#------------------------------------------------------------------------------
#$Date: 2021-12-14 01:56:08 +0200 (Tue, 14 Dec 2021) $
#$Revision: 271371 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709071.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_7709071
loop_
_publ_author_name
'Dong, Hui-Ming'
'Liu, Zhong-Yi'
'Tang, Hui-Min'
'Yang, En-Cui'
'Zhang, Yi-Quan'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Slow relaxations of Dy(III) single-ion magnets dominated by simultaneous
 binding of chelating ligands in low-symmetry ligand-fields
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03637H
_journal_year                    2022
_chemical_formula_sum            'C46 H39 Cl Dy N7 O7'
_chemical_formula_weight         999.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-09-23 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.693(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5337(19)
_cell_length_b                   18.459(3)
_cell_length_c                   18.405(2)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.51
_cell_volume                     4272.3(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24592
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_min         1.623
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.729
_exptl_transmission_factor_min   0.683
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8817
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0240
_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)+(0.0283P)²+1.3890P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7343
_reflns_number_total             8817
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03637h2.cif
_cod_data_source_block           160520a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709071
_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   0.683
_shelx_estimated_absorpt_t_max   0.729
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.24622(2) 0.37468(2) 0.49032(2) 0.03072(5) Uani 1 1 d . . . . .
Cl1 Cl 0.76938(9) 0.29728(6) 0.32884(7) 0.0909(3) Uani 1 1 d . . . . .
O1 O 0.09514(12) 0.42304(10) 0.40947(10) 0.0403(4) Uani 1 1 d . . . . .
O2 O 0.39834(12) 0.41903(10) 0.57636(10) 0.0411(4) Uani 1 1 d . . . . .
O3 O 0.10755(15) 0.50730(13) 0.53336(13) 0.0725(7) Uani 1 1 d . . . . .
H3 H 0.0786 0.4929 0.4883 0.109 Uiso 1 1 d R U . . .
O4 O 0.38698(15) 0.51281(13) 0.46120(13) 0.0736(7) Uani 1 1 d . . . . .
H4 H 0.4129 0.4979 0.5063 0.110 Uiso 1 1 d R U . . .
O5 O 0.6845(3) 0.12959(17) 0.4961(2) 0.1072(10) Uani 1 1 d . . . . .
H5 H 0.7132 0.1461 0.4675 0.161 Uiso 1 1 d R U . . .
O6 O 0.8900(2) 0.15999(16) 0.39619(16) 0.0979(8) Uani 1 1 d . . . . .
H6 H 0.8711 0.2016 0.3823 0.147 Uiso 1 1 d R U . . .
O7 O 0.7132(4) 0.2006(3) 0.1833(3) 0.197(2) Uani 1 1 d . U . . .
H7 H 0.7726 0.1889 0.2137 0.295 Uiso 1 1 d R U . . .
N1 N 0.28668(16) 0.48209(12) 0.42423(12) 0.0442(5) Uani 1 1 d . . . . .
N2 N 0.20752(16) 0.47521(12) 0.56679(12) 0.0440(5) Uani 1 1 d . . . . .
N3 N 0.17374(16) 0.28049(11) 0.38275(12) 0.0408(5) Uani 1 1 d . . . . .
N4 N 0.38062(16) 0.32210(13) 0.43648(12) 0.0443(5) Uani 1 1 d . . . . .
N5 N 0.11209(16) 0.31084(12) 0.53653(12) 0.0416(5) Uani 1 1 d . . . . .
N6 N 0.31912(17) 0.27056(12) 0.58606(13) 0.0446(5) Uani 1 1 d . . . . .
N7 N 0.8239(2) 0.13018(17) 0.43042(18) 0.0750(8) Uani 1 1 d . . . . .
C1 C 0.43378(19) 0.44271(14) 0.64823(14) 0.0398(6) Uani 1 1 d . . . . .
