#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705817.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_7705817
loop_
_publ_author_name
'Zhang, Sheng'
'Shen, Nan'
'Zhang, Jiangwei'
'Xu, Fang'
'Zhang, Jin'
'Tang, Jiamin'
'Hu, Dengwei'
'Yin, Bing'
'Chen, Sanping'
_publ_section_title
;
 Solvent responses and substituent effects upon magnetic properties of
 mononuclear DyIII compounds.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              624
_journal_page_last               637
_journal_paper_doi               10.1039/d0dt03477k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C49 H47 Dy N4 O8'
_chemical_formula_sum            'C49 H47 Dy N4 O8'
_chemical_formula_weight         982.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-23 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.130(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.8697(5)
_cell_length_b                   10.4652(2)
_cell_length_c                   32.2150(5)
_cell_measurement_reflns_used    12732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.5930
_cell_measurement_theta_min      2.9680
_cell_volume                     9727.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  20.00   1.00    0.35    --  -48.45  94.00 -49.00   99
  2  ω    -14.00  12.00   1.00    0.35    --   48.45 -94.00-160.00   26
  3  ω     51.00  77.00   1.00    0.35    --   48.45 -94.00-160.00   26
  4  ω    -83.00 -15.00   1.00    1.70    --  -86.25  94.00 -49.00   68
  5  ω   -144.00-119.00   1.00    1.70    --  -86.25 -94.00-160.00   25
  6  ω     65.00 108.00   1.00    1.70    --  106.49 -94.00-160.00   43
  7  ω   -119.00 -70.00   1.00    0.35    --  -48.45-125.00   0.00   49
  8  ω    -63.00  12.00   1.00    0.35    --  -48.45  57.00-150.00   75
  9  ω    -99.00 -13.00   1.00    1.70    --  -86.25  19.00 -30.00   86
 10  ω     34.00 120.00   1.00    1.70    --  106.49 -57.00-180.00   86
 11  ω     84.00 178.00   1.00    1.70    --  106.49  77.00 -60.00   94
 12  ω     95.00 178.00   1.00    1.70    --  106.49  19.00  60.00   83
 13  ω    116.00 141.00   1.00    1.70    --  106.49  94.00 -49.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0323163000
_diffrn_orient_matrix_UB_12      -0.0359696000
_diffrn_orient_matrix_UB_13      0.0226854000
_diffrn_orient_matrix_UB_21      -0.0083284000
_diffrn_orient_matrix_UB_22      -0.1320200000
_diffrn_orient_matrix_UB_23      -0.0232976000
_diffrn_orient_matrix_UB_31      0.0416755000
_diffrn_orient_matrix_UB_32      -0.0540698000
_diffrn_orient_matrix_UB_33      0.0416466000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            25906
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.030
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0585P)²+15.4329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7215
_reflns_number_total             8564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03477k2.cif
_cod_data_source_block           zs1
_cod_depositor_comments
'Adding full bibliography for 7705816--7705819.cif.'
_cod_database_code               7705817
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         DyCNO
_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_max   0.723
_shelx_estimated_absorpt_t_min   0.582
_reflns_odcompleteness_completeness 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C21(H21A,H21B), C24(H24A,H24B), C26(H26A,H26B),
 C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C10(H10), C11(H11), C14(H14), C20(H20), C23(H23), C25(H25),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.679
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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 0.61219(2) 0.34015(2) 0.64139(2) 0.04226(9) Uani 1 1 d . . . . .
O1 O 0.67318(9) 0.2522(3) 0.69913(9) 0.0471(6) Uani 1 1 d . . . . .
O2 O 0.61352(10) 0.1399(3) 0.61145(10) 0.0515(7) Uani 1 1 d . . . . .
O3 O 0.54986(10) 0.2237(3) 0.64103(11) 0.0581(8) Uani 1 1 d . . . . .
O4 O 0.55342(9) 0.4849(3) 0.61477(9) 0.0528(7) Uani 1 1 d . . . . .
O5 O 0.67559(13) -0.0837(4) 0.76293(12) 0.0727(9) Uani 1 1 d . . . . .
O6 O 0.64552(14) -0.3148(4) 0.50250(14) 0.0812(11) Uani 1 1 d . . . . .
O7 O 0.43921(14) 0.5060(5) 0.63978(16) 0.0972(13) Uani 1 1 d . . . . .
