#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:51:01 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703719.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_7703719
loop_
_publ_author_name
'Long, Jérôme'
'Selikhov, Alexander N.'
'Mamontova, Ekaterina'
'Lyssenko, Konstantin A.'
'Guari, Yannick'
'Larionova, Joulia'
'Trifonov, Alexander A.'
_publ_section_title
;
 Single-molecule magnet behavior in luminescent carbazolyl Dy(iii)
 octahedral complexes with a quasi linear N⁻-Dy-N⁻
 angle.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4039
_journal_page_last               4043
_journal_paper_doi               10.1039/d0dt00072h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C40 H48 Dy N2 O4, C24 H20 B, 2 (C4 H8 O)'
_chemical_formula_sum            'C72 H84 B Dy N2 O6'
_chemical_formula_weight         1246.72
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   43.568(6)
_cell_length_b                   43.568(6)
_cell_length_c                   25.538(4)
_cell_measurement_reflns_used    4599
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.2
_cell_volume                     41981(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            116530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.935
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_description       plate
_exptl_crystal_F_000             11682
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   0.940
_exptl_transmission_factor_min   0.733
_refine_diff_density_max         2.358
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         16419
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0495
_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)+(0.0240P)²+12.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8422
_reflns_number_total             16419
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d0dt00072h2.cif
_cod_data_source_block           ss_sq
_cod_depositor_comments
'Adding full bibliography for 7703718--7703719.cif.'
_cod_original_cell_volume        41980(13)
_cod_database_code               7703719
_shelx_shelxl_version_number     2016/6
_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   0.773
_shelx_estimated_absorpt_t_max   0.920
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.90455(2) 0.26999(2) 0.46911(2) 0.05409(9) Uani 1 1 d . . . . .
N1 N 0.86904(11) 0.27188(10) 0.53593(14) 0.0539(11) Uani 1 1 d . . . . .
N2 N 0.94611(11) 0.27187(11) 0.41055(15) 0.0554(11) Uani 1 1 d . . . . .
O1 O 0.94245(9) 0.27124(9) 0.53526(13) 0.0669(10) Uani 1 1 d . . . . .
O2 O 0.87356(10) 0.20825(9) 0.47095(12) 0.0660(10) Uani 1 1 d . . . . .
O3 O 0.93466(8) 0.33195(8) 0.46341(11) 0.0531(9) Uani 1 1 d . . . . .
O4 O 0.86643(8) 0.26845(8) 0.40453(11) 0.0505(9) Uani 1 1 d . . . . .
C1 C 0.86145(14) 0.25279(14) 0.58431(19) 0.0567(15) Uani 1 1 d . . . . .
C2 C 0.84130(15) 0.26209(15) 0.6174(2) 0.0669(17) Uani 1 1 d . . . . .
C3 C 0.83543(15) 0.28727(15) 0.5896(2) 0.0622(15) Uani 1 1 d . . . . .
C4 C 0.85250(14) 0.29173(14) 0.5404(2) 0.0575(14) Uani 1 1 d . . . . .
C5 C 0.87051(14) 0.22821(14) 0.6004(2) 0.0651(16) Uani 1 1 d . . . . .
H5A H 0.883563 0.221870 0.578664 0.078 Uiso 1 1 calc R U . . .
C6 C 0.85983(17) 0.21305(14) 0.6497(2) 0.079(2) Uani 1 1 d . . . . .
H6A H 0.866089 0.196627 0.660981 0.095 Uiso 1 1 calc R U . . .
C7 C 0.84006(18) 0.22190(18) 0.6822(2) 0.091(2) Uani 1 1 d . . . . .
H7A H 0.833044 0.211247 0.714912 0.109 Uiso 1 1 calc R U . . .
C8 C 0.83073(16) 0.24627(17) 0.6666(2) 0.0795(19) Uani 1 1 d . . . . .
