . 173.4(4) ?
O6 C39 C40 C41 . . . . 0.3(5) ?
O6 C42 C41 C40 . . . . -0.1(6) ?
N2 N1 C1 C2 . . . . -0.1(5) ?
N2 N1 B1 N5 . . . . -59.6(5) ?
N2 N1 B1 N3 . . . . 59.3(5) ?
N8 N7 C22 C23 . . . . -0.2(6) ?
N8 N7 B2 N9 . . . . -60.8(6) ?
N8 N7 B2 N11 . . . . 57.5(5) ?
N5 N6 C17 C18 . . . . -180.0(3) ?
N5 N6 C17 C16 . . . . 0.3(5) ?
N7 N8 C24 C23 . . . . -0.1(4) ?
N7 N8 C24 C25 . . . . 178.0(3) ?
N1 N2 C3 C4 . . . . -179.9(3) ?
N1 N2 C3 C2 . . . . -1.3(4) ?
C61 C66 C65 C64 . . . . 0.0 ?
C61 C66A C65A C64A . . . . -5.1(18) ?
C61 C62A C63A C64A . . . . 4.1(19) ?
C66 C61 C62 C63 . . . . 0.0 ?
C66 C61 B3 C55 . . . . -58.3(4) ?
C66 C61 B3 C43 . . . . 62.6(4) ?
C66 C61 B3 C49 . . . . -177.7(3) ?
C66 C65 C64 C63 . . . . 0.0 ?
C65 C64 C63 C62 . . . . 0.0 ?
C64 C63 C62 C61 . . . . 0.0 ?
C62 C61 C66 C65 . . . . 0.0 ?
C62 C61 B3 C55 . . . . 123.4(3) ?
C62 C61 B3 C43 . . . . -115.7(3) ?
C62 C61 B3 C49 . . . . 4.0(4) ?
C7 O1 C4 C3 . . . . 179.8(3) ?
C7 O1 C4 C5 . . . . 0.1(4) ?
C7 C6 C5 C4 . . . . -0.9(5) ?
N10 N9 C29 C30 . . . . 0.2(8) ?
N10 N9 B2 N7 . . . . 61.6(6) ?
N10 N9 B2 N11 . . . . -56.9(6) ?
N10 C31 C30 C29 . . . . 0.2(7) ?
C55 C56A C57A C58 . . . . 2.8(15) ?
C55 C60 C59 C58 . . . . -0.5(15) ?
C54 C49 C50 C51 . . . . 0.9(6) ?
C54 C49 B3 C61 . . . . -135.1(3) ?
C54 C49 B3 C55 . . . . 103.1(4) ?
C54 C49 B3 C43 . . . . -15.5(5) ?
C54 C53 C52 C51 . . . . 2.7(6) ?
C21 O3 C18 C17 . . . . -178.9(3) ?
C21 O3 C18 C19 . . . . 0.3(4) ?
C21 C20 C19 C18 . . . . 0.0(5) ?
C43 C44 C45 C46 . . . . -0.3(7) ?
C43 C48 C47 C46 . . . . -0.9(7) ?
C4 O1 C7 C6 . . . . -0.7(5) ?
N12 N11 C36 C37 . . . . 0.1(5) ?
N12 N11 B2 N7 . . . . -57.2(5) ?
N12 N11 B2 N9 . . . . 61.6(5) ?
N12 C38 C37 C36 . . . . -0.5(5) ?
N6 N5 C15 C16 . . . . 0.0(5) ?
N6 N5 B1 N1 . . . . 60.8(5) ?
N6 N5 B1 N3 . . . . -59.2(5) ?
N6 C17 C16 C15 . . . . -0.3(5) ?
N4 N3 C8 C9 . . . . -0.5(5) ?
N4 N3 B1 N5 . . . . 60.1(4) ?
N4 N3 B1 N1 . . . . -58.7(5) ?
C18 O3 C21 C20 . . . . -0.3(5) ?
C18 C17 C16 C15 . . . . -180.0(4) ?
C25 O4 C28 C27 . . . . -0.9(5) ?
C25 C26 C27 C28 . . . . -0.5(5) ?
N3 N4 C10 C11 . . . . -179.9(3) ?
N3 N4 C10 C9 . . . . 0.8(4) ?
C49 C54 C53 C52 . . . . -2.3(6) ?
C22 N7 B2 N9 . . . . 125.5(5) ?
C22 N7 B2 N11 . . . . -116.1(5) ?
C22 C23 C24 N8 . . . . 0.0(5) ?