C2 C 0.5381(2) 0.42567(17) 0.69933(16) 0.0527(7) Uani 1 1 d . . . . .
H2 H 0.5813 0.3974 0.6814 0.063 Uiso 1 1 calc R U . . .
C3 C 0.5770(2) 0.4504(2) 0.77584(18) 0.0651(9) Uani 1 1 d . . . . .
H3A H 0.6460 0.4386 0.8084 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5155(3) 0.49199(19) 0.80419(18) 0.0652(9) Uani 1 1 d . . . . .
H4A H 0.5421 0.5073 0.8560 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4145(3) 0.51099(17) 0.75587(16) 0.0571(8) Uani 1 1 d . . . . .
H5A H 0.3735 0.5405 0.7746 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3724(2) 0.48587(14) 0.67778(15) 0.0420(6) Uani 1 1 d . . . . .
C7 C 0.2644(2) 0.50772(15) 0.63089(16) 0.0469(6) Uani 1 1 d . . . . .
H7A H 0.2349 0.5467 0.6477 0.056 Uiso 1 1 calc R U . . .
C8 C 0.06009(19) 0.45168(14) 0.33869(14) 0.0389(6) Uani 1 1 d . . . . .
C9 C -0.0443(2) 0.43752(17) 0.28685(17) 0.0531(7) Uani 1 1 d . . . . .
H9 H -0.0880 0.4073 0.3022 0.064 Uiso 1 1 calc R U . . .
C10 C -0.0824(2) 0.4684(2) 0.21300(18) 0.0649(9) Uani 1 1 d . . . . .
H10 H -0.1515 0.4585 0.1793 0.078 Uiso 1 1 calc R U . . .
C11 C -0.0196(3) 0.51355(19) 0.18867(18) 0.0650(9) Uani 1 1 d . . . . .
H11 H -0.0461 0.5336 0.1388 0.078 Uiso 1 1 calc R U . . .
C12 C 0.0821(2) 0.52869(16) 0.23821(16) 0.0553(7) Uani 1 1 d . . . . .
H12 H 0.1240 0.5599 0.2222 0.066 Uiso 1 1 calc R U . . .
C13 C 0.1236(2) 0.49734(14) 0.31328(14) 0.0411(6) Uani 1 1 d . . . . .
C14 C 0.2318(2) 0.51631(15) 0.36241(16) 0.0483(7) Uani 1 1 d . . . . .
H14 H 0.2629 0.5558 0.3479 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0712(2) 0.26254(16) 0.35291(16) 0.0509(7) Uani 1 1 d . . . . .
H15 H 0.0251 0.2859 0.3722 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0289(3) 0.21067(18) 0.29438(18) 0.0623(8) Uani 1 1 d . . . . .
H16 H -0.0436 0.2007 0.2747 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0948(3) 0.17537(17) 0.26686(17) 0.0616(8) Uani 1 1 d . . . . .
H17 H 0.0683 0.1394 0.2292 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2028(3) 0.19258(14) 0.29472(15) 0.0513(7) Uani 1 1 d . . . . .
C19 C 0.2395(2) 0.24651(13) 0.35352(14) 0.0403(6) Uani 1 1 d . . . . .
C20 C 0.3486(2) 0.26829(14) 0.38163(15) 0.0431(6) Uani 1 1 d . . . . .
C21 C 0.4807(2) 0.34401(19) 0.45974(19) 0.0606(8) Uani 1 1 d . . . . .
H21 H 0.5035 0.3801 0.4976 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5541(2) 0.3153(2) 0.4299(2) 0.0728(10) Uani 1 1 d . . . . .
H22 H 0.6230 0.3334 0.4461 0.087 Uiso 1 1 calc R U . . .
C23 C 0.5228(3) 0.2605(2) 0.3770(2) 0.0728(10) Uani 1 1 d . . . . .
H23 H 0.5711 0.2401 0.3578 0.087 Uiso 1 1 calc R U . . .