H8A H 0.817472 0.252187 0.688623 0.095 Uiso 1 1 calc R U . . .
C9 C 0.85108(15) 0.31443(15) 0.5038(2) 0.0680(16) Uani 1 1 d . . . . .
H9A H 0.861935 0.317555 0.471347 0.082 Uiso 1 1 calc R U . . .
C10 C 0.83355(17) 0.33221(17) 0.5159(2) 0.0846(19) Uani 1 1 d . . . . .
H10A H 0.832619 0.347488 0.491334 0.101 Uiso 1 1 calc R U . . .
C11 C 0.81687(18) 0.32784(19) 0.5648(2) 0.095(2) Uani 1 1 d . . . . .
H11A H 0.805049 0.340132 0.572304 0.114 Uiso 1 1 calc R U . . .
C12 C 0.81817(17) 0.30524(18) 0.6014(2) 0.087(2) Uani 1 1 d . . . . .
H12A H 0.807360 0.302297 0.633860 0.105 Uiso 1 1 calc R U . . .
C14 C 0.94182(16) 0.24938(14) 0.36904(19) 0.0555(14) Uani 1 1 d . . . . .
C15 C 0.97455(15) 0.25402(14) 0.35117(19) 0.0546(14) Uani 1 1 d . . . . .
C16 C 1.00118(15) 0.28123(14) 0.38227(19) 0.0556(14) Uani 1 1 d . . . . .
C17 C 0.98311(15) 0.29187(14) 0.4176(2) 0.0557(14) Uani 1 1 d . . . . .
C18 C 0.91063(15) 0.22487(14) 0.34515(19) 0.0614(15) Uani 1 1 d . . . . .
H18A H 0.889051 0.222419 0.355484 0.074 Uiso 1 1 calc R U . . .
C19 C 0.91218(16) 0.20404(14) 0.3055(2) 0.0649(16) Uani 1 1 d . . . . .
H19A H 0.891296 0.186822 0.290032 0.078 Uiso 1 1 calc R U . . .
C20 C 0.94426(17) 0.20839(15) 0.2886(2) 0.0687(16) Uani 1 1 d . . . . .
H20A H 0.944638 0.194392 0.261376 0.082 Uiso 1 1 calc R U . . .
C21 C 0.97537(16) 0.23288(15) 0.3111(2) 0.0661(16) Uani 1 1 d . . . . .
H21A H 0.996797 0.235374 0.299885 0.079 Uiso 1 1 calc R U . . .
C22 C 1.00233(15) 0.31876(14) 0.4535(2) 0.0633(15) Uani 1 1 d . . . . .
H22A H 0.990594 0.326087 0.476328 0.076 Uiso 1 1 calc R U . . .
C23 C 1.03860(16) 0.33449(15) 0.4554(2) 0.0720(17) Uani 1 1 d . . . . .
H23A H 1.051260 0.352400 0.479642 0.086 Uiso 1 1 calc R U . . .
C24 C 1.05670(17) 0.32392(18) 0.4215(2) 0.087(2) Uani 1 1 d . . . . .
H24A H 1.081242 0.334526 0.423285 0.104 Uiso 1 1 calc R U . . .
C25 C 1.03808(16) 0.29789(18) 0.3855(2) 0.0810(19) Uani 1 1 d . . . . .
H25A H 1.050252 0.291101 0.362717 0.097 Uiso 1 1 calc R U . . .
C26 C 0.95419(15) 0.29405(15) 0.5824(2) 0.0779(18) Uani 1 1 d . . . . .
