#------------------------------------------------------------------------------
#$Date: 2021-12-21 01:57:02 +0200 (Tue, 21 Dec 2021) $
#$Revision: 271550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709123.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_7709123
loop_
_publ_author_name
'Yang, Hui'
'Liu, Shan-Shan'
'Meng, Yin-Shan'
'Zhang, Yi-Quan'
'Pu, Lin'
'Wang, Xincheng'
'Lin, Shijing'
_publ_section_title
;
 Four mononuclear dysprosium complexes with neutral Schiff-base ligands:
 syntheses, crystal structures and slow magnetic relaxation behavior
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03701C
_journal_year                    2022
_chemical_formula_moiety         'C51 H36 Dy I3 N6 O12'
_chemical_formula_sum            'C51 H36 Dy I3 N6 O12'
_chemical_formula_weight         1468.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-17 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.048(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6705(5)
_cell_length_b                   19.3672(5)
_cell_length_c                   17.5330(7)
_cell_measurement_reflns_used    10237
_cell_measurement_temperature    285(16)
_cell_measurement_theta_max      71.6430
_cell_measurement_theta_min      5.0770
_cell_volume                     5085.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      285(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9767
_diffrn_measured_fraction_theta_max 0.9767
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -17.00   1.00    4.22    --  -36.29 -38.00 -90.00   88
  2  ω   -104.00 -20.00   1.00    4.22    --  -36.29 -57.00   0.00   84
  3  ω    -53.00  31.00   1.00    4.22    --  -36.29  57.00 120.00   84
  4  ω    -35.00  63.00   1.00    4.22    --   36.29 -23.00 169.00   98
  5  ω    -31.00  53.00   1.00    4.22    --   36.29 -57.00  90.00   84
  6  ω     68.00 177.00   1.00   16.90    --  106.21  15.00  60.00  109
  7  ω     36.00 128.00   1.00   16.90    --  106.21 -30.00 150.00   92
  8  ω     89.00 175.00   1.00   16.90    --  106.21  45.00 -60.00   86
  9  ω     37.00 109.00   1.00   16.90    --  106.21 -94.00-180.00   72
 10  ω     37.00 109.00   1.00   16.90    --  106.21 -94.00  90.00   72
 11  ω     39.00 124.00   1.00   16.90    --  106.21 -61.00 -90.00   85
 12  ω     39.00 133.00   1.00   16.90    --  106.21 -77.00-120.00   94
 13  ω    -90.00  -2.00   1.00    4.22    --  -36.29 125.00 -60.00   88
 14  ω   -104.00 -20.00   1.00    4.22    --  -36.29 -57.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0300851000
_diffrn_orient_matrix_UB_12      -0.0069415000
_diffrn_orient_matrix_UB_13      0.0961648000
_diffrn_orient_matrix_UB_21      -0.0949745000
_diffrn_orient_matrix_UB_22      -0.0229225000
_diffrn_orient_matrix_UB_23      -0.0171203000
_diffrn_orient_matrix_UB_31      0.0258613000
_diffrn_orient_matrix_UB_32      -0.0758846000
_diffrn_orient_matrix_UB_33      -0.0036033000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27853
_diffrn_reflns_theta_full        72.1331
_diffrn_reflns_theta_max         72.13
_diffrn_reflns_theta_min         3.62
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.9172
_exptl_crystal_description       block
_exptl_crystal_F_000             2787.9989
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.9521
_refine_diff_density_min         -1.1835
_refine_diff_density_rms         0.1971
_refine_ls_d_res_high            0.8100
_refine_ls_d_res_low             12.2204
_refine_ls_goodness_of_fit_ref   1.0368
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0368
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1241P)²+6.2986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2039
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                7564
_reflns_number_total             9800
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt03701c2.cif
_cod_data_source_block           yxq-yh-dyi
_cod_database_code               7709123
_reflns_odcompleteness_completeness 99.95
_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 N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H00B), N3(H00F), N2(H00G), C7(H00Q), C10(H00U), C16(H00X), C41(H012),
 C44(H014), C4(H015), C5(H016), C24(H017), C50(H019), C45(H01A), C15(H01B),
 C39(H01C), C11(H01E), C18(H01F), C35(H01H), C28(H01J), C22(H01K), C47(H01M),
 C49(H01N), C36(H01O), C19(H01P), C21(H01Q), C13(H01R), C27(H01S), C38(H01T),
 C2(H01U), C30(H01V), C1(H01W), C12(H01X), C31(H01Y), C48(H01Z), C33(H020),
 C32(H021)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.645
_oxdiff_exptl_absorpt_empirical_full_min 0.498
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Dy1 Dy 0.65364(3) 0.57534(2) 0.34195(3) 0.05005(16) Uani 1.000000 .
