#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:51:01 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703718.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_7703718
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         'C44 H36 Dy N6, C24 H20 B, 4(C5 H5 N)'
_chemical_formula_sum            'C88 H76 B Dy N10'
_chemical_formula_weight         1446.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                90
_cell_formula_units_Z            4
_cell_length_a                   18.2568(17)
_cell_length_b                   14.3700(13)
_cell_length_c                   26.520(2)
_cell_measurement_reflns_used    6993
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.22
_cell_volume                     6957.5(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  0.0577
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            82658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.354
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.747
_exptl_transmission_factor_min   0.734
_refine_diff_density_max         0.827
_refine_diff_density_min         -2.011
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9593
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0188P)²+20.8964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8154
_reflns_number_total             9593
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d0dt00072h2.cif
_cod_data_source_block           a_a_sq
_cod_depositor_comments
'Adding full bibliography for 7703718--7703719.cif.'
_cod_original_cell_volume        6957.6(11)
_cod_database_code               7703718
_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   0.714
_shelx_estimated_absorpt_t_max   0.797
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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 0.33812(2) 0.250000 0.67549(2) 0.02104(5) Uani 1 2 d S T P . .
N1 N 0.33560(19) 0.250000 0.76344(12) 0.0284(7) Uani 1 2 d S T P . .
C1 C 0.2742(2) 0.250000 0.79557(16) 0.0311(10) Uani 1 2 d S T P . .
B1 B 0.3876(2) 0.750000 0.77806(16) 0.0220(9) Uani 1 2 d S T P A .
N2 N 0.33760(19) 0.250000 0.58743(12) 0.0263(7) Uani 1 2 d S T P . .
C2 C 0.2950(2) 0.250000 0.84701(15) 0.0283(9) Uani 1 2 d S T P . .
N3 N 0.24305(13) 0.12778(18) 0.67748(10) 0.0283(5) Uani 1 1 d . . . . .
C3 C 0.3740(2) 0.250000 0.84720(15) 0.0233(8) Uani 1 2 d S T P . .
N4 N 0.43586(13) 0.37039(17) 0.67421(9) 0.0256(5) Uani 1 1 d . . . . .
C4 C 0.3960(2) 0.250000 0.79605(14) 0.0237(8) Uani 1 2 d S T P . .
C5 C 0.1997(3) 0.250000 0.78266(17) 0.0415(12) Uani 1 2 d S T P . .
H5A H 0.184610 0.250000 0.748374 0.050 Uiso 1 2 calc R U P . .
N5 N 0.1506(2) 0.250000 0.53636(13) 0.0320(8) Uani 1 2 d S T P . .
C6 C 0.1490(3) 0.250000 0.8211(2) 0.0584(17) Uani 1 2 d S T P . .
H6A H 0.098475 0.250000 0.812703 0.070 Uiso 1 2 calc R U P . .
N6 N 0.5174(2) 0.250000 0.52622(14) 0.0398(9) Uani 1 2 d S T P . .
C7 C 0.1687(3) 0.250000 0.87189(18) 0.0462(13) Uani 1 2 d S T P . .
H7A H 0.132002 0.250000 0.897313 0.055 Uiso 1 2 calc R U P . .
C8 C 0.2417(3) 0.250000 0.88490(16) 0.0329(10) Uani 1 2 d S T P . .
H8A H 0.255749 0.250000 0.919383 0.039 Uiso 1 2 calc R U P . .
C9 C 0.4703(2) 0.250000 0.78426(16) 0.0281(9) Uani 1 2 d S T P . .
H9A H 0.485427 0.250000 0.749986 0.034 Uiso 1 2 calc R U P . .
C10 C 0.5224(2) 0.250000 0.82242(18) 0.0314(9) Uani 1 2 d S T P . .
H10A H 0.573122 0.250000 0.814296 0.038 Uiso 1 2 calc R U P . .
C11 C 0.4999(3) 0.250000 0.87324(17) 0.0341(10) Uani 1 2 d S T P . .