C24 C 0.4188(2) 0.23485(17) 0.35140(17) 0.0567(8) Uani 1 1 d . . . . .
C25 C 0.3792(3) 0.17829(18) 0.29400(19) 0.0677(9) Uani 1 1 d . . . . .
H25 H 0.4257 0.1549 0.2751 0.081 Uiso 1 1 calc R U . . .
C26 C 0.2772(3) 0.15889(17) 0.26747(18) 0.0644(9) Uani 1 1 d . . . . .
H26 H 0.2539 0.1224 0.2302 0.077 Uiso 1 1 calc R U . . .
C27 C 0.0105(2) 0.33044(18) 0.51338(17) 0.0535(7) Uani 1 1 d . . . . .
H27 H -0.0125 0.3697 0.4797 0.064 Uiso 1 1 calc R U . . .
C28 C -0.0633(2) 0.2947(2) 0.5374(2) 0.0708(10) Uani 1 1 d . . . . .
H28 H -0.1337 0.3101 0.5200 0.085 Uiso 1 1 calc R U . . .
C29 C -0.0302(3) 0.2370(2) 0.5867(2) 0.0713(10) Uani 1 1 d . . . . .
H29 H -0.0786 0.2127 0.6031 0.086 Uiso 1 1 calc R U . . .
C30 C 0.0750(3) 0.21408(17) 0.61276(17) 0.0566(8) Uani 1 1 d . . . . .
C31 C 0.1160(3) 0.15562(18) 0.6668(2) 0.0697(10) Uani 1 1 d . . . . .
H31 H 0.0697 0.1294 0.6836 0.084 Uiso 1 1 calc R U . . .
C32 C 0.2183(3) 0.13796(17) 0.6935(2) 0.0709(10) Uani 1 1 d . . . . .
H32 H 0.2427 0.1004 0.7294 0.085 Uiso 1 1 calc R U . . .
C33 C 0.2914(3) 0.17582(15) 0.66775(17) 0.0571(8) Uani 1 1 d . . . . .
C34 C 0.4001(3) 0.16081(18) 0.6960(2) 0.0706(9) Uani 1 1 d . . . . .
H34 H 0.4274 0.1241 0.7325 0.085 Uiso 1 1 calc R U . . .
C35 C 0.4657(3) 0.19944(19) 0.6707(2) 0.0717(10) Uani 1 1 d . . . . .
H35 H 0.5384 0.1901 0.6898 0.086 Uiso 1 1 calc R U . . .
C36 C 0.4221(2) 0.25378(17) 0.61495(18) 0.0582(8) Uani 1 1 d . . . . .
H36 H 0.4676 0.2796 0.5971 0.070 Uiso 1 1 calc R U . . .
C37 C 0.2543(2) 0.23272(14) 0.61305(15) 0.0436(6) Uani 1 1 d . . . . .
C38 C 0.1445(2) 0.25302(14) 0.58609(15) 0.0436(6) Uani 1 1 d . . . . .
C39 C 0.7026(3) 0.0579(2) 0.5049(2) 0.0797(11) Uani 1 1 d . . . . .
C40 C 0.6437(3) 0.0176(3) 0.5383(2) 0.1029(16) Uani 1 1 d . . . . .
H40 H 0.5942 0.0403 0.5548 0.123 Uiso 1 1 calc R U . . .
C41 C 0.6591(5) -0.0555(4) 0.5468(3) 0.128(2) Uani 1 1 d . . . . .
H41 H 0.6197 -0.0824 0.5693 0.154 Uiso 1 1 calc R U . . .
C42 C 0.7297(6) -0.0895(3) 0.5234(3) 0.128(2) Uani 1 1 d . . . . .
H42 H 0.7371 -0.1395 0.5285 0.153 Uiso 1 1 calc R U . . .
C43 C 0.7916(4) -0.0509(2) 0.4917(2) 0.0938(13) Uani 1 1 d . . . . .