I1 I 1.07516(4) 0.34857(4) 0.22707(4) 0.0767(2) Uani 1.000000 .
I3 I 0.11518(5) 0.74101(4) -0.02847(5) 0.0902(3) Uani 1.000000 .
I2 I 0.87946(7) 1.02480(4) 0.52467(5) 0.0923(3) Uani 1.000000 .
O2 O 0.6100(4) 0.6558(3) 0.4123(4) 0.0551(13) Uani 1.000000 .
O4 O 0.7701(4) 0.6668(3) 0.3878(4) 0.0586(13) Uani 1.000000 .
O5 O 0.6054(4) 0.6607(3) 0.2400(4) 0.0597(14) Uani 1.000000 .
O1 O 0.7672(4) 0.5299(3) 0.4611(4) 0.0566(13) Uani 1.000000 .
O3 O 0.7845(5) 0.5854(4) 0.3125(4) 0.0661(15) Uani 1.000000 .
O6 O 0.4912(4) 0.5632(4) 0.2943(5) 0.0716(17) Uani 1.000000 .
N1 N 0.8928(4) 0.4529(4) 0.4511(4) 0.0541(15) Uani 1.000000 .
H00B H 0.8501(4) 0.4819(4) 0.4262(4) 0.0649(18) Uiso 1.000000 R
O12 O 0.6450(5) 0.4102(4) 0.1873(5) 0.0743(18) Uani 1.000000 .
N4 N 0.8150(4) 0.6419(4) 0.3531(5) 0.0562(16) Uani 1.000000 .
O10 O 0.8811(5) 0.6700(5) 0.3556(6) 0.085(2) Uani 1.000000 .
N3 N 0.4672(4) 0.7262(4) 0.3109(5) 0.0553(16) Uani 1.000000 .
H00F H 0.4916(4) 0.6861(4) 0.3242(5) 0.0663(19) Uiso 1.000000 R
N2 N 0.6600(5) 0.7893(4) 0.2706(5) 0.0592(16) Uani 1.000000 .
H00G H 0.6733(5) 0.7474(4) 0.2877(5) 0.071(2) Uiso 1.000000 R
N5 N 0.6438(5) 0.4562(4) 0.2340(5) 0.0626(17) Uani 1.000000 .
O7 O 0.5768(4) 0.4969(4) 0.3934(6) 0.081(2) Uani 1.000000 .
O8 O 0.5891(6) 0.5042(5) 0.2110(5) 0.093(3) Uani 1.000000 .
O9 O 0.7011(5) 0.4597(4) 0.3109(5) 0.090(3) Uani 1.000000 .
C8 C 0.8636(5) 0.4590(4) 0.5735(5) 0.0497(16) Uani 1.000000 .
C42 C 0.5874(5) 0.7742(4) 0.4365(5) 0.0479(15) Uani 1.000000 .
C9 C 0.8901(5) 0.4339(5) 0.6614(5) 0.0529(17) Uani 1.000000 .
C3 C 1.0147(6) 0.3817(5) 0.3034(5) 0.058(2) Uani 1.000000 .
N6 N 0.4981(5) 0.5160(4) 0.3473(6) 0.0640(18) Uani 1.000000 .
C7 C 0.9108(5) 0.4368(5) 0.5290(5) 0.0506(17) Uani 1.000000 .
H00Q H 0.9594(5) 0.4079(5) 0.5576(5) 0.061(2) Uiso 1.000000 R
C17 C 0.7899(5) 0.5063(4) 0.5362(5) 0.0505(16) Uani 1.000000 .
O11 O 0.4345(5) 0.4915(5) 0.3530(7) 0.092(2) Uani 1.000000 .
C25 C 0.5392(6) 0.7497(4) 0.1392(5) 0.0529(17) Uani 1.000000 .
C10 C 0.9601(6) 0.3879(6) 0.7026(6) 0.069(3) Uani 1.000000 .
H00U H 0.9937(6) 0.3724(6) 0.6755(6) 0.083(3) Uiso 1.000000 R
C6 C 0.9362(5) 0.4275(5) 0.4023(5) 0.0544(18) Uani 1.000000 .
C23 C 0.7091(6) 0.8447(4) 0.3281(6) 0.0562(18) Uani 1.000000 .