H26A H 0.934316 0.294142 0.599406 0.093 Uiso 1 1 calc R U . A 1
H26B H 0.971808 0.318200 0.573492 0.093 Uiso 1 1 calc R U . A 1
C27 C 0.96991(18) 0.27734(18) 0.6174(2) 0.094(2) Uani 1 1 d . . . B 1
H27A H 0.951622 0.257526 0.636964 0.113 Uiso 1 1 calc R U . B 1
H27B H 0.986948 0.294507 0.641776 0.113 Uiso 1 1 calc R U . B 1
C28 C 0.9877(2) 0.2652(2) 0.5786(3) 0.110(2) Uani 1 1 d . . . B 1
H28A H 0.992429 0.247550 0.593732 0.132 Uiso 1 1 calc R U . B 1
H28B H 1.009686 0.284898 0.565695 0.132 Uiso 1 1 calc R U . B 1
C29 C 0.95982(17) 0.24923(16) 0.5351(2) 0.087(2) Uani 1 1 d . . . . .
H29A H 0.970854 0.250656 0.501539 0.104 Uiso 1 1 calc R U . B 1
H29B H 0.942758 0.224621 0.542515 0.104 Uiso 1 1 calc R U . B 1
C30 C 0.83649(15) 0.18487(14) 0.48357(19) 0.0660(16) Uani 1 1 d . . . . .
H30A H 0.822587 0.176200 0.451749 0.079 Uiso 1 1 calc R U . . .
H30B H 0.827440 0.197427 0.503927 0.079 Uiso 1 1 calc R U . . .
C31 C 0.8342(2) 0.15434(15) 0.5148(2) 0.091(2) Uani 1 1 d . . . . .
H31A H 0.813815 0.132036 0.504401 0.110 Uiso 1 1 calc R U . . .
H31B H 0.832728 0.157822 0.552075 0.110 Uiso 1 1 calc R U . . .
C32 C 0.8689(2) 0.15530(18) 0.5011(3) 0.116(3) Uani 1 1 d . . . . .
H32A H 0.883822 0.160779 0.531897 0.139 Uiso 1 1 calc R U . . .
H32B H 0.864188 0.132600 0.487311 0.139 Uiso 1 1 calc R U . . .
C33 C 0.88669(17) 0.18376(16) 0.4606(2) 0.0847(19) Uani 1 1 d . . . . .
H33A H 0.912261 0.195650 0.464191 0.102 Uiso 1 1 calc R U . . .
H33B H 0.880271 0.173943 0.425571 0.102 Uiso 1 1 calc R U . . .
C34 C 0.94171(14) 0.35675(13) 0.50686(18) 0.0595(15) Uani 1 1 d . . . . .
H34A H 0.958779 0.356584 0.531069 0.071 Uiso 1 1 calc R U . . .
H34B H 0.920063 0.350562 0.525766 0.071 Uiso 1 1 calc R U . . .
C35 C 0.95628(15) 0.39228(13) 0.48134(19) 0.0640(16) Uani 1 1 d . . . . .
H35A H 0.972375 0.411089 0.504580 0.077 Uiso 1 1 calc R U . . .
H35B H 0.937422 0.396679 0.470879 0.077 Uiso 1 1 calc R U . . .
C36 C 0.97567(14) 0.38929(13) 0.4341(2) 0.0617(15) Uani 1 1 d . . . . .
H36A H 0.978946 0.406584 0.407523 0.074 Uiso 1 1 calc R U . . .
H36B H 0.998594 0.392451 0.443833 0.074 Uiso 1 1 calc R U . . .
C37 C 0.95121(13) 0.35226(13) 0.41535(17) 0.0561(14) Uani 1 1 d . . . . .
H37A H 0.933445 0.351636 0.391791 0.067 Uiso 1 1 calc R U . . .
H37B H 0.964296 0.342813 0.397312 0.067 Uiso 1 1 calc R U . . .
C38 C 0.82757(13) 0.24652(14) 0.40855(19) 0.0614(15) Uani 1 1 d . . . . .
H38A H 0.819133 0.252310 0.440108 0.074 Uiso 1 1 calc R U . . .
H38B H 0.820366 0.221553 0.409400 0.074 Uiso 1 1 calc R U . . .