H11A H 0.535629 0.250000 0.899257 0.041 Uiso 1 2 calc R U P . .
C12 C 0.4259(3) 0.250000 0.88580(16) 0.0288(9) Uani 1 2 d S T P . .
H12A H 0.411008 0.250000 0.920115 0.035 Uiso 1 2 calc R U P . .
C13 C 0.33650(16) 0.1730(3) 0.55513(10) 0.0326(7) Uani 1 1 d . . . . .
C14 C 0.33465(16) 0.2002(3) 0.50367(11) 0.0394(8) Uani 1 1 d . . . . .
C15 C 0.33577(19) 0.0788(3) 0.56740(12) 0.0394(8) Uani 1 1 d . . . . .
H15A H 0.337644 0.059488 0.601638 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3323(2) 0.0136(3) 0.52900(15) 0.0543(10) Uani 1 1 d . . . . .
H16A H 0.331513 -0.050795 0.537180 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3298(2) 0.0409(4) 0.47834(15) 0.0644(14) Uani 1 1 d . . . . .
H17A H 0.327149 -0.004998 0.452602 0.077 Uiso 1 1 calc R U . . .
C18 C 0.33125(19) 0.1336(4) 0.46561(13) 0.0555(12) Uani 1 1 d . . . . .
H18A H 0.329929 0.152041 0.431217 0.067 Uiso 1 1 calc R U . . .
C19 C 0.19311(17) 0.1230(2) 0.64006(12) 0.0320(7) Uani 1 1 d . . . . .
H19A H 0.196453 0.166240 0.613065 0.038 Uiso 1 1 calc R U . . .
C20 C 0.13768(19) 0.0584(3) 0.63926(15) 0.0476(10) Uani 1 1 d . . . . .
H20A H 0.102756 0.058375 0.612705 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1334(2) -0.0064(3) 0.67754(18) 0.0626(13) Uani 1 1 d . . . . .
H21A H 0.096006 -0.052334 0.677439 0.075 Uiso 1 1 calc R U . . .
C22 C 0.1841(2) -0.0033(3) 0.71586(17) 0.0576(12) Uani 1 1 d . . . . .
H22A H 0.182495 -0.047443 0.742521 0.069 Uiso 1 1 calc R U . . .
C23 C 0.23751(18) 0.0648(3) 0.71500(13) 0.0395(8) Uani 1 1 d . . . . .
H23A H 0.271736 0.067412 0.741945 0.047 Uiso 1 1 calc R U . . .
C24 C 0.44138(17) 0.4350(2) 0.71074(13) 0.0337(7) Uani 1 1 d . . . . .
H24A H 0.409734 0.430571 0.739074 0.040 Uiso 1 1 calc R U . . .
C25 C 0.49082(19) 0.5073(3) 0.70892(15) 0.0436(9) Uani 1 1 d . . . . .
H25A H 0.492465 0.552300 0.735125 0.052 Uiso 1 1 calc R U . . .
C26 C 0.53791(19) 0.5132(2) 0.66838(16) 0.0468(9) Uani 1 1 d . . . . .
H26A H 0.572298 0.562638 0.666125 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5344(2) 0.4470(3) 0.63157(15) 0.0447(9) Uani 1 1 d . . . . .
H27A H 0.567160 0.448893 0.603757 0.054 Uiso 1 1 calc R U . . .
C28 C 0.48244(18) 0.3772(2) 0.63526(12) 0.0327(7) Uani 1 1 d . . . . .
H28A H 0.479665 0.332153 0.609101 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1504(2) 0.1722(3) 0.50992(14) 0.0476(9) Uani 1 1 d . . . . .
H29A H 0.152657 0.114735 0.527558 0.057 Uiso 1 1 calc R U . . .
C30 C 0.1470(3) 0.1701(4) 0.45798(15) 0.0675(14) Uani 1 1 d . . . . .
H30A H 0.146484 0.112266 0.440624 0.081 Uiso 1 1 calc R U . . .