C16 C 0.7411(5) 0.5252(5) 0.5823(6) 0.0572(19) Uani 1.000000 .
H00X H 0.6907(5) 0.5530(5) 0.5569(6) 0.069(2) Uiso 1.000000 R
C40 C 0.3871(5) 0.7327(5) 0.2350(6) 0.0562(19) Uani 1.000000 .
C14 C 0.8417(5) 0.4566(5) 0.7044(5) 0.0561(18) Uani 1.000000 .
C46 C 0.7046(6) 0.8317(5) 0.5618(6) 0.0587(19) Uani 1.000000 .
C43 C 0.6377(5) 0.7113(5) 0.4585(6) 0.0553(18) Uani 1.000000 .
C41 C 0.5065(5) 0.7782(5) 0.3623(6) 0.0554(18) Uani 1.000000 .
H012 H 0.4785(5) 0.8210(5) 0.3483(6) 0.067(2) Uiso 1.000000 R
C26 C 0.5440(5) 0.6799(5) 0.1672(5) 0.0528(17) Uani 1.000000 .
C44 C 0.7188(6) 0.7105(5) 0.5337(6) 0.063(2) Uani 1.000000 .
H014 H 0.7518(6) 0.6698(5) 0.5497(6) 0.076(3) Uiso 1.000000 R
C4 C 1.0405(6) 0.3552(6) 0.3831(6) 0.067(2) Uani 1.000000 .
H015 H 1.0850(6) 0.3218(6) 0.4035(6) 0.081(3) Uiso 1.000000 R
C5 C 1.0011(6) 0.3774(6) 0.4339(6) 0.064(2) Uani 1.000000 .
H016 H 1.0180(6) 0.3590(6) 0.4878(6) 0.077(3) Uiso 1.000000 R
C24 C 0.5957(6) 0.8000(5) 0.1932(6) 0.0569(18) Uani 1.000000 .
H017 H 0.5876(6) 0.8451(5) 0.1730(6) 0.068(2) Uiso 1.000000 R
C51 C 0.6214(5) 0.8358(4) 0.4886(5) 0.0509(17) Uani 1.000000 .
C50 C 0.5781(6) 0.8998(5) 0.4716(6) 0.064(2) Uani 1.000000 .
H019 H 0.5233(6) 0.9044(5) 0.4243(6) 0.077(3) Uiso 1.000000 R
C45 C 0.7498(6) 0.7671(6) 0.5830(6) 0.067(2) Uani 1.000000 .
H01A H 0.8026(6) 0.7637(6) 0.6328(6) 0.080(3) Uiso 1.000000 R
C15 C 0.7672(6) 0.5031(5) 0.6619(6) 0.062(2) Uani 1.000000 .
H01B H 0.7360(6) 0.5184(5) 0.6915(6) 0.075(3) Uiso 1.000000 R
C39 C 0.3648(6) 0.7927(5) 0.1865(6) 0.061(2) Uani 1.000000 .
H01C H 0.4024(6) 0.8309(5) 0.2040(6) 0.073(2) Uiso 1.000000 R
C29 C 0.4056(6) 0.7212(5) 0.0081(5) 0.060(2) Uani 1.000000 .
C11 C 0.9799(8) 0.3652(7) 0.7834(7) 0.081(3) Uani 1.000000 .
H01E H 1.0262(8) 0.3339(7) 0.8099(7) 0.097(4) Uiso 1.000000 R
C18 C 0.7951(7) 0.8313(6) 0.3899(7) 0.070(2) Uani 1.000000 .
H01F H 0.8199(7) 0.7877(6) 0.3935(7) 0.084(3) Uiso 1.000000 R
C20 C 0.8042(8) 0.9464(5) 0.4399(6) 0.068(2) Uani 1.000000 .
C35 C 0.3314(6) 0.6752(5) 0.2076(7) 0.068(2) Uani 1.000000 .
H01H H 0.3460(6) 0.6344(5) 0.2388(7) 0.082(3) Uiso 1.000000 R
C34 C 0.4697(7) 0.7708(5) 0.0570(6) 0.061(2) Uani 1.000000 .
C28 C 0.4125(7) 0.6521(6) 0.0380(7) 0.070(2) Uani 1.000000 .
H01J H 0.3702(7) 0.6197(6) 0.0052(7) 0.084(3) Uiso 1.000000 R
C22 C 0.6712(8) 0.9083(5) 0.3237(7) 0.069(2) Uani 1.000000 .