H43 H 0.8421 -0.0747 0.4771 0.113 Uiso 1 1 calc R U . . .
C44 C 0.7781(3) 0.0235(2) 0.48164(17) 0.0670(9) Uani 1 1 d . . . . .
C45 C 0.8417(3) 0.0633(2) 0.44657(19) 0.0723(10) Uani 1 1 d . . . . .
H45 H 0.8957 0.0398 0.4359 0.087 Uiso 1 1 calc R U . . .
C46 C 0.7241(5) 0.2468(4) 0.1337(4) 0.172(3) Uani 1 1 d . U . . .
H46A H 0.6572 0.2702 0.1065 0.258 Uiso 1 1 calc R U . . .
H46B H 0.7468 0.2220 0.0968 0.258 Uiso 1 1 calc R U . . .
H46C H 0.7762 0.2824 0.1611 0.258 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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 O2 134.82(7) . . ?
O1 Dy1 N1 70.57(6) . . ?
O2 Dy1 N1 75.14(6) . . ?
O1 Dy1 N2 75.31(6) . . ?
O2 Dy1 N2 70.07(6) . . ?
N1 Dy1 N2 79.26(9) . . ?
O1 Dy1 N3 76.04(7) . . ?
O2 Dy1 N3 142.21(6) . . ?
N1 Dy1 N3 104.79(7) . . ?
N2 Dy1 N3 147.70(7) . . ?
O1 Dy1 N6 142.31(7) . . ?
O2 Dy1 N6 76.50(7) . . ?
N1 Dy1 N6 147.11(7) . . ?
N2 Dy1 N6 106.19(7) . . ?
N3 Dy1 N6 87.83(7) . . ?
O1 Dy1 N5 79.48(7) . . ?
O2 Dy1 N5 120.89(6) . . ?
N1 Dy1 N5 147.13(7) . . ?
N2 Dy1 N5 80.36(7) . . ?
N3 Dy1 N5 80.04(7) . . ?
N6 Dy1 N5 64.12(7) . . ?
O1 Dy1 N4 120.13(7) . . ?
O2 Dy1 N4 79.24(7) . . ?
N1 Dy1 N4 78.29(7) . . ?
N2 Dy1 N4 145.66(7) . . ?
N3 Dy1 N4 64.19(7) . . ?
N6 Dy1 N4 80.38(7) . . ?
N5 Dy1 N4 130.26(8) . . ?
C8 O1 Dy1 136.64(15) . . ?
C1 O2 Dy1 137.53(15) . . ?
N2 O3 H3 109.4 . . ?
N1 O4 H4 109.4 . . ?
C39 O5 H5 109.5 . . ?
N7 O6 H6 109.6 . . ?
C46 O7 H7 108.4 . . ?
C14 N1 O4 112.1(2) . . ?
C14 N1 Dy1 132.12(18) . . ?
O4 N1 Dy1 115.81(14) . . ?
C7 N2 O3 111.0(2) . . ?
C7 N2 Dy1 132.87(18) . . ?
O3 N2 Dy1 115.98(14) . . ?
C15 N3 C19 117.3(2) . . ?
C15 N3 Dy1 122.30(17) . . ?
C19 N3 Dy1 120.35(16) . . ?
C21 N4 C20 117.9(2) . . ?
C21 N4 Dy1 123.16(19) . . ?
C20 N4 Dy1 118.96(16) . . ?
C27 N5 C38 117.7(2) . . ?
C27 N5 Dy1 122.99(19) . . ?
C38 N5 Dy1 119.29(16) . . ?
C36 N6 C37 117.3(2) . . ?
C36 N6 Dy1 122.17(19) . . ?
C37 N6 Dy1 120.42(17) . . ?
C45 N7 O6 113.1(3) . . ?
O2 C1 C6 122.4(2) . . ?
O2 C1 C2 120.2(3) . . ?
