# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP100K
_database_code_depnum_ccdc_archive 'CCDC 2350192'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_Cpstar2DyTIP100K    
;
PROBLEM: Check Calcd Positive Resid. Density on       Dy1       1.69 eA-3
RESPONSE: We have done our best to reduce the absdorption error in this data and  the residual electron density is due to ripples from the absoption of the Dy and I atoms.
;
# Added during the CSD deposition process: Monday 22 April 2024 10:15 PM
# end Validation Reply Form

_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3100(2)
_cell_length_b                   14.2475(2)
_cell_length_c                   21.2431(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.444(2)
_cell_angle_gamma                90
_cell_volume                     3058.40(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22638
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.8950
_cell_measurement_theta_min      2.8590
_shelx_estimated_absorpt_T_max   0.525
_shelx_estimated_absorpt_T_min   0.202
_exptl_absorpt_coefficient_mu    6.671
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 1 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-6 7 -22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9982 -1.0009 -0.0006 -0.0783 -0.0142 0.0325
-0.9997 1.0000 0.0008 0.0038 0.0040 0.0859
0.9982 1.0009 0.0006 0.0783 0.0142 -0.0325
0.9997 -1.0000 -0.0008 -0.0038 -0.0040 -0.0859
0.0000 -0.0002 -1.0000 -0.0100 0.0322 0.0044
-0.0000 0.0002 1.0000 0.0100 -0.0322 -0.0044
-0.9998 1.0003 2.0008 0.0239 -0.0605 0.0770
0.9998 -1.0003 -2.0008 -0.0239 0.0605 -0.0770
0.9997 -0.9998 0.9992 0.0063 -0.0363 -0.0903
-0.0008 1.0008 2.0007 0.0612 -0.0554 0.0178
1.9987 -0.9994 0.9991 0.0435 -0.0312 -0.1495
-0.0007 1.0001 -1.9993 0.0210 0.0736 0.0356
-0.9989 -0.0008 -1.9999 -0.0574 0.0594 0.0681
-0.9990 -0.0001 2.0001 -0.0172 -0.0696 0.0503
-5.7531 7.2631 -22.4239 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.718
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0372990000
_diffrn_orient_matrix_UB_12      0.0410624000
_diffrn_orient_matrix_UB_13      0.0100428000
_diffrn_orient_matrix_UB_21      0.0050652000
_diffrn_orient_matrix_UB_22      0.0091144000
_diffrn_orient_matrix_UB_23      -0.0322487000
_diffrn_orient_matrix_UB_31      -0.0592429000
_diffrn_orient_matrix_UB_32      0.0266365000
_diffrn_orient_matrix_UB_33      -0.0044502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7485
_reflns_number_total             8694
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8694
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.046
_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)+(0.0382P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80555(2) 0.71256(2) 0.33990(2) 0.01172(5) Uani 1 1 d . . . . .
I1 I 0.52579(2) 0.61142(2) 0.28380(2) 0.01572(6) Uani 1 1 d . . . . .
I4 I 0.81892(2) 0.93970(2) 0.20192(2) 0.01817(6) Uani 1 1 d . . . . .
I3 I 0.48080(2) 0.93326(2) 0.08132(2) 0.01835(6) Uani 1 1 d . . . . .
I2 I 0.29065(2) 0.71560(2) 0.13193(2) 0.02473(7) Uani 1 1 d . . . . .
Cl2 Cl 0.61137(11) 0.63059(7) 0.08000(5) 0.0308(2) Uani 1 1 d . . . . .
Cl1A Cl 0.6863(9) 0.4450(5) 0.0381(4) 0.075(2) Uani 0.5 1 d . U P A 1
N1 N 0.6767(3) 0.77239(19) 0.24315(14) 0.0140(5) Uani 1 1 d . . . . .
C5 C 0.6666(3) 0.8437(2) 0.19915(17) 0.0139(6) Uani 1 1 d . . . . .
C2 C 0.5593(3) 0.7251(2) 0.22718(17) 0.0147(6) Uani 1 1 d . . . . .
C10 C 0.9586(3) 0.6475(2) 0.26257(16) 0.0148(6) Uani 1 1 d . . . . .
C6 C 0.8862(3) 0.5685(2) 0.27811(17) 0.0150(6) Uani 1 1 d . . . . .
C8 C 1.0299(3) 0.6171(2) 0.37006(18) 0.0194(7) Uani 1 1 d . . . . .
C21 C 0.5187(3) 0.7404(3) 0.42422(19) 0.0207(7) Uani 1 1 d . . . . .
H21A H 0.455924 0.761917 0.386131 0.031 Uiso 1 1 calc R U . . .
H21B H 0.493463 0.765935 0.462883 0.031 Uiso 1 1 calc R U . . .
H21C H 0.517632 0.671629 0.425936 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6876(4) 0.8540(2) 0.38684(17) 0.0169(7) Uani 1 1 d . . . . .
C19 C 0.8258(3) 0.8700(2) 0.40600(17) 0.0167(7) Uani 1 1 d . . . . .
C4 C 0.5460(3) 0.8415(2) 0.15658(17) 0.0158(6) Uani 1 1 d . . . . .
C9 C 1.0453(3) 0.6780(2) 0.31916(19) 0.0192(7) Uani 1 1 d . . . . .
C3 C 0.4750(3) 0.7644(2) 0.17480(17) 0.0157(6) Uani 1 1 d . . . . .
C16 C 0.6561(3) 0.7736(2) 0.42067(17) 0.0147(6) Uani 1 1 d . . . . .
C25 C 0.5898(4) 0.9166(3) 0.34498(19) 0.0248(8) Uani 1 1 d . . . . .
H25A H 0.636075 0.956273 0.318854 0.037 Uiso 1 1 calc R U . . .
H25B H 0.545547 0.956304 0.371950 0.037 Uiso 1 1 calc R U . . .
H25C H 0.523834 0.878107 0.316774 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9513(4) 0.6836(3) 0.19543(19) 0.0255(8) Uani 1 1 d . . . . .
H15A H 0.858372 0.689283 0.173817 0.038 Uiso 1 1 calc R U . . .
H15B H 0.996697 0.639753 0.171576 0.038 Uiso 1 1 calc R U . . .
H15C H 0.993975 0.745251 0.197142 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8863(4) 0.4690(3) 0.3810(2) 0.0276(9) Uani 1 1 d . . . . .
H12A H 0.879372 0.489708 0.424188 0.041 Uiso 1 1 calc R U . . .
H12B H 0.951296 0.418192 0.384166 0.041 Uiso 1 1 calc R U . . .
H12C H 0.799885 0.446412 0.358204 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7995(4) 0.5078(3) 0.2293(2) 0.0267(8) Uani 1 1 d . . . . .
H11A H 0.753484 0.461830 0.251292 0.040 Uiso 1 1 calc R U . . .
H11B H 0.854047 0.474862 0.203438 0.040 Uiso 1 1 calc R U . . .
H11C H 0.734331 0.547068 0.201239 0.040 Uiso 1 1 calc R U . . .
C14 C 1.1482(4) 0.7534(3) 0.3226(2) 0.0314(9) Uani 1 1 d . . . . .
H14A H 1.116882 0.801288 0.290027 0.047 Uiso 1 1 calc R U . . .
H14B H 1.230603 0.725827 0.314669 0.047 Uiso 1 1 calc R U . . .
H14C H 1.164346 0.782199 0.365319 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7749(3) 0.7389(2) 0.45976(17) 0.0155(6) Uani 1 1 d . . . . .
C18 C 0.8795(3) 0.7995(2) 0.45158(17) 0.0151(6) Uani 1 1 d . . . . .
C22 C 0.7849(4) 0.6601(3) 0.50708(19) 0.0232(8) Uani 1 1 d . . . . .
H22A H 0.725882 0.608972 0.488559 0.035 Uiso 1 1 calc R U . . .
H22B H 0.759178 0.682538 0.546446 0.035 Uiso 1 1 calc R U . . .
H22C H 0.876298 0.637068 0.517210 0.035 Uiso 1 1 calc R U . . .
C7 C 0.9299(4) 0.5503(2) 0.34460(18) 0.0188(7) Uani 1 1 d . . . . .
C23 C 1.0150(4) 0.8029(3) 0.4936(2) 0.0242(8) Uani 1 1 d . . . . .
H23A H 1.035324 0.741940 0.514681 0.036 Uiso 1 1 calc R U . . .
H23B H 1.017355 0.851758 0.526267 0.036 Uiso 1 1 calc R U . . .
H23C H 1.080571 0.817049 0.467323 0.036 Uiso 1 1 calc R U . . .
C13 C 1.1211(4) 0.6090(3) 0.4346(2) 0.0340(10) Uani 1 1 d . . . . .
H13A H 1.169119 0.668164 0.444921 0.051 Uiso 1 1 calc R U . . .
H13B H 1.184479 0.558035 0.433504 0.051 Uiso 1 1 calc R U . . .
H13C H 1.069180 0.595479 0.467529 0.051 Uiso 1 1 calc R U . . .
C24 C 0.9027(4) 0.9537(3) 0.3896(2) 0.0239(8) Uani 1 1 d . . . . .
H24A H 0.985660 0.932410 0.378497 0.036 Uiso 1 1 calc R U . . .
H24B H 0.922284 0.995952 0.426710 0.036 Uiso 1 1 calc R U . . .
H24C H 0.849915 0.987214 0.352989 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7070(9) 0.5600(3) 0.0407(4) 0.075(3) Uani 1 1 d . . . . .
H26C H 0.693756 0.582339 -0.004294 0.090 Uiso 0.5 1 calc R U P A 1
H26D H 0.800804 0.572087 0.060434 0.090 Uiso 0.5 1 calc R U P A 1
H26A H 0.679792 0.570578 -0.006165 0.090 Uiso 0.5 1 calc R U P A -1
H26B H 0.800714 0.579418 0.053598 0.090 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.6955(7) 0.4426(5) 0.0558(2) 0.0333(12) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2330(3) . ?
Dy1 N1 2.373(3) . ?
Dy1 C10 2.660(3) . ?
Dy1 C6 2.657(3) . ?
Dy1 C8 2.650(3) . ?
Dy1 C20 2.648(3) . ?
Dy1 C19 2.632(3) . ?
Dy1 C9 2.642(3) . ?
Dy1 C16 2.669(3) . ?
Dy1 C17 2.654(3) . ?
Dy1 C18 2.651(3) . ?
Dy1 C7 2.636(3) . ?
I1 C2 2.087(3) . ?
I4 C5 2.075(3) . ?
I3 C4 2.072(3) . ?
I2 C3 2.059(3) . ?
Cl2 C26 1.735(5) . ?
Cl1A C26 1.652(9) . ?
N1 C5 1.371(4) . ?
N1 C2 1.368(4) . ?
C5 C4 1.385(5) . ?
C2 C3 1.386(5) . ?
C10 C6 1.426(5) . ?
C10 C9 1.416(5) . ?
C10 C15 1.504(5) . ?
C6 C11 1.502(5) . ?
C6 C7 1.418(5) . ?
C8 C9 1.420(5) . ?
C8 C7 1.428(5) . ?
C8 C13 1.506(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.510(5) . ?
C20 C19 1.420(5) . ?
C20 C16 1.423(5) . ?
C20 C25 1.499(5) . ?
C19 C18 1.428(5) . ?
C19 C24 1.511(5) . ?
C4 C3 1.415(5) . ?
C9 C14 1.501(5) . ?
C16 C17 1.425(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7 1.509(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.418(5) . ?
C17 C22 1.498(5) . ?
C18 C23 1.502(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl1B 1.711(8) . ?

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 I1 62.34(6) . . ?
N1 Dy1 C10 83.62(10) . . ?
N1 Dy1 C6 91.48(10) . . ?
N1 Dy1 C8 134.87(11) . . ?
N1 Dy1 C20 80.38(10) . . ?
N1 Dy1 C19 97.32(10) . . ?
N1 Dy1 C9 107.69(11) . . ?
N1 Dy1 C16 98.31(10) . . ?
N1 Dy1 C17 128.86(10) . . ?
N1 Dy1 C18 128.27(10) . . ?
N1 Dy1 C7 122.16(11) . . ?
C10 Dy1 I1 102.26(7) . . ?
C10 Dy1 C16 177.98(10) . . ?
C6 Dy1 I1 79.48(7) . . ?
C6 Dy1 C10 31.11(10) . . ?
C6 Dy1 C16 147.83(10) . . ?
C8 Dy1 I1 122.17(8) . . ?
C8 Dy1 C10 51.27(11) . . ?
C8 Dy1 C6 51.63(11) . . ?
C8 Dy1 C16 126.82(11) . . ?
C8 Dy1 C17 96.02(11) . . ?
C8 Dy1 C18 86.63(11) . . ?
C20 Dy1 I1 92.02(8) . . ?
C20 Dy1 C10 150.51(11) . . ?
C20 Dy1 C6 170.32(11) . . ?
C20 Dy1 C8 138.02(11) . . ?
C20 Dy1 C16 31.05(10) . . ?
C20 Dy1 C17 51.69(11) . . ?
C20 Dy1 C18 51.64(11) . . ?
C19 Dy1 I1 123.16(8) . . ?
C19 Dy1 C10 129.21(11) . . ?
C19 Dy1 C6 157.25(11) . . ?
C19 Dy1 C8 109.59(11) . . ?
C19 Dy1 C20 31.20(11) . . ?
C19 Dy1 C9 105.66(11) . . ?
C19 Dy1 C16 51.26(10) . . ?
C19 Dy1 C17 51.64(11) . . ?
C19 Dy1 C18 31.36(10) . . ?
C19 Dy1 C7 137.79(12) . . ?
C9 Dy1 I1 130.64(8) . . ?
C9 Dy1 C10 30.98(11) . . ?
C9 Dy1 C6 51.59(11) . . ?
C9 Dy1 C8 31.13(12) . . ?
C9 Dy1 C20 135.99(11) . . ?
C9 Dy1 C16 147.84(11) . . ?
C9 Dy1 C17 118.67(11) . . ?
C9 Dy1 C18 97.12(11) . . ?
C16 Dy1 I1 78.21(7) . . ?
C17 Dy1 I1 98.60(7) . . ?
C17 Dy1 C10 147.13(10) . . ?
C17 Dy1 C6 133.77(10) . . ?
C17 Dy1 C16 31.06(10) . . ?
C18 Dy1 I1 127.98(7) . . ?
C18 Dy1 C10 127.94(10) . . ?
C18 Dy1 C6 137.77(11) . . ?
C18 Dy1 C16 51.14(10) . . ?
C18 Dy1 C17 31.02(10) . . ?
C7 Dy1 I1 90.84(8) . . ?
C7 Dy1 C10 51.26(11) . . ?
C7 Dy1 C6 31.09(11) . . ?
C7 Dy1 C8 31.36(11) . . ?
C7 Dy1 C20 155.40(11) . . ?
C7 Dy1 C9 51.59(11) . . ?
C7 Dy1 C16 126.87(11) . . ?
C7 Dy1 C17 103.73(11) . . ?
C7 Dy1 C18 108.95(11) . . ?
C2 I1 Dy1 68.22(9) . . ?
C5 N1 Dy1 144.2(2) . . ?
C2 N1 Dy1 110.7(2) . . ?
C2 N1 C5 104.6(3) . . ?
N1 C5 I4 121.0(2) . . ?
N1 C5 C4 111.4(3) . . ?
C4 C5 I4 127.6(2) . . ?
N1 C2 I1 118.6(2) . . ?
N1 C2 C3 112.5(3) . . ?
C3 C2 I1 128.8(2) . . ?
C6 C10 Dy1 74.33(19) . . ?
C6 C10 C15 124.0(3) . . ?
C9 C10 Dy1 73.81(19) . . ?
C9 C10 C6 108.5(3) . . ?
C9 C10 C15 127.2(3) . . ?
C15 C10 Dy1 122.8(2) . . ?
C10 C6 Dy1 74.57(18) . . ?
C10 C6 C11 124.2(3) . . ?
C11 C6 Dy1 125.7(2) . . ?
C7 C6 Dy1 73.62(19) . . ?
C7 C6 C10 107.3(3) . . ?
C7 C6 C11 127.6(3) . . ?
C9 C8 Dy1 74.15(19) . . ?
C9 C8 C7 107.5(3) . . ?
C9 C8 C13 126.6(4) . . ?
C7 C8 Dy1 73.78(19) . . ?
C7 C8 C13 124.6(4) . . ?
C13 C8 Dy1 128.1(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.78(19) . . ?
C19 C20 C16 107.5(3) . . ?
C19 C20 C25 126.4(3) . . ?
C16 C20 Dy1 75.28(18) . . ?
C16 C20 C25 125.7(3) . . ?
C25 C20 Dy1 122.3(2) . . ?
C20 C19 Dy1 75.02(19) . . ?
C20 C19 C18 108.3(3) . . ?
C20 C19 C24 127.1(3) . . ?
C18 C19 Dy1 75.04(19) . . ?
C18 C19 C24 124.1(3) . . ?
C24 C19 Dy1 122.7(2) . . ?
C5 C4 I3 126.9(2) . . ?
C5 C4 C3 106.6(3) . . ?
C3 C4 I3 126.5(3) . . ?
C10 C9 Dy1 75.21(19) . . ?
C10 C9 C8 108.2(3) . . ?
C10 C9 C14 125.5(4) . . ?
C8 C9 Dy1 74.73(19) . . ?
C8 C9 C14 125.8(4) . . ?
C14 C9 Dy1 122.3(2) . . ?
C2 C3 I2 126.5(3) . . ?
C2 C3 C4 104.9(3) . . ?
C4 C3 I2 128.5(3) . . ?
C21 C16 Dy1 126.6(2) . . ?
C20 C16 Dy1 73.67(19) . . ?
C20 C16 C21 126.0(3) . . ?
C20 C16 C17 108.5(3) . . ?
C17 C16 Dy1 73.90(19) . . ?
C17 C16 C21 124.7(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.0(2) . . ?
C16 C17 C22 126.0(3) . . ?
C18 C17 Dy1 74.37(19) . . ?
C18 C17 C16 107.7(3) . . ?
C18 C17 C22 125.9(3) . . ?
C22 C17 Dy1 122.2(2) . . ?
C19 C18 Dy1 73.60(19) . . ?
C19 C18 C23 124.8(3) . . ?
C17 C18 Dy1 74.61(19) . . ?
C17 C18 C19 108.0(3) . . ?
C17 C18 C23 125.9(3) . . ?
C23 C18 Dy1 128.0(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.29(18) . . ?
C6 C7 C8 108.5(3) . . ?
C6 C7 C12 125.6(4) . . ?
C8 C7 Dy1 74.87(19) . . ?
C8 C7 C12 125.7(4) . . ?
C12 C7 Dy1 120.0(2) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 107.2 . . ?
Cl2 C26 H26D 107.2 . . ?
Cl2 C26 H26A 108.7 . . ?
Cl2 C26 H26B 108.7 . . ?
Cl1A C26 Cl2 120.6(4) . . ?
Cl1A C26 H26C 107.2 . . ?
Cl1A C26 H26D 107.2 . . ?
Cl1A C26 H26A 96.3 . . ?
Cl1A C26 H26B 113.5 . . ?
Cl1A C26 Cl1B 12.4(4) . . ?
H26C C26 H26D 106.8 . . ?
H26C C26 H26A 12.7 . . ?
H26C C26 H26B 96.8 . . ?
H26D C26 H26A 117.3 . . ?
H26D C26 H26B 10.4 . . ?
H26A C26 H26B 107.6 . . ?
Cl1B C26 Cl2 114.2(3) . . ?
Cl1B C26 H26C 119.6 . . ?
Cl1B C26 H26D 100.9 . . ?
Cl1B C26 H26A 108.7 . . ?
Cl1B C26 H26B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 9.2(5) . . . . ?
Dy1 N1 C5 C4 -170.0(3) . . . . ?
Dy1 N1 C2 I1 -4.1(3) . . . . ?
Dy1 N1 C2 C3 173.5(2) . . . . ?
Dy1 C10 C6 C11 123.0(3) . . . . ?
Dy1 C10 C6 C7 -66.9(2) . . . . ?
Dy1 C10 C9 C8 68.1(2) . . . . ?
Dy1 C10 C9 C14 -119.4(3) . . . . ?
Dy1 C6 C7 C8 -68.1(2) . . . . ?
Dy1 C6 C7 C12 116.6(3) . . . . ?
Dy1 C8 C9 C10 -68.4(2) . . . . ?
Dy1 C8 C9 C14 119.1(3) . . . . ?
Dy1 C8 C7 C6 68.4(2) . . . . ?
Dy1 C8 C7 C12 -116.3(3) . . . . ?
Dy1 C20 C19 C18 -68.3(2) . . . . ?
Dy1 C20 C19 C24 119.9(4) . . . . ?
Dy1 C20 C16 C21 -123.8(3) . . . . ?
Dy1 C20 C16 C17 66.3(2) . . . . ?
Dy1 C19 C18 C17 -67.3(2) . . . . ?
Dy1 C19 C18 C23 125.2(3) . . . . ?
Dy1 C16 C17 C18 67.8(2) . . . . ?
Dy1 C16 C17 C22 -119.1(3) . . . . ?
Dy1 C17 C18 C19 66.6(2) . . . . ?
Dy1 C17 C18 C23 -126.1(3) . . . . ?
I1 C2 C3 I2 -4.6(5) . . . . ?
I1 C2 C3 C4 177.8(2) . . . . ?
I4 C5 C4 I3 0.7(5) . . . . ?
I4 C5 C4 C3 -178.9(2) . . . . ?
I3 C4 C3 I2 2.4(5) . . . . ?
I3 C4 C3 C2 180.0(2) . . . . ?
N1 C5 C4 I3 179.8(2) . . . . ?
N1 C5 C4 C3 0.3(4) . . . . ?
N1 C2 C3 I2 178.1(2) . . . . ?
N1 C2 C3 C4 0.5(4) . . . . ?
C5 N1 C2 I1 -177.9(2) . . . . ?
C5 N1 C2 C3 -0.3(4) . . . . ?
C5 C4 C3 I2 -178.0(3) . . . . ?
C5 C4 C3 C2 -0.5(4) . . . . ?
C2 N1 C5 I4 179.2(2) . . . . ?
C2 N1 C5 C4 0.0(4) . . . . ?
C10 C6 C7 Dy1 67.5(2) . . . . ?
C10 C6 C7 C8 -0.6(4) . . . . ?
C10 C6 C7 C12 -175.8(3) . . . . ?
C6 C10 C9 Dy1 -66.8(2) . . . . ?
C6 C10 C9 C8 1.2(4) . . . . ?
C6 C10 C9 C14 173.8(3) . . . . ?
C21 C16 C17 Dy1 123.8(3) . . . . ?
C21 C16 C17 C18 -168.4(3) . . . . ?
C21 C16 C17 C22 4.6(5) . . . . ?
C20 C19 C18 Dy1 68.3(2) . . . . ?
C20 C19 C18 C17 1.0(4) . . . . ?
C20 C19 C18 C23 -166.5(3) . . . . ?
C20 C16 C17 Dy1 -66.1(2) . . . . ?
C20 C16 C17 C18 1.7(4) . . . . ?
C20 C16 C17 C22 174.8(3) . . . . ?
C19 C20 C16 Dy1 -67.3(2) . . . . ?
C19 C20 C16 C21 168.9(3) . . . . ?
C19 C20 C16 C17 -1.1(4) . . . . ?
C9 C10 C6 Dy1 66.5(2) . . . . ?
C9 C10 C6 C11 -170.5(3) . . . . ?
C9 C10 C6 C7 -0.4(4) . . . . ?
C9 C8 C7 Dy1 -67.1(2) . . . . ?
C9 C8 C7 C6 1.3(4) . . . . ?
C9 C8 C7 C12 176.6(3) . . . . ?
C16 C20 C19 Dy1 68.3(2) . . . . ?
C16 C20 C19 C18 0.0(4) . . . . ?
C16 C20 C19 C24 -171.8(3) . . . . ?
C16 C17 C18 Dy1 -68.3(2) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C16 C17 C18 C23 165.7(3) . . . . ?
C25 C20 C19 Dy1 -118.5(3) . . . . ?
C25 C20 C19 C18 173.2(3) . . . . ?
C25 C20 C19 C24 1.4(6) . . . . ?
C25 C20 C16 Dy1 119.5(3) . . . . ?
C25 C20 C16 C21 -4.3(6) . . . . ?
C25 C20 C16 C17 -174.3(3) . . . . ?
C15 C10 C6 Dy1 -119.4(3) . . . . ?
C15 C10 C6 C11 3.7(5) . . . . ?
C15 C10 C6 C7 173.8(3) . . . . ?
C15 C10 C9 Dy1 119.2(3) . . . . ?
C15 C10 C9 C8 -172.7(3) . . . . ?
C15 C10 C9 C14 -0.1(6) . . . . ?
C11 C6 C7 Dy1 -122.8(4) . . . . ?
C11 C6 C7 C8 169.0(3) . . . . ?
C11 C6 C7 C12 -6.2(6) . . . . ?
C22 C17 C18 Dy1 118.7(3) . . . . ?
C22 C17 C18 C19 -174.7(3) . . . . ?
C22 C17 C18 C23 -7.4(6) . . . . ?
C7 C8 C9 Dy1 66.8(2) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C7 C8 C9 C14 -174.1(3) . . . . ?
C13 C8 C9 Dy1 -126.0(3) . . . . ?
C13 C8 C9 C10 165.6(3) . . . . ?
C13 C8 C9 C14 -7.0(6) . . . . ?
C13 C8 C7 Dy1 125.5(3) . . . . ?
C13 C8 C7 C6 -166.1(3) . . . . ?
C13 C8 C7 C12 9.1(6) . . . . ?
C24 C19 C18 Dy1 -119.6(3) . . . . ?
C24 C19 C18 C17 173.1(3) . . . . ?
C24 C19 C18 C23 5.6(5) . . . . ?

_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 2.475
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP270K
_database_code_depnum_ccdc_archive 'CCDC 2350195'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4052(3)
_cell_length_b                   14.4040(4)
_cell_length_c                   21.4880(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.191(3)
_cell_angle_gamma                90
_cell_volume                     3147.91(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16616
_cell_measurement_temperature    270.0(1)
_cell_measurement_theta_max      31.0280
_cell_measurement_theta_min      2.8480
_shelx_estimated_absorpt_T_max   0.533
_shelx_estimated_absorpt_T_min   0.208
_exptl_absorpt_coefficient_mu    6.481
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1241
1 1 0 0.1231
-1 1 0 0.1293
-1 -1 0 0.1498
0 0 1 0.0585
0 0 -1 0.0528
1 1 -2 0.0993
-1 -1 2 0.1399
-1 -1 -1 0.1333
0 1 -2 0.0924
-2 -1 -1 0.1448
0 1 2 0.0988
1 0 2 0.1081
1 0 -2 0.1036
8 5 21 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9518 -1.1444 -0.3402 -0.0783 -0.0142 0.0325
1.0873 0.8643 -0.1859 0.0038 0.0040 0.0859
-0.9518 1.1444 0.3402 0.0783 0.0142 -0.0325
-1.0873 -0.8643 0.1859 -0.0038 -0.0040 -0.0859
0.0525 -0.0570 0.9772 -0.0100 0.0322 0.0044
-0.0525 0.0570 -0.9772 0.0100 -0.0322 -0.0044
0.9823 0.9782 -2.1402 0.0239 -0.0605 0.0770
-0.9823 -0.9782 2.1402 -0.0239 0.0605 -0.0770
-1.1399 -0.8073 -0.7913 0.0063 -0.0363 -0.0903
-0.0373 1.1183 -1.8771 0.0612 -0.0554 0.0178
-2.1594 -0.6672 -0.5282 0.0435 -0.0312 -0.1495
0.1728 0.8904 2.0315 0.0210 0.0736 0.0356
1.1246 -0.2540 1.6913 -0.0574 0.0594 0.0681
0.9145 -0.0261 -2.2173 -0.0172 -0.0696 0.0503
7.5375 5.2137 20.9642 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39345
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.769
_diffrn_reflns_theta_min         2.451
_diffrn_ambient_temperature      270.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0321373000
_diffrn_orient_matrix_UB_12      0.0435141000
_diffrn_orient_matrix_UB_13      -0.0060187000
_diffrn_orient_matrix_UB_21      0.0044284000
_diffrn_orient_matrix_UB_22      0.0062089000
_diffrn_orient_matrix_UB_23      0.0331255000
_diffrn_orient_matrix_UB_31      0.0617374000
_diffrn_orient_matrix_UB_32      0.0222127000
_diffrn_orient_matrix_UB_33      0.0025247000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6636
_reflns_number_total             8997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+1.5218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80390(2) 0.71625(2) 0.33874(2) 0.03043(6) Uani 1 1 d . . . . .
I1 I 0.52368(3) 0.61783(2) 0.27929(2) 0.04517(9) Uani 1 1 d . . . . .
I4 I 0.82242(3) 0.93947(2) 0.20062(2) 0.05230(10) Uani 1 1 d . . . . .
I3 I 0.48719(4) 0.93861(2) 0.08237(2) 0.05293(10) Uani 1 1 d . . . . .
I2 I 0.29409(4) 0.72466(3) 0.12906(2) 0.06853(13) Uani 1 1 d . . . . .
Cl2 Cl 0.6085(2) 0.62676(15) 0.07861(10) 0.0927(6) Uani 1 1 d . . . . .
Cl1A Cl 0.6928(12) 0.4467(8) 0.0404(7) 0.151(5) Uani 0.5 1 d . U P A 1
N1 N 0.6783(3) 0.7748(2) 0.24066(17) 0.0342(8) Uani 1 1 d . . . . .
C5 C 0.6694(4) 0.8459(3) 0.1983(2) 0.0341(9) Uani 1 1 d . . . . .
C2 C 0.5607(4) 0.7298(3) 0.2240(2) 0.0348(9) Uani 1 1 d . . . . .
C10 C 0.9571(5) 0.6482(3) 0.2653(2) 0.0433(11) Uani 1 1 d . . . . .
C6 C 0.8891(5) 0.5718(3) 0.2816(3) 0.0430(11) Uani 1 1 d . . . . .
C8 C 1.0267(5) 0.6221(4) 0.3722(3) 0.0473(12) Uani 1 1 d . . . . .
C21 C 0.5221(6) 0.7360(5) 0.4238(3) 0.0671(17) Uani 1 1 d . . . . .
H21A H 0.459780 0.750226 0.385259 0.101 Uiso 1 1 calc R U . . .
H21B H 0.495109 0.764869 0.459204 0.101 Uiso 1 1 calc R U . . .
H21C H 0.526408 0.669954 0.429923 0.101 Uiso 1 1 calc R U . . .
C20 C 0.6796(5) 0.8522(3) 0.3849(2) 0.0449(11) Uani 1 1 d . . . . .
C19 C 0.8154(5) 0.8725(3) 0.4026(3) 0.0476(12) Uani 1 1 d . . . . .
C4 C 0.5495(4) 0.8453(3) 0.1557(2) 0.0381(10) Uani 1 1 d . . . . .
C9 C 1.0422(4) 0.6798(3) 0.3212(3) 0.0479(12) Uani 1 1 d . . . . .
C3 C 0.4785(4) 0.7705(3) 0.1729(2) 0.0371(9) Uani 1 1 d . . . . .
C16 C 0.6555(4) 0.7719(3) 0.4191(2) 0.0396(10) Uani 1 1 d . . . . .
C25 C 0.5780(7) 0.9112(5) 0.3428(3) 0.0734(19) Uani 1 1 d . . . . .
H25A H 0.615841 0.939613 0.310475 0.110 Uiso 1 1 calc R U . . .
H25B H 0.548386 0.958529 0.367939 0.110 Uiso 1 1 calc R U . . .
H25C H 0.504910 0.873135 0.323214 0.110 Uiso 1 1 calc R U . . .
C15 C 0.9538(7) 0.6820(5) 0.1988(3) 0.0744(19) Uani 1 1 d . . . . .
H15A H 0.864178 0.690843 0.176958 0.112 Uiso 1 1 calc R U . . .
H15B H 0.994836 0.636915 0.176487 0.112 Uiso 1 1 calc R U . . .
H15C H 1.000265 0.739844 0.200610 0.112 Uiso 1 1 calc R U . . .
C12 C 0.8860(8) 0.4759(4) 0.3837(4) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.918122 0.485158 0.428567 0.125 Uiso 1 1 calc R U . . .
H12B H 0.920994 0.419046 0.370923 0.125 Uiso 1 1 calc R U . . .
H12C H 0.791776 0.472695 0.374700 0.125 Uiso 1 1 calc R U . . .
C11 C 0.8003(6) 0.5091(5) 0.2339(4) 0.0754(19) Uani 1 1 d . . . . .
H11A H 0.754642 0.466858 0.256210 0.113 Uiso 1 1 calc R U . . .
H11B H 0.852556 0.474612 0.210117 0.113 Uiso 1 1 calc R U . . .
H11C H 0.737574 0.546353 0.205295 0.113 Uiso 1 1 calc R U . . .
C14 C 1.1440(7) 0.7553(5) 0.3247(5) 0.089(2) Uani 1 1 d . . . . .
H14A H 1.108820 0.804766 0.296256 0.133 Uiso 1 1 calc R U . . .
H14B H 1.220952 0.730474 0.312792 0.133 Uiso 1 1 calc R U . . .
H14C H 1.167063 0.778785 0.367475 0.133 Uiso 1 1 calc R U . . .
C17 C 0.7758(5) 0.7430(3) 0.4575(2) 0.0414(10) Uani 1 1 d . . . . .
C18 C 0.8734(5) 0.8052(3) 0.4480(2) 0.0414(10) Uani 1 1 d . . . . .
C22 C 0.7910(7) 0.6664(4) 0.5061(3) 0.0687(17) Uani 1 1 d . . . . .
H22A H 0.727924 0.618404 0.491208 0.103 Uiso 1 1 calc R U . . .
H22B H 0.776482 0.690748 0.545596 0.103 Uiso 1 1 calc R U . . .
H22C H 0.878155 0.641160 0.512384 0.103 Uiso 1 1 calc R U . . .
C7 C 0.9289(5) 0.5561(3) 0.3475(3) 0.0450(12) Uani 1 1 d . . . . .
C23 C 1.0084(6) 0.8125(5) 0.4900(3) 0.0714(18) Uani 1 1 d . . . . .
H23A H 1.032018 0.754209 0.510872 0.107 Uiso 1 1 calc R U . . .
H23B H 1.008555 0.860056 0.521320 0.107 Uiso 1 1 calc R U . . .
H23C H 1.070800 0.828052 0.464484 0.107 Uiso 1 1 calc R U . . .
C13 C 1.1172(7) 0.6153(6) 0.4368(3) 0.094(3) Uani 1 1 d . . . . .
H13A H 1.163549 0.672803 0.446612 0.141 Uiso 1 1 calc R U . . .
H13B H 1.179113 0.565926 0.436557 0.141 Uiso 1 1 calc R U . . .
H13C H 1.066473 0.602666 0.468325 0.141 Uiso 1 1 calc R U . . .
C24 C 0.8831(8) 0.9583(4) 0.3849(4) 0.084(2) Uani 1 1 d . . . . .
H24A H 0.958281 0.940399 0.368402 0.125 Uiso 1 1 calc R U . . .
H24B H 0.910924 0.996413 0.421958 0.125 Uiso 1 1 calc R U . . .
H24C H 0.823099 0.992643 0.353075 0.125 Uiso 1 1 calc R U . . .
C26 C 0.6932(12) 0.5600(6) 0.0360(5) 0.126(4) Uani 1 1 d . . . . .
H26C H 0.661733 0.576032 -0.008440 0.151 Uiso 0.5 1 calc R U P A 1
H26D H 0.784329 0.579619 0.047376 0.151 Uiso 0.5 1 calc R U P A 1
H26A H 0.649261 0.563132 -0.008491 0.151 Uiso 0.5 1 calc R U P A -1
H26B H 0.780194 0.586475 0.039702 0.151 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7098(12) 0.4486(8) 0.0573(4) 0.107(3) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2511(4) . ?
Dy1 N1 2.387(4) . ?
Dy1 C10 2.656(4) . ?
Dy1 C6 2.661(4) . ?
Dy1 C8 2.651(4) . ?
Dy1 C20 2.652(4) . ?
Dy1 C19 2.627(5) . ?
Dy1 C9 2.639(5) . ?
Dy1 C16 2.671(4) . ?
Dy1 C17 2.657(5) . ?
Dy1 C18 2.639(5) . ?
Dy1 C7 2.636(4) . ?
I1 C2 2.087(4) . ?
I4 C5 2.078(4) . ?
I3 C4 2.068(5) . ?
I2 C3 2.060(4) . ?
Cl2 C26 1.697(8) . ?
Cl1A C26 1.635(14) . ?
N1 C5 1.360(5) . ?
N1 C2 1.365(5) . ?
C5 C4 1.383(6) . ?
C2 C3 1.373(6) . ?
C10 C6 1.393(7) . ?
C10 C9 1.409(7) . ?
C10 C15 1.502(7) . ?
C6 C11 1.523(8) . ?
C6 C7 1.407(7) . ?
C8 C9 1.411(8) . ?
C8 C7 1.412(7) . ?
C8 C13 1.507(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C16 1.504(7) . ?
C20 C19 1.414(7) . ?
C20 C16 1.421(7) . ?
C20 C25 1.500(7) . ?
C19 C18 1.417(7) . ?
C19 C24 1.510(7) . ?
C4 C3 1.400(6) . ?
C9 C14 1.509(7) . ?
C16 C17 1.409(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C7 1.512(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 C18 1.401(7) . ?
C17 C22 1.504(7) . ?
C18 C23 1.504(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Cl1B 1.667(13) . ?

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 I1 61.89(8) . . ?
N1 Dy1 C10 83.73(13) . . ?
N1 Dy1 C6 92.43(14) . . ?
N1 Dy1 C8 134.79(15) . . ?
N1 Dy1 C20 81.36(13) . . ?
N1 Dy1 C19 96.59(15) . . ?
N1 Dy1 C9 107.45(15) . . ?
N1 Dy1 C16 100.44(13) . . ?
N1 Dy1 C17 130.25(13) . . ?
N1 Dy1 C18 127.61(13) . . ?
N1 Dy1 C7 122.83(15) . . ?
C10 Dy1 I1 101.92(12) . . ?
C10 Dy1 C6 30.38(15) . . ?
C10 Dy1 C16 175.07(14) . . ?
C10 Dy1 C17 145.66(15) . . ?
C6 Dy1 I1 80.58(10) . . ?
C6 Dy1 C16 145.82(15) . . ?
C8 Dy1 I1 122.95(12) . . ?
C8 Dy1 C10 51.11(16) . . ?
C8 Dy1 C6 50.77(15) . . ?
C8 Dy1 C20 138.10(16) . . ?
C8 Dy1 C16 124.78(16) . . ?
C8 Dy1 C17 94.65(16) . . ?
C20 Dy1 I1 90.06(12) . . ?
C20 Dy1 C10 153.61(15) . . ?
C20 Dy1 C6 170.44(15) . . ?
C20 Dy1 C16 30.97(15) . . ?
C20 Dy1 C17 51.16(14) . . ?
C19 Dy1 I1 121.14(12) . . ?
C19 Dy1 C10 131.31(16) . . ?
C19 Dy1 C6 158.21(16) . . ?
C19 Dy1 C8 110.86(17) . . ?
C19 Dy1 C20 31.08(16) . . ?
C19 Dy1 C9 107.76(16) . . ?
C19 Dy1 C16 51.21(15) . . ?
C19 Dy1 C17 51.38(15) . . ?
C19 Dy1 C18 31.22(15) . . ?
C19 Dy1 C7 138.21(18) . . ?
C9 Dy1 I1 130.46(11) . . ?
C9 Dy1 C10 30.86(16) . . ?
C9 Dy1 C6 50.48(15) . . ?
C9 Dy1 C8 30.95(17) . . ?
C9 Dy1 C20 138.40(16) . . ?
C9 Dy1 C16 147.28(16) . . ?
C9 Dy1 C17 117.61(17) . . ?
C9 Dy1 C18 97.75(16) . . ?
C16 Dy1 I1 77.98(10) . . ?
C17 Dy1 I1 99.74(11) . . ?
C17 Dy1 C6 132.16(15) . . ?
C17 Dy1 C16 30.68(15) . . ?
C18 Dy1 I1 128.02(10) . . ?
C18 Dy1 C10 128.46(15) . . ?
C18 Dy1 C6 137.30(15) . . ?
C18 Dy1 C8 86.99(15) . . ?
C18 Dy1 C20 51.13(15) . . ?
C18 Dy1 C16 50.67(14) . . ?
C18 Dy1 C17 30.68(15) . . ?
C7 Dy1 I1 91.99(12) . . ?
C7 Dy1 C10 50.98(15) . . ?
C7 Dy1 C6 30.80(16) . . ?
C7 Dy1 C8 30.97(16) . . ?
C7 Dy1 C20 153.14(16) . . ?
C7 Dy1 C9 51.04(15) . . ?
C7 Dy1 C16 124.11(15) . . ?
C7 Dy1 C17 102.18(16) . . ?
C7 Dy1 C18 108.85(16) . . ?
C2 I1 Dy1 68.22(12) . . ?
C5 N1 Dy1 143.5(3) . . ?
C5 N1 C2 104.6(4) . . ?
C2 N1 Dy1 111.0(3) . . ?
N1 C5 I4 121.9(3) . . ?
N1 C5 C4 111.3(4) . . ?
C4 C5 I4 126.8(3) . . ?
N1 C2 I1 118.7(3) . . ?
N1 C2 C3 112.3(4) . . ?
C3 C2 I1 128.9(3) . . ?
C6 C10 Dy1 75.0(3) . . ?
C6 C10 C9 107.5(4) . . ?
C6 C10 C15 125.8(5) . . ?
C9 C10 Dy1 73.9(3) . . ?
C9 C10 C15 126.2(5) . . ?
C15 C10 Dy1 123.3(3) . . ?
C10 C6 Dy1 74.6(3) . . ?
C10 C6 C11 124.6(5) . . ?
C10 C6 C7 108.9(4) . . ?
C11 C6 Dy1 124.1(3) . . ?
C7 C6 Dy1 73.6(3) . . ?
C7 C6 C11 126.2(5) . . ?
C9 C8 Dy1 74.1(3) . . ?
C9 C8 C13 127.0(6) . . ?
C7 C8 Dy1 73.9(3) . . ?
C7 C8 C9 107.2(5) . . ?
C7 C8 C13 124.2(6) . . ?
C13 C8 Dy1 128.6(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.5(3) . . ?
C19 C20 C16 107.7(4) . . ?
C19 C20 C25 125.6(5) . . ?
C16 C20 Dy1 75.3(3) . . ?
C16 C20 C25 126.4(5) . . ?
C25 C20 Dy1 122.0(3) . . ?
C20 C19 Dy1 75.4(3) . . ?
C20 C19 C18 107.5(4) . . ?
C20 C19 C24 126.4(6) . . ?
C18 C19 Dy1 74.9(3) . . ?
C18 C19 C24 125.4(6) . . ?
C24 C19 Dy1 122.8(4) . . ?
C5 C4 I3 126.5(3) . . ?
C5 C4 C3 106.4(4) . . ?
C3 C4 I3 127.1(3) . . ?
C10 C9 Dy1 75.2(3) . . ?
C10 C9 C8 108.5(4) . . ?
C10 C9 C14 125.7(6) . . ?
C8 C9 Dy1 75.0(3) . . ?
C8 C9 C14 125.4(6) . . ?
C14 C9 Dy1 121.3(4) . . ?
C2 C3 I2 126.2(3) . . ?
C2 C3 C4 105.4(4) . . ?
C4 C3 I2 128.3(3) . . ?
C21 C16 Dy1 127.4(3) . . ?
C20 C16 Dy1 73.8(3) . . ?
C20 C16 C21 125.5(5) . . ?
C17 C16 Dy1 74.1(3) . . ?
C17 C16 C21 125.2(5) . . ?
C17 C16 C20 108.2(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.2(3) . . ?
C16 C17 C22 125.0(5) . . ?
C18 C17 Dy1 74.0(3) . . ?
C18 C17 C16 107.9(4) . . ?
C18 C17 C22 126.6(5) . . ?
C22 C17 Dy1 122.9(3) . . ?
C19 C18 Dy1 73.9(3) . . ?
C19 C18 C23 124.9(5) . . ?
C17 C18 Dy1 75.4(3) . . ?
C17 C18 C19 108.7(4) . . ?
C17 C18 C23 124.9(5) . . ?
C23 C18 Dy1 127.8(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.6(2) . . ?
C6 C7 C8 107.8(4) . . ?
C6 C7 C12 125.8(6) . . ?
C8 C7 Dy1 75.1(3) . . ?
C8 C7 C12 126.1(6) . . ?
C12 C7 Dy1 120.7(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.9 . . ?
Cl2 C26 H26D 106.9 . . ?
Cl2 C26 H26A 108.4 . . ?
Cl2 C26 H26B 108.4 . . ?
Cl1A C26 Cl2 121.8(7) . . ?
Cl1A C26 H26C 106.9 . . ?
Cl1A C26 H26D 106.9 . . ?
Cl1A C26 H26A 95.6 . . ?
Cl1A C26 H26B 113.7 . . ?
Cl1A C26 Cl1B 12.8(7) . . ?
H26C C26 H26D 106.7 . . ?
H26C C26 H26A 13.4 . . ?
H26C C26 H26B 95.8 . . ?
H26D C26 H26A 117.8 . . ?
H26D C26 H26B 11.2 . . ?
H26A C26 H26B 107.4 . . ?
Cl1B C26 Cl2 115.7(6) . . ?
Cl1B C26 H26C 119.5 . . ?
Cl1B C26 H26D 99.9 . . ?
Cl1B C26 H26A 108.4 . . ?
Cl1B C26 H26B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 13.5(7) . . . . ?
Dy1 N1 C5 C4 -167.0(4) . . . . ?
Dy1 N1 C2 I1 -5.3(4) . . . . ?
Dy1 N1 C2 C3 171.3(3) . . . . ?
Dy1 C10 C6 C11 121.0(5) . . . . ?
Dy1 C10 C6 C7 -66.2(3) . . . . ?
Dy1 C10 C9 C8 68.2(3) . . . . ?
Dy1 C10 C9 C14 -118.2(5) . . . . ?
Dy1 C6 C7 C8 -68.8(3) . . . . ?
Dy1 C6 C7 C12 117.7(5) . . . . ?
Dy1 C8 C9 C10 -68.4(3) . . . . ?
Dy1 C8 C9 C14 118.0(5) . . . . ?
Dy1 C8 C7 C6 69.2(3) . . . . ?
Dy1 C8 C7 C12 -117.3(5) . . . . ?
Dy1 C20 C19 C18 -68.6(3) . . . . ?
Dy1 C20 C19 C24 120.2(5) . . . . ?
Dy1 C20 C16 C21 -124.8(5) . . . . ?
Dy1 C20 C16 C17 66.7(3) . . . . ?
Dy1 C19 C18 C17 -67.9(3) . . . . ?
Dy1 C19 C18 C23 125.2(5) . . . . ?
Dy1 C16 C17 C18 67.3(3) . . . . ?
Dy1 C16 C17 C22 -120.1(5) . . . . ?
Dy1 C17 C18 C19 67.0(3) . . . . ?
Dy1 C17 C18 C23 -126.2(5) . . . . ?
I1 C2 C3 I2 -6.0(6) . . . . ?
I1 C2 C3 C4 176.9(3) . . . . ?
I4 C5 C4 I3 -0.7(6) . . . . ?
I4 C5 C4 C3 -179.6(3) . . . . ?
I3 C4 C3 I2 3.2(6) . . . . ?
I3 C4 C3 C2 -179.8(3) . . . . ?
N1 C5 C4 I3 179.8(3) . . . . ?
N1 C5 C4 C3 0.9(5) . . . . ?
N1 C2 C3 I2 177.8(3) . . . . ?
N1 C2 C3 C4 0.7(5) . . . . ?
C5 N1 C2 I1 -176.8(3) . . . . ?
C5 N1 C2 C3 -0.2(5) . . . . ?
C5 C4 C3 I2 -178.0(3) . . . . ?
C5 C4 C3 C2 -1.0(5) . . . . ?
C2 N1 C5 I4 -180.0(3) . . . . ?
C2 N1 C5 C4 -0.4(5) . . . . ?
C10 C6 C7 Dy1 66.9(3) . . . . ?
C10 C6 C7 C8 -2.0(5) . . . . ?
C10 C6 C7 C12 -175.5(5) . . . . ?
C6 C10 C9 Dy1 -68.1(3) . . . . ?
C6 C10 C9 C8 0.2(5) . . . . ?
C6 C10 C9 C14 173.7(5) . . . . ?
C21 C16 C17 Dy1 125.0(5) . . . . ?
C21 C16 C17 C18 -167.7(5) . . . . ?
C21 C16 C17 C22 4.9(8) . . . . ?
C20 C19 C18 Dy1 69.0(3) . . . . ?
C20 C19 C18 C17 1.1(5) . . . . ?
C20 C19 C18 C23 -165.8(5) . . . . ?
C20 C16 C17 Dy1 -66.5(3) . . . . ?
C20 C16 C17 C18 0.8(5) . . . . ?
C20 C16 C17 C22 173.4(5) . . . . ?
C19 C20 C16 Dy1 -66.9(3) . . . . ?
C19 C20 C16 C21 168.3(5) . . . . ?
C19 C20 C16 C17 -0.2(5) . . . . ?
C9 C10 C6 Dy1 67.3(3) . . . . ?
C9 C10 C6 C11 -171.6(5) . . . . ?
C9 C10 C6 C7 1.1(5) . . . . ?
C9 C8 C7 Dy1 -67.1(3) . . . . ?
C9 C8 C7 C6 2.0(5) . . . . ?
C9 C8 C7 C12 175.5(5) . . . . ?
C16 C20 C19 Dy1 68.1(3) . . . . ?
C16 C20 C19 C18 -0.6(5) . . . . ?
C16 C20 C19 C24 -171.7(5) . . . . ?
C16 C17 C18 Dy1 -68.2(3) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C16 C17 C18 C23 165.7(5) . . . . ?
C25 C20 C19 Dy1 -117.9(5) . . . . ?
C25 C20 C19 C18 173.5(5) . . . . ?
C25 C20 C19 C24 2.3(8) . . . . ?
C25 C20 C16 Dy1 119.2(5) . . . . ?
C25 C20 C16 C21 -5.6(8) . . . . ?
C25 C20 C16 C17 -174.1(5) . . . . ?
C15 C10 C6 Dy1 -120.6(5) . . . . ?
C15 C10 C6 C11 0.5(8) . . . . ?
C15 C10 C6 C7 173.2(5) . . . . ?
C15 C10 C9 Dy1 119.8(5) . . . . ?
C15 C10 C9 C8 -171.9(5) . . . . ?
C15 C10 C9 C14 1.6(8) . . . . ?
C11 C6 C7 Dy1 -120.5(5) . . . . ?
C11 C6 C7 C8 170.7(5) . . . . ?
C11 C6 C7 C12 -2.9(8) . . . . ?
C22 C17 C18 Dy1 119.4(5) . . . . ?
C22 C17 C18 C19 -173.6(5) . . . . ?
C22 C17 C18 C23 -6.7(8) . . . . ?
C7 C8 C9 Dy1 67.1(3) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C7 C8 C9 C14 -175.0(5) . . . . ?
C13 C8 C9 Dy1 -126.7(5) . . . . ?
C13 C8 C9 C10 164.9(5) . . . . ?
C13 C8 C9 C14 -8.7(8) . . . . ?
C13 C8 C7 Dy1 126.1(5) . . . . ?
C13 C8 C7 C6 -164.8(5) . . . . ?
C13 C8 C7 C12 8.7(8) . . . . ?
C24 C19 C18 Dy1 -119.7(5) . . . . ?
C24 C19 C18 C17 172.3(5) . . . . ?
C24 C19 C18 C23 5.5(8) . . . . ?

_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 2.339
_oxdiff_exptl_absorpt_empirical_full_min 0.560
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP300K
_database_code_depnum_ccdc_archive 'CCDC 2350193'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4206(3)
_cell_length_b                   14.4229(4)
_cell_length_c                   21.5777(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.327(3)
_cell_angle_gamma                90
_cell_volume                     3168.25(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16057
_cell_measurement_temperature    300.0(1)
_cell_measurement_theta_max      29.3590
_cell_measurement_theta_min      2.8180
_shelx_estimated_absorpt_T_max   0.535
_shelx_estimated_absorpt_T_min   0.210
_exptl_absorpt_coefficient_mu    6.439
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1241
1 1 0 0.1231
-1 1 0 0.1293
-1 -1 0 0.1498
0 0 1 0.0585
0 0 -1 0.0528
1 1 -2 0.0993
-1 -1 2 0.1399
-1 -1 -1 0.1333
0 1 -2 0.0924
-2 -1 -1 0.1448
0 1 2 0.0988
1 0 2 0.1081
1 0 -2 0.1036
7 6 21 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9803 -1.0971 -0.2671 -0.0783 -0.0142 0.0325
1.0662 0.9241 -0.2286 0.0038 0.0040 0.0859
-0.9803 1.0971 0.2671 0.0783 0.0142 -0.0325
-1.0662 -0.9241 0.2286 -0.0038 -0.0040 -0.0859
0.0501 -0.0224 0.9849 -0.0100 0.0322 0.0044
-0.0501 0.0224 -0.9849 0.0100 -0.0322 -0.0044
0.9661 0.9690 -2.1984 0.0239 -0.0605 0.0770
-0.9661 -0.9690 2.1984 -0.0239 0.0605 -0.0770
-1.1163 -0.9016 -0.7564 0.0063 -0.0363 -0.0903
-0.0572 1.0555 -1.9506 0.0612 -0.0554 0.0178
-2.1396 -0.8151 -0.5085 0.0435 -0.0312 -0.1495
0.1432 0.9657 1.9891 0.0210 0.0736 0.0356
1.1234 -0.1314 1.7220 -0.0574 0.0594 0.0681
0.9231 -0.0416 -2.2177 -0.0172 -0.0696 0.0503
7.3238 6.3418 20.8054 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.716
_diffrn_reflns_theta_min         2.449
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      300.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0346698000
_diffrn_orient_matrix_UB_12      0.0422462000
_diffrn_orient_matrix_UB_13      -0.0074761000
_diffrn_orient_matrix_UB_21      0.0036720000
_diffrn_orient_matrix_UB_22      0.0082166000
_diffrn_orient_matrix_UB_23      0.0327415000
_diffrn_orient_matrix_UB_31      0.0603196000
_diffrn_orient_matrix_UB_32      0.0238048000
_diffrn_orient_matrix_UB_33      0.0019873000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6424
_reflns_number_total             9054
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         9054
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80397(2) 0.71664(2) 0.33850(2) 0.03525(7) Uani 1 1 d . . . . .
I1 I 0.52343(3) 0.61843(2) 0.27861(2) 0.05221(10) Uani 1 1 d . . . . .
I4 I 0.82273(4) 0.93932(2) 0.20089(2) 0.06080(11) Uani 1 1 d . . . . .
I3 I 0.48839(4) 0.93879(3) 0.08271(2) 0.06137(11) Uani 1 1 d . . . . .
I2 I 0.29483(4) 0.72543(3) 0.12866(3) 0.07814(14) Uani 1 1 d . . . . .
Cl2 Cl 0.6086(3) 0.62690(16) 0.07806(11) 0.1106(7) Uani 1 1 d . . . . .
Cl1A Cl 0.6939(10) 0.4457(8) 0.0403(7) 0.160(5) Uani 0.5 1 d . U P A 1
N1 N 0.6783(4) 0.7751(2) 0.24083(18) 0.0399(8) Uani 1 1 d . . . . .
C5 C 0.6696(4) 0.8459(3) 0.1981(2) 0.0397(9) Uani 1 1 d . . . . .
C2 C 0.5611(4) 0.7299(3) 0.2238(2) 0.0416(10) Uani 1 1 d . . . . .
C10 C 0.9584(5) 0.6494(4) 0.2660(2) 0.0505(12) Uani 1 1 d . . . . .
C6 C 0.8879(5) 0.5721(3) 0.2821(3) 0.0499(12) Uani 1 1 d . . . . .
C8 C 1.0269(5) 0.6220(4) 0.3725(3) 0.0539(13) Uani 1 1 d . . . . .
C21 C 0.5223(6) 0.7346(5) 0.4240(3) 0.0755(19) Uani 1 1 d . . . . .
H21A H 0.461111 0.744673 0.384469 0.113 Uiso 1 1 calc R U . . .
H21B H 0.492405 0.766386 0.457336 0.113 Uiso 1 1 calc R U . . .
H21C H 0.528742 0.669442 0.433055 0.113 Uiso 1 1 calc R U . . .
C20 C 0.6784(6) 0.8512(3) 0.3843(2) 0.0521(12) Uani 1 1 d . . . . .
C19 C 0.8142(5) 0.8723(3) 0.4028(3) 0.0505(12) Uani 1 1 d . . . . .
C4 C 0.5512(4) 0.8453(3) 0.1562(2) 0.0411(10) Uani 1 1 d . . . . .
C9 C 1.0423(5) 0.6793(4) 0.3218(3) 0.0557(13) Uani 1 1 d . . . . .
C3 C 0.4793(4) 0.7707(3) 0.1726(2) 0.0427(10) Uani 1 1 d . . . . .
C16 C 0.6558(5) 0.7715(3) 0.4192(2) 0.0461(11) Uani 1 1 d . . . . .
C25 C 0.5759(7) 0.9093(5) 0.3426(3) 0.084(2) Uani 1 1 d . . . . .
H25A H 0.613746 0.940010 0.311278 0.127 Uiso 1 1 calc R U . . .
H25B H 0.543364 0.954773 0.367883 0.127 Uiso 1 1 calc R U . . .
H25C H 0.504830 0.870433 0.321841 0.127 Uiso 1 1 calc R U . . .
C15 C 0.9540(8) 0.6809(5) 0.1999(3) 0.086(2) Uani 1 1 d . . . . .
H15A H 0.864906 0.679793 0.176177 0.129 Uiso 1 1 calc R U . . .
H15B H 1.006655 0.640378 0.180223 0.129 Uiso 1 1 calc R U . . .
H15C H 0.987733 0.742958 0.200573 0.129 Uiso 1 1 calc R U . . .
C12 C 0.8863(8) 0.4771(5) 0.3839(4) 0.094(3) Uani 1 1 d . . . . .
H12A H 0.903720 0.492454 0.428218 0.141 Uiso 1 1 calc R U . . .
H12B H 0.934270 0.422192 0.377842 0.141 Uiso 1 1 calc R U . . .
H12C H 0.793932 0.466109 0.369094 0.141 Uiso 1 1 calc R U . . .
C11 C 0.8002(7) 0.5093(5) 0.2342(4) 0.090(2) Uani 1 1 d . . . . .
H11A H 0.747011 0.471757 0.255536 0.135 Uiso 1 1 calc R U . . .
H11B H 0.853779 0.469982 0.214203 0.135 Uiso 1 1 calc R U . . .
H11C H 0.744502 0.546562 0.202581 0.135 Uiso 1 1 calc R U . . .
C14 C 1.1424(7) 0.7559(5) 0.3249(5) 0.103(3) Uani 1 1 d . . . . .
H14A H 1.100325 0.810166 0.304179 0.154 Uiso 1 1 calc R U . . .
H14B H 1.210336 0.736073 0.304049 0.154 Uiso 1 1 calc R U . . .
H14C H 1.180073 0.770006 0.368456 0.154 Uiso 1 1 calc R U . . .
C17 C 0.7758(5) 0.7434(3) 0.4566(2) 0.0457(11) Uani 1 1 d . . . . .
C18 C 0.8733(5) 0.8057(3) 0.4477(2) 0.0473(11) Uani 1 1 d . . . . .
C22 C 0.7931(8) 0.6664(5) 0.5058(3) 0.081(2) Uani 1 1 d . . . . .
H22A H 0.713721 0.630718 0.500188 0.121 Uiso 1 1 calc R U . . .
H22B H 0.812341 0.692980 0.547525 0.121 Uiso 1 1 calc R U . . .
H22C H 0.864273 0.626898 0.500658 0.121 Uiso 1 1 calc R U . . .
C7 C 0.9284(5) 0.5560(3) 0.3473(3) 0.0505(12) Uani 1 1 d . . . . .
C23 C 1.0097(6) 0.8135(6) 0.4897(4) 0.088(2) Uani 1 1 d . . . . .
H23A H 1.045630 0.752609 0.499279 0.132 Uiso 1 1 calc R U . . .
H23B H 1.004349 0.844716 0.528320 0.132 Uiso 1 1 calc R U . . .
H23C H 1.065320 0.848147 0.467930 0.132 Uiso 1 1 calc R U . . .
C13 C 1.1164(8) 0.6167(6) 0.4365(3) 0.105(3) Uani 1 1 d . . . . .
H13A H 1.156310 0.676152 0.447379 0.158 Uiso 1 1 calc R U . . .
H13B H 1.183455 0.571357 0.435761 0.158 Uiso 1 1 calc R U . . .
H13C H 1.066828 0.599241 0.467363 0.158 Uiso 1 1 calc R U . . .
C24 C 0.8815(9) 0.9596(5) 0.3853(4) 0.096(3) Uani 1 1 d . . . . .
H24A H 0.964926 0.943395 0.376254 0.145 Uiso 1 1 calc R U . . .
H24B H 0.894444 1.002494 0.420096 0.145 Uiso 1 1 calc R U . . .
H24C H 0.827326 0.987792 0.348530 0.145 Uiso 1 1 calc R U . . .
C26 C 0.6914(13) 0.5603(6) 0.0355(5) 0.139(4) Uani 1 1 d . . . . .
H26C H 0.657833 0.575606 -0.008807 0.167 Uiso 0.5 1 calc R U P A 1
H26D H 0.782117 0.580723 0.045804 0.167 Uiso 0.5 1 calc R U P A 1
H26A H 0.644731 0.561346 -0.008543 0.167 Uiso 0.5 1 calc R U P A -1
H26B H 0.777096 0.587761 0.037412 0.167 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7119(12) 0.4526(7) 0.0582(5) 0.132(4) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2572(4) . ?
Dy1 N1 2.385(4) . ?
Dy1 C10 2.655(5) . ?
Dy1 C6 2.655(4) . ?
Dy1 C8 2.658(5) . ?
Dy1 C20 2.647(5) . ?
Dy1 C19 2.630(5) . ?
Dy1 C9 2.640(5) . ?
Dy1 C16 2.682(5) . ?
Dy1 C17 2.655(5) . ?
Dy1 C18 2.644(5) . ?
Dy1 C7 2.642(4) . ?
I1 C2 2.083(4) . ?
I4 C5 2.080(4) . ?
I3 C4 2.078(5) . ?
I2 C3 2.059(5) . ?
Cl2 C26 1.689(9) . ?
Cl1A C26 1.655(14) . ?
N1 C5 1.365(5) . ?
N1 C2 1.363(6) . ?
C5 C4 1.365(6) . ?
C2 C3 1.374(7) . ?
C10 C6 1.418(7) . ?
C10 C9 1.395(8) . ?
C10 C15 1.490(8) . ?
C6 C11 1.524(8) . ?
C6 C7 1.399(8) . ?
C8 C9 1.407(8) . ?
C8 C7 1.420(8) . ?
C8 C13 1.494(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C16 1.513(8) . ?
C20 C19 1.419(8) . ?
C20 C16 1.421(7) . ?
C20 C25 1.498(7) . ?
C19 C18 1.410(7) . ?
C19 C24 1.527(8) . ?
C4 C3 1.400(6) . ?
C9 C14 1.511(8) . ?
C16 C17 1.396(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C7 1.504(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 C18 1.400(7) . ?
C17 C22 1.519(7) . ?
C18 C23 1.517(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Cl1B 1.629(12) . ?

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 I1 61.71(9) . . ?
N1 Dy1 C10 84.07(14) . . ?
N1 Dy1 C6 92.60(15) . . ?
N1 Dy1 C8 135.05(15) . . ?
N1 Dy1 C20 81.30(14) . . ?
N1 Dy1 C19 96.70(15) . . ?
N1 Dy1 C9 107.85(17) . . ?
N1 Dy1 C16 100.70(14) . . ?
N1 Dy1 C17 130.11(14) . . ?
N1 Dy1 C18 127.55(14) . . ?
N1 Dy1 C7 122.82(16) . . ?
C10 Dy1 I1 102.30(12) . . ?
C10 Dy1 C8 51.02(16) . . ?
C10 Dy1 C16 174.63(15) . . ?
C6 Dy1 I1 80.34(11) . . ?
C6 Dy1 C10 30.98(16) . . ?
C6 Dy1 C8 50.89(16) . . ?
C6 Dy1 C16 145.21(16) . . ?
C6 Dy1 C17 131.98(16) . . ?
C8 Dy1 I1 122.92(12) . . ?
C8 Dy1 C16 124.25(16) . . ?
C20 Dy1 I1 89.64(13) . . ?
C20 Dy1 C10 153.87(17) . . ?
C20 Dy1 C6 169.88(17) . . ?
C20 Dy1 C8 138.23(17) . . ?
C20 Dy1 C16 30.92(15) . . ?
C20 Dy1 C17 50.97(15) . . ?
C19 Dy1 I1 120.82(12) . . ?
C19 Dy1 C10 131.40(17) . . ?
C19 Dy1 C6 158.80(16) . . ?
C19 Dy1 C8 111.01(18) . . ?
C19 Dy1 C20 31.19(17) . . ?
C19 Dy1 C9 108.24(17) . . ?
C19 Dy1 C16 50.91(15) . . ?
C19 Dy1 C17 50.95(15) . . ?
C19 Dy1 C18 31.02(16) . . ?
C19 Dy1 C7 138.34(18) . . ?
C9 Dy1 I1 130.38(12) . . ?
C9 Dy1 C10 30.56(17) . . ?
C9 Dy1 C6 50.62(16) . . ?
C9 Dy1 C8 30.79(17) . . ?
C9 Dy1 C20 139.02(18) . . ?
C9 Dy1 C16 146.90(18) . . ?
C9 Dy1 C17 117.45(18) . . ?
C9 Dy1 C18 97.73(17) . . ?
C9 Dy1 C7 50.91(16) . . ?
C16 Dy1 I1 78.09(11) . . ?
C17 Dy1 I1 99.80(11) . . ?
C17 Dy1 C10 145.43(15) . . ?
C17 Dy1 C8 94.55(16) . . ?
C17 Dy1 C16 30.31(15) . . ?
C18 Dy1 I1 128.03(11) . . ?
C18 Dy1 C10 128.11(16) . . ?
C18 Dy1 C6 137.35(16) . . ?
C18 Dy1 C8 86.97(16) . . ?
C18 Dy1 C20 51.27(16) . . ?
C18 Dy1 C16 50.50(15) . . ?
C18 Dy1 C17 30.64(16) . . ?
C7 Dy1 I1 91.85(12) . . ?
C7 Dy1 C10 51.09(16) . . ?
C7 Dy1 C6 30.63(17) . . ?
C7 Dy1 C8 31.08(17) . . ?
C7 Dy1 C20 152.90(16) . . ?
C7 Dy1 C16 123.63(16) . . ?
C7 Dy1 C17 102.22(16) . . ?
C7 Dy1 C18 108.97(17) . . ?
C2 I1 Dy1 68.14(13) . . ?
C5 N1 Dy1 143.7(3) . . ?
C2 N1 Dy1 111.2(3) . . ?
C2 N1 C5 104.4(4) . . ?
N1 C5 I4 121.7(3) . . ?
N1 C5 C4 111.3(4) . . ?
C4 C5 I4 127.0(3) . . ?
N1 C2 I1 118.8(3) . . ?
N1 C2 C3 112.3(4) . . ?
C3 C2 I1 128.8(3) . . ?
C6 C10 Dy1 74.5(3) . . ?
C6 C10 C15 124.2(6) . . ?
C9 C10 Dy1 74.1(3) . . ?
C9 C10 C6 107.1(5) . . ?
C9 C10 C15 128.1(6) . . ?
C15 C10 Dy1 123.6(4) . . ?
C10 C6 Dy1 74.5(3) . . ?
C10 C6 C11 124.6(6) . . ?
C11 C6 Dy1 124.7(4) . . ?
C7 C6 Dy1 74.2(3) . . ?
C7 C6 C10 108.4(5) . . ?
C7 C6 C11 126.3(6) . . ?
C9 C8 Dy1 73.9(3) . . ?
C9 C8 C7 106.8(5) . . ?
C9 C8 C13 126.6(6) . . ?
C7 C8 Dy1 73.8(3) . . ?
C7 C8 C13 125.2(6) . . ?
C13 C8 Dy1 128.1(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.7(3) . . ?
C19 C20 C16 107.0(4) . . ?
C19 C20 C25 126.1(6) . . ?
C16 C20 Dy1 75.9(3) . . ?
C16 C20 C25 126.4(6) . . ?
C25 C20 Dy1 122.1(4) . . ?
C20 C19 Dy1 75.1(3) . . ?
C20 C19 C24 126.2(6) . . ?
C18 C19 Dy1 75.1(3) . . ?
C18 C19 C20 108.1(4) . . ?
C18 C19 C24 125.1(6) . . ?
C24 C19 Dy1 122.9(4) . . ?
C5 C4 I3 126.5(3) . . ?
C5 C4 C3 107.1(4) . . ?
C3 C4 I3 126.4(3) . . ?
C10 C9 Dy1 75.3(3) . . ?
C10 C9 C8 109.5(5) . . ?
C10 C9 C14 124.3(6) . . ?
C8 C9 Dy1 75.3(3) . . ?
C8 C9 C14 125.9(6) . . ?
C14 C9 Dy1 120.4(4) . . ?
C2 C3 I2 126.3(3) . . ?
C2 C3 C4 105.0(4) . . ?
C4 C3 I2 128.6(4) . . ?
C21 C16 Dy1 127.2(4) . . ?
C20 C16 Dy1 73.2(3) . . ?
C20 C16 C21 125.4(5) . . ?
C17 C16 Dy1 73.8(3) . . ?
C17 C16 C21 125.6(5) . . ?
C17 C16 C20 108.2(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.9(3) . . ?
C16 C17 C18 108.7(4) . . ?
C16 C17 C22 125.1(5) . . ?
C18 C17 Dy1 74.2(3) . . ?
C18 C17 C22 125.7(5) . . ?
C22 C17 Dy1 122.9(4) . . ?
C19 C18 Dy1 73.9(3) . . ?
C19 C18 C23 125.1(5) . . ?
C17 C18 Dy1 75.1(3) . . ?
C17 C18 C19 108.0(4) . . ?
C17 C18 C23 125.5(6) . . ?
C23 C18 Dy1 127.7(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.2(3) . . ?
C6 C7 C8 108.2(5) . . ?
C6 C7 C12 126.5(6) . . ?
C8 C7 Dy1 75.1(3) . . ?
C8 C7 C12 125.1(6) . . ?
C12 C7 Dy1 120.5(4) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.7 . . ?
Cl2 C26 H26D 106.7 . . ?
Cl2 C26 H26A 108.4 . . ?
Cl2 C26 H26B 108.4 . . ?
Cl1A C26 Cl2 122.5(7) . . ?
Cl1A C26 H26C 106.7 . . ?
Cl1A C26 H26D 106.7 . . ?
Cl1A C26 H26A 94.4 . . ?
Cl1A C26 H26B 113.8 . . ?
H26C C26 H26D 106.6 . . ?
H26C C26 H26A 14.7 . . ?
H26C C26 H26B 94.8 . . ?
H26D C26 H26A 118.7 . . ?
H26D C26 H26B 12.1 . . ?
H26A C26 H26B 107.5 . . ?
Cl1B C26 Cl2 115.4(6) . . ?
Cl1B C26 Cl1A 14.1(8) . . ?
Cl1B C26 H26C 120.7 . . ?
Cl1B C26 H26D 99.3 . . ?
Cl1B C26 H26A 108.4 . . ?
Cl1B C26 H26B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 12.4(7) . . . . ?
Dy1 N1 C5 C4 -167.5(4) . . . . ?
Dy1 N1 C2 I1 -4.8(4) . . . . ?
Dy1 N1 C2 C3 171.5(3) . . . . ?
Dy1 C10 C6 C11 121.8(5) . . . . ?
Dy1 C10 C6 C7 -67.0(3) . . . . ?
Dy1 C10 C9 C8 68.3(3) . . . . ?
Dy1 C10 C9 C14 -117.0(5) . . . . ?
Dy1 C6 C7 C8 -68.5(3) . . . . ?
Dy1 C6 C7 C12 117.3(5) . . . . ?
Dy1 C8 C9 C10 -68.3(4) . . . . ?
Dy1 C8 C9 C14 117.1(6) . . . . ?
Dy1 C8 C7 C6 68.6(3) . . . . ?
Dy1 C8 C7 C12 -117.1(5) . . . . ?
Dy1 C20 C19 C18 -68.5(3) . . . . ?
Dy1 C20 C19 C24 120.1(5) . . . . ?
Dy1 C20 C16 C21 -124.1(5) . . . . ?
Dy1 C20 C16 C17 66.0(3) . . . . ?
Dy1 C19 C18 C17 -68.0(3) . . . . ?
Dy1 C19 C18 C23 125.1(5) . . . . ?
Dy1 C16 C17 C18 67.6(3) . . . . ?
Dy1 C16 C17 C22 -120.5(5) . . . . ?
Dy1 C17 C18 C19 67.2(3) . . . . ?
Dy1 C17 C18 C23 -125.9(5) . . . . ?
I1 C2 C3 I2 -5.8(7) . . . . ?
I1 C2 C3 C4 176.8(3) . . . . ?
I4 C5 C4 I3 -0.5(6) . . . . ?
I4 C5 C4 C3 -179.6(3) . . . . ?
I3 C4 C3 I2 2.9(6) . . . . ?
I3 C4 C3 C2 -179.8(3) . . . . ?
N1 C5 C4 I3 179.3(3) . . . . ?
N1 C5 C4 C3 0.3(5) . . . . ?
N1 C2 C3 I2 178.4(3) . . . . ?
N1 C2 C3 C4 1.0(6) . . . . ?
C5 N1 C2 I1 -177.1(3) . . . . ?
C5 N1 C2 C3 -0.8(5) . . . . ?
C5 C4 C3 I2 -178.0(3) . . . . ?
C5 C4 C3 C2 -0.7(5) . . . . ?
C2 N1 C5 I4 -179.8(3) . . . . ?
C2 N1 C5 C4 0.3(5) . . . . ?
C10 C6 C7 Dy1 67.3(3) . . . . ?
C10 C6 C7 C8 -1.3(5) . . . . ?
C10 C6 C7 C12 -175.4(5) . . . . ?
C6 C10 C9 Dy1 -67.8(3) . . . . ?
C6 C10 C9 C8 0.5(6) . . . . ?
C6 C10 C9 C14 175.2(5) . . . . ?
C21 C16 C17 Dy1 124.5(5) . . . . ?
C21 C16 C17 C18 -167.9(5) . . . . ?
C21 C16 C17 C22 4.0(8) . . . . ?
C20 C19 C18 Dy1 68.5(3) . . . . ?
C20 C19 C18 C17 0.5(5) . . . . ?
C20 C19 C18 C23 -166.4(5) . . . . ?
C20 C16 C17 Dy1 -65.6(3) . . . . ?
C20 C16 C17 C18 2.0(5) . . . . ?
C20 C16 C17 C22 173.9(5) . . . . ?
C19 C20 C16 Dy1 -67.7(3) . . . . ?
C19 C20 C16 C21 168.2(5) . . . . ?
C19 C20 C16 C17 -1.7(5) . . . . ?
C9 C10 C6 Dy1 67.5(3) . . . . ?
C9 C10 C6 C11 -170.7(5) . . . . ?
C9 C10 C6 C7 0.5(5) . . . . ?
C9 C8 C7 Dy1 -67.0(3) . . . . ?
C9 C8 C7 C6 1.6(5) . . . . ?
C9 C8 C7 C12 175.8(5) . . . . ?
C16 C20 C19 Dy1 69.2(3) . . . . ?
C16 C20 C19 C18 0.7(5) . . . . ?
C16 C20 C19 C24 -170.7(5) . . . . ?
C16 C17 C18 Dy1 -68.7(3) . . . . ?
C16 C17 C18 C19 -1.5(5) . . . . ?
C16 C17 C18 C23 165.3(5) . . . . ?
C25 C20 C19 Dy1 -118.2(5) . . . . ?
C25 C20 C19 C18 173.3(5) . . . . ?
C25 C20 C19 C24 1.9(9) . . . . ?
C25 C20 C16 Dy1 119.7(5) . . . . ?
C25 C20 C16 C21 -4.4(8) . . . . ?
C25 C20 C16 C17 -174.2(5) . . . . ?
C15 C10 C6 Dy1 -120.4(5) . . . . ?
C15 C10 C6 C11 1.3(8) . . . . ?
C15 C10 C6 C7 172.5(5) . . . . ?
C15 C10 C9 Dy1 120.6(6) . . . . ?
C15 C10 C9 C8 -171.2(5) . . . . ?
C15 C10 C9 C14 3.6(9) . . . . ?
C11 C6 C7 Dy1 -121.7(5) . . . . ?
C11 C6 C7 C8 169.8(5) . . . . ?
C11 C6 C7 C12 -4.4(8) . . . . ?
C22 C17 C18 Dy1 119.4(5) . . . . ?
C22 C17 C18 C19 -173.3(5) . . . . ?
C22 C17 C18 C23 -6.5(8) . . . . ?
C7 C8 C9 Dy1 67.0(3) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C7 C8 C9 C14 -175.9(5) . . . . ?
C13 C8 C9 Dy1 -125.8(5) . . . . ?
C13 C8 C9 C10 165.9(5) . . . . ?
C13 C8 C9 C14 -8.7(9) . . . . ?
C13 C8 C7 Dy1 125.6(5) . . . . ?
C13 C8 C7 C6 -165.8(5) . . . . ?
C13 C8 C7 C12 8.5(8) . . . . ?
C24 C19 C18 Dy1 -119.9(5) . . . . ?
C24 C19 C18 C17 172.1(5) . . . . ?
C24 C19 C18 C23 5.2(8) . . . . ?