H01K H 0.6133(8) 0.9168(5) 0.2827(7) 0.082(3) Uiso 1.000000 R
C37 C 0.2318(6) 0.7399(5) 0.0862(6) 0.065(2) Uani 1.000000 .
C47 C 0.7410(7) 0.8901(7) 0.6137(7) 0.075(3) Uani 1.000000 .
H01M H 0.7953(7) 0.8869(7) 0.6619(7) 0.090(3) Uiso 1.000000 R
C49 C 0.6146(8) 0.9557(6) 0.5229(8) 0.075(3) Uani 1.000000 .
H01N H 0.5838(8) 0.9974(6) 0.5103(8) 0.090(3) Uiso 1.000000 R
C36 C 0.2535(6) 0.6804(6) 0.1326(7) 0.070(2) Uani 1.000000 .
H01O H 0.2154(6) 0.6426(6) 0.1135(7) 0.084(3) Uiso 1.000000 R
C19 C 0.8437(8) 0.8821(6) 0.4459(7) 0.076(3) Uani 1.000000 .
H01P H 0.9017(8) 0.8737(6) 0.4868(7) 0.091(3) Uiso 1.000000 R
C21 C 0.7193(8) 0.9603(6) 0.3804(7) 0.073(3) Uani 1.000000 .
H01Q H 0.6940(8) 1.0036(6) 0.3778(7) 0.088(3) Uiso 1.000000 R
C13 C 0.8647(7) 0.4332(7) 0.7869(7) 0.074(3) Uani 1.000000 .
H01R H 0.8328(7) 0.4490(7) 0.8156(7) 0.089(3) Uiso 1.000000 R
C27 C 0.4790(7) 0.6327(5) 0.1124(7) 0.067(2) Uani 1.000000 .
H01S H 0.4826(7) 0.5867(5) 0.1288(7) 0.080(3) Uiso 1.000000 R
C38 C 0.2867(7) 0.7955(5) 0.1125(7) 0.072(2) Uani 1.000000 .
H01T H 0.2715(7) 0.8358(5) 0.0804(7) 0.086(3) Uiso 1.000000 R
C2 C 0.9510(8) 0.4323(7) 0.2741(7) 0.080(3) Uani 1.000000 .
H01U H 0.9338(8) 0.4508(7) 0.2202(7) 0.096(4) Uiso 1.000000 R
C30 C 0.3340(7) 0.7399(7) -0.0691(6) 0.074(3) Uani 1.000000 .
H01V H 0.2931(7) 0.7067(7) -0.1017(6) 0.089(3) Uiso 1.000000 R
C1 C 0.9122(7) 0.4559(6) 0.3244(6) 0.074(3) Uani 1.000000 .
H01W H 0.8699(7) 0.4910(6) 0.3050(6) 0.089(3) Uiso 1.000000 R
C12 C 0.9318(8) 0.3885(8) 0.8255(7) 0.088(4) Uani 1.000000 .
H01X H 0.9459(8) 0.3731(8) 0.8802(7) 0.106(4) Uiso 1.000000 R
C31 C 0.3243(9) 0.8069(8) -0.0965(8) 0.092(4) Uani 1.000000 .
H01Y H 0.2752(9) 0.8201(8) -0.1460(8) 0.110(4) Uiso 1.000000 R
C48 C 0.6961(7) 0.9513(6) 0.5927(7) 0.074(3) Uani 1.000000 .
H01Z H 0.7207(7) 0.9902(6) 0.6258(7) 0.088(3) Uiso 1.000000 R
C33 C 0.4597(8) 0.8378(6) 0.0250(7) 0.077(3) Uani 1.000000 .
H020 H 0.5019(8) 0.8712(6) 0.0549(7) 0.092(3) Uiso 1.000000 R
C32 C 0.3887(10) 0.8550(7) -0.0495(9) 0.094(4) Uani 1.000000 .
H021 H 0.3833(10) 0.9001(7) -0.0693(9) 0.113(5) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -9.84008 9.94002 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O4 Dy1 O2 74.3(2) . . ?
O5 Dy1 O2 81.1(2) . . ?
O5 Dy1 O4 72.3(2) . . ?
O1 Dy1 O2 95.8(2) . . ?
O1 Dy1 O4 76.3(2) . . ?
O1 Dy1 O5 148.2(2) . . ?
O3 Dy1 O2 125.3(2) . . ?
O3 Dy1 O4 51.2(2) . . ?