C6 C1 C2 117.3(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 C7 122.6(2) . . ?
C5 C6 C7 116.8(3) . . ?
N2 C7 C6 122.8(3) . . ?
N2 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
O1 C8 C13 121.9(2) . . ?
O1 C8 C9 119.9(2) . . ?
C13 C8 C9 118.1(2) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.1(2) . . ?
C8 C13 C14 122.6(2) . . ?
C12 C13 C14 117.2(3) . . ?
N1 C14 C13 123.9(3) . . ?
N1 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
N3 C15 C16 123.8(3) . . ?
N3 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 117.7(3) . . ?
C17 C18 C26 123.5(3) . . ?
C19 C18 C26 118.8(3) . . ?
N3 C19 C18 122.1(3) . . ?
N3 C19 C20 118.0(2) . . ?
C18 C19 C20 119.8(2) . . ?
N4 C20 C24 122.3(3) . . ?
N4 C20 C19 118.3(2) . . ?
C24 C20 C19 119.4(3) . . ?
N4 C21 C22 123.0(3) . . ?
N4 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C20 117.5(3) . . ?
C23 C24 C25 123.4(3) . . ?
C20 C24 C25 119.0(3) . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C18 121.7(3) . . ?
C25 C26 H26 119.1 . . ?
C18 C26 H26 119.1 . . ?
N5 C27 C28 123.0(3) . . ?
N5 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C29 C28 C27 118.8(3) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C38 117.1(3) . . ?
C29 C30 C31 123.5(3) . . ?
C38 C30 C31 119.3(3) . . ?
C32 C31 C30 121.7(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C37 117.5(3) . . ?
C34 C33 C32 122.9(3) . . ?
C37 C33 C32 119.6(3) . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
N6 C36 C35 123.7(3) . . ?
N6 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
N6 C37 C33 122.6(3) . . ?
N6 C37 C38 118.0(2) . . ?
C33 C37 C38 119.4(3) . . ?
N5 C38 C30 122.7(3) . . ?
N5 C38 C37 118.2(2) . . ?
C30 C38 C37 119.2(3) . . ?
O5 C39 C40 118.0(5) . . ?
O5 C39 C44 122.2(4) . . ?
C40 C39 C44 119.8(5) . . ?
C41 C40 C39 119.4(5) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 121.5(6) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 120.7(6) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 119.6(6) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C39 119.0(4) . . ?
C43 C44 C45 119.2(4) . . ?
C39 C44 C45 121.8(4) . . ?
N7 C45 C44 120.1(4) . . ?
N7 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
O7 C46 H46A 109.5 . . ?
O7 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O7 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 2.2232(16) . ?
Dy1 O2 2.2375(16) . ?
Dy1 N1 2.491(2) . ?
Dy1 N2 2.499(2) . ?
Dy1 N3 2.544(2) . ?
Dy1 N6 2.547(2) . ?
Dy1 N5 2.559(2) . ?
Dy1 N4 2.562(2) . ?
O1 C8 1.321(3) . ?
O2 C1 1.304(3) . ?
O3 N2 1.395(3) . ?
O3 H3 0.8200 . ?
O4 N1 1.394(3) . ?
O4 H4 0.8200 . ?
O5 C39 1.344(4) . ?
O5 H5 0.8200 . ?
O6 N7 1.385(4) . ?
O6 H6 0.8200 . ?
O7 C46 1.296(7) . ?
O7 H7 0.8200 . ?
N1 C14 1.273(3) . ?
N2 C7 1.294(3) . ?
N3 C15 1.332(3) . ?
N3 C19 1.353(3) . ?
N4 C21 1.325(3) . ?
N4 C20 1.368(3) . ?
N5 C27 1.330(3) . ?
N5 C38 1.367(3) . ?
N6 C36 1.331(3) . ?
N6 C37 1.351(3) . ?
N7 C45 1.272(4) . ?
C1 C6 1.398(4) . ?