C31 C 0.1445(3) 0.250000 0.4322(2) 0.066(2) Uani 1 2 d S T P . .
H31A H 0.140932 0.249998 0.396483 0.079 Uiso 1 2 calc R U P . .
C32 C 0.5214(2) 0.1717(3) 0.49992(15) 0.0543(11) Uani 1 1 d . . . . .
H32A H 0.517219 0.114441 0.517612 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5311(3) 0.1685(4) 0.44859(15) 0.0717(15) Uani 1 1 d . . . . .
H33A H 0.533953 0.110469 0.431562 0.086 Uiso 1 1 calc R U . . .
C34 C 0.5367(3) 0.250000 0.4224(2) 0.077(3) Uani 1 2 d S T P . .
H34A H 0.544194 0.249999 0.386955 0.092 Uiso 1 2 calc R U P . .
C35 C 0.36087(17) 0.6541(2) 0.80768(11) 0.0326(7) Uani 1 1 d . . . . .
C36 C 0.2894(7) 0.6179(7) 0.8110(4) 0.044(2) Uani 0.5 1 d D . P A 1
H36A H 0.251444 0.652183 0.795077 0.052 Uiso 0.5 1 calc R U P A 1
C37 C 0.2693(7) 0.5350(8) 0.8360(5) 0.052(3) Uani 0.5 1 d D . P A 1
H37A H 0.219505 0.515797 0.836244 0.062 Uiso 0.5 1 calc R U P A 1
C38 C 0.3217(9) 0.4817(15) 0.8601(11) 0.063(4) Uani 0.5 1 d D . P A 1
H38A H 0.308340 0.428521 0.879307 0.075 Uiso 0.5 1 calc R U P A 1
C39 C 0.3938(9) 0.5079(10) 0.8554(4) 0.057(3) Uani 0.5 1 d D . P A 1
H39A H 0.430954 0.469409 0.869278 0.069 Uiso 0.5 1 calc R U P A 1
C40 C 0.4137(10) 0.5897(12) 0.8307(6) 0.039(3) Uani 0.5 1 d D . P A 1
H40A H 0.464341 0.604615 0.828566 0.047 Uiso 0.5 1 calc R U P A 1
C36' C 0.2841(7) 0.6525(7) 0.8218(4) 0.044(2) Uani 0.5 1 d D . P A 2
H36B H 0.253488 0.705178 0.816919 0.052 Uiso 0.5 1 calc R U P A 2
C37' C 0.2567(8) 0.5698(8) 0.8431(5) 0.052(3) Uani 0.5 1 d D . P A 2
H37B H 0.206617 0.566789 0.852620 0.062 Uiso 0.5 1 calc R U P A 2
C38' C 0.3011(9) 0.4925(14) 0.8504(11) 0.063(4) Uani 0.5 1 d D . P A 2
H38B H 0.281047 0.436460 0.863449 0.075 Uiso 0.5 1 calc R U P A 2
C39' C 0.3743(9) 0.4979(10) 0.8387(4) 0.057(3) Uani 0.5 1 d D . P A 2
H39B H 0.405796 0.446320 0.844440 0.069 Uiso 0.5 1 calc R U P A 2
C40' C 0.4018(10) 0.5803(12) 0.8182(6) 0.039(3) Uani 0.5 1 d D . P A 2
H40B H 0.452818 0.583730 0.811301 0.047 Uiso 0.5 1 calc R U P A 2
C41 C 0.3507(2) 0.750000 0.72154(15) 0.0342(11) Uani 1 2 d S T P . .
C42 C 0.33415(17) 0.6676(3) 0.69609(12) 0.0442(9) Uani 1 1 d . . . . .
H42A H 0.344716 0.609781 0.711890 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3024(2) 0.6675(4) 0.64790(13) 0.0631(14) Uani 1 1 d . . . . .
H43A H 0.291997 0.610187 0.631525 0.076 Uiso 1 1 calc R U . . .
C44 C 0.2865(3) 0.750000 0.62445(19) 0.073(3) Uani 1 2 d S T P . .