O3 Dy1 O5 79.6(2) . . ?
O3 Dy1 O1 76.6(2) . . ?
O6 Dy1 O2 71.8(2) . . ?
O6 Dy1 O4 139.6(2) . . ?
O6 Dy1 O5 81.3(2) . . ?
O6 Dy1 O1 128.0(2) . . ?
O6 Dy1 O3 151.4(2) . . ?
N4 Dy1 O2 99.5(2) . . ?
N4 Dy1 O4 25.3(2) . . ?
N4 Dy1 O5 74.4(2) . . ?
N4 Dy1 O1 74.9(2) . . ?
N4 Dy1 O3 25.9(2) . . ?
N4 Dy1 O6 155.3(2) . . ?
N5 Dy1 O2 159.5(2) . . ?
N5 Dy1 O4 125.6(2) . . ?
N5 Dy1 O5 99.3(2) . . ?
N5 Dy1 O1 94.4(2) . . ?
N5 Dy1 O3 74.4(2) . . ?
N5 Dy1 O6 88.0(2) . . ?
N5 Dy1 N4 100.3(2) . . ?
O7 Dy1 O2 83.1(3) . . ?
O7 Dy1 O4 142.9(3) . . ?
O7 Dy1 O5 133.0(2) . . ?
O7 Dy1 O1 77.2(2) . . ?
O7 Dy1 O3 142.8(2) . . ?
O7 Dy1 O6 51.7(2) . . ?
O7 Dy1 N4 152.1(2) . . ?
O7 Dy1 N5 81.8(3) . . ?
O8 Dy1 O2 139.8(2) . . ?
O8 Dy1 O4 130.9(3) . . ?
O8 Dy1 O5 79.6(3) . . ?
O8 Dy1 O1 118.7(2) . . ?
O8 Dy1 O3 85.1(3) . . ?
O8 Dy1 O6 70.7(3) . . ?
O8 Dy1 N4 108.7(3) . . ?
O8 Dy1 N5 24.6(2) . . ?
O8 Dy1 O7 84.9(3) . . ?
O9 Dy1 O2 157.8(3) . . ?
O9 Dy1 O4 115.4(2) . . ?
O9 Dy1 O5 120.5(3) . . ?
O9 Dy1 O1 69.1(2) . . ?
O9 Dy1 O3 68.5(3) . . ?
O9 Dy1 O6 104.2(3) . . ?
O9 Dy1 N4 92.3(3) . . ?
O9 Dy1 N5 25.3(2) . . ?
O9 Dy1 O7 77.8(3) . . ?
O9 Dy1 O8 49.8(2) . . ?
N6 Dy1 O2 75.6(2) . . ?
N6 Dy1 O4 149.5(2) . . ?
N6 Dy1 O5 107.4(2) . . ?
N6 Dy1 O1 102.3(2) . . ?
N6 Dy1 O3 159.1(2) . . ?
N6 Dy1 O6 26.1(2) . . ?
N6 Dy1 N4 174.2(2) . . ?
N6 Dy1 N5 84.9(2) . . ?
N6 Dy1 O7 25.6(2) . . ?
N6 Dy1 O8 77.1(3) . . ?
N6 Dy1 O9 91.4(3) . . ?
C43 O2 Dy1 141.7(5) . . ?
N4 O4 Dy1 96.7(5) . . ?
C26 O5 Dy1 145.9(6) . . ?
C17 O1 Dy1 145.6(5) . . ?
N4 O3 Dy1 97.1(5) . . ?
N6 O6 Dy1 95.1(5) . . ?
C7 N1 H00B 116.5(5) . . ?
C6 N1 H00B 116.5(4) . . ?
C6 N1 C7 127.0(7) . . ?
O4 N4 Dy1 58.0(4) . . ?
O3 N4 Dy1 57.0(4) . . ?
O3 N4 O4 115.0(7) . . ?
O10 N4 Dy1 178.4(7) . . ?
O10 N4 O4 122.5(9) . . ?
O10 N4 O3 122.5(8) . . ?
C40 N3 H00F 118.2(5) . . ?
C41 N3 H00F 118.2(5) . . ?
C41 N3 C40 123.7(7) . . ?
C23 N2 H00G 118.3(5) . . ?
C24 N2 H00G 118.3(5) . . ?
C24 N2 C23 123.5(8) . . ?
O12 N5 Dy1 174.0(7) . . ?
O8 N5 Dy1 56.4(5) . . ?
O8 N5 O12 123.9(9) . . ?
