#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:50:18 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272700 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709094.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_7709094
loop_
_publ_author_name
'Mondal, Arpan'
'Konar, Sanjit'
_publ_section_title
;
 Effect of an axial coordination environment on quantum tunnelling of
 magnetization for dysprosium single-ion magnets with theoretical insight.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1464
_journal_page_last               1473
_journal_paper_doi               10.1039/d1dt03678e
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C51 H59 B2 Cl Dy N8 O7'
_chemical_formula_weight         1115.63
_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
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-09-19 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.5360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9371(2)
_cell_length_b                   19.0224(4)
_cell_length_c                   22.7876(4)
_cell_measurement_reflns_used    8946
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.32
_cell_volume                     5172.57(17)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30468
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.826
_diffrn_reflns_theta_min         1.395
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.47
_exptl_transmission_factor_max   0.482
_exptl_transmission_factor_min   0.366
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0320
_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)+(0.0246P)²+2.3987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8351
_reflns_number_total             9924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03678e2.cif
_cod_data_source_block           Complex-1
_cod_depositor_comments
'Adding full bibliography for 7709094--7709095.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709094
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
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 0.44792(2) 0.29079(2) 0.22004(2) 0.01826(5) Uani 1 1 d . . . . .
Cl1 Cl 0.20304(7) 0.11423(4) 0.48463(3) 0.0343(2) Uani 1 1 d . . . . .
O2 O 0.57268(16) 0.23707(10) 0.14818(8) 0.0218(5) Uani 1 1 d . . . . .
O5 O 0.63657(16) 0.31288(10) 0.24606(8) 0.0228(5) Uani 1 1 d . . . . .
O1 O 0.47615(16) 0.25730(10) 0.32129(8) 0.0224(5) Uani 1 1 d . . . . .
O3 O 0.40266(16) 0.17207(10) 0.22984(8) 0.0227(5) Uani 1 1 d . . . . .
O6 O 0.51316(16) 0.40065(10) 0.25333(8) 0.0213(5) Uani 1 1 d . . . . .
O4 O 0.31023(17) 0.23379(10) 0.16061(8) 0.0235(5) Uani 1 1 d . . . . .
N7 N 0.7061(2) 0.26265(13) 0.08039(10) 0.0262(6) Uani 1 1 d . . . . .
H7 H 0.723777 0.294579 0.055567 0.031 Uiso 1 1 calc R U . . .
N5 N 0.4720(2) 0.35626(13) 0.12560(10) 0.0215(6) Uani 1 1 d . . . . .
N6 N 0.5653(2) 0.33887(13) 0.09603(10) 0.0250(6) Uani 1 1 d . . . . .
H6 H 0.592479 0.365910 0.069716 0.030 Uiso 1 1 calc R U . . .
N2 N 0.2949(2) 0.27902(12) 0.34137(10) 0.0244(6) Uani 1 1 d . . . . .
H2 H 0.239211 0.275615 0.364354 0.029 Uiso 1 1 calc R U . . .
N4 N 0.2993(2) 0.38116(12) 0.18938(10) 0.0208(6) Uani 1 1 d . . . . .
N3 N 0.2876(2) 0.31333(12) 0.28870(10) 0.0212(6) Uani 1 1 d . . . . .
O7 O 0.1410(2) 0.25776(13) 0.43271(11) 0.0463(7) Uani 1 1 d . . . . .
H7A H 0.151319 0.217830 0.445304 0.069 Uiso 1 1 calc R U . . .
N1 N 0.4052(2) 0.21526(14) 0.40616(10) 0.0314(7) Uani 1 1 d . . . . .
H1 H 0.344897 0.210225 0.425515 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4202(2) 0.41356(15) 0.11201(12) 0.0220(7) Uani 1 1 d . . . . .
C18 C 0.7789(3) 0.20408(15) 0.08328(12) 0.0229(7) Uani 1 1 d . . . . .
C17 C 0.6136(2) 0.27576(15) 0.11062(12) 0.0207(7) Uani 1 1 d . . . . .
C14 C 0.3142(2) 0.42355(15) 0.14286(12) 0.0211(7) Uani 1 1 d . . . . .
C32 C 0.3155(3) 0.09774(16) 0.14446(13) 0.0243(7) Uani 1 1 d . . . . .
C39 C 0.4717(3) 0.47051(16) 0.25623(16) 0.0370(9) Uani 1 1 d . . . . .