_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 2.611
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP170K
_database_code_depnum_ccdc_archive 'CCDC 2350198'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3485(2)
_cell_length_b                   14.3166(3)
_cell_length_c                   21.2970(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.719(2)
_cell_angle_gamma                90
_cell_volume                     3089.48(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20202
_cell_measurement_temperature    170.0(1)
_cell_measurement_theta_max      31.4360
_cell_measurement_theta_min      2.6620
_shelx_estimated_absorpt_T_max   0.528
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    6.603
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1241
1 1 0 0.1231
-1 1 0 0.1293
-1 -1 0 0.1498
0 0 1 0.0585
0 0 -1 0.0528
1 1 -2 0.0993
-1 -1 2 0.1399
-1 -1 -1 0.1333
0 1 -2 0.0924
-2 -1 -1 0.1448
0 1 2 0.0988
1 0 2 0.1081
1 0 -2 0.1036
6 7 22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0015 -1.0154 -0.0562 -0.0783 -0.0142 0.0325
1.0080 0.9947 -0.0019 0.0038 0.0040 0.0859
-1.0015 1.0154 0.0562 0.0783 0.0142 -0.0325
-1.0080 -0.9947 0.0019 -0.0038 -0.0040 -0.0859
0.0046 -0.0138 0.9992 -0.0100 0.0322 0.0044
-0.0046 0.0138 -0.9992 0.0100 -0.0322 -0.0044
0.9989 1.0222 -2.0003 0.0239 -0.0605 0.0770
-0.9989 -1.0222 2.0003 -0.0239 0.0605 -0.0770
-1.0126 -0.9809 -0.9974 0.0063 -0.0363 -0.0903
-0.0059 1.0325 -1.9713 0.0612 -0.0554 0.0178
-2.0174 -0.9706 -0.9683 0.0435 -0.0312 -0.1495
0.0124 0.9775 2.0256 0.0210 0.0736 0.0356
1.0139 -0.0379 1.9694 -0.0574 0.0594 0.0681
0.9957 0.0172 -2.0275 -0.0172 -0.0696 0.0503
5.9079 6.9344 22.4424 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38295
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.679
_diffrn_reflns_theta_min         2.463
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0369450000
_diffrn_orient_matrix_UB_12      0.0412267000
_diffrn_orient_matrix_UB_13      -0.0093198000
_diffrn_orient_matrix_UB_21      -0.0040230000
_diffrn_orient_matrix_UB_22      0.0081836000
_diffrn_orient_matrix_UB_23      0.0324038000
_diffrn_orient_matrix_UB_31      0.0592897000
_diffrn_orient_matrix_UB_32      0.0262405000
_diffrn_orient_matrix_UB_33      0.0045380000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7171
_reflns_number_total             8797
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8797
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H(0.5) HA(0.5) HB(0.5) HC(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H,HA), C26(HB,HC)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80470(2) 0.71434(2) 0.33942(2) 0.01847(5) Uani 1 1 d . . . . .
I1 I 0.52514(2) 0.61442(2) 0.28190(2) 0.02635(6) Uani 1 1 d . . . . .
I4 I 0.82055(2) 0.93969(2) 0.20076(2) 0.03037(7) Uani 1 1 d . . . . .
I3 I 0.48319(3) 0.93611(2) 0.08155(2) 0.03080(7) Uani 1 1 d . . . . .
I2 I 0.29201(3) 0.72004(2) 0.13074(2) 0.04127(8) Uani 1 1 d . . . . .
Cl2 Cl 0.60952(13) 0.62830(9) 0.07964(6) 0.0519(3) Uani 1 1 d . . . . .
Cl1A Cl 0.6882(10) 0.4465(6) 0.0382(5) 0.109(3) Uani 0.5 1 d . U P A 1
N1 N 0.6776(3) 0.77349(19) 0.24179(14) 0.0215(6) Uani 1 1 d . . . . .
C5 C 0.6683(3) 0.8449(2) 0.19808(17) 0.0213(7) Uani 1 1 d . . . . .
C2 C 0.5603(3) 0.7275(2) 0.22568(17) 0.0216(7) Uani 1 1 d . . . . .
C10 C 0.9575(3) 0.6479(2) 0.26365(18) 0.0243(7) Uani 1 1 d . . . . .
C6 C 0.8877(4) 0.5701(2) 0.27990(19) 0.0254(7) Uani 1 1 d . . . . .
C8 C 1.0288(4) 0.6197(3) 0.37098(19) 0.0296(8) Uani 1 1 d . . . . .
C21 C 0.5190(4) 0.7388(3) 0.4238(2) 0.0367(9) Uani 1 1 d . . . . .
H21A H 0.455511 0.759256 0.385655 0.055 Uiso 1 1 calc R U . . .
H21B H 0.493372 0.763982 0.462275 0.055 Uiso 1 1 calc R U . . .
H21C H 0.519918 0.670407 0.425778 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6836(4) 0.8539(2) 0.38599(18) 0.0266(8) Uani 1 1 d . . . . .
C19 C 0.8206(4) 0.8710(2) 0.40432(19) 0.0279(8) Uani 1 1 d . . . . .
C4 C 0.5478(3) 0.8436(2) 0.15624(17) 0.0221(7) Uani 1 1 d . . . . .
C9 C 1.0441(3) 0.6792(2) 0.3201(2) 0.0285(8) Uani 1 1 d . . . . .
C3 C 0.4768(3) 0.7671(2) 0.17385(18) 0.0241(7) Uani 1 1 d . . . . .
C16 C 0.6549(4) 0.7738(2) 0.42020(18) 0.0233(7) Uani 1 1 d . . . . .
C25 C 0.5844(5) 0.9148(3) 0.3432(2) 0.0424(11) Uani 1 1 d . . . . .
H25A H 0.627868 0.948736 0.313331 0.064 Uiso 1 1 calc R U . . .
H25B H 0.547052 0.959593 0.369502 0.064 Uiso 1 1 calc R U . . .
H25C H 0.513571 0.875850 0.319041 0.064 Uiso 1 1 calc R U . . .
C15 C 0.9519(5) 0.6828(3) 0.1967(2) 0.0415(10) Uani 1 1 d . . . . .
H15A H 0.859638 0.687785 0.174202 0.062 Uiso 1 1 calc R U . . .
H15B H 0.998645 0.639117 0.173706 0.062 Uiso 1 1 calc R U . . .
H15C H 0.993866 0.744412 0.198357 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8880(5) 0.4725(3) 0.3831(3) 0.0483(12) Uani 1 1 d . . . . .
H12A H 0.888578 0.491930 0.427284 0.072 Uiso 1 1 calc R U . . .
H12B H 0.949364 0.420296 0.383372 0.072 Uiso 1 1 calc R U . . .
H12C H 0.798783 0.452798 0.362482 0.072 Uiso 1 1 calc R U . . .
C11 C 0.8003(4) 0.5078(3) 0.2320(2) 0.0428(11) Uani 1 1 d . . . . .
H11A H 0.755152 0.462850 0.254755 0.064 Uiso 1 1 calc R U . . .
H11B H 0.854273 0.474150 0.206531 0.064 Uiso 1 1 calc R U . . .
H11C H 0.734706 0.546014 0.203477 0.064 Uiso 1 1 calc R U . . .
C14 C 1.1458(4) 0.7552(3) 0.3224(3) 0.0502(13) Uani 1 1 d . . . . .
H14A H 1.108118 0.806675 0.294213 0.075 Uiso 1 1 calc R U . . .
H14B H 1.223096 0.730133 0.308101 0.075 Uiso 1 1 calc R U . . .
H14C H 1.172452 0.778302 0.366486 0.075 Uiso 1 1 calc R U . . .
C17 C 0.7743(4) 0.7408(3) 0.45926(18) 0.0250(7) Uani 1 1 d . . . . .
C18 C 0.8765(4) 0.8023(3) 0.45019(18) 0.0254(7) Uani 1 1 d . . . . .
C22 C 0.7856(4) 0.6632(3) 0.5071(2) 0.0374(9) Uani 1 1 d . . . . .
H22A H 0.731794 0.610200 0.487977 0.056 Uiso 1 1 calc R U . . .
H22B H 0.754414 0.684924 0.545050 0.056 Uiso 1 1 calc R U . . .
H22C H 0.878063 0.643767 0.519569 0.056 Uiso 1 1 calc R U . . .
C7 C 0.9298(4) 0.5529(2) 0.3466(2) 0.0288(8) Uani 1 1 d . . . . .
C23 C 1.0119(4) 0.8077(3) 0.4927(2) 0.0410(10) Uani 1 1 d . . . . .
H23A H 1.033039 0.747945 0.514869 0.061 Uiso 1 1 calc R U . . .
H23B H 1.013385 0.857535 0.524409 0.061 Uiso 1 1 calc R U . . .
H23C H 1.077360 0.821157 0.466520 0.061 Uiso 1 1 calc R U . . .
C13 C 1.1201(5) 0.6129(4) 0.4352(2) 0.0553(14) Uani 1 1 d . . . . .
H13A H 1.171704 0.670587 0.443748 0.083 Uiso 1 1 calc R U . . .
H13B H 1.179881 0.559805 0.435312 0.083 Uiso 1 1 calc R U . . .
H13C H 1.068388 0.603919 0.468504 0.083 Uiso 1 1 calc R U . . .
C24 C 0.8966(5) 0.9557(3) 0.3875(2) 0.0449(11) Uani 1 1 d . . . . .
H24A H 0.974343 0.934593 0.371778 0.067 Uiso 1 1 calc R U . . .
H24B H 0.924732 0.994333 0.425844 0.067 Uiso 1 1 calc R U . . .
H24C H 0.839529 0.992472 0.354176 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7001(10) 0.5594(4) 0.0382(4) 0.100(3) Uani 1 1 d . . . . .
H H 0.678418 0.579726 -0.007120 0.120 Uiso 0.5 1 calc R U P A 1
HA H 0.794188 0.574776 0.054512 0.120 Uiso 0.5 1 calc R U P A 1
HB H 0.664097 0.566725 -0.008255 0.120 Uiso 0.5 1 calc R U P A -1
HC H 0.792163 0.582471 0.046790 0.120 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7020(8) 0.4424(5) 0.0568(3) 0.0543(14) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2368(3) . ?
Dy1 N1 2.379(3) . ?
Dy1 C10 2.655(3) . ?
Dy1 C6 2.655(3) . ?
Dy1 C8 2.652(3) . ?
Dy1 C20 2.655(3) . ?
Dy1 C19 2.622(4) . ?
Dy1 C9 2.641(3) . ?
Dy1 C16 2.678(3) . ?
Dy1 C17 2.662(4) . ?
Dy1 C18 2.644(4) . ?
Dy1 C7 2.639(3) . ?
I1 C2 2.089(3) . ?
I4 C5 2.071(3) . ?
I3 C4 2.074(3) . ?
I2 C3 2.059(4) . ?
Cl2 C26 1.722(6) . ?
Cl1A C26 1.621(10) . ?
N1 C5 1.373(4) . ?
N1 C2 1.363(4) . ?
C5 C4 1.378(5) . ?
C2 C3 1.378(5) . ?
C10 C6 1.408(5) . ?
C10 C9 1.418(5) . ?
C10 C15 1.502(5) . ?
C6 C11 1.511(5) . ?
C6 C7 1.421(6) . ?
C8 C9 1.413(6) . ?
C8 C7 1.421(6) . ?
C8 C13 1.499(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.510(5) . ?
C20 C19 1.414(6) . ?
C20 C16 1.421(5) . ?
C20 C25 1.505(5) . ?
C19 C18 1.424(5) . ?
C19 C24 1.526(5) . ?
C4 C3 1.411(5) . ?
C9 C14 1.508(5) . ?
C16 C17 1.423(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7 1.500(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.419(5) . ?
C17 C22 1.495(5) . ?
C18 C23 1.508(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H 0.9900 . ?
C26 HA 0.9900 . ?
C26 HB 0.9900 . ?
C26 HC 0.9900 . ?
C26 Cl1B 1.719(9) . ?

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 I1 62.20(7) . . ?
N1 Dy1 C10 83.57(10) . . ?
N1 Dy1 C6 91.99(11) . . ?
N1 Dy1 C8 134.68(11) . . ?
N1 Dy1 C20 80.77(11) . . ?
N1 Dy1 C19 96.93(11) . . ?
N1 Dy1 C9 107.52(12) . . ?
N1 Dy1 C16 99.14(11) . . ?
N1 Dy1 C17 129.45(10) . . ?
N1 Dy1 C18 127.99(11) . . ?
N1 Dy1 C7 122.71(12) . . ?
C10 Dy1 I1 102.04(8) . . ?
C10 Dy1 C6 30.75(11) . . ?
C10 Dy1 C20 151.81(11) . . ?
C10 Dy1 C16 176.93(11) . . ?
C10 Dy1 C17 146.63(11) . . ?
C6 Dy1 I1 80.02(8) . . ?
C6 Dy1 C16 147.11(11) . . ?
C6 Dy1 C17 132.94(11) . . ?
C8 Dy1 I1 122.59(9) . . ?
C8 Dy1 C10 51.15(12) . . ?
C8 Dy1 C6 51.14(12) . . ?
C8 Dy1 C20 138.11(12) . . ?
C8 Dy1 C16 126.17(12) . . ?
C8 Dy1 C17 95.59(12) . . ?
C20 Dy1 I1 91.17(9) . . ?
C20 Dy1 C6 170.55(12) . . ?
C20 Dy1 C16 30.91(11) . . ?
C20 Dy1 C17 51.53(11) . . ?
C19 Dy1 I1 122.22(9) . . ?
C19 Dy1 C10 130.21(12) . . ?
C19 Dy1 C6 157.66(12) . . ?
C19 Dy1 C8 110.19(12) . . ?
C19 Dy1 C20 31.07(12) . . ?
C19 Dy1 C9 106.52(12) . . ?
C19 Dy1 C16 51.09(11) . . ?
C19 Dy1 C17 51.67(11) . . ?
C19 Dy1 C18 31.37(11) . . ?
C19 Dy1 C7 137.82(13) . . ?
C9 Dy1 I1 130.66(8) . . ?
C9 Dy1 C10 31.07(12) . . ?
C9 Dy1 C6 51.16(11) . . ?
C9 Dy1 C8 30.96(12) . . ?
C9 Dy1 C20 136.91(12) . . ?
C9 Dy1 C16 147.61(12) . . ?
C9 Dy1 C17 118.30(12) . . ?
C9 Dy1 C18 97.31(12) . . ?
C16 Dy1 I1 78.12(8) . . ?
C17 Dy1 I1 98.92(8) . . ?
C17 Dy1 C16 30.91(11) . . ?
C18 Dy1 I1 128.00(8) . . ?
C18 Dy1 C10 128.24(11) . . ?
C18 Dy1 C6 137.45(12) . . ?
C18 Dy1 C8 86.81(12) . . ?
C18 Dy1 C20 51.45(11) . . ?
C18 Dy1 C16 50.93(11) . . ?
C18 Dy1 C17 31.03(11) . . ?
C7 Dy1 I1 91.44(9) . . ?
C7 Dy1 C10 51.36(11) . . ?
C7 Dy1 C6 31.14(12) . . ?
C7 Dy1 C8 31.16(12) . . ?
C7 Dy1 C20 154.23(12) . . ?
C7 Dy1 C9 51.52(11) . . ?
C7 Dy1 C16 125.62(11) . . ?
C7 Dy1 C17 102.77(12) . . ?
C7 Dy1 C18 108.64(12) . . ?
C2 I1 Dy1 68.17(10) . . ?
C5 N1 Dy1 143.9(2) . . ?
C2 N1 Dy1 110.7(2) . . ?
C2 N1 C5 104.7(3) . . ?
N1 C5 I4 121.4(2) . . ?
N1 C5 C4 110.9(3) . . ?
C4 C5 I4 127.6(3) . . ?
N1 C2 I1 118.7(2) . . ?
N1 C2 C3 112.6(3) . . ?
C3 C2 I1 128.6(3) . . ?
C6 C10 Dy1 74.7(2) . . ?
C6 C10 C9 108.0(3) . . ?
C6 C10 C15 125.1(4) . . ?
C9 C10 Dy1 73.9(2) . . ?
C9 C10 C15 126.5(4) . . ?
C15 C10 Dy1 123.0(2) . . ?
C10 C6 Dy1 74.59(19) . . ?
C10 C6 C11 124.6(4) . . ?
C10 C6 C7 108.4(3) . . ?
C11 C6 Dy1 125.0(3) . . ?
C7 C6 Dy1 73.8(2) . . ?
C7 C6 C11 126.4(4) . . ?
C9 C8 Dy1 74.1(2) . . ?
C9 C8 C7 108.1(3) . . ?
C9 C8 C13 126.2(4) . . ?
C7 C8 Dy1 73.9(2) . . ?
C7 C8 C13 124.3(4) . . ?
C13 C8 Dy1 128.4(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.2(2) . . ?
C19 C20 C16 107.5(3) . . ?
C19 C20 C25 126.1(4) . . ?
C16 C20 Dy1 75.43(19) . . ?
C16 C20 C25 126.1(4) . . ?
C25 C20 Dy1 121.7(3) . . ?
C20 C19 Dy1 75.8(2) . . ?
C20 C19 C18 108.3(3) . . ?
C20 C19 C24 127.5(4) . . ?
C18 C19 Dy1 75.2(2) . . ?
C18 C19 C24 123.6(4) . . ?
C24 C19 Dy1 122.4(3) . . ?
C5 C4 I3 126.5(3) . . ?
C5 C4 C3 106.9(3) . . ?
C3 C4 I3 126.6(3) . . ?
C10 C9 Dy1 75.0(2) . . ?
C10 C9 C14 125.0(4) . . ?
C8 C9 Dy1 74.9(2) . . ?
C8 C9 C10 108.0(3) . . ?
C8 C9 C14 126.6(4) . . ?
C14 C9 Dy1 121.9(3) . . ?
C2 C3 I2 126.6(3) . . ?
C2 C3 C4 104.9(3) . . ?
C4 C3 I2 128.4(3) . . ?
C21 C16 Dy1 126.4(2) . . ?
C20 C16 Dy1 73.7(2) . . ?
C20 C16 C21 126.0(3) . . ?
C20 C16 C17 108.7(3) . . ?
C17 C16 Dy1 73.91(19) . . ?
C17 C16 C21 124.5(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.2(2) . . ?
C16 C17 C22 125.7(3) . . ?
C18 C17 Dy1 73.8(2) . . ?
C18 C17 C16 107.3(3) . . ?
C18 C17 C22 126.6(4) . . ?
C22 C17 Dy1 122.6(2) . . ?
C19 C18 Dy1 73.5(2) . . ?
C19 C18 C23 125.1(4) . . ?
C17 C18 Dy1 75.2(2) . . ?
C17 C18 C19 108.2(3) . . ?
C17 C18 C23 125.3(4) . . ?
C23 C18 Dy1 128.2(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.07(19) . . ?
C6 C7 C12 126.1(4) . . ?
C8 C7 Dy1 74.9(2) . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 C12 126.2(4) . . ?
C12 C7 Dy1 120.8(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H 107.0 . . ?
Cl2 C26 HA 107.0 . . ?
Cl2 C26 HB 108.5 . . ?
Cl2 C26 HC 108.5 . . ?
Cl1A C26 Cl2 121.5(5) . . ?
Cl1A C26 H 107.0 . . ?
Cl1A C26 HA 107.0 . . ?
Cl1A C26 HB 95.4 . . ?
Cl1A C26 HC 113.8 . . ?
Cl1A C26 Cl1B 13.2(5) . . ?
H C26 HA 106.7 . . ?
H C26 HB 13.7 . . ?
H C26 HC 95.7 . . ?
HA C26 HB 118.0 . . ?
HA C26 HC 11.3 . . ?
HB C26 HC 107.5 . . ?
Cl1B C26 Cl2 115.0(4) . . ?
Cl1B C26 H 120.0 . . ?
Cl1B C26 HA 99.9 . . ?
Cl1B C26 HB 108.5 . . ?
Cl1B C26 HC 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 10.8(5) . . . . ?
Dy1 N1 C5 C4 -168.0(3) . . . . ?
Dy1 N1 C2 I1 -4.9(3) . . . . ?
Dy1 N1 C2 C3 172.4(2) . . . . ?
Dy1 C10 C6 C11 122.2(4) . . . . ?
Dy1 C10 C6 C7 -66.6(2) . . . . ?
Dy1 C10 C9 C8 68.3(2) . . . . ?
Dy1 C10 C9 C14 -118.7(4) . . . . ?
Dy1 C6 C7 C8 -68.5(2) . . . . ?
Dy1 C6 C7 C12 117.5(4) . . . . ?
Dy1 C8 C9 C10 -68.3(2) . . . . ?
Dy1 C8 C9 C14 118.8(4) . . . . ?
Dy1 C8 C7 C6 68.6(2) . . . . ?
Dy1 C8 C7 C12 -117.4(4) . . . . ?
Dy1 C20 C19 C18 -68.8(2) . . . . ?
Dy1 C20 C19 C24 120.1(4) . . . . ?
Dy1 C20 C16 C21 -123.5(4) . . . . ?
Dy1 C20 C16 C17 66.2(2) . . . . ?
Dy1 C19 C18 C17 -67.8(2) . . . . ?
Dy1 C19 C18 C23 125.5(4) . . . . ?
Dy1 C16 C17 C18 67.4(2) . . . . ?
Dy1 C16 C17 C22 -119.8(4) . . . . ?
Dy1 C17 C18 C19 66.6(2) . . . . ?
Dy1 C17 C18 C23 -126.6(4) . . . . ?
I1 C2 C3 I2 -4.9(5) . . . . ?
I1 C2 C3 C4 177.1(2) . . . . ?
I4 C5 C4 I3 1.0(5) . . . . ?
I4 C5 C4 C3 -179.1(2) . . . . ?
I3 C4 C3 I2 2.1(5) . . . . ?
I3 C4 C3 C2 -180.0(2) . . . . ?
N1 C5 C4 I3 179.8(2) . . . . ?
N1 C5 C4 C3 -0.3(4) . . . . ?
N1 C2 C3 I2 178.1(2) . . . . ?
N1 C2 C3 C4 0.2(4) . . . . ?
C5 N1 C2 I1 -177.7(2) . . . . ?
C5 N1 C2 C3 -0.4(4) . . . . ?
C5 C4 C3 I2 -177.8(3) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C2 N1 C5 I4 179.2(2) . . . . ?
C2 N1 C5 C4 0.4(4) . . . . ?
C10 C6 C7 Dy1 67.2(2) . . . . ?
C10 C6 C7 C8 -1.4(4) . . . . ?
C10 C6 C7 C12 -175.3(3) . . . . ?
C6 C10 C9 Dy1 -67.5(2) . . . . ?
C6 C10 C9 C8 0.8(4) . . . . ?
C6 C10 C9 C14 173.8(4) . . . . ?
C21 C16 C17 Dy1 123.5(3) . . . . ?
C21 C16 C17 C18 -169.1(3) . . . . ?
C21 C16 C17 C22 3.7(6) . . . . ?
C20 C19 C18 Dy1 69.2(3) . . . . ?
C20 C19 C18 C17 1.4(4) . . . . ?
C20 C19 C18 C23 -165.4(4) . . . . ?
C20 C16 C17 Dy1 -66.0(2) . . . . ?
C20 C16 C17 C18 1.4(4) . . . . ?
C20 C16 C17 C22 174.2(4) . . . . ?
C19 C20 C16 Dy1 -66.7(2) . . . . ?
C19 C20 C16 C21 169.8(3) . . . . ?
C19 C20 C16 C17 -0.5(4) . . . . ?
C9 C10 C6 Dy1 67.0(2) . . . . ?
C9 C10 C6 C11 -170.8(3) . . . . ?
C9 C10 C6 C7 0.4(4) . . . . ?
C9 C8 C7 Dy1 -66.8(2) . . . . ?
C9 C8 C7 C6 1.9(4) . . . . ?
C9 C8 C7 C12 175.8(3) . . . . ?
C16 C20 C19 Dy1 68.2(2) . . . . ?
C16 C20 C19 C18 -0.5(4) . . . . ?
C16 C20 C19 C24 -171.6(4) . . . . ?
C16 C17 C18 Dy1 -68.3(2) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C16 C17 C18 C23 165.0(4) . . . . ?
C25 C20 C19 Dy1 -117.4(4) . . . . ?
C25 C20 C19 C18 173.9(3) . . . . ?
C25 C20 C19 C24 2.8(6) . . . . ?
C25 C20 C16 Dy1 118.9(4) . . . . ?
C25 C20 C16 C21 -4.6(6) . . . . ?
C25 C20 C16 C17 -175.0(4) . . . . ?
C15 C10 C6 Dy1 -119.9(3) . . . . ?
C15 C10 C6 C11 2.4(6) . . . . ?
C15 C10 C6 C7 173.5(3) . . . . ?
C15 C10 C9 Dy1 119.5(4) . . . . ?
C15 C10 C9 C8 -172.2(3) . . . . ?
C15 C10 C9 C14 0.8(6) . . . . ?
C11 C6 C7 Dy1 -121.9(4) . . . . ?
C11 C6 C7 C8 169.6(4) . . . . ?
C11 C6 C7 C12 -4.4(6) . . . . ?
C22 C17 C18 Dy1 118.9(4) . . . . ?
C22 C17 C18 C19 -174.4(3) . . . . ?
C22 C17 C18 C23 -7.7(6) . . . . ?
C7 C8 C9 Dy1 66.7(2) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?
C7 C8 C9 C14 -174.5(4) . . . . ?
C13 C8 C9 Dy1 -126.3(4) . . . . ?
C13 C8 C9 C10 165.4(4) . . . . ?
C13 C8 C9 C14 -7.5(6) . . . . ?
C13 C8 C7 Dy1 125.9(4) . . . . ?
C13 C8 C7 C6 -165.5(4) . . . . ?
C13 C8 C7 C12 8.5(6) . . . . ?
C24 C19 C18 Dy1 -119.3(4) . . . . ?
C24 C19 C18 C17 172.9(3) . . . . ?
C24 C19 C18 C23 6.1(6) . . . . ?

_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 2.663
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP290K
_database_code_depnum_ccdc_archive 'CCDC 2350194'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4118(3)
_cell_length_b                   14.4128(4)
_cell_length_c                   21.5424(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.244(3)
_cell_angle_gamma                90
_cell_volume                     3159.18(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16617
_cell_measurement_temperature    290.0(1)
_cell_measurement_theta_max      29.5140
_cell_measurement_theta_min      2.8210
_shelx_estimated_absorpt_T_max   0.534
_shelx_estimated_absorpt_T_min   0.209
_exptl_absorpt_coefficient_mu    6.458
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 0 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-7 6 -21 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9775 -1.1022 0.3088 -0.0783 -0.0142 0.0325
-1.0686 0.9162 0.2219 0.0038 0.0040 0.0859
0.9775 1.1022 -0.3088 0.0783 0.0142 -0.0325
1.0686 -0.9162 -0.2219 -0.0038 -0.0040 -0.0859
-0.0542 -0.0347 -0.9802 -0.0100 0.0322 0.0044
0.0542 0.0347 0.9802 0.0100 -0.0322 -0.0044
-0.9601 0.9856 2.1822 0.0239 -0.0605 0.0770
0.9601 -0.9856 -2.1822 -0.0239 0.0605 -0.0770
1.1228 -0.8815 0.7583 0.0063 -0.0363 -0.0903
0.0629 1.0786 1.9169 0.0612 -0.0554 0.0178
2.1459 -0.7885 0.4929 0.0435 -0.0312 -0.1495
-0.1540 0.9397 -2.0037 0.0210 0.0736 0.0356
-1.1315 -0.1624 -1.6950 -0.0574 0.0594 0.0681
-0.9146 -0.0235 2.2257 -0.0172 -0.0696 0.0503
-7.4341 6.0188 -20.7732 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39519
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.741
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      290.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0343473000
_diffrn_orient_matrix_UB_12      0.0425316000
_diffrn_orient_matrix_UB_13      0.0068450000
_diffrn_orient_matrix_UB_21      -0.0042590000
_diffrn_orient_matrix_UB_22      0.0073999000
_diffrn_orient_matrix_UB_23      -0.0329270000
_diffrn_orient_matrix_UB_31      -0.0605090000
_diffrn_orient_matrix_UB_32      0.0236291000
_diffrn_orient_matrix_UB_33      -0.0020234000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6499
_reflns_number_total             9017
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         9017
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+0.4061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80392(2) 0.71653(2) 0.33858(2) 0.03335(6) Uani 1 1 d . . . . .
I1 I 0.52356(3) 0.61828(2) 0.27884(2) 0.04959(9) Uani 1 1 d . . . . .
I4 I 0.82266(3) 0.93935(2) 0.20078(2) 0.05751(10) Uani 1 1 d . . . . .
I3 I 0.48797(4) 0.93873(2) 0.08257(2) 0.05830(10) Uani 1 1 d . . . . .
I2 I 0.29462(4) 0.72520(3) 0.12880(2) 0.07462(13) Uani 1 1 d . . . . .
Cl2 Cl 0.6089(2) 0.62671(15) 0.07839(10) 0.1035(7) Uani 1 1 d . . . . .
Cl1A Cl 0.6933(11) 0.4452(9) 0.0398(7) 0.151(5) Uani 0.5 1 d . U P A 1
N1 N 0.6780(3) 0.7748(2) 0.24078(17) 0.0382(8) Uani 1 1 d . . . . .
C5 C 0.6695(4) 0.8462(3) 0.1983(2) 0.0370(9) Uani 1 1 d . . . . .
C2 C 0.5615(4) 0.7304(3) 0.2246(2) 0.0383(9) Uani 1 1 d . . . . .
C10 C 0.9572(5) 0.6487(3) 0.2655(2) 0.0475(11) Uani 1 1 d . . . . .
C6 C 0.8879(5) 0.5720(3) 0.2819(3) 0.0478(11) Uani 1 1 d . . . . .
C8 C 1.0258(5) 0.6222(3) 0.3725(3) 0.0516(12) Uani 1 1 d . . . . .
C21 C 0.5229(6) 0.7352(5) 0.4237(3) 0.0736(18) Uani 1 1 d . . . . .
H21A H 0.462398 0.743511 0.383793 0.110 Uiso 1 1 calc R U . . .
H21B H 0.491481 0.768152 0.456310 0.110 Uiso 1 1 calc R U . . .
H21C H 0.530072 0.670385 0.434094 0.110 Uiso 1 1 calc R U . . .
C20 C 0.6792(5) 0.8511(3) 0.3848(2) 0.0495(12) Uani 1 1 d . . . . .
C19 C 0.8147(5) 0.8729(3) 0.4022(3) 0.0503(12) Uani 1 1 d . . . . .
C4 C 0.5509(4) 0.8450(3) 0.1562(2) 0.0396(9) Uani 1 1 d . . . . .
C9 C 1.0422(5) 0.6804(4) 0.3215(3) 0.0527(12) Uani 1 1 d . . . . .
C3 C 0.4793(4) 0.7703(3) 0.1727(2) 0.0427(10) Uani 1 1 d . . . . .
C16 C 0.6550(5) 0.7721(3) 0.4191(2) 0.0443(10) Uani 1 1 d . . . . .
C25 C 0.5754(7) 0.9095(5) 0.3420(3) 0.085(2) Uani 1 1 d . . . . .
H25A H 0.616728 0.948970 0.316099 0.128 Uiso 1 1 calc R U . . .
H25B H 0.530524 0.946885 0.367562 0.128 Uiso 1 1 calc R U . . .
H25C H 0.513476 0.869566 0.315269 0.128 Uiso 1 1 calc R U . . .
C15 C 0.9535(8) 0.6818(5) 0.1993(3) 0.084(2) Uani 1 1 d . . . . .
H15A H 0.863780 0.688501 0.177049 0.125 Uiso 1 1 calc R U . . .
H15B H 0.997005 0.637530 0.177544 0.125 Uiso 1 1 calc R U . . .
H15C H 0.997330 0.740609 0.200807 0.125 Uiso 1 1 calc R U . . .
C12 C 0.8856(8) 0.4765(4) 0.3834(4) 0.093(3) Uani 1 1 d . . . . .
H12A H 0.890926 0.494293 0.426802 0.139 Uiso 1 1 calc R U . . .
H12B H 0.942071 0.424263 0.381876 0.139 Uiso 1 1 calc R U . . .
H12C H 0.796633 0.459951 0.364371 0.139 Uiso 1 1 calc R U . . .
C11 C 0.8004(6) 0.5094(5) 0.2340(4) 0.082(2) Uani 1 1 d . . . . .
H11A H 0.748004 0.471242 0.255479 0.123 Uiso 1 1 calc R U . . .
H11B H 0.854100 0.470660 0.213586 0.123 Uiso 1 1 calc R U . . .
H11C H 0.743965 0.546720 0.202700 0.123 Uiso 1 1 calc R U . . .
C14 C 1.1441(7) 0.7552(5) 0.3247(5) 0.099(3) Uani 1 1 d . . . . .
H14A H 1.103100 0.810660 0.305253 0.148 Uiso 1 1 calc R U . . .
H14B H 1.210193 0.735120 0.302707 0.148 Uiso 1 1 calc R U . . .
H14C H 1.183959 0.767559 0.368364 0.148 Uiso 1 1 calc R U . . .
C17 C 0.7748(5) 0.7435(3) 0.4568(2) 0.0451(10) Uani 1 1 d . . . . .
C18 C 0.8728(5) 0.8053(3) 0.4476(2) 0.0465(11) Uani 1 1 d . . . . .
C22 C 0.7916(7) 0.6665(4) 0.5056(3) 0.0768(19) Uani 1 1 d . . . . .
H22A H 0.710579 0.632920 0.501346 0.115 Uiso 1 1 calc R U . . .
H22B H 0.815183 0.692711 0.547486 0.115 Uiso 1 1 calc R U . . .
H22C H 0.859677 0.625120 0.499046 0.115 Uiso 1 1 calc R U . . .
C7 C 0.9282(5) 0.5565(3) 0.3474(3) 0.0498(12) Uani 1 1 d . . . . .
C23 C 1.0091(6) 0.8132(5) 0.4893(3) 0.0803(19) Uani 1 1 d . . . . .
H23A H 1.038197 0.753033 0.505713 0.120 Uiso 1 1 calc R U . . .
H23B H 1.006750 0.854548 0.523988 0.120 Uiso 1 1 calc R U . . .
H23C H 1.068776 0.836869 0.464790 0.120 Uiso 1 1 calc R U . . .
C13 C 1.1177(7) 0.6160(6) 0.4367(3) 0.101(3) Uani 1 1 d . . . . .
H13A H 1.161171 0.674485 0.446852 0.151 Uiso 1 1 calc R U . . .
H13B H 1.182052 0.568553 0.435749 0.151 Uiso 1 1 calc R U . . .
H13C H 1.068499 0.600903 0.468276 0.151 Uiso 1 1 calc R U . . .
C24 C 0.8818(9) 0.9584(4) 0.3852(4) 0.091(3) Uani 1 1 d . . . . .
H24A H 0.966648 0.942118 0.377793 0.137 Uiso 1 1 calc R U . . .
H24B H 0.891966 1.002076 0.419558 0.137 Uiso 1 1 calc R U . . .
H24C H 0.829677 0.985622 0.347531 0.137 Uiso 1 1 calc R U . . .
C26 C 0.6945(12) 0.5599(6) 0.0359(5) 0.129(4) Uani 1 1 d . . . . .
H26C H 0.664102 0.576424 -0.008402 0.155 Uiso 0.5 1 calc R U P A 1
H26D H 0.785725 0.579154 0.047836 0.155 Uiso 0.5 1 calc R U P A 1
H26A H 0.649674 0.561377 -0.008388 0.155 Uiso 0.5 1 calc R U P A -1
H26B H 0.780766 0.587208 0.038867 0.155 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7132(12) 0.4523(7) 0.0585(5) 0.119(4) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2541(4) . ?
Dy1 N1 2.386(4) . ?
Dy1 C10 2.655(4) . ?
Dy1 C6 2.655(4) . ?
Dy1 C8 2.646(5) . ?
Dy1 C20 2.644(4) . ?
Dy1 C19 2.627(5) . ?
Dy1 C9 2.637(5) . ?
Dy1 C16 2.683(4) . ?
Dy1 C17 2.657(5) . ?
Dy1 C18 2.636(5) . ?
Dy1 C7 2.631(4) . ?
I1 C2 2.081(4) . ?
I4 C5 2.077(4) . ?
I3 C4 2.080(4) . ?
I2 C3 2.060(4) . ?
Cl2 C26 1.705(8) . ?
Cl1A C26 1.656(14) . ?
N1 C5 1.367(5) . ?
N1 C2 1.351(5) . ?
C5 C4 1.369(6) . ?
C2 C3 1.380(6) . ?
C10 C6 1.405(7) . ?
C10 C9 1.413(7) . ?
C10 C15 1.496(8) . ?
C6 C11 1.519(8) . ?
C6 C7 1.403(7) . ?
C8 C9 1.420(8) . ?
C8 C7 1.410(7) . ?
C8 C13 1.508(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C16 1.497(7) . ?
C20 C19 1.416(7) . ?
C20 C16 1.409(7) . ?
C20 C25 1.517(7) . ?
C19 C18 1.422(7) . ?
C19 C24 1.499(7) . ?
C4 C3 1.398(6) . ?
C9 C14 1.504(8) . ?
C16 C17 1.399(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C7 1.508(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 C18 1.401(7) . ?
C17 C22 1.513(7) . ?
C18 C23 1.515(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Cl1B 1.624(12) . ?

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 I1 61.65(8) . . ?
N1 Dy1 C10 83.83(13) . . ?
N1 Dy1 C6 92.44(15) . . ?
N1 Dy1 C8 135.12(15) . . ?
N1 Dy1 C20 81.53(14) . . ?
N1 Dy1 C19 96.50(15) . . ?
N1 Dy1 C9 107.66(16) . . ?
N1 Dy1 C16 100.45(14) . . ?
N1 Dy1 C17 129.95(13) . . ?
N1 Dy1 C18 127.63(14) . . ?
N1 Dy1 C7 122.83(15) . . ?
C10 Dy1 I1 101.93(12) . . ?
C10 Dy1 C16 174.95(14) . . ?
C10 Dy1 C17 145.87(15) . . ?
C6 Dy1 I1 80.32(11) . . ?
C6 Dy1 C10 30.69(15) . . ?
C6 Dy1 C16 145.45(15) . . ?
C6 Dy1 C17 132.19(16) . . ?
C8 Dy1 I1 122.90(12) . . ?
C8 Dy1 C10 51.33(16) . . ?
C8 Dy1 C6 51.00(16) . . ?
C8 Dy1 C16 124.43(16) . . ?
C8 Dy1 C17 94.65(16) . . ?
C20 Dy1 I1 89.83(12) . . ?
C20 Dy1 C10 154.00(16) . . ?
C20 Dy1 C6 170.05(16) . . ?
C20 Dy1 C8 137.96(16) . . ?
C20 Dy1 C16 30.67(15) . . ?
C20 Dy1 C17 50.69(15) . . ?
C19 Dy1 I1 120.99(12) . . ?
C19 Dy1 C10 131.36(16) . . ?
C19 Dy1 C6 158.61(16) . . ?
C19 Dy1 C8 111.00(17) . . ?
C19 Dy1 C20 31.16(16) . . ?
C19 Dy1 C9 107.77(16) . . ?
C19 Dy1 C16 51.20(15) . . ?
C19 Dy1 C17 51.37(15) . . ?
C19 Dy1 C18 31.35(16) . . ?
C19 Dy1 C7 138.42(18) . . ?
C9 Dy1 I1 130.58(12) . . ?
C9 Dy1 C10 30.97(16) . . ?
C9 Dy1 C6 50.89(15) . . ?
C9 Dy1 C8 31.19(17) . . ?
C9 Dy1 C20 138.57(17) . . ?
C9 Dy1 C16 147.09(17) . . ?
C9 Dy1 C17 117.71(17) . . ?
C16 Dy1 I1 78.03(10) . . ?
C17 Dy1 I1 99.65(11) . . ?
C17 Dy1 C16 30.36(15) . . ?
C18 Dy1 I1 127.98(10) . . ?
C18 Dy1 C10 128.52(15) . . ?
C18 Dy1 C6 137.44(16) . . ?
C18 Dy1 C8 86.93(15) . . ?
C18 Dy1 C20 51.04(15) . . ?
C18 Dy1 C9 97.69(16) . . ?
C18 Dy1 C16 50.56(15) . . ?
C18 Dy1 C17 30.69(15) . . ?
C7 Dy1 I1 91.92(12) . . ?
C7 Dy1 C10 51.09(15) . . ?
C7 Dy1 C6 30.79(16) . . ?
C7 Dy1 C8 30.99(16) . . ?
C7 Dy1 C20 152.74(16) . . ?
C7 Dy1 C9 51.23(16) . . ?
C7 Dy1 C16 123.89(15) . . ?
C7 Dy1 C17 102.30(16) . . ?
C7 Dy1 C18 108.90(16) . . ?
C2 I1 Dy1 67.87(12) . . ?
C5 N1 Dy1 143.3(3) . . ?
C2 N1 Dy1 110.9(3) . . ?
C2 N1 C5 104.8(4) . . ?
N1 C5 I4 121.9(3) . . ?
N1 C5 C4 110.9(4) . . ?
C4 C5 I4 127.2(3) . . ?
N1 C2 I1 119.3(3) . . ?
N1 C2 C3 112.4(4) . . ?
C3 C2 I1 128.3(3) . . ?
C6 C10 Dy1 74.6(3) . . ?
C6 C10 C9 107.6(5) . . ?
C6 C10 C15 125.4(6) . . ?
C9 C10 Dy1 73.8(3) . . ?
C9 C10 C15 126.6(5) . . ?
C15 C10 Dy1 123.4(3) . . ?
C10 C6 Dy1 74.7(3) . . ?
C10 C6 C11 124.2(5) . . ?
C11 C6 Dy1 124.8(3) . . ?
C7 C6 Dy1 73.7(3) . . ?
C7 C6 C10 108.5(4) . . ?
C7 C6 C11 126.7(5) . . ?
C9 C8 Dy1 74.0(3) . . ?
C9 C8 C13 126.0(6) . . ?
C7 C8 Dy1 73.9(3) . . ?
C7 C8 C9 107.2(5) . . ?
C7 C8 C13 125.2(6) . . ?
C13 C8 Dy1 129.1(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.8(3) . . ?
C19 C20 C25 125.3(5) . . ?
C16 C20 Dy1 76.2(2) . . ?
C16 C20 C19 108.6(4) . . ?
C16 C20 C25 125.7(6) . . ?
C25 C20 Dy1 121.4(3) . . ?
C20 C19 Dy1 75.1(3) . . ?
C20 C19 C18 106.5(4) . . ?
C20 C19 C24 127.4(6) . . ?
C18 C19 Dy1 74.7(3) . . ?
C18 C19 C24 125.3(6) . . ?
C24 C19 Dy1 123.3(4) . . ?
C5 C4 I3 126.3(3) . . ?
C5 C4 C3 107.2(4) . . ?
C3 C4 I3 126.5(3) . . ?
C10 C9 Dy1 75.3(3) . . ?
C10 C9 C8 108.3(4) . . ?
C10 C9 C14 125.4(6) . . ?
C8 C9 Dy1 74.8(3) . . ?
C8 C9 C14 125.9(6) . . ?
C14 C9 Dy1 121.8(4) . . ?
C2 C3 I2 126.7(3) . . ?
C2 C3 C4 104.7(4) . . ?
C4 C3 I2 128.5(4) . . ?
C21 C16 Dy1 127.0(3) . . ?
C20 C16 Dy1 73.1(3) . . ?
C20 C16 C21 126.2(5) . . ?
C17 C16 Dy1 73.8(3) . . ?
C17 C16 C21 125.1(5) . . ?
C17 C16 C20 107.8(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.8(3) . . ?
C16 C17 C18 108.5(4) . . ?
C16 C17 C22 125.3(5) . . ?
C18 C17 Dy1 73.8(3) . . ?
C18 C17 C22 125.8(5) . . ?
C22 C17 Dy1 122.6(3) . . ?
C19 C18 Dy1 74.0(3) . . ?
C19 C18 C23 124.5(5) . . ?
C17 C18 Dy1 75.5(3) . . ?
C17 C18 C19 108.5(4) . . ?
C17 C18 C23 125.6(5) . . ?
C23 C18 Dy1 127.5(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.5(2) . . ?
C6 C7 C8 108.4(4) . . ?
C6 C7 C12 125.5(6) . . ?
C8 C7 Dy1 75.1(3) . . ?
C8 C7 C12 125.7(6) . . ?
C12 C7 Dy1 120.9(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.9 . . ?
Cl2 C26 H26D 106.9 . . ?
Cl2 C26 H26A 108.5 . . ?
Cl2 C26 H26B 108.5 . . ?
Cl1A C26 Cl2 121.8(7) . . ?
Cl1A C26 H26C 106.9 . . ?
Cl1A C26 H26D 106.9 . . ?
Cl1A C26 H26A 93.7 . . ?
Cl1A C26 H26B 114.8 . . ?
H26C C26 H26D 106.7 . . ?
H26C C26 H26A 15.6 . . ?
H26C C26 H26B 94.0 . . ?
H26D C26 H26A 119.6 . . ?
H26D C26 H26B 13.1 . . ?
H26A C26 H26B 107.5 . . ?
Cl1B C26 Cl2 115.0(6) . . ?
Cl1B C26 Cl1A 14.8(7) . . ?
Cl1B C26 H26C 121.5 . . ?
Cl1B C26 H26D 98.4 . . ?
Cl1B C26 H26A 108.5 . . ?
Cl1B C26 H26B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 13.2(6) . . . . ?
Dy1 N1 C5 C4 -167.4(4) . . . . ?
Dy1 N1 C2 I1 -5.9(4) . . . . ?
Dy1 N1 C2 C3 172.1(3) . . . . ?
Dy1 C10 C6 C11 121.9(5) . . . . ?
Dy1 C10 C6 C7 -66.5(3) . . . . ?
Dy1 C10 C9 C8 68.1(3) . . . . ?
Dy1 C10 C9 C14 -118.8(5) . . . . ?
Dy1 C6 C7 C8 -68.5(3) . . . . ?
Dy1 C6 C7 C12 117.9(5) . . . . ?
Dy1 C8 C9 C10 -68.4(3) . . . . ?
Dy1 C8 C9 C14 118.5(5) . . . . ?
Dy1 C8 C7 C6 68.8(3) . . . . ?
Dy1 C8 C7 C12 -117.6(5) . . . . ?
Dy1 C20 C19 C18 -68.6(3) . . . . ?
Dy1 C20 C19 C24 120.7(5) . . . . ?
Dy1 C20 C16 C21 -123.9(5) . . . . ?
Dy1 C20 C16 C17 66.2(3) . . . . ?
Dy1 C19 C18 C17 -68.3(3) . . . . ?
Dy1 C19 C18 C23 124.9(5) . . . . ?
Dy1 C16 C17 C18 67.2(3) . . . . ?
Dy1 C16 C17 C22 -120.2(5) . . . . ?
Dy1 C17 C18 C19 67.2(3) . . . . ?
Dy1 C17 C18 C23 -126.1(5) . . . . ?
I1 C2 C3 I2 -4.3(6) . . . . ?
I1 C2 C3 C4 177.5(3) . . . . ?
I4 C5 C4 I3 -1.1(6) . . . . ?
I4 C5 C4 C3 -180.0(3) . . . . ?
I3 C4 C3 I2 2.7(6) . . . . ?
I3 C4 C3 C2 -179.2(3) . . . . ?
N1 C5 C4 I3 179.6(3) . . . . ?
N1 C5 C4 C3 0.7(5) . . . . ?
N1 C2 C3 I2 177.9(3) . . . . ?
N1 C2 C3 C4 -0.3(5) . . . . ?
C5 N1 C2 I1 -177.3(3) . . . . ?
C5 N1 C2 C3 0.7(5) . . . . ?
C5 C4 C3 I2 -178.4(3) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C2 N1 C5 I4 179.8(3) . . . . ?
C2 N1 C5 C4 -0.8(5) . . . . ?
C10 C6 C7 Dy1 67.1(3) . . . . ?
C10 C6 C7 C8 -1.4(5) . . . . ?
C10 C6 C7 C12 -175.0(5) . . . . ?
C6 C10 C9 Dy1 -67.6(3) . . . . ?
C6 C10 C9 C8 0.5(5) . . . . ?
C6 C10 C9 C14 173.7(5) . . . . ?
C21 C16 C17 Dy1 124.2(5) . . . . ?
C21 C16 C17 C18 -168.6(5) . . . . ?
C21 C16 C17 C22 4.1(8) . . . . ?
C20 C19 C18 Dy1 68.9(3) . . . . ?
C20 C19 C18 C17 0.6(5) . . . . ?
C20 C19 C18 C23 -166.2(5) . . . . ?
C20 C16 C17 Dy1 -65.8(3) . . . . ?
C20 C16 C17 C18 1.4(5) . . . . ?
C20 C16 C17 C22 174.1(5) . . . . ?
C19 C20 C16 Dy1 -67.2(3) . . . . ?
C19 C20 C16 C21 168.8(5) . . . . ?
C19 C20 C16 C17 -1.0(5) . . . . ?
C9 C10 C6 Dy1 67.0(3) . . . . ?
C9 C10 C6 C11 -171.1(5) . . . . ?
C9 C10 C6 C7 0.5(5) . . . . ?
C9 C8 C7 Dy1 -67.1(3) . . . . ?
C9 C8 C7 C6 1.7(5) . . . . ?
C9 C8 C7 C12 175.3(5) . . . . ?
C16 C20 C19 Dy1 68.9(3) . . . . ?
C16 C20 C19 C18 0.3(5) . . . . ?
C16 C20 C19 C24 -170.4(5) . . . . ?
C16 C17 C18 Dy1 -68.5(3) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
C16 C17 C18 C23 165.4(5) . . . . ?
C25 C20 C19 Dy1 -117.3(5) . . . . ?
C25 C20 C19 C18 174.1(5) . . . . ?
C25 C20 C19 C24 3.4(8) . . . . ?
C25 C20 C16 Dy1 119.0(5) . . . . ?
C25 C20 C16 C21 -5.0(8) . . . . ?
C25 C20 C16 C17 -174.8(5) . . . . ?
C15 C10 C6 Dy1 -120.3(5) . . . . ?
C15 C10 C6 C11 1.6(8) . . . . ?
C15 C10 C6 C7 173.2(5) . . . . ?
C15 C10 C9 Dy1 119.9(5) . . . . ?
C15 C10 C9 C8 -172.0(5) . . . . ?
C15 C10 C9 C14 1.1(8) . . . . ?
C11 C6 C7 Dy1 -121.5(5) . . . . ?
C11 C6 C7 C8 170.0(5) . . . . ?
C11 C6 C7 C12 -3.6(8) . . . . ?
C22 C17 C18 Dy1 118.9(5) . . . . ?
C22 C17 C18 C19 -173.9(5) . . . . ?
C22 C17 C18 C23 -7.2(8) . . . . ?
C7 C8 C9 Dy1 67.0(3) . . . . ?
C7 C8 C9 C10 -1.4(5) . . . . ?
C7 C8 C9 C14 -174.5(5) . . . . ?
C13 C8 C9 Dy1 -127.1(5) . . . . ?
C13 C8 C9 C10 164.5(5) . . . . ?
C13 C8 C9 C14 -8.6(8) . . . . ?
C13 C8 C7 Dy1 126.9(5) . . . . ?
C13 C8 C7 C6 -164.3(5) . . . . ?
C13 C8 C7 C12 9.3(8) . . . . ?
C24 C19 C18 Dy1 -120.2(5) . . . . ?
C24 C19 C18 C17 171.5(5) . . . . ?
C24 C19 C18 C23 4.7(8) . . . . ?

_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 2.378
_oxdiff_exptl_absorpt_empirical_full_min 0.618
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP200K
_database_code_depnum_ccdc_archive 'CCDC 2350196'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3635(2)
_cell_length_b                   14.3461(3)
_cell_length_c                   21.3369(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.833(2)
_cell_angle_gamma                90
_cell_volume                     3104.86(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19319
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      30.9250
_cell_measurement_theta_min      2.8350
_shelx_estimated_absorpt_T_max   0.529
_shelx_estimated_absorpt_T_min   0.205
_exptl_absorpt_coefficient_mu    6.571
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1241
1 1 0 0.1231
-1 1 0 0.1293
-1 -1 0 0.1498
0 0 1 0.0585
0 0 -1 0.0528
1 1 -2 0.0993
-1 -1 2 0.1399
-1 -1 -1 0.1333
0 1 -2 0.0924
-2 -1 -1 0.1448
0 1 2 0.0988
1 0 2 0.1081
1 0 -2 0.1036
6 6 23 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9996 -1.0317 -0.1126 -0.0783 -0.0142 0.0325
1.0142 0.9798 0.0304 0.0038 0.0040 0.0859
-0.9996 1.0317 0.1126 0.0783 0.0142 -0.0325
-1.0142 -0.9798 -0.0304 -0.0038 -0.0040 -0.0859
0.0062 -0.0353 0.9990 -0.0100 0.0322 0.0044
-0.0062 0.0353 -0.9990 0.0100 -0.0322 -0.0044
1.0019 1.0505 -1.9675 0.0239 -0.0605 0.0770
-1.0019 -1.0505 1.9675 -0.0239 0.0605 -0.0770
-1.0203 -0.9444 -1.0294 0.0063 -0.0363 -0.0903
-0.0050 1.0764 -1.9264 0.0612 -0.0554 0.0178
-2.0273 -0.9185 -0.9883 0.0435 -0.0312 -0.1495
0.0196 0.9350 2.0694 0.0210 0.0736 0.0356
1.0192 -0.0966 1.9568 -0.0574 0.0594 0.0681
0.9946 0.0448 -2.0390 -0.0172 -0.0696 0.0503
5.9852 6.3655 22.6896 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38696
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.679
_diffrn_reflns_theta_min         2.459
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0362894000
_diffrn_orient_matrix_UB_12      0.0416841000
_diffrn_orient_matrix_UB_13      -0.0083601000
_diffrn_orient_matrix_UB_21      -0.0035313000
_diffrn_orient_matrix_UB_22      0.0067521000
_diffrn_orient_matrix_UB_23      0.0325416000
_diffrn_orient_matrix_UB_31      0.0596313000
_diffrn_orient_matrix_UB_32      0.0257493000
_diffrn_orient_matrix_UB_33      0.0049922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7115
_reflns_number_total             8865
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.055
_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)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80434(2) 0.71503(2) 0.33922(2) 0.02147(5) Uani 1 1 d . . . . .
I1 I 0.52465(2) 0.61571(2) 0.28105(2) 0.03119(7) Uani 1 1 d . . . . .
I4 I 0.82126(3) 0.93965(2) 0.20050(2) 0.03603(7) Uani 1 1 d . . . . .
I3 I 0.48440(3) 0.93717(2) 0.08173(2) 0.03662(7) Uani 1 1 d . . . . .
I2 I 0.29263(3) 0.72181(2) 0.13016(2) 0.04868(9) Uani 1 1 d . . . . .
Cl2 Cl 0.60904(15) 0.62756(10) 0.07944(7) 0.0626(3) Uani 1 1 d . . . . .
Cl1A Cl 0.6914(10) 0.4446(6) 0.0394(5) 0.124(3) Uani 0.5 1 d . U P A 1
N1 N 0.6779(3) 0.77394(19) 0.24140(14) 0.0242(6) Uani 1 1 d . . . . .
C5 C 0.6687(3) 0.8455(2) 0.19816(18) 0.0257(7) Uani 1 1 d . . . . .
C2 C 0.5602(3) 0.7286(2) 0.22529(17) 0.0253(7) Uani 1 1 d . . . . .
C10 C 0.9576(4) 0.6484(3) 0.26402(18) 0.0290(8) Uani 1 1 d . . . . .
C6 C 0.8874(4) 0.5704(2) 0.2807(2) 0.0300(8) Uani 1 1 d . . . . .
C8 C 1.0279(4) 0.6203(3) 0.3716(2) 0.0340(9) Uani 1 1 d . . . . .
C21 C 0.5199(4) 0.7384(3) 0.4242(2) 0.0451(11) Uani 1 1 d . . . . .
H21A H 0.455588 0.759172 0.386491 0.068 Uiso 1 1 calc R U . . .
H21B H 0.495590 0.763044 0.462981 0.068 Uiso 1 1 calc R U . . .
H21C H 0.520845 0.670098 0.425797 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6820(4) 0.8535(3) 0.38550(19) 0.0322(8) Uani 1 1 d . . . . .
C19 C 0.8188(4) 0.8716(2) 0.4035(2) 0.0346(9) Uani 1 1 d . . . . .
C4 C 0.5486(4) 0.8441(2) 0.15555(18) 0.0267(7) Uani 1 1 d . . . . .
C9 C 1.0430(4) 0.6797(3) 0.3203(2) 0.0346(9) Uani 1 1 d . . . . .
C3 C 0.4772(3) 0.7682(2) 0.17375(18) 0.0270(7) Uani 1 1 d . . . . .
C16 C 0.6552(3) 0.7735(2) 0.41993(18) 0.0268(7) Uani 1 1 d . . . . .
C25 C 0.5822(5) 0.9130(3) 0.3431(2) 0.0502(12) Uani 1 1 d . . . . .
H25A H 0.624208 0.945846 0.312289 0.075 Uiso 1 1 calc R U . . .
H25B H 0.546089 0.958446 0.369119 0.075 Uiso 1 1 calc R U . . .
H25C H 0.510798 0.873578 0.319910 0.075 Uiso 1 1 calc R U . . .
C15 C 0.9521(5) 0.6822(4) 0.1974(2) 0.0518(12) Uani 1 1 d . . . . .
H15A H 0.860119 0.684969 0.174418 0.078 Uiso 1 1 calc R U . . .
H15B H 1.001448 0.639431 0.175304 0.078 Uiso 1 1 calc R U . . .
H15C H 0.991308 0.744579 0.198871 0.078 Uiso 1 1 calc R U . . .
C12 C 0.8878(5) 0.4744(3) 0.3841(3) 0.0586(14) Uani 1 1 d . . . . .
H12A H 0.879083 0.496419 0.426509 0.088 Uiso 1 1 calc R U . . .
H12B H 0.954323 0.424972 0.388854 0.088 Uiso 1 1 calc R U . . .
H12C H 0.802892 0.450008 0.361129 0.088 Uiso 1 1 calc R U . . .
C11 C 0.8009(5) 0.5090(3) 0.2325(3) 0.0534(13) Uani 1 1 d . . . . .
H11A H 0.754358 0.464572 0.254797 0.080 Uiso 1 1 calc R U . . .
H11B H 0.855405 0.474924 0.207682 0.080 Uiso 1 1 calc R U . . .
H11C H 0.736683 0.547491 0.203573 0.080 Uiso 1 1 calc R U . . .
C14 C 1.1444(5) 0.7553(4) 0.3227(3) 0.0590(14) Uani 1 1 d . . . . .
H14A H 1.104874 0.808430 0.296756 0.088 Uiso 1 1 calc R U . . .
H14B H 1.218966 0.731467 0.305665 0.088 Uiso 1 1 calc R U . . .
H14C H 1.175461 0.775429 0.367089 0.088 Uiso 1 1 calc R U . . .
C17 C 0.7749(4) 0.7421(3) 0.45871(18) 0.0297(8) Uani 1 1 d . . . . .
C18 C 0.8757(4) 0.8036(3) 0.44962(19) 0.0295(8) Uani 1 1 d . . . . .
C22 C 0.7876(5) 0.6642(3) 0.5068(2) 0.0442(10) Uani 1 1 d . . . . .
H22A H 0.746738 0.607690 0.485727 0.066 Uiso 1 1 calc R U . . .
H22B H 0.743344 0.681817 0.541415 0.066 Uiso 1 1 calc R U . . .
H22C H 0.881141 0.652323 0.524463 0.066 Uiso 1 1 calc R U . . .
C7 C 0.9294(4) 0.5541(2) 0.3469(2) 0.0334(9) Uani 1 1 d . . . . .
C23 C 1.0114(4) 0.8095(4) 0.4916(2) 0.0490(12) Uani 1 1 d . . . . .
H23A H 1.035044 0.749109 0.512139 0.074 Uiso 1 1 calc R U . . .
H23B H 1.012004 0.857303 0.524463 0.074 Uiso 1 1 calc R U . . .
H23C H 1.075383 0.826089 0.465375 0.074 Uiso 1 1 calc R U . . .
C13 C 1.1190(5) 0.6143(4) 0.4356(3) 0.0630(16) Uani 1 1 d . . . . .
H13A H 1.164739 0.673995 0.445406 0.095 Uiso 1 1 calc R U . . .
H13B H 1.183835 0.564840 0.434788 0.095 Uiso 1 1 calc R U . . .
H13C H 1.068221 0.600279 0.468405 0.095 Uiso 1 1 calc R U . . .
C24 C 0.8924(6) 0.9560(3) 0.3872(3) 0.0560(14) Uani 1 1 d . . . . .
H24A H 0.971154 0.935909 0.372192 0.084 Uiso 1 1 calc R U . . .
H24B H 0.918548 0.994950 0.425469 0.084 Uiso 1 1 calc R U . . .
H24C H 0.835195 0.991988 0.353517 0.084 Uiso 1 1 calc R U . . .
C26 C 0.6978(10) 0.5590(4) 0.0375(4) 0.103(3) Uani 1 1 d . . . . .
H26C H 0.671778 0.577586 -0.008056 0.124 Uiso 0.5 1 calc R U P A 1
H26D H 0.791579 0.576558 0.051793 0.124 Uiso 0.5 1 calc R U P A 1
H26A H 0.658876 0.564880 -0.008775 0.124 Uiso 0.5 1 calc R U P A -1
H26B H 0.789090 0.583149 0.044442 0.124 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7036(9) 0.4455(5) 0.0570(3) 0.0685(18) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2399(3) . ?
Dy1 N1 2.380(3) . ?
Dy1 C10 2.656(4) . ?
Dy1 C6 2.655(3) . ?
Dy1 C8 2.652(4) . ?
Dy1 C20 2.654(3) . ?
Dy1 C19 2.620(4) . ?
Dy1 C9 2.636(4) . ?
Dy1 C16 2.674(3) . ?
Dy1 C17 2.658(4) . ?
Dy1 C18 2.645(4) . ?
Dy1 C7 2.636(3) . ?
I1 C2 2.087(3) . ?
I4 C5 2.073(3) . ?
I3 C4 2.068(4) . ?
I2 C3 2.059(4) . ?
Cl2 C26 1.719(6) . ?
Cl1A C26 1.642(11) . ?
N1 C5 1.370(4) . ?
N1 C2 1.363(4) . ?
C5 C4 1.383(5) . ?
C2 C3 1.372(5) . ?
C10 C6 1.418(5) . ?
C10 C9 1.411(6) . ?
C10 C15 1.492(6) . ?
C6 C11 1.503(6) . ?
C6 C7 1.410(6) . ?
C8 C9 1.422(6) . ?
C8 C7 1.414(6) . ?
C8 C13 1.494(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.510(5) . ?
C20 C19 1.415(6) . ?
C20 C16 1.421(5) . ?
C20 C25 1.494(5) . ?
C19 C18 1.425(6) . ?
C19 C24 1.509(6) . ?
C4 C3 1.414(5) . ?
C9 C14 1.505(6) . ?
C16 C17 1.416(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7 1.505(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.411(5) . ?
C17 C22 1.504(5) . ?
C18 C23 1.506(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl1B 1.678(9) . ?

