#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:29:26 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704945.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_7704945
loop_
_publ_author_name
'Vaz, Raphael C. A.'
'Esteves, Isabela O.'
'Oliveira, Willian X. C.'
'Honorato, João'
'Martins, Felipe T.'
'Marques, Lippy F.'
'Dos Santos, Guilherme L.'
'Freire, Ricardo O.'
'Jesus, Larissa T.'
'Pedroso, Emerson F.'
'Nunes, Wallace C.'
'Julve, Miguel'
'Pereira, Cynthia L. M.'
_publ_section_title
;
 Mononuclear lanthanide(III)-oxamate complexes as new photoluminescent
 field-induced single-molecule magnets: solid-state photophysical and
 magnetic properties.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16106
_journal_page_last               16124
_journal_paper_doi               10.1039/d0dt02497j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C50 H68 Cl4 Dy N5 O16 S'
_chemical_formula_weight         1331.45
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-07 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.377(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0648(4)
_cell_length_b                   26.3669(8)
_cell_length_c                   16.2078(4)
_cell_measurement_reflns_used    28184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3190
_cell_measurement_theta_min      2.4490
_cell_volume                     6010.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Shelx - CIF Tables'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            145462
_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         26.371
_diffrn_reflns_theta_min         2.457
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       plate
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.998
_exptl_crystal_size_mid          0.517
_exptl_crystal_size_min          0.374
_refine_diff_density_max         3.968
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         12292
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+27.6946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9050
_reflns_number_total             12292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02497j2.cif
_cod_data_source_block           3_Cl
_cod_depositor_comments
'Adding full bibliography for 7704941--7704948.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704945
_shelx_shelxl_version_number     2018/3
_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
C1 C 0.1758(5) 0.2906(2) 1.0186(4) 0.0462(15) Uani 1 1 d . . . . .
C2 C 0.1922(4) 0.2418(2) 0.9669(3) 0.0326(12) Uani 1 1 d . . . . .
C3 C 0.2589(4) 0.1557(2) 0.9679(4) 0.0393(13) Uani 1 1 d . . . . .
C4 C 0.2045(5) 0.1354(2) 0.9042(4) 0.0500(16) Uani 1 1 d . . . . .
H4 H 0.154978 0.154293 0.881468 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2234(5) 0.0877(3) 0.8744(5) 0.0615(19) Uani 1 1 d . . . . .
H5 H 0.186778 0.074100 0.831819 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2969(6) 0.0603(3) 0.9081(5) 0.0618(19) Uani 1 1 d . . . . .
C7 C 0.3514(5) 0.0791(2) 0.9709(5) 0.0581(18) Uani 1 1 d . . . . .
H7 H 0.401291 0.060021 0.992501 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3318(5) 0.1269(2) 1.0023(4) 0.0501(16) Uani 1 1 d . . . . .
H8 H 0.367237 0.139608 1.046324 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1882(4) 0.2770(2) 0.7374(3) 0.0333(12) Uani 1 1 d . . . . .
C10 C 0.1214(4) 0.2308(2) 0.7271(3) 0.0314(12) Uani 1 1 d . . . . .
C11 C 0.1070(4) 0.1465(2) 0.6624(3) 0.0386(13) Uani 1 1 d . . . . .
C12 C 0.1544(5) 0.1115(3) 0.6132(4) 0.0559(18) Uani 1 1 d . . . . .
H12 H 0.213029 0.119886 0.590644 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1150(6) 0.0647(3) 0.5977(5) 0.067(2) Uani 1 1 d . . . . .
H13 H 0.146719 0.041763 0.564183 0.081 Uiso 1 1 calc R U . . .
C14 C 0.0294(5) 0.0517(2) 0.6314(4) 0.0578(18) Uani 1 1 d . . . . .
C15 C -0.0174(5) 0.0851(3) 0.6805(5) 0.062(2) Uani 1 1 d . . . . .
H15 H -0.075435 0.076066 0.703424 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0205(5) 0.1324(2) 0.6966(4) 0.0535(17) Uani 1 1 d . . . . .
H16 H -0.011898 0.154950 0.730397 0.064 Uiso 1 1 calc R U . . .
C17 C -0.1169(5) 0.2897(2) 0.7144(4) 0.0521(17) Uani 1 1 d . . . . .
C18 C -0.1461(4) 0.2455(2) 0.7718(4) 0.0372(13) Uani 1 1 d . . . . .
C19 C -0.2170(4) 0.1603(2) 0.7773(3) 0.0354(12) Uani 1 1 d . . . . .
C20 C -0.1756(5) 0.1448(2) 0.8514(4) 0.0499(16) Uani 1 1 d . . . . .
H20 H -0.132150 0.165716 0.878307 0.060 Uiso 1 1 calc R U . . .
C21 C -0.1990(5) 0.0982(3) 0.8848(4) 0.0576(18) Uani 1 1 d . . . . .
H21 H -0.171305 0.087650 0.934159 0.069 Uiso 1 1 calc R U . . .
C22 C -0.2633(5) 0.0678(3) 0.8446(4) 0.0582(18) Uani 1 1 d . . . . .
C23 C -0.3027(5) 0.0818(3) 0.7707(5) 0.0612(19) Uani 1 1 d . . . . .