H39A H 0.487962 0.494834 0.220534 0.056 Uiso 1 1 calc R U . . .
H39B H 0.507092 0.494433 0.288863 0.056 Uiso 1 1 calc R U . . .
H39C H 0.392161 0.469477 0.261237 0.056 Uiso 1 1 calc R U . . .
C40 C 0.6608(3) 0.39536(15) 0.33759(14) 0.0279(7) Uani 1 1 d . . . . .
C19 C 0.8854(3) 0.21498(16) 0.06208(13) 0.0275(7) Uani 1 1 d . . . . .
H19 H 0.906065 0.259272 0.048893 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5056(3) 0.18588(17) 0.43069(13) 0.0279(7) Uani 1 1 d . . . . .
C33 C 0.2392(3) 0.04337(17) 0.13810(14) 0.0327(8) Uani 1 1 d . . . . .
H33 H 0.174477 0.044579 0.159923 0.039 Uiso 1 1 calc R U . . .
C46 C 0.7155(2) 0.43664(16) 0.22777(14) 0.0275(7) Uani 1 1 d . . . . .
C1 C 0.6080(3) 0.21674(18) 0.42408(15) 0.0375(9) Uani 1 1 d . . . . .
H1A H 0.614450 0.257613 0.402040 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3977(3) 0.25049(16) 0.35471(12) 0.0234(7) Uani 1 1 d . . . . .
C23 C 0.7476(3) 0.13876(16) 0.10301(13) 0.0294(8) Uani 1 1 d . . . . .
H23 H 0.676497 0.131536 0.117643 0.035 Uiso 1 1 calc R U . . .
C45 C 0.5732(3) 0.40100(16) 0.37714(14) 0.0339(8) Uani 1 1 d . . . . .
H45 H 0.499958 0.400068 0.362255 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2017(2) 0.38515(15) 0.21816(12) 0.0202(6) Uani 1 1 d . . . . .
C11 C 0.1161(3) 0.43004(16) 0.19966(13) 0.0268(7) Uani 1 1 d . . . . .
H11 H 0.048277 0.430738 0.218849 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2342(3) 0.47177(15) 0.12424(12) 0.0237(7) Uani 1 1 d . . . . .
H13 H 0.248178 0.502336 0.093437 0.028 Uiso 1 1 calc R U . . .
B2 B 0.6356(3) 0.38780(18) 0.26748(16) 0.0249(8) Uani 1 1 d . . . . .
C26 C 0.1887(3) 0.15790(15) 0.22860(13) 0.0242(7) Uani 1 1 d . . . . .
C8 C 0.1953(2) 0.34275(15) 0.27237(12) 0.0221(7) Uani 1 1 d . . . . .
C2 C 0.7020(3) 0.1864(2) 0.45061(16) 0.0442(9) Uani 1 1 d . . . . .
H2A H 0.771931 0.206738 0.445571 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0889(3) 0.33990(17) 0.30560(14) 0.0312(8) Uani 1 1 d . . . . .
H9A H 0.082113 0.294637 0.323798 0.047 Uiso 1 1 calc R U . . .
H9B H 0.026212 0.347453 0.279058 0.047 Uiso 1 1 calc R U . . .
H9C H 0.090062 0.375771 0.335237 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4616(3) 0.46398(17) 0.06727(14) 0.0330(8) Uani 1 1 d . . . . .
H16A H 0.536173 0.478807 0.078200 0.050 Uiso 1 1 calc R U . . .
H16B H 0.413024 0.504157 0.065234 0.050 Uiso 1 1 calc R U . . .
H16C H 0.462333 0.441363 0.029617 0.050 Uiso 1 1 calc R U . . .
C41 C 0.7677(3) 0.39688(18) 0.36223(16) 0.0424(9) Uani 1 1 d . . . . .
H41 H 0.828873 0.394713 0.337857 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1910(3) 0.13695(16) 0.28760(14) 0.0321(8) Uani 1 1 d . . . . .
H27 H 0.259341 0.125382 0.305602 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2552(3) -0.01308(18) 0.10036(15) 0.0389(9) Uani 1 1 d . . . . .
H34 H 0.202120 -0.048750 0.097412 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4656(3) 0.11417(18) 0.25068(16) 0.0428(9) Uani 1 1 d . . . . .
H24A H 0.525992 0.105222 0.224685 0.064 Uiso 1 1 calc R U . . .