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 I1 62.09(7) . . ?
N1 Dy1 C10 83.56(10) . . ?
N1 Dy1 C6 92.18(11) . . ?
N1 Dy1 C8 134.80(12) . . ?
N1 Dy1 C20 80.87(11) . . ?
N1 Dy1 C19 96.69(12) . . ?
N1 Dy1 C9 107.39(12) . . ?
N1 Dy1 C16 99.59(11) . . ?
N1 Dy1 C17 129.68(11) . . ?
N1 Dy1 C18 127.84(11) . . ?
N1 Dy1 C7 122.73(12) . . ?
C10 Dy1 I1 102.06(9) . . ?
C10 Dy1 C16 176.46(11) . . ?
C10 Dy1 C17 146.36(11) . . ?
C6 Dy1 I1 80.04(8) . . ?
C6 Dy1 C10 30.97(12) . . ?
C6 Dy1 C16 146.55(12) . . ?
C6 Dy1 C17 132.69(12) . . ?
C8 Dy1 I1 122.65(9) . . ?
C8 Dy1 C10 51.28(12) . . ?
C8 Dy1 C6 51.10(12) . . ?
C8 Dy1 C20 138.17(12) . . ?
C8 Dy1 C16 125.61(12) . . ?
C8 Dy1 C17 95.21(12) . . ?
C20 Dy1 I1 90.77(9) . . ?
C20 Dy1 C10 152.22(12) . . ?
C20 Dy1 C6 170.37(12) . . ?
C20 Dy1 C16 30.93(11) . . ?
C20 Dy1 C17 51.39(12) . . ?
C19 Dy1 I1 121.88(9) . . ?
C19 Dy1 C10 130.37(12) . . ?
C19 Dy1 C6 157.99(12) . . ?
C19 Dy1 C8 110.48(13) . . ?
C19 Dy1 C20 31.12(13) . . ?
C19 Dy1 C9 106.89(12) . . ?
C19 Dy1 C16 51.14(12) . . ?
C19 Dy1 C17 51.54(12) . . ?
C19 Dy1 C18 31.41(12) . . ?
C19 Dy1 C7 138.05(14) . . ?
C9 Dy1 I1 130.58(9) . . ?
C9 Dy1 C10 30.91(12) . . ?
C9 Dy1 C6 51.12(12) . . ?
C9 Dy1 C8 31.18(13) . . ?
C9 Dy1 C20 137.40(13) . . ?
C9 Dy1 C16 147.53(13) . . ?
C9 Dy1 C17 118.11(13) . . ?
C9 Dy1 C18 97.43(12) . . ?
C16 Dy1 I1 78.16(8) . . ?
C17 Dy1 I1 99.34(8) . . ?
C17 Dy1 C16 30.80(11) . . ?
C18 Dy1 I1 128.12(8) . . ?
C18 Dy1 C10 128.19(12) . . ?
C18 Dy1 C6 137.41(12) . . ?
C18 Dy1 C8 86.81(12) . . ?
C18 Dy1 C20 51.45(12) . . ?
C18 Dy1 C16 50.86(11) . . ?
C18 Dy1 C17 30.85(12) . . ?
C7 Dy1 I1 91.65(9) . . ?
C7 Dy1 C10 51.31(12) . . ?
C7 Dy1 C6 30.92(13) . . ?
C7 Dy1 C8 31.01(13) . . ?
C7 Dy1 C20 154.01(12) . . ?
C7 Dy1 C9 51.39(12) . . ?
C7 Dy1 C16 125.21(12) . . ?
C7 Dy1 C17 102.73(13) . . ?
C7 Dy1 C18 108.74(13) . . ?
C2 I1 Dy1 68.18(10) . . ?
C5 N1 Dy1 143.7(2) . . ?
C2 N1 Dy1 110.8(2) . . ?
C2 N1 C5 104.6(3) . . ?
N1 C5 I4 121.6(2) . . ?
N1 C5 C4 111.2(3) . . ?
C4 C5 I4 127.2(3) . . ?
N1 C2 I1 118.7(3) . . ?
N1 C2 C3 112.7(3) . . ?
C3 C2 I1 128.5(3) . . ?
C6 C10 Dy1 74.4(2) . . ?
C6 C10 C15 125.0(4) . . ?
C9 C10 Dy1 73.8(2) . . ?
C9 C10 C6 107.6(3) . . ?
C9 C10 C15 126.9(4) . . ?
C15 C10 Dy1 123.2(3) . . ?
C10 C6 Dy1 74.6(2) . . ?
C10 C6 C11 123.8(4) . . ?
C11 C6 Dy1 125.1(3) . . ?
C7 C6 Dy1 73.8(2) . . ?
C7 C6 C10 108.2(3) . . ?
C7 C6 C11 127.3(4) . . ?
C9 C8 Dy1 73.8(2) . . ?
C9 C8 C13 126.1(4) . . ?
C7 C8 Dy1 73.8(2) . . ?
C7 C8 C9 107.4(4) . . ?
C7 C8 C13 125.1(4) . . ?
C13 C8 Dy1 128.5(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.1(2) . . ?
C19 C20 C16 107.4(3) . . ?
C19 C20 C25 126.2(4) . . ?
C16 C20 Dy1 75.30(19) . . ?
C16 C20 C25 126.2(4) . . ?
C25 C20 Dy1 121.7(3) . . ?
C20 C19 Dy1 75.8(2) . . ?
C20 C19 C18 108.2(3) . . ?
C20 C19 C24 127.6(4) . . ?
C18 C19 Dy1 75.3(2) . . ?
C18 C19 C24 123.4(4) . . ?
C24 C19 Dy1 123.1(3) . . ?
C5 C4 I3 126.6(3) . . ?
C5 C4 C3 106.4(3) . . ?
C3 C4 I3 127.0(3) . . ?
C10 C9 Dy1 75.3(2) . . ?
C10 C9 C8 108.4(3) . . ?
C10 C9 C14 124.8(4) . . ?
C8 C9 Dy1 75.0(2) . . ?
C8 C9 C14 126.4(4) . . ?
C14 C9 Dy1 121.8(3) . . ?
C2 C3 I2 126.9(3) . . ?
C2 C3 C4 105.1(3) . . ?
C4 C3 I2 127.9(3) . . ?
C21 C16 Dy1 126.9(3) . . ?
C20 C16 Dy1 73.8(2) . . ?
C20 C16 C21 125.6(4) . . ?
C17 C16 Dy1 74.0(2) . . ?
C17 C16 C21 124.9(4) . . ?
C17 C16 C20 108.6(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.2(2) . . ?
C16 C17 C22 125.3(4) . . ?
C18 C17 Dy1 74.1(2) . . ?
C18 C17 C16 107.8(3) . . ?
C18 C17 C22 126.5(4) . . ?
C22 C17 Dy1 122.3(3) . . ?
C19 C18 Dy1 73.3(2) . . ?
C19 C18 C23 125.1(4) . . ?
C17 C18 Dy1 75.1(2) . . ?
C17 C18 C19 108.0(3) . . ?
C17 C18 C23 125.5(4) . . ?
C23 C18 Dy1 127.8(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.3(2) . . ?
C6 C7 C8 108.3(3) . . ?
C6 C7 C12 126.3(4) . . ?
C8 C7 Dy1 75.1(2) . . ?
C8 C7 C12 125.2(4) . . ?
C12 C7 Dy1 120.5(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.8 . . ?
Cl2 C26 H26D 106.8 . . ?
Cl2 C26 H26A 108.5 . . ?
Cl2 C26 H26B 108.5 . . ?
Cl1A C26 Cl2 122.0(5) . . ?
Cl1A C26 H26C 106.8 . . ?
Cl1A C26 H26D 106.8 . . ?
Cl1A C26 H26A 95.7 . . ?
Cl1A C26 H26B 112.9 . . ?
Cl1A C26 Cl1B 12.8(5) . . ?
H26C C26 H26D 106.7 . . ?
H26C C26 H26A 13.0 . . ?
H26C C26 H26B 96.5 . . ?
H26D C26 H26A 117.3 . . ?
H26D C26 H26B 10.5 . . ?
H26A C26 H26B 107.5 . . ?
Cl1B C26 Cl2 114.9(4) . . ?
Cl1B C26 H26C 119.7 . . ?
Cl1B C26 H26D 100.8 . . ?
Cl1B C26 H26A 108.5 . . ?
Cl1B C26 H26B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 12.1(5) . . . . ?
Dy1 N1 C5 C4 -168.0(3) . . . . ?
Dy1 N1 C2 I1 -5.6(3) . . . . ?
Dy1 N1 C2 C3 172.1(2) . . . . ?
Dy1 C10 C6 C11 122.2(4) . . . . ?
Dy1 C10 C6 C7 -66.7(2) . . . . ?
Dy1 C10 C9 C8 68.4(3) . . . . ?
Dy1 C10 C9 C14 -118.8(4) . . . . ?
Dy1 C6 C7 C8 -68.5(3) . . . . ?
Dy1 C6 C7 C12 117.3(4) . . . . ?
Dy1 C8 C9 C10 -68.6(3) . . . . ?
Dy1 C8 C9 C14 118.7(4) . . . . ?
Dy1 C8 C7 C6 68.6(2) . . . . ?
Dy1 C8 C7 C12 -117.1(4) . . . . ?
Dy1 C20 C19 C18 -69.0(3) . . . . ?
Dy1 C20 C19 C24 121.0(4) . . . . ?
Dy1 C20 C16 C21 -124.1(4) . . . . ?
Dy1 C20 C16 C17 66.3(2) . . . . ?
Dy1 C19 C18 C17 -67.6(3) . . . . ?
Dy1 C19 C18 C23 124.8(4) . . . . ?
Dy1 C16 C17 C18 67.5(2) . . . . ?
Dy1 C16 C17 C22 -119.3(4) . . . . ?
Dy1 C17 C18 C19 66.5(3) . . . . ?
Dy1 C17 C18 C23 -126.1(4) . . . . ?
I1 C2 C3 I2 -4.9(5) . . . . ?
I1 C2 C3 C4 177.9(3) . . . . ?
I4 C5 C4 I3 -0.8(5) . . . . ?
I4 C5 C4 C3 -179.1(3) . . . . ?
I3 C4 C3 I2 3.7(5) . . . . ?
I3 C4 C3 C2 -179.2(3) . . . . ?
N1 C5 C4 I3 179.3(2) . . . . ?
N1 C5 C4 C3 1.1(4) . . . . ?
N1 C2 C3 I2 177.6(2) . . . . ?
N1 C2 C3 C4 0.5(4) . . . . ?
C5 N1 C2 I1 -177.5(2) . . . . ?
C5 N1 C2 C3 0.2(4) . . . . ?
C5 C4 C3 I2 -178.0(3) . . . . ?
C5 C4 C3 C2 -0.9(4) . . . . ?
C2 N1 C5 I4 179.4(2) . . . . ?
C2 N1 C5 C4 -0.8(4) . . . . ?
C10 C6 C7 Dy1 67.2(2) . . . . ?
C10 C6 C7 C8 -1.3(4) . . . . ?
C10 C6 C7 C12 -175.5(4) . . . . ?
C6 C10 C9 Dy1 -67.3(2) . . . . ?
C6 C10 C9 C8 1.1(4) . . . . ?
C6 C10 C9 C14 173.9(4) . . . . ?
C21 C16 C17 Dy1 124.1(4) . . . . ?
C21 C16 C17 C18 -168.4(4) . . . . ?
C21 C16 C17 C22 4.8(6) . . . . ?
C20 C19 C18 Dy1 69.3(3) . . . . ?
C20 C19 C18 C17 1.7(4) . . . . ?
C20 C19 C18 C23 -165.9(4) . . . . ?
C20 C16 C17 Dy1 -66.2(2) . . . . ?
C20 C16 C17 C18 1.3(4) . . . . ?
C20 C16 C17 C22 174.5(4) . . . . ?
C19 C20 C16 Dy1 -66.6(3) . . . . ?
C19 C20 C16 C21 169.3(4) . . . . ?
C19 C20 C16 C17 -0.2(4) . . . . ?
C9 C10 C6 Dy1 66.9(3) . . . . ?
C9 C10 C6 C11 -171.0(4) . . . . ?
C9 C10 C6 C7 0.1(4) . . . . ?
C9 C8 C7 Dy1 -66.7(3) . . . . ?
C9 C8 C7 C6 1.9(4) . . . . ?
C9 C8 C7 C12 176.2(4) . . . . ?
C16 C20 C19 Dy1 68.1(3) . . . . ?
C16 C20 C19 C18 -0.9(4) . . . . ?
C16 C20 C19 C24 -170.9(4) . . . . ?
C16 C17 C18 Dy1 -68.3(2) . . . . ?
C16 C17 C18 C19 -1.8(4) . . . . ?
C16 C17 C18 C23 165.6(4) . . . . ?
C25 C20 C19 Dy1 -117.3(4) . . . . ?
C25 C20 C19 C18 173.7(4) . . . . ?
C25 C20 C19 C24 3.7(7) . . . . ?
C25 C20 C16 Dy1 118.8(4) . . . . ?
C25 C20 C16 C21 -5.3(6) . . . . ?
C25 C20 C16 C17 -174.8(4) . . . . ?
C15 C10 C6 Dy1 -119.9(4) . . . . ?
C15 C10 C6 C11 2.3(6) . . . . ?
C15 C10 C6 C7 173.4(3) . . . . ?
C15 C10 C9 Dy1 119.6(4) . . . . ?
C15 C10 C9 C8 -172.0(4) . . . . ?
C15 C10 C9 C14 0.9(6) . . . . ?
C11 C6 C7 Dy1 -122.1(4) . . . . ?
C11 C6 C7 C8 169.4(4) . . . . ?
C11 C6 C7 C12 -4.8(6) . . . . ?
C22 C17 C18 Dy1 118.6(4) . . . . ?
C22 C17 C18 C19 -174.9(4) . . . . ?
C22 C17 C18 C23 -7.4(6) . . . . ?
C7 C8 C9 Dy1 66.7(3) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C7 C8 C9 C14 -174.6(4) . . . . ?
C13 C8 C9 Dy1 -126.1(4) . . . . ?
C13 C8 C9 C10 165.3(4) . . . . ?
C13 C8 C9 C14 -7.4(6) . . . . ?
C13 C8 C7 Dy1 126.0(4) . . . . ?
C13 C8 C7 C6 -165.4(4) . . . . ?
C13 C8 C7 C12 8.9(6) . . . . ?
C24 C19 C18 Dy1 -120.2(4) . . . . ?
C24 C19 C18 C17 172.2(4) . . . . ?
C24 C19 C18 C23 4.7(6) . . . . ?

_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 2.446
_oxdiff_exptl_absorpt_empirical_full_min 0.658
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP250K
_database_code_depnum_ccdc_archive 'CCDC 2350197'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3931(3)
_cell_length_b                   14.3920(4)
_cell_length_c                   21.4414(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.072(3)
_cell_angle_gamma                90
_cell_volume                     3136.21(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17118
_cell_measurement_temperature    250.0(1)
_cell_measurement_theta_max      30.3220
_cell_measurement_theta_min      2.8490
_shelx_estimated_absorpt_T_max   0.532
_shelx_estimated_absorpt_T_min   0.207
_exptl_absorpt_coefficient_mu    6.505
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 1 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-7 6 -22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9559 -1.1274 0.2057 -0.0783 -0.0142 0.0325
-1.0710 0.8842 0.0877 0.0038 0.0040 0.0859
0.9559 1.1274 -0.2057 0.0783 0.0142 -0.0325
1.0710 -0.8842 -0.0877 -0.0038 -0.0040 -0.0859
-0.0273 -0.0427 -0.9920 -0.0100 0.0322 0.0044
0.0273 0.0427 0.9920 0.0100 -0.0322 -0.0044
-1.0163 0.9696 2.0718 0.0239 -0.0605 0.0770
1.0163 -0.9696 -2.0718 -0.0239 0.0605 -0.0770
1.0983 -0.8414 0.9043 0.0063 -0.0363 -0.0903
-0.0029 1.0912 1.9251 0.0612 -0.0554 0.0178
2.1117 -0.7198 0.7576 0.0435 -0.0312 -0.1495
-0.1122 0.9203 -2.0431 0.0210 0.0736 0.0356
-1.0681 -0.2071 -1.8373 -0.0574 0.0594 0.0681
-0.9588 -0.0361 2.1308 -0.0172 -0.0696 0.0503
-6.8627 5.6499 -21.8353 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39250
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.753
_diffrn_reflns_theta_min         2.453
_diffrn_ambient_temperature      250.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0326765000
_diffrn_orient_matrix_UB_12      0.0431260000
_diffrn_orient_matrix_UB_13      0.0073713000
_diffrn_orient_matrix_UB_21      -0.0005972000
_diffrn_orient_matrix_UB_22      0.0070823000
_diffrn_orient_matrix_UB_23      -0.0327950000
_diffrn_orient_matrix_UB_31      -0.0616647000
_diffrn_orient_matrix_UB_32      0.0227878000
_diffrn_orient_matrix_UB_33      -0.0037621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6810
_reflns_number_total             8957
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8957
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80393(2) 0.71597(2) 0.33888(2) 0.02769(6) Uani 1 1 d . . . . .
I1 I 0.52387(3) 0.61736(2) 0.27979(2) 0.04087(8) Uani 1 1 d . . . . .
I4 I 0.82220(3) 0.93955(2) 0.20051(2) 0.04741(9) Uani 1 1 d . . . . .
I3 I 0.48644(3) 0.93838(2) 0.08217(2) 0.04789(9) Uani 1 1 d . . . . .
I2 I 0.29367(3) 0.72404(2) 0.12935(2) 0.06242(11) Uani 1 1 d . . . . .
Cl2 Cl 0.60867(19) 0.62688(13) 0.07892(9) 0.0830(5) Uani 1 1 d . . . . .
Cl1A Cl 0.6956(10) 0.4423(7) 0.0390(6) 0.136(4) Uani 0.5 1 d . U P A 1
N1 N 0.6779(3) 0.7742(2) 0.24092(16) 0.0317(7) Uani 1 1 d . . . . .
C5 C 0.6693(4) 0.8456(3) 0.1982(2) 0.0321(8) Uani 1 1 d . . . . .
C2 C 0.5600(4) 0.7297(3) 0.2243(2) 0.0324(9) Uani 1 1 d . . . . .
C10 C 0.9572(4) 0.6483(3) 0.2653(2) 0.0369(9) Uani 1 1 d . . . . .
C6 C 0.8874(4) 0.5713(3) 0.2815(2) 0.0391(10) Uani 1 1 d . . . . .
C8 C 1.0274(4) 0.6216(3) 0.3719(2) 0.0436(11) Uani 1 1 d . . . . .
C21 C 0.5214(5) 0.7369(4) 0.4242(3) 0.0597(15) Uani 1 1 d . . . . .
H21A H 0.457458 0.754972 0.386340 0.090 Uiso 1 1 calc R U . . .
H21B H 0.496453 0.763073 0.461612 0.090 Uiso 1 1 calc R U . . .
H21C H 0.524024 0.669708 0.427536 0.090 Uiso 1 1 calc R U . . .
C20 C 0.6806(5) 0.8523(3) 0.3850(2) 0.0406(10) Uani 1 1 d . . . . .
C19 C 0.8157(5) 0.8724(3) 0.4028(2) 0.0407(10) Uani 1 1 d . . . . .
C4 C 0.5492(4) 0.8448(3) 0.1556(2) 0.0348(9) Uani 1 1 d . . . . .
C9 C 1.0432(4) 0.6805(3) 0.3209(3) 0.0417(10) Uani 1 1 d . . . . .
C3 C 0.4783(4) 0.7700(3) 0.1732(2) 0.0345(9) Uani 1 1 d . . . . .
C16 C 0.6553(4) 0.7727(3) 0.4194(2) 0.0386(10) Uani 1 1 d . . . . .
C25 C 0.5785(6) 0.9115(4) 0.3425(3) 0.0662(17) Uani 1 1 d . . . . .
H25A H 0.621095 0.951105 0.316276 0.099 Uiso 1 1 calc R U . . .
H25B H 0.533688 0.949692 0.368573 0.099 Uiso 1 1 calc R U . . .
H25C H 0.515121 0.871723 0.315297 0.099 Uiso 1 1 calc R U . . .
C15 C 0.9534(6) 0.6812(4) 0.1984(3) 0.0655(16) Uani 1 1 d . . . . .
H15A H 0.863195 0.681332 0.174530 0.098 Uiso 1 1 calc R U . . .
H15B H 1.005644 0.639817 0.177921 0.098 Uiso 1 1 calc R U . . .
H15C H 0.989080 0.743598 0.199554 0.098 Uiso 1 1 calc R U . . .
C12 C 0.8880(7) 0.4760(4) 0.3844(4) 0.079(2) Uani 1 1 d . . . . .
H12A H 0.896798 0.494073 0.428695 0.118 Uiso 1 1 calc R U . . .
H12B H 0.943969 0.422858 0.381777 0.118 Uiso 1 1 calc R U . . .
H12C H 0.797164 0.459816 0.366647 0.118 Uiso 1 1 calc R U . . .
C11 C 0.8003(6) 0.5091(4) 0.2341(3) 0.0681(17) Uani 1 1 d . . . . .
H11A H 0.753291 0.466753 0.256548 0.102 Uiso 1 1 calc R U . . .
H11B H 0.853853 0.473864 0.210503 0.102 Uiso 1 1 calc R U . . .
H11C H 0.737736 0.546729 0.204756 0.102 Uiso 1 1 calc R U . . .
C14 C 1.1432(6) 0.7559(4) 0.3232(4) 0.077(2) Uani 1 1 d . . . . .
H14A H 1.099221 0.813478 0.307850 0.115 Uiso 1 1 calc R U . . .
H14B H 1.204091 0.738996 0.296406 0.115 Uiso 1 1 calc R U . . .
H14C H 1.191228 0.764141 0.366765 0.115 Uiso 1 1 calc R U . . .
C17 C 0.7756(4) 0.7429(3) 0.4576(2) 0.0376(9) Uani 1 1 d . . . . .
C18 C 0.8735(4) 0.8049(3) 0.4483(2) 0.0378(9) Uani 1 1 d . . . . .
C22 C 0.7895(6) 0.6653(4) 0.5068(3) 0.0611(14) Uani 1 1 d . . . . .
H22A H 0.714590 0.623831 0.496208 0.092 Uiso 1 1 calc R U . . .
H22B H 0.793156 0.691858 0.548735 0.092 Uiso 1 1 calc R U . . .
H22C H 0.869767 0.630825 0.506896 0.092 Uiso 1 1 calc R U . . .
C7 C 0.9287(5) 0.5559(3) 0.3473(3) 0.0423(11) Uani 1 1 d . . . . .
C23 C 1.0094(5) 0.8120(5) 0.4906(3) 0.0678(17) Uani 1 1 d . . . . .
H23A H 1.032118 0.753457 0.512501 0.102 Uiso 1 1 calc R U . . .
H23B H 1.010134 0.861091 0.521652 0.102 Uiso 1 1 calc R U . . .
H23C H 1.072986 0.826096 0.464633 0.102 Uiso 1 1 calc R U . . .
C13 C 1.1185(7) 0.6154(5) 0.4359(3) 0.085(2) Uani 1 1 d . . . . .
H13A H 1.161704 0.674785 0.446416 0.128 Uiso 1 1 calc R U . . .
H13B H 1.184145 0.567844 0.434838 0.128 Uiso 1 1 calc R U . . .
H13C H 1.068616 0.599510 0.467928 0.128 Uiso 1 1 calc R U . . .
C24 C 0.8869(7) 0.9572(4) 0.3859(3) 0.074(2) Uani 1 1 d . . . . .
H24A H 0.968789 0.938375 0.374701 0.111 Uiso 1 1 calc R U . . .
H24B H 0.905388 0.998933 0.422147 0.111 Uiso 1 1 calc R U . . .
H24C H 0.832096 0.988666 0.349885 0.111 Uiso 1 1 calc R U . . .
C26 C 0.6949(11) 0.5595(5) 0.0367(5) 0.115(4) Uani 1 1 d . . . . .
H26C H 0.664993 0.576963 -0.008214 0.138 Uiso 0.5 1 calc R U P A 1
H26D H 0.786930 0.579255 0.049094 0.138 Uiso 0.5 1 calc R U P A 1
H26A H 0.652682 0.563081 -0.008638 0.138 Uiso 0.5 1 calc R U P A -1
H26B H 0.783941 0.584874 0.041551 0.138 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7054(11) 0.4501(6) 0.0585(4) 0.091(2) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2479(3) . ?
Dy1 N1 2.383(3) . ?
Dy1 C10 2.651(4) . ?
Dy1 C6 2.656(4) . ?
Dy1 C8 2.656(4) . ?
Dy1 C20 2.646(4) . ?
Dy1 C19 2.625(4) . ?
Dy1 C9 2.644(4) . ?
Dy1 C16 2.674(4) . ?
Dy1 C17 2.651(4) . ?
Dy1 C18 2.637(4) . ?
Dy1 C7 2.631(4) . ?
I1 C2 2.088(4) . ?
I4 C5 2.079(4) . ?
I3 C4 2.072(4) . ?
I2 C3 2.061(4) . ?
Cl2 C26 1.703(7) . ?
Cl1A C26 1.688(13) . ?
N1 C5 1.367(5) . ?
N1 C2 1.363(5) . ?
C5 C4 1.383(6) . ?
C2 C3 1.366(6) . ?
C10 C6 1.408(6) . ?
C10 C9 1.411(7) . ?
C10 C15 1.503(7) . ?
C6 C11 1.505(7) . ?
C6 C7 1.404(7) . ?
C8 C9 1.419(7) . ?
C8 C7 1.414(7) . ?
C8 C13 1.498(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 C16 1.507(7) . ?
C20 C19 1.406(7) . ?
C20 C16 1.417(6) . ?
C20 C25 1.510(6) . ?
C19 C18 1.419(6) . ?
C19 C24 1.509(7) . ?
C4 C3 1.400(6) . ?
C9 C14 1.497(7) . ?
C16 C17 1.410(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 C7 1.508(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C17 C18 1.398(6) . ?
C17 C22 1.523(7) . ?
C18 C23 1.514(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 Cl1B 1.641(10) . ?

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 I1 61.80(8) . . ?
N1 Dy1 C10 83.82(12) . . ?
N1 Dy1 C6 92.28(13) . . ?
N1 Dy1 C8 134.73(14) . . ?
N1 Dy1 C20 81.31(13) . . ?
N1 Dy1 C19 96.62(14) . . ?
N1 Dy1 C9 107.45(14) . . ?
N1 Dy1 C16 100.19(13) . . ?
N1 Dy1 C17 130.08(13) . . ?
N1 Dy1 C18 127.69(13) . . ?
N1 Dy1 C7 122.72(14) . . ?
C10 Dy1 I1 102.02(10) . . ?
C10 Dy1 C6 30.76(14) . . ?
C10 Dy1 C8 50.96(14) . . ?
C10 Dy1 C16 175.39(13) . . ?
C6 Dy1 I1 80.19(10) . . ?
C6 Dy1 C8 50.97(14) . . ?
C6 Dy1 C16 145.86(14) . . ?
C8 Dy1 I1 122.89(11) . . ?
C8 Dy1 C16 125.08(15) . . ?
C20 Dy1 I1 90.30(11) . . ?
C20 Dy1 C10 153.28(14) . . ?
C20 Dy1 C6 170.27(14) . . ?
C20 Dy1 C8 138.12(15) . . ?
C20 Dy1 C16 30.89(14) . . ?
C20 Dy1 C17 51.17(14) . . ?
C19 Dy1 I1 121.24(11) . . ?
C19 Dy1 C10 131.10(14) . . ?
C19 Dy1 C6 158.50(14) . . ?
C19 Dy1 C8 110.90(15) . . ?
C19 Dy1 C20 30.94(15) . . ?
C19 Dy1 C9 107.40(14) . . ?
C19 Dy1 C16 51.06(14) . . ?
C19 Dy1 C17 51.40(14) . . ?
C19 Dy1 C18 31.29(14) . . ?
C19 Dy1 C7 138.31(16) . . ?
C9 Dy1 I1 130.70(10) . . ?
C9 Dy1 C10 30.91(14) . . ?
C9 Dy1 C6 51.14(14) . . ?
C9 Dy1 C8 31.07(15) . . ?
C9 Dy1 C20 137.85(15) . . ?
C9 Dy1 C16 147.21(15) . . ?
C9 Dy1 C17 117.68(15) . . ?
C16 Dy1 I1 78.10(10) . . ?
C17 Dy1 I1 99.67(10) . . ?
C17 Dy1 C10 145.74(13) . . ?
C17 Dy1 C6 132.25(14) . . ?
C17 Dy1 C8 94.89(14) . . ?
C17 Dy1 C16 30.70(14) . . ?
C18 Dy1 I1 128.00(9) . . ?
C18 Dy1 C10 128.37(14) . . ?
C18 Dy1 C6 137.52(14) . . ?
C18 Dy1 C8 87.08(14) . . ?
C18 Dy1 C20 51.08(14) . . ?
C18 Dy1 C9 97.58(14) . . ?
C18 Dy1 C16 50.60(14) . . ?
C18 Dy1 C17 30.66(14) . . ?
C7 Dy1 I1 91.87(11) . . ?
C7 Dy1 C10 50.98(14) . . ?
C7 Dy1 C6 30.80(15) . . ?
C7 Dy1 C8 31.02(15) . . ?
C7 Dy1 C20 153.36(15) . . ?
C7 Dy1 C9 51.39(14) . . ?
C7 Dy1 C16 124.46(14) . . ?
C7 Dy1 C17 102.37(15) . . ?
C7 Dy1 C18 108.92(15) . . ?
C2 I1 Dy1 68.32(11) . . ?
C5 N1 Dy1 143.4(3) . . ?
C2 N1 Dy1 111.3(3) . . ?
C2 N1 C5 104.4(3) . . ?
N1 C5 I4 122.0(3) . . ?
N1 C5 C4 111.1(3) . . ?
C4 C5 I4 126.9(3) . . ?
N1 C2 I1 118.3(3) . . ?
N1 C2 C3 112.6(4) . . ?
C3 C2 I1 129.0(3) . . ?
C6 C10 Dy1 74.8(2) . . ?
C6 C10 C9 108.5(4) . . ?
C6 C10 C15 124.8(5) . . ?
C9 C10 Dy1 74.3(2) . . ?
C9 C10 C15 126.1(5) . . ?
C15 C10 Dy1 123.6(3) . . ?
C10 C6 Dy1 74.4(2) . . ?
C10 C6 C11 124.7(5) . . ?
C11 C6 Dy1 124.7(3) . . ?
C7 C6 Dy1 73.6(2) . . ?
C7 C6 C10 107.9(4) . . ?
C7 C6 C11 126.8(5) . . ?
C9 C8 Dy1 74.0(2) . . ?
C9 C8 C13 126.0(5) . . ?
C7 C8 Dy1 73.5(2) . . ?
C7 C8 C9 107.7(4) . . ?
C7 C8 C13 124.9(5) . . ?
C13 C8 Dy1 128.7(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.7(2) . . ?
C19 C20 C16 108.0(4) . . ?
C19 C20 C25 125.7(5) . . ?
C16 C20 Dy1 75.7(2) . . ?
C16 C20 C25 126.0(5) . . ?
C25 C20 Dy1 121.8(3) . . ?
C20 C19 Dy1 75.3(2) . . ?
C20 C19 C18 107.5(4) . . ?
C20 C19 C24 127.8(5) . . ?
C18 C19 Dy1 74.8(2) . . ?
C18 C19 C24 124.1(5) . . ?
C24 C19 Dy1 122.7(3) . . ?
C5 C4 I3 126.4(3) . . ?
C5 C4 C3 106.4(4) . . ?
C3 C4 I3 127.2(3) . . ?
C10 C9 Dy1 74.8(2) . . ?
C10 C9 C8 107.5(4) . . ?
C10 C9 C14 125.3(5) . . ?
C8 C9 Dy1 74.9(2) . . ?
C8 C9 C14 126.8(5) . . ?
C14 C9 Dy1 121.5(3) . . ?
C2 C3 I2 126.4(3) . . ?
C2 C3 C4 105.5(4) . . ?
C4 C3 I2 128.0(3) . . ?
C21 C16 Dy1 127.3(3) . . ?
C20 C16 Dy1 73.5(2) . . ?
C20 C16 C21 125.8(5) . . ?
C17 C16 Dy1 73.7(2) . . ?
C17 C16 C21 125.2(5) . . ?
C17 C16 C20 108.0(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.6(3) . . ?
C16 C17 C22 124.7(4) . . ?
C18 C17 Dy1 74.1(2) . . ?
C18 C17 C16 107.9(4) . . ?
C18 C17 C22 126.9(4) . . ?
C22 C17 Dy1 123.0(3) . . ?
C19 C18 Dy1 73.9(2) . . ?
C19 C18 C23 124.9(5) . . ?
C17 C18 Dy1 75.2(2) . . ?
C17 C18 C19 108.6(4) . . ?
C17 C18 C23 125.0(5) . . ?
C23 C18 Dy1 127.8(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.6(2) . . ?
C6 C7 C8 108.4(4) . . ?
C6 C7 C12 126.2(5) . . ?
C8 C7 Dy1 75.5(2) . . ?
C8 C7 C12 125.0(5) . . ?
C12 C7 Dy1 121.0(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.4 . . ?
Cl2 C26 H26D 106.4 . . ?
Cl2 C26 H26A 108.8 . . ?
Cl2 C26 H26B 108.8 . . ?
Cl1A C26 Cl2 123.6(6) . . ?
Cl1A C26 H26C 106.4 . . ?
Cl1A C26 H26D 106.4 . . ?
Cl1A C26 H26A 94.5 . . ?
Cl1A C26 H26B 111.7 . . ?
H26C C26 H26D 106.5 . . ?
H26C C26 H26A 13.9 . . ?
H26C C26 H26B 96.2 . . ?
H26D C26 H26A 117.6 . . ?
H26D C26 H26B 10.4 . . ?
H26A C26 H26B 107.7 . . ?
Cl1B C26 Cl2 113.9(5) . . ?
Cl1B C26 Cl1A 14.6(6) . . ?
Cl1B C26 H26C 120.9 . . ?
Cl1B C26 H26D 101.4 . . ?
Cl1B C26 H26A 108.8 . . ?
Cl1B C26 H26B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 12.7(6) . . . . ?
Dy1 N1 C5 C4 -167.3(3) . . . . ?
Dy1 N1 C2 I1 -5.8(4) . . . . ?
Dy1 N1 C2 C3 171.6(3) . . . . ?
Dy1 C10 C6 C11 121.8(4) . . . . ?
Dy1 C10 C6 C7 -66.6(3) . . . . ?
Dy1 C10 C9 C8 68.4(3) . . . . ?
Dy1 C10 C9 C14 -118.2(5) . . . . ?
Dy1 C6 C7 C8 -69.0(3) . . . . ?
Dy1 C6 C7 C12 118.1(5) . . . . ?
Dy1 C8 C9 C10 -68.3(3) . . . . ?
Dy1 C8 C9 C14 118.3(5) . . . . ?
Dy1 C8 C7 C6 69.1(3) . . . . ?
Dy1 C8 C7 C12 -117.9(5) . . . . ?
Dy1 C20 C19 C18 -68.5(3) . . . . ?
Dy1 C20 C19 C24 120.2(5) . . . . ?
Dy1 C20 C16 C21 -124.4(5) . . . . ?
Dy1 C20 C16 C17 66.2(3) . . . . ?
Dy1 C19 C18 C17 -67.8(3) . . . . ?
Dy1 C19 C18 C23 125.3(5) . . . . ?
Dy1 C16 C17 C18 67.7(3) . . . . ?
Dy1 C16 C17 C22 -120.4(4) . . . . ?
Dy1 C17 C18 C19 66.9(3) . . . . ?
Dy1 C17 C18 C23 -126.1(5) . . . . ?
I1 C2 C3 I2 -5.5(6) . . . . ?
I1 C2 C3 C4 177.5(3) . . . . ?
I4 C5 C4 I3 -0.6(6) . . . . ?
I4 C5 C4 C3 -179.2(3) . . . . ?
I3 C4 C3 I2 3.7(6) . . . . ?
I3 C4 C3 C2 -179.4(3) . . . . ?
N1 C5 C4 I3 179.4(3) . . . . ?
N1 C5 C4 C3 0.9(5) . . . . ?
N1 C2 C3 I2 177.6(3) . . . . ?
N1 C2 C3 C4 0.5(5) . . . . ?
C5 N1 C2 I1 -177.3(3) . . . . ?
C5 N1 C2 C3 0.0(5) . . . . ?
C5 C4 C3 I2 -177.8(3) . . . . ?
C5 C4 C3 C2 -0.8(5) . . . . ?
C2 N1 C5 I4 179.5(3) . . . . ?
C2 N1 C5 C4 -0.6(5) . . . . ?
C10 C6 C7 Dy1 67.1(3) . . . . ?
C10 C6 C7 C8 -1.9(5) . . . . ?
C10 C6 C7 C12 -174.8(4) . . . . ?
C6 C10 C9 Dy1 -67.6(3) . . . . ?
C6 C10 C9 C8 0.8(5) . . . . ?
C6 C10 C9 C14 174.3(4) . . . . ?
C21 C16 C17 Dy1 124.5(4) . . . . ?
C21 C16 C17 C18 -167.8(4) . . . . ?
C21 C16 C17 C22 4.0(7) . . . . ?
C20 C19 C18 Dy1 68.9(3) . . . . ?
C20 C19 C18 C17 1.1(5) . . . . ?
C20 C19 C18 C23 -165.8(4) . . . . ?
C20 C16 C17 Dy1 -66.0(3) . . . . ?
C20 C16 C17 C18 1.7(5) . . . . ?
C20 C16 C17 C22 173.6(4) . . . . ?
C19 C20 C16 Dy1 -67.2(3) . . . . ?
C19 C20 C16 C21 168.4(4) . . . . ?
C19 C20 C16 C17 -1.0(5) . . . . ?
C9 C10 C6 Dy1 67.2(3) . . . . ?
C9 C10 C6 C11 -171.0(4) . . . . ?
C9 C10 C6 C7 0.7(5) . . . . ?
C9 C8 C7 Dy1 -66.7(3) . . . . ?
C9 C8 C7 C6 2.3(5) . . . . ?
C9 C8 C7 C12 175.4(4) . . . . ?
C16 C20 C19 Dy1 68.5(3) . . . . ?
C16 C20 C19 C18 0.0(5) . . . . ?
C16 C20 C19 C24 -171.3(5) . . . . ?
C16 C17 C18 Dy1 -68.7(3) . . . . ?
C16 C17 C18 C19 -1.7(5) . . . . ?
C16 C17 C18 C23 165.2(4) . . . . ?
C25 C20 C19 Dy1 -117.8(5) . . . . ?
C25 C20 C19 C18 173.7(4) . . . . ?
C25 C20 C19 C24 2.4(8) . . . . ?
C25 C20 C16 Dy1 119.1(5) . . . . ?
C25 C20 C16 C21 -5.2(8) . . . . ?
C25 C20 C16 C17 -174.7(4) . . . . ?
C15 C10 C6 Dy1 -120.7(4) . . . . ?
C15 C10 C6 C11 1.1(7) . . . . ?
C15 C10 C6 C7 172.8(4) . . . . ?
C15 C10 C9 Dy1 120.4(4) . . . . ?
C15 C10 C9 C8 -171.2(4) . . . . ?
C15 C10 C9 C14 2.3(7) . . . . ?
C11 C6 C7 Dy1 -121.5(5) . . . . ?
C11 C6 C7 C8 169.6(4) . . . . ?
C11 C6 C7 C12 -3.4(7) . . . . ?
C22 C17 C18 Dy1 119.7(5) . . . . ?
C22 C17 C18 C19 -173.4(4) . . . . ?
C22 C17 C18 C23 -6.5(7) . . . . ?
C7 C8 C9 Dy1 66.4(3) . . . . ?
C7 C8 C9 C10 -1.9(5) . . . . ?
C7 C8 C9 C14 -175.3(5) . . . . ?
C13 C8 C9 Dy1 -126.5(5) . . . . ?
C13 C8 C9 C10 165.1(4) . . . . ?
C13 C8 C9 C14 -8.2(8) . . . . ?
C13 C8 C7 Dy1 126.0(5) . . . . ?
C13 C8 C7 C6 -164.9(4) . . . . ?
C13 C8 C7 C12 8.1(7) . . . . ?
C24 C19 C18 Dy1 -119.5(5) . . . . ?
C24 C19 C18 C17 172.7(4) . . . . ?
C24 C19 C18 C23 5.8(7) . . . . ?

_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 2.460
_oxdiff_exptl_absorpt_empirical_full_min 0.582
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP190K
_database_code_depnum_ccdc_archive 'CCDC 2350199'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3596(2)
_cell_length_b                   14.3374(3)
_cell_length_c                   21.3250(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.800(2)
_cell_angle_gamma                90
_cell_volume                     3100.47(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19505
_cell_measurement_temperature    190.0(1)
_cell_measurement_theta_max      31.9260
_cell_measurement_theta_min      2.8400
_shelx_estimated_absorpt_T_max   0.529
_shelx_estimated_absorpt_T_min   0.205
_exptl_absorpt_coefficient_mu    6.580
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1241
1 1 0 0.1231
-1 1 0 0.1293
-1 -1 0 0.1498
0 0 1 0.0585
0 0 -1 0.0528
1 1 -2 0.0993
-1 -1 2 0.1399
-1 -1 -1 0.1333
0 1 -2 0.0924
-2 -1 -1 0.1448
0 1 2 0.0988
1 0 2 0.1081
1 0 -2 0.1036
6 7 22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0051 -1.0172 -0.0935 -0.0783 -0.0142 0.0325
1.0097 0.9951 -0.0055 0.0038 0.0040 0.0859
-1.0051 1.0172 0.0935 0.0783 0.0142 -0.0325
-1.0097 -0.9951 0.0055 -0.0038 -0.0040 -0.0859
0.0088 -0.0214 0.9982 -0.0100 0.0322 0.0044
-0.0088 0.0214 -0.9982 0.0100 -0.0322 -0.0044
0.9922 1.0380 -2.0018 0.0239 -0.0605 0.0770
-0.9922 -1.0380 2.0018 -0.0239 0.0605 -0.0770
-1.0185 -0.9737 -0.9927 0.0063 -0.0363 -0.0903
-0.0152 1.0490 -1.9524 0.0612 -0.0554 0.0178
-2.0259 -0.9626 -0.9432 0.0435 -0.0312 -0.1495
0.0198 0.9633 2.0403 0.0210 0.0736 0.0356
1.0249 -0.0539 1.9469 -0.0574 0.0594 0.0681
0.9899 0.0318 -2.0458 -0.0172 -0.0696 0.0503
6.0103 6.7665 22.4234 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38506
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.757
_diffrn_reflns_theta_min         2.460
_diffrn_ambient_temperature      190.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0369856000
_diffrn_orient_matrix_UB_12      0.0412803000
_diffrn_orient_matrix_UB_13      -0.0088556000
_diffrn_orient_matrix_UB_21      -0.0033507000
_diffrn_orient_matrix_UB_22      0.0076232000
_diffrn_orient_matrix_UB_23      0.0324998000
_diffrn_orient_matrix_UB_31      0.0592433000
_diffrn_orient_matrix_UB_32      0.0261931000
_diffrn_orient_matrix_UB_33      0.0044942000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7076
_reflns_number_total             8841
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8841
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80445(2) 0.71482(2) 0.33928(2) 0.02060(5) Uani 1 1 d . . . . .
I1 I 0.52482(2) 0.61529(2) 0.28133(2) 0.02958(7) Uani 1 1 d . . . . .
I4 I 0.82103(3) 0.93966(2) 0.20058(2) 0.03428(7) Uani 1 1 d . . . . .
I3 I 0.48400(3) 0.93682(2) 0.08166(2) 0.03479(7) Uani 1 1 d . . . . .
I2 I 0.29243(3) 0.72122(2) 0.13034(2) 0.04623(9) Uani 1 1 d . . . . .
Cl2 Cl 0.60912(15) 0.62784(10) 0.07936(7) 0.0586(3) Uani 1 1 d . . . . .
Cl1A Cl 0.6920(11) 0.4443(7) 0.0385(5) 0.116(3) Uani 0.5 1 d . U P A 1
N1 N 0.6785(3) 0.7738(2) 0.24193(15) 0.0239(6) Uani 1 1 d . . . . .
C5 C 0.6686(3) 0.8454(2) 0.19853(18) 0.0228(7) Uani 1 1 d . . . . .
C2 C 0.5597(3) 0.7281(2) 0.22517(18) 0.0240(7) Uani 1 1 d . . . . .
C10 C 0.9575(4) 0.6481(3) 0.26404(19) 0.0272(8) Uani 1 1 d . . . . .
C6 C 0.8874(4) 0.5701(2) 0.2802(2) 0.0287(8) Uani 1 1 d . . . . .
C8 C 1.0284(4) 0.6202(3) 0.3714(2) 0.0331(9) Uani 1 1 d . . . . .
C21 C 0.5195(4) 0.7386(3) 0.4242(2) 0.0421(11) Uani 1 1 d . . . . .
H21A H 0.455371 0.758014 0.386052 0.063 Uiso 1 1 calc R U . . .
H21B H 0.494305 0.764582 0.462510 0.063 Uiso 1 1 calc R U . . .
H21C H 0.521026 0.670363 0.426987 0.063 Uiso 1 1 calc R U . . .
C20 C 0.6830(4) 0.8536(3) 0.38606(19) 0.0303(8) Uani 1 1 d . . . . .
C19 C 0.8195(4) 0.8717(3) 0.4040(2) 0.0321(9) Uani 1 1 d . . . . .
C4 C 0.5487(4) 0.8439(2) 0.15582(18) 0.0251(7) Uani 1 1 d . . . . .
C9 C 1.0435(4) 0.6797(3) 0.3203(2) 0.0319(9) Uani 1 1 d . . . . .
C3 C 0.4763(4) 0.7681(2) 0.17371(19) 0.0256(7) Uani 1 1 d . . . . .
C16 C 0.6546(4) 0.7737(2) 0.41983(19) 0.0262(8) Uani 1 1 d . . . . .
C25 C 0.5832(5) 0.9139(3) 0.3432(2) 0.0474(12) Uani 1 1 d . . . . .
H25A H 0.627317 0.950898 0.315182 0.071 Uiso 1 1 calc R U . . .
H25B H 0.541467 0.955751 0.369538 0.071 Uiso 1 1 calc R U . . .
H25C H 0.515816 0.874321 0.317133 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9522(5) 0.6826(4) 0.1972(2) 0.0479(12) Uani 1 1 d . . . . .
H15A H 0.860079 0.686918 0.174453 0.072 Uiso 1 1 calc R U . . .
H15B H 0.999781 0.639203 0.174572 0.072 Uiso 1 1 calc R U . . .
H15C H 0.993312 0.744403 0.198824 0.072 Uiso 1 1 calc R U . . .
C12 C 0.8879(6) 0.4734(3) 0.3835(3) 0.0557(14) Uani 1 1 d . . . . .
H12A H 0.888102 0.492945 0.427557 0.084 Uiso 1 1 calc R U . . .
H12B H 0.949860 0.421570 0.384029 0.084 Uiso 1 1 calc R U . . .
H12C H 0.799051 0.453130 0.362836 0.084 Uiso 1 1 calc R U . . .
C11 C 0.8002(5) 0.5082(3) 0.2325(3) 0.0504(13) Uani 1 1 d . . . . .
H11A H 0.757511 0.461894 0.255309 0.076 Uiso 1 1 calc R U . . .
H11B H 0.853593 0.476195 0.206103 0.076 Uiso 1 1 calc R U . . .
H11C H 0.732699 0.546081 0.205003 0.076 Uiso 1 1 calc R U . . .
C14 C 1.1452(5) 0.7559(4) 0.3232(3) 0.0563(14) Uani 1 1 d . . . . .
H14A H 1.107862 0.807187 0.294840 0.084 Uiso 1 1 calc R U . . .
H14B H 1.222916 0.730923 0.309316 0.084 Uiso 1 1 calc R U . . .
H14C H 1.170891 0.778915 0.367223 0.084 Uiso 1 1 calc R U . . .
C17 C 0.7747(4) 0.7416(3) 0.45885(19) 0.0279(8) Uani 1 1 d . . . . .
C18 C 0.8757(4) 0.8031(3) 0.44958(18) 0.0274(8) Uani 1 1 d . . . . .
C22 C 0.7869(5) 0.6638(3) 0.5068(2) 0.0434(11) Uani 1 1 d . . . . .
H22A H 0.737511 0.609358 0.486970 0.065 Uiso 1 1 calc R U . . .
H22B H 0.751091 0.684047 0.543712 0.065 Uiso 1 1 calc R U . . .
H22C H 0.879998 0.647058 0.521083 0.065 Uiso 1 1 calc R U . . .
C7 C 0.9291(4) 0.5540(2) 0.3468(2) 0.0309(9) Uani 1 1 d . . . . .
C23 C 1.0107(4) 0.8093(4) 0.4914(2) 0.0465(11) Uani 1 1 d . . . . .
H23A H 1.032779 0.749834 0.513672 0.070 Uiso 1 1 calc R U . . .
H23B H 1.012072 0.859187 0.522994 0.070 Uiso 1 1 calc R U . . .
H23C H 1.075345 0.823017 0.464975 0.070 Uiso 1 1 calc R U . . .
C13 C 1.1190(5) 0.6140(4) 0.4352(3) 0.0621(16) Uani 1 1 d . . . . .
H13A H 1.167582 0.672686 0.444407 0.093 Uiso 1 1 calc R U . . .
H13B H 1.181341 0.562646 0.435032 0.093 Uiso 1 1 calc R U . . .
H13C H 1.067501 0.602520 0.468248 0.093 Uiso 1 1 calc R U . . .
C24 C 0.8930(6) 0.9557(3) 0.3868(3) 0.0495(12) Uani 1 1 d . . . . .
H24A H 0.973935 0.935301 0.373763 0.074 Uiso 1 1 calc R U . . .
H24B H 0.915659 0.996977 0.424047 0.074 Uiso 1 1 calc R U . . .
H24C H 0.837175 0.989429 0.351342 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6996(10) 0.5590(4) 0.0381(4) 0.099(3) Uani 1 1 d . . . . .
H26C H 0.676257 0.578657 -0.007353 0.119 Uiso 0.5 1 calc R U P A 1
H26D H 0.793352 0.575877 0.053652 0.119 Uiso 0.5 1 calc R U P A 1
H26A H 0.663118 0.565677 -0.008388 0.119 Uiso 0.5 1 calc R U P A -1
H26B H 0.791499 0.582287 0.046329 0.119 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7018(10) 0.4451(6) 0.0571(3) 0.0632(17) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2390(3) . ?
Dy1 N1 2.371(3) . ?
Dy1 C10 2.654(4) . ?
Dy1 C6 2.659(4) . ?
Dy1 C8 2.654(4) . ?
Dy1 C20 2.656(4) . ?
Dy1 C19 2.626(4) . ?
Dy1 C9 2.638(4) . ?
Dy1 C16 2.677(4) . ?
Dy1 C17 2.658(4) . ?
Dy1 C18 2.640(4) . ?
Dy1 C7 2.631(3) . ?
I1 C2 2.087(4) . ?
I4 C5 2.072(3) . ?
I3 C4 2.072(4) . ?
I2 C3 2.053(4) . ?
Cl2 C26 1.722(6) . ?
Cl1A C26 1.646(12) . ?
N1 C5 1.371(5) . ?
N1 C2 1.376(4) . ?
C5 C4 1.382(5) . ?
C2 C3 1.376(5) . ?
C10 C6 1.414(5) . ?
C10 C9 1.414(6) . ?
C10 C15 1.500(6) . ?
C6 C11 1.505(6) . ?
C6 C7 1.416(6) . ?
C8 C9 1.418(6) . ?
C8 C7 1.418(6) . ?
C8 C13 1.490(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.508(6) . ?
C20 C19 1.412(6) . ?
C20 C16 1.415(5) . ?
C20 C25 1.504(6) . ?
C19 C18 1.421(6) . ?
C19 C24 1.511(6) . ?
C4 C3 1.416(5) . ?
C9 C14 1.510(6) . ?
C16 C17 1.425(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7 1.506(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.413(5) . ?
C17 C22 1.502(6) . ?
C18 C23 1.499(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl1B 1.682(9) . ?

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 I1 62.22(7) . . ?
N1 Dy1 C10 83.64(11) . . ?
N1 Dy1 C6 92.12(12) . . ?
N1 Dy1 C8 134.74(12) . . ?
N1 Dy1 C20 80.99(11) . . ?
N1 Dy1 C19 96.75(12) . . ?
N1 Dy1 C9 107.42(12) . . ?
N1 Dy1 C16 99.30(11) . . ?
N1 Dy1 C17 129.60(11) . . ?
N1 Dy1 C18 127.79(11) . . ?
N1 Dy1 C7 122.77(12) . . ?
C10 Dy1 I1 102.05(9) . . ?
C10 Dy1 C6 30.86(12) . . ?
C10 Dy1 C20 152.23(12) . . ?
C10 Dy1 C16 176.64(11) . . ?
C10 Dy1 C17 146.38(12) . . ?
C6 Dy1 I1 79.97(8) . . ?
C6 Dy1 C16 146.73(12) . . ?
C8 Dy1 I1 122.65(9) . . ?
C8 Dy1 C10 51.15(12) . . ?
C8 Dy1 C6 51.18(12) . . ?
C8 Dy1 C20 137.97(13) . . ?
C8 Dy1 C16 125.95(12) . . ?
C8 Dy1 C17 95.35(12) . . ?
C20 Dy1 I1 91.02(9) . . ?
C20 Dy1 C6 170.53(13) . . ?
C20 Dy1 C16 30.78(12) . . ?
C20 Dy1 C17 51.29(12) . . ?
C19 Dy1 I1 122.01(9) . . ?
C19 Dy1 C10 130.37(12) . . ?
C19 Dy1 C6 157.92(13) . . ?
C19 Dy1 C8 110.34(13) . . ?
C19 Dy1 C20 31.00(13) . . ?
C19 Dy1 C9 106.70(13) . . ?
C19 Dy1 C16 51.14(12) . . ?
C19 Dy1 C17 51.57(12) . . ?
C19 Dy1 C18 31.31(12) . . ?
C19 Dy1 C7 137.95(14) . . ?
C9 Dy1 I1 130.67(9) . . ?
C9 Dy1 C10 31.00(13) . . ?
C9 Dy1 C6 51.25(12) . . ?
C9 Dy1 C8 31.08(13) . . ?
C9 Dy1 C20 137.10(13) . . ?
C9 Dy1 C16 147.63(13) . . ?
C9 Dy1 C17 118.14(13) . . ?
C9 Dy1 C18 97.36(12) . . ?
C16 Dy1 I1 78.05(8) . . ?
C17 Dy1 I1 99.17(9) . . ?
C17 Dy1 C6 132.77(12) . . ?
C17 Dy1 C16 30.97(12) . . ?
C18 Dy1 I1 128.06(8) . . ?
C18 Dy1 C10 128.22(12) . . ?
C18 Dy1 C6 137.52(12) . . ?
C18 Dy1 C8 86.84(12) . . ?
C18 Dy1 C20 51.23(12) . . ?
C18 Dy1 C16 50.97(12) . . ?
C18 Dy1 C17 30.94(12) . . ?
C7 Dy1 I1 91.53(9) . . ?
C7 Dy1 C10 51.28(12) . . ?
C7 Dy1 C6 31.04(13) . . ?
C7 Dy1 C8 31.13(13) . . ?
C7 Dy1 C20 153.90(13) . . ?
C7 Dy1 C9 51.52(12) . . ?
C7 Dy1 C16 125.40(12) . . ?
C7 Dy1 C17 102.70(13) . . ?
C7 Dy1 C18 108.75(13) . . ?
C2 I1 Dy1 68.36(10) . . ?
C5 N1 Dy1 144.1(2) . . ?
C5 N1 C2 104.0(3) . . ?
C2 N1 Dy1 111.1(2) . . ?
N1 C5 I4 121.5(2) . . ?
N1 C5 C4 111.5(3) . . ?
C4 C5 I4 127.1(3) . . ?
N1 C2 I1 118.1(3) . . ?
N1 C2 C3 113.0(3) . . ?
C3 C2 I1 128.8(3) . . ?
C6 C10 Dy1 74.8(2) . . ?
C6 C10 C9 108.2(4) . . ?
C6 C10 C15 124.9(4) . . ?
C9 C10 Dy1 73.9(2) . . ?
C9 C10 C15 126.5(4) . . ?
C15 C10 Dy1 123.0(3) . . ?
C10 C6 Dy1 74.4(2) . . ?
C10 C6 C11 124.7(4) . . ?
C10 C6 C7 107.9(3) . . ?
C11 C6 Dy1 125.0(3) . . ?
C7 C6 Dy1 73.4(2) . . ?
C7 C6 C11 126.9(4) . . ?
C9 C8 Dy1 73.8(2) . . ?
C9 C8 C7 107.7(4) . . ?
C9 C8 C13 126.2(4) . . ?
C7 C8 Dy1 73.6(2) . . ?
C7 C8 C13 124.9(4) . . ?
C13 C8 Dy1 128.3(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.3(2) . . ?
C19 C20 C16 108.2(3) . . ?
C19 C20 C25 125.8(4) . . ?
C16 C20 Dy1 75.4(2) . . ?
C16 C20 C25 125.8(4) . . ?
C25 C20 Dy1 121.5(3) . . ?
C20 C19 Dy1 75.7(2) . . ?
C20 C19 C18 107.8(3) . . ?
C20 C19 C24 127.4(4) . . ?
C18 C19 Dy1 74.9(2) . . ?
C18 C19 C24 124.2(4) . . ?
C24 C19 Dy1 122.3(3) . . ?
C5 C4 I3 126.8(3) . . ?
C5 C4 C3 106.8(3) . . ?
C3 C4 I3 126.4(3) . . ?
C10 C9 Dy1 75.1(2) . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 C14 125.4(4) . . ?
C8 C9 Dy1 75.1(2) . . ?
C8 C9 C14 126.1(4) . . ?
C14 C9 Dy1 121.7(3) . . ?
C2 C3 I2 126.6(3) . . ?
C2 C3 C4 104.7(3) . . ?
C4 C3 I2 128.6(3) . . ?
C21 C16 Dy1 127.0(3) . . ?
C20 C16 Dy1 73.8(2) . . ?
C20 C16 C21 126.4(4) . . ?
C20 C16 C17 108.1(3) . . ?
C17 C16 Dy1 73.8(2) . . ?
C17 C16 C21 124.5(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.2(2) . . ?
C16 C17 C22 125.5(4) . . ?
C18 C17 Dy1 73.8(2) . . ?
C18 C17 C16 107.5(3) . . ?
C18 C17 C22 126.7(4) . . ?
C22 C17 Dy1 122.4(3) . . ?
C19 C18 Dy1 73.8(2) . . ?
C19 C18 C23 124.6(4) . . ?
C17 C18 Dy1 75.2(2) . . ?
C17 C18 C19 108.4(4) . . ?
C17 C18 C23 125.5(4) . . ?
C23 C18 Dy1 128.0(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.6(2) . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 C12 125.8(4) . . ?
C8 C7 Dy1 75.3(2) . . ?
C8 C7 C12 125.6(4) . . ?
C12 C7 Dy1 121.1(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.7 . . ?
Cl2 C26 H26D 106.7 . . ?
Cl2 C26 H26A 108.6 . . ?
Cl2 C26 H26B 108.6 . . ?
Cl1A C26 Cl2 122.6(5) . . ?
Cl1A C26 H26C 106.7 . . ?
Cl1A C26 H26D 106.7 . . ?
Cl1A C26 H26A 95.3 . . ?
Cl1A C26 H26B 112.4 . . ?
Cl1A C26 Cl1B 13.4(5) . . ?
H26C C26 H26D 106.6 . . ?
H26C C26 H26A 13.3 . . ?
H26C C26 H26B 96.4 . . ?
H26D C26 H26A 117.4 . . ?
H26D C26 H26B 10.4 . . ?
H26A C26 H26B 107.6 . . ?
Cl1B C26 Cl2 114.5(4) . . ?
Cl1B C26 H26C 120.1 . . ?
Cl1B C26 H26D 101.1 . . ?
Cl1B C26 H26A 108.6 . . ?
Cl1B C26 H26B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 12.2(5) . . . . ?
Dy1 N1 C5 C4 -168.2(3) . . . . ?
Dy1 N1 C2 I1 -5.0(3) . . . . ?
Dy1 N1 C2 C3 171.9(2) . . . . ?
Dy1 C10 C6 C11 122.1(4) . . . . ?
Dy1 C10 C6 C7 -66.3(3) . . . . ?
Dy1 C10 C9 C8 68.5(3) . . . . ?
Dy1 C10 C9 C14 -118.5(4) . . . . ?
Dy1 C6 C7 C8 -68.9(3) . . . . ?
Dy1 C6 C7 C12 118.2(4) . . . . ?
Dy1 C8 C9 C10 -68.5(3) . . . . ?
Dy1 C8 C9 C14 118.6(4) . . . . ?
Dy1 C8 C7 C6 69.1(3) . . . . ?
Dy1 C8 C7 C12 -118.0(4) . . . . ?
Dy1 C20 C19 C18 -68.6(3) . . . . ?
Dy1 C20 C19 C24 119.9(4) . . . . ?
Dy1 C20 C16 C21 -124.4(4) . . . . ?
Dy1 C20 C16 C17 66.3(3) . . . . ?
Dy1 C19 C18 C17 -67.9(3) . . . . ?
Dy1 C19 C18 C23 125.3(4) . . . . ?
Dy1 C16 C17 C18 67.4(2) . . . . ?
Dy1 C16 C17 C22 -119.5(4) . . . . ?
Dy1 C17 C18 C19 66.9(3) . . . . ?
Dy1 C17 C18 C23 -126.5(4) . . . . ?
I1 C2 C3 I2 -5.7(5) . . . . ?
I1 C2 C3 C4 177.6(3) . . . . ?
I4 C5 C4 I3 -1.0(5) . . . . ?
I4 C5 C4 C3 -179.2(3) . . . . ?
I3 C4 C3 I2 3.8(5) . . . . ?
I3 C4 C3 C2 -179.6(3) . . . . ?
N1 C5 C4 I3 179.5(2) . . . . ?
N1 C5 C4 C3 1.3(4) . . . . ?
N1 C2 C3 I2 177.8(2) . . . . ?
N1 C2 C3 C4 1.1(4) . . . . ?
C5 N1 C2 I1 -177.3(2) . . . . ?
C5 N1 C2 C3 -0.4(4) . . . . ?
C5 C4 C3 I2 -178.0(3) . . . . ?
C5 C4 C3 C2 -1.4(4) . . . . ?
C2 N1 C5 I4 179.8(2) . . . . ?
C2 N1 C5 C4 -0.6(4) . . . . ?
C10 C6 C7 Dy1 67.0(2) . . . . ?
C10 C6 C7 C8 -2.0(4) . . . . ?
C10 C6 C7 C12 -174.9(4) . . . . ?
C6 C10 C9 Dy1 -67.5(3) . . . . ?
C6 C10 C9 C8 1.0(4) . . . . ?
C6 C10 C9 C14 174.0(4) . . . . ?
C21 C16 C17 Dy1 124.1(4) . . . . ?
C21 C16 C17 C18 -168.5(4) . . . . ?
C21 C16 C17 C22 4.6(6) . . . . ?
C20 C19 C18 Dy1 69.1(3) . . . . ?
C20 C19 C18 C17 1.2(4) . . . . ?
C20 C19 C18 C23 -165.5(4) . . . . ?
C20 C16 C17 Dy1 -66.3(3) . . . . ?
C20 C16 C17 C18 1.0(4) . . . . ?
C20 C16 C17 C22 174.1(4) . . . . ?
C19 C20 C16 Dy1 -66.6(3) . . . . ?
C19 C20 C16 C21 169.0(4) . . . . ?
C19 C20 C16 C17 -0.3(4) . . . . ?
C9 C10 C6 Dy1 66.9(3) . . . . ?
C9 C10 C6 C11 -171.1(4) . . . . ?
C9 C10 C6 C7 0.6(4) . . . . ?
C9 C8 C7 Dy1 -66.5(3) . . . . ?
C9 C8 C7 C6 2.6(4) . . . . ?
C9 C8 C7 C12 175.5(4) . . . . ?
C16 C20 C19 Dy1 68.0(3) . . . . ?
C16 C20 C19 C18 -0.6(4) . . . . ?
C16 C20 C19 C24 -172.1(4) . . . . ?
C16 C17 C18 Dy1 -68.3(3) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C16 C17 C18 C23 165.2(4) . . . . ?
C25 C20 C19 Dy1 -117.1(4) . . . . ?
C25 C20 C19 C18 174.3(4) . . . . ?
C25 C20 C19 C24 2.8(7) . . . . ?
C25 C20 C16 Dy1 118.5(4) . . . . ?
C25 C20 C16 C21 -5.8(6) . . . . ?
C25 C20 C16 C17 -175.1(4) . . . . ?
C15 C10 C6 Dy1 -119.9(4) . . . . ?
C15 C10 C6 C11 2.1(6) . . . . ?
C15 C10 C6 C7 173.8(4) . . . . ?
C15 C10 C9 Dy1 119.5(4) . . . . ?
C15 C10 C9 C8 -172.0(4) . . . . ?
C15 C10 C9 C14 0.9(6) . . . . ?
C11 C6 C7 Dy1 -121.6(4) . . . . ?
C11 C6 C7 C8 169.5(4) . . . . ?
C11 C6 C7 C12 -3.5(6) . . . . ?
C22 C17 C18 Dy1 118.7(4) . . . . ?
C22 C17 C18 C19 -174.4(4) . . . . ?
C22 C17 C18 C23 -7.8(6) . . . . ?
C7 C8 C9 Dy1 66.3(3) . . . . ?
C7 C8 C9 C10 -2.2(4) . . . . ?
C7 C8 C9 C14 -175.1(4) . . . . ?
C13 C8 C9 Dy1 -126.0(4) . . . . ?
C13 C8 C9 C10 165.5(4) . . . . ?
C13 C8 C9 C14 -7.4(6) . . . . ?
C13 C8 C7 Dy1 125.6(4) . . . . ?
C13 C8 C7 C6 -165.3(4) . . . . ?
C13 C8 C7 C12 7.6(6) . . . . ?
C24 C19 C18 Dy1 -119.0(4) . . . . ?
C24 C19 C18 C17 173.1(4) . . . . ?
C24 C19 C18 C23 6.3(6) . . . . ?

_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 2.927
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP180K
_database_code_depnum_ccdc_archive 'CCDC 2350200'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3538(2)
_cell_length_b                   14.3266(3)
_cell_length_c                   21.3096(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.766(2)
_cell_angle_gamma                90
_cell_volume                     3094.51(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19818
_cell_measurement_temperature    180.0(1)
_cell_measurement_theta_max      31.4470
_cell_measurement_theta_min      2.8380
_shelx_estimated_absorpt_T_max   0.528
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    6.593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 1 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-6 7 -22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0041 -1.0145 0.0739 -0.0783 -0.0142 0.0325
-1.0077 0.9971 0.0050 0.0038 0.0040 0.0859
1.0041 1.0145 -0.0739 0.0783 0.0142 -0.0325
1.0077 -0.9971 -0.0050 -0.0038 -0.0040 -0.0859
-0.0068 -0.0169 -0.9986 -0.0100 0.0322 0.0044
0.0068 0.0169 0.9986 0.0100 -0.0322 -0.0044
-0.9940 1.0309 2.0023 0.0239 -0.0605 0.0770
0.9940 -1.0309 -2.0023 -0.0239 0.0605 -0.0770
1.0145 -0.9802 0.9936 0.0063 -0.0363 -0.0903
0.0119 1.0397 1.9628 0.0612 -0.0554 0.0178
2.0204 -0.9715 0.9541 0.0435 -0.0312 -0.1495
-0.0154 0.9719 -2.0317 0.0210 0.0736 0.0356
-1.0196 -0.0426 -1.9578 -0.0574 0.0594 0.0681
-0.9922 0.0251 2.0367 -0.0172 -0.0696 0.0503
-5.9544 6.8785 -22.4217 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38434
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.780
_diffrn_reflns_theta_min         2.461
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0370595000
_diffrn_orient_matrix_UB_12      0.0412000000
_diffrn_orient_matrix_UB_13      0.0091105000
_diffrn_orient_matrix_UB_21      0.0036960000
_diffrn_orient_matrix_UB_22      0.0079347000
_diffrn_orient_matrix_UB_23      -0.0324520000
_diffrn_orient_matrix_UB_31      -0.0592259000
_diffrn_orient_matrix_UB_32      0.0262772000
_diffrn_orient_matrix_UB_33      -0.0044902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7104
_reflns_number_total             8816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8816
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80459(2) 0.71457(2) 0.33937(2) 0.01955(5) Uani 1 1 d . . . . .
I1 I 0.52495(2) 0.61488(2) 0.28160(2) 0.02797(7) Uani 1 1 d . . . . .
I4 I 0.82079(3) 0.93969(2) 0.20064(2) 0.03239(7) Uani 1 1 d . . . . .
I3 I 0.48358(3) 0.93646(2) 0.08159(2) 0.03281(7) Uani 1 1 d . . . . .
I2 I 0.29224(3) 0.72065(2) 0.13056(2) 0.04380(9) Uani 1 1 d . . . . .
Cl2 Cl 0.60952(14) 0.62803(9) 0.07949(7) 0.0552(3) Uani 1 1 d . . . . .
Cl1A Cl 0.6908(12) 0.4449(7) 0.0378(5) 0.114(3) Uani 0.5 1 d . U P A 1
N1 N 0.6778(3) 0.7735(2) 0.24199(15) 0.0220(6) Uani 1 1 d . . . . .
C5 C 0.6682(3) 0.8450(2) 0.19827(18) 0.0226(7) Uani 1 1 d . . . . .
C2 C 0.5604(3) 0.7278(2) 0.22532(18) 0.0232(7) Uani 1 1 d . . . . .
C10 C 0.9577(4) 0.6481(2) 0.26377(19) 0.0252(8) Uani 1 1 d . . . . .
C6 C 0.8877(4) 0.5700(2) 0.2802(2) 0.0271(8) Uani 1 1 d . . . . .
C8 C 1.0283(4) 0.6196(3) 0.3710(2) 0.0314(9) Uani 1 1 d . . . . .
C21 C 0.5189(4) 0.7389(3) 0.4241(2) 0.0400(10) Uani 1 1 d . . . . .
H21A H 0.454651 0.759252 0.386174 0.060 Uiso 1 1 calc R U . . .
H21B H 0.494468 0.764400 0.462708 0.060 Uiso 1 1 calc R U . . .
H21C H 0.519768 0.670616 0.426234 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6839(4) 0.8535(3) 0.38575(19) 0.0296(8) Uani 1 1 d . . . . .
C19 C 0.8204(4) 0.8713(3) 0.4044(2) 0.0294(8) Uani 1 1 d . . . . .
C4 C 0.5484(4) 0.8439(3) 0.15590(18) 0.0251(7) Uani 1 1 d . . . . .
C9 C 1.0437(3) 0.6796(3) 0.3199(2) 0.0293(8) Uani 1 1 d . . . . .
C3 C 0.4769(3) 0.7678(2) 0.17365(18) 0.0239(7) Uani 1 1 d . . . . .
C16 C 0.6549(4) 0.7739(2) 0.41954(18) 0.0245(7) Uani 1 1 d . . . . .
C25 C 0.5832(5) 0.9140(3) 0.3431(2) 0.0456(12) Uani 1 1 d . . . . .
H25A H 0.626701 0.950604 0.314536 0.068 Uiso 1 1 calc R U . . .
H25B H 0.542660 0.956367 0.369667 0.068 Uiso 1 1 calc R U . . .
H25C H 0.515017 0.874484 0.317568 0.068 Uiso 1 1 calc R U . . .
C15 C 0.9526(5) 0.6825(3) 0.1973(2) 0.0447(11) Uani 1 1 d . . . . .
H15A H 0.860455 0.686558 0.174514 0.067 Uiso 1 1 calc R U . . .
H15B H 1.000536 0.639194 0.174750 0.067 Uiso 1 1 calc R U . . .
H15C H 0.993389 0.744422 0.199011 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8883(5) 0.4733(3) 0.3836(3) 0.0523(14) Uani 1 1 d . . . . .
H12A H 0.896445 0.491441 0.428535 0.078 Uiso 1 1 calc R U . . .
H12B H 0.944888 0.419235 0.380872 0.078 Uiso 1 1 calc R U . . .
H12C H 0.796388 0.457147 0.365299 0.078 Uiso 1 1 calc R U . . .
C11 C 0.8012(4) 0.5085(3) 0.2323(3) 0.0448(12) Uani 1 1 d . . . . .
H11A H 0.757327 0.462509 0.254891 0.067 Uiso 1 1 calc R U . . .
H11B H 0.855057 0.476068 0.206300 0.067 Uiso 1 1 calc R U . . .
H11C H 0.734554 0.546663 0.204452 0.067 Uiso 1 1 calc R U . . .
C14 C 1.1458(5) 0.7553(3) 0.3230(3) 0.0520(14) Uani 1 1 d . . . . .
H14A H 1.116120 0.800559 0.288588 0.078 Uiso 1 1 calc R U . . .
H14B H 1.229600 0.727700 0.317910 0.078 Uiso 1 1 calc R U . . .
H14C H 1.157985 0.787006 0.364571 0.078 Uiso 1 1 calc R U . . .
C17 C 0.7745(4) 0.7419(3) 0.45873(18) 0.0263(8) Uani 1 1 d . . . . .
C18 C 0.8769(4) 0.8025(3) 0.45018(18) 0.0268(8) Uani 1 1 d . . . . .
C22 C 0.7856(5) 0.6637(3) 0.5067(2) 0.0407(10) Uani 1 1 d . . . . .
H22A H 0.731550 0.610886 0.487469 0.061 Uiso 1 1 calc R U . . .
H22B H 0.754628 0.685313 0.544670 0.061 Uiso 1 1 calc R U . . .
H22C H 0.877962 0.644022 0.519106 0.061 Uiso 1 1 calc R U . . .
C7 C 0.9302(4) 0.5533(2) 0.3467(2) 0.0286(8) Uani 1 1 d . . . . .
C23 C 1.0113(4) 0.8080(3) 0.4921(2) 0.0428(11) Uani 1 1 d . . . . .
H23A H 1.034970 0.747156 0.512182 0.064 Uiso 1 1 calc R U . . .
H23B H 1.011487 0.855150 0.525465 0.064 Uiso 1 1 calc R U . . .
H23C H 1.075657 0.825350 0.466197 0.064 Uiso 1 1 calc R U . . .
C13 C 1.1199(5) 0.6130(4) 0.4352(3) 0.0570(15) Uani 1 1 d . . . . .
H13A H 1.167703 0.672065 0.444762 0.086 Uiso 1 1 calc R U . . .
H13B H 1.183085 0.562269 0.434564 0.086 Uiso 1 1 calc R U . . .
H13C H 1.068802 0.600444 0.468254 0.086 Uiso 1 1 calc R U . . .
C24 C 0.8946(5) 0.9559(3) 0.3872(3) 0.0477(12) Uani 1 1 d . . . . .
H24A H 0.972325 0.935283 0.371362 0.072 Uiso 1 1 calc R U . . .
H24B H 0.922632 0.994823 0.425420 0.072 Uiso 1 1 calc R U . . .
H24C H 0.836756 0.992224 0.353917 0.072 Uiso 1 1 calc R U . . .
C26 C 0.6988(10) 0.5595(4) 0.0379(4) 0.102(3) Uani 1 1 d . . . . .
H26C H 0.675077 0.579573 -0.007483 0.122 Uiso 0.5 1 calc R U P A 1
H26D H 0.792675 0.576183 0.053305 0.122 Uiso 0.5 1 calc R U P A 1
H26A H 0.661630 0.566392 -0.008528 0.122 Uiso 0.5 1 calc R U P A -1
H26B H 0.790702 0.582791 0.045846 0.122 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7012(10) 0.4441(6) 0.0570(3) 0.0575(15) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2379(3) . ?
Dy1 N1 2.373(3) . ?
Dy1 C10 2.657(3) . ?
Dy1 C6 2.658(3) . ?
Dy1 C8 2.652(4) . ?
Dy1 C20 2.647(3) . ?
Dy1 C19 2.626(4) . ?
Dy1 C9 2.640(4) . ?
Dy1 C16 2.669(3) . ?
Dy1 C17 2.654(4) . ?
Dy1 C18 2.646(4) . ?
Dy1 C7 2.641(3) . ?
I1 C2 2.090(3) . ?
I4 C5 2.075(3) . ?
I3 C4 2.069(4) . ?
I2 C3 2.059(4) . ?
Cl2 C26 1.714(6) . ?
Cl1A C26 1.644(12) . ?
N1 C5 1.374(5) . ?
N1 C2 1.363(4) . ?
C5 C4 1.377(5) . ?
C2 C3 1.378(5) . ?
C10 C6 1.415(5) . ?
C10 C9 1.412(6) . ?
C10 C15 1.490(6) . ?
C6 C11 1.498(6) . ?
C6 C7 1.417(6) . ?
C8 C9 1.421(6) . ?
C8 C7 1.411(6) . ?
C8 C13 1.501(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.515(5) . ?
C20 C19 1.412(6) . ?
C20 C16 1.414(5) . ?
C20 C25 1.508(5) . ?
C19 C18 1.426(6) . ?
C19 C24 1.519(6) . ?
C4 C3 1.413(5) . ?
C9 C14 1.507(5) . ?
C16 C17 1.421(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7 1.501(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.411(5) . ?
C17 C22 1.504(5) . ?
C18 C23 1.495(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl1B 1.701(10) . ?