H23 H -0.344775 0.060193 0.743484 0.073 Uiso 1 1 calc R U . . .
C24 C -0.2799(4) 0.1281(2) 0.7367(4) 0.0476(15) Uani 1 1 d . . . . .
H24 H -0.306596 0.137841 0.686451 0.057 Uiso 1 1 calc R U . . .
C25 C -0.1326(4) 0.2912(2) 1.0121(3) 0.0305(11) Uani 1 1 d . . . . .
C26 C -0.0760(4) 0.24070(19) 1.0196(3) 0.0299(11) Uani 1 1 d . . . . .
C27 C -0.0746(4) 0.1573(2) 1.0884(3) 0.0375(13) Uani 1 1 d . . . . .
C28 C -0.0006(5) 0.1358(2) 1.0451(4) 0.0535(17) Uani 1 1 d . . . . .
H28 H 0.031996 0.154742 1.005958 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0249(5) 0.0859(3) 1.0603(5) 0.0610(19) Uani 1 1 d . . . . .
H29 H 0.074154 0.071165 1.030781 0.073 Uiso 1 1 calc R U . . .
C30 C -0.0220(5) 0.0583(2) 1.1186(4) 0.0520(16) Uani 1 1 d . . . . .
C31 C -0.0944(5) 0.0793(3) 1.1625(5) 0.062(2) Uani 1 1 d . . . . .
H31 H -0.125713 0.060314 1.202247 0.075 Uiso 1 1 calc R U . . .
C32 C -0.1211(5) 0.1290(2) 1.1478(4) 0.0529(17) Uani 1 1 d . . . . .
H32 H -0.170306 0.143457 1.177819 0.063 Uiso 1 1 calc R U . . .
C33 C 0.0736(6) 0.4815(3) 0.8617(5) 0.076(2) Uani 1 1 d . . . . .
H33A H 0.095455 0.508481 0.826921 0.114 Uiso 1 1 calc R U . A 1
H33B H 0.012638 0.490140 0.883898 0.114 Uiso 1 1 calc R U . A 1
H33C H 0.118206 0.476431 0.906090 0.114 Uiso 1 1 calc R U . A 1
C34 C -0.0359(6) 0.4422(3) 0.7434(5) 0.084(3) Uani 1 1 d . . . . .
H34A H -0.017388 0.466777 0.702927 0.126 Uiso 1 1 calc R U . B 1
H34B H -0.061381 0.412776 0.716117 0.126 Uiso 1 1 calc R U . B 1
H34C H -0.083447 0.456515 0.778647 0.126 Uiso 1 1 calc R U . B 1
N1 N 0.2418(3) 0.20451(17) 1.0025(3) 0.0383(11) Uani 1 1 d . . . . .
H1 H 0.265645 0.210454 1.050517 0.046 Uiso 1 1 calc R U . . .
N2 N 0.1510(3) 0.19412(17) 0.6776(3) 0.0378(11) Uani 1 1 d . . . . .
H2 H 0.203027 0.199819 0.651591 0.045 Uiso 1 1 calc R U . . .
N3 N -0.1951(3) 0.20697(18) 0.7389(3) 0.0406(11) Uani 1 1 d . . . . .
H3 H -0.215520 0.211006 0.689172 0.049 Uiso 1 1 calc R U . . .
N4 N -0.1082(3) 0.20685(17) 1.0742(3) 0.0340(10) Uani 1 1 d . . . . .
H4A H -0.154987 0.216541 1.104216 0.041 Uiso 1 1 calc R U . . .
N5 N -0.4685(4) 0.2754(2) 0.8790(3) 0.0590(15) Uani 1 1 d D . . . .
O1 O 0.1220(3) 0.32150(14) 0.9837(2) 0.0397(9) Uani 1 1 d . . . . .
O2 O 0.2138(5) 0.2939(2) 1.0861(3) 0.102(2) Uani 1 1 d . . . . .
O3 O 0.1587(3) 0.24000(15) 0.8973(2) 0.0386(9) Uani 1 1 d . . . . .
O4 O 0.1527(3) 0.31327(14) 0.7769(2) 0.0349(9) Uani 1 1 d . . . . .
O5 O 0.2689(3) 0.27325(17) 0.7074(3) 0.0497(11) Uani 1 1 d . . . . .
O6 O 0.0462(3) 0.22997(14) 0.7661(2) 0.0350(9) Uani 1 1 d . . . . .
O7 O -0.0630(3) 0.32083(14) 0.7478(2) 0.0447(10) Uani 1 1 d . . . . .
O8 O -0.1445(5) 0.2890(2) 0.6419(3) 0.108(3) Uani 1 1 d . . . . .
O9 O -0.1213(3) 0.24766(15) 0.8445(2) 0.0423(10) Uani 1 1 d . . . . .
O10 O -0.0946(2) 0.32270(13) 0.9647(2) 0.0310(8) Uani 1 1 d . . . . .
O11 O -0.2077(3) 0.29519(16) 1.0499(2) 0.0456(10) Uani 1 1 d . . . . .
O12 O -0.0061(3) 0.23441(14) 0.9754(2) 0.0362(9) Uani 1 1 d . . . . .
O13 O 0.0291(3) 0.38593(13) 0.8649(2) 0.0380(9) Uani 1 1 d D . . . .