O8 O 0.35329(14) 0.0374(5) 0.62171(18) 0.1064(16) Uani 1 1 d . . . . .
N1 N 0.61135(11) 0.4314(3) 0.71381(11) 0.0459(7) Uani 1 1 d . . . . .
N2 N 0.65263(11) 0.5686(3) 0.66338(10) 0.0450(7) Uani 1 1 d . . . . .
N3 N 0.68238(11) 0.3585(3) 0.61779(11) 0.0460(8) Uani 1 1 d . . . . .
N4 N 0.59063(12) 0.3559(4) 0.55527(11) 0.0510(8) Uani 1 1 d . . . . .
C1 C 0.66686(14) 0.5906(4) 0.71242(13) 0.0495(10) Uani 1 1 d . . . . .
H1A H 0.6715 0.6816 0.7184 0.059 Uiso 1 1 calc R . . . .
H1B H 0.6964 0.5488 0.7294 0.059 Uiso 1 1 calc R . . . .
C2 C 0.58348(14) 0.0559(4) 0.59018(13) 0.0451(9) Uani 1 1 d . . . . .
C3 C 0.59757(13) -0.0431(4) 0.56588(12) 0.0451(9) Uani 1 1 d . . . . .
C4 C 0.67445(15) 0.0149(5) 0.74203(15) 0.0552(10) Uani 1 1 d . . . . .
H4 H 0.6556 0.0808 0.7437 0.066 Uiso 1 1 calc R . . . .
C5 C 0.50911(15) 0.6008(5) 0.64628(14) 0.0536(10) Uani 1 1 d . . . . .
C6 C 0.70026(13) 0.0366(4) 0.71480(13) 0.0464(9) Uani 1 1 d . . . . .
C7 C 0.63287(14) 0.5433(4) 0.73012(13) 0.0492(10) Uani 1 1 d . . . . .
C8 C 0.53958(14) 0.0512(4) 0.59045(15) 0.0533(10) Uani 1 1 d . . . . .
H8 H 0.5185 -0.0093 0.5721 0.064 Uiso 1 1 calc R . . . .
C9 C 0.75296(13) -0.0453(4) 0.68453(14) 0.0499(10) Uani 1 1 d . . . . .
C10 C 0.75112(14) 0.0745(5) 0.66490(14) 0.0533(10) Uani 1 1 d . . . . .
H10 H 0.7682 0.0875 0.6479 0.064 Uiso 1 1 calc R . . . .
C11 C 0.72775(13) -0.0626(4) 0.70982(14) 0.0508(10) Uani 1 1 d . . . . .
H11 H 0.7289 -0.1410 0.7238 0.061 Uiso 1 1 calc R . . . .
C12 C 0.54718(14) 0.5876(4) 0.63502(13) 0.0490(10) Uani 1 1 d . . . . .
C13 C 0.61981(16) 0.6731(4) 0.63561(15) 0.0552(11) Uani 1 1 d . . . . .
H13A H 0.6366 0.7533 0.6414 0.066 Uiso 1 1 calc R . . . .
H13B H 0.6089 0.6536 0.6033 0.066 Uiso 1 1 calc R . . . .
C14 C 0.54642(16) 0.3697(5) 0.52531(15) 0.0588(11) Uani 1 1 d . . . . .
H14 H 0.5255 0.4015 0.5359 0.071 Uiso 1 1 calc R . . . .
C15 C 0.72521(14) 0.1747(4) 0.66942(14) 0.0488(10) Uani 1 1 d . . . . .
C16 C 0.69835(13) 0.1573(4) 0.69511(13) 0.0450(9) Uani 1 1 d . . . . .
C17 C 0.47931(14) 0.1089(4) 0.61757(16) 0.0520(10) Uani 1 1 d . . . . .
C18 C 0.62081(16) 0.3137(4) 0.53995(14) 0.0502(10) Uani 1 1 d . . . . .
C19 C 0.57915(16) 0.6883(4) 0.64649(14) 0.0541(11) Uani 1 1 d . . . . .
C20 C 0.62682(17) 0.6096(5) 0.76484(15) 0.0606(11) Uani 1 1 d . . . . .
H20 H 0.6414 0.6876 0.7753 0.073 Uiso 1 1 calc R . . . .
C21 C 0.68769(15) 0.4966(4) 0.61114(14) 0.0528(10) Uani 1 1 d . . . . .