H24B H 0.418244 0.073488 0.252283 0.064 Uiso 1 1 calc R U . . .
H24C H 0.495619 0.124357 0.289256 0.064 Uiso 1 1 calc R U . . .
C20 C 0.9607(3) 0.15998(18) 0.06060(14) 0.0333(8) Uani 1 1 d . . . . .
H20 H 1.032239 0.167319 0.046624 0.040 Uiso 1 1 calc R U . . .
C31 C 0.0832(3) 0.17375(19) 0.20495(15) 0.0376(9) Uani 1 1 d . . . . .
H31 H 0.077130 0.187883 0.165928 0.045 Uiso 1 1 calc R U . . .
C47 C 0.7669(3) 0.4120(2) 0.17777(15) 0.0407(9) Uani 1 1 d . . . . .
H47 H 0.761418 0.364337 0.168903 0.049 Uiso 1 1 calc R U . . .
C38 C 0.7247(3) 0.26664(18) 0.26322(16) 0.0375(9) Uani 1 1 d . . . . .
H38A H 0.716929 0.253739 0.303639 0.056 Uiso 1 1 calc R U . . .
H38B H 0.795393 0.289678 0.258432 0.056 Uiso 1 1 calc R U . . .
H38C H 0.721346 0.225183 0.239209 0.056 Uiso 1 1 calc R U . . .
B1 B 0.3014(3) 0.16259(18) 0.18990(15) 0.0220(8) Uani 1 1 d . . . . .
C12 C 0.1333(3) 0.47360(16) 0.15230(13) 0.0283(7) Uani 1 1 d . . . . .
H12 H 0.076955 0.504102 0.139344 0.034 Uiso 1 1 calc R U . . .
C37 C 0.4095(3) 0.09347(19) 0.10961(15) 0.0404(9) Uani 1 1 d . . . . .
H37 H 0.462159 0.129484 0.111446 0.048 Uiso 1 1 calc R U . . .
C50 C 0.7841(3) 0.5518(2) 0.2004(2) 0.0573(12) Uani 1 1 d . . . . .
H50 H 0.788968 0.599716 0.208184 0.069 Uiso 1 1 calc R U . . .
C28 C 0.0943(3) 0.13292(18) 0.31999(15) 0.0405(9) Uani 1 1 d . . . . .
H28 H 0.099098 0.118965 0.359094 0.049 Uiso 1 1 calc R U . . .
C22 C 0.8240(3) 0.08383(18) 0.10069(14) 0.0362(9) Uani 1 1 d . . . . .
H22 H 0.803219 0.039379 0.113446 0.043 Uiso 1 1 calc R U . . .
C51 C 0.7274(3) 0.50797(19) 0.23820(17) 0.0455(10) Uani 1 1 d . . . . .
H51 H 0.696351 0.527147 0.271611 0.055 Uiso 1 1 calc R U . . .
C30 C -0.0138(3) 0.1693(2) 0.23735(18) 0.0501(11) Uani 1 1 d . . . . .
H30 H -0.082783 0.180035 0.219660 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2545(4) 0.2486(2) 0.10643(16) 0.0524(11) Uani 1 1 d . . . . .
H25A H 0.187672 0.275037 0.113397 0.079 Uiso 1 1 calc R U . . .
H25B H 0.235069 0.205336 0.087020 0.079 Uiso 1 1 calc R U . . .
H25C H 0.303034 0.275511 0.082105 0.079 Uiso 1 1 calc R U . . .
C49 C 0.8327(3) 0.5248(3) 0.15193(19) 0.0588(12) Uani 1 1 d . . . . .
H49 H 0.870541 0.554243 0.126617 0.071 Uiso 1 1 calc R U . . .
C29 C -0.0083(3) 0.14933(19) 0.29490(17) 0.0454(10) Uani 1 1 d . . . . .
H29 H -0.072919 0.146873 0.316728 0.054 Uiso 1 1 calc R U . . .
C44 C 0.5901(4) 0.40782(19) 0.43671(16) 0.0475(10) Uani 1 1 d . . . . .
H44 H 0.529382 0.412950 0.461081 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3499(3) -0.01583(19) 0.06749(15) 0.0416(9) Uani 1 1 d . . . . .
H35 H 0.361679 -0.053340 0.042221 0.050 Uiso 1 1 calc R U . . .
C21 C 0.9300(3) 0.09402(18) 0.07983(15) 0.0377(9) Uani 1 1 d . . . . .