C39 C 0.81280(14) 0.25502(14) 0.36002(19) 0.0663(16) Uani 1 1 d . . . . .
H39A H 0.808632 0.274597 0.366281 0.080 Uiso 1 1 calc R U . . .
H39B H 0.790981 0.234553 0.348271 0.080 Uiso 1 1 calc R U . . .
C40 C 0.84314(15) 0.26515(14) 0.3206(2) 0.0704(17) Uani 1 1 d . . . . .
H40A H 0.842846 0.244280 0.306653 0.085 Uiso 1 1 calc R U . . .
H40B H 0.841809 0.278989 0.291810 0.085 Uiso 1 1 calc R U . . .
C41 C 0.87502(14) 0.28651(14) 0.35318(17) 0.0597(15) Uani 1 1 d . . . . .
H41A H 0.895654 0.287034 0.337877 0.072 Uiso 1 1 calc R U . . .
H41B H 0.879662 0.310633 0.356694 0.072 Uiso 1 1 calc R U . . .
B1 B 0.72744(18) 0.13234(17) 0.4078(2) 0.0624(18) Uani 1 1 d . . . . .
C42 C 0.74008(14) 0.15392(16) 0.4635(2) 0.0672(16) Uani 1 1 d . U . . .
C43 C 0.74211(16) 0.13721(16) 0.5079(2) 0.091(2) Uani 1 1 d . U . . .
H43A H 0.734581 0.113145 0.506167 0.109 Uiso 1 1 calc R U . . .
C44 C 0.75521(19) 0.1551(2) 0.5564(2) 0.109(2) Uani 1 1 d . U . . .
H44A H 0.756321 0.142953 0.585609 0.130 Uiso 1 1 calc R U . . .
C45 C 0.76612(17) 0.1904(2) 0.5595(3) 0.098(2) Uani 1 1 d . U . . .
H45A H 0.774036 0.202207 0.591253 0.118 Uiso 1 1 calc R U . . .
C46 C 0.76549(15) 0.20849(17) 0.5161(2) 0.088(2) Uani 1 1 d . . . . .
H46A H 0.774039 0.232762 0.517646 0.105 Uiso 1 1 calc R U . . .
C47 C 0.75176(14) 0.18981(16) 0.4694(2) 0.0737(17) Uani 1 1 d . . . . .
H47A H 0.750355 0.202130 0.440620 0.088 Uiso 1 1 calc R U . . .
C48 C 0.69259(15) 0.09242(15) 0.4153(2) 0.0670(16) Uani 1 1 d . . . . .
C49 C 0.66552(17) 0.08627(16) 0.4499(2) 0.0807(19) Uani 1 1 d . . . . .
H49A H 0.668475 0.104333 0.472384 0.097 Uiso 1 1 calc R U . . .
C50 C 0.63382(18) 0.05363(19) 0.4519(2) 0.087(2) Uani 1 1 d . . . . .
H50A H 0.616249 0.050218 0.475691 0.104 Uiso 1 1 calc R U . . .
C51 C 0.62874(18) 0.02674(17) 0.4186(2) 0.081(2) Uani 1 1 d . . . . .
H51A H 0.607539 0.005255 0.419232 0.098 Uiso 1 1 calc R U . . .
C52 C 0.65522(18) 0.03181(15) 0.3845(2) 0.0773(19) Uani 1 1 d . . . . .
H52A H 0.652075 0.013652 0.362087 0.093 Uiso 1 1 calc R U . . .
C53 C 0.68656(15) 0.06392(14) 0.38351(19) 0.0637(16) Uani 1 1 d . . . . .
H53A H 0.704367 0.066622 0.360654 0.076 Uiso 1 1 calc R U . . .
C54 C 0.76142(15) 0.13014(15) 0.38668(19) 0.0632(16) Uani 1 1 d . . . . .
C55 C 0.76990(17) 0.10478(16) 0.4040(2) 0.0754(18) Uani 1 1 d . . . . .