O14 O 0.0746(4) 0.4150(2) 1.0654(3) 0.0767(15) Uani 1 1 d D . . . .
O15 O -0.1241(4) 0.4239(2) 1.0181(4) 0.0781(16) Uani 1 1 d D . . . .
O16 O -0.1890(6) 0.5033(3) 0.9107(5) 0.118(3) Uani 1 1 d D . . . .
S1 S 0.06368(12) 0.42460(6) 0.80280(10) 0.0425(6) Uani 0.913(5) 1 d . . P C 1
S1A S -0.019(2) 0.4284(11) 0.8318(17) 0.080(9) Uiso 0.087(5) 1 d . . P C 2
Cl1 Cl 0.3222(2) 0.00015(8) 0.86893(18) 0.1051(9) Uani 1 1 d . . . . .
Cl2 Cl -0.02088(19) -0.00759(8) 0.61361(16) 0.0969(8) Uani 1 1 d . . . . .
Cl3 Cl -0.2933(2) 0.00987(9) 0.88894(15) 0.0981(8) Uani 1 1 d . . . . .
Cl4 Cl 0.00964(18) -0.00470(7) 1.13628(15) 0.0871(7) Uani 1 1 d . . . . .
Dy01 Dy 0.02484(2) 0.29799(2) 0.86839(2) 0.02505(7) Uani 1 1 d . . . . .
C35 C -0.3995(9) 0.1311(4) 1.0777(8) 0.085(4) Uiso 0.766(6) 1 d D . P D 1
H35A H -0.347578 0.114833 1.105788 0.128 Uiso 0.766(6) 1 calc R U P D 1
H35B H -0.444355 0.143375 1.117358 0.128 Uiso 0.766(6) 1 calc R U P D 1
H35C H -0.430281 0.107185 1.041675 0.128 Uiso 0.766(6) 1 calc R U P D 1
C36 C -0.3625(7) 0.1748(4) 1.0277(6) 0.067(3) Uiso 0.766(6) 1 d D . P D 1
H36A H -0.316216 0.162261 0.988676 0.080 Uiso 0.766(6) 1 calc R U P D 1
H36B H -0.330287 0.198441 1.064338 0.080 Uiso 0.766(6) 1 calc R U P D 1
C37 C -0.4397(7) 0.2027(4) 0.9813(7) 0.066(3) Uiso 0.766(6) 1 d D . P D 1
H37A H -0.474058 0.179008 0.946315 0.079 Uiso 0.766(6) 1 calc R U P D 1
H37B H -0.484405 0.217028 1.020239 0.079 Uiso 0.766(6) 1 calc R U P D 1
C38 C -0.3989(6) 0.2444(3) 0.9292(5) 0.058(2) Uiso 0.766(6) 1 d D . P D 1
H38A H -0.353461 0.229365 0.891592 0.070 Uiso 0.766(6) 1 calc R U P D 1
H38B H -0.363974 0.267239 0.965111 0.070 Uiso 0.766(6) 1 calc R U P D 1
C39 C -0.5778(13) 0.1331(6) 0.7504(11) 0.140(6) Uiso 0.766(6) 1 d D . P D 1
H39A H -0.614982 0.114714 0.710504 0.209 Uiso 0.766(6) 1 calc R U P D 1
H39B H -0.527798 0.111768 0.771075 0.209 Uiso 0.766(6) 1 calc R U P D 1
H39C H -0.617787 0.143431 0.795146 0.209 Uiso 0.766(6) 1 calc R U P D 1
C40 C -0.5362(8) 0.1785(4) 0.7110(7) 0.080(3) Uiso 0.766(6) 1 d D . P D 1
H40A H -0.587705 0.198847 0.688737 0.096 Uiso 0.766(6) 1 calc R U P D 1
H40B H -0.498005 0.167286 0.664744 0.096 Uiso 0.766(6) 1 calc R U P D 1
C41 C -0.4752(8) 0.2120(5) 0.7650(7) 0.099(4) Uiso 0.766(6) 1 d D . P D 1
H41A H -0.440902 0.235670 0.730388 0.119 Uiso 0.766(6) 1 calc R U P D 1
H41B H -0.428735 0.191153 0.793644 0.119 Uiso 0.766(6) 1 calc R U P D 1
C42 C -0.5320(7) 0.2415(4) 0.8280(7) 0.081(4) Uiso 0.766(6) 1 d D . P D 1
H42A H -0.579439 0.261992 0.799800 0.097 Uiso 0.766(6) 1 calc R U P D 1
H42B H -0.564866 0.218051 0.863982 0.097 Uiso 0.766(6) 1 calc R U P D 1
C43 C -0.7070(8) 0.4156(5) 0.9186(8) 0.095(4) Uiso 0.766(6) 1 d D . P D 1
H43A H -0.731590 0.439075 0.958318 0.143 Uiso 0.766(6) 1 calc R U P D 1
H43B H -0.676321 0.433940 0.875055 0.143 Uiso 0.766(6) 1 calc R U P D 1
H43C H -0.758217 0.395811 0.895974 0.143 Uiso 0.766(6) 1 calc R U P D 1
C44 C -0.6358(8) 0.3808(4) 0.9601(7) 0.078(3) Uiso 0.766(6) 1 d D . P D 1
H44A H -0.584385 0.400735 0.983574 0.093 Uiso 0.766(6) 1 calc R U P D 1