H21A H 0.6605 0.5267 0.5849 0.063 Uiso 1 1 calc R . . . .
H21B H 0.7144 0.5091 0.6045 0.063 Uiso 1 1 calc R . . . .
C22 C 0.52592(15) 0.1314(4) 0.61654(15) 0.0505(10) Uani 1 1 d . . . . .
C23 C 0.44625(17) 0.0272(6) 0.5866(2) 0.0758(16) Uani 1 1 d . . . . .
H23 H 0.4522 -0.0141 0.5641 0.091 Uiso 1 1 calc R . . . .
C24 C 0.72739(14) 0.3065(5) 0.65180(16) 0.0562(11) Uani 1 1 d . . . . .
H24A H 0.7398 0.3645 0.6777 0.067 Uiso 1 1 calc R . . . .
H24B H 0.7490 0.3050 0.6378 0.067 Uiso 1 1 calc R . . . .
C25 C 0.47443(18) 0.5033(6) 0.63401(17) 0.0711(13) Uani 1 1 d . . . . .
H25 H 0.4794 0.4303 0.6202 0.085 Uiso 1 1 calc R . . . .
C26 C 0.69380(15) 0.5747(5) 0.65286(15) 0.0532(10) Uani 1 1 d . . . . .
H26A H 0.7207 0.5437 0.6791 0.064 Uiso 1 1 calc R . . . .
H26B H 0.6995 0.6631 0.6478 0.064 Uiso 1 1 calc R . . . .
C27 C 0.78277(17) -0.1515(5) 0.67959(19) 0.0648(12) Uani 1 1 d . . . . .
H27A H 0.7657 -0.1970 0.6516 0.097 Uiso 1 1 calc GR . . . .
H27B H 0.7913 -0.2091 0.7051 0.097 Uiso 1 1 calc GR . . . .
H27C H 0.8102 -0.1156 0.6790 0.097 Uiso 1 1 calc GR . . . .
C28 C 0.62761(17) -0.2268(5) 0.52168(15) 0.0577(11) Uani 1 1 d . . . . .
C29 C 0.53023(19) 0.3390(5) 0.47942(16) 0.0678(14) Uani 1 1 d . . . . .
H29 H 0.4991 0.3496 0.4596 0.081 Uiso 1 1 calc R . . . .
C30 C 0.60755(19) 0.2804(5) 0.49400(15) 0.0640(12) Uani 1 1 d . . . . .
H30 H 0.6292 0.2510 0.4840 0.077 Uiso 1 1 calc R . . . .
C31 C 0.64465(14) -0.0637(4) 0.57792(14) 0.0514(10) Uani 1 1 d . . . . .
H31 H 0.6666 -0.0150 0.6012 0.062 Uiso 1 1 calc R . . . .
C32 C 0.57431(18) 0.7932(5) 0.66924(16) 0.0632(12) Uani 1 1 d . . . . .
H32 H 0.5957 0.8591 0.6757 0.076 Uiso 1 1 calc R . . . .
C33 C 0.57794(18) 0.4429(5) 0.76683(17) 0.0664(13) Uani 1 1 d . . . . .
H33 H 0.5593 0.4055 0.7792 0.080 Uiso 1 1 calc R . . . .
C34 C 0.56594(16) -0.1197(5) 0.53080(16) 0.0594(11) Uani 1 1 d . . . . .
H34 H 0.5343 -0.1094 0.5222 0.071 Uiso 1 1 calc R . . . .
C35 C 0.50585(18) 0.7107(5) 0.67061(16) 0.0660(13) Uani 1 1 d . . . . .
H35 H 0.4809 0.7186 0.6782 0.079 Uiso 1 1 calc R . . . .
C36 C 0.5610(2) 0.2927(5) 0.46380(16) 0.0704(14) Uani 1 1 d . . . . .
H36 H 0.5509 0.2696 0.4332 0.085 Uiso 1 1 calc R . . . .
C37 C 0.58455(16) 0.3834(5) 0.73218(15) 0.0568(11) Uani 1 1 d . . . . .
H37 H 0.5696 0.3061 0.7211 0.068 Uiso 1 1 calc R . . . .
C38 C 0.65905(16) -0.1537(4) 0.55625(16) 0.0576(11) Uani 1 1 d . . . . .
H38 H 0.6906 -0.1657 0.5650 0.069 Uiso 1 1 calc R . . . .