H55A H 0.754320 0.087532 0.427150 0.090 Uiso 1 1 calc R U . . .
C56 C 0.7995(2) 0.10356(17) 0.3893(3) 0.089(2) Uani 1 1 d . . . . .
H56A H 0.803691 0.086119 0.402652 0.107 Uiso 1 1 calc R U . . .
C57 C 0.82309(18) 0.12834(19) 0.3545(3) 0.089(2) Uani 1 1 d . . . . .
H57A H 0.842930 0.127416 0.343374 0.106 Uiso 1 1 calc R U . . .
C58 C 0.81686(17) 0.15428(17) 0.3367(2) 0.0758(18) Uani 1 1 d . . . . .
H58A H 0.832692 0.171181 0.313360 0.091 Uiso 1 1 calc R U . . .
C59 C 0.78772(15) 0.15575(14) 0.35263(18) 0.0629(16) Uani 1 1 d . . . . .
H59A H 0.784874 0.174344 0.340722 0.076 Uiso 1 1 calc R U . . .
C60 C 0.71357(15) 0.15175(14) 0.3662(2) 0.0661(16) Uani 1 1 d . . . . .
C61 C 0.71982(14) 0.15414(13) 0.3118(2) 0.0618(15) Uani 1 1 d . . . . .
H61A H 0.733516 0.145194 0.297992 0.074 Uiso 1 1 calc R U . . .
C62 C 0.70637(16) 0.16920(16) 0.2785(2) 0.0771(18) Uani 1 1 d . . . . .
H62A H 0.711405 0.170612 0.242924 0.092 Uiso 1 1 calc R U . . .
C63 C 0.68549(18) 0.18226(16) 0.2972(3) 0.0827(19) Uani 1 1 d . . . . .
H63A H 0.676461 0.192428 0.274421 0.099 Uiso 1 1 calc R U . . .
C64 C 0.67831(16) 0.18022(17) 0.3484(3) 0.0861(19) Uani 1 1 d . . . . .
H64A H 0.664373 0.189206 0.361089 0.103 Uiso 1 1 calc R U . . .
C65 C 0.69148(16) 0.16474(15) 0.3830(2) 0.0766(18) Uani 1 1 d . . . . .
H65A H 0.685450 0.162977 0.418258 0.092 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'
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'
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
N2 Dy1 O4 94.46(12) . . ?
N2 Dy1 N1 172.31(14) . . ?
O4 Dy1 N1 92.47(12) . . ?
N2 Dy1 O2 92.60(14) . . ?
O4 Dy1 O2 89.29(11) . . ?
N1 Dy1 O2 90.82(13) . . ?
N2 Dy1 O1 86.30(13) . . ?
O4 Dy1 O1 179.20(11) . . ?
N1 Dy1 O1 86.79(13) . . ?
O2 Dy1 O1 90.41(12) . . ?
N2 Dy1 O3 86.66(13) . . ?
O4 Dy1 O3 88.25(10) . . ?
N1 Dy1 O3 90.22(12) . . ?
O2 Dy1 O3 177.37(11) . . ?
O1 Dy1 O3 92.06(11) . . ?
C4 N1 C1 104.6(4) . . ?
C4 N1 Dy1 130.3(3) . . ?
C1 N1 Dy1 125.1(4) . . ?
C14 N2 C17 104.0(4) . . ?
C14 N2 Dy1 129.7(4) . . ?
C17 N2 Dy1 124.9(3) . . ?
C26 O1 C29 108.5(4) . . ?
C26 O1 Dy1 127.2(3) . . ?
C29 O1 Dy1 124.2(3) . . ?
C30 O2 C33 103.4(4) . . ?
C30 O2 Dy1 127.9(3) . . ?
C33 O2 Dy1 128.7(3) . . ?
C34 O3 C37 109.1(3) . . ?