H44B H -0.666442 0.362530 1.004535 0.093 Uiso 0.766(6) 1 calc R U P D 1
C45 C -0.5962(7) 0.3435(3) 0.8984(6) 0.064(3) Uiso 0.766(6) 1 d D . P D 1
H45A H -0.648293 0.324842 0.873275 0.076 Uiso 0.766(6) 1 calc R U P D 1
H45B H -0.563929 0.361983 0.855139 0.076 Uiso 0.766(6) 1 calc R U P D 1
C46 C -0.5277(6) 0.3065(3) 0.9372(5) 0.054(2) Uiso 0.766(6) 1 d D . P D 1
H46A H -0.484978 0.325230 0.973139 0.065 Uiso 0.766(6) 1 calc R U P D 1
H46B H -0.563636 0.283370 0.971573 0.065 Uiso 0.766(6) 1 calc R U P D 1
C47 C -0.3159(15) 0.4009(9) 0.7413(10) 0.165(8) Uiso 0.766(6) 1 d D . P D 1
H47A H -0.265149 0.419058 0.715224 0.248 Uiso 0.766(6) 1 calc R U P D 1
H47B H -0.334534 0.372763 0.707204 0.248 Uiso 0.766(6) 1 calc R U P D 1
H47C H -0.369205 0.423135 0.748660 0.248 Uiso 0.766(6) 1 calc R U P D 1
C48 C -0.2832(8) 0.3819(5) 0.8228(7) 0.095(4) Uiso 0.766(6) 1 d D . P D 1
H48A H -0.262855 0.410562 0.855980 0.114 Uiso 0.766(6) 1 calc R U P D 1
H48B H -0.228241 0.360273 0.814593 0.114 Uiso 0.766(6) 1 calc R U P D 1
C49 C -0.3556(8) 0.3529(4) 0.8696(7) 0.083(3) Uiso 0.766(6) 1 d D . P D 1
H49A H -0.402529 0.376961 0.889312 0.099 Uiso 0.766(6) 1 calc R U P D 1
H49B H -0.324480 0.338597 0.917765 0.099 Uiso 0.766(6) 1 calc R U P D 1
C50 C -0.4082(7) 0.3107(4) 0.8264(6) 0.073(3) Uiso 0.766(6) 1 d D . P D 1
H50A H -0.361837 0.290130 0.797576 0.087 Uiso 0.766(6) 1 calc R U P D 1
H50B H -0.449343 0.325787 0.784853 0.087 Uiso 0.766(6) 1 calc R U P D 1
C38A C -0.476(3) 0.2454(13) 0.9576(15) 0.099(14) Uiso 0.234(6) 1 d D . P D 2
H38C H -0.464830 0.268109 1.003886 0.119 Uiso 0.234(6) 1 calc R U P D 2
H38D H -0.539881 0.232325 0.962240 0.119 Uiso 0.234(6) 1 calc R U P D 2
C46A C -0.5612(16) 0.3037(13) 0.875(2) 0.095(13) Uiso 0.234(6) 1 d D . P D 2
H46C H -0.564927 0.321494 0.822989 0.114 Uiso 0.234(6) 1 calc R U P D 2
H46D H -0.612668 0.279272 0.876416 0.114 Uiso 0.234(6) 1 calc R U P D 2
C50A C -0.3747(15) 0.3023(14) 0.878(2) 0.107(15) Uiso 0.234(6) 1 d D . P D 2
H50C H -0.363180 0.318927 0.930910 0.129 Uiso 0.234(6) 1 calc R U P D 2
H50D H -0.323480 0.278556 0.868229 0.129 Uiso 0.234(6) 1 calc R U P D 2
C41A C -0.5341(16) 0.1945(7) 0.8015(14) 0.037(6) Uiso 0.234(6) 1 d D . P D 2
H41C H -0.477253 0.174230 0.793654 0.045 Uiso 0.234(6) 1 calc R U P D 2
H41D H -0.553313 0.188334 0.857958 0.045 Uiso 0.234(6) 1 calc R U P D 2
C45A C -0.576(2) 0.3413(13) 0.943(2) 0.086(12) Uiso 0.234(6) 1 d D . P D 2
H45C H -0.518911 0.361375 0.951010 0.103 Uiso 0.234(6) 1 calc R U P D 2
H45D H -0.588409 0.323394 0.994533 0.103 Uiso 0.234(6) 1 calc R U P D 2
C48A C -0.304(4) 0.3630(16) 0.759(4) 0.22(4) Uiso 0.234(6) 1 d D . P D 2
H48C H -0.320652 0.358251 0.700794 0.266 Uiso 0.234(6) 1 calc R U P D 2
H48D H -0.245159 0.345287 0.769235 0.266 Uiso 0.234(6) 1 calc R U P D 2
C49A C -0.381(2) 0.3405(11) 0.8106(18) 0.058(8) Uiso 0.234(6) 1 d D . P D 2
H49C H -0.412589 0.369436 0.835060 0.069 Uiso 0.234(6) 1 calc R U P D 2
H49D H -0.425879 0.326244 0.771454 0.069 Uiso 0.234(6) 1 calc R U P D 2
C40A C -0.6077(19) 0.1681(11) 0.751(2) 0.074(10) Uiso 0.234(6) 1 d D . P D 2