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 I1 62.11(7) . . ?
N1 Dy1 C10 83.66(11) . . ?
N1 Dy1 C6 92.13(11) . . ?
N1 Dy1 C8 134.71(12) . . ?
N1 Dy1 C20 80.77(11) . . ?
N1 Dy1 C19 96.94(12) . . ?
N1 Dy1 C9 107.42(12) . . ?
N1 Dy1 C16 99.01(11) . . ?
N1 Dy1 C17 129.30(11) . . ?
N1 Dy1 C18 128.04(11) . . ?
N1 Dy1 C7 122.76(12) . . ?
C10 Dy1 I1 102.07(8) . . ?
C10 Dy1 C6 30.89(11) . . ?
C10 Dy1 C16 176.97(11) . . ?
C6 Dy1 I1 80.01(8) . . ?
C6 Dy1 C16 146.95(12) . . ?
C8 Dy1 I1 122.50(9) . . ?
C8 Dy1 C10 51.08(12) . . ?
C8 Dy1 C6 50.98(12) . . ?
C8 Dy1 C16 126.28(12) . . ?
C8 Dy1 C17 95.70(12) . . ?
C20 Dy1 I1 91.14(9) . . ?
C20 Dy1 C10 151.86(12) . . ?
C20 Dy1 C6 170.58(12) . . ?
C20 Dy1 C8 138.19(13) . . ?
C20 Dy1 C16 30.85(12) . . ?
C20 Dy1 C17 51.28(12) . . ?
C19 Dy1 I1 122.18(9) . . ?
C19 Dy1 C10 130.22(12) . . ?
C19 Dy1 C6 157.73(12) . . ?
C19 Dy1 C8 110.32(13) . . ?
C19 Dy1 C20 31.05(13) . . ?
C19 Dy1 C9 106.59(12) . . ?
C19 Dy1 C16 51.11(12) . . ?
C19 Dy1 C17 51.33(12) . . ?
C19 Dy1 C18 31.38(12) . . ?
C19 Dy1 C7 137.75(13) . . ?
C9 Dy1 I1 130.61(8) . . ?
C9 Dy1 C10 30.91(12) . . ?
C9 Dy1 C6 51.16(12) . . ?
C9 Dy1 C8 31.14(13) . . ?
C9 Dy1 C20 136.95(12) . . ?
C9 Dy1 C16 147.84(13) . . ?
C9 Dy1 C17 118.40(13) . . ?
C9 Dy1 C18 97.29(12) . . ?
C9 Dy1 C7 51.47(12) . . ?
C16 Dy1 I1 78.04(8) . . ?
C17 Dy1 I1 99.14(8) . . ?
C17 Dy1 C10 146.64(12) . . ?
C17 Dy1 C6 133.03(12) . . ?
C17 Dy1 C16 30.96(12) . . ?
C18 Dy1 I1 128.14(8) . . ?
C18 Dy1 C10 128.07(12) . . ?
C18 Dy1 C6 137.27(12) . . ?
C18 Dy1 C8 86.79(12) . . ?
C18 Dy1 C20 51.53(12) . . ?
C18 Dy1 C16 51.15(12) . . ?
C18 Dy1 C17 30.87(12) . . ?
C7 Dy1 I1 91.59(9) . . ?
C7 Dy1 C10 51.29(12) . . ?
C7 Dy1 C6 31.01(13) . . ?
C7 Dy1 C8 30.92(13) . . ?
C7 Dy1 C20 154.21(12) . . ?
C7 Dy1 C16 125.72(12) . . ?
C7 Dy1 C17 103.00(12) . . ?
C7 Dy1 C18 108.52(13) . . ?
C2 I1 Dy1 68.22(10) . . ?
C5 N1 Dy1 143.9(2) . . ?
C2 N1 Dy1 111.2(2) . . ?
C2 N1 C5 104.1(3) . . ?
N1 C5 I4 121.4(2) . . ?
N1 C5 C4 111.5(3) . . ?
C4 C5 I4 127.0(3) . . ?
N1 C2 I1 118.3(3) . . ?
N1 C2 C3 112.9(3) . . ?
C3 C2 I1 128.7(3) . . ?
C6 C10 Dy1 74.6(2) . . ?
C6 C10 C15 125.1(4) . . ?
C9 C10 Dy1 73.9(2) . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 C15 126.4(4) . . ?
C15 C10 Dy1 123.2(3) . . ?
C10 C6 Dy1 74.5(2) . . ?
C10 C6 C11 124.2(4) . . ?
C10 C6 C7 108.1(3) . . ?
C11 C6 Dy1 125.1(3) . . ?
C7 C6 Dy1 73.8(2) . . ?
C7 C6 C11 127.0(4) . . ?
C9 C8 Dy1 74.0(2) . . ?
C9 C8 C13 126.0(4) . . ?
C7 C8 Dy1 74.1(2) . . ?
C7 C8 C9 108.1(4) . . ?
C7 C8 C13 124.5(4) . . ?
C13 C8 Dy1 128.4(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.6(2) . . ?
C19 C20 C16 107.9(3) . . ?
C19 C20 C25 126.5(4) . . ?
C16 C20 Dy1 75.42(19) . . ?
C16 C20 C25 125.3(4) . . ?
C25 C20 Dy1 121.9(3) . . ?
C20 C19 Dy1 75.3(2) . . ?
C20 C19 C18 108.4(3) . . ?
C20 C19 C24 127.1(4) . . ?
C18 C19 Dy1 75.1(2) . . ?
C18 C19 C24 124.0(4) . . ?
C24 C19 Dy1 122.4(3) . . ?
C5 C4 I3 127.1(3) . . ?
C5 C4 C3 106.5(3) . . ?
C3 C4 I3 126.4(3) . . ?
C10 C9 Dy1 75.2(2) . . ?
C10 C9 C8 107.8(3) . . ?
C10 C9 C14 125.7(4) . . ?
C8 C9 Dy1 74.9(2) . . ?
C8 C9 C14 126.1(4) . . ?
C14 C9 Dy1 121.9(3) . . ?
C2 C3 I2 126.5(3) . . ?
C2 C3 C4 104.9(3) . . ?
C4 C3 I2 128.6(3) . . ?
C21 C16 Dy1 127.2(3) . . ?
C20 C16 Dy1 73.7(2) . . ?
C20 C16 C21 126.5(4) . . ?
C20 C16 C17 108.0(3) . . ?
C17 C16 Dy1 73.9(2) . . ?
C17 C16 C21 124.5(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.1(2) . . ?
C16 C17 C22 125.2(4) . . ?
C18 C17 Dy1 74.3(2) . . ?
C18 C17 C16 108.3(3) . . ?
C18 C17 C22 126.2(4) . . ?
C22 C17 Dy1 122.2(3) . . ?
C19 C18 Dy1 73.5(2) . . ?
C19 C18 C23 125.1(4) . . ?
C17 C18 Dy1 74.9(2) . . ?
C17 C18 C19 107.5(3) . . ?
C17 C18 C23 126.0(4) . . ?
C23 C18 Dy1 128.2(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.18(19) . . ?
C6 C7 C12 126.1(4) . . ?
C8 C7 Dy1 75.0(2) . . ?
C8 C7 C6 107.9(3) . . ?
C8 C7 C12 125.8(4) . . ?
C12 C7 Dy1 120.5(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.7 . . ?
Cl2 C26 H26D 106.7 . . ?
Cl2 C26 H26A 108.6 . . ?
Cl2 C26 H26B 108.6 . . ?
Cl1A C26 Cl2 122.7(5) . . ?
Cl1A C26 H26C 106.7 . . ?
Cl1A C26 H26D 106.7 . . ?
Cl1A C26 H26A 95.1 . . ?
Cl1A C26 H26B 112.5 . . ?
Cl1A C26 Cl1B 13.6(5) . . ?
H26C C26 H26D 106.6 . . ?
H26C C26 H26A 13.5 . . ?
H26C C26 H26B 96.2 . . ?
H26D C26 H26A 117.6 . . ?
H26D C26 H26B 10.6 . . ?
H26A C26 H26B 107.6 . . ?
Cl1B C26 Cl2 114.6(4) . . ?
Cl1B C26 H26C 120.3 . . ?
Cl1B C26 H26D 100.9 . . ?
Cl1B C26 H26A 108.6 . . ?
Cl1B C26 H26B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 11.1(5) . . . . ?
Dy1 N1 C5 C4 -168.4(3) . . . . ?
Dy1 N1 C2 I1 -4.6(3) . . . . ?
Dy1 N1 C2 C3 172.2(2) . . . . ?
Dy1 C10 C6 C11 122.2(4) . . . . ?
Dy1 C10 C6 C7 -66.7(2) . . . . ?
Dy1 C10 C9 C8 68.4(2) . . . . ?
Dy1 C10 C9 C14 -118.9(4) . . . . ?
Dy1 C6 C7 C8 -68.5(2) . . . . ?
Dy1 C6 C7 C12 117.2(4) . . . . ?
Dy1 C8 C9 C10 -68.6(2) . . . . ?
Dy1 C8 C9 C14 118.7(4) . . . . ?
Dy1 C8 C7 C6 68.6(2) . . . . ?
Dy1 C8 C7 C12 -117.0(4) . . . . ?
Dy1 C20 C19 C18 -68.5(3) . . . . ?
Dy1 C20 C19 C24 119.8(4) . . . . ?
Dy1 C20 C16 C21 -124.5(4) . . . . ?
Dy1 C20 C16 C17 66.5(2) . . . . ?
Dy1 C19 C18 C17 -67.7(3) . . . . ?
Dy1 C19 C18 C23 125.4(4) . . . . ?
Dy1 C16 C17 C18 67.5(3) . . . . ?
Dy1 C16 C17 C22 -119.2(4) . . . . ?
Dy1 C17 C18 C19 66.8(3) . . . . ?
Dy1 C17 C18 C23 -126.5(4) . . . . ?
I1 C2 C3 I2 -5.3(5) . . . . ?
I1 C2 C3 C4 177.2(3) . . . . ?
I4 C5 C4 I3 -0.1(5) . . . . ?
I4 C5 C4 C3 -179.2(3) . . . . ?
I3 C4 C3 I2 2.8(5) . . . . ?
I3 C4 C3 C2 -179.8(3) . . . . ?
N1 C5 C4 I3 179.4(2) . . . . ?
N1 C5 C4 C3 0.3(4) . . . . ?
N1 C2 C3 I2 178.3(2) . . . . ?
N1 C2 C3 C4 0.8(4) . . . . ?
C5 N1 C2 I1 -177.4(2) . . . . ?
C5 N1 C2 C3 -0.7(4) . . . . ?
C5 C4 C3 I2 -178.0(3) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
C2 N1 C5 I4 179.7(2) . . . . ?
C2 N1 C5 C4 0.2(4) . . . . ?
C10 C6 C7 Dy1 67.2(2) . . . . ?
C10 C6 C7 C8 -1.3(4) . . . . ?
C10 C6 C7 C12 -175.6(4) . . . . ?
C6 C10 C9 Dy1 -67.4(2) . . . . ?
C6 C10 C9 C8 1.0(4) . . . . ?
C6 C10 C9 C14 173.8(4) . . . . ?
C21 C16 C17 Dy1 124.4(4) . . . . ?
C21 C16 C17 C18 -168.2(4) . . . . ?
C21 C16 C17 C22 5.2(6) . . . . ?
C20 C19 C18 Dy1 68.6(3) . . . . ?
C20 C19 C18 C17 0.9(4) . . . . ?
C20 C19 C18 C23 -166.0(4) . . . . ?
C20 C16 C17 Dy1 -66.4(3) . . . . ?
C20 C16 C17 C18 1.1(4) . . . . ?
C20 C16 C17 C22 174.4(4) . . . . ?
C19 C20 C16 Dy1 -67.1(3) . . . . ?
C19 C20 C16 C21 168.4(4) . . . . ?
C19 C20 C16 C17 -0.5(4) . . . . ?
C9 C10 C6 Dy1 66.9(2) . . . . ?
C9 C10 C6 C11 -170.9(3) . . . . ?
C9 C10 C6 C7 0.2(4) . . . . ?
C9 C8 C7 Dy1 -66.7(3) . . . . ?
C9 C8 C7 C6 1.9(4) . . . . ?
C9 C8 C7 C12 176.3(4) . . . . ?
C16 C20 C19 Dy1 68.3(3) . . . . ?
C16 C20 C19 C18 -0.2(4) . . . . ?
C16 C20 C19 C24 -172.0(4) . . . . ?
C16 C17 C18 Dy1 -68.0(3) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C16 C17 C18 C23 165.5(4) . . . . ?
C25 C20 C19 Dy1 -117.9(4) . . . . ?
C25 C20 C19 C18 173.6(4) . . . . ?
C25 C20 C19 C24 1.9(7) . . . . ?
C25 C20 C16 Dy1 119.0(4) . . . . ?
C25 C20 C16 C21 -5.5(6) . . . . ?
C25 C20 C16 C17 -174.5(4) . . . . ?
C15 C10 C6 Dy1 -120.0(4) . . . . ?
C15 C10 C6 C11 2.1(6) . . . . ?
C15 C10 C6 C7 173.2(3) . . . . ?
C15 C10 C9 Dy1 119.7(4) . . . . ?
C15 C10 C9 C8 -171.9(4) . . . . ?
C15 C10 C9 C14 0.8(6) . . . . ?
C11 C6 C7 Dy1 -122.1(4) . . . . ?
C11 C6 C7 C8 169.5(4) . . . . ?
C11 C6 C7 C12 -4.9(6) . . . . ?
C22 C17 C18 Dy1 118.7(4) . . . . ?
C22 C17 C18 C19 -174.5(4) . . . . ?
C22 C17 C18 C23 -7.8(6) . . . . ?
C7 C8 C9 Dy1 66.8(3) . . . . ?
C7 C8 C9 C10 -1.8(4) . . . . ?
C7 C8 C9 C14 -174.5(4) . . . . ?
C13 C8 C9 Dy1 -126.1(4) . . . . ?
C13 C8 C9 C10 165.3(4) . . . . ?
C13 C8 C9 C14 -7.4(6) . . . . ?
C13 C8 C7 Dy1 126.0(4) . . . . ?
C13 C8 C7 C6 -165.4(4) . . . . ?
C13 C8 C7 C12 8.9(6) . . . . ?
C24 C19 C18 Dy1 -119.3(4) . . . . ?
C24 C19 C18 C17 172.9(4) . . . . ?
C24 C19 C18 C23 6.1(6) . . . . ?

_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 2.738
_oxdiff_exptl_absorpt_empirical_full_min 0.638
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP280K
_database_code_depnum_ccdc_archive 'CCDC 2350201'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4058(3)
_cell_length_b                   14.4072(4)
_cell_length_c                   21.5108(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.195(3)
_cell_angle_gamma                90
_cell_volume                     3152.09(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16874
_cell_measurement_temperature    280.0(1)
_cell_measurement_theta_max      30.9310
_cell_measurement_theta_min      2.8200
_shelx_estimated_absorpt_T_max   0.534
_shelx_estimated_absorpt_T_min   0.208
_exptl_absorpt_coefficient_mu    6.472
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 0 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-8 6 -21 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9685 -1.1179 0.3480 -0.0783 -0.0142 0.0325
-1.0765 0.8963 0.2236 0.0038 0.0040 0.0859
0.9685 1.1179 -0.3480 0.0783 0.0142 -0.0325
1.0765 -0.8963 -0.2236 -0.0038 -0.0040 -0.0859
-0.0587 -0.0465 -0.9750 -0.0100 0.0322 0.0044
0.0587 0.0465 0.9750 0.0100 -0.0322 -0.0044
-0.9591 0.9893 2.1737 0.0239 -0.0605 0.0770
0.9591 -0.9893 -2.1737 -0.0239 0.0605 -0.0770
1.1352 -0.8498 0.7514 0.0063 -0.0363 -0.0903
0.0634 1.1001 1.8878 0.0612 -0.0554 0.0178
2.1577 -0.7390 0.4656 0.0435 -0.0312 -0.1495
-0.1715 0.9141 -2.0123 0.0210 0.0736 0.0356
-1.1399 -0.2038 -1.6642 -0.0574 0.0594 0.0681
-0.9050 -0.0178 2.2359 -0.0172 -0.0696 0.0503
-7.5933 5.6370 -20.6768 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39364
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.790
_diffrn_reflns_theta_min         2.451
_diffrn_ambient_temperature      280.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0335463000
_diffrn_orient_matrix_UB_12      0.0429551000
_diffrn_orient_matrix_UB_13      0.0062366000
_diffrn_orient_matrix_UB_21      -0.0050212000
_diffrn_orient_matrix_UB_22      0.0067146000
_diffrn_orient_matrix_UB_23      -0.0330913000
_diffrn_orient_matrix_UB_31      -0.0609296000
_diffrn_orient_matrix_UB_32      0.0231094000
_diffrn_orient_matrix_UB_33      -0.0019905000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6595
_reflns_number_total             8995
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8995
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+0.0196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80394(2) 0.71641(2) 0.33867(2) 0.03192(6) Uani 1 1 d . . . . .
I1 I 0.52363(3) 0.61806(2) 0.27907(2) 0.04731(9) Uani 1 1 d . . . . .
I4 I 0.82249(3) 0.93946(2) 0.20069(2) 0.05499(10) Uani 1 1 d . . . . .
I3 I 0.48760(4) 0.93870(2) 0.08247(2) 0.05569(10) Uani 1 1 d . . . . .
I2 I 0.29441(4) 0.72487(3) 0.12892(2) 0.07159(13) Uani 1 1 d . . . . .
Cl2 Cl 0.6089(2) 0.62681(15) 0.07852(10) 0.0991(6) Uani 1 1 d . . . . .
Cl1A Cl 0.6949(10) 0.4434(7) 0.0405(6) 0.150(5) Uani 0.5 1 d . U P A 1
N1 N 0.6778(3) 0.7750(2) 0.24064(17) 0.0362(8) Uani 1 1 d . . . . .
C5 C 0.6693(4) 0.8461(3) 0.1979(2) 0.0347(9) Uani 1 1 d . . . . .
C2 C 0.5607(4) 0.7306(3) 0.2244(2) 0.0373(9) Uani 1 1 d . . . . .
C10 C 0.9574(5) 0.6488(3) 0.2656(2) 0.0453(11) Uani 1 1 d . . . . .
C6 C 0.8883(4) 0.5716(3) 0.2821(3) 0.0457(11) Uani 1 1 d . . . . .
C8 C 1.0262(5) 0.6219(3) 0.3726(3) 0.0499(12) Uani 1 1 d . . . . .
C21 C 0.5219(6) 0.7352(5) 0.4237(3) 0.0715(18) Uani 1 1 d . . . . .
H21A H 0.461385 0.744195 0.383774 0.107 Uiso 1 1 calc R U . . .
H21B H 0.490665 0.767649 0.456571 0.107 Uiso 1 1 calc R U . . .
H21C H 0.528850 0.670203 0.433536 0.107 Uiso 1 1 calc R U . . .
C20 C 0.6788(5) 0.8516(3) 0.3850(2) 0.0463(11) Uani 1 1 d . . . . .
C19 C 0.8136(5) 0.8722(3) 0.4026(2) 0.0492(12) Uani 1 1 d . . . . .
C4 C 0.5504(4) 0.8459(3) 0.1559(2) 0.0376(9) Uani 1 1 d . . . . .
C9 C 1.0422(4) 0.6796(3) 0.3211(3) 0.0506(12) Uani 1 1 d . . . . .
C3 C 0.4796(4) 0.7705(3) 0.1727(2) 0.0397(9) Uani 1 1 d . . . . .
C16 C 0.6555(4) 0.7725(3) 0.4192(2) 0.0414(10) Uani 1 1 d . . . . .
C25 C 0.5763(7) 0.9099(4) 0.3421(3) 0.081(2) Uani 1 1 d . . . . .
H25A H 0.618973 0.955455 0.320847 0.122 Uiso 1 1 calc R U . . .
H25B H 0.522588 0.940570 0.366988 0.122 Uiso 1 1 calc R U . . .
H25C H 0.522184 0.870773 0.311036 0.122 Uiso 1 1 calc R U . . .
C15 C 0.9538(7) 0.6819(5) 0.1989(3) 0.0765(19) Uani 1 1 d . . . . .
H15A H 0.864730 0.681568 0.175090 0.115 Uiso 1 1 calc R U . . .
H15B H 1.006233 0.641491 0.178860 0.115 Uiso 1 1 calc R U . . .
H15C H 0.988303 0.743875 0.200203 0.115 Uiso 1 1 calc R U . . .
C12 C 0.8863(8) 0.4771(4) 0.3838(4) 0.091(2) Uani 1 1 d . . . . .
H12A H 0.907750 0.490611 0.428518 0.136 Uiso 1 1 calc R U . . .
H12B H 0.930946 0.421526 0.375661 0.136 Uiso 1 1 calc R U . . .
H12C H 0.793092 0.468366 0.370431 0.136 Uiso 1 1 calc R U . . .
C11 C 0.7997(6) 0.5088(5) 0.2339(4) 0.084(2) Uani 1 1 d . . . . .
H11A H 0.748069 0.470120 0.255460 0.125 Uiso 1 1 calc R U . . .
H11B H 0.853028 0.470649 0.212817 0.125 Uiso 1 1 calc R U . . .
H11C H 0.742443 0.546415 0.202991 0.125 Uiso 1 1 calc R U . . .
C14 C 1.1427(7) 0.7561(5) 0.3246(5) 0.094(3) Uani 1 1 d . . . . .
H14A H 1.100444 0.811287 0.305294 0.140 Uiso 1 1 calc R U . . .
H14B H 1.209390 0.737172 0.302514 0.140 Uiso 1 1 calc R U . . .
H14C H 1.182259 0.768460 0.368354 0.140 Uiso 1 1 calc R U . . .
C17 C 0.7749(5) 0.7431(3) 0.4573(2) 0.0441(10) Uani 1 1 d . . . . .
C18 C 0.8731(4) 0.8053(3) 0.4480(2) 0.0420(10) Uani 1 1 d . . . . .
C22 C 0.7911(7) 0.6662(4) 0.5056(3) 0.0737(17) Uani 1 1 d . . . . .
H22A H 0.709524 0.633261 0.501560 0.111 Uiso 1 1 calc R U . . .
H22B H 0.815856 0.691979 0.547595 0.111 Uiso 1 1 calc R U . . .
H22C H 0.858206 0.624242 0.498518 0.111 Uiso 1 1 calc R U . . .
C7 C 0.9287(5) 0.5564(3) 0.3476(3) 0.0462(11) Uani 1 1 d . . . . .
C23 C 1.0092(6) 0.8133(5) 0.4900(3) 0.0750(19) Uani 1 1 d . . . . .
H23A H 1.044339 0.752399 0.500653 0.113 Uiso 1 1 calc R U . . .
H23B H 1.004029 0.846151 0.528238 0.113 Uiso 1 1 calc R U . . .
H23C H 1.065601 0.846565 0.467720 0.113 Uiso 1 1 calc R U . . .
C13 C 1.1184(7) 0.6164(6) 0.4364(3) 0.094(3) Uani 1 1 d . . . . .
H13A H 1.157996 0.676015 0.447305 0.142 Uiso 1 1 calc R U . . .
H13B H 1.185722 0.571429 0.434887 0.142 Uiso 1 1 calc R U . . .
H13C H 1.070338 0.598202 0.467966 0.142 Uiso 1 1 calc R U . . .
C24 C 0.8825(8) 0.9585(4) 0.3852(3) 0.083(2) Uani 1 1 d . . . . .
H24A H 0.961558 0.940758 0.371936 0.125 Uiso 1 1 calc R U . . .
H24B H 0.904182 0.998629 0.421506 0.125 Uiso 1 1 calc R U . . .
H24C H 0.825345 0.990608 0.351057 0.125 Uiso 1 1 calc R U . . .
C26 C 0.6925(12) 0.5595(5) 0.0355(5) 0.131(4) Uani 1 1 d . . . . .
H26C H 0.659070 0.574754 -0.008849 0.157 Uiso 0.5 1 calc R U P A 1
H26D H 0.783298 0.579905 0.045880 0.157 Uiso 0.5 1 calc R U P A 1
H26A H 0.646510 0.560802 -0.008659 0.157 Uiso 0.5 1 calc R U P A -1
H26B H 0.778792 0.586360 0.037847 0.157 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7105(11) 0.4528(6) 0.0583(4) 0.116(3) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2526(4) . ?
Dy1 N1 2.390(3) . ?
Dy1 C10 2.652(4) . ?
Dy1 C6 2.656(4) . ?
Dy1 C8 2.650(4) . ?
Dy1 C20 2.652(4) . ?
Dy1 C19 2.623(4) . ?
Dy1 C9 2.639(4) . ?
Dy1 C16 2.677(4) . ?
Dy1 C17 2.661(5) . ?
Dy1 C18 2.641(4) . ?
Dy1 C7 2.633(4) . ?
I1 C2 2.086(4) . ?
I4 C5 2.077(4) . ?
I3 C4 2.067(4) . ?
I2 C3 2.065(4) . ?
Cl2 C26 1.701(8) . ?
Cl1A C26 1.675(13) . ?
N1 C5 1.366(5) . ?
N1 C2 1.354(5) . ?
C5 C4 1.370(6) . ?
C2 C3 1.372(6) . ?
C10 C6 1.410(7) . ?
C10 C9 1.400(7) . ?
C10 C15 1.505(7) . ?
C6 C11 1.530(8) . ?
C6 C7 1.400(7) . ?
C8 C9 1.421(8) . ?
C8 C7 1.407(7) . ?
C8 C13 1.503(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C16 1.512(7) . ?
C20 C19 1.405(7) . ?
C20 C16 1.404(7) . ?
C20 C25 1.510(7) . ?
C19 C18 1.418(7) . ?
C19 C24 1.521(7) . ?
C4 C3 1.403(6) . ?
C9 C14 1.510(8) . ?
C16 C17 1.402(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C7 1.500(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 C18 1.405(7) . ?
C17 C22 1.504(7) . ?
C18 C23 1.515(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Cl1B 1.612(11) . ?

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 I1 61.73(8) . . ?
N1 Dy1 C10 83.91(13) . . ?
N1 Dy1 C6 92.66(14) . . ?
N1 Dy1 C8 135.14(14) . . ?
N1 Dy1 C20 81.41(14) . . ?
N1 Dy1 C19 96.50(15) . . ?
N1 Dy1 C9 107.59(15) . . ?
N1 Dy1 C16 100.36(13) . . ?
N1 Dy1 C17 130.00(13) . . ?
N1 Dy1 C18 127.59(13) . . ?
N1 Dy1 C7 122.98(15) . . ?
C10 Dy1 I1 102.03(12) . . ?
C10 Dy1 C6 30.82(15) . . ?
C10 Dy1 C20 153.88(15) . . ?
C10 Dy1 C16 175.11(14) . . ?
C10 Dy1 C17 145.75(14) . . ?
C6 Dy1 I1 80.38(10) . . ?
C6 Dy1 C16 145.59(15) . . ?
C6 Dy1 C17 131.93(15) . . ?
C8 Dy1 I1 122.86(12) . . ?
C8 Dy1 C10 51.27(15) . . ?
C8 Dy1 C6 50.85(15) . . ?
C8 Dy1 C20 138.01(15) . . ?
C8 Dy1 C16 124.50(15) . . ?
C8 Dy1 C17 94.58(15) . . ?
C20 Dy1 I1 89.85(12) . . ?
C20 Dy1 C6 170.14(15) . . ?
C20 Dy1 C16 30.55(14) . . ?
C20 Dy1 C17 50.86(14) . . ?
C19 Dy1 I1 120.74(12) . . ?
C19 Dy1 C10 131.60(16) . . ?
C19 Dy1 C6 158.83(16) . . ?
C19 Dy1 C8 111.16(17) . . ?
C19 Dy1 C20 30.89(16) . . ?
C19 Dy1 C9 108.28(16) . . ?
C19 Dy1 C16 50.66(14) . . ?
C19 Dy1 C17 51.19(15) . . ?
C19 Dy1 C18 31.26(15) . . ?
C19 Dy1 C7 138.36(17) . . ?
C9 Dy1 I1 130.35(11) . . ?
C9 Dy1 C10 30.67(16) . . ?
C9 Dy1 C6 50.61(15) . . ?
C9 Dy1 C8 31.18(16) . . ?
C9 Dy1 C20 138.76(16) . . ?
C9 Dy1 C16 147.22(16) . . ?
C9 Dy1 C17 117.83(16) . . ?
C9 Dy1 C18 97.89(15) . . ?
C16 Dy1 I1 78.15(10) . . ?
C17 Dy1 I1 99.60(11) . . ?
C17 Dy1 C16 30.44(14) . . ?
C18 Dy1 I1 127.96(10) . . ?
C18 Dy1 C10 128.41(15) . . ?
C18 Dy1 C6 137.27(15) . . ?
C18 Dy1 C8 86.93(15) . . ?
C18 Dy1 C20 51.09(15) . . ?
C18 Dy1 C16 50.46(14) . . ?
C18 Dy1 C17 30.74(15) . . ?
C7 Dy1 I1 91.99(11) . . ?
C7 Dy1 C10 51.13(15) . . ?
C7 Dy1 C6 30.70(16) . . ?
C7 Dy1 C8 30.88(16) . . ?
C7 Dy1 C20 152.78(15) . . ?
C7 Dy1 C9 51.03(15) . . ?
C7 Dy1 C16 124.04(15) . . ?
C7 Dy1 C17 102.15(15) . . ?
C7 Dy1 C18 108.79(16) . . ?
C2 I1 Dy1 68.04(12) . . ?
C5 N1 Dy1 143.5(3) . . ?
C2 N1 Dy1 110.9(3) . . ?
C2 N1 C5 104.7(3) . . ?
N1 C5 I4 121.8(3) . . ?
N1 C5 C4 111.3(4) . . ?
C4 C5 I4 126.9(3) . . ?
N1 C2 I1 119.0(3) . . ?
N1 C2 C3 112.2(4) . . ?
C3 C2 I1 128.8(3) . . ?
C6 C10 Dy1 74.7(3) . . ?
C6 C10 C15 125.4(5) . . ?
C9 C10 Dy1 74.2(3) . . ?
C9 C10 C6 107.3(4) . . ?
C9 C10 C15 126.7(5) . . ?
C15 C10 Dy1 123.5(3) . . ?
C10 C6 Dy1 74.4(2) . . ?
C10 C6 C11 124.1(5) . . ?
C11 C6 Dy1 124.4(3) . . ?
C7 C6 Dy1 73.8(3) . . ?
C7 C6 C10 108.5(4) . . ?
C7 C6 C11 126.9(5) . . ?
C9 C8 Dy1 74.0(3) . . ?
C9 C8 C13 125.9(6) . . ?
C7 C8 Dy1 73.9(3) . . ?
C7 C8 C9 106.9(4) . . ?
C7 C8 C13 125.6(6) . . ?
C13 C8 Dy1 129.1(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.4(3) . . ?
C19 C20 C25 125.6(5) . . ?
C16 C20 Dy1 75.7(2) . . ?
C16 C20 C19 107.7(4) . . ?
C16 C20 C25 126.4(5) . . ?
C25 C20 Dy1 121.2(3) . . ?
C20 C19 Dy1 75.7(3) . . ?
C20 C19 C18 107.9(4) . . ?
C20 C19 C24 127.1(5) . . ?
C18 C19 Dy1 75.1(2) . . ?
C18 C19 C24 124.4(5) . . ?
C24 C19 Dy1 122.6(3) . . ?
C5 C4 I3 126.8(3) . . ?
C5 C4 C3 106.3(4) . . ?
C3 C4 I3 126.9(3) . . ?
C10 C9 Dy1 75.2(3) . . ?
C10 C9 C8 108.8(4) . . ?
C10 C9 C14 125.4(6) . . ?
C8 C9 Dy1 74.8(3) . . ?
C8 C9 C14 125.6(6) . . ?
C14 C9 Dy1 120.5(4) . . ?
C2 C3 I2 126.3(3) . . ?
C2 C3 C4 105.5(4) . . ?
C4 C3 I2 128.2(3) . . ?
C21 C16 Dy1 126.7(3) . . ?
C20 C16 Dy1 73.7(3) . . ?
C20 C16 C21 125.7(5) . . ?
C17 C16 Dy1 74.1(3) . . ?
C17 C16 C21 124.6(5) . . ?
C17 C16 C20 108.8(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.4(3) . . ?
C16 C17 C18 107.7(4) . . ?
C16 C17 C22 125.7(5) . . ?
C18 C17 Dy1 73.9(3) . . ?
C18 C17 C22 126.1(5) . . ?
C22 C17 Dy1 122.5(3) . . ?
C19 C18 Dy1 73.7(3) . . ?
C19 C18 C23 125.2(5) . . ?
C17 C18 Dy1 75.4(3) . . ?
C17 C18 C19 107.9(4) . . ?
C17 C18 C23 125.5(5) . . ?
C23 C18 Dy1 127.8(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.5(2) . . ?
C6 C7 C8 108.5(4) . . ?
C6 C7 C12 125.6(6) . . ?
C8 C7 Dy1 75.2(2) . . ?
C8 C7 C12 125.5(6) . . ?
C12 C7 Dy1 120.7(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.7 . . ?
Cl2 C26 H26D 106.7 . . ?
Cl2 C26 H26A 108.6 . . ?
Cl2 C26 H26B 108.6 . . ?
Cl1A C26 Cl2 122.5(6) . . ?
Cl1A C26 H26C 106.7 . . ?
Cl1A C26 H26D 106.7 . . ?
Cl1A C26 H26A 94.6 . . ?
Cl1A C26 H26B 113.2 . . ?
H26C C26 H26D 106.6 . . ?
H26C C26 H26A 14.2 . . ?
H26C C26 H26B 95.4 . . ?
H26D C26 H26A 118.3 . . ?
H26D C26 H26B 11.4 . . ?
H26A C26 H26B 107.6 . . ?
Cl1B C26 Cl2 114.8(6) . . ?
Cl1B C26 Cl1A 14.0(7) . . ?
Cl1B C26 H26C 120.7 . . ?
Cl1B C26 H26D 100.1 . . ?
Cl1B C26 H26A 108.6 . . ?
Cl1B C26 H26B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 12.5(6) . . . . ?
Dy1 N1 C5 C4 -167.2(4) . . . . ?
Dy1 N1 C2 I1 -6.0(4) . . . . ?
Dy1 N1 C2 C3 172.4(3) . . . . ?
Dy1 C10 C6 C11 121.3(5) . . . . ?
Dy1 C10 C6 C7 -66.5(3) . . . . ?
Dy1 C10 C9 C8 67.9(3) . . . . ?
Dy1 C10 C9 C14 -117.2(5) . . . . ?
Dy1 C6 C7 C8 -68.6(3) . . . . ?
Dy1 C6 C7 C12 117.6(5) . . . . ?
Dy1 C8 C9 C10 -68.1(3) . . . . ?
Dy1 C8 C9 C14 116.9(5) . . . . ?
Dy1 C8 C7 C6 68.9(3) . . . . ?
Dy1 C8 C7 C12 -117.4(5) . . . . ?
Dy1 C20 C19 C18 -68.8(3) . . . . ?
Dy1 C20 C19 C24 120.2(5) . . . . ?
Dy1 C20 C16 C21 -123.9(5) . . . . ?
Dy1 C20 C16 C17 66.4(3) . . . . ?
Dy1 C19 C18 C17 -68.3(3) . . . . ?
Dy1 C19 C18 C23 125.0(5) . . . . ?
Dy1 C16 C17 C18 67.4(3) . . . . ?
Dy1 C16 C17 C22 -119.8(5) . . . . ?
Dy1 C17 C18 C19 67.1(3) . . . . ?
Dy1 C17 C18 C23 -126.2(5) . . . . ?
I1 C2 C3 I2 -3.9(6) . . . . ?
I1 C2 C3 C4 177.4(3) . . . . ?
I4 C5 C4 I3 0.0(6) . . . . ?
I4 C5 C4 C3 -179.8(3) . . . . ?
I3 C4 C3 I2 2.1(6) . . . . ?
I3 C4 C3 C2 -179.3(3) . . . . ?
N1 C5 C4 I3 179.7(3) . . . . ?
N1 C5 C4 C3 -0.2(5) . . . . ?
N1 C2 C3 I2 177.9(3) . . . . ?
N1 C2 C3 C4 -0.8(5) . . . . ?
C5 N1 C2 I1 -177.7(3) . . . . ?
C5 N1 C2 C3 0.7(5) . . . . ?
C5 C4 C3 I2 -178.1(3) . . . . ?
C5 C4 C3 C2 0.5(5) . . . . ?
C2 N1 C5 I4 179.3(3) . . . . ?
C2 N1 C5 C4 -0.3(5) . . . . ?
C10 C6 C7 Dy1 66.9(3) . . . . ?
C10 C6 C7 C8 -1.7(5) . . . . ?
C10 C6 C7 C12 -175.5(5) . . . . ?
C6 C10 C9 Dy1 -68.0(3) . . . . ?
C6 C10 C9 C8 -0.1(5) . . . . ?
C6 C10 C9 C14 174.9(5) . . . . ?
C21 C16 C17 Dy1 124.0(5) . . . . ?
C21 C16 C17 C18 -168.6(4) . . . . ?
C21 C16 C17 C22 4.2(8) . . . . ?
C20 C19 C18 Dy1 69.2(3) . . . . ?
C20 C19 C18 C17 1.0(5) . . . . ?
C20 C19 C18 C23 -165.8(5) . . . . ?
C20 C16 C17 Dy1 -66.1(3) . . . . ?
C20 C16 C17 C18 1.2(5) . . . . ?
C20 C16 C17 C22 174.1(5) . . . . ?
C19 C20 C16 Dy1 -67.0(3) . . . . ?
C19 C20 C16 C21 169.1(5) . . . . ?
C19 C20 C16 C17 -0.6(5) . . . . ?
C9 C10 C6 Dy1 67.6(3) . . . . ?
C9 C10 C6 C11 -171.1(5) . . . . ?
C9 C10 C6 C7 1.1(5) . . . . ?
C9 C8 C7 Dy1 -67.2(3) . . . . ?
C9 C8 C7 C6 1.6(5) . . . . ?
C9 C8 C7 C12 175.4(5) . . . . ?
C16 C20 C19 Dy1 68.6(3) . . . . ?
C16 C20 C19 C18 -0.2(5) . . . . ?
C16 C20 C19 C24 -171.2(5) . . . . ?
C16 C17 C18 Dy1 -68.4(3) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C16 C17 C18 C23 165.3(5) . . . . ?
C25 C20 C19 Dy1 -116.8(5) . . . . ?
C25 C20 C19 C18 174.4(4) . . . . ?
C25 C20 C19 C24 3.4(8) . . . . ?
C25 C20 C16 Dy1 118.5(5) . . . . ?
C25 C20 C16 C21 -5.4(8) . . . . ?
C25 C20 C16 C17 -175.1(5) . . . . ?
C15 C10 C6 Dy1 -120.5(5) . . . . ?
C15 C10 C6 C11 0.8(7) . . . . ?
C15 C10 C6 C7 173.0(4) . . . . ?
C15 C10 C9 Dy1 120.3(5) . . . . ?
C15 C10 C9 C8 -171.8(5) . . . . ?
C15 C10 C9 C14 3.1(8) . . . . ?
C11 C6 C7 Dy1 -121.1(5) . . . . ?
C11 C6 C7 C8 170.2(5) . . . . ?
C11 C6 C7 C12 -3.5(8) . . . . ?
C22 C17 C18 Dy1 118.8(5) . . . . ?
C22 C17 C18 C19 -174.2(5) . . . . ?
C22 C17 C18 C23 -7.5(8) . . . . ?
C7 C8 C9 Dy1 67.2(3) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
C7 C8 C9 C14 -175.9(5) . . . . ?
C13 C8 C9 Dy1 -127.0(5) . . . . ?
C13 C8 C9 C10 164.9(5) . . . . ?
C13 C8 C9 C14 -10.0(8) . . . . ?
C13 C8 C7 Dy1 126.9(5) . . . . ?
C13 C8 C7 C6 -164.3(5) . . . . ?
C13 C8 C7 C12 9.5(8) . . . . ?
C24 C19 C18 Dy1 -119.5(5) . . . . ?
C24 C19 C18 C17 172.2(5) . . . . ?
C24 C19 C18 C23 5.5(8) . . . . ?

_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 2.282
_oxdiff_exptl_absorpt_empirical_full_min 0.598
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP160K
_database_code_depnum_ccdc_archive 'CCDC 2350202'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3478(2)
_cell_length_b                   14.3119(3)
_cell_length_c                   21.2778(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.6536(19)
_cell_angle_gamma                90
_cell_volume                     3086.22(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20842
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      31.9550
_cell_measurement_theta_min      2.8680
_shelx_estimated_absorpt_T_max   0.527
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    6.610
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 1 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-6 7 -23 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9999 -1.0185 0.0581 -0.0783 -0.0142 0.0325
-1.0078 0.9904 -0.0201 0.0038 0.0040 0.0859
0.9999 1.0185 -0.0581 0.0783 0.0142 -0.0325
1.0078 -0.9904 0.0201 -0.0038 -0.0040 -0.0859
-0.0026 -0.0196 -0.9993 -0.0100 0.0322 0.0044
0.0026 0.0196 0.9993 0.0100 -0.0322 -0.0044
-1.0026 1.0296 1.9786 0.0239 -0.0605 0.0770
1.0026 -1.0296 -1.9786 -0.0239 0.0605 -0.0770
1.0104 -0.9709 1.0194 0.0063 -0.0363 -0.0903
0.0012 1.0436 1.9596 0.0612 -0.0554 0.0178
2.0143 -0.9569 1.0004 0.0435 -0.0312 -0.1495
-0.0091 0.9653 -2.0377 0.0210 0.0736 0.0356
-1.0090 -0.0531 -1.9796 -0.0574 0.0594 0.0681
-0.9987 0.0251 2.0177 -0.0172 -0.0696 0.0503
-5.8635 6.7791 -22.5891 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38312
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.685
_diffrn_reflns_theta_min         2.463
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0367307000
_diffrn_orient_matrix_UB_12      0.0413795000
_diffrn_orient_matrix_UB_13      0.0091500000
_diffrn_orient_matrix_UB_21      0.0043251000
_diffrn_orient_matrix_UB_22      0.0078068000
_diffrn_orient_matrix_UB_23      -0.0324333000
_diffrn_orient_matrix_UB_31      -0.0593981000
_diffrn_orient_matrix_UB_32      0.0261490000
_diffrn_orient_matrix_UB_33      -0.0048048000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7276
_reflns_number_total             8785
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8785
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80489(2) 0.71412(2) 0.33949(2) 0.01739(5) Uani 1 1 d . . . . .
I1 I 0.52540(2) 0.61403(2) 0.28214(2) 0.02454(6) Uani 1 1 d . . . . .
I4 I 0.82030(2) 0.93970(2) 0.20083(2) 0.02838(6) Uani 1 1 d . . . . .
I3 I 0.48272(2) 0.93573(2) 0.08147(2) 0.02874(6) Uani 1 1 d . . . . .
I2 I 0.29188(2) 0.71952(2) 0.13095(2) 0.03868(7) Uani 1 1 d . . . . .
Cl2 Cl 0.60973(12) 0.62852(8) 0.07962(6) 0.0482(3) Uani 1 1 d . . . . .
Cl1A Cl 0.6886(10) 0.4449(6) 0.0380(4) 0.101(3) Uani 0.5 1 d . U P A 1
N1 N 0.6774(3) 0.77308(18) 0.24185(14) 0.0197(6) Uani 1 1 d . . . . .
C5 C 0.6678(3) 0.8448(2) 0.19823(17) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.5604(3) 0.7271(2) 0.22572(17) 0.0209(7) Uani 1 1 d . . . . .
C10 C 0.9581(3) 0.6480(2) 0.26376(17) 0.0229(7) Uani 1 1 d . . . . .
C6 C 0.8872(3) 0.5697(2) 0.27955(18) 0.0231(7) Uani 1 1 d . . . . .
C8 C 1.0288(4) 0.6190(2) 0.37104(18) 0.0278(8) Uani 1 1 d . . . . .
C21 C 0.5195(4) 0.7392(3) 0.4239(2) 0.0334(9) Uani 1 1 d . . . . .
H21A H 0.456013 0.758660 0.385530 0.050 Uiso 1 1 calc R U . . .
H21B H 0.493775 0.765451 0.462126 0.050 Uiso 1 1 calc R U . . .
H21C H 0.520578 0.670809 0.426793 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6852(4) 0.8540(2) 0.38627(17) 0.0261(7) Uani 1 1 d . . . . .
C19 C 0.8218(4) 0.8710(2) 0.40451(17) 0.0255(7) Uani 1 1 d . . . . .
C4 C 0.5473(3) 0.8433(2) 0.15598(17) 0.0218(7) Uani 1 1 d . . . . .
C9 C 1.0443(3) 0.6790(2) 0.3198(2) 0.0275(8) Uani 1 1 d . . . . .
C3 C 0.4762(3) 0.7667(2) 0.17407(17) 0.0223(7) Uani 1 1 d . . . . .
C16 C 0.6550(3) 0.7738(2) 0.41986(17) 0.0230(7) Uani 1 1 d . . . . .
C25 C 0.5858(4) 0.9152(3) 0.3434(2) 0.0387(10) Uani 1 1 d . . . . .
H25A H 0.630979 0.953844 0.316474 0.058 Uiso 1 1 calc R U . . .
H25B H 0.541918 0.955623 0.369821 0.058 Uiso 1 1 calc R U . . .
H25C H 0.519942 0.875865 0.315997 0.058 Uiso 1 1 calc R U . . .
C15 C 0.9516(5) 0.6831(3) 0.1965(2) 0.0389(10) Uani 1 1 d . . . . .
H15A H 0.859140 0.689749 0.174759 0.058 Uiso 1 1 calc R U . . .
H15B H 0.995750 0.638440 0.172947 0.058 Uiso 1 1 calc R U . . .
H15C H 0.995778 0.743838 0.198068 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8879(5) 0.4725(3) 0.3833(3) 0.0465(12) Uani 1 1 d . . . . .
H12A H 0.884548 0.493161 0.426873 0.070 Uiso 1 1 calc R U . . .
H12B H 0.951343 0.421176 0.385473 0.070 Uiso 1 1 calc R U . . .
H12C H 0.800259 0.450865 0.361709 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8003(4) 0.5080(3) 0.2317(2) 0.0419(11) Uani 1 1 d . . . . .
H11A H 0.755935 0.462363 0.254342 0.063 Uiso 1 1 calc R U . . .
H11B H 0.854119 0.475186 0.205716 0.063 Uiso 1 1 calc R U . . .
H11C H 0.734062 0.546365 0.203657 0.063 Uiso 1 1 calc R U . . .
C14 C 1.1461(4) 0.7552(3) 0.3222(3) 0.0483(12) Uani 1 1 d . . . . .
H14A H 1.108345 0.806741 0.294020 0.072 Uiso 1 1 calc R U . . .
H14B H 1.223372 0.730217 0.307728 0.072 Uiso 1 1 calc R U . . .
H14C H 1.172739 0.778168 0.366275 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7743(3) 0.7411(2) 0.45920(16) 0.0221(7) Uani 1 1 d . . . . .
C18 C 0.8771(3) 0.8021(2) 0.45032(17) 0.0236(7) Uani 1 1 d . . . . .
C22 C 0.7860(4) 0.6627(3) 0.5072(2) 0.0346(9) Uani 1 1 d . . . . .
H22A H 0.729945 0.610425 0.488463 0.052 Uiso 1 1 calc R U . . .
H22B H 0.757676 0.684645 0.545869 0.052 Uiso 1 1 calc R U . . .
H22C H 0.878005 0.641841 0.518406 0.052 Uiso 1 1 calc R U . . .
C7 C 0.9300(4) 0.5527(2) 0.34628(19) 0.0262(7) Uani 1 1 d . . . . .
C23 C 1.0121(4) 0.8069(3) 0.4924(2) 0.0357(9) Uani 1 1 d . . . . .
H23A H 1.032572 0.747096 0.514635 0.054 Uiso 1 1 calc R U . . .
H23B H 1.014409 0.856927 0.524008 0.054 Uiso 1 1 calc R U . . .
H23C H 1.077413 0.819657 0.465949 0.054 Uiso 1 1 calc R U . . .
C13 C 1.1191(5) 0.6122(4) 0.4355(2) 0.0541(14) Uani 1 1 d . . . . .
H13A H 1.173179 0.668860 0.443445 0.081 Uiso 1 1 calc R U . . .
H13B H 1.176556 0.557608 0.436384 0.081 Uiso 1 1 calc R U . . .
H13C H 1.066606 0.605788 0.468759 0.081 Uiso 1 1 calc R U . . .
C24 C 0.8969(5) 0.9553(3) 0.3880(2) 0.0413(10) Uani 1 1 d . . . . .
H24A H 0.979406 0.934820 0.376412 0.062 Uiso 1 1 calc R U . . .
H24B H 0.916883 0.997135 0.425162 0.062 Uiso 1 1 calc R U . . .
H24C H 0.843040 0.988620 0.351674 0.062 Uiso 1 1 calc R U . . .
C26 C 0.7009(9) 0.5590(4) 0.0384(4) 0.094(3) Uani 1 1 d . . . . .
H26C H 0.680065 0.579553 -0.006992 0.112 Uiso 0.5 1 calc R U P A 1
H26D H 0.794948 0.574222 0.054952 0.112 Uiso 0.5 1 calc R U P A 1
H26A H 0.665771 0.566376 -0.008220 0.112 Uiso 0.5 1 calc R U P A -1
H26B H 0.793243 0.581598 0.047275 0.112 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7007(9) 0.4436(5) 0.0570(3) 0.0516(14) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2373(3) . ?
Dy1 N1 2.379(3) . ?
Dy1 C10 2.653(3) . ?
Dy1 C6 2.658(3) . ?
Dy1 C8 2.654(3) . ?
Dy1 C20 2.652(3) . ?
Dy1 C19 2.624(3) . ?
Dy1 C9 2.643(3) . ?
Dy1 C16 2.670(3) . ?
Dy1 C17 2.658(3) . ?
Dy1 C18 2.645(3) . ?
Dy1 C7 2.638(3) . ?
I1 C2 2.089(3) . ?
I4 C5 2.074(3) . ?
I3 C4 2.070(3) . ?
I2 C3 2.056(3) . ?
Cl2 C26 1.728(5) . ?
Cl1A C26 1.637(11) . ?
N1 C5 1.374(4) . ?
N1 C2 1.360(4) . ?
C5 C4 1.383(5) . ?
C2 C3 1.379(5) . ?
C10 C6 1.417(5) . ?
C10 C9 1.408(5) . ?
C10 C15 1.505(5) . ?
C6 C11 1.502(5) . ?
C6 C7 1.420(5) . ?
C8 C9 1.422(5) . ?
C8 C7 1.416(5) . ?
C8 C13 1.498(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.506(5) . ?
C20 C19 1.409(5) . ?
C20 C16 1.420(5) . ?
C20 C25 1.509(5) . ?
C19 C18 1.422(5) . ?
C19 C24 1.515(5) . ?
C4 C3 1.416(5) . ?
C9 C14 1.511(5) . ?
C16 C17 1.423(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7 1.507(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.418(5) . ?
C17 C22 1.506(5) . ?
C18 C23 1.501(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl1B 1.699(9) . ?

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 I1 62.11(6) . . ?
N1 Dy1 C10 83.70(10) . . ?
N1 Dy1 C6 91.82(10) . . ?
N1 Dy1 C8 134.79(11) . . ?
N1 Dy1 C20 80.87(10) . . ?
N1 Dy1 C19 97.07(10) . . ?
N1 Dy1 C9 107.52(11) . . ?
N1 Dy1 C16 98.88(10) . . ?
N1 Dy1 C17 129.26(10) . . ?
N1 Dy1 C18 128.06(10) . . ?
N1 Dy1 C7 122.54(11) . . ?
C10 Dy1 I1 102.19(8) . . ?
C10 Dy1 C6 30.94(10) . . ?
C10 Dy1 C8 51.12(11) . . ?
C10 Dy1 C16 177.13(10) . . ?
C10 Dy1 C17 146.67(11) . . ?
C6 Dy1 I1 79.83(7) . . ?
C6 Dy1 C16 147.13(11) . . ?
C8 Dy1 I1 122.43(8) . . ?
C8 Dy1 C6 51.28(11) . . ?
C8 Dy1 C16 126.33(11) . . ?
C8 Dy1 C17 95.69(11) . . ?
C20 Dy1 I1 91.50(8) . . ?
C20 Dy1 C10 151.54(11) . . ?
C20 Dy1 C6 170.62(11) . . ?
C20 Dy1 C8 137.94(12) . . ?
C20 Dy1 C16 30.94(11) . . ?
C20 Dy1 C17 51.35(11) . . ?
C19 Dy1 I1 122.45(8) . . ?
C19 Dy1 C10 129.88(11) . . ?
C19 Dy1 C6 157.62(11) . . ?
C19 Dy1 C8 110.10(12) . . ?
C19 Dy1 C20 30.98(12) . . ?
C19 Dy1 C9 106.36(11) . . ?
C19 Dy1 C16 51.26(11) . . ?
C19 Dy1 C17 51.58(11) . . ?
C19 Dy1 C18 31.32(11) . . ?
C19 Dy1 C7 137.78(12) . . ?
C9 Dy1 I1 130.59(8) . . ?
C9 Dy1 C10 30.85(11) . . ?
C9 Dy1 C6 51.28(11) . . ?
C9 Dy1 C8 31.15(12) . . ?
C9 Dy1 C20 136.64(11) . . ?
C9 Dy1 C16 147.86(12) . . ?
C9 Dy1 C17 118.48(12) . . ?
C9 Dy1 C18 97.31(11) . . ?
C16 Dy1 I1 78.04(8) . . ?
C17 Dy1 I1 98.92(7) . . ?
C17 Dy1 C6 133.21(11) . . ?
C17 Dy1 C16 30.98(10) . . ?
C18 Dy1 I1 128.08(7) . . ?
C18 Dy1 C10 128.02(11) . . ?
C18 Dy1 C6 137.58(11) . . ?
C18 Dy1 C8 86.78(11) . . ?
C18 Dy1 C20 51.31(11) . . ?
C18 Dy1 C16 51.13(11) . . ?
C18 Dy1 C17 31.02(10) . . ?
C7 Dy1 I1 91.41(9) . . ?
C7 Dy1 C10 51.23(11) . . ?
C7 Dy1 C6 31.11(12) . . ?
C7 Dy1 C8 31.04(12) . . ?
C7 Dy1 C20 154.42(11) . . ?
C7 Dy1 C9 51.43(11) . . ?
C7 Dy1 C16 125.97(11) . . ?
C7 Dy1 C17 103.12(11) . . ?
C7 Dy1 C18 108.73(11) . . ?
C2 I1 Dy1 68.20(9) . . ?
C5 N1 Dy1 143.8(2) . . ?
C2 N1 Dy1 110.9(2) . . ?
C2 N1 C5 104.6(3) . . ?
N1 C5 I4 121.4(2) . . ?
N1 C5 C4 111.1(3) . . ?
C4 C5 I4 127.5(2) . . ?
N1 C2 I1 118.6(2) . . ?
N1 C2 C3 112.9(3) . . ?
C3 C2 I1 128.4(2) . . ?
C6 C10 Dy1 74.73(19) . . ?
C6 C10 C15 124.3(4) . . ?
C9 C10 Dy1 74.19(19) . . ?
C9 C10 C6 108.6(3) . . ?
C9 C10 C15 126.7(4) . . ?
C15 C10 Dy1 122.8(2) . . ?
C10 C6 Dy1 74.32(18) . . ?
C10 C6 C11 124.9(4) . . ?
C10 C6 C7 107.5(3) . . ?
C11 C6 Dy1 125.2(2) . . ?
C7 C6 Dy1 73.65(18) . . ?
C7 C6 C11 127.0(3) . . ?
C9 C8 Dy1 73.99(19) . . ?
C9 C8 C13 126.5(4) . . ?
C7 C8 Dy1 73.83(19) . . ?
C7 C8 C9 107.7(3) . . ?
C7 C8 C13 124.5(4) . . ?
C13 C8 Dy1 128.0(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.42(19) . . ?
C19 C20 C16 108.1(3) . . ?
C19 C20 C25 126.1(3) . . ?
C16 C20 Dy1 75.24(18) . . ?
C16 C20 C25 125.5(4) . . ?
C25 C20 Dy1 121.6(2) . . ?
C20 C19 Dy1 75.6(2) . . ?
C20 C19 C18 108.2(3) . . ?
C20 C19 C24 127.3(4) . . ?
C18 C19 Dy1 75.13(19) . . ?
C18 C19 C24 123.8(4) . . ?
C24 C19 Dy1 122.8(2) . . ?
C5 C4 I3 126.7(2) . . ?
C5 C4 C3 106.6(3) . . ?
C3 C4 I3 126.7(3) . . ?
C10 C9 Dy1 74.97(19) . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 C14 125.1(4) . . ?
C8 C9 Dy1 74.87(19) . . ?
C8 C9 C14 126.6(4) . . ?
C14 C9 Dy1 121.8(2) . . ?
C2 C3 I2 126.9(2) . . ?
C2 C3 C4 104.8(3) . . ?
C4 C3 I2 128.2(3) . . ?
C21 C16 Dy1 126.8(2) . . ?
C20 C16 Dy1 73.82(19) . . ?
C20 C16 C21 126.7(3) . . ?
C20 C16 C17 108.0(3) . . ?
C17 C16 Dy1 74.02(18) . . ?
C17 C16 C21 124.4(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.00(19) . . ?
C16 C17 C22 125.8(3) . . ?
C18 C17 Dy1 73.98(19) . . ?
C18 C17 C16 107.7(3) . . ?
C18 C17 C22 126.1(3) . . ?
C22 C17 Dy1 122.2(2) . . ?
C19 C18 Dy1 73.55(19) . . ?
C19 C18 C23 125.1(3) . . ?
C17 C18 Dy1 75.00(19) . . ?
C17 C18 C19 108.0(3) . . ?
C17 C18 C23 125.5(3) . . ?
C23 C18 Dy1 127.9(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.25(18) . . ?
C6 C7 C12 126.0(4) . . ?
C8 C7 Dy1 75.13(19) . . ?
C8 C7 C6 108.3(3) . . ?
C8 C7 C12 125.4(4) . . ?
C12 C7 Dy1 120.4(2) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.9 . . ?
Cl2 C26 H26D 106.9 . . ?
Cl2 C26 H26A 108.6 . . ?
Cl2 C26 H26B 108.6 . . ?
Cl1A C26 Cl2 121.8(5) . . ?
Cl1A C26 H26C 106.9 . . ?
Cl1A C26 H26D 106.9 . . ?
Cl1A C26 H26A 95.1 . . ?
Cl1A C26 H26B 113.4 . . ?
Cl1A C26 Cl1B 13.5(5) . . ?
H26C C26 H26D 106.7 . . ?
H26C C26 H26A 13.8 . . ?
H26C C26 H26B 95.8 . . ?
H26D C26 H26A 118.0 . . ?
H26D C26 H26B 11.1 . . ?
H26A C26 H26B 107.6 . . ?
Cl1B C26 Cl2 114.5(4) . . ?
Cl1B C26 H26C 120.4 . . ?
Cl1B C26 H26D 100.3 . . ?
Cl1B C26 H26A 108.6 . . ?
Cl1B C26 H26B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 11.1(5) . . . . ?
Dy1 N1 C5 C4 -168.2(3) . . . . ?
Dy1 N1 C2 I1 -4.7(3) . . . . ?
Dy1 N1 C2 C3 172.1(2) . . . . ?
Dy1 C10 C6 C11 122.3(3) . . . . ?
Dy1 C10 C6 C7 -66.7(2) . . . . ?
Dy1 C10 C9 C8 68.2(2) . . . . ?
Dy1 C10 C9 C14 -118.6(3) . . . . ?
Dy1 C6 C7 C8 -68.5(2) . . . . ?
Dy1 C6 C7 C12 117.0(3) . . . . ?
Dy1 C8 C9 C10 -68.3(2) . . . . ?
Dy1 C8 C9 C14 118.6(4) . . . . ?
Dy1 C8 C7 C6 68.6(2) . . . . ?
Dy1 C8 C7 C12 -116.9(3) . . . . ?
Dy1 C20 C19 C18 -68.7(2) . . . . ?
Dy1 C20 C19 C24 120.5(4) . . . . ?
Dy1 C20 C16 C21 -124.2(4) . . . . ?
Dy1 C20 C16 C17 66.7(2) . . . . ?
Dy1 C19 C18 C17 -67.7(2) . . . . ?
Dy1 C19 C18 C23 125.1(3) . . . . ?
Dy1 C16 C17 C18 67.3(2) . . . . ?
Dy1 C16 C17 C22 -119.1(3) . . . . ?
Dy1 C17 C18 C19 66.7(2) . . . . ?
Dy1 C17 C18 C23 -126.2(3) . . . . ?
I1 C2 C3 I2 -5.5(5) . . . . ?
I1 C2 C3 C4 177.2(2) . . . . ?
I4 C5 C4 I3 0.5(5) . . . . ?
I4 C5 C4 C3 -179.0(2) . . . . ?
I3 C4 C3 I2 2.7(5) . . . . ?
I3 C4 C3 C2 179.9(2) . . . . ?
N1 C5 C4 I3 179.8(2) . . . . ?
N1 C5 C4 C3 0.4(4) . . . . ?
N1 C2 C3 I2 178.0(2) . . . . ?
N1 C2 C3 C4 0.7(4) . . . . ?
C5 N1 C2 I1 -177.4(2) . . . . ?
C5 N1 C2 C3 -0.5(4) . . . . ?
C5 C4 C3 I2 -177.9(2) . . . . ?
C5 C4 C3 C2 -0.6(4) . . . . ?
C2 N1 C5 I4 179.4(2) . . . . ?
C2 N1 C5 C4 0.1(4) . . . . ?
C10 C6 C7 Dy1 67.2(2) . . . . ?
C10 C6 C7 C8 -1.3(4) . . . . ?
C10 C6 C7 C12 -175.8(3) . . . . ?
C6 C10 C9 Dy1 -67.4(2) . . . . ?
C6 C10 C9 C8 0.8(4) . . . . ?
C6 C10 C9 C14 174.0(3) . . . . ?
C21 C16 C17 Dy1 124.0(3) . . . . ?
C21 C16 C17 C18 -168.6(3) . . . . ?
C21 C16 C17 C22 4.9(5) . . . . ?
C20 C19 C18 Dy1 69.0(2) . . . . ?
C20 C19 C18 C17 1.4(4) . . . . ?
C20 C19 C18 C23 -165.8(3) . . . . ?
C20 C16 C17 Dy1 -66.5(2) . . . . ?
C20 C16 C17 C18 0.8(4) . . . . ?
C20 C16 C17 C22 174.3(3) . . . . ?
C19 C20 C16 Dy1 -66.6(2) . . . . ?
C19 C20 C16 C21 169.2(3) . . . . ?
C19 C20 C16 C17 0.0(4) . . . . ?
C9 C10 C6 Dy1 67.1(2) . . . . ?
C9 C10 C6 C11 -170.6(3) . . . . ?
C9 C10 C6 C7 0.3(4) . . . . ?
C9 C8 C7 Dy1 -66.8(2) . . . . ?
C9 C8 C7 C6 1.8(4) . . . . ?
C9 C8 C7 C12 176.3(3) . . . . ?
C16 C20 C19 Dy1 67.8(2) . . . . ?
C16 C20 C19 C18 -0.9(4) . . . . ?
C16 C20 C19 C24 -171.6(3) . . . . ?
C16 C17 C18 Dy1 -68.0(2) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C16 C17 C18 C23 165.8(3) . . . . ?
C25 C20 C19 Dy1 -117.4(4) . . . . ?
C25 C20 C19 C18 173.9(3) . . . . ?
C25 C20 C19 C24 3.2(6) . . . . ?
C25 C20 C16 Dy1 118.5(4) . . . . ?
C25 C20 C16 C21 -5.7(6) . . . . ?
C25 C20 C16 C17 -174.8(3) . . . . ?
C15 C10 C6 Dy1 -119.5(3) . . . . ?
C15 C10 C6 C11 2.8(5) . . . . ?
C15 C10 C6 C7 173.7(3) . . . . ?
C15 C10 C9 Dy1 119.4(3) . . . . ?
C15 C10 C9 C8 -172.4(3) . . . . ?
C15 C10 C9 C14 0.8(6) . . . . ?
C11 C6 C7 Dy1 -122.1(3) . . . . ?
C11 C6 C7 C8 169.4(3) . . . . ?
C11 C6 C7 C12 -5.0(6) . . . . ?
C22 C17 C18 Dy1 118.4(3) . . . . ?
C22 C17 C18 C19 -174.8(3) . . . . ?
C22 C17 C18 C23 -7.7(5) . . . . ?
C7 C8 C9 Dy1 66.7(2) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C7 C8 C9 C14 -174.7(3) . . . . ?
C13 C8 C9 Dy1 -125.8(4) . . . . ?
C13 C8 C9 C10 166.0(3) . . . . ?
C13 C8 C9 C14 -7.1(6) . . . . ?
C13 C8 C7 Dy1 125.4(4) . . . . ?
C13 C8 C7 C6 -166.1(3) . . . . ?
C13 C8 C7 C12 8.4(6) . . . . ?
C24 C19 C18 Dy1 -119.8(3) . . . . ?
C24 C19 C18 C17 172.5(3) . . . . ?
C24 C19 C18 C23 5.3(6) . . . . ?

_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 2.520
_oxdiff_exptl_absorpt_empirical_full_min 0.673
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP240K
_database_code_depnum_ccdc_archive 'CCDC 2350208'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3865(2)
_cell_length_b                   14.3825(3)
_cell_length_c                   21.4194(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.000(2)
_cell_angle_gamma                90
_cell_volume                     3129.79(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17761
_cell_measurement_temperature    240.0(1)
_cell_measurement_theta_max      30.0680
_cell_measurement_theta_min      2.8280
_shelx_estimated_absorpt_T_max   0.531
_shelx_estimated_absorpt_T_min   0.207
_exptl_absorpt_coefficient_mu    6.518
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.233
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 1 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-7 6 -22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9735 -1.0910 0.1612 -0.0783 -0.0142 0.0325
-1.0501 0.9227 0.0392 0.0038 0.0040 0.0859
0.9735 1.0910 -0.1612 0.0783 0.0142 -0.0325
1.0501 -0.9227 -0.0392 -0.0038 -0.0040 -0.0859
-0.0178 -0.0379 -0.9967 -0.0100 0.0322 0.0044
0.0178 0.0379 0.9967 0.0100 -0.0322 -0.0044
-1.0144 0.9986 2.0326 0.0239 -0.0605 0.0770
1.0144 -0.9986 -2.0326 -0.0239 0.0605 -0.0770
1.0679 -0.8848 0.9575 0.0063 -0.0363 -0.0903
-0.0026 1.0827 1.9323 0.0612 -0.0554 0.0178
2.0798 -0.8006 0.8572 0.0435 -0.0312 -0.1495
-0.0740 0.9310 -2.0543 0.0210 0.0736 0.0356
-1.0475 -0.1600 -1.8931 -0.0574 0.0594 0.0681
-0.9761 -0.0082 2.0936 -0.0172 -0.0696 0.0503
-6.5009 5.9807 -22.2214 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39147
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.791
_diffrn_reflns_theta_min         2.454
_diffrn_ambient_temperature      240.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0340827000
_diffrn_orient_matrix_UB_12      0.0425535000
_diffrn_orient_matrix_UB_13      0.0078518000
_diffrn_orient_matrix_UB_21      0.0011845000
_diffrn_orient_matrix_UB_22      0.0070971000
_diffrn_orient_matrix_UB_23      -0.0326467000
_diffrn_orient_matrix_UB_31      -0.0608935000
_diffrn_orient_matrix_UB_32      0.0239307000
_diffrn_orient_matrix_UB_33      -0.0042796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6874
_reflns_number_total             8935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8935
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80398(2) 0.71581(2) 0.33896(2) 0.02632(6) Uani 1 1 d . . . . .
I1 I 0.52401(3) 0.61708(2) 0.28001(2) 0.03872(8) Uani 1 1 d . . . . .
I4 I 0.82202(3) 0.93961(2) 0.20048(2) 0.04495(8) Uani 1 1 d . . . . .
I3 I 0.48599(3) 0.93819(2) 0.08209(2) 0.04548(8) Uani 1 1 d . . . . .
I2 I 0.29338(3) 0.72369(2) 0.12953(2) 0.05969(11) Uani 1 1 d . . . . .
Cl2 Cl 0.60885(18) 0.62698(12) 0.07912(8) 0.0785(5) Uani 1 1 d . . . . .
Cl1A Cl 0.6937(10) 0.4447(7) 0.0401(6) 0.138(4) Uani 0.5 1 d . U P A 1
N1 N 0.6783(3) 0.7743(2) 0.24109(16) 0.0307(7) Uani 1 1 d . . . . .
C5 C 0.6695(4) 0.8456(3) 0.19827(18) 0.0291(8) Uani 1 1 d . . . . .
C2 C 0.5606(4) 0.7298(3) 0.22485(19) 0.0305(8) Uani 1 1 d . . . . .
C10 C 0.9577(4) 0.6486(3) 0.2651(2) 0.0378(9) Uani 1 1 d . . . . .
C6 C 0.8881(4) 0.5710(3) 0.2816(2) 0.0366(9) Uani 1 1 d . . . . .
C8 C 1.0275(4) 0.6214(3) 0.3721(2) 0.0419(10) Uani 1 1 d . . . . .
C21 C 0.5205(5) 0.7372(4) 0.4239(3) 0.0561(13) Uani 1 1 d . . . . .
H21A H 0.456885 0.755032 0.385947 0.084 Uiso 1 1 calc R U . . .
H21B H 0.495003 0.763547 0.461269 0.084 Uiso 1 1 calc R U . . .
H21C H 0.523159 0.669941 0.427503 0.084 Uiso 1 1 calc R U . . .
C20 C 0.6805(5) 0.8525(3) 0.3849(2) 0.0387(9) Uani 1 1 d . . . . .
C19 C 0.8169(5) 0.8724(3) 0.4029(2) 0.0395(10) Uani 1 1 d . . . . .
C4 C 0.5494(4) 0.8449(3) 0.15593(19) 0.0313(8) Uani 1 1 d . . . . .
C9 C 1.0430(4) 0.6800(3) 0.3210(2) 0.0394(10) Uani 1 1 d . . . . .
C3 C 0.4784(4) 0.7695(3) 0.1733(2) 0.0320(8) Uani 1 1 d . . . . .
C16 C 0.6552(4) 0.7731(3) 0.4194(2) 0.0345(9) Uani 1 1 d . . . . .
C25 C 0.5778(6) 0.9113(4) 0.3423(3) 0.0615(15) Uani 1 1 d . . . . .
H25A H 0.620819 0.955621 0.319233 0.092 Uiso 1 1 calc R U . . .
H25B H 0.526489 0.944494 0.368128 0.092 Uiso 1 1 calc R U . . .
H25C H 0.520189 0.871620 0.312126 0.092 Uiso 1 1 calc R U . . .
C15 C 0.9523(6) 0.6815(4) 0.1980(3) 0.0638(15) Uani 1 1 d . . . . .
H15A H 0.861926 0.680063 0.174313 0.096 Uiso 1 1 calc R U . . .
H15B H 1.005779 0.641072 0.177509 0.096 Uiso 1 1 calc R U . . .
H15C H 0.985691 0.744567 0.198907 0.096 Uiso 1 1 calc R U . . .
C12 C 0.8879(6) 0.4760(4) 0.3843(3) 0.0712(19) Uani 1 1 d . . . . .
H12A H 0.900143 0.493290 0.428928 0.107 Uiso 1 1 calc R U . . .
H12B H 0.940765 0.421624 0.380278 0.107 Uiso 1 1 calc R U . . .
H12C H 0.795795 0.462052 0.367621 0.107 Uiso 1 1 calc R U . . .
C11 C 0.8007(5) 0.5085(4) 0.2339(3) 0.0651(16) Uani 1 1 d . . . . .
H11A H 0.751110 0.467589 0.256093 0.098 Uiso 1 1 calc R U . . .
H11B H 0.854752 0.471623 0.211361 0.098 Uiso 1 1 calc R U . . .
H11C H 0.740381 0.546273 0.203518 0.098 Uiso 1 1 calc R U . . .
C14 C 1.1433(5) 0.7566(4) 0.3232(4) 0.0744(19) Uani 1 1 d . . . . .
H14A H 1.099363 0.813049 0.305361 0.112 Uiso 1 1 calc R U . . .
H14B H 1.207511 0.738281 0.298458 0.112 Uiso 1 1 calc R U . . .
H14C H 1.187490 0.767631 0.367081 0.112 Uiso 1 1 calc R U . . .
C17 C 0.7755(4) 0.7434(3) 0.4584(2) 0.0346(9) Uani 1 1 d . . . . .
C18 C 0.8745(4) 0.8048(3) 0.4487(2) 0.0374(9) Uani 1 1 d . . . . .
C22 C 0.7893(6) 0.6652(4) 0.5065(3) 0.0574(13) Uani 1 1 d . . . . .
H22A H 0.715297 0.623080 0.495000 0.086 Uiso 1 1 calc R U . . .
H22B H 0.791113 0.690711 0.548616 0.086 Uiso 1 1 calc R U . . .
H22C H 0.870519 0.631720 0.506809 0.086 Uiso 1 1 calc R U . . .
C7 C 0.9297(4) 0.5553(3) 0.3472(2) 0.0384(10) Uani 1 1 d . . . . .
C23 C 1.0098(5) 0.8117(4) 0.4907(3) 0.0641(15) Uani 1 1 d . . . . .
H23A H 1.031041 0.753836 0.513871 0.096 Uiso 1 1 calc R U . . .
H23B H 1.011776 0.862333 0.520753 0.096 Uiso 1 1 calc R U . . .
H23C H 1.073901 0.823220 0.464480 0.096 Uiso 1 1 calc R U . . .
C13 C 1.1186(6) 0.6153(5) 0.4362(3) 0.079(2) Uani 1 1 d . . . . .
H13A H 1.163718 0.674173 0.446073 0.119 Uiso 1 1 calc R U . . .
H13B H 1.182646 0.566438 0.435529 0.119 Uiso 1 1 calc R U . . .
H13C H 1.068225 0.601307 0.468438 0.119 Uiso 1 1 calc R U . . .
C24 C 0.8877(7) 0.9579(3) 0.3857(3) 0.0670(17) Uani 1 1 d . . . . .
H24A H 0.968640 0.939289 0.373300 0.101 Uiso 1 1 calc R U . . .
H24B H 0.908181 0.999068 0.422299 0.101 Uiso 1 1 calc R U . . .
H24C H 0.831679 0.990155 0.350427 0.101 Uiso 1 1 calc R U . . .
C26 C 0.6961(11) 0.5596(5) 0.0371(5) 0.114(3) Uani 1 1 d . . . . .
H26C H 0.667438 0.576908 -0.007899 0.136 Uiso 0.5 1 calc R U P A 1
H26D H 0.788406 0.578539 0.050036 0.136 Uiso 0.5 1 calc R U P A 1
H26A H 0.654961 0.564141 -0.008321 0.136 Uiso 0.5 1 calc R U P A -1
H26B H 0.785233 0.585059 0.042612 0.136 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7073(10) 0.4485(6) 0.0572(3) 0.094(3) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2465(3) . ?
Dy1 N1 2.381(3) . ?
Dy1 C10 2.653(4) . ?
Dy1 C6 2.656(4) . ?
Dy1 C8 2.656(4) . ?
Dy1 C20 2.646(4) . ?
Dy1 C19 2.625(4) . ?
Dy1 C9 2.640(4) . ?
Dy1 C16 2.673(4) . ?
Dy1 C17 2.665(4) . ?
Dy1 C18 2.643(4) . ?
Dy1 C7 2.640(4) . ?
I1 C2 2.087(4) . ?
I4 C5 2.076(4) . ?
I3 C4 2.074(4) . ?
I2 C3 2.063(4) . ?
Cl2 C26 1.706(7) . ?
Cl1A C26 1.654(12) . ?
N1 C5 1.366(5) . ?
N1 C2 1.359(5) . ?
C5 C4 1.381(5) . ?
C2 C3 1.373(6) . ?
C10 C6 1.414(6) . ?
C10 C9 1.407(6) . ?
C10 C15 1.503(7) . ?
C6 C11 1.514(6) . ?
C6 C7 1.399(6) . ?
C8 C9 1.417(7) . ?
C8 C7 1.413(6) . ?
C8 C13 1.498(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 C16 1.513(6) . ?
C20 C19 1.418(6) . ?
C20 C16 1.415(6) . ?
C20 C25 1.511(6) . ?
C19 C18 1.423(6) . ?
C19 C24 1.518(6) . ?
C4 C3 1.404(5) . ?
C9 C14 1.511(6) . ?
C16 C17 1.416(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 C7 1.504(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C17 C18 1.402(6) . ?
C17 C22 1.512(6) . ?
C18 C23 1.506(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 Cl1B 1.653(10) . ?