H21 H 0.980438 0.056830 0.078691 0.045 Uiso 1 1 calc R U . . .
C48 C 0.8258(3) 0.4550(3) 0.14060(17) 0.0544(12) Uani 1 1 d . . . . .
H48 H 0.860380 0.436103 0.108076 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4960(3) 0.12567(19) 0.46477(14) 0.0368(9) Uani 1 1 d . . . . .
H5 H 0.426311 0.104826 0.469342 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6936(3) 0.1269(2) 0.48417(15) 0.0463(10) Uani 1 1 d . . . . .
H3 H 0.757267 0.106880 0.501649 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6961(4) 0.4070(2) 0.45969(18) 0.0567(12) Uani 1 1 d . . . . .
H43 H 0.707965 0.410116 0.500114 0.068 Uiso 1 1 calc R U . . .
C42 C 0.7863(4) 0.4017(2) 0.42346(19) 0.0575(12) Uani 1 1 d . . . . .
H42 H 0.858943 0.401188 0.439282 0.069 Uiso 1 1 calc R U . . .
C36 C 0.4268(3) 0.0374(2) 0.07245(16) 0.0498(11) Uani 1 1 d . . . . .
H36 H 0.491334 0.035796 0.050538 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5899(3) 0.0970(2) 0.49174(15) 0.0448(10) Uani 1 1 d . . . . .
H4 H 0.583334 0.057233 0.515163 0.054 Uiso 1 1 calc R U . . .
C52 C 0.0404(4) 0.2838(2) 0.4534(2) 0.0753(15) Uani 1 1 d . . . . .
H52A H -0.019740 0.271117 0.426672 0.113 Uiso 1 1 calc R U . . .
H52B H 0.044756 0.334056 0.456418 0.113 Uiso 1 1 calc R U . . .
H52C H 0.026970 0.264130 0.491363 0.113 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'
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
O3 Dy1 O6 154.88(7) . . ?
O3 Dy1 O5 111.80(7) . . ?
O6 Dy1 O5 56.80(6) . . ?
O3 Dy1 O4 56.77(7) . . ?
O6 Dy1 O4 144.32(7) . . ?
O5 Dy1 O4 150.78(6) . . ?
O3 Dy1 O1 71.29(7) . . ?
O6 Dy1 O1 83.64(7) . . ?
O5 Dy1 O1 72.37(6) . . ?
O4 Dy1 O1 120.30(7) . . ?
O3 Dy1 O2 78.93(6) . . ?
O6 Dy1 O2 112.48(6) . . ?
O5 Dy1 O2 69.51(7) . . ?
O4 Dy1 O2 81.52(7) . . ?
O1 Dy1 O2 117.08(6) . . ?
O3 Dy1 N5 126.47(7) . . ?
O6 Dy1 N5 77.93(7) . . ?
O5 Dy1 N5 89.82(7) . . ?
O4 Dy1 N5 80.22(7) . . ?
O1 Dy1 N5 159.46(7) . . ?
O2 Dy1 N5 63.32(7) . . ?
O3 Dy1 N3 85.65(7) . . ?
O6 Dy1 N3 84.24(7) . . ?
O5 Dy1 N3 123.14(7) . . ?
O4 Dy1 N3 84.64(7) . . ?
O1 Dy1 N3 62.81(7) . . ?
O2 Dy1 N3 163.27(7) . . ?
N5 Dy1 N3 123.35(8) . . ?
O3 Dy1 N4 121.09(7) . . ?
O6 Dy1 N4 73.23(7) . . ?
O5 Dy1 N4 127.04(7) . . ?
O4 Dy1 N4 71.63(7) . . ?
O1 Dy1 N4 121.21(7) . . ?
O2 Dy1 N4 121.67(7) . . ?
N5 Dy1 N4 61.71(7) . . ?
N3 Dy1 N4 61.68(7) . . ?
O3 Dy1 B1 28.40(8) . . ?
O6 Dy1 B1 164.05(8) . . ?
O5 Dy1 B1 137.30(8) . . ?
O4 Dy1 B1 28.84(8) . . ?
O1 Dy1 B1 93.92(8) . . ?
O2 Dy1 B1 82.69(8) . . ?
N5 Dy1 B1 106.27(8) . . ?
N3 Dy1 B1 80.66(8) . . ?
N4 Dy1 B1 94.94(9) . . ?
C17 O2 Dy1 117.98(17) . . ?