C22 C23 C24 C25 . . . . -177.9(4) ?
C3 N2 N1 C1 . . . . 0.9(4) ?
C3 N2 N1 B1 . . . . 176.3(4) ?
C3 C4 C5 C6 . . . . -179.2(4) ?
C3 C2 C1 N1 . . . . -0.7(5) ?
C44 C43 C48 C47 . . . . 1.2(6) ?
C44 C43 B3 C61 . . . . 29.4(5) ?
C44 C43 B3 C55 . . . . 151.2(3) ?
C44 C43 B3 C49 . . . . -91.8(4) ?
C26 C25 C24 N8 . . . . -162.4(4) ?
C26 C25 C24 C23 . . . . 15.4(8) ?
C35 O5 C32 C31 . . . . -179.6(4) ?
C35 O5 C32 C33 . . . . 0.6(5) ?
C35 C34 C33 C32 . . . . 0.1(6) ?
C24 N8 N7 C22 . . . . 0.2(5) ?
C24 N8 N7 B2 . . . . -174.4(4) ?
C24 C23 C22 N7 . . . . 0.1(6) ?
C24 C25 C26 C27 . . . . 177.7(4) ?
N9 N10 C31 C32 . . . . -179.9(4) ?
N9 N10 C31 C30 . . . . -0.1(6) ?
C17 C18 C19 C20 . . . . 178.7(5) ?
C17 C16 C15 N5 . . . . 0.2(6) ?
C32 O5 C35 C34 . . . . -0.5(5) ?
C32 C31 C30 C29 . . . . -180.0(6) ?
C5 C4 C3 N2 . . . . 175.7(4) ?
C5 C4 C3 C2 . . . . -2.7(7) ?
C53 C54 C49 C50 . . . . 0.5(5) ?
C53 C54 C49 B3 . . . . -176.4(3) ?
C53 C52 C51 C50 . . . . -1.4(7) ?
N11 N12 C38 C39 . . . . -177.7(3) ?
N11 N12 C38 C37 . . . . 0.6(4) ?
C28 O4 C25 C26 . . . . 0.5(5) ?
C28 O4 C25 C24 . . . . -177.7(4) ?
C15 N5 N6 Dy1 . . . . 176.7(3) ?
C15 N5 N6 C17 . . . . -0.2(5) ?
C15 N5 B1 N1 . . . . -115.0(5) ?
C15 N5 B1 N3 . . . . 125.0(5) ?
C1 N1 B1 N5 . . . . 115.1(4) ?
C1 N1 B1 N3 . . . . -125.9(4) ?
C1 C2 C3 N2 . . . . 1.3(5) ?
C1 C2 C3 C4 . . . . 179.8(4) ?
C52 C51 C50 C49 . . . . -0.4(7) ?
C31 N10 N9 C29 . . . . -0.1(6) ?
C31 N10 N9 B2 . . . . 179.1(5) ?
C31 C32 C33 C34 . . . . 179.8(5) ?
C31 C30 C29 N9 . . . . -0.3(8) ?
C45 C46 C47 C48 . . . . -0.1(8) ?
C58 C59A C60A C55 . . . . -1.1(11) ?
C58 C57 C56 C55 . . . . -8(2) ?
C48 C43 C44 C45 . . . . -0.6(6) ?
C48 C43 B3 C61 . . . . -155.1(3) ?
C48 C43 B3 C55 . . . . -33.4(5) ?
C48 C43 B3 C49 . . . . 83.6(4) ?
C50 C49 B3 C61 . . . . 48.2(5) ?
C50 C49 B3 C55 . . . . -73.6(4) ?
C50 C49 B3 C43 . . . . 167.7(3) ?
C39 O6 C42 C41 . . . . 0.3(5) ?
C39 C38 C37 C36 . . . . 177.6(4) ?
C39 C40 C41 C42 . . . . -0.1(6) ?
C14 O2 C11 C12 . . . . -0.1(5) ?
C14 O2 C11 C10 . . . . -179.9(4) ?
C38 N12 N11 C36 . . . . -0.4(4) ?
C38 N12 N11 B2 . . . . 176.4(4) ?
C38 C39 C40 C41 . . . . -179.9(5) ?
C38 C37 C36 N11 . . . . 0.2(5) ?
C19 C18 C17 N6 . . . . -179.4(5) ?
C19 C18 C17 C16 . . . . 0.3(9) ?
B3 C61 C66 C65 . . . . -178.4(3) ?
B3 C61 C62 C63 . . . . 178.2(4) ?
B3 C61 C66A C65A . . . . -179.4(7) ?