C34 O3 Dy1 126.2(3) . . ?
C37 O3 Dy1 124.6(3) . . ?
C41 O4 C38 108.0(3) . . ?
C41 O4 Dy1 129.0(3) . . ?
C38 O4 Dy1 122.9(3) . . ?
C5 C1 C2 120.3(5) . . ?
C5 C1 N1 129.5(5) . . ?
C2 C1 N1 110.2(5) . . ?
C8 C2 C1 119.7(6) . . ?
C8 C2 C3 133.1(6) . . ?
C1 C2 C3 107.2(5) . . ?
C12 C3 C4 121.1(6) . . ?
C12 C3 C2 133.7(6) . . ?
C4 C3 C2 105.1(5) . . ?
C9 C4 N1 128.0(5) . . ?
C9 C4 C3 119.1(6) . . ?
N1 C4 C3 112.8(5) . . ?
C1 C5 C6 118.8(6) . . ?
C1 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C2 119.4(6) . . ?
C7 C8 H8A 120.3 . . ?
C2 C8 H8A 120.3 . . ?
C10 C9 C4 119.3(6) . . ?
C10 C9 H9A 120.3 . . ?
C4 C9 H9A 120.3 . . ?
C9 C10 C11 121.3(6) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C3 C12 C11 119.4(6) . . ?
C3 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C18 C14 N2 127.9(5) . . ?
C18 C14 C15 120.0(5) . . ?
N2 C14 C15 112.0(5) . . ?
C21 C15 C14 120.1(5) . . ?
C21 C15 C16 133.3(6) . . ?
C14 C15 C16 106.5(5) . . ?
C25 C16 C15 135.7(6) . . ?
C25 C16 C17 118.4(5) . . ?
C15 C16 C17 105.9(5) . . ?
C22 C17 N2 128.7(5) . . ?
C22 C17 C16 119.8(5) . . ?
N2 C17 C16 111.5(5) . . ?
C19 C18 C14 118.6(5) . . ?
C19 C18 H18A 120.7 . . ?
C14 C18 H18A 120.7 . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C15 119.0(5) . . ?
C20 C21 H21A 120.5 . . ?
C15 C21 H21A 120.5 . . ?
C23 C22 C17 120.1(5) . . ?
C23 C22 H22A 120.0 . . ?
C17 C22 H22A 120.0 . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C16 121.5(6) . . ?
C24 C25 H25A 119.2 . . ?
C16 C25 H25A 119.2 . . ?
O1 C26 C27 104.2(5) . . ?
O1 C26 H26A 110.9 . . ?
C27 C26 H26A 110.9 . . ?
O1 C26 H26B 110.9 . . ?
C27 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
C26 C27 C28 102.4(5) . . ?
C26 C27 H27A 111.3 . . ?
C28 C27 H27A 111.3 . . ?
C26 C27 H27B 111.3 . . ?
C28 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C27 C28 C29 101.9(5) . . ?
C27 C28 H28A 111.4 . . ?
C29 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
C29 C28 H28B 111.4 . . ?
H28A C28 H28B 109.3 . . ?
O1 C29 C28 104.4(5) . . ?
O1 C29 H29A 110.9 . . ?
C28 C29 H29A 110.9 . . ?
O1 C29 H29B 110.9 . . ?
C28 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
O2 C30 C31 107.2(5) . . ?
O2 C30 H30A 110.3 . . ?
C31 C30 H30A 110.3 . . ?
O2 C30 H30B 110.3 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 C32 103.0(5) . . ?
C30 C31 H31A 111.2 . . ?
C32 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
C32 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C33 C32 C31 105.9(5) . . ?
C33 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
O2 C33 C32 104.4(5) . . ?
O2 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
O2 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
O3 C34 C35 104.9(4) . . ?
O3 C34 H34A 110.8 . . ?
C35 C34 H34A 110.8 . . ?
O3 C34 H34B 110.8 . . ?