C39 C 0.66995(15) 0.2902(5) 0.57407(14) 0.0528(10) Uani 1 1 d . . . . .
H39A H 0.6744 0.1993 0.5802 0.063 Uiso 1 1 calc R . . . .
H39B H 0.6907 0.3169 0.5608 0.063 Uiso 1 1 calc R . . . .
C40 C 0.5387(2) 0.8061(5) 0.68332(17) 0.0686(13) Uani 1 1 d . . . . .
C41 C 0.4046(2) 0.0075(6) 0.5894(2) 0.0902(19) Uani 1 1 d . . . . .
H41 H 0.3825 -0.0457 0.5682 0.108 Uiso 1 1 calc R . . . .
C42 C 0.5990(2) 0.5576(6) 0.78312(18) 0.0733(14) Uani 1 1 d . . . . .
H42 H 0.5945 0.5998 0.8063 0.088 Uiso 1 1 calc R . . . .
C43 C 0.58085(17) -0.2098(5) 0.50889(16) 0.0626(12) Uani 1 1 d . . . . .
H43 H 0.5594 -0.2591 0.4855 0.075 Uiso 1 1 calc R . . . .
C44 C 0.46866(18) 0.1710(5) 0.6491(2) 0.0682(13) Uani 1 1 d . . . . .
H44 H 0.4897 0.2291 0.6690 0.082 Uiso 1 1 calc R . . . .
C45 C 0.39543(17) 0.0646(6) 0.6225(2) 0.0739(15) Uani 1 1 d . . . . .
C46 C 0.4268(2) 0.1491(6) 0.6522(2) 0.0765(15) Uani 1 1 d . . . . .
H46 H 0.4203 0.1913 0.6742 0.092 Uiso 1 1 calc R . . . .
C47 C 0.5382(3) 0.9141(6) 0.7143(2) 0.097(2) Uani 1 1 d . . . . .
H47A H 0.5524 0.8860 0.7457 0.145 Uiso 1 1 calc GR . . . .
H47B H 0.5067 0.9391 0.7065 0.145 Uiso 1 1 calc GR . . . .
H47C H 0.5551 0.9856 0.7105 0.145 Uiso 1 1 calc GR . . . .
C48 C 0.6144(2) -0.3823(7) 0.4628(2) 0.098(2) Uani 1 1 d . . . . .
H48A H 0.5984 -0.3226 0.4386 0.147 Uiso 1 1 calc GR . . . .
H48B H 0.5922 -0.4282 0.4701 0.147 Uiso 1 1 calc GR . . . .
H48C H 0.6315 -0.4413 0.4532 0.147 Uiso 1 1 calc GR . . . .
C49 C 0.3439(3) 0.0848(10) 0.6577(3) 0.132(3) Uani 1 1 d . . . . .
H49A H 0.3442 0.1765 0.6573 0.198 Uiso 1 1 calc GR . . . .
H49B H 0.3671 0.0548 0.6865 0.198 Uiso 1 1 calc GR . . . .
H49C H 0.3139 0.0555 0.6540 0.198 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 79.10(10) . . ?
O1 Dy1 O3 103.11(11) . . ?
O1 Dy1 O4 150.72(10) . . ?
O1 Dy1 N1 74.62(10) . . ?
O1 Dy1 N2 89.83(10) . . ?
O1 Dy1 N3 74.23(10) . . ?
O1 Dy1 N4 131.62(11) . . ?
O2 Dy1 O3 71.95(10) . . ?
O2 Dy1 N1 137.28(11) . . ?
O2 Dy1 N2 146.15(10) . . ?
O2 Dy1 N3 77.27(10) . . ?
O2 Dy1 N4 69.59(11) . . ?
O3 Dy1 N1 81.90(11) . . ?
O3 Dy1 N2 141.89(11) . . ?
O3 Dy1 N3 148.99(11) . . ?
O3 Dy1 N4 101.08(11) . . ?
O4 Dy1 O2 127.14(10) . . ?
O4 Dy1 O3 77.45(12) . . ?
O4 Dy1 N1 76.53(10) . . ?
O4 Dy1 N2 74.36(10) . . ?
O4 Dy1 N3 120.14(11) . . ?
O4 Dy1 N4 75.51(11) . . ?
N1 Dy1 N2 67.04(11) . . ?
N1 Dy1 N3 125.17(10) . . ?
N1 Dy1 N4 150.45(11) . . ?