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 I1 61.92(7) . . ?
N1 Dy1 C10 83.77(12) . . ?
N1 Dy1 C6 92.46(13) . . ?
N1 Dy1 C8 134.84(13) . . ?
N1 Dy1 C20 81.10(12) . . ?
N1 Dy1 C19 96.61(13) . . ?
N1 Dy1 C9 107.50(13) . . ?
N1 Dy1 C16 100.02(12) . . ?
N1 Dy1 C17 129.97(12) . . ?
N1 Dy1 C18 127.72(12) . . ?
N1 Dy1 C7 122.75(13) . . ?
C10 Dy1 I1 102.13(10) . . ?
C10 Dy1 C6 30.90(13) . . ?
C10 Dy1 C8 51.12(14) . . ?
C10 Dy1 C16 175.72(12) . . ?
C10 Dy1 C17 145.84(13) . . ?
C6 Dy1 I1 80.29(9) . . ?
C6 Dy1 C8 50.91(14) . . ?
C6 Dy1 C16 146.06(13) . . ?
C6 Dy1 C17 132.33(13) . . ?
C8 Dy1 I1 122.88(10) . . ?
C8 Dy1 C16 125.14(14) . . ?
C8 Dy1 C17 94.86(13) . . ?
C20 Dy1 I1 90.32(10) . . ?
C20 Dy1 C10 152.96(13) . . ?
C20 Dy1 C6 170.36(14) . . ?
C20 Dy1 C8 138.13(14) . . ?
C20 Dy1 C16 30.85(13) . . ?
C20 Dy1 C17 51.19(13) . . ?
C19 Dy1 I1 121.52(10) . . ?
C19 Dy1 C10 130.69(14) . . ?
C19 Dy1 C6 158.12(14) . . ?
C19 Dy1 C8 110.62(15) . . ?
C19 Dy1 C20 31.20(14) . . ?
C19 Dy1 C9 107.21(13) . . ?
C19 Dy1 C16 51.17(13) . . ?
C19 Dy1 C17 51.34(13) . . ?
C19 Dy1 C18 31.34(13) . . ?
C19 Dy1 C7 138.12(15) . . ?
C9 Dy1 I1 130.62(9) . . ?
C9 Dy1 C10 30.84(14) . . ?
C9 Dy1 C6 50.95(13) . . ?
C9 Dy1 C8 31.03(14) . . ?
C9 Dy1 C20 137.91(14) . . ?
C9 Dy1 C16 147.26(14) . . ?
C9 Dy1 C17 117.66(14) . . ?
C9 Dy1 C18 97.43(13) . . ?
C16 Dy1 I1 78.13(9) . . ?
C17 Dy1 I1 99.75(9) . . ?
C17 Dy1 C16 30.77(13) . . ?
C18 Dy1 I1 128.15(9) . . ?
C18 Dy1 C10 128.12(14) . . ?
C18 Dy1 C6 137.22(14) . . ?
C18 Dy1 C8 86.82(13) . . ?
C18 Dy1 C20 51.36(13) . . ?
C18 Dy1 C16 50.77(13) . . ?
C18 Dy1 C17 30.63(13) . . ?
C7 Dy1 I1 91.95(10) . . ?
C7 Dy1 C10 51.00(13) . . ?
C7 Dy1 C6 30.64(14) . . ?
C7 Dy1 C8 30.94(14) . . ?
C7 Dy1 C20 153.63(14) . . ?
C7 Dy1 C9 51.11(13) . . ?
C7 Dy1 C16 124.79(13) . . ?
C7 Dy1 C17 102.60(14) . . ?
C7 Dy1 C18 108.79(14) . . ?
C2 I1 Dy1 68.07(11) . . ?
C5 N1 Dy1 143.6(3) . . ?
C2 N1 Dy1 111.0(2) . . ?
C2 N1 C5 104.5(3) . . ?
N1 C5 I4 122.0(3) . . ?
N1 C5 C4 111.1(3) . . ?
C4 C5 I4 126.9(3) . . ?
N1 C2 I1 118.8(3) . . ?
N1 C2 C3 112.7(3) . . ?
C3 C2 I1 128.5(3) . . ?
C6 C10 Dy1 74.7(2) . . ?
C6 C10 C15 124.7(5) . . ?
C9 C10 Dy1 74.1(2) . . ?
C9 C10 C6 107.7(4) . . ?
C9 C10 C15 127.2(5) . . ?
C15 C10 Dy1 123.3(3) . . ?
C10 C6 Dy1 74.4(2) . . ?
C10 C6 C11 124.4(5) . . ?
C11 C6 Dy1 124.7(3) . . ?
C7 C6 Dy1 74.1(2) . . ?
C7 C6 C10 108.2(4) . . ?
C7 C6 C11 126.8(4) . . ?
C9 C8 Dy1 73.9(2) . . ?
C9 C8 C13 126.2(5) . . ?
C7 C8 Dy1 73.9(2) . . ?
C7 C8 C9 107.2(4) . . ?
C7 C8 C13 125.0(5) . . ?
C13 C8 Dy1 128.7(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.6(2) . . ?
C19 C20 C25 126.3(4) . . ?
C16 C20 Dy1 75.6(2) . . ?
C16 C20 C19 107.8(4) . . ?
C16 C20 C25 125.7(5) . . ?
C25 C20 Dy1 121.8(3) . . ?
C20 C19 Dy1 75.2(2) . . ?
C20 C19 C18 107.6(4) . . ?
C20 C19 C24 127.2(5) . . ?
C18 C19 Dy1 75.0(2) . . ?
C18 C19 C24 124.5(5) . . ?
C24 C19 Dy1 122.9(3) . . ?
C5 C4 I3 126.6(3) . . ?
C5 C4 C3 106.5(3) . . ?
C3 C4 I3 126.9(3) . . ?
C10 C9 Dy1 75.1(2) . . ?
C10 C9 C8 108.4(4) . . ?
C10 C9 C14 124.6(5) . . ?
C8 C9 Dy1 75.1(2) . . ?
C8 C9 C14 126.7(5) . . ?
C14 C9 Dy1 121.1(3) . . ?
C2 C3 I2 126.7(3) . . ?
C2 C3 C4 105.1(3) . . ?
C4 C3 I2 128.1(3) . . ?
C21 C16 Dy1 127.0(3) . . ?
C20 C16 Dy1 73.5(2) . . ?
C20 C16 C21 125.7(4) . . ?
C20 C16 C17 108.3(4) . . ?
C17 C16 Dy1 74.3(2) . . ?
C17 C16 C21 125.0(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 74.9(2) . . ?
C16 C17 C22 125.0(4) . . ?
C18 C17 Dy1 73.8(2) . . ?
C18 C17 C16 107.9(4) . . ?
C18 C17 C22 126.9(4) . . ?
C22 C17 Dy1 122.0(3) . . ?
C19 C18 Dy1 73.6(2) . . ?
C19 C18 C23 124.9(4) . . ?
C17 C18 Dy1 75.6(2) . . ?
C17 C18 C19 108.5(4) . . ?
C17 C18 C23 125.1(4) . . ?
C23 C18 Dy1 127.9(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.3(2) . . ?
C6 C7 C8 108.6(4) . . ?
C6 C7 C12 126.1(5) . . ?
C8 C7 Dy1 75.1(2) . . ?
C8 C7 C12 125.0(5) . . ?
C12 C7 Dy1 120.3(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.8 . . ?
Cl2 C26 H26D 106.8 . . ?
Cl2 C26 H26A 108.4 . . ?
Cl2 C26 H26B 108.4 . . ?
Cl1A C26 Cl2 122.2(6) . . ?
Cl1A C26 H26C 106.8 . . ?
Cl1A C26 H26D 106.8 . . ?
Cl1A C26 H26A 95.7 . . ?
Cl1A C26 H26B 113.0 . . ?
H26C C26 H26D 106.6 . . ?
H26C C26 H26A 13.1 . . ?
H26C C26 H26B 96.3 . . ?
H26D C26 H26A 117.4 . . ?
H26D C26 H26B 10.6 . . ?
H26A C26 H26B 107.5 . . ?
Cl1B C26 Cl2 115.4(5) . . ?
Cl1B C26 Cl1A 12.8(6) . . ?
Cl1B C26 H26C 119.5 . . ?
Cl1B C26 H26D 100.6 . . ?
Cl1B C26 H26A 108.4 . . ?
Cl1B C26 H26B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 12.7(6) . . . . ?
Dy1 N1 C5 C4 -167.2(3) . . . . ?
Dy1 N1 C2 I1 -6.0(3) . . . . ?
Dy1 N1 C2 C3 172.1(3) . . . . ?
Dy1 C10 C6 C11 121.7(4) . . . . ?
Dy1 C10 C6 C7 -67.0(3) . . . . ?
Dy1 C10 C9 C8 68.3(3) . . . . ?
Dy1 C10 C9 C14 -117.7(4) . . . . ?
Dy1 C6 C7 C8 -68.4(3) . . . . ?
Dy1 C6 C7 C12 117.0(4) . . . . ?
Dy1 C8 C9 C10 -68.3(3) . . . . ?
Dy1 C8 C9 C14 117.9(4) . . . . ?
Dy1 C8 C7 C6 68.5(3) . . . . ?
Dy1 C8 C7 C12 -116.9(4) . . . . ?
Dy1 C20 C19 C18 -68.7(3) . . . . ?
Dy1 C20 C19 C24 120.4(5) . . . . ?
Dy1 C20 C16 C21 -124.1(4) . . . . ?
Dy1 C20 C16 C17 66.7(3) . . . . ?
Dy1 C19 C18 C17 -68.2(3) . . . . ?
Dy1 C19 C18 C23 125.1(4) . . . . ?
Dy1 C16 C17 C18 67.0(3) . . . . ?
Dy1 C16 C17 C22 -118.7(4) . . . . ?
Dy1 C17 C18 C19 66.9(3) . . . . ?
Dy1 C17 C18 C23 -126.5(4) . . . . ?
I1 C2 C3 I2 -4.5(5) . . . . ?
I1 C2 C3 C4 177.6(3) . . . . ?
I4 C5 C4 I3 -0.2(5) . . . . ?
I4 C5 C4 C3 -179.4(3) . . . . ?
I3 C4 C3 I2 2.8(5) . . . . ?
I3 C4 C3 C2 -179.3(3) . . . . ?
N1 C5 C4 I3 179.6(3) . . . . ?
N1 C5 C4 C3 0.4(4) . . . . ?
N1 C2 C3 I2 177.7(3) . . . . ?
N1 C2 C3 C4 -0.2(5) . . . . ?
C5 N1 C2 I1 -177.6(2) . . . . ?
C5 N1 C2 C3 0.5(5) . . . . ?
C5 C4 C3 I2 -178.0(3) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C2 N1 C5 I4 179.3(3) . . . . ?
C2 N1 C5 C4 -0.6(4) . . . . ?
C10 C6 C7 Dy1 67.2(3) . . . . ?
C10 C6 C7 C8 -1.2(4) . . . . ?
C10 C6 C7 C12 -175.8(4) . . . . ?
C6 C10 C9 Dy1 -67.7(3) . . . . ?
C6 C10 C9 C8 0.6(4) . . . . ?
C6 C10 C9 C14 174.6(4) . . . . ?
C21 C16 C17 Dy1 124.5(4) . . . . ?
C21 C16 C17 C18 -168.5(4) . . . . ?
C21 C16 C17 C22 5.8(7) . . . . ?
C20 C19 C18 Dy1 68.8(3) . . . . ?
C20 C19 C18 C17 0.6(5) . . . . ?
C20 C19 C18 C23 -166.0(4) . . . . ?
C20 C16 C17 Dy1 -66.2(3) . . . . ?
C20 C16 C17 C18 0.8(4) . . . . ?
C20 C16 C17 C22 175.0(4) . . . . ?
C19 C20 C16 Dy1 -67.1(3) . . . . ?
C19 C20 C16 C21 168.8(4) . . . . ?
C19 C20 C16 C17 -0.4(4) . . . . ?
C9 C10 C6 Dy1 67.3(3) . . . . ?
C9 C10 C6 C11 -171.0(4) . . . . ?
C9 C10 C6 C7 0.4(4) . . . . ?
C9 C8 C7 Dy1 -66.9(3) . . . . ?
C9 C8 C7 C6 1.6(4) . . . . ?
C9 C8 C7 C12 176.2(4) . . . . ?
C16 C20 C19 Dy1 68.5(3) . . . . ?
C16 C20 C19 C18 -0.2(5) . . . . ?
C16 C20 C19 C24 -171.1(4) . . . . ?
C16 C17 C18 Dy1 -67.8(3) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C16 C17 C18 C23 165.8(4) . . . . ?
C25 C20 C19 Dy1 -117.7(4) . . . . ?
C25 C20 C19 C18 173.6(4) . . . . ?
C25 C20 C19 C24 2.7(7) . . . . ?
C25 C20 C16 Dy1 119.1(4) . . . . ?
C25 C20 C16 C21 -5.0(7) . . . . ?
C25 C20 C16 C17 -174.2(4) . . . . ?
C15 C10 C6 Dy1 -120.1(4) . . . . ?
C15 C10 C6 C11 1.6(6) . . . . ?
C15 C10 C6 C7 172.9(4) . . . . ?
C15 C10 C9 Dy1 120.0(4) . . . . ?
C15 C10 C9 C8 -171.7(4) . . . . ?
C15 C10 C9 C14 2.2(7) . . . . ?
C11 C6 C7 Dy1 -121.7(4) . . . . ?
C11 C6 C7 C8 169.8(4) . . . . ?
C11 C6 C7 C12 -4.7(7) . . . . ?
C22 C17 C18 Dy1 118.1(4) . . . . ?
C22 C17 C18 C19 -175.0(4) . . . . ?
C22 C17 C18 C23 -8.3(7) . . . . ?
C7 C8 C9 Dy1 66.9(3) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C7 C8 C9 C14 -175.1(4) . . . . ?
C13 C8 C9 Dy1 -126.5(4) . . . . ?
C13 C8 C9 C10 165.2(4) . . . . ?
C13 C8 C9 C14 -8.6(7) . . . . ?
C13 C8 C7 Dy1 126.3(4) . . . . ?
C13 C8 C7 C6 -165.2(4) . . . . ?
C13 C8 C7 C12 9.4(7) . . . . ?
C24 C19 C18 Dy1 -119.9(4) . . . . ?
C24 C19 C18 C17 171.9(4) . . . . ?
C24 C19 C18 C23 5.2(7) . . . . ?

_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 2.629
_oxdiff_exptl_absorpt_empirical_full_min 0.610
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP140K
_database_code_depnum_ccdc_archive 'CCDC 2350203'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.33800(19)
_cell_length_b                   14.2897(3)
_cell_length_c                   21.2600(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.5874(18)
_cell_angle_gamma                90
_cell_volume                     3076.66(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21096
_cell_measurement_temperature    140.15(10)
_cell_measurement_theta_max      31.6420
_cell_measurement_theta_min      2.8720
_shelx_estimated_absorpt_T_max   0.526
_shelx_estimated_absorpt_T_min   0.203
_exptl_absorpt_coefficient_mu    6.631
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1241
1 1 0 0.1231
-1 1 0 0.1293
-1 -1 0 0.1498
0 0 1 0.0585
0 0 -1 0.0528
1 1 -2 0.0993
-1 -1 2 0.1399
-1 -1 -1 0.1333
0 1 -2 0.0924
-2 -1 -1 0.1448
0 1 2 0.0988
1 0 2 0.1081
1 0 -2 0.1036
6 7 22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0036 -1.0032 -0.0273 -0.0783 -0.0142 0.0325
1.0026 1.0036 -0.0070 0.0038 0.0040 0.0859
-1.0036 1.0032 0.0273 0.0783 0.0142 -0.0325
-1.0026 -1.0036 0.0070 -0.0038 -0.0040 -0.0859
0.0028 -0.0050 0.9988 -0.0100 0.0322 0.0044
-0.0028 0.0050 -0.9988 0.0100 -0.0322 -0.0044
0.9970 1.0136 -2.0046 0.0239 -0.0605 0.0770
-0.9970 -1.0136 2.0046 -0.0239 0.0605 -0.0770
-1.0054 -0.9986 -0.9918 0.0063 -0.0363 -0.0903
-0.0061 1.0134 -1.9875 0.0612 -0.0554 0.0178
-2.0085 -0.9988 -0.9747 0.0435 -0.0312 -0.1495
0.0051 0.9934 2.0077 0.0210 0.0736 0.0356
1.0087 -0.0098 1.9805 -0.0574 0.0594 0.0681
0.9975 0.0102 -2.0147 -0.0172 -0.0696 0.0503
5.8316 7.1798 22.3776 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.680
_diffrn_reflns_theta_min         2.465
_diffrn_ambient_temperature      140.15(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0373373000
_diffrn_orient_matrix_UB_12      0.0410014000
_diffrn_orient_matrix_UB_13      -0.0097504000
_diffrn_orient_matrix_UB_21      -0.0045017000
_diffrn_orient_matrix_UB_22      0.0087327000
_diffrn_orient_matrix_UB_23      0.0323428000
_diffrn_orient_matrix_UB_31      0.0590570000
_diffrn_orient_matrix_UB_32      0.0265824000
_diffrn_orient_matrix_UB_33      0.0044165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7303
_reflns_number_total             8758
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.163
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8758
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.028
_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)+(0.0307P)²+2.3019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80514(2) 0.71359(2) 0.33961(2) 0.01556(5) Uani 1 1 d . . . . .
I1 I 0.52569(2) 0.61311(2) 0.28270(2) 0.02166(6) Uani 1 1 d . . . . .
I4 I 0.81980(2) 0.93970(2) 0.20110(2) 0.02500(6) Uani 1 1 d . . . . .
I3 I 0.48201(2) 0.93492(2) 0.08139(2) 0.02532(6) Uani 1 1 d . . . . .
I2 I 0.29149(3) 0.71820(2) 0.13130(2) 0.03407(7) Uani 1 1 d . . . . .
Cl2 Cl 0.61003(12) 0.62911(8) 0.07970(6) 0.0422(3) Uani 1 1 d . . . . .
Cl1A Cl 0.6869(10) 0.4453(6) 0.0384(4) 0.091(3) Uani 0.5 1 d . U P A 1
N1 N 0.6768(3) 0.77290(19) 0.24233(14) 0.0182(6) Uani 1 1 d . . . . .
C5 C 0.6683(3) 0.8442(2) 0.19874(17) 0.0185(7) Uani 1 1 d . . . . .
C2 C 0.5599(3) 0.7267(2) 0.22640(18) 0.0190(7) Uani 1 1 d . . . . .
C10 C 0.9583(3) 0.6480(2) 0.26330(17) 0.0199(7) Uani 1 1 d . . . . .
C6 C 0.8874(3) 0.5692(2) 0.27924(18) 0.0199(7) Uani 1 1 d . . . . .
C8 C 1.0298(4) 0.6187(3) 0.3707(2) 0.0255(8) Uani 1 1 d . . . . .
C21 C 0.5189(4) 0.7400(3) 0.4239(2) 0.0293(8) Uani 1 1 d . . . . .
H21A H 0.456254 0.759409 0.385115 0.044 Uiso 1 1 calc R U . . .
H21B H 0.492491 0.767004 0.461745 0.044 Uiso 1 1 calc R U . . .
H21C H 0.519268 0.671593 0.427065 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6861(4) 0.8540(2) 0.38644(18) 0.0230(7) Uani 1 1 d . . . . .
C19 C 0.8231(4) 0.8703(2) 0.40516(18) 0.0231(7) Uani 1 1 d . . . . .
C4 C 0.5476(3) 0.8427(2) 0.15620(17) 0.0197(7) Uani 1 1 d . . . . .
C9 C 1.0448(3) 0.6790(3) 0.31956(19) 0.0232(7) Uani 1 1 d . . . . .
C3 C 0.4760(3) 0.7662(2) 0.17421(18) 0.0208(7) Uani 1 1 d . . . . .
C16 C 0.6554(3) 0.7739(2) 0.42024(18) 0.0192(7) Uani 1 1 d . . . . .
C25 C 0.5869(4) 0.9159(3) 0.3438(2) 0.0331(9) Uani 1 1 d . . . . .
H25A H 0.630695 0.950057 0.313971 0.050 Uiso 1 1 calc R U . . .
H25B H 0.549633 0.960523 0.370284 0.050 Uiso 1 1 calc R U . . .
H25C H 0.515915 0.877155 0.319364 0.050 Uiso 1 1 calc R U . . .
C15 C 0.9524(5) 0.6837(3) 0.1965(2) 0.0345(9) Uani 1 1 d . . . . .
H15A H 0.860014 0.691501 0.174911 0.052 Uiso 1 1 calc R U . . .
H15B H 0.995564 0.638786 0.172609 0.052 Uiso 1 1 calc R U . . .
H15C H 0.997924 0.744090 0.198438 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8881(5) 0.4714(3) 0.3824(3) 0.0402(11) Uani 1 1 d . . . . .
H12A H 0.882274 0.492170 0.425691 0.060 Uiso 1 1 calc R U . . .
H12B H 0.953052 0.420882 0.385344 0.060 Uiso 1 1 calc R U . . .
H12C H 0.801563 0.448679 0.360071 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8001(4) 0.5077(3) 0.2309(2) 0.0352(10) Uani 1 1 d . . . . .
H11A H 0.754359 0.462490 0.253330 0.053 Uiso 1 1 calc R U . . .
H11B H 0.854168 0.474241 0.205257 0.053 Uiso 1 1 calc R U . . .
H11C H 0.734911 0.546508 0.202530 0.053 Uiso 1 1 calc R U . . .
C14 C 1.1465(4) 0.7546(3) 0.3222(3) 0.0418(11) Uani 1 1 d . . . . .
H14A H 1.109898 0.805724 0.293409 0.063 Uiso 1 1 calc R U . . .
H14B H 1.224684 0.729005 0.308797 0.063 Uiso 1 1 calc R U . . .
H14C H 1.171467 0.778306 0.366254 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7744(4) 0.7404(2) 0.45953(17) 0.0199(7) Uani 1 1 d . . . . .
C18 C 0.8777(4) 0.8012(2) 0.45083(17) 0.0208(7) Uani 1 1 d . . . . .
C22 C 0.7854(4) 0.6617(3) 0.5070(2) 0.0302(9) Uani 1 1 d . . . . .
H22A H 0.730743 0.609141 0.487612 0.045 Uiso 1 1 calc R U . . .
H22B H 0.754985 0.683060 0.545337 0.045 Uiso 1 1 calc R U . . .
H22C H 0.877713 0.641608 0.518956 0.045 Uiso 1 1 calc R U . . .
C7 C 0.9298(4) 0.5519(2) 0.3459(2) 0.0251(8) Uani 1 1 d . . . . .
C23 C 1.0135(4) 0.8056(3) 0.4927(2) 0.0324(9) Uani 1 1 d . . . . .
H23A H 1.033557 0.745851 0.515239 0.049 Uiso 1 1 calc R U . . .
H23B H 1.016599 0.856075 0.524179 0.049 Uiso 1 1 calc R U . . .
H23C H 1.078745 0.817645 0.466041 0.049 Uiso 1 1 calc R U . . .
C13 C 1.1209(5) 0.6114(4) 0.4353(2) 0.0454(12) Uani 1 1 d . . . . .
H13A H 1.169839 0.670110 0.444941 0.068 Uiso 1 1 calc R U . . .
H13B H 1.183089 0.559821 0.434779 0.068 Uiso 1 1 calc R U . . .
H13C H 1.068958 0.599516 0.468338 0.068 Uiso 1 1 calc R U . . .
C24 C 0.8990(5) 0.9549(3) 0.3884(2) 0.0353(10) Uani 1 1 d . . . . .
H24A H 0.978249 0.933821 0.373814 0.053 Uiso 1 1 calc R U . . .
H24B H 0.924634 0.994567 0.426430 0.053 Uiso 1 1 calc R U . . .
H24C H 0.842800 0.990690 0.354096 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7040(9) 0.5593(4) 0.0390(4) 0.087(3) Uani 1 1 d . . . . .
H26C H 0.686337 0.580412 -0.006252 0.105 Uiso 0.5 1 calc R U P A 1
H26D H 0.798002 0.573128 0.057020 0.105 Uiso 0.5 1 calc R U P A 1
H26A H 0.671998 0.567877 -0.007723 0.105 Uiso 0.5 1 calc R U P A -1
H26B H 0.796834 0.580936 0.049608 0.105 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.6996(8) 0.4428(5) 0.0566(3) 0.0463(14) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2354(3) . ?
Dy1 N1 2.378(3) . ?
Dy1 C10 2.655(3) . ?
Dy1 C6 2.658(3) . ?
Dy1 C8 2.655(3) . ?
Dy1 C20 2.650(3) . ?
Dy1 C19 2.624(4) . ?
Dy1 C9 2.644(3) . ?
Dy1 C16 2.673(3) . ?
Dy1 C17 2.659(4) . ?
Dy1 C18 2.647(4) . ?
Dy1 C7 2.636(3) . ?
I1 C2 2.089(3) . ?
I4 C5 2.071(3) . ?
I3 C4 2.072(3) . ?
I2 C3 2.059(4) . ?
Cl2 C26 1.739(5) . ?
Cl1A C26 1.639(10) . ?
N1 C5 1.368(4) . ?
N1 C2 1.359(4) . ?
C5 C4 1.387(5) . ?
C2 C3 1.384(5) . ?
C10 C6 1.420(5) . ?
C10 C9 1.414(5) . ?
C10 C15 1.498(5) . ?
C6 C11 1.507(5) . ?
C6 C7 1.418(6) . ?
C8 C9 1.421(6) . ?
C8 C7 1.428(6) . ?
C8 C13 1.505(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.508(5) . ?
C20 C19 1.412(5) . ?
C20 C16 1.421(5) . ?
C20 C25 1.511(5) . ?
C19 C18 1.420(5) . ?
C19 C24 1.521(5) . ?
C4 C3 1.415(5) . ?
C9 C14 1.500(5) . ?
C16 C17 1.424(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7 1.498(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.417(5) . ?
C17 C22 1.499(5) . ?
C18 C23 1.505(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl1B 1.710(9) . ?

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 I1 62.12(7) . . ?
N1 Dy1 C10 83.77(10) . . ?
N1 Dy1 C6 91.91(11) . . ?
N1 Dy1 C8 134.92(11) . . ?
N1 Dy1 C20 80.60(11) . . ?
N1 Dy1 C19 97.20(11) . . ?
N1 Dy1 C9 107.69(11) . . ?
N1 Dy1 C16 98.56(10) . . ?
N1 Dy1 C17 128.99(11) . . ?
N1 Dy1 C18 128.09(10) . . ?
N1 Dy1 C7 122.55(11) . . ?
C10 Dy1 I1 102.24(8) . . ?
C10 Dy1 C6 31.02(11) . . ?
C10 Dy1 C8 51.18(12) . . ?
C10 Dy1 C16 177.48(11) . . ?
C10 Dy1 C17 146.86(11) . . ?
C6 Dy1 I1 79.82(8) . . ?
C6 Dy1 C16 147.43(11) . . ?
C6 Dy1 C17 133.33(11) . . ?
C8 Dy1 I1 122.48(8) . . ?
C8 Dy1 C6 51.35(11) . . ?
C8 Dy1 C16 126.52(12) . . ?
C8 Dy1 C17 95.83(12) . . ?
C20 Dy1 I1 91.69(9) . . ?
C20 Dy1 C10 151.13(11) . . ?
C20 Dy1 C6 170.67(11) . . ?
C20 Dy1 C8 137.88(12) . . ?
C20 Dy1 C16 30.96(11) . . ?
C20 Dy1 C17 51.46(11) . . ?
C19 Dy1 I1 122.69(8) . . ?
C19 Dy1 C10 129.67(11) . . ?
C19 Dy1 C6 157.41(11) . . ?
C19 Dy1 C8 109.77(12) . . ?
C19 Dy1 C20 31.04(12) . . ?
C19 Dy1 C9 106.04(11) . . ?
C19 Dy1 C16 51.15(11) . . ?
C19 Dy1 C17 51.49(11) . . ?
C19 Dy1 C18 31.25(11) . . ?
C19 Dy1 C7 137.68(13) . . ?
C9 Dy1 I1 130.70(8) . . ?
C9 Dy1 C10 30.94(11) . . ?
C9 Dy1 C6 51.39(11) . . ?
C9 Dy1 C8 31.10(13) . . ?
C9 Dy1 C20 136.30(12) . . ?
C9 Dy1 C16 147.78(11) . . ?
C9 Dy1 C17 118.53(12) . . ?
C9 Dy1 C18 97.22(11) . . ?
C16 Dy1 I1 78.13(8) . . ?
C17 Dy1 I1 98.80(8) . . ?
C17 Dy1 C16 30.98(11) . . ?
C18 Dy1 I1 127.98(8) . . ?
C18 Dy1 C10 128.02(11) . . ?
C18 Dy1 C6 137.52(11) . . ?
C18 Dy1 C8 86.68(12) . . ?
C18 Dy1 C20 51.41(12) . . ?
C18 Dy1 C16 51.06(11) . . ?
C18 Dy1 C17 30.97(11) . . ?
C7 Dy1 I1 91.18(9) . . ?
C7 Dy1 C10 51.38(11) . . ?
C7 Dy1 C6 31.07(12) . . ?
C7 Dy1 C8 31.31(12) . . ?
C7 Dy1 C20 154.68(12) . . ?
C7 Dy1 C9 51.67(12) . . ?
C7 Dy1 C16 126.20(11) . . ?
C7 Dy1 C17 103.25(12) . . ?
C7 Dy1 C18 108.75(12) . . ?
C2 I1 Dy1 68.18(10) . . ?
C5 N1 Dy1 143.4(2) . . ?
C2 N1 Dy1 110.9(2) . . ?
C2 N1 C5 105.1(3) . . ?
N1 C5 I4 121.9(2) . . ?
N1 C5 C4 110.9(3) . . ?
C4 C5 I4 127.1(3) . . ?
N1 C2 I1 118.6(3) . . ?
N1 C2 C3 112.6(3) . . ?
C3 C2 I1 128.7(3) . . ?
C6 C10 Dy1 74.6(2) . . ?
C6 C10 C15 124.8(4) . . ?
C9 C10 Dy1 74.1(2) . . ?
C9 C10 C6 108.4(3) . . ?
C9 C10 C15 126.4(4) . . ?
C15 C10 Dy1 122.9(2) . . ?
C10 C6 Dy1 74.37(19) . . ?
C10 C6 C11 124.5(4) . . ?
C11 C6 Dy1 125.2(2) . . ?
C7 C6 Dy1 73.63(19) . . ?
C7 C6 C10 107.8(3) . . ?
C7 C6 C11 127.0(3) . . ?
C9 C8 Dy1 74.0(2) . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 C13 126.6(4) . . ?
C7 C8 Dy1 73.6(2) . . ?
C7 C8 C13 124.4(4) . . ?
C13 C8 Dy1 128.2(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.5(2) . . ?
C19 C20 C16 107.7(3) . . ?
C19 C20 C25 126.5(4) . . ?
C16 C20 Dy1 75.41(19) . . ?
C16 C20 C25 125.5(4) . . ?
C25 C20 Dy1 121.9(3) . . ?
C20 C19 Dy1 75.5(2) . . ?
C20 C19 C18 108.5(3) . . ?
C20 C19 C24 126.9(4) . . ?
C18 C19 Dy1 75.3(2) . . ?
C18 C19 C24 124.1(4) . . ?
C24 C19 Dy1 122.6(3) . . ?
C5 C4 I3 127.1(3) . . ?
C5 C4 C3 106.6(3) . . ?
C3 C4 I3 126.2(3) . . ?
C10 C9 Dy1 75.0(2) . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 C14 125.3(4) . . ?
C8 C9 Dy1 74.9(2) . . ?
C8 C9 C14 126.2(4) . . ?
C14 C9 Dy1 122.1(3) . . ?
C2 C3 I2 126.5(3) . . ?
C2 C3 C4 104.7(3) . . ?
C4 C3 I2 128.7(3) . . ?
C21 C16 Dy1 126.7(2) . . ?
C20 C16 Dy1 73.6(2) . . ?
C20 C16 C21 126.2(3) . . ?
C20 C16 C17 108.2(3) . . ?
C17 C16 Dy1 73.98(19) . . ?
C17 C16 C21 124.7(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.0(2) . . ?
C16 C17 C22 125.9(3) . . ?
C18 C17 Dy1 74.0(2) . . ?
C18 C17 C16 107.6(3) . . ?
C18 C17 C22 126.2(3) . . ?
C22 C17 Dy1 122.0(2) . . ?
C19 C18 Dy1 73.5(2) . . ?
C19 C18 C23 124.8(3) . . ?
C17 C18 Dy1 75.0(2) . . ?
C17 C18 C19 108.0(3) . . ?
C17 C18 C23 125.9(3) . . ?
C23 C18 Dy1 127.7(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.30(19) . . ?
C6 C7 C8 108.0(3) . . ?
C6 C7 C12 126.1(4) . . ?
C8 C7 Dy1 75.1(2) . . ?
C8 C7 C12 125.7(4) . . ?
C12 C7 Dy1 120.6(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 107.3 . . ?
Cl2 C26 H26D 107.3 . . ?
Cl2 C26 H26A 108.7 . . ?
Cl2 C26 H26B 108.7 . . ?
Cl1A C26 Cl2 120.3(5) . . ?
Cl1A C26 H26C 107.3 . . ?
Cl1A C26 H26D 107.3 . . ?
Cl1A C26 H26A 95.8 . . ?
Cl1A C26 H26B 114.2 . . ?
Cl1A C26 Cl1B 12.9(5) . . ?
H26C C26 H26D 106.9 . . ?
H26C C26 H26A 13.4 . . ?
H26C C26 H26B 96.2 . . ?
H26D C26 H26A 117.9 . . ?
H26D C26 H26B 11.1 . . ?
H26A C26 H26B 107.6 . . ?
Cl1B C26 Cl2 114.1(4) . . ?
Cl1B C26 H26C 120.1 . . ?
Cl1B C26 H26D 100.2 . . ?
Cl1B C26 H26A 108.7 . . ?
Cl1B C26 H26B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 9.5(5) . . . . ?
Dy1 N1 C5 C4 -169.4(3) . . . . ?
Dy1 N1 C2 I1 -4.8(3) . . . . ?
Dy1 N1 C2 C3 173.0(2) . . . . ?
Dy1 C10 C6 C11 122.2(3) . . . . ?
Dy1 C10 C6 C7 -66.6(2) . . . . ?
Dy1 C10 C9 C8 68.2(2) . . . . ?
Dy1 C10 C9 C14 -119.0(4) . . . . ?
Dy1 C6 C7 C8 -68.6(2) . . . . ?
Dy1 C6 C7 C12 117.4(4) . . . . ?
Dy1 C8 C9 C10 -68.2(2) . . . . ?
Dy1 C8 C9 C14 119.0(4) . . . . ?
Dy1 C8 C7 C6 68.7(2) . . . . ?
Dy1 C8 C7 C12 -117.3(4) . . . . ?
Dy1 C20 C19 C18 -68.7(2) . . . . ?
Dy1 C20 C19 C24 120.1(4) . . . . ?
Dy1 C20 C16 C21 -123.8(4) . . . . ?
Dy1 C20 C16 C17 66.5(2) . . . . ?
Dy1 C19 C18 C17 -67.6(2) . . . . ?
Dy1 C19 C18 C23 124.8(4) . . . . ?
Dy1 C16 C17 C18 67.5(2) . . . . ?
Dy1 C16 C17 C22 -118.9(4) . . . . ?
Dy1 C17 C18 C19 66.6(2) . . . . ?
Dy1 C17 C18 C23 -126.0(4) . . . . ?
I1 C2 C3 I2 -4.5(5) . . . . ?
I1 C2 C3 C4 177.9(3) . . . . ?
I4 C5 C4 I3 0.5(5) . . . . ?
I4 C5 C4 C3 -178.7(3) . . . . ?
I3 C4 C3 I2 2.9(5) . . . . ?
I3 C4 C3 C2 -179.6(3) . . . . ?
N1 C5 C4 I3 179.4(2) . . . . ?
N1 C5 C4 C3 0.1(4) . . . . ?
N1 C2 C3 I2 178.0(2) . . . . ?
N1 C2 C3 C4 0.4(4) . . . . ?
C5 N1 C2 I1 -178.1(2) . . . . ?
C5 N1 C2 C3 -0.4(4) . . . . ?
C5 C4 C3 I2 -177.9(3) . . . . ?
C5 C4 C3 C2 -0.3(4) . . . . ?
C2 N1 C5 I4 179.0(2) . . . . ?
C2 N1 C5 C4 0.1(4) . . . . ?
C10 C6 C7 Dy1 67.1(2) . . . . ?
C10 C6 C7 C8 -1.5(4) . . . . ?
C10 C6 C7 C12 -175.5(3) . . . . ?
C6 C10 C9 Dy1 -67.3(2) . . . . ?
C6 C10 C9 C8 0.9(4) . . . . ?
C6 C10 C9 C14 173.7(3) . . . . ?
C21 C16 C17 Dy1 123.9(3) . . . . ?
C21 C16 C17 C18 -168.7(3) . . . . ?
C21 C16 C17 C22 5.0(6) . . . . ?
C20 C19 C18 Dy1 68.9(3) . . . . ?
C20 C19 C18 C17 1.2(4) . . . . ?
C20 C19 C18 C23 -166.3(3) . . . . ?
C20 C16 C17 Dy1 -66.2(2) . . . . ?
C20 C16 C17 C18 1.2(4) . . . . ?
C20 C16 C17 C22 174.9(3) . . . . ?
C19 C20 C16 Dy1 -66.9(3) . . . . ?
C19 C20 C16 C21 169.2(3) . . . . ?
C19 C20 C16 C17 -0.5(4) . . . . ?
C9 C10 C6 Dy1 67.0(2) . . . . ?
C9 C10 C6 C11 -170.8(3) . . . . ?
C9 C10 C6 C7 0.4(4) . . . . ?
C9 C8 C7 Dy1 -66.7(2) . . . . ?
C9 C8 C7 C6 2.0(4) . . . . ?
C9 C8 C7 C12 176.0(3) . . . . ?
C16 C20 C19 Dy1 68.3(2) . . . . ?
C16 C20 C19 C18 -0.5(4) . . . . ?
C16 C20 C19 C24 -171.7(4) . . . . ?
C16 C17 C18 Dy1 -68.1(2) . . . . ?
C16 C17 C18 C19 -1.5(4) . . . . ?
C16 C17 C18 C23 165.9(3) . . . . ?
C25 C20 C19 Dy1 -117.7(4) . . . . ?
C25 C20 C19 C18 173.6(3) . . . . ?
C25 C20 C19 C24 2.3(6) . . . . ?
C25 C20 C16 Dy1 119.0(4) . . . . ?
C25 C20 C16 C21 -4.8(6) . . . . ?
C25 C20 C16 C17 -174.6(3) . . . . ?
C15 C10 C6 Dy1 -119.7(3) . . . . ?
C15 C10 C6 C11 2.6(6) . . . . ?
C15 C10 C6 C7 173.7(3) . . . . ?
C15 C10 C9 Dy1 119.5(4) . . . . ?
C15 C10 C9 C8 -172.3(3) . . . . ?
C15 C10 C9 C14 0.5(6) . . . . ?
C11 C6 C7 Dy1 -122.0(4) . . . . ?
C11 C6 C7 C8 169.4(3) . . . . ?
C11 C6 C7 C12 -4.6(6) . . . . ?
C22 C17 C18 Dy1 118.2(4) . . . . ?
C22 C17 C18 C19 -175.2(3) . . . . ?
C22 C17 C18 C23 -7.8(6) . . . . ?
C7 C8 C9 Dy1 66.4(2) . . . . ?
C7 C8 C9 C10 -1.8(4) . . . . ?
C7 C8 C9 C14 -174.5(4) . . . . ?
C13 C8 C9 Dy1 -126.1(4) . . . . ?
C13 C8 C9 C10 165.7(4) . . . . ?
C13 C8 C9 C14 -7.0(6) . . . . ?
C13 C8 C7 Dy1 125.4(4) . . . . ?
C13 C8 C7 C6 -165.8(4) . . . . ?
C13 C8 C7 C12 8.2(6) . . . . ?
C24 C19 C18 Dy1 -119.6(4) . . . . ?
C24 C19 C18 C17 172.7(3) . . . . ?
C24 C19 C18 C23 5.2(6) . . . . ?

_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 2.504
_oxdiff_exptl_absorpt_empirical_full_min 0.682
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP110K
# Added during the CSD deposition process: Monday 22 April 2024 11:32 PM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2350209'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_Cpstar2DyTIP110K    
;
PROBLEM: Check Calcd Positive Resid. Density on       Dy1       1.62 eA-3
RESPONSE: We have done our best to reduce the absdorption error in this data and  the residual electron density is due to ripples from the absoption of the Dy and I atoms.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.31657(18)
_cell_length_b                   14.2556(2)
_cell_length_c                   21.2459(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.4755(17)
_cell_angle_gamma                90
_cell_volume                     3062.15(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22031
_cell_measurement_temperature    110.01(10)
_cell_measurement_theta_max      31.6560
_cell_measurement_theta_min      2.8550
_shelx_estimated_absorpt_T_max   0.525
_shelx_estimated_absorpt_T_min   0.202
_exptl_absorpt_coefficient_mu    6.662
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 1 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-6 7 -22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0009 -0.9997 0.0094 -0.0783 -0.0142 0.0325
-1.0005 1.0022 0.0079 0.0038 0.0040 0.0859
1.0009 0.9997 -0.0094 0.0783 0.0142 -0.0325
1.0005 -1.0022 -0.0079 -0.0038 -0.0040 -0.0859
-0.0017 -0.0006 -0.9990 -0.0100 0.0322 0.0044
0.0017 0.0006 0.9990 0.0100 -0.0322 -0.0044
-0.9971 1.0034 2.0059 0.0239 -0.0605 0.0770
0.9971 -1.0034 -2.0059 -0.0239 0.0605 -0.0770
1.0021 -1.0016 0.9911 0.0063 -0.0363 -0.0903
0.0036 1.0022 1.9972 0.0612 -0.0554 0.0178
2.0028 -1.0028 0.9825 0.0435 -0.0312 -0.1495
-0.0031 0.9997 -1.9987 0.0210 0.0736 0.0356
-1.0040 -0.0000 -1.9893 -0.0574 0.0594 0.0681
-0.9973 0.0025 2.0066 -0.0172 -0.0696 0.0503
-5.7941 7.2662 -22.3628 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37662
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.735
_diffrn_reflns_theta_min         2.470
_diffrn_ambient_temperature      110.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0373890000
_diffrn_orient_matrix_UB_12      0.0410200000
_diffrn_orient_matrix_UB_13      0.0099705000
_diffrn_orient_matrix_UB_21      0.0047967000
_diffrn_orient_matrix_UB_22      0.0090581000
_diffrn_orient_matrix_UB_23      -0.0322936000
_diffrn_orient_matrix_UB_31      -0.0591347000
_diffrn_orient_matrix_UB_32      0.0266728000
_diffrn_orient_matrix_UB_33      -0.0043660000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7451
_reflns_number_total             8713
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0770
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80546(2) 0.71281(2) 0.33983(2) 0.01230(5) Uani 1 1 d . . . . .
I1 I 0.52578(2) 0.61181(2) 0.28355(2) 0.01686(6) Uani 1 1 d . . . . .
I4 I 0.81912(2) 0.93973(2) 0.20170(2) 0.01942(6) Uani 1 1 d . . . . .
I3 I 0.48103(2) 0.93363(2) 0.08134(2) 0.01969(6) Uani 1 1 d . . . . .
I2 I 0.29087(2) 0.71622(2) 0.13177(2) 0.02673(7) Uani 1 1 d . . . . .
Cl2 Cl 0.61097(11) 0.63023(8) 0.07991(5) 0.0329(2) Uani 1 1 d . . . . .
Cl1A Cl 0.6868(9) 0.4452(5) 0.0385(4) 0.080(2) Uani 0.5 1 d . U P A 1
N1 N 0.6766(3) 0.77255(19) 0.24270(14) 0.0149(6) Uani 1 1 d . . . . .
C5 C 0.6669(3) 0.8438(2) 0.19892(17) 0.0149(6) Uani 1 1 d . . . . .
C2 C 0.5596(3) 0.7254(2) 0.22701(17) 0.0155(7) Uani 1 1 d . . . . .
C10 C 0.9581(3) 0.6478(2) 0.26277(17) 0.0157(7) Uani 1 1 d . . . . .
C6 C 0.8864(3) 0.5688(2) 0.27832(17) 0.0151(7) Uani 1 1 d . . . . .
C8 C 1.0300(3) 0.6176(3) 0.37000(18) 0.0204(7) Uani 1 1 d . . . . .
C21 C 0.5183(4) 0.7406(3) 0.4240(2) 0.0227(8) Uani 1 1 d . . . . .
H21A H 0.456290 0.760396 0.385110 0.034 Uiso 1 1 calc R U . . .
H21B H 0.491706 0.768040 0.461767 0.034 Uiso 1 1 calc R U . . .
H21C H 0.517525 0.672031 0.427208 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6872(4) 0.8540(2) 0.38690(17) 0.0171(7) Uani 1 1 d . . . . .
C19 C 0.8255(4) 0.8701(2) 0.40585(17) 0.0180(7) Uani 1 1 d . . . . .
C4 C 0.5457(3) 0.8418(2) 0.15651(17) 0.0158(6) Uani 1 1 d . . . . .
C9 C 1.0455(3) 0.6780(2) 0.31944(19) 0.0193(7) Uani 1 1 d . . . . .
C3 C 0.4757(3) 0.7646(2) 0.17497(18) 0.0167(7) Uani 1 1 d . . . . .
C16 C 0.6563(3) 0.7735(2) 0.42065(17) 0.0152(7) Uani 1 1 d . . . . .
C25 C 0.5885(4) 0.9167(3) 0.3442(2) 0.0283(9) Uani 1 1 d . . . . .
H25A H 0.634804 0.955792 0.317765 0.042 Uiso 1 1 calc R U . . .
H25B H 0.544400 0.956936 0.370857 0.042 Uiso 1 1 calc R U . . .
H25C H 0.522527 0.877900 0.316275 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9518(4) 0.6837(3) 0.19577(19) 0.0264(8) Uani 1 1 d . . . . .
H15A H 0.859182 0.693074 0.174735 0.040 Uiso 1 1 calc R U . . .
H15B H 0.992805 0.638032 0.171322 0.040 Uiso 1 1 calc R U . . .
H15C H 0.999242 0.743517 0.197533 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8872(4) 0.4697(3) 0.3813(2) 0.0305(9) Uani 1 1 d . . . . .
H12A H 0.889135 0.488697 0.425837 0.046 Uiso 1 1 calc R U . . .
H12B H 0.947081 0.416431 0.380817 0.046 Uiso 1 1 calc R U . . .
H12C H 0.796990 0.451225 0.361089 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7990(4) 0.5077(3) 0.2299(2) 0.0277(9) Uani 1 1 d . . . . .
H11A H 0.752759 0.462427 0.252253 0.042 Uiso 1 1 calc R U . . .
H11B H 0.853212 0.474035 0.204269 0.042 Uiso 1 1 calc R U . . .
H11C H 0.734147 0.546828 0.201586 0.042 Uiso 1 1 calc R U . . .
C14 C 1.1481(4) 0.7540(3) 0.3222(2) 0.0326(10) Uani 1 1 d . . . . .
H14A H 1.111765 0.805256 0.293257 0.049 Uiso 1 1 calc R U . . .
H14B H 1.226532 0.728243 0.308903 0.049 Uiso 1 1 calc R U . . .
H14C H 1.172685 0.777918 0.366201 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7747(3) 0.7392(2) 0.45993(17) 0.0156(6) Uani 1 1 d . . . . .
C18 C 0.8793(3) 0.8000(2) 0.45132(17) 0.0163(7) Uani 1 1 d . . . . .
C22 C 0.7846(4) 0.6605(3) 0.50690(19) 0.0244(8) Uani 1 1 d . . . . .
H22A H 0.725142 0.609637 0.488358 0.037 Uiso 1 1 calc R U . . .
H22B H 0.759467 0.682814 0.546410 0.037 Uiso 1 1 calc R U . . .
H22C H 0.875804 0.637175 0.516771 0.037 Uiso 1 1 calc R U . . .
C7 C 0.9306(4) 0.5503(2) 0.34495(19) 0.0199(7) Uani 1 1 d . . . . .
C23 C 1.0144(4) 0.8036(3) 0.4929(2) 0.0258(8) Uani 1 1 d . . . . .
H23A H 1.034743 0.743033 0.514498 0.039 Uiso 1 1 calc R U . . .
H23B H 1.017328 0.853072 0.525208 0.039 Uiso 1 1 calc R U . . .
H23C H 1.079779 0.817001 0.466397 0.039 Uiso 1 1 calc R U . . .
C13 C 1.1203(5) 0.6090(3) 0.4344(2) 0.0365(11) Uani 1 1 d . . . . .
H13A H 1.172638 0.666508 0.443747 0.055 Uiso 1 1 calc R U . . .
H13B H 1.179682 0.555425 0.434077 0.055 Uiso 1 1 calc R U . . .
H13C H 1.067603 0.599417 0.467497 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9022(4) 0.9539(3) 0.3895(2) 0.0267(8) Uani 1 1 d . . . . .
H24A H 0.983520 0.932535 0.376761 0.040 Uiso 1 1 calc R U . . .
H24B H 0.924630 0.994924 0.427072 0.040 Uiso 1 1 calc R U . . .
H24C H 0.848002 0.988682 0.353893 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7072(9) 0.5598(3) 0.0405(4) 0.077(3) Uani 1 1 d . . . . .
H26C H 0.693562 0.581812 -0.004521 0.092 Uiso 0.5 1 calc R U P A 1
H26D H 0.800905 0.572132 0.060179 0.092 Uiso 0.5 1 calc R U P A 1
H26A H 0.679922 0.570209 -0.006334 0.092 Uiso 0.5 1 calc R U P A -1
H26B H 0.800763 0.579329 0.053460 0.092 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.6958(8) 0.4422(5) 0.0559(3) 0.0372(12) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2334(3) . ?
Dy1 N1 2.379(3) . ?
Dy1 C10 2.655(3) . ?
Dy1 C6 2.656(3) . ?
Dy1 C8 2.650(3) . ?
Dy1 C20 2.651(3) . ?
Dy1 C19 2.631(3) . ?
Dy1 C9 2.644(3) . ?
Dy1 C16 2.668(3) . ?
Dy1 C17 2.660(3) . ?
Dy1 C18 2.649(3) . ?
Dy1 C7 2.644(3) . ?
I1 C2 2.087(3) . ?
I4 C5 2.074(3) . ?
I3 C4 2.070(3) . ?
I2 C3 2.063(3) . ?
Cl2 C26 1.739(5) . ?
Cl1A C26 1.646(9) . ?
N1 C5 1.368(4) . ?
N1 C2 1.363(4) . ?
C5 C4 1.388(5) . ?
C2 C3 1.380(5) . ?
C10 C6 1.421(5) . ?
C10 C9 1.420(5) . ?
C10 C15 1.502(5) . ?
C6 C11 1.504(5) . ?
C6 C7 1.423(5) . ?
C8 C9 1.410(5) . ?
C8 C7 1.428(5) . ?
C8 C13 1.500(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.514(5) . ?
C20 C19 1.422(5) . ?
C20 C16 1.422(5) . ?
C20 C25 1.513(5) . ?
C19 C18 1.424(5) . ?
C19 C24 1.511(5) . ?
C4 C3 1.414(5) . ?
C9 C14 1.508(5) . ?
C16 C17 1.422(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7 1.502(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.423(5) . ?
C17 C22 1.492(5) . ?
C18 C23 1.496(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl1B 1.717(8) . ?

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 I1 62.30(7) . . ?
N1 Dy1 C10 83.56(10) . . ?
N1 Dy1 C6 91.49(10) . . ?
N1 Dy1 C8 134.72(11) . . ?
N1 Dy1 C20 80.54(10) . . ?
N1 Dy1 C19 97.38(10) . . ?
N1 Dy1 C9 107.75(11) . . ?
N1 Dy1 C16 98.50(10) . . ?
N1 Dy1 C17 128.95(10) . . ?
N1 Dy1 C18 128.27(10) . . ?
N1 Dy1 C7 122.24(11) . . ?
C10 Dy1 I1 102.22(8) . . ?
C10 Dy1 C6 31.05(10) . . ?
C10 Dy1 C16 177.83(10) . . ?
C10 Dy1 C17 147.11(11) . . ?
C6 Dy1 I1 79.55(7) . . ?
C6 Dy1 C16 147.74(10) . . ?
C6 Dy1 C17 133.69(11) . . ?
C8 Dy1 I1 122.28(8) . . ?
C8 Dy1 C10 51.18(11) . . ?
C8 Dy1 C6 51.55(11) . . ?
C8 Dy1 C20 138.00(11) . . ?
C8 Dy1 C16 126.78(11) . . ?
C8 Dy1 C17 96.08(11) . . ?
C20 Dy1 I1 91.94(8) . . ?
C20 Dy1 C10 150.70(11) . . ?
C20 Dy1 C6 170.40(11) . . ?
C20 Dy1 C16 31.02(10) . . ?
C20 Dy1 C17 51.60(11) . . ?
C19 Dy1 I1 123.12(8) . . ?
C19 Dy1 C10 129.28(11) . . ?
C19 Dy1 C6 157.21(11) . . ?
C19 Dy1 C8 109.57(11) . . ?
C19 Dy1 C20 31.24(11) . . ?
C19 Dy1 C9 105.68(11) . . ?
C19 Dy1 C16 51.29(11) . . ?
C19 Dy1 C17 51.66(11) . . ?
C19 Dy1 C18 31.29(11) . . ?
C19 Dy1 C7 137.64(12) . . ?
C9 Dy1 I1 130.67(8) . . ?
C9 Dy1 C10 31.08(11) . . ?
C9 Dy1 C6 51.54(10) . . ?
C9 Dy1 C8 30.89(12) . . ?
C9 Dy1 C20 136.11(11) . . ?
C9 Dy1 C16 147.69(11) . . ?
C9 Dy1 C17 118.56(11) . . ?
C9 Dy1 C18 97.03(11) . . ?
C16 Dy1 I1 78.23(8) . . ?
C17 Dy1 I1 98.61(7) . . ?
C17 Dy1 C16 30.96(10) . . ?
C18 Dy1 I1 128.04(8) . . ?
C18 Dy1 C10 127.95(11) . . ?
C18 Dy1 C6 137.72(11) . . ?
C18 Dy1 C8 86.67(11) . . ?
C18 Dy1 C20 51.58(11) . . ?
C18 Dy1 C16 51.12(11) . . ?
C18 Dy1 C17 31.10(10) . . ?
C7 Dy1 I1 91.00(8) . . ?
C7 Dy1 C10 51.28(11) . . ?
C7 Dy1 C6 31.15(11) . . ?
C7 Dy1 C8 31.29(12) . . ?
C7 Dy1 C20 155.17(11) . . ?
C7 Dy1 C9 51.46(11) . . ?
C7 Dy1 C16 126.68(11) . . ?
C7 Dy1 C17 103.60(11) . . ?
C7 Dy1 C18 108.85(12) . . ?
C2 I1 Dy1 68.16(10) . . ?
C5 N1 Dy1 144.0(2) . . ?
C2 N1 Dy1 110.5(2) . . ?
C2 N1 C5 105.0(3) . . ?
N1 C5 I4 121.2(2) . . ?
N1 C5 C4 111.1(3) . . ?
C4 C5 I4 127.7(3) . . ?
N1 C2 I1 118.9(2) . . ?
N1 C2 C3 112.4(3) . . ?
C3 C2 I1 128.7(3) . . ?
C6 C10 Dy1 74.50(19) . . ?
C6 C10 C15 124.3(3) . . ?
C9 C10 Dy1 74.04(19) . . ?
C9 C10 C6 108.4(3) . . ?
C9 C10 C15 126.9(3) . . ?
C15 C10 Dy1 123.1(2) . . ?
C10 C6 Dy1 74.45(18) . . ?
C10 C6 C11 124.7(3) . . ?
C10 C6 C7 107.4(3) . . ?
C11 C6 Dy1 125.5(2) . . ?
C7 C6 Dy1 73.97(19) . . ?
C7 C6 C11 127.1(3) . . ?
C9 C8 Dy1 74.30(19) . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 C13 127.0(4) . . ?
C7 C8 Dy1 74.10(19) . . ?
C7 C8 C13 123.7(4) . . ?
C13 C8 Dy1 128.1(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.61(19) . . ?
C19 C20 C25 126.3(3) . . ?
C16 C20 Dy1 75.15(18) . . ?
C16 C20 C19 107.5(3) . . ?
C16 C20 C25 126.0(3) . . ?
C25 C20 Dy1 121.8(2) . . ?
C20 C19 Dy1 75.15(19) . . ?
C20 C19 C18 108.2(3) . . ?
C20 C19 C24 127.1(3) . . ?
C18 C19 Dy1 75.05(19) . . ?
C18 C19 C24 124.1(3) . . ?
C24 C19 Dy1 122.7(2) . . ?
C5 C4 I3 126.7(2) . . ?
C5 C4 C3 106.3(3) . . ?
C3 C4 I3 127.0(3) . . ?
C10 C9 Dy1 74.88(19) . . ?
C10 C9 C14 125.0(4) . . ?
C8 C9 Dy1 74.8(2) . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 C14 126.5(4) . . ?
C14 C9 Dy1 122.2(2) . . ?
C2 C3 I2 126.8(3) . . ?
C2 C3 C4 105.3(3) . . ?
C4 C3 I2 127.9(3) . . ?
C21 C16 Dy1 126.7(2) . . ?
C20 C16 Dy1 73.83(19) . . ?
C20 C16 C21 125.5(3) . . ?
C20 C16 C17 108.7(3) . . ?
C17 C16 Dy1 74.21(19) . . ?
C17 C16 C21 124.9(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 74.83(19) . . ?
C16 C17 C18 107.5(3) . . ?
C16 C17 C22 126.0(3) . . ?
C18 C17 Dy1 74.02(19) . . ?
C18 C17 C22 126.2(3) . . ?
C22 C17 Dy1 122.0(2) . . ?
C19 C18 Dy1 73.7(2) . . ?
C19 C18 C23 124.6(3) . . ?
C17 C18 Dy1 74.88(19) . . ?
C17 C18 C19 108.1(3) . . ?
C17 C18 C23 125.9(3) . . ?
C23 C18 Dy1 127.8(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 74.88(18) . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 C12 125.8(4) . . ?
C8 C7 Dy1 74.61(19) . . ?
C8 C7 C12 126.0(4) . . ?
C12 C7 Dy1 119.9(2) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 107.3 . . ?
Cl2 C26 H26D 107.3 . . ?
Cl2 C26 H26A 108.8 . . ?
Cl2 C26 H26B 108.8 . . ?
Cl1A C26 Cl2 120.2(5) . . ?
Cl1A C26 H26C 107.3 . . ?
Cl1A C26 H26D 107.3 . . ?
Cl1A C26 H26A 96.5 . . ?
Cl1A C26 H26B 113.5 . . ?
Cl1A C26 Cl1B 12.3(4) . . ?
H26C C26 H26D 106.9 . . ?
H26C C26 H26A 12.5 . . ?
H26C C26 H26B 97.0 . . ?
H26D C26 H26A 117.1 . . ?
H26D C26 H26B 10.2 . . ?
H26A C26 H26B 107.7 . . ?
Cl1B C26 Cl2 113.9(4) . . ?
Cl1B C26 H26C 119.5 . . ?
Cl1B C26 H26D 101.0 . . ?
Cl1B C26 H26A 108.8 . . ?
Cl1B C26 H26B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 9.4(5) . . . . ?
Dy1 N1 C5 C4 -169.5(3) . . . . ?
Dy1 N1 C2 I1 -4.3(3) . . . . ?
Dy1 N1 C2 C3 173.2(2) . . . . ?
Dy1 C10 C6 C11 122.7(3) . . . . ?
Dy1 C10 C6 C7 -67.2(2) . . . . ?
Dy1 C10 C9 C8 68.0(2) . . . . ?
Dy1 C10 C9 C14 -118.9(3) . . . . ?
Dy1 C6 C7 C8 -67.8(2) . . . . ?
Dy1 C6 C7 C12 116.2(3) . . . . ?
Dy1 C8 C9 C10 -68.1(2) . . . . ?
Dy1 C8 C9 C14 119.0(4) . . . . ?
Dy1 C8 C7 C6 68.0(2) . . . . ?
Dy1 C8 C7 C12 -116.1(4) . . . . ?
Dy1 C20 C19 C18 -68.4(2) . . . . ?
Dy1 C20 C19 C24 120.0(4) . . . . ?
Dy1 C20 C16 C21 -123.9(3) . . . . ?
Dy1 C20 C16 C17 66.6(2) . . . . ?
Dy1 C19 C18 C17 -67.5(2) . . . . ?
Dy1 C19 C18 C23 125.0(3) . . . . ?
Dy1 C16 C17 C18 67.4(2) . . . . ?
Dy1 C16 C17 C22 -118.8(3) . . . . ?
Dy1 C17 C18 C19 66.7(2) . . . . ?
Dy1 C17 C18 C23 -126.0(3) . . . . ?
I1 C2 C3 I2 -4.8(5) . . . . ?
I1 C2 C3 C4 177.6(2) . . . . ?
I4 C5 C4 I3 1.2(5) . . . . ?
I4 C5 C4 C3 -178.8(2) . . . . ?
I3 C4 C3 I2 2.2(5) . . . . ?
I3 C4 C3 C2 179.8(2) . . . . ?
N1 C5 C4 I3 180.0(2) . . . . ?
N1 C5 C4 C3 0.0(4) . . . . ?
N1 C2 C3 I2 178.0(2) . . . . ?
N1 C2 C3 C4 0.3(4) . . . . ?
C5 N1 C2 I1 -177.8(2) . . . . ?
C5 N1 C2 C3 -0.3(4) . . . . ?
C5 C4 C3 I2 -177.8(3) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C2 N1 C5 I4 179.1(2) . . . . ?
C2 N1 C5 C4 0.2(4) . . . . ?
C10 C6 C7 Dy1 67.5(2) . . . . ?
C10 C6 C7 C8 -0.3(4) . . . . ?
C10 C6 C7 C12 -176.3(3) . . . . ?
C6 C10 C9 Dy1 -67.2(2) . . . . ?
C6 C10 C9 C8 0.8(4) . . . . ?
C6 C10 C9 C14 173.9(3) . . . . ?
C21 C16 C17 Dy1 124.0(3) . . . . ?
C21 C16 C17 C18 -168.6(3) . . . . ?
C21 C16 C17 C22 5.3(5) . . . . ?
C20 C19 C18 Dy1 68.5(2) . . . . ?
C20 C19 C18 C17 0.9(4) . . . . ?
C20 C19 C18 C23 -166.5(3) . . . . ?
C20 C16 C17 Dy1 -66.3(2) . . . . ?
C20 C16 C17 C18 1.1(4) . . . . ?
C20 C16 C17 C22 174.9(3) . . . . ?
C19 C20 C16 Dy1 -67.1(2) . . . . ?
C19 C20 C16 C21 169.0(3) . . . . ?
C19 C20 C16 C17 -0.5(4) . . . . ?
C9 C10 C6 Dy1 66.9(2) . . . . ?
C9 C10 C6 C11 -170.5(3) . . . . ?
C9 C10 C6 C7 -0.3(4) . . . . ?
C9 C8 C7 Dy1 -67.2(2) . . . . ?
C9 C8 C7 C6 0.9(4) . . . . ?
C9 C8 C7 C12 176.8(3) . . . . ?
C16 C20 C19 Dy1 68.1(2) . . . . ?
C16 C20 C19 C18 -0.3(4) . . . . ?
C16 C20 C19 C24 -171.8(3) . . . . ?
C16 C17 C18 Dy1 -67.9(2) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C16 C17 C18 C23 166.0(3) . . . . ?
C25 C20 C19 Dy1 -117.8(3) . . . . ?
C25 C20 C19 C18 173.8(3) . . . . ?
C25 C20 C19 C24 2.3(6) . . . . ?
C25 C20 C16 Dy1 118.8(3) . . . . ?
C25 C20 C16 C21 -5.1(6) . . . . ?
C25 C20 C16 C17 -174.6(3) . . . . ?
C15 C10 C6 Dy1 -119.8(3) . . . . ?
C15 C10 C6 C11 2.9(5) . . . . ?
C15 C10 C6 C7 173.1(3) . . . . ?
C15 C10 C9 Dy1 119.7(3) . . . . ?
C15 C10 C9 C8 -172.3(3) . . . . ?
C15 C10 C9 C14 0.7(6) . . . . ?
C11 C6 C7 Dy1 -122.7(4) . . . . ?
C11 C6 C7 C8 169.5(3) . . . . ?
C11 C6 C7 C12 -6.4(6) . . . . ?
C22 C17 C18 Dy1 118.2(3) . . . . ?
C22 C17 C18 C19 -175.1(3) . . . . ?
C22 C17 C18 C23 -7.8(6) . . . . ?
C7 C8 C9 Dy1 67.0(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C7 C8 C9 C14 -174.0(3) . . . . ?
C13 C8 C9 Dy1 -126.2(4) . . . . ?
C13 C8 C9 C10 165.7(3) . . . . ?
C13 C8 C9 C14 -7.2(6) . . . . ?
C13 C8 C7 Dy1 125.5(4) . . . . ?
C13 C8 C7 C6 -166.4(3) . . . . ?
C13 C8 C7 C12 9.5(6) . . . . ?
C24 C19 C18 Dy1 -119.6(3) . . . . ?
C24 C19 C18 C17 172.8(3) . . . . ?
C24 C19 C18 C23 5.4(5) . . . . ?

_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 2.387
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP120K
_database_code_depnum_ccdc_archive 'CCDC 2350204'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.32380(19)
_cell_length_b                   14.2662(2)
_cell_length_c                   21.2517(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.5232(18)
_cell_angle_gamma                90
_cell_volume                     3066.90(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21638
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      31.6760
_cell_measurement_theta_min      2.8520
_shelx_estimated_absorpt_T_max   0.526
_shelx_estimated_absorpt_T_min   0.202
_exptl_absorpt_coefficient_mu    6.652
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 1 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-6 7 -22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0013 -1.0020 0.0175 -0.0783 -0.0142 0.0325
-1.0022 1.0015 0.0143 0.0038 0.0040 0.0859
1.0013 1.0020 -0.0175 0.0783 0.0142 -0.0325
1.0022 -1.0015 -0.0143 -0.0038 -0.0040 -0.0859
-0.0030 -0.0012 -0.9986 -0.0100 0.0322 0.0044
0.0030 0.0012 0.9986 0.0100 -0.0322 -0.0044
-0.9962 1.0038 2.0116 0.0239 -0.0605 0.0770
0.9962 -1.0038 -2.0116 -0.0239 0.0605 -0.0770
1.0052 -1.0003 0.9843 0.0063 -0.0363 -0.0903
0.0055 1.0041 1.9957 0.0612 -0.0554 0.0178
2.0069 -1.0001 0.9684 0.0435 -0.0312 -0.1495
-0.0064 0.9994 -1.9988 0.0210 0.0736 0.0356
-1.0077 -0.0026 -1.9814 -0.0574 0.0594 0.0681
-0.9958 0.0021 2.0132 -0.0172 -0.0696 0.0503
-5.8346 7.2511 -22.3188 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37712
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.709
_diffrn_reflns_theta_min         2.468
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.8381
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0373591000
_diffrn_orient_matrix_UB_12      0.0410203000
_diffrn_orient_matrix_UB_13      0.0099024000
_diffrn_orient_matrix_UB_21      0.0045435000
_diffrn_orient_matrix_UB_22      0.0090273000
_diffrn_orient_matrix_UB_23      -0.0323159000
_diffrn_orient_matrix_UB_31      -0.0591410000
_diffrn_orient_matrix_UB_32      0.0266085000
_diffrn_orient_matrix_UB_33      -0.0043046000
_diffrn_oxdiff_digest_frames     
;
012a95a050068a5cc01f5e11cd474fbae500740d297
;
_diffrn_oxdiff_digest_hkl        
;
010ee5f9fc0855a1e4974468fe401d5d03dd61
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7391
_reflns_number_total             8716
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8716
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.040
_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)+(0.0318P)²+1.1150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80536(2) 0.71305(2) 0.33976(2) 0.01360(5) Uani 1 1 d . . . . .
I1 I 0.52574(2) 0.61222(2) 0.28328(2) 0.01862(6) Uani 1 1 d . . . . .
I4 I 0.81931(2) 0.93971(2) 0.20152(2) 0.02150(6) Uani 1 1 d . . . . .
I3 I 0.48136(2) 0.93404(2) 0.08134(2) 0.02179(6) Uani 1 1 d . . . . .
I2 I 0.29106(2) 0.71685(2) 0.13165(2) 0.02942(7) Uani 1 1 d . . . . .
Cl2 Cl 0.61061(11) 0.62975(8) 0.07989(5) 0.0361(2) Uani 1 1 d . . . . .
Cl1A Cl 0.6865(9) 0.4452(6) 0.0378(4) 0.082(2) Uani 0.5 1 d . U P A 1
N1 N 0.6765(3) 0.77282(18) 0.24257(14) 0.0158(5) Uani 1 1 d . . . . .
C5 C 0.6674(3) 0.8439(2) 0.19884(17) 0.0163(6) Uani 1 1 d . . . . .
C2 C 0.5596(3) 0.7259(2) 0.22677(17) 0.0169(6) Uani 1 1 d . . . . .
C10 C 0.9581(3) 0.6477(2) 0.26291(16) 0.0172(7) Uani 1 1 d . . . . .
C6 C 0.8873(3) 0.5693(2) 0.27864(18) 0.0176(7) Uani 1 1 d . . . . .
C8 C 1.0299(3) 0.6180(2) 0.37036(18) 0.0225(7) Uani 1 1 d . . . . .
C21 C 0.5188(3) 0.7398(3) 0.42416(19) 0.0251(8) Uani 1 1 d . . . . .
H21A H 0.456306 0.758262 0.385106 0.038 Uiso 1 1 calc R U . . .
H21B H 0.491813 0.767799 0.461654 0.038 Uiso 1 1 calc R U . . .
H21C H 0.519551 0.671396 0.428176 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6868(4) 0.8542(2) 0.38685(17) 0.0198(7) Uani 1 1 d . . . . .
C19 C 0.8245(4) 0.8703(2) 0.40543(17) 0.0199(7) Uani 1 1 d . . . . .
C4 C 0.5467(3) 0.8424(2) 0.15624(17) 0.0173(6) Uani 1 1 d . . . . .
C9 C 1.0451(3) 0.6782(2) 0.31940(19) 0.0214(7) Uani 1 1 d . . . . .
C3 C 0.4758(3) 0.7654(2) 0.17497(17) 0.0190(7) Uani 1 1 d . . . . .
C16 C 0.6556(3) 0.7738(2) 0.42038(17) 0.0173(7) Uani 1 1 d . . . . .
C25 C 0.5881(4) 0.9165(3) 0.3441(2) 0.0296(9) Uani 1 1 d . . . . .
H25A H 0.633047 0.952231 0.315405 0.044 Uiso 1 1 calc R U . . .
H25B H 0.548580 0.959885 0.370672 0.044 Uiso 1 1 calc R U . . .
H25C H 0.518551 0.877764 0.318490 0.044 Uiso 1 1 calc R U . . .
C15 C 0.9518(4) 0.6837(3) 0.19603(19) 0.0297(8) Uani 1 1 d . . . . .
H15A H 0.859222 0.692836 0.174915 0.044 Uiso 1 1 calc R U . . .
H15B H 0.993073 0.638184 0.171613 0.044 Uiso 1 1 calc R U . . .
H15C H 0.998946 0.743550 0.197871 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8876(4) 0.4702(3) 0.3817(2) 0.0341(10) Uani 1 1 d . . . . .
H12A H 0.879405 0.491359 0.424648 0.051 Uiso 1 1 calc R U . . .
H12B H 0.953754 0.420139 0.385685 0.051 Uiso 1 1 calc R U . . .
H12C H 0.802130 0.446476 0.358755 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7996(4) 0.5079(3) 0.2306(2) 0.0302(9) Uani 1 1 d . . . . .
H11A H 0.756463 0.461174 0.253204 0.045 Uiso 1 1 calc R U . . .
H11B H 0.853003 0.476002 0.203752 0.045 Uiso 1 1 calc R U . . .
H11C H 0.732280 0.546512 0.203357 0.045 Uiso 1 1 calc R U . . .
C14 C 1.1469(4) 0.7542(3) 0.3222(3) 0.0362(10) Uani 1 1 d . . . . .
H14A H 1.110099 0.805496 0.293453 0.054 Uiso 1 1 calc R U . . .
H14B H 1.225336 0.728895 0.308834 0.054 Uiso 1 1 calc R U . . .
H14C H 1.171496 0.777934 0.366300 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7746(3) 0.7396(2) 0.45990(17) 0.0181(6) Uani 1 1 d . . . . .
C18 C 0.8783(3) 0.8004(2) 0.45088(17) 0.0180(7) Uani 1 1 d . . . . .
C22 C 0.7849(4) 0.6606(3) 0.50666(19) 0.0275(8) Uani 1 1 d . . . . .
H22A H 0.722825 0.610890 0.488750 0.041 Uiso 1 1 calc R U . . .
H22B H 0.763503 0.683205 0.546911 0.041 Uiso 1 1 calc R U . . .
H22C H 0.875216 0.635677 0.515031 0.041 Uiso 1 1 calc R U . . .
C7 C 0.9300(4) 0.5510(2) 0.34519(19) 0.0229(7) Uani 1 1 d . . . . .
C23 C 1.0142(4) 0.8041(3) 0.49306(19) 0.0277(8) Uani 1 1 d . . . . .
H23A H 1.035944 0.742819 0.513257 0.041 Uiso 1 1 calc R U . . .
H23B H 1.015751 0.851778 0.526403 0.041 Uiso 1 1 calc R U . . .
H23C H 1.079269 0.820139 0.466952 0.041 Uiso 1 1 calc R U . . .
C13 C 1.1210(5) 0.6099(3) 0.4345(2) 0.0399(11) Uani 1 1 d . . . . .
H13A H 1.171062 0.668298 0.444082 0.060 Uiso 1 1 calc R U . . .
H13B H 1.182306 0.557724 0.433678 0.060 Uiso 1 1 calc R U . . .
H13C H 1.069131 0.598468 0.467645 0.060 Uiso 1 1 calc R U . . .
C24 C 0.9011(4) 0.9545(3) 0.3892(2) 0.0302(9) Uani 1 1 d . . . . .
H24A H 0.980322 0.933127 0.374540 0.045 Uiso 1 1 calc R U . . .
H24B H 0.927278 0.993683 0.427536 0.045 Uiso 1 1 calc R U . . .
H24C H 0.845455 0.991015 0.355171 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7050(9) 0.5596(3) 0.0394(4) 0.083(3) Uani 1 1 d . . . . .
H26C H 0.688929 0.581384 -0.005674 0.100 Uiso 0.5 1 calc R U P A 1
H26D H 0.799041 0.572624 0.058078 0.100 Uiso 0.5 1 calc R U P A 1
H26A H 0.674391 0.568759 -0.007341 0.100 Uiso 0.5 1 calc R U P A -1
H26B H 0.798283 0.580346 0.050720 0.100 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.6977(8) 0.4426(5) 0.0565(2) 0.0384(12) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2340(3) . ?
Dy1 N1 2.380(3) . ?
Dy1 C10 2.656(3) . ?
Dy1 C6 2.655(3) . ?
Dy1 C8 2.651(3) . ?
Dy1 C20 2.654(3) . ?
Dy1 C19 2.629(3) . ?
Dy1 C9 2.644(3) . ?
Dy1 C16 2.671(3) . ?
Dy1 C17 2.662(3) . ?
Dy1 C18 2.643(3) . ?
Dy1 C7 2.638(3) . ?
I1 C2 2.088(3) . ?
I4 C5 2.072(3) . ?
I3 C4 2.066(3) . ?
I2 C3 2.065(3) . ?
Cl2 C26 1.739(5) . ?
Cl1A C26 1.642(9) . ?
N1 C5 1.367(4) . ?
N1 C2 1.362(4) . ?
C5 C4 1.387(5) . ?
C2 C3 1.378(5) . ?
C10 C6 1.412(5) . ?
C10 C9 1.417(5) . ?
C10 C15 1.501(5) . ?
C6 C11 1.504(5) . ?
C6 C7 1.419(5) . ?
C8 C9 1.415(5) . ?
C8 C7 1.430(5) . ?
C8 C13 1.498(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.511(5) . ?
C20 C19 1.416(5) . ?
C20 C16 1.420(5) . ?
C20 C25 1.512(5) . ?
C19 C18 1.423(5) . ?
C19 C24 1.515(5) . ?
C4 C3 1.420(5) . ?
C9 C14 1.503(5) . ?
C16 C17 1.428(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7 1.502(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.420(5) . ?
C17 C22 1.493(5) . ?
C18 C23 1.507(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl1B 1.713(8) . ?