H40C H -0.626181 0.191783 0.708242 0.089 Uiso 0.234(6) 1 calc R U P D 2
H40D H -0.662458 0.164392 0.786712 0.089 Uiso 0.234(6) 1 calc R U P D 2
C43A C -0.687(3) 0.4126(15) 0.990(2) 0.107(15) Uiso 0.234(6) 1 d D . P D 2
H43D H -0.739943 0.432440 0.970153 0.161 Uiso 0.234(6) 1 calc R U P D 2
H43E H -0.705153 0.394382 1.038254 0.161 Uiso 0.234(6) 1 calc R U P D 2
H43F H -0.634638 0.434626 1.002258 0.161 Uiso 0.234(6) 1 calc R U P D 2
C36A C -0.409(3) 0.1799(13) 1.0496(19) 0.092(13) Uiso 0.234(6) 1 d D . P D 2
H36C H -0.376660 0.202921 1.087349 0.110 Uiso 0.234(6) 1 calc R U P D 2
H36D H -0.473935 0.176293 1.067441 0.110 Uiso 0.234(6) 1 calc R U P D 2
C44A C -0.658(3) 0.3758(15) 0.924(2) 0.102(15) Uiso 0.234(6) 1 d D . P D 2
H44C H -0.642643 0.394892 0.874715 0.123 Uiso 0.234(6) 1 calc R U P D 2
H44D H -0.712913 0.354788 0.910585 0.123 Uiso 0.234(6) 1 calc R U P D 2
C39A C -0.596(3) 0.1180(12) 0.709(3) 0.104(15) Uiso 0.234(6) 1 d D . P D 2
H39D H -0.653506 0.109248 0.680811 0.156 Uiso 0.234(6) 1 calc R U P D 2
H39E H -0.544667 0.120134 0.670399 0.156 Uiso 0.234(6) 1 calc R U P D 2
H39F H -0.581315 0.092463 0.749674 0.156 Uiso 0.234(6) 1 calc R U P D 2
C35A C -0.360(3) 0.1292(13) 1.052(3) 0.101(15) Uiso 0.234(6) 1 d D . P D 2
H35D H -0.362460 0.116103 1.107568 0.151 Uiso 0.234(6) 1 calc R U P D 2
H35E H -0.392669 0.106237 1.015686 0.151 Uiso 0.234(6) 1 calc R U P D 2
H35F H -0.295503 0.132835 1.035572 0.151 Uiso 0.234(6) 1 calc R U P D 2
C42A C -0.498(3) 0.2478(9) 0.8025(11) 0.075(11) Uiso 0.234(6) 1 d D . P D 2
H42C H -0.547691 0.268268 0.776761 0.090 Uiso 0.234(6) 1 calc R U P D 2
H42D H -0.444384 0.248687 0.765625 0.090 Uiso 0.234(6) 1 calc R U P D 2
C37A C -0.407(3) 0.2020(14) 0.964(2) 0.089(14) Uiso 0.234(6) 1 d D . P D 2
H37C H -0.343550 0.213654 0.951366 0.107 Uiso 0.234(6) 1 calc R U P D 2
H37D H -0.424460 0.176000 0.924238 0.107 Uiso 0.234(6) 1 calc R U P D 2
C47A C -0.291(4) 0.4185(16) 0.775(4) 0.123(19) Uiso 0.234(6) 1 d D . P D 2
H47D H -0.241051 0.431357 0.740418 0.185 Uiso 0.234(6) 1 calc R U P D 2
H47E H -0.348719 0.436313 0.763496 0.185 Uiso 0.234(6) 1 calc R U P D 2
H47F H -0.273251 0.423353 0.831914 0.185 Uiso 0.234(6) 1 calc R U P D 2
H14A H 0.082(2) 0.406(4) 1.0029(19) 0.185 Uiso 1 1 d D U . E 2
H16B H -0.160(9) 0.534(2) 0.918(7) 0.185 Uiso 1 1 d D U . F 2
H15A H -0.0676(17) 0.430(4) 1.043(3) 0.185 Uiso 1 1 d D U . G 2
H16A H -0.172(9) 0.484(4) 0.955(5) 0.185 Uiso 1 1 d D U . H 2
H15B H -0.116(7) 0.396(3) 0.988(7) 0.185 Uiso 1 1 d D U . I 2
H14B H 0.082(9) 0.3815(16) 1.076(6) 0.185 Uiso 1 1 d D U . J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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'
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
O2 C1 O1 128.4(6) . . ?
O2 C1 C2 118.6(5) . . ?
O1 C1 C2 112.9(5) . . ?
O3 C2 N1 124.5(5) . . ?
O3 C2 C1 118.3(5) . . ?
N1 C2 C1 117.2(5) . . ?
C4 C3 C8 119.3(6) . . ?
C4 C3 N1 123.2(5) . . ?
C8 C3 N1 117.4(5) . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.3(7) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C6 C5 121.6(6) . . ?
C7 C6 Cl1 119.2(6) . . ?