N3 Dy1 N2 68.92(11) . . ?
N4 Dy1 N2 96.14(11) . . ?
N4 Dy1 N3 63.72(11) . . ?
C16 O1 Dy1 125.3(2) . . ?
C2 O2 Dy1 135.3(3) . . ?
C22 O3 Dy1 133.3(3) . . ?
C12 O4 Dy1 129.1(2) . . ?
C28 O6 C48 118.3(4) . . ?
C45 O8 C49 117.7(5) . . ?
C7 N1 Dy1 119.0(3) . . ?
C37 N1 Dy1 122.0(3) . . ?
C37 N1 C7 118.2(4) . . ?
C1 N2 Dy1 108.7(2) . . ?
C1 N2 C13 110.1(3) . . ?
C1 N2 C26 109.8(3) . . ?
C13 N2 Dy1 110.8(2) . . ?
C26 N2 Dy1 110.5(3) . . ?
C26 N2 C13 106.8(3) . . ?
C21 N3 Dy1 105.9(2) . . ?
C21 N3 C24 109.2(3) . . ?
C24 N3 Dy1 115.3(2) . . ?
C39 N3 Dy1 108.7(2) . . ?
C39 N3 C21 109.6(3) . . ?
C39 N3 C24 108.0(3) . . ?
C14 N4 Dy1 120.3(3) . . ?
C18 N4 Dy1 118.5(3) . . ?
C18 N4 C14 118.4(4) . . ?
N2 C1 C7 114.4(3) . . ?
O2 C2 C3 116.3(4) . . ?
O2 C2 C8 123.2(4) . . ?
C8 C2 C3 120.4(4) . . ?
C31 C3 C2 119.5(3) . . ?
C31 C3 C34 117.0(4) . . ?
C34 C3 C2 123.4(4) . . ?
O5 C4 C6 124.9(4) . . ?
C12 C5 C25 120.4(5) . . ?
C12 C5 C35 119.5(4) . . ?
C35 C5 C25 120.1(5) . . ?
C11 C6 C4 119.4(4) . . ?
C16 C6 C4 119.2(4) . . ?
C16 C6 C11 121.4(4) . . ?
N1 C7 C1 117.9(4) . . ?
N1 C7 C20 121.6(4) . . ?
C20 C7 C1 120.4(4) . . ?
C22 C8 C2 123.7(4) . . ?
C10 C9 C27 121.3(4) . . ?
C11 C9 C10 117.7(4) . . ?
C11 C9 C27 121.0(4) . . ?
C15 C10 C9 123.1(4) . . ?
C9 C11 C6 121.1(4) . . ?
O4 C12 C5 122.3(4) . . ?
O4 C12 C19 119.9(4) . . ?
C19 C12 C5 117.8(4) . . ?
C19 C13 N2 113.0(4) . . ?
N4 C14 C29 123.3(5) . . ?
C10 C15 C16 119.7(4) . . ?
C10 C15 C24 122.1(4) . . ?
C16 C15 C24 118.0(4) . . ?
O1 C16 C6 123.1(4) . . ?
O1 C16 C15 120.0(4) . . ?
C6 C16 C15 117.0(4) . . ?
C23 C17 C22 121.9(4) . . ?
C44 C17 C22 119.8(4) . . ?
C44 C17 C23 118.3(4) . . ?
N4 C18 C30 122.3(4) . . ?
N4 C18 C39 118.4(4) . . ?
C30 C18 C39 119.1(4) . . ?
C12 C19 C13 117.8(4) . . ?
C32 C19 C12 120.7(5) . . ?
C32 C19 C13 121.4(5) . . ?
C42 C20 C7 118.8(5) . . ?
N3 C21 C26 112.2(3) . . ?
O3 C22 C8 125.2(4) . . ?
O3 C22 C17 116.0(4) . . ?
C8 C22 C17 118.8(4) . . ?
C41 C23 C17 120.0(5) . . ?
N3 C24 C15 115.4(3) . . ?
O7 C25 C5 126.6(6) . . ?
N2 C26 C21 112.7(3) . . ?
O6 C28 C38 116.3(4) . . ?
O6 C28 C43 124.0(4) . . ?
C38 C28 C43 119.6(4) . . ?
C36 C29 C14 118.4(5) . . ?
C36 C30 C18 118.0(5) . . ?
C38 C31 C3 121.3(4) . . ?