C1 C2 1.412(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.414(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.453(4) . ?
C7 H7A 0.9300 . ?
C8 C13 1.402(4) . ?
C8 C9 1.407(3) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.451(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.345(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.418(4) . ?
C18 C26 1.423(4) . ?
C19 C20 1.430(4) . ?
C20 C24 1.409(4) . ?
C21 C22 1.405(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.440(5) . ?
C25 C26 1.333(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.397(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9300 . ?
C30 C38 1.409(4) . ?
C30 C31 1.433(5) . ?
C31 C32 1.328(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.428(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(5) . ?
C33 C37 1.413(4) . ?
C34 C35 1.351(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.400(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.432(4) . ?
C39 C40 1.390(5) . ?
C39 C44 1.397(6) . ?
C40 C41 1.367(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.340(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.382(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.452(5) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
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 O2 C1 C6 -40.1(4) . . . . ?
Dy1 O2 C1 C2 140.5(2) . . . . ?
O2 C1 C2 C3 180.0(3) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C3 C4 C5 C6 2.1(5) . . . . ?
O2 C1 C6 C5 -179.3(2) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
O2 C1 C6 C7 0.0(4) . . . . ?
C2 C1 C6 C7 179.4(2) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C4 C5 C6 C7 179.2(3) . . . . ?
O3 N2 C7 C6 -179.6(2) . . . . ?
Dy1 N2 C7 C6 -4.1(4) . . . . ?
C1 C6 C7 N2 18.3(4) . . . . ?
C5 C6 C7 N2 -162.4(3) . . . . ?
Dy1 O1 C8 C13 -40.2(4) . . . . ?
Dy1 O1 C8 C9 140.8(2) . . . . ?
O1 C8 C9 C10 178.8(3) . . . . ?
C13 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
O1 C8 C13 C12 -177.9(2) . . . . ?
C9 C8 C13 C12 1.1(4) . . . . ?
O1 C8 C13 C14 0.1(4) . . . . ?
C9 C8 C13 C14 179.1(3) . . . . ?
C11 C12 C13 C8 -1.6(4) . . . . ?
C11 C12 C13 C14 -179.7(3) . . . . ?
O4 N1 C14 C13 -178.6(3) . . . . ?
Dy1 N1 C14 C13 0.0(4) . . . . ?
C8 C13 C14 N1 16.4(4) . . . . ?
C12 C13 C14 N1 -165.5(3) . . . . ?
C19 N3 C15 C16 0.7(4) . . . . ?
Dy1 N3 C15 C16 -179.4(2) . . . . ?
N3 C15 C16 C17 1.2(5) . . . . ?
C15 C16 C17 C18 -2.3(5) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
C16 C17 C18 C26 -178.6(3) . . . . ?
C15 N3 C19 C18 -1.4(4) . . . . ?
Dy1 N3 C19 C18 178.63(18) . . . . ?
C15 N3 C19 C20 176.3(2) . . . . ?
Dy1 N3 C19 C20 -3.6(3) . . . . ?
C17 C18 C19 N3 0.4(4) . . . . ?
C26 C18 C19 N3 -179.5(2) . . . . ?
C17 C18 C19 C20 -177.3(2) . . . . ?
C26 C18 C19 C20 2.8(4) . . . . ?
C21 N4 C20 C24 1.7(4) . . . . ?
Dy1 N4 C20 C24 -177.62(19) . . . . ?
C21 N4 C20 C19 -177.2(3) . . . . ?
Dy1 N4 C20 C19 3.4(3) . . . . ?
N3 C19 C20 N4 0.1(3) . . . . ?
C18 C19 C20 N4 177.9(2) . . . . ?
N3 C19 C20 C24 -178.9(2) . . . . ?
C18 C19 C20 C24 -1.1(4) . . . . ?
C20 N4 C21 C22 0.9(5) . . . . ?