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 I1 62.25(6) . . ?
N1 Dy1 C10 83.68(10) . . ?
N1 Dy1 C6 91.71(10) . . ?
N1 Dy1 C8 134.89(11) . . ?
N1 Dy1 C20 80.53(10) . . ?
N1 Dy1 C19 97.15(10) . . ?
N1 Dy1 C9 107.75(11) . . ?
N1 Dy1 C16 98.36(10) . . ?
N1 Dy1 C17 128.91(10) . . ?
N1 Dy1 C18 128.07(10) . . ?
N1 Dy1 C7 122.37(11) . . ?
C10 Dy1 I1 102.19(7) . . ?
C10 Dy1 C16 177.79(10) . . ?
C10 Dy1 C17 147.04(10) . . ?
C6 Dy1 I1 79.80(7) . . ?
C6 Dy1 C10 30.84(10) . . ?
C6 Dy1 C16 147.83(10) . . ?
C6 Dy1 C17 133.62(11) . . ?
C8 Dy1 I1 122.37(8) . . ?
C8 Dy1 C10 51.23(11) . . ?
C8 Dy1 C6 51.43(11) . . ?
C8 Dy1 C20 137.89(11) . . ?
C8 Dy1 C16 126.74(11) . . ?
C8 Dy1 C17 95.94(11) . . ?
C20 Dy1 I1 91.88(8) . . ?
C20 Dy1 C10 150.88(11) . . ?
C20 Dy1 C6 170.63(11) . . ?
C20 Dy1 C16 30.94(10) . . ?
C20 Dy1 C17 51.54(11) . . ?
C19 Dy1 I1 122.92(8) . . ?
C19 Dy1 C10 129.45(11) . . ?
C19 Dy1 C6 157.16(11) . . ?
C19 Dy1 C8 109.69(11) . . ?
C19 Dy1 C20 31.09(11) . . ?
C19 Dy1 C9 105.91(11) . . ?
C19 Dy1 C16 51.25(11) . . ?
C19 Dy1 C17 51.69(10) . . ?
C19 Dy1 C18 31.31(10) . . ?
C19 Dy1 C7 137.80(12) . . ?
C9 Dy1 I1 130.61(8) . . ?
C9 Dy1 C10 31.00(11) . . ?
C9 Dy1 C6 51.26(10) . . ?
C9 Dy1 C8 30.99(12) . . ?
C9 Dy1 C20 136.21(11) . . ?
C9 Dy1 C16 147.86(11) . . ?
C9 Dy1 C17 118.61(11) . . ?
C16 Dy1 I1 78.14(7) . . ?
C17 Dy1 I1 98.66(8) . . ?
C17 Dy1 C16 31.06(10) . . ?
C18 Dy1 I1 127.97(7) . . ?
C18 Dy1 C10 128.08(11) . . ?
C18 Dy1 C6 137.68(11) . . ?
C18 Dy1 C8 86.72(11) . . ?
C18 Dy1 C20 51.39(11) . . ?
C18 Dy1 C9 97.24(11) . . ?
C18 Dy1 C16 51.09(11) . . ?
C18 Dy1 C17 31.05(10) . . ?
C7 Dy1 I1 91.02(9) . . ?
C7 Dy1 C10 51.28(11) . . ?
C7 Dy1 C6 31.10(12) . . ?
C7 Dy1 C8 31.36(12) . . ?
C7 Dy1 C20 155.01(11) . . ?
C7 Dy1 C9 51.51(11) . . ?
C7 Dy1 C16 126.60(11) . . ?
C7 Dy1 C17 103.50(11) . . ?
C7 Dy1 C18 108.94(12) . . ?
C2 I1 Dy1 68.20(9) . . ?
C5 N1 Dy1 143.8(2) . . ?
C2 N1 Dy1 110.6(2) . . ?
C2 N1 C5 105.1(3) . . ?
N1 C5 I4 121.5(2) . . ?
N1 C5 C4 111.3(3) . . ?
C4 C5 I4 127.2(2) . . ?
N1 C2 I1 118.8(2) . . ?
N1 C2 C3 112.3(3) . . ?
C3 C2 I1 128.8(3) . . ?
C6 C10 Dy1 74.54(19) . . ?
C6 C10 C9 108.3(3) . . ?
C6 C10 C15 124.7(3) . . ?
C9 C10 Dy1 74.03(19) . . ?
C9 C10 C15 126.7(3) . . ?
C15 C10 Dy1 122.9(2) . . ?
C10 C6 Dy1 74.63(18) . . ?
C10 C6 C11 124.8(3) . . ?
C10 C6 C7 108.0(3) . . ?
C11 C6 Dy1 125.1(2) . . ?
C7 C6 Dy1 73.78(19) . . ?
C7 C6 C11 126.5(3) . . ?
C9 C8 Dy1 74.22(19) . . ?
C9 C8 C7 107.6(3) . . ?
C9 C8 C13 126.7(4) . . ?
C7 C8 Dy1 73.79(19) . . ?
C7 C8 C13 124.3(4) . . ?
C13 C8 Dy1 128.5(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.50(19) . . ?
C19 C20 C16 107.9(3) . . ?
C19 C20 C25 126.2(3) . . ?
C16 C20 Dy1 75.21(18) . . ?
C16 C20 C25 125.7(3) . . ?
C25 C20 Dy1 121.7(2) . . ?
C20 C19 Dy1 75.42(19) . . ?
C20 C19 C18 108.0(3) . . ?
C20 C19 C24 127.3(3) . . ?
C18 C19 Dy1 74.88(19) . . ?
C18 C19 C24 124.0(3) . . ?
C24 C19 Dy1 122.9(2) . . ?
C5 C4 I3 127.3(2) . . ?
C5 C4 C3 106.0(3) . . ?
C3 C4 I3 126.7(3) . . ?
C10 C9 Dy1 74.96(19) . . ?
C10 C9 C14 125.1(4) . . ?
C8 C9 Dy1 74.79(19) . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 C14 126.2(4) . . ?
C14 C9 Dy1 121.8(2) . . ?
C2 C3 I2 126.5(3) . . ?
C2 C3 C4 105.3(3) . . ?
C4 C3 I2 128.1(3) . . ?
C21 C16 Dy1 126.6(2) . . ?
C20 C16 Dy1 73.85(19) . . ?
C20 C16 C21 126.4(3) . . ?
C20 C16 C17 108.5(3) . . ?
C17 C16 Dy1 74.13(19) . . ?
C17 C16 C21 124.2(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 74.81(19) . . ?
C16 C17 C22 126.1(3) . . ?
C18 C17 Dy1 73.72(19) . . ?
C18 C17 C16 107.1(3) . . ?
C18 C17 C22 126.5(3) . . ?
C22 C17 Dy1 121.6(2) . . ?
C19 C18 Dy1 73.8(2) . . ?
C19 C18 C23 124.7(3) . . ?
C17 C18 Dy1 75.23(19) . . ?
C17 C18 C19 108.5(3) . . ?
C17 C18 C23 125.4(3) . . ?
C23 C18 Dy1 127.8(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.12(18) . . ?
C6 C7 C8 107.9(3) . . ?
C6 C7 C12 126.3(4) . . ?
C8 C7 Dy1 74.85(19) . . ?
C8 C7 C12 125.6(4) . . ?
C12 C7 Dy1 120.3(2) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 107.2 . . ?
Cl2 C26 H26D 107.2 . . ?
Cl2 C26 H26A 108.8 . . ?
Cl2 C26 H26B 108.8 . . ?
Cl1A C26 Cl2 120.5(5) . . ?
Cl1A C26 H26C 107.2 . . ?
Cl1A C26 H26D 107.2 . . ?
Cl1A C26 H26A 95.6 . . ?
Cl1A C26 H26B 113.9 . . ?
Cl1A C26 Cl1B 13.2(4) . . ?
H26C C26 H26D 106.8 . . ?
H26C C26 H26A 13.5 . . ?
H26C C26 H26B 96.2 . . ?
H26D C26 H26A 117.9 . . ?
H26D C26 H26B 11.0 . . ?
H26A C26 H26B 107.7 . . ?
Cl1B C26 Cl2 113.8(3) . . ?
Cl1B C26 H26C 120.3 . . ?
Cl1B C26 H26D 100.4 . . ?
Cl1B C26 H26A 108.8 . . ?
Cl1B C26 H26B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 9.1(5) . . . . ?
Dy1 N1 C5 C4 -169.8(3) . . . . ?
Dy1 N1 C2 I1 -4.3(3) . . . . ?
Dy1 N1 C2 C3 172.9(2) . . . . ?
Dy1 C10 C6 C11 122.3(3) . . . . ?
Dy1 C10 C6 C7 -66.8(2) . . . . ?
Dy1 C10 C9 C8 68.0(2) . . . . ?
Dy1 C10 C9 C14 -118.6(3) . . . . ?
Dy1 C6 C7 C8 -68.3(2) . . . . ?
Dy1 C6 C7 C12 116.9(3) . . . . ?
Dy1 C8 C9 C10 -68.1(2) . . . . ?
Dy1 C8 C9 C14 118.5(4) . . . . ?
Dy1 C8 C7 C6 68.5(2) . . . . ?
Dy1 C8 C7 C12 -116.7(3) . . . . ?
Dy1 C20 C19 C18 -68.4(2) . . . . ?
Dy1 C20 C19 C24 120.5(4) . . . . ?
Dy1 C20 C16 C21 -124.0(3) . . . . ?
Dy1 C20 C16 C17 66.6(2) . . . . ?
Dy1 C19 C18 C17 -67.9(2) . . . . ?
Dy1 C19 C18 C23 125.2(3) . . . . ?
Dy1 C16 C17 C18 67.2(2) . . . . ?
Dy1 C16 C17 C22 -118.3(3) . . . . ?
Dy1 C17 C18 C19 66.9(2) . . . . ?
Dy1 C17 C18 C23 -126.2(3) . . . . ?
I1 C2 C3 I2 -5.3(5) . . . . ?
I1 C2 C3 C4 177.9(2) . . . . ?
I4 C5 C4 I3 0.9(5) . . . . ?
I4 C5 C4 C3 -178.4(2) . . . . ?
I3 C4 C3 I2 3.2(5) . . . . ?
I3 C4 C3 C2 180.0(2) . . . . ?
N1 C5 C4 I3 179.6(2) . . . . ?
N1 C5 C4 C3 0.3(4) . . . . ?
N1 C2 C3 I2 177.8(2) . . . . ?
N1 C2 C3 C4 1.0(4) . . . . ?
C5 N1 C2 I1 -178.0(2) . . . . ?
C5 N1 C2 C3 -0.8(4) . . . . ?
C5 C4 C3 I2 -177.5(3) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
C2 N1 C5 I4 179.1(2) . . . . ?
C2 N1 C5 C4 0.3(4) . . . . ?
C10 C6 C7 Dy1 67.3(2) . . . . ?
C10 C6 C7 C8 -1.0(4) . . . . ?
C10 C6 C7 C12 -175.7(3) . . . . ?
C6 C10 C9 Dy1 -67.3(2) . . . . ?
C6 C10 C9 C8 0.7(4) . . . . ?
C6 C10 C9 C14 174.2(3) . . . . ?
C21 C16 C17 Dy1 123.9(3) . . . . ?
C21 C16 C17 C18 -169.0(3) . . . . ?
C21 C16 C17 C22 5.5(5) . . . . ?
C20 C19 C18 Dy1 68.8(2) . . . . ?
C20 C19 C18 C17 0.9(4) . . . . ?
C20 C19 C18 C23 -166.1(3) . . . . ?
C20 C16 C17 Dy1 -66.4(2) . . . . ?
C20 C16 C17 C18 0.7(4) . . . . ?
C20 C16 C17 C22 175.2(3) . . . . ?
C19 C20 C16 Dy1 -66.8(2) . . . . ?
C19 C20 C16 C21 169.2(3) . . . . ?
C19 C20 C16 C17 -0.2(4) . . . . ?
C9 C10 C6 Dy1 66.9(2) . . . . ?
C9 C10 C6 C11 -170.7(3) . . . . ?
C9 C10 C6 C7 0.2(4) . . . . ?
C9 C8 C7 Dy1 -67.1(2) . . . . ?
C9 C8 C7 C6 1.4(4) . . . . ?
C9 C8 C7 C12 176.2(3) . . . . ?
C16 C20 C19 Dy1 68.0(2) . . . . ?
C16 C20 C19 C18 -0.4(4) . . . . ?
C16 C20 C19 C24 -171.6(3) . . . . ?
C16 C17 C18 Dy1 -67.9(2) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C16 C17 C18 C23 165.9(3) . . . . ?
C25 C20 C19 Dy1 -117.6(4) . . . . ?
C25 C20 C19 C18 174.0(3) . . . . ?
C25 C20 C19 C24 2.9(6) . . . . ?
C25 C20 C16 Dy1 118.7(3) . . . . ?
C25 C20 C16 C21 -5.3(6) . . . . ?
C25 C20 C16 C17 -174.7(3) . . . . ?
C15 C10 C6 Dy1 -119.6(3) . . . . ?
C15 C10 C6 C11 2.7(5) . . . . ?
C15 C10 C6 C7 173.6(3) . . . . ?
C15 C10 C9 Dy1 119.4(3) . . . . ?
C15 C10 C9 C8 -172.6(3) . . . . ?
C15 C10 C9 C14 0.9(5) . . . . ?
C11 C6 C7 Dy1 -122.0(3) . . . . ?
C11 C6 C7 C8 169.7(3) . . . . ?
C11 C6 C7 C12 -5.0(6) . . . . ?
C22 C17 C18 Dy1 117.6(3) . . . . ?
C22 C17 C18 C19 -175.5(3) . . . . ?
C22 C17 C18 C23 -8.6(6) . . . . ?
C7 C8 C9 Dy1 66.8(2) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
C7 C8 C9 C14 -174.7(3) . . . . ?
C13 C8 C9 Dy1 -126.5(4) . . . . ?
C13 C8 C9 C10 165.4(3) . . . . ?
C13 C8 C9 C14 -8.0(6) . . . . ?
C13 C8 C7 Dy1 125.8(4) . . . . ?
C13 C8 C7 C6 -165.7(3) . . . . ?
C13 C8 C7 C12 9.1(6) . . . . ?
C24 C19 C18 Dy1 -119.7(3) . . . . ?
C24 C19 C18 C17 172.4(3) . . . . ?
C24 C19 C18 C23 5.4(5) . . . . ?

_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 2.513
_oxdiff_exptl_absorpt_empirical_full_min 0.667
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP260K
_database_code_depnum_ccdc_archive 'CCDC 2350205'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3990(3)
_cell_length_b                   14.3997(4)
_cell_length_c                   21.4703(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.143(3)
_cell_angle_gamma                90
_cell_volume                     3143.08(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16600
_cell_measurement_temperature    260.0(1)
_cell_measurement_theta_max      30.3030
_cell_measurement_theta_min      2.8260
_shelx_estimated_absorpt_T_max   0.533
_shelx_estimated_absorpt_T_min   0.208
_exptl_absorpt_coefficient_mu    6.491
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1241
1 1 0 0.1231
-1 1 0 0.1293
-1 -1 0 0.1498
0 0 1 0.0585
0 0 -1 0.0528
1 1 -2 0.0993
-1 -1 2 0.1399
-1 -1 -1 0.1333
0 1 -2 0.0924
-2 -1 -1 0.1448
0 1 2 0.0988
1 0 2 0.1081
1 0 -2 0.1036
7 5 22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9483 -1.1458 -0.2720 -0.0783 -0.0142 0.0325
1.0827 0.8624 -0.1166 0.0038 0.0040 0.0859
-0.9483 1.1458 0.2720 0.0783 0.0142 -0.0325
-1.0827 -0.8624 0.1166 -0.0038 -0.0040 -0.0859
0.0369 -0.0553 0.9864 -0.0100 0.0322 0.0044
-0.0369 0.0553 -0.9864 0.0100 -0.0322 -0.0044
1.0089 0.9729 -2.0894 0.0239 -0.0605 0.0770
-1.0089 -0.9729 2.0894 -0.0239 0.0605 -0.0770
-1.1196 -0.8071 -0.8698 0.0063 -0.0363 -0.0903
-0.0066 1.1146 -1.8951 0.0612 -0.0554 0.0178
-2.1352 -0.6654 -0.6755 0.0435 -0.0312 -0.1495
0.1410 0.8936 2.0505 0.0210 0.0736 0.0356
1.0894 -0.2522 1.7785 -0.0574 0.0594 0.0681
0.9417 -0.0312 -2.1671 -0.0172 -0.0696 0.0503
7.1599 5.2409 21.5710 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39342
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.791
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_temperature      260.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0318871000
_diffrn_orient_matrix_UB_12      0.0435340000
_diffrn_orient_matrix_UB_13      -0.0065547000
_diffrn_orient_matrix_UB_21      0.0022031000
_diffrn_orient_matrix_UB_22      0.0063570000
_diffrn_orient_matrix_UB_23      0.0329660000
_diffrn_orient_matrix_UB_31      0.0620130000
_diffrn_orient_matrix_UB_32      0.0221635000
_diffrn_orient_matrix_UB_33      0.0034267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6709
_reflns_number_total             8983
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8983
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80391(2) 0.71611(2) 0.33880(2) 0.02921(6) Uani 1 1 d . . . . .
I1 I 0.52372(3) 0.61759(2) 0.27954(2) 0.04306(9) Uani 1 1 d . . . . .
I4 I 0.82230(3) 0.93954(2) 0.20054(2) 0.05002(10) Uani 1 1 d . . . . .
I3 I 0.48684(3) 0.93850(2) 0.08227(2) 0.05063(10) Uani 1 1 d . . . . .
I2 I 0.29382(3) 0.72437(3) 0.12921(2) 0.06565(12) Uani 1 1 d . . . . .
Cl2 Cl 0.6086(2) 0.62687(14) 0.07884(9) 0.0881(6) Uani 1 1 d . . . . .
Cl1A Cl 0.6960(10) 0.4444(7) 0.0419(7) 0.145(5) Uani 0.5 1 d . U P A 1
N1 N 0.6779(3) 0.7747(2) 0.24101(17) 0.0332(7) Uani 1 1 d . . . . .
C5 C 0.6701(4) 0.8461(3) 0.1982(2) 0.0339(9) Uani 1 1 d . . . . .
C2 C 0.5604(4) 0.7302(3) 0.2245(2) 0.0347(9) Uani 1 1 d . . . . .
C10 C 0.9577(5) 0.6484(3) 0.2652(2) 0.0403(10) Uani 1 1 d . . . . .
C6 C 0.8874(4) 0.5715(3) 0.2818(3) 0.0420(11) Uani 1 1 d . . . . .
C8 C 1.0269(5) 0.6215(3) 0.3724(3) 0.0470(12) Uani 1 1 d . . . . .
C21 C 0.5209(5) 0.7368(4) 0.4240(3) 0.0622(16) Uani 1 1 d . . . . .
H21A H 0.457840 0.753133 0.386207 0.093 Uiso 1 1 calc R U . . .
H21B H 0.495320 0.763696 0.460497 0.093 Uiso 1 1 calc R U . . .
H21C H 0.524481 0.670406 0.428454 0.093 Uiso 1 1 calc R U . . .
C20 C 0.6800(5) 0.8528(3) 0.3852(2) 0.0439(11) Uani 1 1 d . . . . .
C19 C 0.8158(5) 0.8727(3) 0.4031(3) 0.0474(12) Uani 1 1 d . . . . .
C4 C 0.5496(4) 0.8454(3) 0.1557(2) 0.0357(9) Uani 1 1 d . . . . .
C9 C 1.0425(4) 0.6801(3) 0.3213(3) 0.0443(11) Uani 1 1 d . . . . .
C3 C 0.4786(4) 0.7706(3) 0.1734(2) 0.0370(9) Uani 1 1 d . . . . .
C16 C 0.6548(4) 0.7730(3) 0.4193(2) 0.0374(9) Uani 1 1 d . . . . .
C25 C 0.5778(6) 0.9109(4) 0.3426(3) 0.0672(17) Uani 1 1 d . . . . .
H25A H 0.617744 0.944190 0.312892 0.101 Uiso 1 1 calc R U . . .
H25B H 0.540917 0.954217 0.368015 0.101 Uiso 1 1 calc R U . . .
H25C H 0.509527 0.871397 0.319816 0.101 Uiso 1 1 calc R U . . .
C15 C 0.9526(7) 0.6814(5) 0.1986(3) 0.0689(17) Uani 1 1 d . . . . .
H15A H 0.863550 0.678927 0.174802 0.103 Uiso 1 1 calc R U . . .
H15B H 1.006989 0.642282 0.178726 0.103 Uiso 1 1 calc R U . . .
H15C H 0.984073 0.744192 0.199673 0.103 Uiso 1 1 calc R U . . .
C12 C 0.8878(7) 0.4762(4) 0.3843(4) 0.080(2) Uani 1 1 d . . . . .
H12A H 0.892397 0.495037 0.427646 0.119 Uiso 1 1 calc R U . . .
H12B H 0.945616 0.424411 0.383544 0.119 Uiso 1 1 calc R U . . .
H12C H 0.799259 0.458360 0.365418 0.119 Uiso 1 1 calc R U . . .
C11 C 0.8003(6) 0.5090(4) 0.2338(4) 0.0730(19) Uani 1 1 d . . . . .
H11A H 0.754226 0.466502 0.255810 0.110 Uiso 1 1 calc R U . . .
H11B H 0.853503 0.474797 0.210332 0.110 Uiso 1 1 calc R U . . .
H11C H 0.737881 0.546187 0.204999 0.110 Uiso 1 1 calc R U . . .
C14 C 1.1416(6) 0.7569(5) 0.3233(4) 0.083(2) Uani 1 1 d . . . . .
H14A H 1.096621 0.813866 0.309413 0.125 Uiso 1 1 calc R U . . .
H14B H 1.200065 0.741669 0.295713 0.125 Uiso 1 1 calc R U . . .
H14C H 1.191132 0.764141 0.366121 0.125 Uiso 1 1 calc R U . . .
C17 C 0.7748(4) 0.7434(3) 0.4575(2) 0.0378(9) Uani 1 1 d . . . . .
C18 C 0.8733(4) 0.8049(3) 0.4484(2) 0.0408(10) Uani 1 1 d . . . . .
C22 C 0.7899(7) 0.6663(4) 0.5063(3) 0.0661(16) Uani 1 1 d . . . . .
H22A H 0.743784 0.612148 0.487323 0.099 Uiso 1 1 calc R U . . .
H22B H 0.753909 0.686002 0.541785 0.099 Uiso 1 1 calc R U . . .
H22C H 0.881415 0.651896 0.520674 0.099 Uiso 1 1 calc R U . . .
C7 C 0.9288(5) 0.5555(3) 0.3475(3) 0.0421(11) Uani 1 1 d . . . . .
C23 C 1.0088(5) 0.8127(5) 0.4907(3) 0.0696(18) Uani 1 1 d . . . . .
H23A H 1.034387 0.753676 0.510148 0.104 Uiso 1 1 calc R U . . .
H23B H 1.007513 0.858278 0.523151 0.104 Uiso 1 1 calc R U . . .
H23C H 1.070663 0.831148 0.465506 0.104 Uiso 1 1 calc R U . . .
C13 C 1.1179(7) 0.6154(6) 0.4365(3) 0.090(3) Uani 1 1 d . . . . .
H13A H 1.155845 0.675256 0.448221 0.135 Uiso 1 1 calc R U . . .
H13B H 1.186515 0.571501 0.434668 0.135 Uiso 1 1 calc R U . . .
H13C H 1.069492 0.595376 0.467517 0.135 Uiso 1 1 calc R U . . .
C24 C 0.8865(8) 0.9579(4) 0.3862(3) 0.075(2) Uani 1 1 d . . . . .
H24A H 0.969828 0.939924 0.377459 0.113 Uiso 1 1 calc R U . . .
H24B H 0.900352 1.000647 0.421278 0.113 Uiso 1 1 calc R U . . .
H24C H 0.834186 0.987033 0.349219 0.113 Uiso 1 1 calc R U . . .
C26 C 0.6939(12) 0.5589(5) 0.0366(5) 0.121(4) Uani 1 1 d . . . . .
H26C H 0.661809 0.573922 -0.008030 0.145 Uiso 0.5 1 calc R U P A 1
H26D H 0.784791 0.579273 0.047455 0.145 Uiso 0.5 1 calc R U P A 1
H26A H 0.651241 0.562469 -0.008112 0.145 Uiso 0.5 1 calc R U P A -1
H26B H 0.781614 0.584512 0.040883 0.145 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7075(11) 0.4495(7) 0.0572(4) 0.111(3) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2499(4) . ?
Dy1 N1 2.383(3) . ?
Dy1 C10 2.658(4) . ?
Dy1 C6 2.653(4) . ?
Dy1 C8 2.655(4) . ?
Dy1 C20 2.658(4) . ?
Dy1 C19 2.633(5) . ?
Dy1 C9 2.637(4) . ?
Dy1 C16 2.681(4) . ?
Dy1 C17 2.657(4) . ?
Dy1 C18 2.641(5) . ?
Dy1 C7 2.639(4) . ?
I1 C2 2.088(4) . ?
I4 C5 2.070(4) . ?
I3 C4 2.067(4) . ?
I2 C3 2.066(4) . ?
Cl2 C26 1.705(8) . ?
Cl1A C26 1.653(12) . ?
N1 C5 1.370(5) . ?
N1 C2 1.359(5) . ?
C5 C4 1.386(6) . ?
C2 C3 1.370(6) . ?
C10 C6 1.413(7) . ?
C10 C9 1.410(7) . ?
C10 C15 1.497(7) . ?
C6 C11 1.516(7) . ?
C6 C7 1.405(7) . ?
C8 C9 1.419(7) . ?
C8 C7 1.415(7) . ?
C8 C13 1.499(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C16 1.510(7) . ?
C20 C19 1.412(7) . ?
C20 C16 1.417(7) . ?
C20 C25 1.502(6) . ?
C19 C18 1.419(7) . ?
C19 C24 1.512(7) . ?
C4 C3 1.403(6) . ?
C9 C14 1.506(7) . ?
C16 C17 1.408(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C7 1.502(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 C18 1.398(6) . ?
C17 C22 1.512(7) . ?
C18 C23 1.512(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Cl1B 1.634(11) . ?

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 I1 61.84(8) . . ?
N1 Dy1 C10 83.93(13) . . ?
N1 Dy1 C6 92.52(14) . . ?
N1 Dy1 C8 135.06(14) . . ?
N1 Dy1 C20 81.25(13) . . ?
N1 Dy1 C19 96.60(15) . . ?
N1 Dy1 C9 107.67(15) . . ?
N1 Dy1 C16 100.04(13) . . ?
N1 Dy1 C17 129.79(13) . . ?
N1 Dy1 C18 127.59(13) . . ?
N1 Dy1 C7 122.92(14) . . ?
C10 Dy1 I1 102.07(11) . . ?
C10 Dy1 C20 153.36(15) . . ?
C10 Dy1 C16 175.43(14) . . ?
C6 Dy1 I1 80.21(10) . . ?
C6 Dy1 C10 30.86(15) . . ?
C6 Dy1 C8 51.01(15) . . ?
C6 Dy1 C20 170.29(15) . . ?
C6 Dy1 C16 145.78(14) . . ?
C6 Dy1 C17 132.29(15) . . ?
C8 Dy1 I1 122.84(12) . . ?
C8 Dy1 C10 51.17(15) . . ?
C8 Dy1 C20 137.95(15) . . ?
C8 Dy1 C16 124.90(15) . . ?
C8 Dy1 C17 94.84(15) . . ?
C20 Dy1 I1 90.26(12) . . ?
C20 Dy1 C16 30.77(14) . . ?
C19 Dy1 I1 121.22(12) . . ?
C19 Dy1 C10 131.13(15) . . ?
C19 Dy1 C6 158.51(15) . . ?
C19 Dy1 C8 110.80(17) . . ?
C19 Dy1 C20 30.96(16) . . ?
C19 Dy1 C9 107.53(15) . . ?
C19 Dy1 C16 50.99(14) . . ?
C19 Dy1 C17 51.19(15) . . ?
C19 Dy1 C18 31.23(15) . . ?
C19 Dy1 C7 138.18(17) . . ?
C9 Dy1 I1 130.63(11) . . ?
C9 Dy1 C10 30.89(15) . . ?
C9 Dy1 C6 51.03(14) . . ?
C9 Dy1 C8 31.11(16) . . ?
C9 Dy1 C20 138.03(16) . . ?
C9 Dy1 C16 147.21(16) . . ?
C9 Dy1 C17 117.75(16) . . ?
C9 Dy1 C18 97.64(15) . . ?
C9 Dy1 C7 51.26(14) . . ?
C16 Dy1 I1 78.06(10) . . ?
C17 Dy1 I1 99.58(10) . . ?
C17 Dy1 C10 145.89(14) . . ?
C17 Dy1 C20 50.91(14) . . ?
C17 Dy1 C16 30.57(14) . . ?
C18 Dy1 I1 127.91(10) . . ?
C18 Dy1 C10 128.40(15) . . ?
C18 Dy1 C6 137.44(15) . . ?
C18 Dy1 C8 86.96(15) . . ?
C18 Dy1 C20 51.03(15) . . ?
C18 Dy1 C16 50.57(14) . . ?
C18 Dy1 C17 30.60(14) . . ?
C7 Dy1 I1 91.86(11) . . ?
C7 Dy1 C10 51.10(14) . . ?
C7 Dy1 C6 30.78(16) . . ?
C7 Dy1 C8 30.99(16) . . ?
C7 Dy1 C20 153.17(15) . . ?
C7 Dy1 C16 124.38(14) . . ?
C7 Dy1 C17 102.44(15) . . ?
C7 Dy1 C18 108.84(16) . . ?
C2 I1 Dy1 68.09(12) . . ?
C5 N1 Dy1 143.2(3) . . ?
C2 N1 Dy1 111.1(3) . . ?
C2 N1 C5 104.8(3) . . ?
N1 C5 I4 122.3(3) . . ?
N1 C5 C4 110.7(4) . . ?
C4 C5 I4 126.9(3) . . ?
N1 C2 I1 118.7(3) . . ?
N1 C2 C3 112.4(4) . . ?
C3 C2 I1 128.8(3) . . ?
C6 C10 Dy1 74.4(2) . . ?
C6 C10 C15 124.9(5) . . ?
C9 C10 Dy1 73.8(2) . . ?
C9 C10 C6 107.6(4) . . ?
C9 C10 C15 127.1(5) . . ?
C15 C10 Dy1 123.1(3) . . ?
C10 C6 Dy1 74.8(2) . . ?
C10 C6 C11 124.2(5) . . ?
C11 C6 Dy1 124.9(3) . . ?
C7 C6 Dy1 74.1(2) . . ?
C7 C6 C10 108.4(4) . . ?
C7 C6 C11 126.7(5) . . ?
C9 C8 Dy1 73.8(2) . . ?
C9 C8 C13 126.3(6) . . ?
C7 C8 Dy1 73.9(2) . . ?
C7 C8 C9 107.3(4) . . ?
C7 C8 C13 125.0(6) . . ?
C13 C8 Dy1 128.8(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.5(3) . . ?
C19 C20 C16 107.9(4) . . ?
C19 C20 C25 126.2(5) . . ?
C16 C20 Dy1 75.5(2) . . ?
C16 C20 C25 125.6(5) . . ?
C25 C20 Dy1 121.4(3) . . ?
C20 C19 Dy1 75.5(3) . . ?
C20 C19 C18 107.4(4) . . ?
C20 C19 C24 127.5(5) . . ?
C18 C19 Dy1 74.7(3) . . ?
C18 C19 C24 124.5(5) . . ?
C24 C19 Dy1 122.7(4) . . ?
C5 C4 I3 126.5(3) . . ?
C5 C4 C3 106.4(4) . . ?
C3 C4 I3 127.2(3) . . ?
C10 C9 Dy1 75.4(2) . . ?
C10 C9 C8 108.4(4) . . ?
C10 C9 C14 124.3(6) . . ?
C8 C9 Dy1 75.1(2) . . ?
C8 C9 C14 127.1(6) . . ?
C14 C9 Dy1 120.7(3) . . ?
C2 C3 I2 126.3(3) . . ?
C2 C3 C4 105.6(4) . . ?
C4 C3 I2 128.0(3) . . ?
C21 C16 Dy1 127.2(3) . . ?
C20 C16 Dy1 73.7(3) . . ?
C20 C16 C21 126.1(5) . . ?
C17 C16 Dy1 73.8(2) . . ?
C17 C16 C21 125.0(5) . . ?
C17 C16 C20 108.0(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.7(3) . . ?
C16 C17 C22 125.1(4) . . ?
C18 C17 Dy1 74.1(3) . . ?
C18 C17 C16 108.3(4) . . ?
C18 C17 C22 126.1(5) . . ?
C22 C17 Dy1 122.7(3) . . ?
C19 C18 Dy1 74.1(3) . . ?
C19 C18 C23 124.4(5) . . ?
C17 C18 Dy1 75.3(3) . . ?
C17 C18 C19 108.4(4) . . ?
C17 C18 C23 125.6(5) . . ?
C23 C18 Dy1 128.1(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.1(2) . . ?
C6 C7 C8 108.3(4) . . ?
C6 C7 C12 126.4(5) . . ?
C8 C7 Dy1 75.1(2) . . ?
C8 C7 C12 125.0(6) . . ?
C12 C7 Dy1 120.9(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.7 . . ?
Cl2 C26 H26D 106.7 . . ?
Cl2 C26 H26A 108.3 . . ?
Cl2 C26 H26B 108.3 . . ?
Cl1A C26 Cl2 122.5(6) . . ?
Cl1A C26 H26C 106.7 . . ?
Cl1A C26 H26D 106.7 . . ?
Cl1A C26 H26A 96.8 . . ?
Cl1A C26 H26B 112.0 . . ?
H26C C26 H26D 106.6 . . ?
H26C C26 H26A 11.7 . . ?
H26C C26 H26B 97.5 . . ?
H26D C26 H26A 116.2 . . ?
H26D C26 H26B 9.3 . . ?
H26A C26 H26B 107.4 . . ?
Cl1B C26 Cl2 115.7(5) . . ?
Cl1B C26 Cl1A 11.6(7) . . ?
Cl1B C26 H26C 118.3 . . ?
Cl1B C26 H26D 101.7 . . ?
Cl1B C26 H26A 108.3 . . ?
Cl1B C26 H26B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 12.0(6) . . . . ?
Dy1 N1 C5 C4 -167.6(3) . . . . ?
Dy1 N1 C2 I1 -5.8(4) . . . . ?
Dy1 N1 C2 C3 171.6(3) . . . . ?
Dy1 C10 C6 C11 122.2(5) . . . . ?
Dy1 C10 C6 C7 -67.1(3) . . . . ?
Dy1 C10 C9 C8 68.5(3) . . . . ?
Dy1 C10 C9 C14 -117.4(5) . . . . ?
Dy1 C6 C7 C8 -68.4(3) . . . . ?
Dy1 C6 C7 C12 117.7(5) . . . . ?
Dy1 C8 C9 C10 -68.7(3) . . . . ?
Dy1 C8 C9 C14 117.4(5) . . . . ?
Dy1 C8 C7 C6 68.4(3) . . . . ?
Dy1 C8 C7 C12 -117.6(5) . . . . ?
Dy1 C20 C19 C18 -68.5(3) . . . . ?
Dy1 C20 C19 C24 120.4(5) . . . . ?
Dy1 C20 C16 C21 -124.5(5) . . . . ?
Dy1 C20 C16 C17 66.4(3) . . . . ?
Dy1 C19 C18 C17 -68.1(3) . . . . ?
Dy1 C19 C18 C23 125.6(5) . . . . ?
Dy1 C16 C17 C18 67.5(3) . . . . ?
Dy1 C16 C17 C22 -120.1(5) . . . . ?
Dy1 C17 C18 C19 67.3(3) . . . . ?
Dy1 C17 C18 C23 -126.6(5) . . . . ?
I1 C2 C3 I2 -5.6(6) . . . . ?
I1 C2 C3 C4 177.8(3) . . . . ?
I4 C5 C4 I3 -0.2(6) . . . . ?
I4 C5 C4 C3 -179.0(3) . . . . ?
I3 C4 C3 I2 3.9(6) . . . . ?
I3 C4 C3 C2 -179.5(3) . . . . ?
N1 C5 C4 I3 179.4(3) . . . . ?
N1 C5 C4 C3 0.6(5) . . . . ?
N1 C2 C3 I2 177.3(3) . . . . ?
N1 C2 C3 C4 0.7(5) . . . . ?
C5 N1 C2 I1 -177.7(3) . . . . ?
C5 N1 C2 C3 -0.3(5) . . . . ?
C5 C4 C3 I2 -177.3(3) . . . . ?
C5 C4 C3 C2 -0.8(5) . . . . ?
C2 N1 C5 I4 179.4(3) . . . . ?
C2 N1 C5 C4 -0.2(5) . . . . ?
C10 C6 C7 Dy1 67.5(3) . . . . ?
C10 C6 C7 C8 -0.9(5) . . . . ?
C10 C6 C7 C12 -174.8(4) . . . . ?
C6 C10 C9 Dy1 -67.2(3) . . . . ?
C6 C10 C9 C8 1.3(5) . . . . ?
C6 C10 C9 C14 175.4(5) . . . . ?
C21 C16 C17 Dy1 124.4(5) . . . . ?
C21 C16 C17 C18 -168.1(4) . . . . ?
C21 C16 C17 C22 4.3(7) . . . . ?
C20 C19 C18 Dy1 69.0(3) . . . . ?
C20 C19 C18 C17 0.9(5) . . . . ?
C20 C19 C18 C23 -165.4(5) . . . . ?
C20 C16 C17 Dy1 -66.3(3) . . . . ?
C20 C16 C17 C18 1.2(5) . . . . ?
C20 C16 C17 C22 173.6(5) . . . . ?
C19 C20 C16 Dy1 -67.0(3) . . . . ?
C19 C20 C16 C21 168.5(5) . . . . ?
C19 C20 C16 C17 -0.6(5) . . . . ?
C9 C10 C6 Dy1 66.8(3) . . . . ?
C9 C10 C6 C11 -171.0(4) . . . . ?
C9 C10 C6 C7 -0.2(5) . . . . ?
C9 C8 C7 Dy1 -66.7(3) . . . . ?
C9 C8 C7 C6 1.7(5) . . . . ?
C9 C8 C7 C12 175.7(4) . . . . ?
C16 C20 C19 Dy1 68.3(3) . . . . ?
C16 C20 C19 C18 -0.2(5) . . . . ?
C16 C20 C19 C24 -171.3(5) . . . . ?
C16 C17 C18 Dy1 -68.6(3) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
C16 C17 C18 C23 164.8(5) . . . . ?
C25 C20 C19 Dy1 -117.2(5) . . . . ?
C25 C20 C19 C18 174.3(5) . . . . ?
C25 C20 C19 C24 3.1(8) . . . . ?
C25 C20 C16 Dy1 118.5(5) . . . . ?
C25 C20 C16 C21 -6.0(8) . . . . ?
C25 C20 C16 C17 -175.1(5) . . . . ?
C15 C10 C6 Dy1 -119.8(4) . . . . ?
C15 C10 C6 C11 2.4(7) . . . . ?
C15 C10 C6 C7 173.2(4) . . . . ?
C15 C10 C9 Dy1 119.6(5) . . . . ?
C15 C10 C9 C8 -171.9(4) . . . . ?
C15 C10 C9 C14 2.2(8) . . . . ?
C11 C6 C7 Dy1 -122.0(5) . . . . ?
C11 C6 C7 C8 169.6(5) . . . . ?
C11 C6 C7 C12 -4.3(8) . . . . ?
C22 C17 C18 Dy1 119.1(5) . . . . ?
C22 C17 C18 C19 -173.6(5) . . . . ?
C22 C17 C18 C23 -7.4(8) . . . . ?
C7 C8 C9 Dy1 66.8(3) . . . . ?
C7 C8 C9 C10 -1.8(5) . . . . ?
C7 C8 C9 C14 -175.7(5) . . . . ?
C13 C8 C9 Dy1 -126.5(5) . . . . ?
C13 C8 C9 C10 164.8(5) . . . . ?
C13 C8 C9 C14 -9.1(8) . . . . ?
C13 C8 C7 Dy1 126.4(5) . . . . ?
C13 C8 C7 C6 -165.2(5) . . . . ?
C13 C8 C7 C12 8.8(8) . . . . ?
C24 C19 C18 Dy1 -119.5(5) . . . . ?
C24 C19 C18 C17 172.4(5) . . . . ?
C24 C19 C18 C23 6.1(8) . . . . ?

_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 2.423
_oxdiff_exptl_absorpt_empirical_full_min 0.547
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyDMP
_database_code_depnum_ccdc_archive 'CCDC 2350216'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H38 Dy N'
_chemical_formula_sum            'C26 H38 Dy N'
_chemical_formula_weight         527.07
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.34360(10)
_cell_length_b                   15.2429(2)
_cell_length_c                   16.38150(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.5100(10)
_cell_angle_gamma                90
_cell_volume                     2307.42(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13664
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      79.7040
_cell_measurement_theta_min      2.9020
_shelx_estimated_absorpt_T_max   0.198
_shelx_estimated_absorpt_T_min   0.084
_exptl_absorpt_coefficient_mu    17.376
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0647
0 1 -1 0.0729
0 1 1 0.1473
0 -1 0 0.0694
0 0 1 0.1005
-1 -2 2 0.0566
1 2 -2 0.1059
2 1 2 0.1145
1 0 2 0.1038
-2 -1 -2 0.0511
-2 -2 1 0.0488
2 2 -1 0.1144
2 1 1 0.1118
-1 -2 1 0.0462
0 -2 1 0.0514
1 -1 -1 0.0821
1 -2 1 0.0646
1 -2 -2 0.0861
1 -2 -1 0.0719
0 -1 2 0.0752
2 -2 1 0.0686
2 -1 -2 0.0872
-1 -1 2 0.0755
-2 1 -2 0.0879
2 1 -2 0.0975
1 0 0 0.0906
2 -1 2 0.0824

_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.274
_diffrn_reflns_theta_min         3.982
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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    -19.00  74.00   0.50    0.07    --   47.10 -87.00-139.00  186
  2  ω   -163.00 -81.00   0.50    0.27    --  -91.75 -87.00-139.00  164
  3  ω    -78.00 -19.00   0.50    0.27    --  -91.75  87.00 -22.00  118
  4  ω    103.00 178.00   0.50    0.27    --  113.25  87.00 -22.00  150
  5  ω     42.00 104.00   0.50    0.27    --  113.25 -87.00-139.00  124
  6  ω    -47.00  26.00   0.50    0.07    --  -47.10  37.00  90.00  146
  7  ω    -39.00  28.00   0.50    0.07    --  -47.10  19.00 -30.00  134
  8  ω    -74.00  26.00   0.50    0.07    --  -47.10  87.00 -22.00  200
  9  ω     36.00  93.00   0.50    0.07    --   47.10-125.00  60.00  114
 10  ω    -53.00 -20.00   0.50    0.27    --  -91.75  45.00 120.00   66
 11  ω    101.00 178.00   0.50    0.27    --  113.25  30.00 -90.00  154
 12  ω     42.00  69.00   0.50    0.27    --  113.25 -61.00 -90.00   54
 13  ω     42.00  94.00   0.50    0.27    --  113.25 -77.00 120.00  104
 14  ω     42.00  94.00   0.50    0.27    --  113.25 -77.00 -90.00  104
 15  ω     42.00  69.00   0.50    0.27    --  113.25 -61.00  90.00   54
 16  ω     42.00  69.00   0.50    0.27    --  113.25 -61.00-150.00   54
 17  ω     44.00 108.00   0.50    0.27    --  113.25-125.00  90.00  128
 18  ω     42.00  69.00   0.50    0.27    --  113.25 -61.00 -60.00   54
 19  ω     42.00  94.00   0.50    0.27    --  113.25 -77.00 -60.00  104
 20  ω    106.00 178.00   0.50    0.27    --  113.25  61.00 150.00  144
 21  ω     42.00  94.00   0.50    0.27    --  113.25 -77.00-120.00  104
 22  ω     42.00  69.00   0.50    0.27    --  113.25 -61.00 150.00   54
 23  ω    101.00 178.00   0.50    0.27    --  113.25  30.00 120.00  154
 24  ω    110.00 178.00   0.50    0.27    --  113.25  77.00  30.00  136
 25  ω     42.00  69.00   0.50    0.27    --  113.25 -61.00 -30.00   54
 26  ω     42.00  94.00   0.50    0.27    --  113.25 -77.00   0.00  104
 27  ω    110.00 178.00   0.50    0.27    --  113.25  77.00-180.00  136
 28  ω     47.00  99.00   0.50    0.27    --  113.25 -94.00  90.00  104
 29  ω     42.00  74.00   0.50    0.27    --  113.25 -77.00  60.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4473
_reflns_number_total             4967
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C15(H15A,H15B,
 H15C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C16(H16A,
 H16B,H16C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.24850(2) 0.41165(2) 0.24673(2) 0.01050(8) Uani 1 1 d . . . . .
N1 N 0.06689(19) 0.38180(12) 0.32319(11) 0.0130(3) Uani 1 1 d . . . . .
C8 C 0.1979(2) 0.32883(14) 0.10392(13) 0.0138(4) Uani 1 1 d . . . . .
C9 C 0.0604(2) 0.35721(15) 0.12072(13) 0.0136(4) Uani 1 1 d . . . . .
C17 C 0.5297(2) 0.42013(15) 0.29766(14) 0.0151(4) Uani 1 1 d . . . . .
C4 C -0.0245(2) 0.41875(14) 0.37208(14) 0.0148(4) Uani 1 1 d . . . . .
C20 C 0.3925(2) 0.53409(14) 0.33590(13) 0.0150(4) Uani 1 1 d . . . . .
C13 C 0.2487(3) 0.23552(15) 0.09646(15) 0.0195(5) Uani 1 1 d . . . . .
H13A H 0.181246 0.195356 0.117898 0.029 Uiso 1 1 calc R U . . .
H13B H 0.345380 0.228646 0.128325 0.029 Uiso 1 1 calc R U . . .
H13C H 0.252300 0.221985 0.038320 0.029 Uiso 1 1 calc R U . . .
C1 C 0.0882(2) 0.29585(14) 0.34924(13) 0.0159(4) Uani 1 1 d . . . . .
C10 C 0.0587(3) 0.45041(16) 0.11753(14) 0.0160(5) Uani 1 1 d . . . . .
C7 C 0.2798(3) 0.40427(14) 0.08791(14) 0.0152(4) Uani 1 1 d . . . . .
C19 C 0.3836(2) 0.46362(15) 0.39143(13) 0.0143(4) Uani 1 1 d . . . . .
C14 C -0.0650(3) 0.29896(16) 0.13385(14) 0.0187(4) Uani 1 1 d . . . . .
H14A H -0.080578 0.302624 0.191604 0.028 Uiso 1 1 calc R U . . .
H14B H -0.043192 0.238169 0.120585 0.028 Uiso 1 1 calc R U . . .
H14C H -0.152491 0.318306 0.097869 0.028 Uiso 1 1 calc R U . . .
C3 C -0.0618(3) 0.35689(16) 0.42731(14) 0.0188(5) Uani 1 1 d . . . . .
H3 H -0.124677 0.365613 0.467172 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4199(3) 0.40180(16) 0.05346(15) 0.0205(5) Uani 1 1 d . . . . .
H12A H 0.478214 0.352162 0.077414 0.031 Uiso 1 1 calc R U . . .
H12B H 0.472979 0.456564 0.067089 0.031 Uiso 1 1 calc R U . . .
H12C H 0.399848 0.395040 -0.006645 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4678(2) 0.39338(16) 0.36781(14) 0.0146(4) Uani 1 1 d . . . . .
C15 C -0.0661(3) 0.50932(17) 0.12897(16) 0.0234(5) Uani 1 1 d . . . . .
H15A H -0.030037 0.560339 0.162200 0.035 Uiso 1 1 calc R U . . .
H15B H -0.135008 0.476939 0.157232 0.035 Uiso 1 1 calc R U . . .
H15C H -0.114577 0.529043 0.074931 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4847(2) 0.50733(15) 0.27852(13) 0.0151(4) Uani 1 1 d . . . . .
C25 C 0.3262(3) 0.62394(15) 0.34008(16) 0.0224(5) Uani 1 1 d . . . . .
H25A H 0.249152 0.621500 0.374638 0.034 Uiso 1 1 calc R U . . .
H25B H 0.285571 0.643112 0.284346 0.034 Uiso 1 1 calc R U . . .
H25C H 0.400741 0.665564 0.363971 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6327(3) 0.36582(17) 0.25599(15) 0.0204(5) Uani 1 1 d . . . . .
H22A H 0.655721 0.397090 0.207313 0.031 Uiso 1 1 calc R U . . .
H22B H 0.587451 0.309410 0.239023 0.031 Uiso 1 1 calc R U . . .
H22C H 0.721765 0.355643 0.294547 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3088(3) 0.46490(16) 0.46696(13) 0.0190(4) Uani 1 1 d . . . . .
H24A H 0.246749 0.413059 0.466817 0.028 Uiso 1 1 calc R U . . .
H24B H 0.249661 0.518031 0.466488 0.028 Uiso 1 1 calc R U . . .
H24C H 0.381515 0.464431 0.516656 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2250(3) 0.57347(16) 0.07672(15) 0.0220(5) Uani 1 1 d . . . . .
H16A H 0.322759 0.577089 0.062038 0.033 Uiso 1 1 calc R U . . .
H16B H 0.218741 0.610726 0.124819 0.033 Uiso 1 1 calc R U . . .
H16C H 0.154623 0.593483 0.030088 0.033 Uiso 1 1 calc R U . . .
C26 C 0.5443(3) 0.56841(17) 0.21929(15) 0.0224(5) Uani 1 1 d . . . . .
H26A H 0.472440 0.613732 0.200716 0.034 Uiso 1 1 calc R U . . .
H26B H 0.566293 0.535015 0.171545 0.034 Uiso 1 1 calc R U . . .
H26C H 0.632922 0.596146 0.247136 0.034 Uiso 1 1 calc R U . . .
C2 C 0.0113(3) 0.27829(16) 0.41314(14) 0.0196(5) Uani 1 1 d . . . . .
H2 H 0.008163 0.224322 0.441824 0.023 Uiso 1 1 calc R U . . .
C23 C 0.5023(3) 0.31013(16) 0.41610(15) 0.0218(5) Uani 1 1 d . . . . .
H23A H 0.534456 0.265210 0.380054 0.033 Uiso 1 1 calc R U . . .
H23B H 0.415559 0.289507 0.437355 0.033 Uiso 1 1 calc R U . . .
H23C H 0.579332 0.321464 0.462346 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1803(3) 0.23374(15) 0.30852(15) 0.0188(4) Uani 1 1 d . . . . .
H5A H 0.270631 0.262986 0.300645 0.028 Uiso 1 1 calc R U . . .
H5B H 0.128020 0.215778 0.254806 0.028 Uiso 1 1 calc R U . . .
H5C H 0.202288 0.181902 0.343506 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1923(3) 0.47938(15) 0.09715(13) 0.0156(4) Uani 1 1 d . . . . .
C6 C -0.0703(3) 0.51269(16) 0.36277(15) 0.0215(5) Uani 1 1 d . . . . .
H6A H -0.171163 0.515793 0.335952 0.032 Uiso 1 1 calc R U . . .
H6B H -0.008266 0.543578 0.328928 0.032 Uiso 1 1 calc R U . . .
H6C H -0.061551 0.540255 0.417331 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2988(17) . ?
Dy1 C8 2.639(2) . ?
Dy1 C9 2.639(2) . ?
Dy1 C17 2.640(2) . ?
Dy1 C20 2.616(2) . ?
Dy1 C1 2.987(2) . ?
Dy1 C10 2.620(2) . ?
Dy1 C7 2.663(2) . ?
Dy1 C19 2.637(2) . ?
Dy1 C18 2.647(2) . ?
Dy1 C21 2.632(2) . ?
Dy1 C11 2.639(2) . ?
N1 C4 1.375(3) . ?
N1 C1 1.383(3) . ?
C8 C9 1.421(3) . ?
C8 C13 1.510(3) . ?
C8 C7 1.427(3) . ?
C9 C10 1.422(3) . ?
C9 C14 1.511(3) . ?
C17 C18 1.421(3) . ?
C17 C21 1.415(3) . ?
C17 C22 1.507(3) . ?
C4 C3 1.386(3) . ?
C4 C6 1.496(3) . ?
C20 C19 1.418(3) . ?
C20 C21 1.426(3) . ?
C20 C25 1.509(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1 C2 1.381(3) . ?
C1 C5 1.500(3) . ?
C10 C15 1.505(3) . ?
C10 C11 1.411(3) . ?
C7 C12 1.500(3) . ?
C7 C11 1.428(3) . ?
C19 C18 1.416(3) . ?
C19 C24 1.508(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.415(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 C23 1.505(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 C26 1.509(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C11 1.514(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C2 H2 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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 C8 109.79(6) . . ?
N1 Dy1 C9 84.50(6) . . ?
N1 Dy1 C17 128.17(7) . . ?
N1 Dy1 C20 101.37(6) . . ?
N1 Dy1 C1 26.47(6) . . ?
N1 Dy1 C10 91.07(7) . . ?
N1 Dy1 C7 136.11(7) . . ?
N1 Dy1 C19 82.14(7) . . ?
N1 Dy1 C18 97.06(7) . . ?
N1 Dy1 C21 131.82(6) . . ?
N1 Dy1 C11 121.46(7) . . ?
C8 Dy1 C9 31.23(7) . . ?
C8 Dy1 C17 110.05(7) . . ?
C8 Dy1 C1 100.18(6) . . ?
C8 Dy1 C7 31.22(7) . . ?
C8 Dy1 C18 129.13(7) . . ?
C8 Dy1 C11 51.61(7) . . ?
C9 Dy1 C17 141.18(7) . . ?
C9 Dy1 C1 85.56(6) . . ?
C9 Dy1 C7 51.63(7) . . ?
C9 Dy1 C18 154.83(7) . . ?
C9 Dy1 C11 51.60(7) . . ?
C17 Dy1 C1 114.18(7) . . ?
C17 Dy1 C7 93.59(7) . . ?
C17 Dy1 C18 31.17(7) . . ?
C20 Dy1 C8 147.79(7) . . ?
C20 Dy1 C9 152.74(7) . . ?
C20 Dy1 C17 51.91(7) . . ?
C20 Dy1 C1 111.52(6) . . ?
C20 Dy1 C10 121.39(7) . . ?
C20 Dy1 C7 116.99(7) . . ?
C20 Dy1 C19 31.32(7) . . ?
C20 Dy1 C18 51.66(7) . . ?
C20 Dy1 C21 31.52(6) . . ?
C20 Dy1 C11 104.75(7) . . ?
C10 Dy1 C8 51.73(7) . . ?
C10 Dy1 C9 31.37(7) . . ?
C10 Dy1 C17 140.13(7) . . ?
C10 Dy1 C1 104.57(7) . . ?
C10 Dy1 C7 51.65(7) . . ?
C10 Dy1 C19 146.64(8) . . ?
C10 Dy1 C18 170.23(8) . . ?
C10 Dy1 C21 118.85(7) . . ?
C10 Dy1 C11 31.11(7) . . ?
C7 Dy1 C1 131.37(6) . . ?
C19 Dy1 C8 160.01(7) . . ?
C19 Dy1 C9 166.48(7) . . ?
C19 Dy1 C17 51.66(7) . . ?
C19 Dy1 C1 83.41(6) . . ?
C19 Dy1 C7 141.60(7) . . ?
C19 Dy1 C18 31.09(7) . . ?
C19 Dy1 C11 136.06(7) . . ?
C18 Dy1 C1 85.04(7) . . ?
C18 Dy1 C7 122.87(7) . . ?
C21 Dy1 C8 118.38(6) . . ?
C21 Dy1 C9 140.42(6) . . ?
C21 Dy1 C17 31.14(7) . . ?
C21 Dy1 C1 133.76(6) . . ?
C21 Dy1 C7 90.37(7) . . ?
C21 Dy1 C19 51.69(6) . . ?
C21 Dy1 C18 51.44(7) . . ?
C21 Dy1 C11 90.72(7) . . ?
C11 Dy1 C17 109.04(7) . . ?
C11 Dy1 C1 134.89(7) . . ?
C11 Dy1 C7 31.24(7) . . ?
C11 Dy1 C18 139.67(7) . . ?
C4 N1 Dy1 143.96(15) . . ?
C4 N1 C1 106.37(17) . . ?
C1 N1 Dy1 105.74(13) . . ?
C9 C8 Dy1 74.39(12) . . ?
C9 C8 C13 127.3(2) . . ?
C9 C8 C7 108.37(19) . . ?
C13 C8 Dy1 120.35(15) . . ?
C7 C8 Dy1 75.33(12) . . ?
C7 C8 C13 124.1(2) . . ?
C8 C9 Dy1 74.38(13) . . ?
C8 C9 C10 107.64(18) . . ?
C8 C9 C14 126.3(2) . . ?
C10 C9 Dy1 73.58(12) . . ?
C10 C9 C14 126.0(2) . . ?
C14 C9 Dy1 120.94(14) . . ?
C18 C17 Dy1 74.70(13) . . ?
C18 C17 C22 124.9(2) . . ?
C21 C17 Dy1 74.14(13) . . ?
C21 C17 C18 107.80(19) . . ?
C21 C17 C22 127.2(2) . . ?
C22 C17 Dy1 120.14(15) . . ?
N1 C4 C3 109.8(2) . . ?
N1 C4 C6 121.71(19) . . ?
C3 C4 C6 128.5(2) . . ?
C19 C20 Dy1 75.14(12) . . ?
C19 C20 C21 107.75(19) . . ?
C19 C20 C25 126.5(2) . . ?
C21 C20 Dy1 74.87(12) . . ?
C21 C20 C25 125.6(2) . . ?
C25 C20 Dy1 119.48(16) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C1 Dy1 47.79(10) . . ?
N1 C1 C5 121.76(18) . . ?
C2 C1 Dy1 154.32(16) . . ?
C2 C1 N1 110.50(19) . . ?
C2 C1 C5 127.7(2) . . ?
C5 C1 Dy1 75.81(12) . . ?
C9 C10 Dy1 75.06(12) . . ?
C9 C10 C15 126.6(2) . . ?
C15 C10 Dy1 118.57(15) . . ?
C11 C10 Dy1 75.19(13) . . ?
C11 C10 C9 108.40(19) . . ?
C11 C10 C15 124.9(2) . . ?
C8 C7 Dy1 73.45(12) . . ?
C8 C7 C12 124.8(2) . . ?
C8 C7 C11 107.2(2) . . ?
C12 C7 Dy1 126.63(17) . . ?
C11 C7 Dy1 73.45(12) . . ?
C11 C7 C12 127.2(2) . . ?
C20 C19 Dy1 73.54(12) . . ?
C20 C19 C24 126.5(2) . . ?
C18 C19 Dy1 74.86(13) . . ?
C18 C19 C20 108.03(19) . . ?
C18 C19 C24 125.3(2) . . ?
C24 C19 Dy1 121.55(15) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C3 H3 126.4 . . ?
C4 C3 C2 107.13(18) . . ?
C2 C3 H3 126.4 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 Dy1 74.12(13) . . ?
C17 C18 C23 125.9(2) . . ?
C19 C18 Dy1 74.05(13) . . ?
C19 C18 C17 108.3(2) . . ?
C19 C18 C23 125.3(2) . . ?
C23 C18 Dy1 124.36(16) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C21 Dy1 74.72(13) . . ?
C17 C21 C20 108.14(18) . . ?
C17 C21 C26 126.6(2) . . ?
C20 C21 Dy1 73.61(12) . . ?
C20 C21 C26 124.3(2) . . ?
C26 C21 Dy1 126.36(15) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 C2 C3 106.2(2) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Dy1 C5 H5A 46.6 . . ?
Dy1 C5 H5B 93.0 . . ?
Dy1 C5 H5C 153.0 . . ?
C1 C5 Dy1 75.15(12) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C11 Dy1 73.69(13) . . ?
C10 C11 C7 108.4(2) . . ?
C10 C11 C16 124.3(2) . . ?
C7 C11 Dy1 75.32(13) . . ?
C7 C11 C16 126.8(2) . . ?
C16 C11 Dy1 123.84(15) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C4 C3 -152.9(2) . . . . ?
Dy1 N1 C4 C6 26.7(4) . . . . ?
Dy1 N1 C1 C2 163.71(16) . . . . ?
Dy1 N1 C1 C5 -18.0(2) . . . . ?
Dy1 C8 C9 C10 66.61(14) . . . . ?
Dy1 C8 C9 C14 -117.2(2) . . . . ?
Dy1 C8 C7 C12 123.5(2) . . . . ?
Dy1 C8 C7 C11 -66.22(16) . . . . ?
Dy1 C9 C10 C15 -114.7(2) . . . . ?
Dy1 C9 C10 C11 68.44(16) . . . . ?
Dy1 C17 C18 C19 -66.75(16) . . . . ?
Dy1 C17 C18 C23 121.2(2) . . . . ?
Dy1 C17 C21 C20 66.59(15) . . . . ?
Dy1 C17 C21 C26 -124.2(2) . . . . ?
Dy1 C20 C19 C18 67.50(16) . . . . ?
Dy1 C20 C19 C24 -117.4(2) . . . . ?
Dy1 C20 C21 C17 -67.33(16) . . . . ?
Dy1 C20 C21 C26 123.2(2) . . . . ?
Dy1 C1 C2 C3 28.9(5) . . . . ?
Dy1 C10 C11 C7 67.95(16) . . . . ?
Dy1 C10 C11 C16 -120.2(2) . . . . ?
Dy1 C7 C11 C10 -66.87(16) . . . . ?
Dy1 C7 C11 C16 121.5(2) . . . . ?
Dy1 C19 C18 C17 66.80(16) . . . . ?
Dy1 C19 C18 C23 -121.1(2) . . . . ?
N1 C4 C3 C2 0.9(3) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
N1 C1 C5 Dy1 13.67(19) . . . . ?
C8 C9 C10 Dy1 -67.15(15) . . . . ?
C8 C9 C10 C15 178.1(2) . . . . ?
C8 C9 C10 C11 1.3(2) . . . . ?
C8 C7 C11 Dy1 66.22(16) . . . . ?
C8 C7 C11 C10 -0.6(3) . . . . ?
C8 C7 C11 C16 -172.3(2) . . . . ?
C9 C8 C7 Dy1 67.67(15) . . . . ?
C9 C8 C7 C12 -168.9(2) . . . . ?
C9 C8 C7 C11 1.4(3) . . . . ?
C9 C10 C11 Dy1 -68.35(14) . . . . ?
C9 C10 C11 C7 -0.4(2) . . . . ?
C9 C10 C11 C16 171.5(2) . . . . ?
C4 N1 C1 Dy1 -163.4(2) . . . . ?
C4 N1 C1 C2 0.3(3) . . . . ?
C4 N1 C1 C5 178.6(2) . . . . ?
C4 C3 C2 C1 -0.7(3) . . . . ?
C20 C19 C18 Dy1 -66.62(16) . . . . ?
C20 C19 C18 C17 0.2(3) . . . . ?
C20 C19 C18 C23 172.3(2) . . . . ?
C13 C8 C9 Dy1 116.5(2) . . . . ?
C13 C8 C9 C10 -176.9(2) . . . . ?
C13 C8 C9 C14 -0.7(4) . . . . ?
C13 C8 C7 Dy1 -117.0(2) . . . . ?
C13 C8 C7 C12 6.5(4) . . . . ?
C13 C8 C7 C11 176.8(2) . . . . ?
C1 N1 C4 C3 -0.8(3) . . . . ?
C1 N1 C4 C6 178.9(2) . . . . ?
C7 C8 C9 Dy1 -68.30(16) . . . . ?
C7 C8 C9 C10 -1.7(2) . . . . ?
C7 C8 C9 C14 174.5(2) . . . . ?
C19 C20 C21 Dy1 68.56(15) . . . . ?
C19 C20 C21 C17 1.2(3) . . . . ?
C19 C20 C21 C26 -168.2(2) . . . . ?
C14 C9 C10 Dy1 116.6(2) . . . . ?
C14 C9 C10 C15 1.9(3) . . . . ?
C14 C9 C10 C11 -174.9(2) . . . . ?
C12 C7 C11 Dy1 -123.8(2) . . . . ?
C12 C7 C11 C10 169.4(2) . . . . ?
C12 C7 C11 C16 -2.3(4) . . . . ?
C18 C17 C21 Dy1 -67.71(16) . . . . ?
C18 C17 C21 C20 -1.1(3) . . . . ?
C18 C17 C21 C26 168.1(2) . . . . ?
C15 C10 C11 Dy1 114.8(2) . . . . ?
C15 C10 C11 C7 -177.3(2) . . . . ?
C15 C10 C11 C16 -5.4(4) . . . . ?
C21 C17 C18 Dy1 67.34(16) . . . . ?
C21 C17 C18 C19 0.6(3) . . . . ?
C21 C17 C18 C23 -171.4(2) . . . . ?
C21 C20 C19 Dy1 -68.37(15) . . . . ?
C21 C20 C19 C18 -0.9(3) . . . . ?
C21 C20 C19 C24 174.2(2) . . . . ?
C25 C20 C19 Dy1 115.9(2) . . . . ?
C25 C20 C19 C18 -176.6(2) . . . . ?
C25 C20 C19 C24 -1.5(4) . . . . ?
C25 C20 C21 Dy1 -115.7(2) . . . . ?
C25 C20 C21 C17 177.0(2) . . . . ?
C25 C20 C21 C26 7.5(4) . . . . ?
C22 C17 C18 Dy1 -116.4(2) . . . . ?
C22 C17 C18 C19 176.9(2) . . . . ?
C22 C17 C18 C23 4.9(4) . . . . ?
C22 C17 C21 Dy1 116.1(2) . . . . ?
C22 C17 C21 C20 -177.3(2) . . . . ?
C22 C17 C21 C26 -8.1(4) . . . . ?
C24 C19 C18 Dy1 118.2(2) . . . . ?
C24 C19 C18 C17 -175.0(2) . . . . ?
C24 C19 C18 C23 -2.9(4) . . . . ?
C2 C1 C5 Dy1 -168.4(3) . . . . ?
C5 C1 C2 C3 -177.9(2) . . . . ?
C6 C4 C3 C2 -178.7(2) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP130K
_database_code_depnum_ccdc_archive 'CCDC 2350212'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.33049(19)
_cell_length_b                   14.2778(2)
_cell_length_c                   21.2557(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.5531(18)
_cell_angle_gamma                90
_cell_volume                     3071.64(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21331
_cell_measurement_temperature    130.15(10)
_cell_measurement_theta_max      31.4070
_cell_measurement_theta_min      2.6170
_shelx_estimated_absorpt_T_max   0.526
_shelx_estimated_absorpt_T_min   0.203
_exptl_absorpt_coefficient_mu    6.642
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1241
1 1 0 0.1231
-1 1 0 0.1293
-1 -1 0 0.1498
0 0 1 0.0585
0 0 -1 0.0528
1 1 -2 0.0993
-1 -1 2 0.1399
-1 -1 -1 0.1333
0 1 -2 0.0924
-2 -1 -1 0.1448
0 1 2 0.0988
1 0 2 0.1081
1 0 -2 0.1036
6 7 22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0029 -1.0020 -0.0230 -0.0783 -0.0142 0.0325
1.0023 1.0031 -0.0130 0.0038 0.0040 0.0859
-1.0029 1.0020 0.0230 0.0783 0.0142 -0.0325
-1.0023 -1.0031 0.0130 -0.0038 -0.0040 -0.0859
0.0033 -0.0027 0.9985 -0.0100 0.0322 0.0044
-0.0033 0.0027 -0.9985 0.0100 -0.0322 -0.0044
0.9958 1.0085 -2.0101 0.0239 -0.0605 0.0770
-0.9958 -1.0085 2.0101 -0.0239 0.0605 -0.0770
-1.0056 -1.0005 -0.9855 0.0063 -0.0363 -0.0903
-0.0068 1.0079 -1.9920 0.0612 -0.0554 0.0178
-2.0082 -1.0011 -0.9674 0.0435 -0.0312 -0.1495
0.0063 0.9972 2.0020 0.0210 0.0736 0.0356
1.0091 -0.0048 1.9790 -0.0574 0.0594 0.0681
0.9961 0.0060 -2.0151 -0.0172 -0.0696 0.0503
5.8407 7.2280 22.3288 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.692
_diffrn_reflns_theta_min         2.467
_diffrn_ambient_temperature      130.15(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0373821000
_diffrn_orient_matrix_UB_12      0.0409942000
_diffrn_orient_matrix_UB_13      -0.0098310000
_diffrn_orient_matrix_UB_21      -0.0044785000
_diffrn_orient_matrix_UB_22      0.0089067000
_diffrn_orient_matrix_UB_23      0.0323341000
_diffrn_orient_matrix_UB_31      0.0590785000
_diffrn_orient_matrix_UB_32      0.0266144000
_diffrn_orient_matrix_UB_33      0.0043286000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7312
_reflns_number_total             8742
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8742
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+1.2207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80524(2) 0.71332(2) 0.33969(2) 0.01469(5) Uani 1 1 d . . . . .
I1 I 0.52570(2) 0.61265(2) 0.28299(2) 0.02016(6) Uani 1 1 d . . . . .
I4 I 0.81955(2) 0.93971(2) 0.20130(2) 0.02334(6) Uani 1 1 d . . . . .
I3 I 0.48167(2) 0.93446(2) 0.08136(2) 0.02362(6) Uani 1 1 d . . . . .
I2 I 0.29125(2) 0.71751(2) 0.13146(2) 0.03187(7) Uani 1 1 d . . . . .
Cl2 Cl 0.61045(12) 0.62939(8) 0.07984(5) 0.0391(2) Uani 1 1 d . . . . .
Cl1A Cl 0.6862(8) 0.4468(5) 0.0381(4) 0.087(2) Uani 0.5 1 d . U P A 1
N1 N 0.6770(3) 0.77268(19) 0.24231(14) 0.0172(6) Uani 1 1 d . . . . .
C5 C 0.6674(3) 0.8441(2) 0.19866(17) 0.0177(6) Uani 1 1 d . . . . .
C2 C 0.5598(3) 0.7263(2) 0.22642(17) 0.0185(7) Uani 1 1 d . . . . .
C10 C 0.9582(3) 0.6477(2) 0.26297(17) 0.0187(7) Uani 1 1 d . . . . .
C6 C 0.8869(3) 0.5693(2) 0.27888(18) 0.0192(7) Uani 1 1 d . . . . .
C8 C 1.0299(4) 0.6187(3) 0.37039(18) 0.0235(8) Uani 1 1 d . . . . .
C21 C 0.5188(4) 0.7400(3) 0.4239(2) 0.0286(8) Uani 1 1 d . . . . .
H21A H 0.455710 0.761345 0.385858 0.043 Uiso 1 1 calc R U . . .
H21B H 0.493602 0.765344 0.462592 0.043 Uiso 1 1 calc R U . . .
H21C H 0.518393 0.671460 0.425608 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6865(4) 0.8542(2) 0.38651(17) 0.0212(7) Uani 1 1 d . . . . .
C19 C 0.8238(4) 0.8704(2) 0.40525(18) 0.0219(7) Uani 1 1 d . . . . .
C4 C 0.5470(3) 0.8426(2) 0.15643(17) 0.0184(7) Uani 1 1 d . . . . .
C9 C 1.0448(3) 0.6787(2) 0.31953(19) 0.0225(7) Uani 1 1 d . . . . .
C3 C 0.4761(3) 0.7660(2) 0.17447(17) 0.0185(7) Uani 1 1 d . . . . .
C16 C 0.6554(3) 0.7739(2) 0.42030(17) 0.0192(7) Uani 1 1 d . . . . .
C25 C 0.5877(4) 0.9162(3) 0.3441(2) 0.0315(9) Uani 1 1 d . . . . .
H25A H 0.632822 0.953676 0.316424 0.047 Uiso 1 1 calc R U . . .
H25B H 0.546059 0.957870 0.370858 0.047 Uiso 1 1 calc R U . . .
H25C H 0.519854 0.877325 0.317458 0.047 Uiso 1 1 calc R U . . .
C15 C 0.9517(4) 0.6833(3) 0.1959(2) 0.0308(9) Uani 1 1 d . . . . .
H15A H 0.859086 0.690883 0.174466 0.046 Uiso 1 1 calc R U . . .
H15B H 0.994889 0.638467 0.171958 0.046 Uiso 1 1 calc R U . . .
H15C H 0.996863 0.743919 0.197648 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8875(5) 0.4710(3) 0.3820(2) 0.0379(10) Uani 1 1 d . . . . .
H12A H 0.884268 0.491379 0.425649 0.057 Uiso 1 1 calc R U . . .
H12B H 0.950823 0.419418 0.383880 0.057 Uiso 1 1 calc R U . . .
H12C H 0.799695 0.449625 0.360318 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8002(4) 0.5081(3) 0.2306(2) 0.0335(9) Uani 1 1 d . . . . .
H11A H 0.754934 0.462465 0.253052 0.050 Uiso 1 1 calc R U . . .
H11B H 0.854431 0.475086 0.204839 0.050 Uiso 1 1 calc R U . . .
H11C H 0.734636 0.546908 0.202519 0.050 Uiso 1 1 calc R U . . .
C14 C 1.1467(4) 0.7542(3) 0.3223(3) 0.0392(11) Uani 1 1 d . . . . .
H14A H 1.113573 0.802437 0.290366 0.059 Uiso 1 1 calc R U . . .
H14B H 1.228155 0.727169 0.313160 0.059 Uiso 1 1 calc R U . . .
H14C H 1.164933 0.782230 0.365267 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7745(4) 0.7402(2) 0.45957(17) 0.0199(7) Uani 1 1 d . . . . .
C18 C 0.8779(3) 0.8008(2) 0.45079(17) 0.0192(7) Uani 1 1 d . . . . .
C22 C 0.7848(4) 0.6612(3) 0.5067(2) 0.0294(8) Uani 1 1 d . . . . .
H22A H 0.729570 0.608858 0.487142 0.044 Uiso 1 1 calc R U . . .
H22B H 0.754477 0.682366 0.545153 0.044 Uiso 1 1 calc R U . . .
H22C H 0.876916 0.640563 0.518586 0.044 Uiso 1 1 calc R U . . .
C7 C 0.9300(4) 0.5513(2) 0.34532(19) 0.0231(7) Uani 1 1 d . . . . .
C23 C 1.0134(4) 0.8051(3) 0.4930(2) 0.0295(8) Uani 1 1 d . . . . .
H23A H 1.033052 0.745273 0.515513 0.044 Uiso 1 1 calc R U . . .
H23B H 1.016128 0.855587 0.524488 0.044 Uiso 1 1 calc R U . . .
H23C H 1.079124 0.817171 0.466567 0.044 Uiso 1 1 calc R U . . .
C13 C 1.1203(5) 0.6106(3) 0.4345(2) 0.0425(12) Uani 1 1 d . . . . .
H13A H 1.170492 0.668911 0.444127 0.064 Uiso 1 1 calc R U . . .
H13B H 1.181552 0.558383 0.433862 0.064 Uiso 1 1 calc R U . . .
H13C H 1.068198 0.599350 0.467527 0.064 Uiso 1 1 calc R U . . .
C24 C 0.9003(4) 0.9546(3) 0.3889(2) 0.0320(9) Uani 1 1 d . . . . .
H24A H 0.982421 0.933470 0.376988 0.048 Uiso 1 1 calc R U . . .
H24B H 0.921239 0.996044 0.426287 0.048 Uiso 1 1 calc R U . . .
H24C H 0.846681 0.988593 0.352825 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7045(9) 0.5597(4) 0.0394(4) 0.087(3) Uani 1 1 d . . . . .
H26C H 0.688021 0.581318 -0.005791 0.104 Uiso 0.5 1 calc R U P A 1
H26D H 0.798561 0.572862 0.057845 0.104 Uiso 0.5 1 calc R U P A 1
H26A H 0.673365 0.568804 -0.007388 0.104 Uiso 0.5 1 calc R U P A -1
H26B H 0.797560 0.580947 0.050396 0.104 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.6990(7) 0.4413(5) 0.0564(2) 0.0427(12) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2347(3) . ?
Dy1 N1 2.379(3) . ?
Dy1 C10 2.659(3) . ?
Dy1 C6 2.654(3) . ?
Dy1 C8 2.652(3) . ?
Dy1 C20 2.651(3) . ?
Dy1 C19 2.627(3) . ?
Dy1 C9 2.642(3) . ?
Dy1 C16 2.673(3) . ?
Dy1 C17 2.658(3) . ?
Dy1 C18 2.644(3) . ?
Dy1 C7 2.639(3) . ?
I1 C2 2.091(3) . ?
I4 C5 2.074(3) . ?
I3 C4 2.071(3) . ?
I2 C3 2.064(3) . ?
Cl2 C26 1.735(5) . ?
Cl1A C26 1.623(9) . ?
N1 C5 1.369(4) . ?
N1 C2 1.362(4) . ?
C5 C4 1.380(5) . ?
C2 C3 1.381(5) . ?
C10 C6 1.417(5) . ?
C10 C9 1.418(5) . ?
C10 C15 1.502(5) . ?
C6 C11 1.499(5) . ?
C6 C7 1.417(5) . ?
C8 C9 1.412(5) . ?
C8 C7 1.433(5) . ?
C8 C13 1.494(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.508(5) . ?
C20 C19 1.413(5) . ?
C20 C16 1.423(5) . ?
C20 C25 1.507(5) . ?
C19 C18 1.421(5) . ?
C19 C24 1.517(5) . ?
C4 C3 1.413(5) . ?
C9 C14 1.499(5) . ?
C16 C17 1.425(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7 1.501(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.416(5) . ?
C17 C22 1.498(5) . ?
C18 C23 1.505(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl1B 1.733(8) . ?