B3 C61 C62A C63A . . . . 178.9(9) ?
B3 C55 C56A C57A . . . . -179.8(8) ?
B3 C55 C60A C59A . . . . 179.0(6) ?
B3 C55 C60 C59 . . . . 178.7(9) ?
B3 C55 C56 C57 . . . . -175.0(9) ?
B3 C43 C44 C45 . . . . 175.1(4) ?
B3 C43 C48 C47 . . . . -174.5(4) ?
B3 C49 C50 C51 . . . . 177.9(4) ?
C42 O6 C39 C38 . . . . 179.8(3) ?
C42 O6 C39 C40 . . . . -0.3(5) ?
C56A C55 B3 C61 . . . . -160.8(5) ?
C56A C55 B3 C43 . . . . 79.0(6) ?
C56A C55 B3 C49 . . . . -39.0(6) ?
C56A C55 C60A C59A . . . . -9.2(9) ?
C33 C32 C31 N10 . . . . 175.1(5) ?
C33 C32 C31 C30 . . . . -4.6(10) ?
C47 C46 C45 C44 . . . . 0.6(7) ?
C11 O2 C14 C13 . . . . 0.2(5) ?
C11 C12 C13 C14 . . . . 0.1(6) ?
C12 C11 C10 N4 . . . . -174.8(5) ?
C12 C11 C10 C9 . . . . 4.3(8) ?
C8 N3 B1 N5 . . . . -117.2(4) ?
C8 N3 B1 N1 . . . . 124.0(4) ?
C8 C9 C10 N4 . . . . -1.1(5) ?
C8 C9 C10 C11 . . . . 179.7(4) ?
C40 C39 C38 N12 . . . . 171.4(5) ?
C40 C39 C38 C37 . . . . -6.5(8) ?
C29 N9 B2 N7 . . . . -119.5(6) ?
C29 N9 B2 N11 . . . . 122.0(6) ?
C10 N4 N3 C8 . . . . -0.2(4) ?
C10 N4 N3 B1 . . . . -178.0(3) ?
C10 C11 C12 C13 . . . . 179.8(5) ?
C10 C9 C8 N3 . . . . 0.9(5) ?
C57A C58 C59A C60A . . . . 13.6(11) ?
B1 N5 N6 Dy1 . . . . 0.2(5) ?
B1 N5 N6 C17 . . . . -176.7(4) ?
B1 N5 C15 C16 . . . . 176.2(4) ?
B1 N1 C1 C2 . . . . -175.4(4) ?
B1 N3 C8 C9 . . . . 177.1(4) ?
C36 N11 B2 N7 . . . . 119.1(4) ?
C36 N11 B2 N9 . . . . -122.1(4) ?
C59A C58 C57A C56A . . . . -14.3(13) ?
B2 N7 C22 C23 . . . . 174.1(5) ?
B2 N9 C29 C30 . . . . -178.8(6) ?
B2 N11 C36 C37 . . . . -176.6(4) ?
C60A C55 B3 C61 . . . . 10.2(6) ?
C60A C55 B3 C43 . . . . -110.0(5) ?
C60A C55 B3 C49 . . . . 132.1(5) ?
C60A C55 C56A C57A . . . . 7.9(12) ?
C60 C55 B3 C61 . . . . 61.6(6) ?
C60 C55 B3 C43 . . . . -58.6(6) ?
C60 C55 B3 C49 . . . . -176.5(6) ?
C60 C55 C56 C57 . . . . -6.2(16) ?
C59 C58 C57 C56 . . . . 15.6(19) ?
C57 C58 C59 C60 . . . . -11.3(15) ?
C56 C55 B3 C61 . . . . -129.5(8) ?
C56 C55 B3 C43 . . . . 110.3(8) ?
C56 C55 B3 C49 . . . . -7.7(8) ?
C56 C55 C60 C59 . . . . 8.8(14) ?
C66A C61 B3 C55 . . . . -12.9(7) ?
C66A C61 B3 C43 . . . . 108.1(6) ?
C66A C61 B3 C49 . . . . -132.3(6) ?
C66A C61 C62A C63A . . . . -9.1(12) ?
C66A C65A C64A C63A . . . . -1(2) ?
C62A C61 B3 C55 . . . . 157.7(6) ?
C62A C61 B3 C43 . . . . -81.4(6) ?
C62A C61 B3 C49 . . . . 38.2(6) ?
C62A C61 C66A C65A . . . . 9.5(11) ?
C62A C63A C64A C65A . . . . 1(2) ?