C35 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C34 C35 C36 103.0(4) . . ?
C34 C35 H35A 111.2 . . ?
C36 C35 H35A 111.2 . . ?
C34 C35 H35B 111.2 . . ?
C36 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
C37 C36 C35 102.7(4) . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
O3 C37 C36 104.6(4) . . ?
O3 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
O3 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
O4 C38 C39 105.9(4) . . ?
O4 C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
O4 C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C38 C39 C40 101.3(4) . . ?
C38 C39 H39A 111.5 . . ?
C40 C39 H39A 111.5 . . ?
C38 C39 H39B 111.5 . . ?
C40 C39 H39B 111.5 . . ?
H39A C39 H39B 109.3 . . ?
C41 C40 C39 102.3(4) . . ?
C41 C40 H40A 111.3 . . ?
C39 C40 H40A 111.3 . . ?
C41 C40 H40B 111.3 . . ?
C39 C40 H40B 111.3 . . ?
H40A C40 H40B 109.2 . . ?
O4 C41 C40 104.8(4) . . ?
O4 C41 H41A 110.8 . . ?
C40 C41 H41A 110.8 . . ?
O4 C41 H41B 110.8 . . ?
C40 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C54 B1 C42 105.5(5) . . ?
C54 B1 C48 111.2(5) . . ?
C42 B1 C48 111.8(4) . . ?
C54 B1 C60 113.2(5) . . ?
C42 B1 C60 111.6(5) . . ?
C48 B1 C60 103.6(4) . . ?
C43 C42 C47 115.0(5) . . ?
C43 C42 B1 120.2(5) . . ?
C47 C42 B1 124.6(5) . . ?
C42 C43 C44 122.9(6) . . ?
C42 C43 H43A 118.6 . . ?
C44 C43 H43A 118.6 . . ?
C45 C44 C43 119.1(6) . . ?
C45 C44 H44A 120.5 . . ?
C43 C44 H44A 120.5 . . ?
C46 C45 C44 120.4(6) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 118.8(6) . . ?
C45 C46 H46A 120.6 . . ?
C47 C46 H46A 120.6 . . ?
C42 C47 C46 123.8(6) . . ?
C42 C47 H47A 118.1 . . ?
C46 C47 H47A 118.1 . . ?
C49 C48 C53 115.8(5) . . ?
C49 C48 B1 121.5(5) . . ?
C53 C48 B1 122.3(5) . . ?
C48 C49 C50 122.0(6) . . ?
C48 C49 H49A 119.0 . . ?
C50 C49 H49A 119.0 . . ?
C51 C50 C49 120.0(6) . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C52 C51 C50 119.4(6) . . ?
C52 C51 H51A 120.3 . . ?
C50 C51 H51A 120.3 . . ?
C51 C52 C53 120.0(6) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C48 C53 C52 122.7(6) . . ?
C48 C53 H53A 118.6 . . ?
C52 C53 H53A 118.6 . . ?
C55 C54 C59 112.6(6) . . ?
C55 C54 B1 123.4(5) . . ?
C59 C54 B1 123.8(6) . . ?
C56 C55 C54 124.7(6) . . ?
C56 C55 H55A 117.7 . . ?
C54 C55 H55A 117.7 . . ?
C55 C56 C57 119.6(6) . . ?
C55 C56 H56A 120.2 . . ?
C57 C56 H56A 120.2 . . ?
C58 C57 C56 119.0(7) . . ?
C58 C57 H57A 120.5 . . ?
C56 C57 H57A 120.5 . . ?
C59 C58 C57 120.9(6) . . ?
C59 C58 H58A 119.5 . . ?
C57 C58 H58A 119.5 . . ?
C58 C59 C54 123.2(6) . . ?
C58 C59 H59A 118.4 . . ?
C54 C59 H59A 118.4 . . ?
C61 C60 C65 114.7(6) . . ?