Dy1 N4 C21 C22 -179.7(2) . . . . ?
N4 C21 C22 C23 -2.7(5) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C22 C23 C24 C20 0.7(5) . . . . ?
C22 C23 C24 C25 178.3(3) . . . . ?
N4 C20 C24 C23 -2.6(4) . . . . ?
C19 C20 C24 C23 176.4(3) . . . . ?
N4 C20 C24 C25 179.7(3) . . . . ?
C19 C20 C24 C25 -1.3(4) . . . . ?
C23 C24 C25 C26 -175.4(3) . . . . ?
C20 C24 C25 C26 2.1(5) . . . . ?
C24 C25 C26 C18 -0.4(5) . . . . ?
C17 C18 C26 C25 178.1(3) . . . . ?
C19 C18 C26 C25 -2.1(4) . . . . ?
C38 N5 C27 C28 0.0(4) . . . . ?
Dy1 N5 C27 C28 178.7(2) . . . . ?
N5 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C29 C30 C38 0.1(5) . . . . ?
C28 C29 C30 C31 177.6(3) . . . . ?
C29 C30 C31 C32 -176.3(3) . . . . ?
C38 C30 C31 C32 1.2(5) . . . . ?
C30 C31 C32 C33 -1.4(5) . . . . ?
C31 C32 C33 C34 177.8(3) . . . . ?
C31 C32 C33 C37 -0.1(5) . . . . ?
C37 C33 C34 C35 -0.7(5) . . . . ?
C32 C33 C34 C35 -178.7(3) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C37 N6 C36 C35 0.4(5) . . . . ?
Dy1 N6 C36 C35 176.6(3) . . . . ?
C34 C35 C36 N6 1.0(5) . . . . ?
C36 N6 C37 C33 -2.0(4) . . . . ?
Dy1 N6 C37 C33 -178.29(19) . . . . ?
C36 N6 C37 C38 176.3(3) . . . . ?
Dy1 N6 C37 C38 0.1(3) . . . . ?
C34 C33 C37 N6 2.2(4) . . . . ?
C32 C33 C37 N6 -179.8(3) . . . . ?
C34 C33 C37 C38 -176.1(3) . . . . ?
C32 C33 C37 C38 1.9(4) . . . . ?
C27 N5 C38 C30 0.2(4) . . . . ?
Dy1 N5 C38 C30 -178.58(19) . . . . ?
C27 N5 C38 C37 -178.3(2) . . . . ?
Dy1 N5 C38 C37 2.9(3) . . . . ?
C29 C30 C38 N5 -0.3(4) . . . . ?
C31 C30 C38 N5 -177.9(3) . . . . ?
C29 C30 C38 C37 178.3(3) . . . . ?
C31 C30 C38 C37 0.6(4) . . . . ?
N6 C37 C38 N5 -2.0(4) . . . . ?
C33 C37 C38 N5 176.4(2) . . . . ?
N6 C37 C38 C30 179.5(2) . . . . ?
C33 C37 C38 C30 -2.1(4) . . . . ?
O5 C39 C40 C41 178.9(4) . . . . ?
C44 C39 C40 C41 -1.1(6) . . . . ?
C39 C40 C41 C42 -0.2(7) . . . . ?
C40 C41 C42 C43 1.8(8) . . . . ?
C41 C42 C43 C44 -2.1(7) . . . . ?
C42 C43 C44 C39 0.8(5) . . . . ?
C42 C43 C44 C45 -178.5(3) . . . . ?
O5 C39 C44 C43 -179.3(3) . . . . ?
C40 C39 C44 C43 0.8(5) . . . . ?
O5 C39 C44 C45 0.0(5) . . . . ?
C40 C39 C44 C45 -179.9(3) . . . . ?
O6 N7 C45 C44 -179.0(3) . . . . ?
C43 C44 C45 N7 173.6(3) . . . . ?
C39 C44 C45 N7 -5.6(5) . . . . ?