C19 C32 C40 123.1(5) . . ?
C42 C33 C37 119.4(5) . . ?
C43 C34 C3 121.2(4) . . ?
C40 C35 C5 121.7(5) . . ?
C29 C36 C30 119.6(4) . . ?
N1 C37 C33 122.8(5) . . ?
C31 C38 C28 120.9(4) . . ?
N3 C39 C18 113.1(4) . . ?
C32 C40 C47 121.7(6) . . ?
C35 C40 C32 117.0(5) . . ?
C35 C40 C47 121.1(6) . . ?
C45 C41 C23 121.2(5) . . ?
C33 C42 C20 119.1(5) . . ?
C34 C43 C28 120.0(4) . . ?
C17 C44 C46 121.4(5) . . ?
O8 C45 C46 124.5(5) . . ?
C41 C45 O8 115.7(5) . . ?
C41 C45 C46 119.6(5) . . ?
C45 C46 C44 119.4(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 2.239(3) . ?
Dy1 O2 2.315(3) . ?
Dy1 O3 2.326(3) . ?
Dy1 O4 2.275(3) . ?
Dy1 N1 2.531(3) . ?
Dy1 N2 2.666(3) . ?
Dy1 N3 2.658(3) . ?
Dy1 N4 2.565(3) . ?
O1 C16 1.317(5) . ?
O2 C2 1.266(5) . ?
O3 C22 1.275(5) . ?
O4 C12 1.315(5) . ?
O5 C4 1.223(6) . ?
O6 C28 1.362(6) . ?
O6 C48 1.428(7) . ?
O7 C25 1.213(6) . ?
O8 C45 1.363(6) . ?
O8 C49 1.407(8) . ?
N1 C7 1.346(6) . ?
N1 C37 1.327(6) . ?
N2 C1 1.465(5) . ?
N2 C13 1.514(5) . ?
N2 C26 1.489(5) . ?
N3 C21 1.481(5) . ?
N3 C24 1.490(5) . ?
N3 C39 1.476(5) . ?
N4 C14 1.335(6) . ?
N4 C18 1.330(6) . ?
C1 C7 1.506(6) . ?
C2 C3 1.479(6) . ?
C2 C8 1.404(6) . ?
C3 C31 1.398(6) . ?
C3 C34 1.403(6) . ?
C4 C6 1.453(6) . ?
C5 C12 1.413(6) . ?
C5 C25 1.432(7) . ?
C5 C35 1.420(7) . ?
C6 C11 1.411(6) . ?
C6 C16 1.403(6) . ?
C7 C20 1.397(6) . ?
C8 C22 1.383(6) . ?
C9 C10 1.394(6) . ?
C9 C11 1.378(6) . ?
C9 C27 1.514(6) . ?
C10 C15 1.380(6) . ?
C12 C19 1.402(7) . ?
C13 C19 1.488(7) . ?
C14 C29 1.381(7) . ?
C15 C16 1.433(6) . ?
C15 C24 1.505(6) . ?
C17 C22 1.518(6) . ?
C17 C23 1.394(7) . ?
C17 C44 1.366(7) . ?
C18 C30 1.400(6) . ?
C18 C39 1.503(6) . ?
C19 C32 1.365(7) . ?
C20 C42 1.368(7) . ?
C21 C26 1.513(6) . ?
C23 C41 1.382(7) . ?
C28 C38 1.372(7) . ?
C28 C43 1.379(7) . ?
C29 C36 1.368(8) . ?
C30 C36 1.391(7) . ?
C31 C38 1.363(6) . ?
C32 C40 1.395(8) . ?
C33 C37 1.370(7) . ?
C33 C42 1.367(8) . ?
C34 C43 1.378(7) . ?
C35 C40 1.378(8) . ?
C40 C47 1.513(8) . ?
C41 C45 1.358(8) . ?
C44 C46 1.397(7) . ?
C45 C46 1.374(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168343671
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.312 0.250 19.2 0.9 ?
2 0.000 0.688 0.750 19.2 0.8 ?
3 0.250 -0.192 1.000 438.8 101.6 ?
4 0.250 -0.032 0.500 438.8 101.6 ?
5 0.500 0.188 0.750 19.2 0.8 ?
6 0.500 0.812 0.250 19.2 0.9 ?
7 0.750 -0.532 0.500 438.8 101.6 ?
8 0.750 -0.692 1.000 438.8 101.6 ?