H44A H 0.264387 0.750000 0.592017 0.088 Uiso 1 2 calc R U P . .
C45 C 0.4775(2) 0.750000 0.77418(14) 0.0206(7) Uani 1 2 d DS T P . .
C46 C 0.5171(2) 0.750000 0.72915(14) 0.0224(8) Uani 1 2 d DS T P A .
H46A H 0.490631 0.750000 0.698306 0.027 Uiso 1 2 calc R U P . .
C47 C 0.5936(2) 0.750000 0.72700(16) 0.0247(8) Uani 1 2 d DS T P . .
H47A H 0.617686 0.750000 0.695257 0.030 Uiso 1 2 calc R U P A .
C48 C 0.6338(2) 0.750000 0.77053(18) 0.0370(11) Uani 1 2 d DS T P A .
H48A H 0.685823 0.750000 0.769355 0.044 Uiso 1 2 calc R U P . .
C49 C 0.5975(3) 0.750000 0.81614(18) 0.0488(15) Uani 1 2 d DS T P . .
H49A H 0.624656 0.750000 0.846721 0.059 Uiso 1 2 calc R U P A .
C50 C 0.5212(2) 0.750000 0.81751(16) 0.0378(11) Uani 1 2 d S T P A .
H50A H 0.497643 0.750000 0.849467 0.045 Uiso 1 2 calc R U P . .
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'
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
N1 Dy1 N2 178.64(11) . . ?
N1 Dy1 N3 87.98(8) . . ?
N2 Dy1 N3 91.06(8) . . ?
N1 Dy1 N3 87.98(8) . 7_565 ?
N2 Dy1 N3 91.06(8) . 7_565 ?
N3 Dy1 N3 90.65(12) . 7_565 ?
N1 Dy1 N4 91.59(8) . . ?
N2 Dy1 N4 89.39(8) . . ?
N3 Dy1 N4 178.70(8) . . ?
N3 Dy1 N4 90.56(8) 7_565 . ?
N1 Dy1 N4 91.59(8) . 7_565 ?
N2 Dy1 N4 89.39(8) . 7_565 ?
N3 Dy1 N4 90.56(8) . 7_565 ?
N3 Dy1 N4 178.70(8) 7_565 7_565 ?
N4 Dy1 N4 88.22(11) . 7_565 ?
C4 N1 C1 104.6(3) . . ?
C4 N1 Dy1 127.0(3) . . ?
C1 N1 Dy1 128.4(3) . . ?
C5 C1 N1 128.6(4) . . ?
C5 C1 C2 119.7(4) . . ?
N1 C1 C2 111.7(4) . . ?
C41 B1 C45 110.6(3) . . ?
C41 B1 C35 108.2(2) . . ?
C45 B1 C35 108.8(2) . . ?
C41 B1 C35 108.2(2) . 7_575 ?
C45 B1 C35 108.8(2) . 7_575 ?
C35 B1 C35 112.3(3) . 7_575 ?
C13 N2 C13 104.5(3) 7_565 . ?
C13 N2 Dy1 127.74(17) 7_565 . ?
C13 N2 Dy1 127.74(17) . . ?
C8 C2 C1 120.3(4) . . ?
C8 C2 C3 133.9(4) . . ?
C1 C2 C3 105.8(4) . . ?
C19 N3 C23 117.2(3) . . ?
C19 N3 Dy1 119.7(2) . . ?
C23 N3 Dy1 123.1(2) . . ?
C12 C3 C4 120.7(4) . . ?
C12 C3 C2 133.0(4) . . ?
C4 C3 C2 106.3(3) . . ?
C28 N4 C24 117.2(3) . . ?
C28 N4 Dy1 121.1(2) . . ?
C24 N4 Dy1 121.6(2) . . ?
C9 C4 N1 128.9(4) . . ?
C9 C4 C3 119.5(4) . . ?
N1 C4 C3 111.6(3) . . ?
C6 C5 C1 118.0(4) . . ?
C6 C5 H5A 121.0 . . ?