C38 O5 B2 120.6(3) . . ?
C38 O5 Dy1 131.07(19) . . ?
B2 O5 Dy1 103.61(17) . . ?
C7 O1 Dy1 122.1(2) . . ?
C24 O3 B1 121.5(2) . . ?
C24 O3 Dy1 131.7(2) . . ?
B1 O3 Dy1 104.03(16) . . ?
C39 O6 B2 118.6(2) . . ?
C39 O6 Dy1 137.28(19) . . ?
B2 O6 Dy1 103.65(16) . . ?
C25 O4 B1 121.7(3) . . ?
C25 O4 Dy1 135.36(19) . . ?
B1 O4 Dy1 102.30(17) . . ?
C17 N7 C18 129.5(2) . . ?
C15 N5 N6 118.8(2) . . ?
C15 N5 Dy1 124.16(17) . . ?
N6 N5 Dy1 114.75(17) . . ?
N5 N6 C17 116.0(2) . . ?
N3 N2 C7 114.9(2) . . ?
C14 N4 C10 118.7(2) . . ?
C14 N4 Dy1 120.82(17) . . ?
C10 N4 Dy1 120.37(18) . . ?
C8 N3 N2 119.9(2) . . ?
C8 N3 Dy1 123.40(18) . . ?
N2 N3 Dy1 115.37(17) . . ?
C7 N1 C6 124.8(2) . . ?
N5 C15 C14 114.0(2) . . ?
N5 C15 C16 122.8(3) . . ?
C14 C15 C16 123.1(3) . . ?
C23 C18 C19 120.5(3) . . ?
C23 C18 N7 123.7(3) . . ?
C19 C18 N7 115.7(3) . . ?
O2 C17 N7 126.2(3) . . ?
O2 C17 N6 121.1(2) . . ?
N7 C17 N6 112.7(2) . . ?
N4 C14 C13 122.3(3) . . ?
N4 C14 C15 115.5(3) . . ?
C13 C14 C15 122.2(3) . . ?
C33 C32 C37 115.8(3) . . ?
C33 C32 B1 123.8(3) . . ?
C37 C32 B1 120.5(3) . . ?
C41 C40 C45 115.7(3) . . ?
C41 C40 B2 123.1(3) . . ?
C45 C40 B2 121.2(3) . . ?
C20 C19 C18 119.9(3) . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 N1 122.3(3) . . ?
C5 C6 N1 117.5(3) . . ?
C32 C33 C34 122.7(3) . . ?
C51 C46 C47 115.2(3) . . ?
C51 C46 B2 121.6(3) . . ?
C47 C46 B2 122.8(3) . . ?
C6 C1 C2 119.2(3) . . ?
O1 C7 N1 123.8(3) . . ?
O1 C7 N2 120.9(3) . . ?
N1 C7 N2 115.3(2) . . ?
C18 C23 C22 118.8(3) . . ?
C44 C45 C40 123.4(4) . . ?
N4 C10 C11 121.6(3) . . ?
N4 C10 C8 116.0(3) . . ?
C11 C10 C8 122.3(2) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C13 C14 118.6(3) . . ?
O5 B2 O6 95.7(2) . . ?
O5 B2 C46 110.6(2) . . ?
O6 B2 C46 111.6(3) . . ?
O5 B2 C40 113.6(3) . . ?
O6 B2 C40 110.4(2) . . ?
C46 B2 C40 113.7(3) . . ?
C31 C26 C27 115.3(3) . . ?
C31 C26 B1 122.1(3) . . ?
C27 C26 B1 122.6(3) . . ?
N3 C8 C10 114.7(2) . . ?
N3 C8 C9 124.9(3) . . ?
C10 C8 C9 120.4(3) . . ?
C3 C2 C1 121.1(4) . . ?
C40 C41 C42 121.5(4) . . ?
C28 C27 C26 122.0(3) . . ?
C35 C34 C33 119.7(3) . . ?
C19 C20 C21 120.1(3) . . ?
C26 C31 C30 122.6(3) . . ?
C48 C47 C46 123.0(4) . . ?
O3 B1 O4 95.5(2) . . ?
O3 B1 C32 112.4(2) . . ?
O4 B1 C32 112.9(2) . . ?
O3 B1 C26 109.9(2) . . ?
O4 B1 C26 110.8(2) . . ?
C32 B1 C26 113.9(3) . . ?
O3 B1 Dy1 47.57(12) . . ?