O9 N5 Dy1 58.0(5) . . ?
O9 N5 O12 121.9(8) . . ?
O9 N5 O8 114.2(8) . . ?
N6 O7 Dy1 98.7(5) . . ?
N5 O8 Dy1 99.1(6) . . ?
N5 O9 Dy1 96.7(5) . . ?
C7 C8 C9 119.7(7) . . ?
C17 C8 C9 119.0(7) . . ?
C17 C8 C7 121.3(7) . . ?
C41 C42 C43 120.4(7) . . ?
C51 C42 C43 120.5(7) . . ?
C51 C42 C41 119.1(7) . . ?
C10 C9 C8 123.2(7) . . ?
C14 C9 C8 118.6(7) . . ?
C14 C9 C10 118.2(8) . . ?
C4 C3 I1 120.9(6) . . ?
C2 C3 I1 119.4(6) . . ?
C2 C3 C4 119.7(7) . . ?
O6 N6 Dy1 58.8(4) . . ?
O7 N6 Dy1 55.7(4) . . ?
O7 N6 O6 114.5(8) . . ?
O11 N6 Dy1 177.3(8) . . ?
O11 N6 O6 122.9(9) . . ?
O11 N6 O7 122.6(9) . . ?
C8 C7 N1 125.9(7) . . ?
H00Q C7 N1 117.0(5) . . ?
H00Q C7 C8 117.0(5) . . ?
C8 C17 O1 120.0(7) . . ?
C16 C17 O1 120.4(7) . . ?
C16 C17 C8 119.5(8) . . ?
C24 C25 C26 120.5(8) . . ?
C34 C25 C26 120.4(8) . . ?
C34 C25 C24 118.8(8) . . ?
H00U C10 C9 119.8(5) . . ?
C11 C10 C9 120.4(9) . . ?
C11 C10 H00U 119.8(6) . . ?
C5 C6 N1 121.2(8) . . ?
C1 C6 N1 117.4(8) . . ?
C1 C6 C5 121.4(8) . . ?
C18 C23 N2 118.5(8) . . ?
C22 C23 N2 121.2(9) . . ?
C22 C23 C18 120.2(9) . . ?
H00X C16 C17 119.8(5) . . ?
C15 C16 C17 120.4(8) . . ?
C15 C16 H00X 119.8(5) . . ?
C39 C40 N3 122.5(8) . . ?
C35 C40 N3 117.6(8) . . ?
C35 C40 C39 119.9(8) . . ?
C15 C14 C9 119.2(8) . . ?
C13 C14 C9 119.7(8) . . ?
C13 C14 C15 121.2(8) . . ?
C45 C46 C51 118.7(8) . . ?
C47 C46 C51 120.8(9) . . ?
C47 C46 C45 120.5(9) . . ?
C42 C43 O2 122.0(7) . . ?
C44 C43 O2 120.2(8) . . ?
C44 C43 C42 117.8(8) . . ?
C42 C41 N3 125.3(8) . . ?
H012 C41 N3 117.4(5) . . ?
H012 C41 C42 117.4(5) . . ?
C25 C26 O5 120.8(8) . . ?
C27 C26 O5 121.4(8) . . ?
C27 C26 C25 117.8(8) . . ?
H014 C44 C43 119.1(5) . . ?
C45 C44 C43 121.9(9) . . ?
C45 C44 H014 119.1(5) . . ?
H015 C4 C3 119.5(5) . . ?
C5 C4 C3 121.0(8) . . ?
C5 C4 H015 119.5(6) . . ?
C4 C5 C6 118.1(9) . . ?
H016 C5 C6 120.9(5) . . ?
H016 C5 C4 120.9(6) . . ?
C25 C24 N2 126.0(8) . . ?
H017 C24 N2 117.0(5) . . ?
H017 C24 C25 117.0(5) . . ?
C46 C51 C42 118.6(7) . . ?
C50 C51 C42 124.7(8) . . ?
C50 C51 C46 116.8(8) . . ?
H019 C50 C51 119.3(5) . . ?
C49 C50 C51 121.4(9) . . ?
C49 C50 H019 119.3(7) . . ?
C44 C45 C46 122.5(8) . . ?
H01A C45 C46 118.8(5) . . ?
H01A C45 C44 118.8(5) . . ?
C14 C15 C16 123.2(8) . . ?
H01B C15 C16 118.4(5) . . ?
H01B C15 C14 118.4(5) . . ?