C1 C5 H5A 121.0 . . ?
C29 N5 C29 115.8(4) 7_565 . ?
C5 C6 C7 122.9(5) . . ?
C5 C6 H6A 118.5 . . ?
C7 C6 H6A 118.5 . . ?
C32 N6 C32 116.2(5) 7_565 . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C2 119.6(4) . . ?
C7 C8 H8A 120.2 . . ?
C2 C8 H8A 120.2 . . ?
C4 C9 C10 120.3(4) . . ?
C4 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C3 118.9(4) . . ?
C11 C12 H12A 120.5 . . ?
C3 C12 H12A 120.5 . . ?
C15 C13 N2 128.7(3) . . ?
C15 C13 C14 119.5(3) . . ?
N2 C13 C14 111.8(3) . . ?
C18 C14 C13 120.6(4) . . ?
C18 C14 C14 133.4(3) . 7_565 ?
C13 C14 C14 106.0(2) . 7_565 ?
C16 C15 C13 119.1(3) . . ?
C16 C15 H15A 120.4 . . ?
C13 C15 H15A 120.4 . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C14 119.3(4) . . ?
C17 C18 H18A 120.4 . . ?
C14 C18 H18A 120.4 . . ?
N3 C19 C20 122.9(3) . . ?
N3 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 H22A 120.5 . . ?
C23 C22 H22A 120.5 . . ?
N3 C23 C22 122.7(3) . . ?
N3 C23 H23A 118.6 . . ?
C22 C23 H23A 118.6 . . ?
N4 C24 C25 123.0(3) . . ?
N4 C24 H24A 118.5 . . ?
C25 C24 H24A 118.5 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
N4 C28 C27 122.8(3) . . ?
N4 C28 H28A 118.6 . . ?
C27 C28 H28A 118.6 . . ?
N5 C29 C30 123.3(4) . . ?
N5 C29 H29A 118.3 . . ?
C30 C29 H29A 118.3 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C30 118.4(5) 7_565 . ?
C30 C31 H31A 120.8 7_565 . ?
C30 C31 H31A 120.8 . . ?
N6 C32 C33 123.8(5) . . ?
N6 C32 H32A 118.1 . . ?
C33 C32 H32A 118.1 . . ?
C34 C33 C32 119.0(5) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C33 C34 C33 118.1(5) . 7_565 ?
C33 C34 H34A 120.9 . . ?
C33 C34 H34A 120.9 7_565 . ?
C40' C35 C36' 118.5(9) . . ?
C36 C35 C40 110.4(8) . . ?
C40' C35 B1 126.7(8) . . ?
C36 C35 B1 127.5(6) . . ?
C36' C35 B1 114.8(6) . . ?
C40 C35 B1 121.8(7) . . ?
C35 C36 C37 125.7(11) . . ?
C35 C36 H36A 117.2 . . ?
C37 C36 H36A 117.2 . . ?
C38 C37 C36 120.3(12) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C39 C38 C37 117.9(12) . . ?
C39 C38 H38A 121.0 . . ?
C37 C38 H38A 121.0 . . ?
C38 C39 C40 121.6(14) . . ?
C38 C39 H39A 119.2 . . ?
C40 C39 H39A 119.2 . . ?
C39 C40 C35 123.7(13) . . ?
C39 C40 H40A 118.2 . . ?
C35 C40 H40A 118.2 . . ?
C37' C36' C35 117.4(10) . . ?
C37' C36' H36B 121.3 . . ?
C35 C36' H36B 121.3 . . ?
C38' C37' C36' 121.6(12) . . ?
C38' C37' H37B 119.2 . . ?
C36' C37' H37B 119.2 . . ?
C39' C38' C37' 119.4(12) . . ?
C39' C38' H38B 120.3 . . ?
C37' C38' H38B 120.3 . . ?
C38' C39' C40' 119.0(13) . . ?
C38' C39' H39B 120.5 . . ?
C40' C39' H39B 120.5 . . ?
C35 C40' C39' 123.9(14) . . ?