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 I1 62.24(7) . . ?
N1 Dy1 C10 83.54(10) . . ?
N1 Dy1 C6 91.60(10) . . ?
N1 Dy1 C8 134.66(11) . . ?
N1 Dy1 C20 80.66(10) . . ?
N1 Dy1 C19 97.25(11) . . ?
N1 Dy1 C9 107.57(11) . . ?
N1 Dy1 C16 98.61(10) . . ?
N1 Dy1 C17 129.07(10) . . ?
N1 Dy1 C18 128.15(10) . . ?
N1 Dy1 C7 122.24(11) . . ?
C10 Dy1 I1 102.18(8) . . ?
C10 Dy1 C16 177.66(10) . . ?
C6 Dy1 I1 79.72(8) . . ?
C6 Dy1 C10 30.94(10) . . ?
C6 Dy1 C16 147.59(11) . . ?
C6 Dy1 C17 133.57(11) . . ?
C8 Dy1 I1 122.50(8) . . ?
C8 Dy1 C10 51.15(11) . . ?
C8 Dy1 C6 51.49(11) . . ?
C8 Dy1 C16 126.72(11) . . ?
C8 Dy1 C17 95.99(11) . . ?
C20 Dy1 I1 91.79(8) . . ?
C20 Dy1 C10 150.96(11) . . ?
C20 Dy1 C6 170.53(11) . . ?
C20 Dy1 C8 137.92(11) . . ?
C20 Dy1 C16 31.01(11) . . ?
C20 Dy1 C17 51.50(11) . . ?
C19 Dy1 I1 122.81(8) . . ?
C19 Dy1 C10 129.58(11) . . ?
C19 Dy1 C6 157.36(11) . . ?
C19 Dy1 C8 109.71(12) . . ?
C19 Dy1 C20 31.06(11) . . ?
C19 Dy1 C9 105.95(11) . . ?
C19 Dy1 C16 51.23(11) . . ?
C19 Dy1 C17 51.55(11) . . ?
C19 Dy1 C18 31.27(11) . . ?
C19 Dy1 C7 137.82(12) . . ?
C9 Dy1 I1 130.68(8) . . ?
C9 Dy1 C10 31.03(11) . . ?
C9 Dy1 C6 51.43(11) . . ?
C9 Dy1 C8 30.93(12) . . ?
C9 Dy1 C20 136.22(11) . . ?
C9 Dy1 C16 147.82(11) . . ?
C9 Dy1 C17 118.56(12) . . ?
C9 Dy1 C18 97.22(11) . . ?
C16 Dy1 I1 78.12(8) . . ?
C17 Dy1 I1 98.76(8) . . ?
C17 Dy1 C10 147.00(11) . . ?
C17 Dy1 C16 31.02(11) . . ?
C18 Dy1 I1 127.98(8) . . ?
C18 Dy1 C10 128.09(11) . . ?
C18 Dy1 C6 137.72(11) . . ?
C18 Dy1 C8 86.74(11) . . ?
C18 Dy1 C20 51.41(11) . . ?
C18 Dy1 C16 51.09(11) . . ?
C18 Dy1 C17 30.99(11) . . ?
C7 Dy1 I1 91.09(8) . . ?
C7 Dy1 C10 51.23(11) . . ?
C7 Dy1 C6 31.05(12) . . ?
C7 Dy1 C8 31.42(12) . . ?
C7 Dy1 C20 155.01(11) . . ?
C7 Dy1 C9 51.55(11) . . ?
C7 Dy1 C16 126.51(11) . . ?
C7 Dy1 C17 103.54(11) . . ?
C7 Dy1 C18 108.96(12) . . ?
C2 I1 Dy1 68.21(10) . . ?
C5 N1 Dy1 143.9(2) . . ?
C2 N1 Dy1 110.8(2) . . ?
C2 N1 C5 104.7(3) . . ?
N1 C5 I4 121.3(2) . . ?
N1 C5 C4 111.3(3) . . ?
C4 C5 I4 127.4(3) . . ?
N1 C2 I1 118.6(2) . . ?
N1 C2 C3 112.5(3) . . ?
C3 C2 I1 128.9(3) . . ?
C6 C10 Dy1 74.37(19) . . ?
C6 C10 C9 108.3(3) . . ?
C6 C10 C15 124.5(3) . . ?
C9 C10 Dy1 73.83(19) . . ?
C9 C10 C15 126.8(3) . . ?
C15 C10 Dy1 122.9(2) . . ?
C10 C6 Dy1 74.69(19) . . ?
C10 C6 C11 124.4(4) . . ?
C11 C6 Dy1 125.4(2) . . ?
C7 C6 Dy1 73.87(19) . . ?
C7 C6 C10 107.8(3) . . ?
C7 C6 C11 127.0(3) . . ?
C9 C8 Dy1 74.13(19) . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 C13 126.9(4) . . ?
C7 C8 Dy1 73.78(19) . . ?
C7 C8 C13 124.0(4) . . ?
C13 C8 Dy1 128.3(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.53(19) . . ?
C19 C20 C16 107.8(3) . . ?
C19 C20 C25 126.4(3) . . ?
C16 C20 Dy1 75.34(19) . . ?
C16 C20 C25 125.5(4) . . ?
C25 C20 Dy1 122.0(2) . . ?
C20 C19 Dy1 75.4(2) . . ?
C20 C19 C18 108.3(3) . . ?
C20 C19 C24 127.2(3) . . ?
C18 C19 Dy1 75.04(19) . . ?
C18 C19 C24 123.9(4) . . ?
C24 C19 Dy1 122.7(2) . . ?
C5 C4 I3 127.1(3) . . ?
C5 C4 C3 106.5(3) . . ?
C3 C4 I3 126.4(3) . . ?
C10 C9 Dy1 75.14(19) . . ?
C10 C9 C14 125.2(4) . . ?
C8 C9 Dy1 74.9(2) . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 C14 126.1(4) . . ?
C14 C9 Dy1 122.1(2) . . ?
C2 C3 I2 126.4(3) . . ?
C2 C3 C4 105.0(3) . . ?
C4 C3 I2 128.6(3) . . ?
C21 C16 Dy1 126.7(2) . . ?
C20 C16 Dy1 73.66(19) . . ?
C20 C16 C21 126.3(3) . . ?
C20 C16 C17 108.2(3) . . ?
C17 C16 Dy1 73.93(19) . . ?
C17 C16 C21 124.7(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.1(2) . . ?
C16 C17 C22 125.6(3) . . ?
C18 C17 Dy1 74.0(2) . . ?
C18 C17 C16 107.6(3) . . ?
C18 C17 C22 126.5(3) . . ?
C22 C17 Dy1 121.7(2) . . ?
C19 C18 Dy1 73.7(2) . . ?
C19 C18 C23 124.8(3) . . ?
C17 C18 Dy1 75.0(2) . . ?
C17 C18 C19 108.2(3) . . ?
C17 C18 C23 125.6(3) . . ?
C23 C18 Dy1 128.0(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.08(19) . . ?
C6 C7 C8 108.0(3) . . ?
C6 C7 C12 126.1(4) . . ?
C8 C7 Dy1 74.79(19) . . ?
C8 C7 C12 125.7(4) . . ?
C12 C7 Dy1 120.2(2) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 107.3 . . ?
Cl2 C26 H26D 107.3 . . ?
Cl2 C26 H26A 108.7 . . ?
Cl2 C26 H26B 108.7 . . ?
Cl1A C26 Cl2 120.2(5) . . ?
Cl1A C26 H26C 107.3 . . ?
Cl1A C26 H26D 107.3 . . ?
Cl1A C26 H26A 95.8 . . ?
Cl1A C26 H26B 114.4 . . ?
Cl1A C26 Cl1B 12.9(4) . . ?
H26C C26 H26D 106.9 . . ?
H26C C26 H26A 13.5 . . ?
H26C C26 H26B 96.0 . . ?
H26D C26 H26A 118.0 . . ?
H26D C26 H26B 11.3 . . ?
H26A C26 H26B 107.6 . . ?
Cl1B C26 Cl2 114.2(3) . . ?
Cl1B C26 H26C 120.0 . . ?
Cl1B C26 H26D 100.0 . . ?
Cl1B C26 H26A 108.7 . . ?
Cl1B C26 H26B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 10.3(5) . . . . ?
Dy1 N1 C5 C4 -168.8(3) . . . . ?
Dy1 N1 C2 I1 -4.8(3) . . . . ?
Dy1 N1 C2 C3 172.8(2) . . . . ?
Dy1 C10 C6 C11 122.7(3) . . . . ?
Dy1 C10 C6 C7 -67.0(2) . . . . ?
Dy1 C10 C9 C8 68.2(2) . . . . ?
Dy1 C10 C9 C14 -119.1(4) . . . . ?
Dy1 C6 C7 C8 -68.2(2) . . . . ?
Dy1 C6 C7 C12 116.7(4) . . . . ?
Dy1 C8 C9 C10 -68.4(2) . . . . ?
Dy1 C8 C9 C14 119.1(4) . . . . ?
Dy1 C8 C7 C6 68.4(2) . . . . ?
Dy1 C8 C7 C12 -116.5(4) . . . . ?
Dy1 C20 C19 C18 -68.5(2) . . . . ?
Dy1 C20 C19 C24 120.3(4) . . . . ?
Dy1 C20 C16 C21 -123.8(4) . . . . ?
Dy1 C20 C16 C17 66.4(2) . . . . ?
Dy1 C19 C18 C17 -67.7(2) . . . . ?
Dy1 C19 C18 C23 125.3(3) . . . . ?
Dy1 C16 C17 C18 67.4(2) . . . . ?
Dy1 C16 C17 C22 -118.6(3) . . . . ?
Dy1 C17 C18 C19 66.8(2) . . . . ?
Dy1 C17 C18 C23 -126.3(3) . . . . ?
I1 C2 C3 I2 -5.0(5) . . . . ?
I1 C2 C3 C4 177.5(2) . . . . ?
I4 C5 C4 I3 1.1(5) . . . . ?
I4 C5 C4 C3 -178.8(2) . . . . ?
I3 C4 C3 I2 2.5(5) . . . . ?
I3 C4 C3 C2 179.9(2) . . . . ?
N1 C5 C4 I3 -180.0(2) . . . . ?
N1 C5 C4 C3 0.2(4) . . . . ?
N1 C2 C3 I2 177.8(2) . . . . ?
N1 C2 C3 C4 0.3(4) . . . . ?
C5 N1 C2 I1 -177.7(2) . . . . ?
C5 N1 C2 C3 -0.2(4) . . . . ?
C5 C4 C3 I2 -177.7(3) . . . . ?
C5 C4 C3 C2 -0.3(4) . . . . ?
C2 N1 C5 I4 179.1(2) . . . . ?
C2 N1 C5 C4 0.0(4) . . . . ?
C10 C6 C7 Dy1 67.6(2) . . . . ?
C10 C6 C7 C8 -0.6(4) . . . . ?
C10 C6 C7 C12 -175.7(3) . . . . ?
C6 C10 C9 Dy1 -67.0(2) . . . . ?
C6 C10 C9 C8 1.3(4) . . . . ?
C6 C10 C9 C14 173.9(3) . . . . ?
C21 C16 C17 Dy1 123.8(3) . . . . ?
C21 C16 C17 C18 -168.8(3) . . . . ?
C21 C16 C17 C22 5.2(6) . . . . ?
C20 C19 C18 Dy1 68.7(2) . . . . ?
C20 C19 C18 C17 1.0(4) . . . . ?
C20 C19 C18 C23 -166.0(3) . . . . ?
C20 C16 C17 Dy1 -66.3(2) . . . . ?
C20 C16 C17 C18 1.1(4) . . . . ?
C20 C16 C17 C22 175.2(3) . . . . ?
C19 C20 C16 Dy1 -66.9(2) . . . . ?
C19 C20 C16 C21 169.2(3) . . . . ?
C19 C20 C16 C17 -0.5(4) . . . . ?
C9 C10 C6 Dy1 66.6(2) . . . . ?
C9 C10 C6 C11 -170.7(3) . . . . ?
C9 C10 C6 C7 -0.4(4) . . . . ?
C9 C8 C7 Dy1 -67.0(2) . . . . ?
C9 C8 C7 C6 1.4(4) . . . . ?
C9 C8 C7 C12 176.6(3) . . . . ?
C16 C20 C19 Dy1 68.2(2) . . . . ?
C16 C20 C19 C18 -0.3(4) . . . . ?
C16 C20 C19 C24 -171.6(3) . . . . ?
C16 C17 C18 Dy1 -68.1(2) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C16 C17 C18 C23 165.5(3) . . . . ?
C25 C20 C19 Dy1 -118.0(4) . . . . ?
C25 C20 C19 C18 173.5(3) . . . . ?
C25 C20 C19 C24 2.3(6) . . . . ?
C25 C20 C16 Dy1 119.1(4) . . . . ?
C25 C20 C16 C21 -4.7(6) . . . . ?
C25 C20 C16 C17 -174.4(3) . . . . ?
C15 C10 C6 Dy1 -119.5(3) . . . . ?
C15 C10 C6 C11 3.3(5) . . . . ?
C15 C10 C6 C7 173.5(3) . . . . ?
C15 C10 C9 Dy1 119.3(3) . . . . ?
C15 C10 C9 C8 -172.4(3) . . . . ?
C15 C10 C9 C14 0.2(6) . . . . ?
C11 C6 C7 Dy1 -122.5(4) . . . . ?
C11 C6 C7 C8 169.3(3) . . . . ?
C11 C6 C7 C12 -5.8(6) . . . . ?
C22 C17 C18 Dy1 117.9(4) . . . . ?
C22 C17 C18 C19 -175.3(3) . . . . ?
C22 C17 C18 C23 -8.4(6) . . . . ?
C7 C8 C9 Dy1 66.7(2) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?
C7 C8 C9 C14 -174.2(3) . . . . ?
C13 C8 C9 Dy1 -126.3(4) . . . . ?
C13 C8 C9 C10 165.3(3) . . . . ?
C13 C8 C9 C14 -7.3(6) . . . . ?
C13 C8 C7 Dy1 125.6(4) . . . . ?
C13 C8 C7 C6 -166.0(3) . . . . ?
C13 C8 C7 C12 9.2(6) . . . . ?
C24 C19 C18 Dy1 -119.7(3) . . . . ?
C24 C19 C18 C17 172.6(3) . . . . ?
C24 C19 C18 C23 5.6(6) . . . . ?

_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 2.574
_oxdiff_exptl_absorpt_empirical_full_min 0.671
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP210K
_database_code_depnum_ccdc_archive 'CCDC 2350211'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3697(2)
_cell_length_b                   14.3573(3)
_cell_length_c                   21.3576(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.856(2)
_cell_angle_gamma                90
_cell_volume                     3111.93(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19056
_cell_measurement_temperature    210.0(1)
_cell_measurement_theta_max      30.9980
_cell_measurement_theta_min      2.8350
_shelx_estimated_absorpt_T_max   0.530
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    6.556
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 1 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-6 6 -23 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0017 -1.0304 0.1187 -0.0783 -0.0142 0.0325
-1.0132 0.9834 -0.0270 0.0038 0.0040 0.0859
1.0017 1.0304 -0.1187 0.0783 0.0142 -0.0325
1.0132 -0.9834 0.0270 -0.0038 -0.0040 -0.0859
-0.0072 -0.0360 -0.9994 -0.0100 0.0322 0.0044
0.0072 0.0360 0.9994 0.0100 -0.0322 -0.0044
-0.9988 1.0554 1.9717 0.0239 -0.0605 0.0770
0.9988 -1.0554 -1.9717 -0.0239 0.0605 -0.0770
1.0204 -0.9474 1.0264 0.0063 -0.0363 -0.0903
0.0086 1.0789 1.9259 0.0612 -0.0554 0.0178
2.0279 -0.9239 0.9806 0.0435 -0.0312 -0.1495
-0.0201 0.9349 -2.0716 0.0210 0.0736 0.0356
-1.0218 -0.0955 -1.9529 -0.0574 0.0594 0.0681
-0.9931 0.0484 2.0446 -0.0172 -0.0696 0.0503
-6.0000 6.3741 -22.6814 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.653
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      210.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0364081000
_diffrn_orient_matrix_UB_12      0.0415859000
_diffrn_orient_matrix_UB_13      0.0082960000
_diffrn_orient_matrix_UB_21      0.0033935000
_diffrn_orient_matrix_UB_22      0.0066937000
_diffrn_orient_matrix_UB_23      -0.0325331000
_diffrn_orient_matrix_UB_31      -0.0595582000
_diffrn_orient_matrix_UB_32      0.0258082000
_diffrn_orient_matrix_UB_33      -0.0049480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7070
_reflns_number_total             8878
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8878
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0773
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80421(2) 0.71524(2) 0.33916(2) 0.02268(5) Uani 1 1 d . . . . .
I1 I 0.52449(3) 0.61607(2) 0.28077(2) 0.03303(7) Uani 1 1 d . . . . .
I4 I 0.82151(3) 0.93965(2) 0.20050(2) 0.03830(8) Uani 1 1 d . . . . .
I3 I 0.48480(3) 0.93748(2) 0.08180(2) 0.03870(8) Uani 1 1 d . . . . .
I2 I 0.29274(3) 0.72238(2) 0.13000(2) 0.05129(9) Uani 1 1 d . . . . .
Cl2 Cl 0.60894(16) 0.62733(10) 0.07934(7) 0.0657(4) Uani 1 1 d . . . . .
Cl1A Cl 0.6912(11) 0.4447(7) 0.0393(5) 0.125(4) Uani 0.5 1 d . U P A 1
N1 N 0.6780(3) 0.7740(2) 0.24135(15) 0.0265(6) Uani 1 1 d . . . . .
C5 C 0.6684(4) 0.8455(2) 0.19804(18) 0.0253(7) Uani 1 1 d . . . . .
C2 C 0.5603(4) 0.7290(2) 0.22494(18) 0.0262(7) Uani 1 1 d . . . . .
C10 C 0.9571(4) 0.6487(3) 0.26446(19) 0.0298(8) Uani 1 1 d . . . . .
C6 C 0.8877(4) 0.5708(3) 0.2805(2) 0.0317(8) Uani 1 1 d . . . . .
C8 C 1.0275(4) 0.6209(3) 0.3717(2) 0.0367(9) Uani 1 1 d . . . . .
C21 C 0.5197(4) 0.7382(4) 0.4240(2) 0.0478(12) Uani 1 1 d . . . . .
H21A H 0.456652 0.756120 0.385765 0.072 Uiso 1 1 calc R U . . .
H21B H 0.493778 0.764973 0.461259 0.072 Uiso 1 1 calc R U . . .
H21C H 0.521979 0.670903 0.427712 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6815(4) 0.8531(3) 0.3856(2) 0.0344(9) Uani 1 1 d . . . . .
C19 C 0.8176(4) 0.8718(3) 0.4036(2) 0.0347(9) Uani 1 1 d . . . . .
C4 C 0.5488(4) 0.8443(3) 0.15592(18) 0.0276(7) Uani 1 1 d . . . . .
C9 C 1.0433(4) 0.6796(3) 0.3206(2) 0.0343(9) Uani 1 1 d . . . . .
C3 C 0.4774(4) 0.7687(3) 0.17358(19) 0.0282(8) Uani 1 1 d . . . . .
C16 C 0.6546(4) 0.7736(3) 0.41973(19) 0.0285(8) Uani 1 1 d . . . . .
C25 C 0.5809(5) 0.9131(4) 0.3429(2) 0.0547(14) Uani 1 1 d . . . . .
H25A H 0.623952 0.949715 0.314943 0.082 Uiso 1 1 calc R U . . .
H25B H 0.539792 0.954454 0.368927 0.082 Uiso 1 1 calc R U . . .
H25C H 0.514182 0.873802 0.317251 0.082 Uiso 1 1 calc R U . . .
C15 C 0.9530(6) 0.6818(4) 0.1977(3) 0.0548(13) Uani 1 1 d . . . . .
H15A H 0.862286 0.683596 0.174372 0.082 Uiso 1 1 calc R U . . .
H15B H 1.003219 0.639618 0.176517 0.082 Uiso 1 1 calc R U . . .
H15C H 0.990718 0.743802 0.198939 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8869(6) 0.4745(3) 0.3839(3) 0.0638(16) Uani 1 1 d . . . . .
H12A H 0.891611 0.493348 0.427884 0.096 Uiso 1 1 calc R U . . .
H12B H 0.944793 0.421765 0.382728 0.096 Uiso 1 1 calc R U . . .
H12C H 0.797083 0.457076 0.364710 0.096 Uiso 1 1 calc R U . . .
C11 C 0.8012(5) 0.5090(4) 0.2332(3) 0.0591(15) Uani 1 1 d . . . . .
H11A H 0.754495 0.466095 0.255709 0.089 Uiso 1 1 calc R U . . .
H11B H 0.854838 0.474179 0.209172 0.089 Uiso 1 1 calc R U . . .
H11C H 0.738125 0.546778 0.204093 0.089 Uiso 1 1 calc R U . . .
C14 C 1.1452(5) 0.7558(4) 0.3231(3) 0.0632(16) Uani 1 1 d . . . . .
H14A H 1.107229 0.807116 0.295890 0.095 Uiso 1 1 calc R U . . .
H14B H 1.220804 0.731453 0.308200 0.095 Uiso 1 1 calc R U . . .
H14C H 1.172804 0.777707 0.366765 0.095 Uiso 1 1 calc R U . . .
C17 C 0.7755(4) 0.7424(3) 0.45888(19) 0.0307(8) Uani 1 1 d . . . . .
C18 C 0.8752(4) 0.8042(3) 0.44916(19) 0.0320(8) Uani 1 1 d . . . . .
C22 C 0.7880(5) 0.6642(3) 0.5066(2) 0.0494(12) Uani 1 1 d . . . . .
H22A H 0.713589 0.622344 0.494861 0.074 Uiso 1 1 calc R U . . .
H22B H 0.789455 0.689591 0.548878 0.074 Uiso 1 1 calc R U . . .
H22C H 0.869095 0.630364 0.506990 0.074 Uiso 1 1 calc R U . . .
C7 C 0.9290(4) 0.5541(3) 0.3470(2) 0.0347(9) Uani 1 1 d . . . . .
C23 C 1.0108(5) 0.8103(4) 0.4913(3) 0.0531(13) Uani 1 1 d . . . . .
H23A H 1.034506 0.750486 0.511455 0.080 Uiso 1 1 calc R U . . .
H23B H 1.010863 0.857262 0.524003 0.080 Uiso 1 1 calc R U . . .
H23C H 1.074113 0.827260 0.465578 0.080 Uiso 1 1 calc R U . . .
C13 C 1.1188(6) 0.6146(4) 0.4357(3) 0.0680(17) Uani 1 1 d . . . . .
H13A H 1.172859 0.670300 0.443027 0.102 Uiso 1 1 calc R U . . .
H13B H 1.174975 0.560406 0.436747 0.102 Uiso 1 1 calc R U . . .
H13C H 1.067797 0.609160 0.468866 0.102 Uiso 1 1 calc R U . . .
C24 C 0.8918(6) 0.9558(3) 0.3866(3) 0.0598(15) Uani 1 1 d . . . . .
H24A H 0.967714 0.935265 0.370261 0.090 Uiso 1 1 calc R U . . .
H24B H 0.920927 0.993725 0.424432 0.090 Uiso 1 1 calc R U . . .
H24C H 0.834255 0.992317 0.354113 0.090 Uiso 1 1 calc R U . . .
C26 C 0.6965(11) 0.5581(4) 0.0370(4) 0.110(3) Uani 1 1 d . . . . .
H26C H 0.669404 0.576081 -0.008007 0.132 Uiso 0.5 1 calc R U P A 1
H26D H 0.789281 0.575819 0.050534 0.132 Uiso 0.5 1 calc R U P A 1
H26A H 0.655987 0.562945 -0.008523 0.132 Uiso 0.5 1 calc R U P A -1
H26B H 0.786238 0.582753 0.042764 0.132 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7055(10) 0.4461(6) 0.0572(3) 0.074(2) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2419(3) . ?
Dy1 N1 2.380(3) . ?
Dy1 C10 2.648(4) . ?
Dy1 C6 2.658(4) . ?
Dy1 C8 2.649(4) . ?
Dy1 C20 2.653(4) . ?
Dy1 C19 2.624(4) . ?
Dy1 C9 2.640(4) . ?
Dy1 C16 2.677(4) . ?
Dy1 C17 2.663(4) . ?
Dy1 C18 2.642(4) . ?
Dy1 C7 2.639(4) . ?
I1 C2 2.091(4) . ?
I4 C5 2.077(3) . ?
I3 C4 2.075(4) . ?
I2 C3 2.060(4) . ?
Cl2 C26 1.722(6) . ?
Cl1A C26 1.629(12) . ?
N1 C5 1.372(5) . ?
N1 C2 1.361(5) . ?
C5 C4 1.375(5) . ?
C2 C3 1.371(5) . ?
C10 C6 1.411(6) . ?
C10 C9 1.412(6) . ?
C10 C15 1.495(6) . ?
C6 C11 1.496(6) . ?
C6 C7 1.418(6) . ?
C8 C9 1.415(6) . ?
C8 C7 1.421(6) . ?
C8 C13 1.497(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 C16 1.509(6) . ?
C20 C19 1.411(6) . ?
C20 C16 1.412(6) . ?
C20 C25 1.508(6) . ?
C19 C18 1.417(6) . ?
C19 C24 1.514(6) . ?
C4 C3 1.408(5) . ?
C9 C14 1.514(6) . ?
C16 C17 1.428(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 C7 1.502(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C17 C18 1.410(6) . ?
C17 C22 1.504(6) . ?
C18 C23 1.508(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 Cl1B 1.662(10) . ?

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 I1 62.03(7) . . ?
N1 Dy1 C10 83.60(11) . . ?
N1 Dy1 C6 92.10(12) . . ?
N1 Dy1 C8 134.84(12) . . ?
N1 Dy1 C20 81.03(12) . . ?
N1 Dy1 C19 96.69(12) . . ?
N1 Dy1 C9 107.53(13) . . ?
N1 Dy1 C16 99.58(11) . . ?
N1 Dy1 C17 129.86(11) . . ?
N1 Dy1 C18 127.69(11) . . ?
N1 Dy1 C7 122.75(13) . . ?
C10 Dy1 I1 102.07(9) . . ?
C10 Dy1 C6 30.84(12) . . ?
C10 Dy1 C8 51.29(13) . . ?
C10 Dy1 C20 152.49(12) . . ?
C10 Dy1 C16 176.41(11) . . ?
C10 Dy1 C17 146.13(12) . . ?
C6 Dy1 I1 80.11(9) . . ?
C6 Dy1 C16 146.62(12) . . ?
C6 Dy1 C17 132.71(13) . . ?
C8 Dy1 I1 122.77(10) . . ?
C8 Dy1 C6 51.20(13) . . ?
C8 Dy1 C20 138.04(13) . . ?
C8 Dy1 C16 125.58(13) . . ?
C8 Dy1 C17 94.98(13) . . ?
C20 Dy1 I1 90.65(10) . . ?
C20 Dy1 C6 170.36(13) . . ?
C20 Dy1 C16 30.72(12) . . ?
C20 Dy1 C17 51.31(12) . . ?
C19 Dy1 I1 121.65(10) . . ?
C19 Dy1 C10 130.61(13) . . ?
C19 Dy1 C6 158.15(13) . . ?
C19 Dy1 C8 110.54(14) . . ?
C19 Dy1 C20 31.00(13) . . ?
C19 Dy1 C9 107.11(13) . . ?
C19 Dy1 C16 50.96(12) . . ?
C19 Dy1 C17 51.36(12) . . ?
C19 Dy1 C18 31.22(13) . . ?
C19 Dy1 C7 138.15(14) . . ?
C9 Dy1 I1 130.62(9) . . ?
C9 Dy1 C10 30.98(13) . . ?
C9 Dy1 C6 51.06(12) . . ?
C9 Dy1 C8 31.04(14) . . ?
C9 Dy1 C20 137.56(13) . . ?
C9 Dy1 C16 147.46(13) . . ?
C9 Dy1 C17 117.78(13) . . ?
C9 Dy1 C18 97.37(13) . . ?
C16 Dy1 I1 78.11(8) . . ?
C17 Dy1 I1 99.55(9) . . ?
C17 Dy1 C16 31.02(12) . . ?
C18 Dy1 I1 128.17(9) . . ?
C18 Dy1 C10 128.18(12) . . ?
C18 Dy1 C6 137.57(13) . . ?
C18 Dy1 C8 86.84(13) . . ?
C18 Dy1 C20 51.27(13) . . ?
C18 Dy1 C16 50.90(12) . . ?
C18 Dy1 C17 30.82(12) . . ?
C7 Dy1 I1 91.60(10) . . ?
C7 Dy1 C10 51.38(12) . . ?
C7 Dy1 C6 31.06(13) . . ?
C7 Dy1 C8 31.18(13) . . ?
C7 Dy1 C20 153.71(13) . . ?
C7 Dy1 C9 51.42(12) . . ?
C7 Dy1 C16 125.08(12) . . ?
C7 Dy1 C17 102.55(13) . . ?
C7 Dy1 C18 108.88(13) . . ?
C2 I1 Dy1 68.22(10) . . ?
C5 N1 Dy1 143.9(2) . . ?
C2 N1 Dy1 111.1(2) . . ?
C2 N1 C5 104.2(3) . . ?
N1 C5 I4 121.4(3) . . ?
N1 C5 C4 111.2(3) . . ?
C4 C5 I4 127.4(3) . . ?
N1 C2 I1 118.4(3) . . ?
N1 C2 C3 113.0(3) . . ?
C3 C2 I1 128.5(3) . . ?
C6 C10 Dy1 75.0(2) . . ?
C6 C10 C9 108.0(4) . . ?
C6 C10 C15 124.6(4) . . ?
C9 C10 Dy1 74.2(2) . . ?
C9 C10 C15 126.9(4) . . ?
C15 C10 Dy1 123.8(3) . . ?
C10 C6 Dy1 74.2(2) . . ?
C10 C6 C11 124.9(4) . . ?
C10 C6 C7 108.2(4) . . ?
C11 C6 Dy1 124.9(3) . . ?
C7 C6 Dy1 73.7(2) . . ?
C7 C6 C11 126.3(4) . . ?
C9 C8 Dy1 74.1(2) . . ?
C9 C8 C7 107.7(4) . . ?
C9 C8 C13 126.0(5) . . ?
C7 C8 Dy1 74.0(2) . . ?
C7 C8 C13 124.7(5) . . ?
C13 C8 Dy1 128.7(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.4(2) . . ?
C19 C20 C16 107.8(3) . . ?
C19 C20 C25 125.8(4) . . ?
C16 C20 Dy1 75.6(2) . . ?
C16 C20 C25 126.1(4) . . ?
C25 C20 Dy1 121.7(3) . . ?
C20 C19 Dy1 75.6(2) . . ?
C20 C19 C18 108.2(3) . . ?
C20 C19 C24 128.0(4) . . ?
C18 C19 Dy1 75.1(2) . . ?
C18 C19 C24 123.2(4) . . ?
C24 C19 Dy1 122.1(3) . . ?
C5 C4 I3 126.5(3) . . ?
C5 C4 C3 106.7(3) . . ?
C3 C4 I3 126.7(3) . . ?
C10 C9 Dy1 74.8(2) . . ?
C10 C9 C8 108.4(3) . . ?
C10 C9 C14 124.9(5) . . ?
C8 C9 Dy1 74.8(2) . . ?
C8 C9 C14 126.5(5) . . ?
C14 C9 Dy1 121.7(3) . . ?
C2 C3 I2 126.8(3) . . ?
C2 C3 C4 104.9(3) . . ?
C4 C3 I2 128.2(3) . . ?
C21 C16 Dy1 126.9(3) . . ?
C20 C16 Dy1 73.7(2) . . ?
C20 C16 C21 125.9(4) . . ?
C20 C16 C17 108.3(3) . . ?
C17 C16 Dy1 74.0(2) . . ?
C17 C16 C21 124.9(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.0(2) . . ?
C16 C17 C22 125.1(4) . . ?
C18 C17 Dy1 73.8(2) . . ?
C18 C17 C16 107.3(3) . . ?
C18 C17 C22 127.3(4) . . ?
C22 C17 Dy1 122.1(3) . . ?
C19 C18 Dy1 73.7(2) . . ?
C19 C18 C23 125.4(4) . . ?
C17 C18 Dy1 75.4(2) . . ?
C17 C18 C19 108.3(4) . . ?
C17 C18 C23 124.8(4) . . ?
C23 C18 Dy1 127.9(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.2(2) . . ?
C6 C7 C8 107.7(4) . . ?
C6 C7 C12 126.3(5) . . ?
C8 C7 Dy1 74.8(2) . . ?
C8 C7 C12 125.7(5) . . ?
C12 C7 Dy1 120.6(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.7 . . ?
Cl2 C26 H26D 106.7 . . ?
Cl2 C26 H26A 108.4 . . ?
Cl2 C26 H26B 108.4 . . ?
Cl1A C26 Cl2 122.4(6) . . ?
Cl1A C26 H26C 106.7 . . ?
Cl1A C26 H26D 106.7 . . ?
Cl1A C26 H26A 95.2 . . ?
Cl1A C26 H26B 113.2 . . ?
Cl1A C26 Cl1B 13.2(6) . . ?
H26C C26 H26D 106.6 . . ?
H26C C26 H26A 13.7 . . ?
H26C C26 H26B 95.7 . . ?
H26D C26 H26A 117.9 . . ?
H26D C26 H26B 11.2 . . ?
H26A C26 H26B 107.5 . . ?
Cl1B C26 Cl2 115.5(4) . . ?
Cl1B C26 H26C 119.9 . . ?
Cl1B C26 H26D 100.1 . . ?
Cl1B C26 H26A 108.4 . . ?
Cl1B C26 H26B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 12.3(6) . . . . ?
Dy1 N1 C5 C4 -167.6(3) . . . . ?
Dy1 N1 C2 I1 -5.5(3) . . . . ?
Dy1 N1 C2 C3 171.9(3) . . . . ?
Dy1 C10 C6 C11 121.8(4) . . . . ?
Dy1 C10 C6 C7 -66.4(3) . . . . ?
Dy1 C10 C9 C8 67.9(3) . . . . ?
Dy1 C10 C9 C14 -118.3(4) . . . . ?
Dy1 C6 C7 C8 -68.3(3) . . . . ?
Dy1 C6 C7 C12 117.3(4) . . . . ?
Dy1 C8 C9 C10 -67.9(3) . . . . ?
Dy1 C8 C9 C14 118.4(4) . . . . ?
Dy1 C8 C7 C6 68.6(3) . . . . ?
Dy1 C8 C7 C12 -117.0(4) . . . . ?
Dy1 C20 C19 C18 -68.7(3) . . . . ?
Dy1 C20 C19 C24 119.7(4) . . . . ?
Dy1 C20 C16 C21 -124.1(4) . . . . ?
Dy1 C20 C16 C17 66.4(3) . . . . ?
Dy1 C19 C18 C17 -68.1(3) . . . . ?
Dy1 C19 C18 C23 125.2(4) . . . . ?
Dy1 C16 C17 C18 67.3(3) . . . . ?
Dy1 C16 C17 C22 -118.9(4) . . . . ?
Dy1 C17 C18 C19 66.9(3) . . . . ?
Dy1 C17 C18 C23 -126.3(4) . . . . ?
I1 C2 C3 I2 -5.2(5) . . . . ?
I1 C2 C3 C4 177.5(3) . . . . ?
I4 C5 C4 I3 -0.3(5) . . . . ?
I4 C5 C4 C3 -179.2(3) . . . . ?
I3 C4 C3 I2 3.2(5) . . . . ?
I3 C4 C3 C2 -179.6(3) . . . . ?
N1 C5 C4 I3 179.6(2) . . . . ?
N1 C5 C4 C3 0.7(4) . . . . ?
N1 C2 C3 I2 177.7(3) . . . . ?
N1 C2 C3 C4 0.4(4) . . . . ?
C5 N1 C2 I1 -177.4(2) . . . . ?
C5 N1 C2 C3 0.0(4) . . . . ?
C5 C4 C3 I2 -177.9(3) . . . . ?
C5 C4 C3 C2 -0.6(4) . . . . ?
C2 N1 C5 I4 179.5(2) . . . . ?
C2 N1 C5 C4 -0.4(4) . . . . ?
C10 C6 C7 Dy1 66.7(3) . . . . ?
C10 C6 C7 C8 -1.6(4) . . . . ?
C10 C6 C7 C12 -176.0(4) . . . . ?
C6 C10 C9 Dy1 -68.0(3) . . . . ?
C6 C10 C9 C8 -0.1(4) . . . . ?
C6 C10 C9 C14 173.7(4) . . . . ?
C21 C16 C17 Dy1 124.1(4) . . . . ?
C21 C16 C17 C18 -168.6(4) . . . . ?
C21 C16 C17 C22 5.2(6) . . . . ?
C20 C19 C18 Dy1 69.0(3) . . . . ?
C20 C19 C18 C17 0.9(4) . . . . ?
C20 C19 C18 C23 -165.7(4) . . . . ?
C20 C16 C17 Dy1 -66.3(3) . . . . ?
C20 C16 C17 C18 1.0(4) . . . . ?
C20 C16 C17 C22 174.8(4) . . . . ?
C19 C20 C16 Dy1 -66.8(3) . . . . ?
C19 C20 C16 C21 169.0(4) . . . . ?
C19 C20 C16 C17 -0.4(4) . . . . ?
C9 C10 C6 Dy1 67.5(3) . . . . ?
C9 C10 C6 C11 -170.7(4) . . . . ?
C9 C10 C6 C7 1.0(4) . . . . ?
C9 C8 C7 Dy1 -67.1(3) . . . . ?
C9 C8 C7 C6 1.6(4) . . . . ?
C9 C8 C7 C12 175.9(4) . . . . ?
C16 C20 C19 Dy1 68.3(3) . . . . ?
C16 C20 C19 C18 -0.3(4) . . . . ?
C16 C20 C19 C24 -171.9(4) . . . . ?
C16 C17 C18 Dy1 -68.1(3) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C16 C17 C18 C23 165.6(4) . . . . ?
C25 C20 C19 Dy1 -117.4(4) . . . . ?
C25 C20 C19 C18 173.9(4) . . . . ?
C25 C20 C19 C24 2.3(7) . . . . ?
C25 C20 C16 Dy1 118.9(4) . . . . ?
C25 C20 C16 C21 -5.2(7) . . . . ?
C25 C20 C16 C17 -174.6(4) . . . . ?
C15 C10 C6 Dy1 -121.0(4) . . . . ?
C15 C10 C6 C11 0.8(6) . . . . ?
C15 C10 C6 C7 172.6(4) . . . . ?
C15 C10 C9 Dy1 120.7(4) . . . . ?
C15 C10 C9 C8 -171.4(4) . . . . ?
C15 C10 C9 C14 2.4(6) . . . . ?
C11 C6 C7 Dy1 -121.7(4) . . . . ?
C11 C6 C7 C8 170.0(4) . . . . ?
C11 C6 C7 C12 -4.4(6) . . . . ?
C22 C17 C18 Dy1 118.2(4) . . . . ?
C22 C17 C18 C19 -174.8(4) . . . . ?
C22 C17 C18 C23 -8.1(7) . . . . ?
C7 C8 C9 Dy1 67.0(3) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C7 C8 C9 C14 -174.6(4) . . . . ?
C13 C8 C9 Dy1 -126.7(4) . . . . ?
C13 C8 C9 C10 165.4(4) . . . . ?
C13 C8 C9 C14 -8.3(7) . . . . ?
C13 C8 C7 Dy1 126.4(4) . . . . ?
C13 C8 C7 C6 -165.0(4) . . . . ?
C13 C8 C7 C12 9.4(7) . . . . ?
C24 C19 C18 Dy1 -118.9(4) . . . . ?
C24 C19 C18 C17 173.0(4) . . . . ?
C24 C19 C18 C23 6.4(6) . . . . ?

_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 2.640
_oxdiff_exptl_absorpt_empirical_full_min 0.625
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2YTIP
_database_code_depnum_ccdc_archive 'CCDC 2350214'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Cpstar2YTIP         
;
PROBLEM: diffrn_measured_fraction_theta_full value Low .      0.953 Why? 
RESPONSE: The completeness of this dataset is 95.3. Some of the very 
high angle data is missing, thus we do not observe complete coverage.
;
# end Validation Reply Form
_audit_creation_date             2024-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 I4 N Y, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 I4 N Y'
_chemical_formula_weight         1013.92
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.30610(10)
_cell_length_b                   14.2414(2)
_cell_length_c                   21.2495(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.465(2)
_cell_angle_gamma                90
_cell_volume                     3056.63(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10856
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      79.4960
_cell_measurement_theta_min      3.7570
_shelx_estimated_absorpt_T_max   0.220
_shelx_estimated_absorpt_T_min   0.052
_exptl_absorpt_coefficient_mu    36.121
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0828
2 -2 -1 0.0619
-1 -1 1 0.0901
0 0 1 0.0222
0 0 -1 0.0338
2 2 1 0.0515
-2 -2 1 0.0897
1 -1 -2 0.0471
-1 1 -2 0.0555
1 1 -2 0.0426
-2 -2 -1 0.0816
-1 1 2 0.0789

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17339
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.276
_diffrn_reflns_theta_min         3.760
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -33.00   0.50    0.46    --  -91.75  52.00 -11.00   50
  2  ω    -61.00 -16.00   0.50    0.11    --  -47.33 125.00 120.00   90
  3  ω    -60.00  25.00   0.50    0.11    --  -47.33  52.00 -11.00  170
  4  ω    -52.00 -22.00   0.50    0.46    --  -91.75  45.00 -60.00   60
  5  ω   -119.00 -35.00   0.50    0.11    --  -47.33 -52.00-156.00  168
  6  ω   -143.00-117.00   0.50    0.46    --  -91.75 -52.00-156.00   52
  7  ω   -157.00-112.00   0.50    0.46    --  -91.75 -77.00 -30.00   90
  8  ω     46.00  92.00   0.50    0.46    --  113.25 -77.00 150.00   92
  9  ω     46.00  93.00   0.50    0.46    --  113.25 -77.00  90.00   94
 10  ω     42.00  92.00   0.50    0.46    --  113.25 -77.00 120.00  100
 11  ω     43.00  72.00   0.50    0.46    --  113.25 -77.00 -90.00   58
 12  ω     42.00  67.00   0.50    0.46    --  113.25 -77.00-150.00   50
 13  ω     43.00  82.00   0.50    0.46    --  113.25 -77.00-180.00   78
 14  ω     42.00  67.00   0.50    0.46    --  113.25 -61.00 -90.00   50
 15  ω     52.00  77.00   0.50    0.46    --  113.25 -77.00 -60.00   50
 16  ω     42.00  67.00   0.50    0.46    --  113.25 -61.00   0.00   50
 17  ω     42.00  67.00   0.50    0.46    --  113.25 -61.00  60.00   50
 18  ω     42.00  67.00   0.50    0.46    --  113.25 -61.00  90.00   50
 19  ω     42.00  69.00   0.50    0.46    --  113.25 -61.00 -60.00   54
 20  ω      7.00  44.00   0.50    0.11    --   47.33 -52.00-156.00   74
 21  ω     42.00  67.00   0.50    0.46    --  113.25 -61.00-180.00   50
 22  ω     79.00 104.00   0.50    0.46    --  113.25 -94.00-180.00   50
 23  ω     47.00  84.00   0.50    0.46    --  113.25 -94.00-120.00   74
 24  ω     62.00  89.00   0.50    0.11    --   47.33-125.00  60.00   54
 25  ω    121.00 148.00   0.50    0.46    --  113.25  77.00 -90.00   54
 26  ω    151.00 176.50   0.50    0.46    --  113.25  77.00 -90.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5186
_reflns_number_total             5979
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.382
_refine_diff_density_min         -2.176
_refine_diff_density_rms         0.332
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5979
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1365P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl2A \\sim Cl3A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl3A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl2A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I1 I 0.47466(4) 0.38833(3) 0.71640(2) 0.03081(16) Uani 1 1 d . . . . .
I4 I 0.18023(4) 0.06017(3) 0.79751(2) 0.03332(16) Uani 1 1 d . . . . .
I3 I 0.51767(5) 0.06623(3) 0.91851(2) 0.03343(16) Uani 1 1 d . . . . .
I2 I 0.70869(5) 0.28393(3) 0.86858(3) 0.04030(17) Uani 1 1 d . . . . .
Y1 Y 0.19432(6) 0.28683(4) 0.66043(3) 0.02652(17) Uani 1 1 d . . . . .
Cl1 Cl 0.3877(2) 0.36885(16) 0.91991(11) 0.0464(5) Uani 1 1 d . . . . .
Cl3A Cl 0.3043(14) 0.5567(8) 0.9447(5) 0.049(2) Uani 0.5 1 d . U P A 1
N1 N 0.3238(6) 0.2278(4) 0.7569(3) 0.0309(13) Uani 1 1 d . . . . .
C5 C 0.3333(7) 0.1568(5) 0.8008(4) 0.0313(14) Uani 1 1 d . . . . .
C17 C 0.1129(7) 0.4304(5) 0.7212(4) 0.0301(14) Uani 1 1 d . . . . .
C9 C 0.1186(7) 0.2010(5) 0.5492(4) 0.0311(14) Uani 1 1 d . . . . .
C10 C 0.1733(8) 0.1294(5) 0.5936(4) 0.0322(15) Uani 1 1 d . . . . .
C16 C 0.0423(7) 0.3514(5) 0.7376(4) 0.0317(15) Uani 1 1 d . . . . .
C19 C -0.0286(8) 0.3815(5) 0.6297(4) 0.0340(15) Uani 1 1 d . . . . .
C4 C 0.4527(7) 0.1577(5) 0.8433(4) 0.0306(14) Uani 1 1 d . . . . .
C6 C 0.3119(8) 0.1456(5) 0.6132(4) 0.0343(15) Uani 1 1 d . . . . .
C8 C 0.2250(7) 0.2612(5) 0.5407(4) 0.0312(14) Uani 1 1 d . . . . .
C7 C 0.3439(7) 0.2271(5) 0.5789(4) 0.0314(14) Uani 1 1 d . . . . .
C12 C 0.4808(7) 0.2597(6) 0.5757(4) 0.0372(16) Uani 1 1 d . . . . .
H12A H 0.481790 0.328338 0.572766 0.056 Uiso 1 1 calc R U . . .
H12B H 0.507434 0.232485 0.537871 0.056 Uiso 1 1 calc R U . . .
H12C H 0.542755 0.239518 0.614541 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4402(7) 0.2740(5) 0.7732(4) 0.0314(15) Uani 1 1 d . . . . .
C11 C 0.4094(8) 0.0823(6) 0.6556(4) 0.0382(17) Uani 1 1 d . . . . .
H11A H 0.478806 0.120531 0.681885 0.057 Uiso 1 1 calc R U . . .
H11B H 0.449507 0.039471 0.628796 0.057 Uiso 1 1 calc R U . . .
H11C H 0.363441 0.045919 0.683582 0.057 Uiso 1 1 calc R U . . .
C14 C -0.0161(8) 0.1975(6) 0.5072(4) 0.0382(17) Uani 1 1 d . . . . .
H14A H -0.079647 0.173086 0.531890 0.057 Uiso 1 1 calc R U . . .
H14B H -0.014365 0.156223 0.470499 0.057 Uiso 1 1 calc R U . . .
H14C H -0.042708 0.260813 0.491785 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5252(7) 0.2343(5) 0.8259(4) 0.0301(14) Uani 1 1 d . . . . .
C20 C -0.0458(7) 0.3215(6) 0.6809(4) 0.0349(16) Uani 1 1 d . . . . .
C21 C 0.0473(9) 0.3158(6) 0.8039(4) 0.0418(18) Uani 1 1 d . . . . .
H21A H -0.001680 0.256537 0.801958 0.063 Uiso 1 1 calc R U . . .
H21B H 0.007209 0.362099 0.828286 0.063 Uiso 1 1 calc R U . . .
H21C H 0.139685 0.305297 0.825011 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2153(9) 0.3405(6) 0.4930(5) 0.0407(18) Uani 1 1 d . . . . .
H13A H 0.125794 0.367052 0.485548 0.061 Uiso 1 1 calc R U . . .
H13B H 0.233917 0.316675 0.452490 0.061 Uiso 1 1 calc R U . . .
H13C H 0.279756 0.389277 0.510102 0.061 Uiso 1 1 calc R U . . .
C15 C 0.0972(9) 0.0454(6) 0.6100(5) 0.0420(18) Uani 1 1 d . . . . .
H15A H 0.151901 0.010282 0.645228 0.063 Uiso 1 1 calc R U . . .
H15B H 0.074032 0.004680 0.572240 0.063 Uiso 1 1 calc R U . . .
H15C H 0.016081 0.066575 0.623154 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2001(8) 0.4912(6) 0.7710(5) 0.0399(18) Uani 1 1 d . . . . .
H22A H 0.265247 0.451686 0.798905 0.060 Uiso 1 1 calc R U . . .
H22B H 0.145283 0.523679 0.796947 0.060 Uiso 1 1 calc R U . . .
H22C H 0.246231 0.537612 0.749387 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0707(8) 0.4490(5) 0.6543(4) 0.0329(15) Uani 1 1 d . . . . .
C25 C -0.1484(8) 0.2469(6) 0.6775(5) 0.045(2) Uani 1 1 d . . . . .
H25A H -0.172401 0.223258 0.633355 0.068 Uiso 1 1 calc R U . . .
H25B H -0.227091 0.273009 0.690407 0.068 Uiso 1 1 calc R U . . .
H25C H -0.113215 0.195229 0.706348 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1129(9) 0.5311(6) 0.6183(5) 0.045(2) Uani 1 1 d . . . . .
H23A H 0.198008 0.555088 0.641698 0.068 Uiso 1 1 calc R U . . .
H23B H 0.046019 0.580799 0.614569 0.068 Uiso 1 1 calc R U . . .
H23C H 0.121931 0.510709 0.575376 0.068 Uiso 1 1 calc R U . . .
C24 C -0.1198(9) 0.3919(7) 0.5649(5) 0.047(2) Uani 1 1 d . . . . .
H24A H -0.067078 0.402189 0.531908 0.070 Uiso 1 1 calc R U . . .
H24B H -0.178846 0.445556 0.565906 0.070 Uiso 1 1 calc R U . . .
H24C H -0.172627 0.334604 0.554946 0.070 Uiso 1 1 calc R U . . .
C26 C 0.2895(19) 0.4402(8) 0.9587(8) 0.085(5) Uani 1 1 d . . . . .
H26C H 0.195611 0.421730 0.944321 0.102 Uiso 0.5 1 calc R U P A 1
H26D H 0.313873 0.428746 1.005490 0.102 Uiso 0.5 1 calc R U P A 1
H26A H 0.196170 0.430403 0.936965 0.102 Uiso 0.5 1 calc R U P A -1
H26B H 0.298111 0.416310 1.003070 0.102 Uiso 0.5 1 calc R U P A -1
Cl2A Cl 0.3155(18) 0.5546(10) 0.9634(10) 0.104(6) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Y1 3.2382(7) . ?
I1 C2 2.099(8) . ?
I4 C5 2.084(7) . ?
I3 C4 2.067(8) . ?
I2 C3 2.054(7) . ?
Y1 N1 2.367(7) . ?
Y1 C17 2.643(7) . ?
Y1 C9 2.637(7) . ?
Y1 C10 2.639(7) . ?
Y1 C16 2.647(7) . ?
Y1 C19 2.632(7) . ?
Y1 C6 2.646(7) . ?
Y1 C8 2.651(8) . ?
Y1 C7 2.677(8) . ?
Y1 C20 2.643(7) . ?
Y1 C18 2.628(7) . ?
Cl1 C26 1.751(11) . ?
Cl3A C26 1.698(16) . ?
N1 C5 1.366(9) . ?
N1 C2 1.352(10) . ?
C5 C4 1.373(10) . ?
C17 C16 1.420(10) . ?
C17 C22 1.517(10) . ?
C17 C18 1.427(12) . ?
C9 C10 1.428(10) . ?
C9 C8 1.430(11) . ?
C9 C14 1.495(10) . ?
C10 C6 1.424(11) . ?
C10 C15 1.509(11) . ?
C16 C20 1.421(11) . ?
C16 C21 1.488(12) . ?
C19 C20 1.423(12) . ?
C19 C18 1.426(11) . ?
C19 C24 1.512(12) . ?
C4 C3 1.413(10) . ?
C6 C7 1.443(11) . ?
C6 C11 1.508(10) . ?
C8 C7 1.414(10) . ?
C8 C13 1.507(11) . ?
C7 C12 1.500(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 C3 1.396(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 C25 1.491(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 C23 1.507(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl2A 1.652(19) . ?

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
C2 I1 Y1 67.9(2) . . ?
N1 Y1 I1 62.11(14) . . ?
N1 Y1 C17 91.7(2) . . ?
N1 Y1 C9 128.8(2) . . ?
N1 Y1 C10 97.8(2) . . ?
N1 Y1 C16 83.6(2) . . ?
N1 Y1 C19 135.3(2) . . ?
N1 Y1 C6 80.6(2) . . ?
N1 Y1 C8 128.9(2) . . ?
N1 Y1 C7 98.6(2) . . ?
N1 Y1 C20 108.0(2) . . ?
N1 Y1 C18 122.6(2) . . ?
C17 Y1 I1 79.74(15) . . ?
C17 Y1 C16 31.1(2) . . ?
C17 Y1 C6 170.8(2) . . ?
C17 Y1 C8 133.3(2) . . ?
C17 Y1 C7 147.4(2) . . ?
C17 Y1 C20 51.4(2) . . ?
C9 Y1 I1 128.27(17) . . ?
C9 Y1 C17 136.9(2) . . ?
C9 Y1 C10 31.4(2) . . ?
C9 Y1 C16 127.6(2) . . ?
C9 Y1 C6 52.0(2) . . ?
C9 Y1 C8 31.4(2) . . ?
C9 Y1 C7 51.6(2) . . ?
C9 Y1 C20 96.6(2) . . ?
C10 Y1 I1 123.26(17) . . ?
C10 Y1 C17 156.9(2) . . ?
C10 Y1 C16 129.2(2) . . ?
C10 Y1 C6 31.3(2) . . ?
C10 Y1 C8 51.6(2) . . ?
C10 Y1 C7 51.5(2) . . ?
C10 Y1 C20 105.5(2) . . ?
C16 Y1 I1 102.25(16) . . ?
C16 Y1 C8 147.2(2) . . ?
C16 Y1 C7 177.6(2) . . ?
C19 Y1 I1 122.26(18) . . ?
C19 Y1 C17 51.6(2) . . ?
C19 Y1 C9 85.8(2) . . ?
C19 Y1 C10 109.1(2) . . ?
C19 Y1 C16 51.8(2) . . ?
C19 Y1 C6 137.5(3) . . ?
C19 Y1 C8 95.6(2) . . ?
C19 Y1 C7 126.1(2) . . ?
C19 Y1 C20 31.3(3) . . ?
C6 Y1 I1 92.08(18) . . ?
C6 Y1 C16 150.5(2) . . ?
C6 Y1 C8 51.7(2) . . ?
C6 Y1 C7 31.4(2) . . ?
C8 Y1 I1 98.41(16) . . ?
C8 Y1 C7 30.8(2) . . ?
C7 Y1 I1 78.07(16) . . ?
C20 Y1 I1 130.72(17) . . ?
C20 Y1 C16 31.2(2) . . ?
C20 Y1 C6 135.9(2) . . ?
C20 Y1 C8 118.6(2) . . ?
C20 Y1 C7 147.6(2) . . ?
C18 Y1 I1 90.82(18) . . ?
C18 Y1 C17 31.4(3) . . ?
C18 Y1 C9 108.0(3) . . ?
C18 Y1 C10 137.1(3) . . ?
C18 Y1 C16 52.0(2) . . ?
C18 Y1 C19 31.5(2) . . ?
C18 Y1 C6 154.5(3) . . ?
C18 Y1 C8 102.9(2) . . ?
C18 Y1 C7 125.7(2) . . ?
C18 Y1 C20 51.9(2) . . ?
C5 N1 Y1 143.7(5) . . ?
C2 N1 Y1 111.6(5) . . ?
C2 N1 C5 104.2(6) . . ?
N1 C5 I4 120.9(5) . . ?
N1 C5 C4 112.1(6) . . ?
C4 C5 I4 127.0(6) . . ?
C16 C17 Y1 74.6(4) . . ?
C16 C17 C22 122.9(7) . . ?
C16 C17 C18 108.7(7) . . ?
C22 C17 Y1 125.5(5) . . ?
C18 C17 Y1 73.7(4) . . ?
C18 C17 C22 127.6(7) . . ?
C10 C9 Y1 74.4(4) . . ?
C10 C9 C8 107.4(6) . . ?
C10 C9 C14 124.6(7) . . ?
C8 C9 Y1 74.8(4) . . ?
C8 C9 C14 126.1(7) . . ?
C14 C9 Y1 128.7(5) . . ?
C9 C10 Y1 74.2(4) . . ?
C9 C10 C15 124.3(7) . . ?
C6 C10 Y1 74.7(4) . . ?
C6 C10 C9 108.5(6) . . ?
C6 C10 C15 126.8(7) . . ?
C15 C10 Y1 122.7(5) . . ?
C17 C16 Y1 74.3(4) . . ?
C17 C16 C20 107.6(7) . . ?
C17 C16 C21 125.3(7) . . ?
C20 C16 Y1 74.3(4) . . ?
C20 C16 C21 126.6(7) . . ?
C21 C16 Y1 123.7(5) . . ?
C20 C19 Y1 74.8(4) . . ?
C20 C19 C18 108.3(7) . . ?
C20 C19 C24 127.3(8) . . ?
C18 C19 Y1 74.1(4) . . ?
C18 C19 C24 122.6(8) . . ?
C24 C19 Y1 129.1(6) . . ?
C5 C4 I3 127.8(6) . . ?
C5 C4 C3 106.6(6) . . ?
C3 C4 I3 125.6(5) . . ?
C10 C6 Y1 74.1(4) . . ?
C10 C6 C7 107.4(7) . . ?
C10 C6 C11 126.0(7) . . ?
C7 C6 Y1 75.4(4) . . ?
C7 C6 C11 126.2(7) . . ?
C11 C6 Y1 121.9(5) . . ?
C9 C8 Y1 73.8(4) . . ?
C9 C8 C13 125.7(7) . . ?
C7 C8 Y1 75.6(5) . . ?
C7 C8 C9 108.7(7) . . ?
C7 C8 C13 125.2(7) . . ?
C13 C8 Y1 122.5(5) . . ?
C6 C7 Y1 73.1(4) . . ?
C6 C7 C12 125.7(7) . . ?
C8 C7 Y1 73.6(5) . . ?
C8 C7 C6 107.9(7) . . ?
C8 C7 C12 125.7(7) . . ?
C12 C7 Y1 126.7(5) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C2 I1 118.3(6) . . ?
N1 C2 C3 113.0(7) . . ?
C3 C2 I1 128.6(6) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C3 I2 129.7(6) . . ?
C2 C3 I2 126.2(5) . . ?
C2 C3 C4 104.0(6) . . ?
C16 C20 Y1 74.5(4) . . ?
C16 C20 C19 108.2(7) . . ?
C16 C20 C25 125.7(8) . . ?
C19 C20 Y1 73.9(4) . . ?
C19 C20 C25 125.8(8) . . ?
C25 C20 Y1 122.5(5) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 Y1 74.9(4) . . ?
C17 C18 C23 126.0(8) . . ?
C19 C18 Y1 74.4(4) . . ?
C19 C18 C17 107.2(7) . . ?
C19 C18 C23 126.5(8) . . ?
C23 C18 Y1 121.4(5) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl1 C26 H26C 108.8 . . ?
Cl1 C26 H26D 108.8 . . ?
Cl1 C26 H26A 107.3 . . ?
Cl1 C26 H26B 107.3 . . ?
Cl3A C26 Cl1 113.8(8) . . ?
Cl3A C26 H26C 108.8 . . ?
Cl3A C26 H26D 108.8 . . ?
Cl3A C26 H26A 99.7 . . ?
Cl3A C26 H26B 120.5 . . ?
H26C C26 H26D 107.7 . . ?
H26C C26 H26A 11.6 . . ?
H26C C26 H26B 95.7 . . ?
H26D C26 H26A 118.3 . . ?
H26D C26 H26B 13.9 . . ?
H26A C26 H26B 106.9 . . ?
Cl2A C26 Cl1 119.9(10) . . ?
Cl2A C26 Cl3A 13.3(10) . . ?
Cl2A C26 H26C 114.7 . . ?
Cl2A C26 H26D 95.5 . . ?
Cl2A C26 H26A 107.3 . . ?
Cl2A C26 H26B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C2 C3 I2 5.1(10) . . . . ?
I1 C2 C3 C4 -177.6(5) . . . . ?
I4 C5 C4 I3 -1.6(10) . . . . ?
I4 C5 C4 C3 178.4(6) . . . . ?
I3 C4 C3 I2 -2.7(10) . . . . ?
I3 C4 C3 C2 -179.8(5) . . . . ?
Y1 N1 C5 I4 -8.3(12) . . . . ?
Y1 N1 C5 C4 170.0(6) . . . . ?
Y1 N1 C2 I1 4.1(7) . . . . ?
Y1 N1 C2 C3 -173.3(5) . . . . ?
Y1 C17 C16 C20 -67.4(5) . . . . ?
Y1 C17 C16 C21 120.5(7) . . . . ?
Y1 C17 C18 C19 68.0(5) . . . . ?
Y1 C17 C18 C23 -118.1(8) . . . . ?
Y1 C9 C10 C6 -67.4(5) . . . . ?
Y1 C9 C10 C15 119.2(8) . . . . ?
Y1 C9 C8 C7 68.2(5) . . . . ?
Y1 C9 C8 C13 -118.7(8) . . . . ?
Y1 C10 C6 C7 -68.7(5) . . . . ?
Y1 C10 C6 C11 118.2(8) . . . . ?
Y1 C16 C20 C19 -66.8(5) . . . . ?
Y1 C16 C20 C25 119.1(8) . . . . ?
Y1 C19 C20 C16 67.2(5) . . . . ?
Y1 C19 C20 C25 -118.7(8) . . . . ?
Y1 C19 C18 C17 -68.3(5) . . . . ?
Y1 C19 C18 C23 117.8(8) . . . . ?
Y1 C6 C7 C8 -65.9(6) . . . . ?
Y1 C6 C7 C12 123.5(7) . . . . ?
Y1 C8 C7 C6 65.6(5) . . . . ?
Y1 C8 C7 C12 -123.8(7) . . . . ?
N1 C5 C4 I3 -179.8(5) . . . . ?
N1 C5 C4 C3 0.1(9) . . . . ?
N1 C2 C3 I2 -177.8(5) . . . . ?
N1 C2 C3 C4 -0.6(9) . . . . ?
C5 N1 C2 I1 178.0(5) . . . . ?
C5 N1 C2 C3 0.7(9) . . . . ?
C5 C4 C3 I2 177.4(6) . . . . ?
C5 C4 C3 C2 0.3(8) . . . . ?
C17 C16 C20 Y1 67.4(5) . . . . ?
C17 C16 C20 C19 0.6(8) . . . . ?
C17 C16 C20 C25 -173.5(7) . . . . ?
C9 C10 C6 Y1 67.1(5) . . . . ?
C9 C10 C6 C7 -1.6(9) . . . . ?
C9 C10 C6 C11 -174.7(7) . . . . ?
C9 C8 C7 Y1 -67.0(5) . . . . ?
C9 C8 C7 C6 -1.4(9) . . . . ?
C9 C8 C7 C12 169.2(7) . . . . ?
C10 C9 C8 Y1 -67.8(5) . . . . ?
C10 C9 C8 C7 0.4(9) . . . . ?
C10 C9 C8 C13 173.5(8) . . . . ?
C10 C6 C7 Y1 67.8(5) . . . . ?
C10 C6 C7 C8 1.9(9) . . . . ?
C10 C6 C7 C12 -168.8(7) . . . . ?
C16 C17 C18 Y1 -66.9(5) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C16 C17 C18 C23 175.0(7) . . . . ?
C8 C9 C10 Y1 68.1(5) . . . . ?
C8 C9 C10 C6 0.7(9) . . . . ?
C8 C9 C10 C15 -172.7(7) . . . . ?
C2 N1 C5 I4 -178.9(5) . . . . ?
C2 N1 C5 C4 -0.5(9) . . . . ?
C11 C6 C7 Y1 -119.1(8) . . . . ?
C11 C6 C7 C8 175.0(8) . . . . ?
C11 C6 C7 C12 4.4(13) . . . . ?
C14 C9 C10 Y1 -126.5(8) . . . . ?
C14 C9 C10 C6 166.1(7) . . . . ?
C14 C9 C10 C15 -7.3(12) . . . . ?
C14 C9 C8 Y1 127.1(8) . . . . ?
C14 C9 C8 C7 -164.7(7) . . . . ?
C14 C9 C8 C13 8.4(13) . . . . ?
C20 C19 C18 Y1 67.6(5) . . . . ?
C20 C19 C18 C17 -0.7(9) . . . . ?
C20 C19 C18 C23 -174.6(7) . . . . ?
C21 C16 C20 Y1 -120.6(7) . . . . ?
C21 C16 C20 C19 172.6(7) . . . . ?
C21 C16 C20 C25 -1.4(12) . . . . ?
C13 C8 C7 Y1 119.9(8) . . . . ?
C13 C8 C7 C6 -174.5(8) . . . . ?
C13 C8 C7 C12 -3.9(13) . . . . ?
C15 C10 C6 Y1 -119.6(8) . . . . ?
C15 C10 C6 C7 171.7(8) . . . . ?
C15 C10 C6 C11 -1.5(13) . . . . ?
C22 C17 C16 Y1 -122.6(7) . . . . ?
C22 C17 C16 C20 170.0(7) . . . . ?
C22 C17 C16 C21 -2.2(11) . . . . ?
C22 C17 C18 Y1 122.6(7) . . . . ?
C22 C17 C18 C19 -169.4(7) . . . . ?
C22 C17 C18 C23 4.6(13) . . . . ?
C18 C17 C16 Y1 66.4(5) . . . . ?
C18 C17 C16 C20 -1.0(8) . . . . ?
C18 C17 C16 C21 -173.2(7) . . . . ?
C18 C19 C20 Y1 -67.2(5) . . . . ?
C18 C19 C20 C16 0.0(8) . . . . ?
C18 C19 C20 C25 174.1(7) . . . . ?
C24 C19 C20 Y1 127.9(8) . . . . ?
C24 C19 C20 C16 -164.9(8) . . . . ?
C24 C19 C20 C25 9.2(13) . . . . ?
C24 C19 C18 Y1 -126.6(8) . . . . ?
C24 C19 C18 C17 165.1(7) . . . . ?
C24 C19 C18 C23 -8.8(13) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP230K
_database_code_depnum_ccdc_archive 'CCDC 2350210'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3816(2)
_cell_length_b                   14.3751(3)
_cell_length_c                   21.3967(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.960(2)
_cell_angle_gamma                90
_cell_volume                     3123.84(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18199
_cell_measurement_temperature    230.0(1)
_cell_measurement_theta_max      30.8400
_cell_measurement_theta_min      2.8520
_shelx_estimated_absorpt_T_max   0.531
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    6.531
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 1 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-6 6 -22 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0044 -1.0313 0.1432 -0.0783 -0.0142 0.0325
-1.0172 0.9856 0.0118 0.0038 0.0040 0.0859
1.0044 1.0313 -0.1432 0.0783 0.0142 -0.0325
1.0172 -0.9856 -0.0118 -0.0038 -0.0040 -0.0859
-0.0137 -0.0326 -0.9981 -0.0100 0.0322 0.0044
0.0137 0.0326 0.9981 0.0100 -0.0322 -0.0044
-0.9899 1.0509 2.0080 0.0239 -0.0605 0.0770
0.9899 -1.0509 -2.0080 -0.0239 0.0605 -0.0770
1.0309 -0.9529 0.9863 0.0063 -0.0363 -0.0903
0.0210 1.0738 1.9305 0.0612 -0.0554 0.0178
2.0418 -0.9300 0.9088 0.0435 -0.0312 -0.1495
-0.0338 0.9431 -2.0619 0.0210 0.0736 0.0356
-1.0382 -0.0882 -1.9187 -0.0574 0.0594 0.0681
-0.9835 0.0424 2.0737 -0.0172 -0.0696 0.0503
-6.1701 6.4635 -22.4183 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39034
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.617
_diffrn_reflns_theta_min         2.455
_diffrn_ambient_temperature      230.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0365683000
_diffrn_orient_matrix_UB_12      0.0414832000
_diffrn_orient_matrix_UB_13      0.0082094000
_diffrn_orient_matrix_UB_21      0.0023603000
_diffrn_orient_matrix_UB_22      0.0069087000
_diffrn_orient_matrix_UB_23      -0.0325676000
_diffrn_orient_matrix_UB_31      -0.0594628000
_diffrn_orient_matrix_UB_32      0.0257956000
_diffrn_orient_matrix_UB_33      -0.0044812000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6954
_reflns_number_total             8896
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8896
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80405(2) 0.71563(2) 0.33902(2) 0.02507(6) Uani 1 1 d . . . . .
I1 I 0.52412(3) 0.61681(2) 0.28026(2) 0.03679(7) Uani 1 1 d . . . . .
I4 I 0.82182(3) 0.93961(2) 0.20046(2) 0.04261(8) Uani 1 1 d . . . . .
I3 I 0.48566(3) 0.93802(2) 0.08198(2) 0.04315(8) Uani 1 1 d . . . . .
I2 I 0.29318(3) 0.72325(2) 0.12963(2) 0.05684(10) Uani 1 1 d . . . . .
Cl2 Cl 0.60866(17) 0.62695(11) 0.07913(8) 0.0744(4) Uani 1 1 d . . . . .
Cl1A Cl 0.6944(12) 0.4439(8) 0.0382(6) 0.135(4) Uani 0.5 1 d . U P A 1
N1 N 0.6780(3) 0.7744(2) 0.24130(16) 0.0290(7) Uani 1 1 d . . . . .
C5 C 0.6692(4) 0.8457(3) 0.19801(19) 0.0281(7) Uani 1 1 d . . . . .
C2 C 0.5605(4) 0.7294(3) 0.22488(19) 0.0293(8) Uani 1 1 d . . . . .
C10 C 0.9574(4) 0.6485(3) 0.2647(2) 0.0341(9) Uani 1 1 d . . . . .
C6 C 0.8878(4) 0.5716(3) 0.2809(2) 0.0353(9) Uani 1 1 d . . . . .
C8 C 1.0276(4) 0.6215(3) 0.3718(2) 0.0400(10) Uani 1 1 d . . . . .
C21 C 0.5206(5) 0.7372(4) 0.4243(3) 0.0557(14) Uani 1 1 d . . . . .
H21A H 0.457410 0.751691 0.385382 0.084 Uiso 1 1 calc R U . . .
H21B H 0.493380 0.766566 0.460337 0.084 Uiso 1 1 calc R U . . .
H21C H 0.524742 0.670391 0.430566 0.084 Uiso 1 1 calc R U . . .
C20 C 0.6809(4) 0.8531(3) 0.3853(2) 0.0366(9) Uani 1 1 d . . . . .
C19 C 0.8175(5) 0.8721(3) 0.4033(2) 0.0384(10) Uani 1 1 d . . . . .
C4 C 0.5489(4) 0.8450(3) 0.1553(2) 0.0308(8) Uani 1 1 d . . . . .
C9 C 1.0423(4) 0.6799(3) 0.3207(2) 0.0377(10) Uani 1 1 d . . . . .
C3 C 0.4784(4) 0.7691(3) 0.1732(2) 0.0310(8) Uani 1 1 d . . . . .
C16 C 0.6551(4) 0.7733(3) 0.4192(2) 0.0313(8) Uani 1 1 d . . . . .
C25 C 0.5799(6) 0.9123(4) 0.3427(3) 0.0621(16) Uani 1 1 d . . . . .
H25A H 0.623049 0.951279 0.316191 0.093 Uiso 1 1 calc R U . . .
H25B H 0.535358 0.951171 0.368594 0.093 Uiso 1 1 calc R U . . .
H25C H 0.516088 0.872528 0.315615 0.093 Uiso 1 1 calc R U . . .
C15 C 0.9525(6) 0.6816(4) 0.1980(3) 0.0606(14) Uani 1 1 d . . . . .
H15A H 0.861695 0.684201 0.175021 0.091 Uiso 1 1 calc R U . . .
H15B H 1.001412 0.638910 0.176561 0.091 Uiso 1 1 calc R U . . .
H15C H 0.991415 0.743081 0.199218 0.091 Uiso 1 1 calc R U . . .
C12 C 0.8875(6) 0.4752(3) 0.3832(3) 0.0674(17) Uani 1 1 d . . . . .
H12A H 0.900543 0.491426 0.428101 0.101 Uiso 1 1 calc R U . . .
H12B H 0.939836 0.420777 0.378389 0.101 Uiso 1 1 calc R U . . .
H12C H 0.795185 0.461762 0.366691 0.101 Uiso 1 1 calc R U . . .
C11 C 0.8012(5) 0.5085(4) 0.2338(3) 0.0638(16) Uani 1 1 d . . . . .
H11A H 0.751106 0.468294 0.256358 0.096 Uiso 1 1 calc R U . . .
H11B H 0.855465 0.470818 0.211861 0.096 Uiso 1 1 calc R U . . .
H11C H 0.741195 0.545718 0.202896 0.096 Uiso 1 1 calc R U . . .
C14 C 1.1453(6) 0.7555(4) 0.3237(4) 0.0724(19) Uani 1 1 d . . . . .
H14A H 1.124857 0.792829 0.285098 0.109 Uiso 1 1 calc R U . . .
H14B H 1.231347 0.727320 0.327245 0.109 Uiso 1 1 calc R U . . .
H14C H 1.145398 0.794839 0.360536 0.109 Uiso 1 1 calc R U . . .
C17 C 0.7748(4) 0.7428(3) 0.4582(2) 0.0340(9) Uani 1 1 d . . . . .
C18 C 0.8744(4) 0.8044(3) 0.4492(2) 0.0341(9) Uani 1 1 d . . . . .
C22 C 0.7890(6) 0.6652(4) 0.5067(2) 0.0543(13) Uani 1 1 d . . . . .
H22A H 0.707195 0.630480 0.500837 0.081 Uiso 1 1 calc R U . . .
H22B H 0.809218 0.691228 0.549432 0.081 Uiso 1 1 calc R U . . .
H22C H 0.859558 0.623932 0.500964 0.081 Uiso 1 1 calc R U . . .
C7 C 0.9292(4) 0.5549(3) 0.3469(2) 0.0380(10) Uani 1 1 d . . . . .
C23 C 1.0105(5) 0.8116(4) 0.4907(3) 0.0595(14) Uani 1 1 d . . . . .
H23A H 1.033987 0.752883 0.512425 0.089 Uiso 1 1 calc R U . . .
H23B H 1.011751 0.860493 0.522122 0.089 Uiso 1 1 calc R U . . .
H23C H 1.073415 0.826150 0.464358 0.089 Uiso 1 1 calc R U . . .
C13 C 1.1187(6) 0.6149(5) 0.4361(3) 0.0731(19) Uani 1 1 d . . . . .
H13A H 1.165173 0.673347 0.445931 0.110 Uiso 1 1 calc R U . . .
H13B H 1.181744 0.565244 0.435603 0.110 Uiso 1 1 calc R U . . .
H13C H 1.067971 0.601814 0.468440 0.110 Uiso 1 1 calc R U . . .
C24 C 0.8882(7) 0.9571(4) 0.3864(3) 0.0654(17) Uani 1 1 d . . . . .
H24A H 0.966565 0.938101 0.371651 0.098 Uiso 1 1 calc R U . . .
H24B H 0.913192 0.996399 0.423771 0.098 Uiso 1 1 calc R U . . .
H24C H 0.830502 0.991403 0.352777 0.098 Uiso 1 1 calc R U . . .
C26 C 0.6973(11) 0.5590(4) 0.0373(4) 0.112(4) Uani 1 1 d . . . . .
H26C H 0.670973 0.577779 -0.007547 0.135 Uiso 0.5 1 calc R U P A 1
H26D H 0.789701 0.577338 0.051412 0.135 Uiso 0.5 1 calc R U P A 1
H26A H 0.658428 0.564359 -0.008349 0.135 Uiso 0.5 1 calc R U P A -1
H26B H 0.787443 0.583119 0.044090 0.135 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7031(11) 0.4474(6) 0.0576(3) 0.078(2) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2449(3) . ?
Dy1 N1 2.379(3) . ?
Dy1 C10 2.654(4) . ?
Dy1 C6 2.653(4) . ?
Dy1 C8 2.653(4) . ?
Dy1 C20 2.655(4) . ?
Dy1 C19 2.626(4) . ?
Dy1 C9 2.634(4) . ?
Dy1 C16 2.669(4) . ?
Dy1 C17 2.659(4) . ?
Dy1 C18 2.647(4) . ?
Dy1 C7 2.639(4) . ?
I1 C2 2.087(4) . ?
I4 C5 2.074(4) . ?
I3 C4 2.062(4) . ?
I2 C3 2.064(4) . ?
Cl2 C26 1.715(7) . ?
Cl1A C26 1.656(13) . ?
N1 C5 1.373(5) . ?
N1 C2 1.361(5) . ?
C5 C4 1.386(5) . ?
C2 C3 1.373(6) . ?
C10 C6 1.402(6) . ?
C10 C9 1.407(6) . ?
C10 C15 1.495(6) . ?
C6 C11 1.507(7) . ?
C6 C7 1.410(7) . ?
C8 C9 1.411(7) . ?
C8 C7 1.420(6) . ?
C8 C13 1.503(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 C16 1.515(6) . ?
C20 C19 1.417(6) . ?
C20 C16 1.412(6) . ?
C20 C25 1.503(6) . ?
C19 C18 1.421(6) . ?
C19 C24 1.508(6) . ?
C4 C3 1.410(5) . ?
C9 C14 1.517(6) . ?
C16 C17 1.416(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 C7 1.498(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C17 C18 1.404(6) . ?
C17 C22 1.510(6) . ?
C18 C23 1.510(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 Cl1B 1.660(10) . ?