H01C C39 C40 120.1(5) . . ?
C38 C39 C40 119.8(9) . . ?
C38 C39 H01C 120.1(6) . . ?
C28 C29 C34 120.0(8) . . ?
C30 C29 C34 120.4(9) . . ?
C30 C29 C28 119.6(10) . . ?
H01E C11 C10 119.6(6) . . ?
C12 C11 C10 120.8(10) . . ?
C12 C11 H01E 119.6(6) . . ?
H01F C18 C23 119.8(6) . . ?
C19 C18 C23 120.4(10) . . ?
C19 C18 H01F 119.8(7) . . ?
C19 C20 I2 118.4(8) . . ?
C21 C20 I2 119.4(8) . . ?
C21 C20 C19 122.2(9) . . ?
H01H C35 C40 120.9(5) . . ?
C36 C35 C40 118.3(9) . . ?
C36 C35 H01H 120.9(6) . . ?
C29 C34 C25 118.1(8) . . ?
C33 C34 C25 124.2(10) . . ?
C33 C34 C29 117.6(9) . . ?
H01J C28 C29 119.4(5) . . ?
C27 C28 C29 121.3(9) . . ?
C27 C28 H01J 119.4(6) . . ?
H01K C22 C23 119.9(6) . . ?
C21 C22 C23 120.2(10) . . ?
C21 C22 H01K 119.9(7) . . ?
C36 C37 I3 118.2(7) . . ?
C38 C37 I3 121.5(7) . . ?
C38 C37 C36 120.3(8) . . ?
H01M C47 C46 120.2(6) . . ?
C48 C47 C46 119.5(10) . . ?
C48 C47 H01M 120.2(6) . . ?
H01N C49 C50 119.4(7) . . ?
C48 C49 C50 121.1(10) . . ?
C48 C49 H01N 119.4(6) . . ?
C37 C36 C35 121.3(10) . . ?
H01O C36 C35 119.4(6) . . ?
H01O C36 C37 119.4(6) . . ?
C20 C19 C18 118.4(11) . . ?
H01P C19 C18 120.8(7) . . ?
H01P C19 C20 120.8(6) . . ?
C22 C21 C20 118.6(10) . . ?
H01Q C21 C20 120.7(6) . . ?
H01Q C21 C22 120.7(7) . . ?
H01R C13 C14 119.3(6) . . ?
C12 C13 C14 121.4(10) . . ?
C12 C13 H01R 119.3(7) . . ?
C28 C27 C26 122.4(9) . . ?
H01S C27 C26 118.8(5) . . ?
H01S C27 C28 118.8(6) . . ?
C37 C38 C39 120.5(9) . . ?
H01T C38 C39 119.7(6) . . ?
H01T C38 C37 119.7(6) . . ?
H01U C2 C3 120.0(5) . . ?
C1 C2 C3 120.1(9) . . ?
C1 C2 H01U 120.0(6) . . ?
H01V C30 C29 119.9(7) . . ?
C31 C30 C29 120.2(12) . . ?
C31 C30 H01V 119.9(7) . . ?
C2 C1 C6 119.7(9) . . ?
H01W C1 C6 120.1(5) . . ?
H01W C1 C2 120.1(6) . . ?
C13 C12 C11 119.4(10) . . ?
H01X C12 C11 120.3(6) . . ?
H01X C12 C13 120.3(7) . . ?
H01Y C31 C30 120.4(7) . . ?
C32 C31 C30 119.1(10) . . ?
C32 C31 H01Y 120.4(7) . . ?
C49 C48 C47 120.3(10) . . ?
H01Z C48 C47 119.8(6) . . ?
H01Z C48 C49 119.8(6) . . ?
H020 C33 C34 119.6(7) . . ?
C32 C33 C34 120.8(12) . . ?
C32 C33 H020 119.6(8) . . ?
C33 C32 C31 121.7(11) . . ?
H021 C32 C31 119.1(7) . . ?
H021 C32 C33 119.1(8) . . ?
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 O2 2.295(6) . ?
Dy1 O4 2.487(6) . ?
Dy1 O5 2.305(6) . ?
Dy1 O1 2.291(5) . ?
Dy1 O3 2.461(7) . ?
Dy1 O6 2.470(7) . ?
Dy1 N4 2.912(7) . ?
Dy1 N5 2.943(8) . ?
Dy1 O7 2.404(7) . ?
Dy1 O8 2.481(8) . ?
Dy1 O9 2.513(8) . ?
Dy1 N6 2.876(8) . ?