C35 C40' H40B 118.1 . . ?
C39' C40' H40B 118.1 . . ?
C42 C41 C42 116.1(4) . 7_575 ?
C42 C41 B1 122.0(2) . . ?
C42 C41 B1 122.0(2) 7_575 . ?
C41 C42 C43 122.0(4) . . ?
C41 C42 H42A 119.0 . . ?
C43 C42 H42A 119.0 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C43 119.9(5) 7_575 . ?
C43 C44 H44A 120.1 7_575 . ?
C43 C44 H44A 120.1 . . ?
C46 C45 C50 114.0(4) . . ?
C46 C45 B1 124.8(3) . . ?
C50 C45 B1 121.2(3) . . ?
C45 C46 C47 123.5(4) . . ?
C45 C46 H46A 118.2 . . ?
C47 C46 H46A 118.2 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C48 C49 118.8(4) . . ?
C47 C48 H48A 120.6 . . ?
C49 C48 H48A 120.6 . . ?
C48 C49 C50 120.2(4) . . ?
C48 C49 H49A 119.9 . . ?
C50 C49 H49A 119.9 . . ?
C49 C50 C45 123.3(4) . . ?
C49 C50 H50A 118.4 . . ?
C45 C50 H50A 118.4 . . ?
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 N1 2.333(3) . ?
Dy1 N2 2.335(3) . ?
Dy1 N3 2.470(2) . ?
Dy1 N3 2.470(2) 7_565 ?
Dy1 N4 2.485(2) . ?
Dy1 N4 2.486(2) 7_565 ?
N1 C4 1.402(5) . ?
N1 C1 1.408(5) . ?
C1 C5 1.403(6) . ?
C1 C2 1.416(6) . ?
B1 C41 1.643(6) . ?
B1 C45 1.645(6) . ?
B1 C35 1.659(4) . ?
B1 C35 1.659(4) 7_575 ?
N2 C13 1.399(4) 7_565 ?
N2 C13 1.399(4) . ?
C2 C8 1.399(6) . ?
C2 C3 1.442(6) . ?
N3 C19 1.349(4) . ?
N3 C23 1.349(4) . ?
C3 C12 1.395(5) . ?
C3 C4 1.415(5) . ?
N4 C28 1.342(4) . ?
N4 C24 1.346(4) . ?
C4 C9 1.392(6) . ?
C5 C6 1.377(7) . ?
C5 H5A 0.9500 . ?
N5 C29 1.320(4) 7_565 ?
N5 C29 1.320(4) . ?
C6 C7 1.393(7) . ?
C6 H6A 0.9500 . ?
N6 C32 1.326(5) 7_565 ?
N6 C32 1.326(5) . ?
C7 C8 1.377(7) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.409(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C15 1.393(5) . ?
C13 C14 1.420(4) . ?
C14 C18 1.392(5) . ?
C14 C14 1.432(8) 7_565 ?
C15 C16 1.386(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.400(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.373(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.376(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.364(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(5) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.379(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.337(6) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.365(6) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C40' 1.33(2) . ?
C35 C36 1.407(13) . ?
C35 C36' 1.451(13) . ?
C35 C40 1.47(2) . ?
C36 C37 1.411(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.383(13) . ?
C37 H37A 0.9500 . ?
C38 C39 1.375(12) . ?
C38 H38A 0.9500 . ?
C39 C40 1.393(11) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C36' C37' 1.406(11) . ?
C36' H36B 0.9500 . ?
C37' C38' 1.389(13) . ?
C37' H37B 0.9500 . ?
C38' C39' 1.375(12) . ?
C38' H38B 0.9500 . ?
C39' C40' 1.396(11) . ?
C39' H39B 0.9500 . ?
C40' H40B 0.9500 . ?
C41 C42 1.396(4) . ?
C41 C42 1.396(4) 7_575 ?
C42 C43 1.403(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.370(6) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.396(5) . ?
C45 C50 1.399(6) . ?
C46 C47 1.398(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.368(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.379(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.395(6) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