C5 C6 Cl1 119.2(6) . . ?
C6 C7 C8 119.5(6) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
O5 C9 O4 128.8(5) . . ?
O5 C9 C10 116.9(5) . . ?
O4 C9 C10 114.3(4) . . ?
O6 C10 N2 124.7(5) . . ?
O6 C10 C9 118.7(4) . . ?
N2 C10 C9 116.5(5) . . ?
C16 C11 C12 118.5(5) . . ?
C16 C11 N2 123.2(5) . . ?
C12 C11 N2 118.3(5) . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 Cl2 118.8(5) . . ?
C13 C14 Cl2 121.1(5) . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O8 C17 O7 127.9(6) . . ?
O8 C17 C18 118.4(5) . . ?
O7 C17 C18 113.5(5) . . ?
O9 C18 N3 124.1(5) . . ?
O9 C18 C17 117.8(5) . . ?
N3 C18 C17 118.1(5) . . ?
C24 C19 C20 119.5(6) . . ?
C24 C19 N3 117.5(5) . . ?
C20 C19 N3 122.9(5) . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 Cl3 120.1(5) . . ?
C21 C22 Cl3 118.6(6) . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
O11 C25 O10 128.3(5) . . ?
O11 C25 C26 118.5(4) . . ?
O10 C25 C26 113.2(4) . . ?
O12 C26 N4 124.8(5) . . ?
O12 C26 C25 118.7(4) . . ?
N4 C26 C25 116.5(4) . . ?
C28 C27 C32 119.5(6) . . ?
C28 C27 N4 123.4(5) . . ?
C32 C27 N4 117.1(5) . . ?
C27 C28 C29 119.6(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 Cl4 119.5(5) . . ?
C29 C30 Cl4 119.8(5) . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.1(6) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 N1 C3 125.8(5) . . ?
C2 N1 H1 117.1 . . ?
C3 N1 H1 117.1 . . ?
C10 N2 C11 127.7(5) . . ?
C10 N2 H2 116.1 . . ?
C11 N2 H2 116.1 . . ?
C18 N3 C19 126.8(5) . . ?
C18 N3 H3 116.6 . . ?
C19 N3 H3 116.6 . . ?
C26 N4 C27 127.8(5) . . ?
C26 N4 H4A 116.1 . . ?
C27 N4 H4A 116.1 . . ?
C42A N5 C50A 118(2) . . ?
C42A N5 C46A 88(2) . . ?
C50A N5 C46A 122(2) . . ?
C42A N5 C38A 115(2) . . ?
C50A N5 C38A 109(2) . . ?
C46A N5 C38A 103(2) . . ?
C46 N5 C42 109.8(6) . . ?
C46 N5 C38 108.4(6) . . ?
C42 N5 C38 110.7(7) . . ?
C46 N5 C50 109.4(6) . . ?
C42 N5 C50 112.7(7) . . ?
C38 N5 C50 105.7(6) . . ?
C1 O1 Dy01 121.8(4) . . ?
C2 O3 Dy01 116.1(3) . . ?
C9 O4 Dy01 119.6(3) . . ?
C10 O6 Dy01 116.1(3) . . ?
C17 O7 Dy01 120.3(4) . . ?
C18 O9 Dy01 113.9(3) . . ?
C25 O10 Dy01 121.6(3) . . ?
C26 O12 Dy01 117.7(3) . . ?
S1A O13 Dy01 142.0(12) . . ?
S1 O13 Dy01 134.2(2) . . ?
H14A O14 H14B 87(4) . . ?
H15A O15 H15B 106(5) . . ?
H16B O16 H16A 106(6) . . ?
O13 S1 C34 106.5(3) . . ?
O13 S1 C33 103.6(3) . . ?
C34 S1 C33 97.6(4) . . ?
O13 S1A C34 129(2) . . ?
O13 S1A C33 98.7(15) . . ?
C34 S1A C33 99.4(15) . . ?
O13 Dy01 O4 78.18(13) . . ?
O13 Dy01 O7 74.97(13) . . ?
O4 Dy01 O7 80.51(14) . . ?
O13 Dy01 O1 75.23(13) . . ?
O4 Dy01 O1 90.77(13) . . ?
O7 Dy01 O1 150.07(12) . . ?
O13 Dy01 O10 76.24(13) . . ?
O4 Dy01 O10 154.20(12) . . ?
O7 Dy01 O10 95.97(14) . . ?
O1 Dy01 O10 79.57(13) . . ?
O13 Dy01 O12 134.84(13) . . ?
O4 Dy01 O12 134.15(12) . . ?
O7 Dy01 O12 131.25(13) . . ?
O1 Dy01 O12 74.18(13) . . ?
O10 Dy01 O12 66.18(12) . . ?
O13 Dy01 O6 135.09(13) . . ?
O4 Dy01 O6 66.82(12) . . ?
O7 Dy01 O6 72.35(13) . . ?
O1 Dy01 O6 130.09(12) . . ?
O10 Dy01 O6 136.68(12) . . ?
O12 Dy01 O6 90.06(12) . . ?
O13 Dy01 O3 127.15(14) . . ?
O4 Dy01 O3 69.12(13) . . ?
O7 Dy01 O3 134.67(13) . . ?
O1 Dy01 O3 65.22(12) . . ?