I1 C3 2.098(7) . ?
I3 C37 2.094(8) . ?
I2 C20 2.110(9) . ?
O2 C43 1.301(11) . ?
O4 N4 1.251(9) . ?
O5 C26 1.291(10) . ?
O1 C17 1.284(10) . ?
O3 N4 1.281(10) . ?
O6 N6 1.272(11) . ?
N1 H00B 0.8600 . ?
N1 C7 1.301(11) . ?
N1 C6 1.428(10) . ?
O12 N5 1.216(10) . ?
N4 O10 1.212(10) . ?
N3 H00F 0.8600 . ?
N3 C40 1.417(10) . ?
N3 C41 1.317(11) . ?
N2 H00G 0.8600 . ?
N2 C23 1.452(11) . ?
N2 C24 1.325(12) . ?
N5 O8 1.239(11) . ?
N5 O9 1.266(11) . ?
O7 N6 1.257(10) . ?
C8 C9 1.485(12) . ?
C8 C7 1.397(11) . ?
C8 C17 1.440(11) . ?
C42 C43 1.432(11) . ?
C42 C41 1.406(11) . ?
C42 C51 1.458(11) . ?
C9 C10 1.392(12) . ?
C9 C14 1.396(12) . ?
C3 C4 1.370(13) . ?
C3 C2 1.368(14) . ?
N6 O11 1.204(11) . ?
C7 H00Q 0.9300 . ?
C17 C16 1.423(12) . ?
C25 C26 1.429(12) . ?
C25 C24 1.396(13) . ?
C25 C34 1.456(12) . ?
C10 H00U 0.9300 . ?
C10 C11 1.377(14) . ?
C6 C5 1.375(12) . ?
C6 C1 1.361(13) . ?
C23 C18 1.391(14) . ?
C23 C22 1.371(14) . ?
C16 H00X 0.9300 . ?
C16 C15 1.337(13) . ?
C40 C39 1.392(13) . ?
C40 C35 1.393(14) . ?
C14 C15 1.447(13) . ?
C14 C13 1.400(13) . ?
C46 C51 1.418(12) . ?
C46 C45 1.424(14) . ?
C46 C47 1.410(14) . ?
C43 C44 1.415(12) . ?
C41 H012 0.9300 . ?
C26 C27 1.421(13) . ?
C44 H014 0.9300 . ?
C44 C45 1.351(14) . ?
C4 H015 0.9300 . ?
C4 C5 1.387(13) . ?
C5 H016 0.9300 . ?
C24 H017 0.9300 . ?
C51 C50 1.399(13) . ?
C50 H019 0.9300 . ?
C50 C49 1.368(14) . ?
C45 H01A 0.9300 . ?
C15 H01B 0.9300 . ?
C39 H01C 0.9300 . ?
C39 C38 1.378(13) . ?
C29 C34 1.412(14) . ?
C29 C28 1.425(14) . ?
C29 C30 1.403(13) . ?
C11 H01E 0.9300 . ?
C11 C12 1.382(17) . ?
C18 H01F 0.9300 . ?
C18 C19 1.375(15) . ?
C20 C19 1.390(16) . ?
C20 C21 1.367(16) . ?
C35 H01H 0.9300 . ?
C35 C36 1.389(13) . ?
C34 C33 1.393(14) . ?
C28 H01J 0.9300 . ?
C28 C27 1.342(14) . ?
C22 H01K 0.9300 . ?
C22 C21 1.396(15) . ?
C37 C36 1.365(15) . ?
C37 C38 1.356(15) . ?
C47 H01M 0.9300 . ?
C47 C48 1.363(17) . ?
C49 H01N 0.9300 . ?
C49 C48 1.375(16) . ?
C36 H01O 0.9300 . ?
C19 H01P 0.9300 . ?
C21 H01Q 0.9300 . ?
C13 H01R 0.9300 . ?
C13 C12 1.339(16) . ?
C27 H01S 0.9300 . ?
C38 H01T 0.9300 . ?
C2 H01U 0.9300 . ?
C2 C1 1.380(14) . ?
C30 H01V 0.9300 . ?
C30 C31 1.369(18) . ?
C1 H01W 0.9300 . ?
C12 H01X 0.9300 . ?
C31 H01Y 0.9300 . ?
C31 C32 1.39(2) . ?
C48 H01Z 0.9300 . ?
C33 H020 0.9300 . ?
C33 C32 1.364(17) . ?
C32 H021 0.9300 . ?