O4 B1 Dy1 48.85(13) . . ?
C32 B1 Dy1 132.75(19) . . ?
C26 B1 Dy1 113.33(19) . . ?
C13 C12 C11 119.8(3) . . ?
C36 C37 C32 122.0(3) . . ?
C49 C50 C51 120.1(4) . . ?
C29 C28 C27 120.7(3) . . ?
C21 C22 C23 121.2(3) . . ?
C46 C51 C50 122.1(3) . . ?
C29 C30 C31 120.5(4) . . ?
C48 C49 C50 120.0(3) . . ?
C30 C29 C28 118.8(3) . . ?
C43 C44 C45 119.4(4) . . ?
C36 C35 C34 119.1(3) . . ?
C22 C21 C20 119.4(3) . . ?
C49 C48 C47 119.5(4) . . ?
C4 C5 C6 119.8(3) . . ?
C2 C3 C4 119.4(4) . . ?
C44 C43 C42 120.3(4) . . ?
C43 C42 C41 119.5(4) . . ?
C35 C36 C37 120.7(3) . . ?
C3 C4 C5 120.3(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 O3 2.3343(19) . ?
Dy1 O6 2.3489(19) . ?
Dy1 O5 2.351(2) . ?
Dy1 O4 2.365(2) . ?
Dy1 O1 2.4086(18) . ?
Dy1 O2 2.4646(17) . ?
Dy1 N5 2.509(2) . ?
Dy1 N3 2.541(2) . ?
Dy1 N4 2.554(2) . ?
Dy1 B1 3.068(3) . ?
O2 C17 1.239(3) . ?
O5 C38 1.418(4) . ?
O5 B2 1.507(4) . ?
O1 C7 1.230(3) . ?
O3 C24 1.409(4) . ?
O3 B1 1.504(4) . ?
O6 C39 1.420(3) . ?
O6 B2 1.509(4) . ?
O4 C25 1.415(4) . ?
O4 B1 1.515(4) . ?
N7 C17 1.340(3) . ?
N7 C18 1.413(4) . ?
N5 C15 1.287(4) . ?
N5 N6 1.359(3) . ?
N6 C17 1.369(4) . ?
N2 N3 1.367(3) . ?
N2 C7 1.368(4) . ?
N4 C14 1.348(3) . ?
N4 C10 1.354(3) . ?
N3 C8 1.282(4) . ?
O7 C52 1.393(4) . ?
N1 C7 1.351(4) . ?
N1 C6 1.423(4) . ?
C15 C14 1.476(4) . ?
C15 C16 1.494(4) . ?
C18 C23 1.377(4) . ?
C18 C19 1.388(4) . ?
C14 C13 1.382(4) . ?
C32 C33 1.384(4) . ?
C32 C37 1.394(4) . ?
C32 B1 1.622(4) . ?
C40 C41 1.381(5) . ?
C40 C45 1.402(4) . ?
C40 B2 1.624(5) . ?
C19 C20 1.380(4) . ?
C6 C1 1.367(5) . ?
C6 C5 1.390(4) . ?
C33 C34 1.392(4) . ?
C46 C51 1.384(5) . ?
C46 C47 1.390(4) . ?
C46 B2 1.624(4) . ?
C1 C2 1.386(5) . ?
C23 C22 1.389(4) . ?
C45 C44 1.373(5) . ?
C10 C11 1.389(4) . ?
C10 C8 1.479(4) . ?
C11 C12 1.380(4) . ?
C13 C12 1.380(4) . ?
C26 C31 1.390(4) . ?
C26 C27 1.402(4) . ?
C26 B1 1.631(4) . ?
C8 C9 1.497(4) . ?
C2 C3 1.372(5) . ?
C41 C42 1.410(5) . ?
C27 C28 1.388(4) . ?
C34 C35 1.373(5) . ?
C20 C21 1.382(5) . ?
C31 C30 1.392(5) . ?
C47 C48 1.383(5) . ?
C37 C36 1.381(5) . ?
C50 C49 1.362(6) . ?
C50 C51 1.389(5) . ?
C28 C29 1.374(5) . ?
C22 C21 1.377(4) . ?
C30 C29 1.365(5) . ?
C49 C48 1.355(6) . ?
C44 C43 1.357(6) . ?
C35 C36 1.369(5) . ?
C5 C4 1.377(5) . ?
C3 C4 1.377(5) . ?
C43 C42 1.378(6) . ?