O10 Dy01 O3 125.68(12) . . ?
O12 Dy01 O3 65.23(12) . . ?
O6 Dy01 O3 65.17(12) . . ?
O13 Dy01 O9 123.61(14) . . ?
O4 Dy01 O9 128.71(12) . . ?
O7 Dy01 O9 65.28(13) . . ?
O1 Dy01 O9 136.98(13) . . ?
O10 Dy01 O9 70.22(12) . . ?
O12 Dy01 O9 65.99(13) . . ?
O6 Dy01 O9 67.00(12) . . ?
O3 Dy01 O9 109.23(14) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C36 C37 113.0(8) . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 111.1(7) . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 N5 116.8(6) . . ?
C37 C38 H38A 108.1 . . ?
N5 C38 H38A 108.1 . . ?
C37 C38 H38B 108.1 . . ?
N5 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C41 116.7(11) . . ?
C39 C40 H40A 108.1 . . ?
C41 C40 H40A 108.1 . . ?
C39 C40 H40B 108.1 . . ?
C41 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C40 C41 C42 113.1(9) . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
N5 C42 C41 111.2(8) . . ?
N5 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
N5 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C43 110.3(9) . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 112.6(7) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
N5 C46 C45 116.5(6) . . ?
N5 C46 H46A 108.2 . . ?
C45 C46 H46A 108.2 . . ?
N5 C46 H46B 108.2 . . ?
C45 C46 H46B 108.2 . . ?
H46A C46 H46B 107.3 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 C49 114.7(12) . . ?
C47 C48 H48A 108.6 . . ?
C49 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
C49 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49 C50 118.6(9) . . ?
C48 C49 H49A 107.7 . . ?
C50 C49 H49A 107.7 . . ?
C48 C49 H49B 107.7 . . ?
C50 C49 H49B 107.7 . . ?
H49A C49 H49B 107.1 . . ?
C49 C50 N5 117.7(7) . . ?
C49 C50 H50A 107.9 . . ?
N5 C50 H50A 107.9 . . ?
C49 C50 H50B 107.9 . . ?
N5 C50 H50B 107.9 . . ?
H50A C50 H50B 107.2 . . ?
C37A C38A N5 114.4(18) . . ?
C37A C38A H38C 108.7 . . ?
N5 C38A H38C 108.7 . . ?
C37A C38A H38D 108.7 . . ?
N5 C38A H38D 108.7 . . ?
H38C C38A H38D 107.6 . . ?
C45A C46A N5 115.2(18) . . ?
C45A C46A H46C 108.5 . . ?
N5 C46A H46C 108.5 . . ?
C45A C46A H46D 108.5 . . ?
N5 C46A H46D 108.5 . . ?
H46C C46A H46D 107.5 . . ?
C49A C50A N5 106.1(16) . . ?
C49A C50A H50C 110.5 . . ?
N5 C50A H50C 110.5 . . ?
C49A C50A H50D 110.5 . . ?
N5 C50A H50D 110.5 . . ?
H50C C50A H50D 108.7 . . ?
C40A C41A C42A 133(2) . . ?
C40A C41A H41C 104.0 . . ?
C42A C41A H41C 104.0 . . ?
C40A C41A H41D 104.0 . . ?
C42A C41A H41D 104.0 . . ?
H41C C41A H41D 105.5 . . ?
C46A C45A C44A 111(2) . . ?
C46A C45A H45C 109.5 . . ?
C44A C45A H45C 109.5 . . ?
C46A C45A H45D 109.5 . . ?
C44A C45A H45D 109.5 . . ?
H45C C45A H45D 108.1 . . ?
C49A C48A C47A 112(3) . . ?
C49A C48A H48C 109.2 . . ?
C47A C48A H48C 109.2 . . ?
C49A C48A H48D 109.1 . . ?
C47A C48A H48D 109.1 . . ?
H48C C48A H48D 107.9 . . ?
C50A C49A C48A 130(3) . . ?
C50A C49A H49C 104.7 . . ?
C48A C49A H49C 104.7 . . ?
C50A C49A H49D 104.7 . . ?
C48A C49A H49D 104.7 . . ?
H49C C49A H49D 105.7 . . ?
C41A C40A C39A 126(3) . . ?
C41A C40A H40C 105.9 . . ?
C39A C40A H40C 105.9 . . ?
C41A C40A H40D 105.9 . . ?
C39A C40A H40D 105.9 . . ?
H40C C40A H40D 106.2 . . ?
C44A C43A H43D 109.5 . . ?
C44A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C44A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C35A C36A C37A 111(2) . . ?
C35A C36A H36C 109.4 . . ?
C37A C36A H36C 109.4 . . ?
C35A C36A H36D 109.4 . . ?
C37A C36A H36D 109.4 . . ?
H36C C36A H36D 108.0 . . ?
C43A C44A C45A 117(3) . . ?
C43A C44A H44C 108.0 . . ?
C45A C44A H44C 108.0 . . ?
C43A C44A H44D 108.0 . . ?
C45A C44A H44D 108.0 . . ?
H44C C44A H44D 107.3 . . ?
C40A C39A H39D 109.5 . . ?
C40A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C40A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C36A C35A H35D 109.5 . . ?