C61 C60 B1 124.5(6) . . ?
C65 C60 B1 120.6(5) . . ?
C62 C61 C60 122.2(6) . . ?
C62 C61 H61A 118.9 . . ?
C60 C61 H61A 118.9 . . ?
C61 C62 C63 120.7(6) . . ?
C61 C62 H62A 119.6 . . ?
C63 C62 H62A 119.6 . . ?
C64 C63 C62 119.5(6) . . ?
C64 C63 H63A 120.2 . . ?
C62 C63 H63A 120.2 . . ?
C63 C64 C65 120.8(7) . . ?
C63 C64 H64A 119.6 . . ?
C65 C64 H64A 119.6 . . ?
C64 C65 C60 122.0(6) . . ?
C64 C65 H65A 119.0 . . ?
C60 C65 H65A 119.0 . . ?
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 N2 2.318(4) . ?
Dy1 O4 2.318(3) . ?
Dy1 N1 2.332(4) . ?
Dy1 O2 2.330(4) . ?
Dy1 O1 2.344(3) . ?
Dy1 O3 2.343(3) . ?
N1 C4 1.380(6) . ?
N1 C1 1.433(6) . ?
N2 C14 1.391(6) . ?
N2 C17 1.409(6) . ?
O1 C26 1.481(6) . ?
O1 C29 1.489(6) . ?
O2 C30 1.451(6) . ?
O2 C33 1.465(6) . ?
O3 C34 1.470(5) . ?
O3 C37 1.474(5) . ?
O4 C41 1.478(5) . ?
O4 C38 1.474(5) . ?
C1 C5 1.376(7) . ?
C1 C2 1.417(7) . ?
C2 C8 1.395(7) . ?
C2 C3 1.433(7) . ?
C3 C12 1.363(8) . ?
C3 C4 1.424(7) . ?
C4 C9 1.384(7) . ?
C5 C6 1.388(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.383(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.372(8) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.368(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.409(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C18 1.381(7) . ?
C14 C15 1.412(7) . ?
C15 C21 1.388(7) . ?
C15 C16 1.417(7) . ?
C16 C25 1.397(7) . ?
C16 C17 1.418(7) . ?
C17 C22 1.391(7) . ?
C18 C19 1.383(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.383(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.364(7) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.374(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.396(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.366(7) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.516(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.509(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.531(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.511(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.534(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.499(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.497(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.516(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.499(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.525(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.541(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.482(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
B1 C54 1.623(8) . ?
B1 C42 1.641(8) . ?
B1 C48 1.651(8) . ?
B1 C60 1.650(8) . ?
C42 C43 1.374(7) . ?
C42 C47 1.390(7) . ?
C43 C44 1.422(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.366(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.367(8) . ?
C45 H45A 0.9300 . ?
C46 C47 1.398(7) . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9300 . ?
C48 C49 1.387(7) . ?
C48 C53 1.395(7) . ?
C49 C50 1.403(7) . ?
C49 H49A 0.9300 . ?
C50 C51 1.372(8) . ?
C50 H50A 0.9300 . ?
C51 C52 1.372(8) . ?
C51 H51A 0.9300 . ?
C52 C53 1.383(7) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 C55 1.400(7) . ?
C54 C59 1.427(7) . ?
C55 C56 1.370(8) . ?
C55 H55A 0.9300 . ?
C56 C57 1.378(8) . ?
C56 H56A 0.9300 . ?
C57 C58 1.366(8) . ?
C57 H57A 0.9300 . ?
C58 C59 1.365(7) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 C61 1.409(6) . ?
C60 C65 1.406(7) . ?
C61 C62 1.371(7) . ?
C61 H61A 0.9300 . ?
C62 C63 1.377(8) . ?
C62 H62A 0.9300 . ?
C63 C64 1.335(7) . ?
C63 H63A 0.9300 . ?
C64 C65 1.398(8) . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