C36A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C36A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C41A C42A N5 124.1(16) . . ?
C41A C42A H42C 106.3 . . ?
N5 C42A H42C 106.3 . . ?
C41A C42A H42D 106.3 . . ?
N5 C42A H42D 106.3 . . ?
H42C C42A H42D 106.4 . . ?
C38A C37A C36A 110(2) . . ?
C38A C37A H37C 109.6 . . ?
C36A C37A H37C 109.6 . . ?
C38A C37A H37D 109.6 . . ?
C36A C37A H37D 109.6 . . ?
H37C C37A H37D 108.1 . . ?
C48A C47A H47D 109.5 . . ?
C48A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C48A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 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
C1 O2 1.218(7) . ?
C1 O1 1.246(7) . ?
C1 C2 1.551(8) . ?
C2 O3 1.221(6) . ?
C2 N1 1.335(7) . ?
C3 C4 1.387(8) . ?
C3 C8 1.390(8) . ?
C3 N1 1.425(7) . ?
C4 C5 1.376(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.363(10) . ?
C6 Cl1 1.745(7) . ?
C7 C8 1.388(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O5 1.242(6) . ?
C9 O4 1.257(6) . ?
C9 C10 1.545(7) . ?
C10 O6 1.236(6) . ?
C10 N2 1.326(6) . ?
C11 C16 1.390(8) . ?
C11 C12 1.392(8) . ?
C11 N2 1.422(7) . ?
C12 C13 1.375(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(9) . ?
C14 Cl2 1.740(7) . ?
C15 C16 1.380(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O8 1.234(8) . ?
C17 O7 1.240(7) . ?
C17 C18 1.549(8) . ?
C18 O9 1.229(6) . ?
C18 N3 1.336(7) . ?
C19 C24 1.388(8) . ?
C19 C20 1.392(8) . ?
C19 N3 1.415(7) . ?
C20 C21 1.382(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(10) . ?
C22 Cl3 1.740(7) . ?
C23 C24 1.379(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O11 1.229(6) . ?
C25 O10 1.254(6) . ?
C25 C26 1.555(7) . ?
C26 O12 1.231(6) . ?
C26 N4 1.339(6) . ?
C27 C28 1.382(8) . ?
C27 C32 1.385(8) . ?
C27 N4 1.407(7) . ?
C28 C29 1.385(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.363(9) . ?
C30 Cl4 1.743(6) . ?
C31 C32 1.383(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 S1 1.783(7) . ?
C33 S1A 1.97(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 S1A 1.50(3) . ?
C34 S1 1.757(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
N3 H3 0.8600 . ?
N4 H4A 0.8600 . ?
N5 C42A 1.496(8) . ?
N5 C50A 1.498(8) . ?
N5 C46A 1.502(8) . ?
N5 C46 1.504(6) . ?
N5 C38A 1.504(8) . ?
N5 C42 1.506(7) . ?
N5 C38 1.510(6) . ?
N5 C50 1.523(7) . ?
O1 Dy01 2.390(4) . ?
O3 Dy01 2.468(4) . ?
O4 Dy01 2.373(3) . ?
O6 Dy01 2.462(3) . ?
O7 Dy01 2.382(4) . ?
O9 Dy01 2.475(4) . ?
O10 Dy01 2.391(3) . ?
O12 Dy01 2.453(3) . ?
O13 S1A 1.41(3) . ?
O13 S1 1.515(4) . ?
O13 Dy01 2.320(4) . ?
O14 H14A 1.043(16) . ?
O14 H14B 0.90(3) . ?
O15 H15A 0.90(3) . ?
O15 H15B 0.90(3) . ?
O16 H16B 0.91(3) . ?
O16 H16A 0.91(3) . ?
C35 C36 1.503(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.508(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.503(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.478(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.508(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.516(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.513(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.511(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.506(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.484(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.485(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.507(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C38A C37A 1.501(8) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C46A C45A 1.500(8) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C50A C49A 1.492(8) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C41A C40A 1.486(8) . ?
C41A C42A 1.493(8) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C45A C44A 1.502(8) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C48A C49A 1.493(8) . ?
C48A C47A 1.500(8) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C40A C39A 1.494(8) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C43A C44A 1.499(8) . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C36A C35A 1.499(8) . ?
C36A C37A 1.504(8) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O14 H14B^b O1 0.90(3) 2.25(9) 2.878(6) 126(8) . yes
O14 H14A^b O13 1.043(16) 2.415(10) 3.396(6) 156(3) . yes
O15 H15B^b O10 0.90(3) 1.98(6) 2.837(6) 158(12) . yes
O15 H15B^b O13 0.90(3) 2.87(10) 3.447(7) 123(9) . yes
O16 H16A^b O15 0.91(3) 2.00(5) 2.867(9) 158(12) . yes
O16 H16B^b O14 0.91(3) 1.83(5) 2.716(10) 165(13) 3_567 yes
N1 H1 O8 0.86 1.94 2.766(6) 160.1 4_666 yes
N2 H2 O11 0.86 2.08 2.892(6) 156.7 4_665 yes
N3 H3 O2 0.86 1.94 2.781(6) 164.3 4_565 yes
N4 H4A O5 0.86 2.01 2.824(6) 157.6 4_566 yes