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 I1 61.95(7) . . ?
N1 Dy1 C10 83.77(12) . . ?
N1 Dy1 C6 92.23(12) . . ?
N1 Dy1 C8 134.83(13) . . ?
N1 Dy1 C20 81.04(12) . . ?
N1 Dy1 C19 96.68(13) . . ?
N1 Dy1 C9 107.52(13) . . ?
N1 Dy1 C16 99.68(12) . . ?
N1 Dy1 C17 129.75(12) . . ?
N1 Dy1 C18 127.69(12) . . ?
N1 Dy1 C7 122.74(13) . . ?
C10 Dy1 I1 102.06(10) . . ?
C10 Dy1 C20 152.81(13) . . ?
C10 Dy1 C16 176.05(12) . . ?
C10 Dy1 C17 146.10(13) . . ?
C6 Dy1 I1 80.27(9) . . ?
C6 Dy1 C10 30.64(13) . . ?
C6 Dy1 C20 170.40(14) . . ?
C6 Dy1 C16 146.50(13) . . ?
C6 Dy1 C17 132.70(13) . . ?
C8 Dy1 I1 122.92(10) . . ?
C8 Dy1 C10 51.12(13) . . ?
C8 Dy1 C6 51.09(13) . . ?
C8 Dy1 C20 138.05(14) . . ?
C8 Dy1 C16 125.48(14) . . ?
C8 Dy1 C17 95.10(13) . . ?
C20 Dy1 I1 90.49(10) . . ?
C20 Dy1 C16 30.75(13) . . ?
C20 Dy1 C17 51.17(13) . . ?
C19 Dy1 I1 121.61(10) . . ?
C19 Dy1 C10 130.72(13) . . ?
C19 Dy1 C6 158.03(14) . . ?
C19 Dy1 C8 110.48(14) . . ?
C19 Dy1 C20 31.12(14) . . ?
C19 Dy1 C9 107.18(14) . . ?
C19 Dy1 C16 51.08(13) . . ?
C19 Dy1 C17 51.35(13) . . ?
C19 Dy1 C18 31.26(13) . . ?
C19 Dy1 C7 138.11(15) . . ?
C9 Dy1 I1 130.57(9) . . ?
C9 Dy1 C10 30.87(14) . . ?
C9 Dy1 C6 50.87(13) . . ?
C9 Dy1 C8 30.96(14) . . ?
C9 Dy1 C20 137.77(14) . . ?
C9 Dy1 C16 147.49(14) . . ?
C9 Dy1 C17 117.93(14) . . ?
C9 Dy1 C18 97.59(13) . . ?
C9 Dy1 C7 51.21(13) . . ?
C16 Dy1 I1 78.06(9) . . ?
C17 Dy1 I1 99.49(9) . . ?
C17 Dy1 C16 30.83(13) . . ?
C18 Dy1 I1 128.00(9) . . ?
C18 Dy1 C10 128.32(13) . . ?
C18 Dy1 C6 137.50(13) . . ?
C18 Dy1 C8 86.89(13) . . ?
C18 Dy1 C20 51.23(13) . . ?
C18 Dy1 C16 50.75(13) . . ?
C18 Dy1 C17 30.69(13) . . ?
C7 Dy1 I1 91.79(10) . . ?
C7 Dy1 C10 51.06(13) . . ?
C7 Dy1 C6 30.90(14) . . ?
C7 Dy1 C8 31.13(14) . . ?
C7 Dy1 C20 153.72(14) . . ?
C7 Dy1 C16 125.04(13) . . ?
C7 Dy1 C17 102.69(13) . . ?
C7 Dy1 C18 108.89(14) . . ?
C2 I1 Dy1 68.12(11) . . ?
C5 N1 Dy1 143.7(3) . . ?
C2 N1 Dy1 111.0(2) . . ?
C2 N1 C5 104.4(3) . . ?
N1 C5 I4 121.7(3) . . ?
N1 C5 C4 111.4(3) . . ?
C4 C5 I4 126.9(3) . . ?
N1 C2 I1 118.7(3) . . ?
N1 C2 C3 112.6(3) . . ?
C3 C2 I1 128.7(3) . . ?
C6 C10 Dy1 74.7(2) . . ?
C6 C10 C9 107.8(4) . . ?
C6 C10 C15 124.7(5) . . ?
C9 C10 Dy1 73.8(2) . . ?
C9 C10 C15 127.0(4) . . ?
C15 C10 Dy1 123.4(3) . . ?
C10 C6 Dy1 74.7(2) . . ?
C10 C6 C11 125.2(5) . . ?
C10 C6 C7 108.4(4) . . ?
C11 C6 Dy1 125.1(3) . . ?
C7 C6 Dy1 74.0(2) . . ?
C7 C6 C11 125.7(4) . . ?
C9 C8 Dy1 73.8(2) . . ?
C9 C8 C7 107.2(4) . . ?
C9 C8 C13 126.8(5) . . ?
C7 C8 Dy1 73.9(2) . . ?
C7 C8 C13 124.6(5) . . ?
C13 C8 Dy1 128.6(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.3(2) . . ?
C19 C20 C25 126.1(4) . . ?
C16 C20 Dy1 75.1(2) . . ?
C16 C20 C19 107.6(4) . . ?
C16 C20 C25 126.1(5) . . ?
C25 C20 Dy1 121.6(3) . . ?
C20 C19 Dy1 75.6(2) . . ?
C20 C19 C18 107.8(4) . . ?
C20 C19 C24 126.9(5) . . ?
C18 C19 Dy1 75.2(2) . . ?
C18 C19 C24 124.6(5) . . ?
C24 C19 Dy1 122.9(3) . . ?
C5 C4 I3 126.7(3) . . ?
C5 C4 C3 105.9(3) . . ?
C3 C4 I3 127.4(3) . . ?
C10 C9 Dy1 75.4(2) . . ?
C10 C9 C8 108.6(4) . . ?
C10 C9 C14 125.2(5) . . ?
C8 C9 Dy1 75.3(2) . . ?
C8 C9 C14 125.7(5) . . ?
C14 C9 Dy1 122.0(3) . . ?
C2 C3 I2 126.6(3) . . ?
C2 C3 C4 105.7(3) . . ?
C4 C3 I2 127.7(3) . . ?
C21 C16 Dy1 127.3(3) . . ?
C20 C16 Dy1 74.1(2) . . ?
C20 C16 C21 126.2(4) . . ?
C20 C16 C17 108.5(4) . . ?
C17 C16 Dy1 74.2(2) . . ?
C17 C16 C21 124.1(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.0(2) . . ?
C16 C17 C22 125.6(4) . . ?
C18 C17 Dy1 74.2(2) . . ?
C18 C17 C16 107.7(4) . . ?
C18 C17 C22 126.2(4) . . ?
C22 C17 Dy1 122.4(3) . . ?
C19 C18 Dy1 73.5(2) . . ?
C19 C18 C23 124.3(4) . . ?
C17 C18 Dy1 75.1(2) . . ?
C17 C18 C19 108.3(4) . . ?
C17 C18 C23 126.1(4) . . ?
C23 C18 Dy1 127.5(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.1(2) . . ?
C6 C7 C8 107.9(4) . . ?
C6 C7 C12 126.1(5) . . ?
C8 C7 Dy1 75.0(2) . . ?
C8 C7 C12 125.7(5) . . ?
C12 C7 Dy1 120.8(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.5 . . ?
Cl2 C26 H26D 106.5 . . ?
Cl2 C26 H26A 108.7 . . ?
Cl2 C26 H26B 108.7 . . ?
Cl1A C26 Cl2 123.4(6) . . ?
Cl1A C26 H26C 106.5 . . ?
Cl1A C26 H26D 106.5 . . ?
Cl1A C26 H26A 94.8 . . ?
Cl1A C26 H26B 111.7 . . ?
Cl1A C26 Cl1B 14.2(6) . . ?
H26C C26 H26D 106.5 . . ?
H26C C26 H26A 13.6 . . ?
H26C C26 H26B 96.4 . . ?
H26D C26 H26A 117.4 . . ?
H26D C26 H26B 10.2 . . ?
H26A C26 H26B 107.6 . . ?
Cl1B C26 Cl2 114.1(5) . . ?
Cl1B C26 H26C 120.6 . . ?
Cl1B C26 H26D 101.5 . . ?
Cl1B C26 H26A 108.7 . . ?
Cl1B C26 H26B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 11.9(6) . . . . ?
Dy1 N1 C5 C4 -167.9(3) . . . . ?
Dy1 N1 C2 I1 -5.5(3) . . . . ?
Dy1 N1 C2 C3 172.3(3) . . . . ?
Dy1 C10 C6 C11 122.4(4) . . . . ?
Dy1 C10 C6 C7 -66.9(3) . . . . ?
Dy1 C10 C9 C8 68.6(3) . . . . ?
Dy1 C10 C9 C14 -119.0(4) . . . . ?
Dy1 C6 C7 C8 -68.4(3) . . . . ?
Dy1 C6 C7 C12 117.5(4) . . . . ?
Dy1 C8 C9 C10 -68.6(3) . . . . ?
Dy1 C8 C9 C14 119.0(4) . . . . ?
Dy1 C8 C7 C6 68.5(3) . . . . ?
Dy1 C8 C7 C12 -117.3(4) . . . . ?
Dy1 C20 C19 C18 -68.9(3) . . . . ?
Dy1 C20 C19 C24 120.6(5) . . . . ?
Dy1 C20 C16 C21 -124.9(4) . . . . ?
Dy1 C20 C16 C17 66.8(3) . . . . ?
Dy1 C19 C18 C17 -67.7(3) . . . . ?
Dy1 C19 C18 C23 124.6(4) . . . . ?
Dy1 C16 C17 C18 67.5(3) . . . . ?
Dy1 C16 C17 C22 -119.4(4) . . . . ?
Dy1 C17 C18 C19 66.6(3) . . . . ?
Dy1 C17 C18 C23 -125.9(4) . . . . ?
I1 C2 C3 I2 -4.3(6) . . . . ?
I1 C2 C3 C4 177.6(3) . . . . ?
I4 C5 C4 I3 -0.6(5) . . . . ?
I4 C5 C4 C3 -179.4(3) . . . . ?
I3 C4 C3 I2 2.9(5) . . . . ?
I3 C4 C3 C2 -179.0(3) . . . . ?
N1 C5 C4 I3 179.2(3) . . . . ?
N1 C5 C4 C3 0.3(4) . . . . ?
N1 C2 C3 I2 178.1(3) . . . . ?
N1 C2 C3 C4 0.0(5) . . . . ?
C5 N1 C2 I1 -177.7(2) . . . . ?
C5 N1 C2 C3 0.1(4) . . . . ?
C5 C4 C3 I2 -178.3(3) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C2 N1 C5 I4 179.5(3) . . . . ?
C2 N1 C5 C4 -0.3(4) . . . . ?
C10 C6 C7 Dy1 67.4(3) . . . . ?
C10 C6 C7 C8 -1.0(4) . . . . ?
C10 C6 C7 C12 -175.2(4) . . . . ?
C6 C10 C9 Dy1 -67.5(3) . . . . ?
C6 C10 C9 C8 1.1(4) . . . . ?
C6 C10 C9 C14 173.5(4) . . . . ?
C21 C16 C17 Dy1 124.7(4) . . . . ?
C21 C16 C17 C18 -167.8(4) . . . . ?
C21 C16 C17 C22 5.4(6) . . . . ?
C20 C19 C18 Dy1 69.2(3) . . . . ?
C20 C19 C18 C17 1.5(5) . . . . ?
C20 C19 C18 C23 -166.2(4) . . . . ?
C20 C16 C17 Dy1 -66.7(3) . . . . ?
C20 C16 C17 C18 0.8(4) . . . . ?
C20 C16 C17 C22 173.9(4) . . . . ?
C19 C20 C16 Dy1 -66.7(3) . . . . ?
C19 C20 C16 C21 168.4(4) . . . . ?
C19 C20 C16 C17 0.2(4) . . . . ?
C9 C10 C6 Dy1 66.9(3) . . . . ?
C9 C10 C6 C11 -170.7(4) . . . . ?
C9 C10 C6 C7 0.0(4) . . . . ?
C9 C8 C7 Dy1 -66.8(3) . . . . ?
C9 C8 C7 C6 1.7(4) . . . . ?
C9 C8 C7 C12 175.8(4) . . . . ?
C16 C20 C19 Dy1 67.9(3) . . . . ?
C16 C20 C19 C18 -1.0(5) . . . . ?
C16 C20 C19 C24 -171.5(4) . . . . ?
C16 C17 C18 Dy1 -68.0(3) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C16 C17 C18 C23 166.1(4) . . . . ?
C25 C20 C19 Dy1 -117.2(4) . . . . ?
C25 C20 C19 C18 173.8(4) . . . . ?
C25 C20 C19 C24 3.3(7) . . . . ?
C25 C20 C16 Dy1 118.5(4) . . . . ?
C25 C20 C16 C21 -6.5(7) . . . . ?
C25 C20 C16 C17 -174.7(4) . . . . ?
C15 C10 C6 Dy1 -120.3(4) . . . . ?
C15 C10 C6 C11 2.1(7) . . . . ?
C15 C10 C6 C7 172.8(4) . . . . ?
C15 C10 C9 Dy1 119.9(4) . . . . ?
C15 C10 C9 C8 -171.5(4) . . . . ?
C15 C10 C9 C14 0.9(7) . . . . ?
C11 C6 C7 Dy1 -122.0(4) . . . . ?
C11 C6 C7 C8 169.6(4) . . . . ?
C11 C6 C7 C12 -4.6(7) . . . . ?
C22 C17 C18 Dy1 118.9(4) . . . . ?
C22 C17 C18 C19 -174.5(4) . . . . ?
C22 C17 C18 C23 -7.0(7) . . . . ?
C7 C8 C9 Dy1 66.9(3) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?
C7 C8 C9 C14 -174.1(4) . . . . ?
C13 C8 C9 Dy1 -126.5(4) . . . . ?
C13 C8 C9 C10 164.9(4) . . . . ?
C13 C8 C9 C14 -7.4(7) . . . . ?
C13 C8 C7 Dy1 126.2(4) . . . . ?
C13 C8 C7 C6 -165.3(4) . . . . ?
C13 C8 C7 C12 8.8(7) . . . . ?
C24 C19 C18 Dy1 -120.0(4) . . . . ?
C24 C19 C18 C17 172.3(4) . . . . ?
C24 C19 C18 C23 4.5(7) . . . . ?

_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 2.688
_oxdiff_exptl_absorpt_empirical_full_min 0.602
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2GdTIP
_database_code_depnum_ccdc_archive 'CCDC 2350213'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-05-10
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Gd I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Gd I4 N'
_chemical_formula_weight         1082.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2GdI4N
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3396(2)
_cell_length_b                   14.3064(3)
_cell_length_c                   21.2014(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.314(2)
_cell_angle_gamma                90
_cell_volume                     3075.22(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21684
_cell_measurement_temperature    99.8(6)
_cell_measurement_theta_max      31.5720
_cell_measurement_theta_min      2.8430
_shelx_estimated_absorpt_T_max   0.630
_shelx_estimated_absorpt_T_min   0.196
_exptl_absorpt_coefficient_mu    6.361
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1996
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -1 0.1088
-2 -2 1 0.1153
-1 1 1 0.1367
1 -1 -1 0.1264
0 0 -1 0.0115
0 0 1 0.0640

_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 2.0000 -1.0000 0.0117 -0.0072 0.1689
-2.0000 -2.0000 1.0000 -0.0117 0.0072 -0.1689
-1.0000 1.0000 1.0000 0.0410 -0.0692 -0.0332
1.0000 -1.0000 -1.0000 -0.0410 0.0692 0.0332
0.0000 0.0000 -1.0000 -0.0323 -0.0106 0.0031
-0.0000 -0.0000 1.0000 0.0323 0.0106 -0.0031

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.690
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  19.00   0.50    1.56    --   -7.98  78.00 174.00   94
  2  ω    -28.00  -2.00   0.50    1.56    --   -7.98 -78.00  49.00   52
  3  ω    -15.00  14.00   0.50    1.56    --   -7.98 -77.00   0.00   58
  4  ω    -38.00   7.00   0.50    1.56    --   -7.98 -57.00 -60.00   90
  5  ω    -16.00   9.00   0.50    1.56    --   -7.98 -77.00 -90.00   50
  6  ω    -14.00  11.00   0.50    1.56    --   -7.98 -77.00-150.00   50
  7  ω      1.00  39.00   0.50    1.56    --    6.58 -99.00-180.00   76
  8  ω    -16.00  24.00   0.50    1.56    --    6.58 -77.00 -30.00   80
  9  ω    -26.00  15.00   0.50    1.56    --    6.58 -78.00  49.00   82
 10  ω     -6.00  31.00   0.50    1.56    --    6.58  57.00-150.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0066257000
_diffrn_orient_matrix_UB_12      0.0153735000
_diffrn_orient_matrix_UB_13      0.0322888000
_diffrn_orient_matrix_UB_21      0.0407485000
_diffrn_orient_matrix_UB_22      -0.0390476000
_diffrn_orient_matrix_UB_23      0.0105795000
_diffrn_orient_matrix_UB_31      0.0564934000
_diffrn_orient_matrix_UB_32      0.0263781000
_diffrn_orient_matrix_UB_33      -0.0031281000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7408
_reflns_number_total             8616
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.135
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         8616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.065
_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)+(0.0297P)²+5.4165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C23(H23A,H23B,
 H23C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C14(H14A,
 H14B,H14C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.80348(2) 0.28699(2) 0.33968(2) 0.01466(5) Uani 1 1 d . . . . .
I1 I 0.52232(2) 0.38653(2) 0.28184(2) 0.01889(6) Uani 1 1 d . . . . .
I4 I 0.81775(2) 0.06019(2) 0.20104(2) 0.02132(6) Uani 1 1 d . . . . .
I3 I 0.47973(2) 0.06347(2) 0.08108(2) 0.02196(6) Uani 1 1 d . . . . .
I2 I 0.28908(3) 0.28096(2) 0.13029(2) 0.03068(7) Uani 1 1 d . . . . .
Cl1 Cl 0.60846(12) 0.37244(8) 0.08082(6) 0.0347(2) Uani 1 1 d . . . . .
Cl2 Cl 0.69556(18) 0.55742(10) 0.05076(12) 0.0714(5) Uani 1 1 d . . . . .
N1 N 0.6740(3) 0.2266(2) 0.24112(15) 0.0164(6) Uani 1 1 d . . . . .
C4 C 0.6647(3) 0.1551(2) 0.19787(17) 0.0160(7) Uani 1 1 d . . . . .
C1 C 0.5567(4) 0.2730(2) 0.22518(18) 0.0179(7) Uani 1 1 d . . . . .
C2 C 0.4729(3) 0.2330(2) 0.17349(18) 0.0175(7) Uani 1 1 d . . . . .
C3 C 0.5444(3) 0.1557(2) 0.15550(18) 0.0164(7) Uani 1 1 d . . . . .
C19 C 0.8891(4) 0.4324(2) 0.27928(19) 0.0190(7) Uani 1 1 d . . . . .
C15 C 0.9590(4) 0.3537(3) 0.26245(18) 0.0187(7) Uani 1 1 d . . . . .
C5 C 0.6849(4) 0.1447(3) 0.38831(17) 0.0204(7) Uani 1 1 d . . . . .
C9 C 0.8225(4) 0.1292(3) 0.40679(19) 0.0226(8) Uani 1 1 d . . . . .
C6 C 0.6537(4) 0.2252(3) 0.42209(18) 0.0181(7) Uani 1 1 d . . . . .
C18 C 0.9327(4) 0.4491(3) 0.3461(2) 0.0238(8) Uani 1 1 d . . . . .
C10 C 0.5878(5) 0.0830(3) 0.3457(2) 0.0300(9) Uani 1 1 d . . . . .
H10A H 0.517874 0.121526 0.320490 0.045 Uiso 1 1 calc R U . . .
H10B H 0.548988 0.039071 0.372257 0.045 Uiso 1 1 calc R U . . .
H10C H 0.632866 0.048130 0.316632 0.045 Uiso 1 1 calc R U . . .
C17 C 1.0298(4) 0.3823(3) 0.3704(2) 0.0273(9) Uani 1 1 d . . . . .
C7 C 0.7719(4) 0.2590(3) 0.46108(18) 0.0198(7) Uani 1 1 d . . . . .
C8 C 0.8762(4) 0.1990(3) 0.45208(18) 0.0199(7) Uani 1 1 d . . . . .
C11 C 0.5165(4) 0.2589(3) 0.4253(2) 0.0265(9) Uani 1 1 d . . . . .
H11A H 0.516754 0.327207 0.428944 0.040 Uiso 1 1 calc R U . . .
H11B H 0.488968 0.231381 0.462889 0.040 Uiso 1 1 calc R U . . .
H11C H 0.454906 0.239993 0.386156 0.040 Uiso 1 1 calc R U . . .
C16 C 1.0459(4) 0.3221(3) 0.3187(2) 0.0231(8) Uani 1 1 d . . . . .
C20 C 0.9510(4) 0.3183(3) 0.1949(2) 0.0293(9) Uani 1 1 d . . . . .
H20A H 0.993457 0.256925 0.196255 0.044 Uiso 1 1 calc R U . . .
H20B H 0.995957 0.362212 0.171025 0.044 Uiso 1 1 calc R U . . .
H20C H 0.858226 0.312778 0.173561 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8913(5) 0.5294(3) 0.3834(3) 0.0395(12) Uani 1 1 d . . . . .
H23A H 0.799344 0.545620 0.365565 0.059 Uiso 1 1 calc R U . . .
H23B H 0.947854 0.583510 0.380232 0.059 Uiso 1 1 calc R U . . .
H23C H 0.899887 0.511404 0.428595 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7813(4) 0.3384(3) 0.5087(2) 0.0261(8) Uani 1 1 d . . . . .
H12A H 0.871805 0.362405 0.518093 0.039 Uiso 1 1 calc R U . . .
H12B H 0.757277 0.315808 0.548480 0.039 Uiso 1 1 calc R U . . .
H12C H 0.720872 0.388567 0.490371 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8010(4) 0.4939(3) 0.2317(2) 0.0317(10) Uani 1 1 d . . . . .
H24A H 0.737271 0.455079 0.202763 0.047 Uiso 1 1 calc R U . . .
H24B H 0.854554 0.529134 0.206577 0.047 Uiso 1 1 calc R U . . .
H24C H 0.753789 0.537499 0.254762 0.047 Uiso 1 1 calc R U . . .
C21 C 1.1465(4) 0.2462(3) 0.3204(3) 0.0413(12) Uani 1 1 d . . . . .
H21A H 1.166456 0.218574 0.363502 0.062 Uiso 1 1 calc R U . . .
H21B H 1.227206 0.272623 0.309956 0.062 Uiso 1 1 calc R U . . .
H21C H 1.111604 0.197923 0.288861 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8989(5) 0.0454(3) 0.3900(2) 0.0320(10) Uani 1 1 d . . . . .
H14A H 0.846719 0.012991 0.352769 0.048 Uiso 1 1 calc R U . . .
H14B H 0.916917 0.002586 0.426727 0.048 Uiso 1 1 calc R U . . .
H14C H 0.982381 0.066424 0.379493 0.048 Uiso 1 1 calc R U . . .
C13 C 1.0108(4) 0.1958(3) 0.4942(2) 0.0296(9) Uani 1 1 d . . . . .
H13A H 1.077010 0.185165 0.467676 0.044 Uiso 1 1 calc R U . . .
H13B H 1.014469 0.144892 0.525446 0.044 Uiso 1 1 calc R U . . .
H13C H 1.028843 0.255360 0.517136 0.044 Uiso 1 1 calc R U . . .
C22 C 1.1221(6) 0.3878(4) 0.4351(3) 0.0506(15) Uani 1 1 d . . . . .
H22A H 1.070567 0.394067 0.469066 0.076 Uiso 1 1 calc R U . . .
H22B H 1.180239 0.442077 0.435999 0.076 Uiso 1 1 calc R U . . .
H22C H 1.175460 0.330717 0.442303 0.076 Uiso 1 1 calc R U . . .
C25 C 0.7035(10) 0.4416(4) 0.0411(4) 0.092(3) Uani 1 1 d . . . . .
H25A H 0.796674 0.422234 0.055043 0.110 Uiso 1 1 calc R U . . .
H25B H 0.678033 0.427874 -0.005482 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Gd1 I1 3.2533(3) . ?
Gd1 N1 2.410(3) . ?
Gd1 C19 2.683(4) . ?
Gd1 C15 2.685(4) . ?
Gd1 C5 2.685(4) . ?
Gd1 C9 2.655(4) . ?
Gd1 C6 2.701(4) . ?
Gd1 C18 2.667(4) . ?
Gd1 C17 2.676(4) . ?
Gd1 C7 2.687(4) . ?
Gd1 C8 2.670(4) . ?
Gd1 C16 2.678(4) . ?
I1 C1 2.092(4) . ?
I4 C4 2.076(4) . ?
I3 C3 2.065(4) . ?
I2 C2 2.059(4) . ?
Cl1 C25 1.726(6) . ?
Cl2 C25 1.674(6) . ?
N1 C4 1.364(4) . ?
N1 C1 1.366(5) . ?
C4 C3 1.384(5) . ?
C1 C2 1.380(5) . ?
C2 C3 1.423(5) . ?
C19 C15 1.421(5) . ?
C19 C18 1.420(6) . ?
C19 C24 1.503(6) . ?
C15 C16 1.419(6) . ?
C15 C20 1.505(5) . ?
C5 C9 1.417(6) . ?
C5 C6 1.427(5) . ?
C5 C10 1.499(5) . ?
C9 C8 1.421(6) . ?
C9 C14 1.516(6) . ?
C6 C7 1.419(5) . ?
C6 C11 1.512(5) . ?
C18 C17 1.408(6) . ?
C18 C23 1.502(6) . ?
C17 C16 1.429(6) . ?
C17 C22 1.513(6) . ?
C7 C8 1.421(5) . ?
C7 C12 1.510(5) . ?
C8 C13 1.500(6) . ?
C16 C21 1.499(6) . ?

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 Gd1 I1 61.76(7) . . ?
N1 Gd1 C19 92.50(11) . . ?
N1 Gd1 C15 84.04(11) . . ?
N1 Gd1 C5 80.96(11) . . ?
N1 Gd1 C9 97.45(11) . . ?
N1 Gd1 C6 98.73(11) . . ?
N1 Gd1 C18 122.95(12) . . ?
N1 Gd1 C17 134.77(12) . . ?
N1 Gd1 C7 128.73(11) . . ?
N1 Gd1 C8 128.02(11) . . ?
N1 Gd1 C16 107.58(12) . . ?
C19 Gd1 I1 80.49(8) . . ?
C19 Gd1 C15 30.71(11) . . ?
C19 Gd1 C5 171.81(12) . . ?
C19 Gd1 C6 147.92(11) . . ?
C19 Gd1 C7 133.33(12) . . ?
C15 Gd1 I1 102.26(8) . . ?
C15 Gd1 C6 177.17(11) . . ?
C15 Gd1 C7 146.81(12) . . ?
C5 Gd1 I1 92.01(9) . . ?
C5 Gd1 C15 151.26(12) . . ?
C5 Gd1 C6 30.73(11) . . ?
C5 Gd1 C7 50.86(11) . . ?
C9 Gd1 I1 122.74(9) . . ?
C9 Gd1 C19 156.72(12) . . ?
C9 Gd1 C15 129.69(12) . . ?
C9 Gd1 C5 30.76(12) . . ?
C9 Gd1 C6 50.71(12) . . ?
C9 Gd1 C18 136.76(13) . . ?
C9 Gd1 C17 109.50(13) . . ?
C9 Gd1 C7 50.98(12) . . ?
C9 Gd1 C8 30.95(12) . . ?
C9 Gd1 C16 105.98(12) . . ?
C6 Gd1 I1 78.67(8) . . ?
C18 Gd1 I1 92.30(10) . . ?
C18 Gd1 C19 30.79(12) . . ?
C18 Gd1 C15 50.82(12) . . ?
C18 Gd1 C5 154.41(12) . . ?
C18 Gd1 C6 126.63(12) . . ?
C18 Gd1 C17 30.57(13) . . ?
C18 Gd1 C7 103.55(12) . . ?
C18 Gd1 C8 108.30(12) . . ?
C18 Gd1 C16 50.91(12) . . ?
C17 Gd1 I1 122.87(10) . . ?
C17 Gd1 C19 50.67(12) . . ?
C17 Gd1 C15 50.77(12) . . ?
C17 Gd1 C5 137.43(12) . . ?
C17 Gd1 C6 126.48(12) . . ?
C17 Gd1 C7 96.19(12) . . ?
C17 Gd1 C16 30.97(13) . . ?
C7 Gd1 I1 99.12(8) . . ?
C7 Gd1 C6 30.54(11) . . ?
C8 Gd1 I1 128.13(8) . . ?
C8 Gd1 C19 136.92(12) . . ?
C8 Gd1 C15 127.91(12) . . ?
C8 Gd1 C5 50.91(12) . . ?
C8 Gd1 C6 50.59(11) . . ?
C8 Gd1 C17 86.76(12) . . ?
C8 Gd1 C7 30.77(12) . . ?
C8 Gd1 C16 97.35(12) . . ?
C16 Gd1 I1 130.66(8) . . ?
C16 Gd1 C19 50.79(12) . . ?
C16 Gd1 C15 30.68(12) . . ?
C16 Gd1 C5 135.97(12) . . ?
C16 Gd1 C6 147.49(12) . . ?
C16 Gd1 C7 118.74(12) . . ?
C1 I1 Gd1 68.69(10) . . ?
C4 N1 Gd1 143.7(2) . . ?
C4 N1 C1 104.8(3) . . ?
C1 N1 Gd1 110.8(2) . . ?
N1 C4 I4 121.0(3) . . ?
N1 C4 C3 111.5(3) . . ?
C3 C4 I4 127.4(3) . . ?
N1 C1 I1 118.6(3) . . ?
N1 C1 C2 112.5(3) . . ?
C2 C1 I1 128.8(3) . . ?
C1 C2 I2 126.6(3) . . ?
C1 C2 C3 104.9(3) . . ?
C3 C2 I2 128.5(3) . . ?
C4 C3 I3 127.4(3) . . ?
C4 C3 C2 106.2(3) . . ?
C2 C3 I3 126.5(3) . . ?
C15 C19 Gd1 74.7(2) . . ?
C15 C19 C24 124.5(4) . . ?
C18 C19 Gd1 74.0(2) . . ?
C18 C19 C15 107.8(3) . . ?
C18 C19 C24 127.1(4) . . ?
C24 C19 Gd1 124.1(3) . . ?
C19 C15 Gd1 74.6(2) . . ?
C19 C15 C20 124.7(4) . . ?
C16 C15 Gd1 74.4(2) . . ?
C16 C15 C19 108.1(3) . . ?
C16 C15 C20 126.9(4) . . ?
C20 C15 Gd1 122.2(2) . . ?
C9 C5 Gd1 73.5(2) . . ?
C9 C5 C6 107.5(3) . . ?
C9 C5 C10 126.3(4) . . ?
C6 C5 Gd1 75.3(2) . . ?
C6 C5 C10 125.9(4) . . ?
C10 C5 Gd1 121.2(3) . . ?
C5 C9 Gd1 75.8(2) . . ?
C5 C9 C8 108.4(3) . . ?
C5 C9 C14 126.9(4) . . ?
C8 C9 Gd1 75.1(2) . . ?
C8 C9 C14 124.2(4) . . ?
C14 C9 Gd1 122.2(3) . . ?
C5 C6 Gd1 74.0(2) . . ?
C5 C6 C11 125.9(3) . . ?
C7 C6 Gd1 74.2(2) . . ?
C7 C6 C5 108.3(3) . . ?
C7 C6 C11 125.0(3) . . ?
C11 C6 Gd1 125.9(2) . . ?
C19 C18 Gd1 75.2(2) . . ?
C19 C18 C23 125.8(4) . . ?
C17 C18 Gd1 75.1(2) . . ?
C17 C18 C19 108.3(3) . . ?
C17 C18 C23 125.6(4) . . ?
C23 C18 Gd1 120.0(3) . . ?
C18 C17 Gd1 74.4(2) . . ?
C18 C17 C16 108.1(4) . . ?
C18 C17 C22 125.0(4) . . ?
C16 C17 Gd1 74.6(2) . . ?
C16 C17 C22 125.4(5) . . ?
C22 C17 Gd1 127.8(3) . . ?
C6 C7 Gd1 75.3(2) . . ?
C6 C7 C8 107.8(3) . . ?
C6 C7 C12 125.5(4) . . ?
C8 C7 Gd1 73.9(2) . . ?
C8 C7 C12 126.4(4) . . ?
C12 C7 Gd1 121.6(3) . . ?
C9 C8 Gd1 74.0(2) . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 C13 125.2(4) . . ?
C7 C8 Gd1 75.3(2) . . ?
C7 C8 C13 125.3(4) . . ?
C13 C8 Gd1 127.7(3) . . ?
C15 C16 Gd1 74.9(2) . . ?
C15 C16 C17 107.6(4) . . ?
C15 C16 C21 125.0(4) . . ?
C17 C16 Gd1 74.4(2) . . ?
C17 C16 C21 127.0(4) . . ?
C21 C16 Gd1 121.9(3) . . ?
Cl2 C25 Cl1 117.5(4) . . ?

_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.679
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP220K
_database_code_depnum_ccdc_archive 'CCDC 2350206'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3772(2)
_cell_length_b                   14.3687(3)
_cell_length_c                   21.3762(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.907(2)
_cell_angle_gamma                90
_cell_volume                     3118.76(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18683
_cell_measurement_temperature    220.0(1)
_cell_measurement_theta_max      30.9300
_cell_measurement_theta_min      2.8310
_shelx_estimated_absorpt_T_max   0.530
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    6.541
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.1241
-1 1 0 0.1231
1 1 0 0.1293
1 -1 0 0.1498
0 0 -1 0.0585
0 0 1 0.0528
-1 1 2 0.0993
1 -1 -2 0.1399
1 -1 1 0.1333
0 1 2 0.0924
2 -1 1 0.1448
0 1 -2 0.0988
-1 0 -2 0.1081
-1 0 2 0.1036
-6 6 -23 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0038 -1.0310 0.1394 -0.0783 -0.0142 0.0325
-1.0150 0.9840 -0.0153 0.0038 0.0040 0.0859
1.0038 1.0310 -0.1394 0.0783 0.0142 -0.0325
1.0150 -0.9840 0.0153 -0.0038 -0.0040 -0.0859
-0.0104 -0.0378 -0.9985 -0.0100 0.0322 0.0044
0.0104 0.0378 0.9985 0.0100 -0.0322 -0.0044
-0.9941 1.0596 1.9817 0.0239 -0.0605 0.0770
0.9941 -1.0596 -1.9817 -0.0239 0.0605 -0.0770
1.0254 -0.9462 1.0138 0.0063 -0.0363 -0.0903
0.0152 1.0831 1.9196 0.0612 -0.0554 0.0178
2.0348 -0.9227 0.9518 0.0435 -0.0312 -0.1495
-0.0265 0.9318 -2.0744 0.0210 0.0736 0.0356
-1.0303 -0.0991 -1.9349 -0.0574 0.0594 0.0681
-0.9885 0.0521 2.0591 -0.0172 -0.0696 0.0503
-6.0831 6.3371 -22.6009 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39005
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.728
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_temperature      220.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0364618000
_diffrn_orient_matrix_UB_12      0.0415808000
_diffrn_orient_matrix_UB_13      0.0081078000
_diffrn_orient_matrix_UB_21      0.0028659000
_diffrn_orient_matrix_UB_22      0.0065391000
_diffrn_orient_matrix_UB_23      -0.0325737000
_diffrn_orient_matrix_UB_31      -0.0595150000
_diffrn_orient_matrix_UB_32      0.0257900000
_diffrn_orient_matrix_UB_33      -0.0048057000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7042
_reflns_number_total             8903
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8903
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80414(2) 0.71544(2) 0.33910(2) 0.02392(5) Uani 1 1 d . . . . .
I1 I 0.52425(3) 0.61646(2) 0.28050(2) 0.03488(7) Uani 1 1 d . . . . .
I4 I 0.82169(3) 0.93963(2) 0.20047(2) 0.04038(8) Uani 1 1 d . . . . .
I3 I 0.48526(3) 0.93775(2) 0.08189(2) 0.04094(8) Uani 1 1 d . . . . .
I2 I 0.29297(3) 0.72282(2) 0.12982(2) 0.05408(10) Uani 1 1 d . . . . .
Cl2 Cl 0.60881(16) 0.62722(11) 0.07926(8) 0.0701(4) Uani 1 1 d . . . . .
Cl1A Cl 0.6900(12) 0.4461(7) 0.0382(6) 0.127(4) Uani 0.5 1 d . U P A 1
N1 N 0.6782(3) 0.7743(2) 0.24151(15) 0.0269(6) Uani 1 1 d . . . . .
C5 C 0.6689(4) 0.8455(2) 0.19808(18) 0.0269(7) Uani 1 1 d . . . . .
C2 C 0.5605(4) 0.7292(2) 0.22493(18) 0.0276(8) Uani 1 1 d . . . . .
C10 C 0.9572(4) 0.6484(3) 0.2645(2) 0.0323(8) Uani 1 1 d . . . . .
C6 C 0.8879(4) 0.5707(3) 0.2810(2) 0.0333(9) Uani 1 1 d . . . . .
C8 C 1.0286(4) 0.6215(3) 0.3717(2) 0.0400(10) Uani 1 1 d . . . . .
C21 C 0.5200(4) 0.7377(4) 0.4242(3) 0.0504(12) Uani 1 1 d . . . . .
H21A H 0.456149 0.755395 0.386242 0.076 Uiso 1 1 calc R U . . .
H21B H 0.494740 0.764192 0.461661 0.076 Uiso 1 1 calc R U . . .
H21C H 0.522719 0.670367 0.427901 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6811(4) 0.8531(3) 0.3854(2) 0.0353(9) Uani 1 1 d . . . . .
C19 C 0.8174(4) 0.8723(3) 0.4036(2) 0.0349(9) Uani 1 1 d . . . . .
C4 C 0.5494(4) 0.8449(3) 0.15558(19) 0.0295(8) Uani 1 1 d . . . . .
C9 C 1.0431(4) 0.6798(3) 0.3205(2) 0.0379(10) Uani 1 1 d . . . . .
C3 C 0.4777(4) 0.7691(3) 0.17320(19) 0.0288(8) Uani 1 1 d . . . . .
C16 C 0.6544(4) 0.7735(3) 0.4193(2) 0.0324(8) Uani 1 1 d . . . . .
C25 C 0.5802(6) 0.9131(4) 0.3428(3) 0.0589(15) Uani 1 1 d . . . . .
H25A H 0.622867 0.949493 0.314618 0.088 Uiso 1 1 calc R U . . .
H25B H 0.539708 0.954643 0.368888 0.088 Uiso 1 1 calc R U . . .
H25C H 0.513115 0.873877 0.317397 0.088 Uiso 1 1 calc R U . . .
C15 C 0.9524(6) 0.6815(4) 0.1980(3) 0.0587(14) Uani 1 1 d . . . . .
H15A H 0.861600 0.683956 0.174914 0.088 Uiso 1 1 calc R U . . .
H15B H 1.001604 0.639002 0.176478 0.088 Uiso 1 1 calc R U . . .
H15C H 0.991030 0.743156 0.199175 0.088 Uiso 1 1 calc R U . . .
C12 C 0.8880(6) 0.4752(4) 0.3841(3) 0.0656(17) Uani 1 1 d . . . . .
H12A H 0.894669 0.493809 0.428266 0.098 Uiso 1 1 calc R U . . .
H12B H 0.945142 0.422273 0.382292 0.098 Uiso 1 1 calc R U . . .
H12C H 0.797707 0.458192 0.365672 0.098 Uiso 1 1 calc R U . . .
C11 C 0.8014(5) 0.5090(4) 0.2333(3) 0.0608(15) Uani 1 1 d . . . . .
H11A H 0.750273 0.468663 0.255310 0.091 Uiso 1 1 calc R U . . .
H11B H 0.855605 0.471357 0.211231 0.091 Uiso 1 1 calc R U . . .
H11C H 0.742296 0.547026 0.202529 0.091 Uiso 1 1 calc R U . . .
C14 C 1.1452(5) 0.7555(4) 0.3232(3) 0.0657(17) Uani 1 1 d . . . . .
H14A H 1.106894 0.807640 0.297066 0.099 Uiso 1 1 calc R U . . .
H14B H 1.219594 0.731436 0.307193 0.099 Uiso 1 1 calc R U . . .
H14C H 1.174718 0.775859 0.367079 0.099 Uiso 1 1 calc R U . . .
C17 C 0.7746(4) 0.7427(3) 0.45849(19) 0.0321(8) Uani 1 1 d . . . . .
C18 C 0.8750(4) 0.8046(3) 0.4490(2) 0.0335(8) Uani 1 1 d . . . . .
C22 C 0.7892(5) 0.6646(3) 0.5066(2) 0.0523(12) Uani 1 1 d . . . . .
H22A H 0.712489 0.624482 0.496915 0.079 Uiso 1 1 calc R U . . .
H22B H 0.796974 0.690336 0.549207 0.079 Uiso 1 1 calc R U . . .
H22C H 0.867527 0.628760 0.504750 0.079 Uiso 1 1 calc R U . . .
C7 C 0.9291(4) 0.5547(3) 0.3470(2) 0.0359(9) Uani 1 1 d . . . . .
C23 C 1.0108(5) 0.8115(4) 0.4909(3) 0.0554(13) Uani 1 1 d . . . . .
H23A H 1.031170 0.754139 0.514849 0.083 Uiso 1 1 calc R U . . .
H23B H 1.013401 0.863130 0.520312 0.083 Uiso 1 1 calc R U . . .
H23C H 1.075008 0.821523 0.464415 0.083 Uiso 1 1 calc R U . . .
C13 C 1.1188(6) 0.6146(4) 0.4361(3) 0.0706(18) Uani 1 1 d . . . . .
H13A H 1.168154 0.672078 0.445336 0.106 Uiso 1 1 calc R U . . .
H13B H 1.179460 0.563188 0.436226 0.106 Uiso 1 1 calc R U . . .
H13C H 1.067269 0.604114 0.468511 0.106 Uiso 1 1 calc R U . . .
C24 C 0.8896(6) 0.9566(3) 0.3866(3) 0.0617(16) Uani 1 1 d . . . . .
H24A H 0.964284 0.936743 0.369124 0.092 Uiso 1 1 calc R U . . .
H24B H 0.920280 0.993755 0.424595 0.092 Uiso 1 1 calc R U . . .
H24C H 0.830551 0.993492 0.354992 0.092 Uiso 1 1 calc R U . . .
C26 C 0.6964(11) 0.5588(4) 0.0374(4) 0.108(3) Uani 1 1 d . . . . .
H26C H 0.670872 0.577829 -0.007526 0.129 Uiso 0.5 1 calc R U P A 1
H26D H 0.789230 0.575878 0.051666 0.129 Uiso 0.5 1 calc R U P A 1
H26A H 0.656118 0.563660 -0.008216 0.129 Uiso 0.5 1 calc R U P A -1
H26B H 0.786009 0.583688 0.043222 0.129 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7060(10) 0.4456(7) 0.0576(3) 0.075(2) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2444(3) . ?
Dy1 N1 2.377(3) . ?
Dy1 C10 2.653(4) . ?
Dy1 C6 2.659(4) . ?
Dy1 C8 2.658(4) . ?
Dy1 C20 2.653(4) . ?
Dy1 C19 2.632(4) . ?
Dy1 C9 2.641(4) . ?
Dy1 C16 2.674(4) . ?
Dy1 C17 2.662(4) . ?
Dy1 C18 2.643(4) . ?
Dy1 C7 2.637(4) . ?
I1 C2 2.088(4) . ?
I4 C5 2.077(4) . ?
I3 C4 2.067(4) . ?
I2 C3 2.060(4) . ?
Cl2 C26 1.712(7) . ?
Cl1A C26 1.621(12) . ?
N1 C5 1.371(5) . ?
N1 C2 1.363(5) . ?
C5 C4 1.377(5) . ?
C2 C3 1.377(5) . ?
C10 C6 1.413(6) . ?
C10 C9 1.411(6) . ?
C10 C15 1.490(6) . ?
C6 C11 1.501(6) . ?
C6 C7 1.407(6) . ?
C8 C9 1.411(6) . ?
C8 C7 1.428(6) . ?
C8 C13 1.500(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 C16 1.511(6) . ?
C20 C19 1.414(6) . ?
C20 C16 1.412(6) . ?
C20 C25 1.509(6) . ?
C19 C18 1.417(6) . ?
C19 C24 1.507(6) . ?
C4 C3 1.413(5) . ?
C9 C14 1.511(6) . ?
C16 C17 1.422(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 C7 1.501(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C17 C18 1.416(6) . ?
C17 C22 1.509(6) . ?
C18 C23 1.508(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 Cl1B 1.681(10) . ?

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 I1 62.01(7) . . ?
N1 Dy1 C10 83.70(11) . . ?
N1 Dy1 C6 92.39(12) . . ?
N1 Dy1 C8 134.77(13) . . ?
N1 Dy1 C20 80.93(12) . . ?
N1 Dy1 C19 96.61(12) . . ?
N1 Dy1 C9 107.47(13) . . ?
N1 Dy1 C16 99.50(12) . . ?
N1 Dy1 C17 129.65(11) . . ?
N1 Dy1 C18 127.56(12) . . ?
N1 Dy1 C7 122.81(13) . . ?
C10 Dy1 I1 102.01(9) . . ?
C10 Dy1 C6 30.84(12) . . ?
C10 Dy1 C8 51.13(13) . . ?
C10 Dy1 C16 176.28(12) . . ?
C10 Dy1 C17 146.26(12) . . ?
C6 Dy1 I1 80.19(9) . . ?
C6 Dy1 C16 146.39(12) . . ?
C6 Dy1 C17 132.57(13) . . ?
C8 Dy1 I1 123.01(10) . . ?
C8 Dy1 C6 51.09(13) . . ?
C8 Dy1 C16 125.73(14) . . ?
C8 Dy1 C17 95.24(13) . . ?
C20 Dy1 I1 90.54(10) . . ?
C20 Dy1 C10 152.66(13) . . ?
C20 Dy1 C6 170.39(13) . . ?
C20 Dy1 C8 138.06(14) . . ?
C20 Dy1 C16 30.74(12) . . ?
C20 Dy1 C17 51.20(12) . . ?
C19 Dy1 I1 121.58(10) . . ?
C19 Dy1 C10 130.76(13) . . ?
C19 Dy1 C6 158.16(13) . . ?
C19 Dy1 C8 110.46(14) . . ?
C19 Dy1 C20 31.04(14) . . ?
C19 Dy1 C9 107.22(13) . . ?
C19 Dy1 C16 51.02(12) . . ?
C19 Dy1 C17 51.34(12) . . ?
C19 Dy1 C18 31.16(13) . . ?
C19 Dy1 C7 138.15(15) . . ?
C9 Dy1 I1 130.57(9) . . ?
C9 Dy1 C10 30.91(13) . . ?
C9 Dy1 C6 50.98(12) . . ?
C9 Dy1 C8 30.88(14) . . ?
C9 Dy1 C20 137.70(13) . . ?
C9 Dy1 C16 147.64(14) . . ?
C9 Dy1 C17 118.05(14) . . ?
C9 Dy1 C18 97.46(13) . . ?
C16 Dy1 I1 78.00(9) . . ?
C17 Dy1 I1 99.43(9) . . ?
C17 Dy1 C16 30.90(12) . . ?
C18 Dy1 I1 128.20(9) . . ?
C18 Dy1 C10 128.22(13) . . ?
C18 Dy1 C6 137.42(13) . . ?
C18 Dy1 C8 86.84(13) . . ?
C18 Dy1 C20 51.29(13) . . ?
C18 Dy1 C16 51.01(12) . . ?
C18 Dy1 C17 30.96(12) . . ?
C7 Dy1 I1 91.72(10) . . ?
C7 Dy1 C10 51.19(13) . . ?
C7 Dy1 C6 30.80(14) . . ?
C7 Dy1 C8 31.29(14) . . ?
C7 Dy1 C20 153.76(13) . . ?
C7 Dy1 C9 51.33(13) . . ?
C7 Dy1 C16 125.11(13) . . ?
C7 Dy1 C17 102.69(13) . . ?
C7 Dy1 C18 108.92(14) . . ?
C2 I1 Dy1 68.13(10) . . ?
C5 N1 Dy1 144.0(2) . . ?
C2 N1 Dy1 111.1(2) . . ?
C2 N1 C5 104.1(3) . . ?
N1 C5 I4 121.5(3) . . ?
N1 C5 C4 111.7(3) . . ?
C4 C5 I4 126.8(3) . . ?
N1 C2 I1 118.5(3) . . ?
N1 C2 C3 112.9(3) . . ?
C3 C2 I1 128.6(3) . . ?
C6 C10 Dy1 74.8(2) . . ?
C6 C10 C15 124.9(4) . . ?
C9 C10 Dy1 74.1(2) . . ?
C9 C10 C6 107.8(4) . . ?
C9 C10 C15 126.8(4) . . ?
C15 C10 Dy1 123.5(3) . . ?
C10 C6 Dy1 74.3(2) . . ?
C10 C6 C11 124.2(4) . . ?
C11 C6 Dy1 124.9(3) . . ?
C7 C6 Dy1 73.7(2) . . ?
C7 C6 C10 108.3(4) . . ?
C7 C6 C11 126.9(4) . . ?
C9 C8 Dy1 73.9(2) . . ?
C9 C8 C7 107.3(4) . . ?
C9 C8 C13 127.2(5) . . ?
C7 C8 Dy1 73.5(2) . . ?
C7 C8 C13 124.2(5) . . ?
C13 C8 Dy1 128.4(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.6(2) . . ?
C19 C20 C25 125.7(4) . . ?
C16 C20 Dy1 75.5(2) . . ?
C16 C20 C19 107.9(4) . . ?
C16 C20 C25 126.0(4) . . ?
C25 C20 Dy1 121.9(3) . . ?
C20 C19 Dy1 75.3(2) . . ?
C20 C19 C18 108.1(3) . . ?
C20 C19 C24 127.5(4) . . ?
C18 C19 Dy1 74.9(2) . . ?
C18 C19 C24 123.8(5) . . ?
C24 C19 Dy1 122.4(3) . . ?
C5 C4 I3 127.1(3) . . ?
C5 C4 C3 106.3(3) . . ?
C3 C4 I3 126.6(3) . . ?
C10 C9 Dy1 75.0(2) . . ?
C10 C9 C8 108.6(4) . . ?
C10 C9 C14 125.2(5) . . ?
C8 C9 Dy1 75.2(2) . . ?
C8 C9 C14 125.7(5) . . ?
C14 C9 Dy1 121.8(3) . . ?
C2 C3 I2 126.6(3) . . ?
C2 C3 C4 105.0(3) . . ?
C4 C3 I2 128.4(3) . . ?
C21 C16 Dy1 127.2(3) . . ?
C20 C16 Dy1 73.8(2) . . ?
C20 C16 C21 126.4(4) . . ?
C20 C16 C17 108.3(4) . . ?
C17 C16 Dy1 74.1(2) . . ?
C17 C16 C21 124.3(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.0(2) . . ?
C16 C17 C22 125.8(4) . . ?
C18 C17 Dy1 73.8(2) . . ?
C18 C17 C16 107.6(4) . . ?
C18 C17 C22 126.3(4) . . ?
C22 C17 Dy1 122.0(3) . . ?
C19 C18 Dy1 74.0(2) . . ?
C19 C18 C23 124.9(4) . . ?
C17 C18 Dy1 75.2(2) . . ?
C17 C18 C19 108.1(4) . . ?
C17 C18 C23 125.5(4) . . ?
C23 C18 Dy1 127.9(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.5(2) . . ?
C6 C7 C8 108.0(4) . . ?
C6 C7 C12 126.4(5) . . ?
C8 C7 Dy1 75.2(2) . . ?
C8 C7 C12 125.3(5) . . ?
C12 C7 Dy1 120.7(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 106.7 . . ?
Cl2 C26 H26D 106.7 . . ?
Cl2 C26 H26A 108.4 . . ?
Cl2 C26 H26B 108.4 . . ?
Cl1A C26 Cl2 122.7(6) . . ?
Cl1A C26 H26C 106.7 . . ?
Cl1A C26 H26D 106.7 . . ?
Cl1A C26 H26A 94.2 . . ?
Cl1A C26 H26B 113.8 . . ?
Cl1A C26 Cl1B 14.2(6) . . ?
H26C C26 H26D 106.6 . . ?
H26C C26 H26A 14.9 . . ?
H26C C26 H26B 94.7 . . ?
H26D C26 H26A 118.9 . . ?
H26D C26 H26B 12.3 . . ?
H26A C26 H26B 107.5 . . ?
Cl1B C26 Cl2 115.5(4) . . ?
Cl1B C26 H26C 120.8 . . ?
Cl1B C26 H26D 99.2 . . ?
Cl1B C26 H26A 108.4 . . ?
Cl1B C26 H26B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 11.8(6) . . . . ?
Dy1 N1 C5 C4 -167.9(3) . . . . ?
Dy1 N1 C2 I1 -5.3(3) . . . . ?
Dy1 N1 C2 C3 172.2(3) . . . . ?
Dy1 C10 C6 C11 121.8(4) . . . . ?
Dy1 C10 C6 C7 -66.4(3) . . . . ?
Dy1 C10 C9 C8 68.4(3) . . . . ?
Dy1 C10 C9 C14 -118.6(4) . . . . ?
Dy1 C6 C7 C8 -68.8(3) . . . . ?
Dy1 C6 C7 C12 117.7(4) . . . . ?
Dy1 C8 C9 C10 -68.2(3) . . . . ?
Dy1 C8 C9 C14 118.8(4) . . . . ?
Dy1 C8 C7 C6 69.0(3) . . . . ?
Dy1 C8 C7 C12 -117.4(4) . . . . ?
Dy1 C20 C19 C18 -68.3(3) . . . . ?
Dy1 C20 C19 C24 119.8(4) . . . . ?
Dy1 C20 C16 C21 -124.6(4) . . . . ?
Dy1 C20 C16 C17 66.6(3) . . . . ?
Dy1 C19 C18 C17 -68.1(3) . . . . ?
Dy1 C19 C18 C23 125.4(4) . . . . ?
Dy1 C16 C17 C18 67.2(3) . . . . ?
Dy1 C16 C17 C22 -118.9(4) . . . . ?
Dy1 C17 C18 C19 67.3(3) . . . . ?
Dy1 C17 C18 C23 -126.3(4) . . . . ?
I1 C2 C3 I2 -4.8(5) . . . . ?
I1 C2 C3 C4 177.6(3) . . . . ?
I4 C5 C4 I3 -0.5(5) . . . . ?
I4 C5 C4 C3 -179.3(3) . . . . ?
I3 C4 C3 I2 3.1(5) . . . . ?
I3 C4 C3 C2 -179.2(3) . . . . ?
N1 C5 C4 I3 179.2(3) . . . . ?
N1 C5 C4 C3 0.4(4) . . . . ?
N1 C2 C3 I2 178.1(3) . . . . ?
N1 C2 C3 C4 0.4(5) . . . . ?
C5 N1 C2 I1 -177.6(2) . . . . ?
C5 N1 C2 C3 -0.2(4) . . . . ?
C5 C4 C3 I2 -178.1(3) . . . . ?
C5 C4 C3 C2 -0.5(4) . . . . ?
C2 N1 C5 I4 179.5(3) . . . . ?
C2 N1 C5 C4 -0.2(4) . . . . ?
C10 C6 C7 Dy1 66.9(3) . . . . ?
C10 C6 C7 C8 -1.9(4) . . . . ?
C10 C6 C7 C12 -175.4(4) . . . . ?
C6 C10 C9 Dy1 -67.8(3) . . . . ?
C6 C10 C9 C8 0.6(4) . . . . ?
C6 C10 C9 C14 173.5(4) . . . . ?
C21 C16 C17 Dy1 124.5(4) . . . . ?
C21 C16 C17 C18 -168.3(4) . . . . ?
C21 C16 C17 C22 5.7(6) . . . . ?
C20 C19 C18 Dy1 68.6(3) . . . . ?
C20 C19 C18 C17 0.5(4) . . . . ?
C20 C19 C18 C23 -166.0(4) . . . . ?
C20 C16 C17 Dy1 -66.4(3) . . . . ?
C20 C16 C17 C18 0.7(4) . . . . ?
C20 C16 C17 C22 174.7(4) . . . . ?
C19 C20 C16 Dy1 -67.1(3) . . . . ?
C19 C20 C16 C21 168.3(4) . . . . ?
C19 C20 C16 C17 -0.4(4) . . . . ?
C9 C10 C6 Dy1 67.3(3) . . . . ?
C9 C10 C6 C11 -170.9(4) . . . . ?
C9 C10 C6 C7 0.9(4) . . . . ?
C9 C8 C7 Dy1 -66.7(3) . . . . ?
C9 C8 C7 C6 2.3(4) . . . . ?
C9 C8 C7 C12 175.9(4) . . . . ?
C16 C20 C19 Dy1 68.3(3) . . . . ?
C16 C20 C19 C18 0.0(4) . . . . ?
C16 C20 C19 C24 -171.9(4) . . . . ?
C16 C17 C18 Dy1 -68.0(3) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C16 C17 C18 C23 165.7(4) . . . . ?
C25 C20 C19 Dy1 -117.9(4) . . . . ?
C25 C20 C19 C18 173.8(4) . . . . ?
C25 C20 C19 C24 2.0(7) . . . . ?
C25 C20 C16 Dy1 119.1(4) . . . . ?
C25 C20 C16 C21 -5.5(7) . . . . ?
C25 C20 C16 C17 -174.3(4) . . . . ?
C15 C10 C6 Dy1 -120.5(4) . . . . ?
C15 C10 C6 C11 1.3(6) . . . . ?
C15 C10 C6 C7 173.1(4) . . . . ?
C15 C10 C9 Dy1 120.2(4) . . . . ?
C15 C10 C9 C8 -171.4(4) . . . . ?
C15 C10 C9 C14 1.5(7) . . . . ?
C11 C6 C7 Dy1 -121.7(4) . . . . ?
C11 C6 C7 C8 169.5(4) . . . . ?
C11 C6 C7 C12 -4.0(7) . . . . ?
C22 C17 C18 Dy1 118.1(4) . . . . ?
C22 C17 C18 C19 -174.7(4) . . . . ?
C22 C17 C18 C23 -8.3(7) . . . . ?
C7 C8 C9 Dy1 66.5(3) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?
C7 C8 C9 C14 -174.7(4) . . . . ?
C13 C8 C9 Dy1 -126.3(4) . . . . ?
C13 C8 C9 C10 165.4(4) . . . . ?
C13 C8 C9 C14 -7.5(7) . . . . ?
C13 C8 C7 Dy1 125.6(4) . . . . ?
C13 C8 C7 C6 -165.4(4) . . . . ?
C13 C8 C7 C12 8.2(7) . . . . ?
C24 C19 C18 Dy1 -119.2(4) . . . . ?
C24 C19 C18 C17 172.7(4) . . . . ?
C24 C19 C18 C23 6.2(7) . . . . ?

_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 2.585
_oxdiff_exptl_absorpt_empirical_full_min 0.629
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2DyTIP150K
_database_code_depnum_ccdc_archive 'CCDC 2350207'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Dy I4 N, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl2 Dy I4 N'
_chemical_formula_weight         1087.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32Cl2DyI4N
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'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3440(2)
_cell_length_b                   14.3003(3)
_cell_length_c                   21.2652(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.6271(19)
_cell_angle_gamma                90
_cell_volume                     3081.07(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21165
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      31.5500
_cell_measurement_theta_min      2.8430
_shelx_estimated_absorpt_T_max   0.527
_shelx_estimated_absorpt_T_min   0.203
_exptl_absorpt_coefficient_mu    6.621
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1241
1 1 0 0.1231
-1 1 0 0.1293
-1 -1 0 0.1498
0 0 1 0.0585
0 0 -1 0.0528
1 1 -2 0.0993
-1 -1 2 0.1399
-1 -1 -1 0.1333
0 1 -2 0.0924
-2 -1 -1 0.1448
0 1 2 0.0988
1 0 2 0.1081
1 0 -2 0.1036
6 7 23 0.0941

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9995 -1.0156 -0.0455 -0.0783 -0.0142 0.0325
1.0067 0.9922 0.0167 0.0038 0.0040 0.0859
-0.9995 1.0156 0.0455 0.0783 0.0142 -0.0325
-1.0067 -0.9922 -0.0167 -0.0038 -0.0040 -0.0859
0.0018 -0.0156 0.9993 -0.0100 0.0322 0.0044
-0.0018 0.0156 -0.9993 0.0100 -0.0322 -0.0044
1.0031 1.0235 -1.9819 0.0239 -0.0605 0.0770
-1.0031 -1.0235 1.9819 -0.0239 0.0605 -0.0770
-1.0085 -0.9766 -1.0159 0.0063 -0.0363 -0.0903
-0.0000 1.0352 -1.9674 0.0612 -0.0554 0.0178
-2.0116 -0.9649 -1.0015 0.0435 -0.0312 -0.1495
0.0072 0.9726 2.0296 0.0210 0.0736 0.0356
1.0067 -0.0430 1.9841 -0.0574 0.0594 0.0681
0.9995 0.0196 -2.0129 -0.0172 -0.0696 0.0503
5.8389 6.8765 22.5559 -0.1415 0.7602 0.6341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38238
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.760
_diffrn_reflns_theta_min         2.464
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.50    --    6.58 -78.00 129.00   50
  2  ω    -39.00 -12.00   0.50    1.50    --   -7.98 -78.00 129.00   54
  3  ω    -28.00  19.00   0.50    1.50    --   -7.98  78.00-104.00   94
  4  ω      0.00  35.00   0.50    1.50    --    6.58 -99.00 120.00   70
  5  ω      6.00  39.00   0.50    1.50    --    6.58 -99.00-120.00   66
  6  ω    -11.00  15.00   0.50    1.50    --    6.58 -77.00  60.00   52
  7  ω      2.00  38.00   0.50    1.50    --    6.58  57.00 -90.00   72
  8  ω    -31.00   7.00   0.50    1.50    --   -7.98 -57.00  30.00   76
  9  ω    -23.00  15.00   0.50    1.50    --   -7.98  77.00 -60.00   76
 10  ω    -28.00   7.00   0.50    1.50    --   -7.98 -57.00  60.00   70
 11  ω    -15.00  15.00   0.50    1.50    --   -7.98 -77.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0368155000
_diffrn_orient_matrix_UB_12      0.0413215000
_diffrn_orient_matrix_UB_13      -0.0093426000
_diffrn_orient_matrix_UB_21      -0.0044925000
_diffrn_orient_matrix_UB_22      0.0080696000
_diffrn_orient_matrix_UB_23      0.0324058000
_diffrn_orient_matrix_UB_31      0.0593604000
_diffrn_orient_matrix_UB_32      0.0262256000
_diffrn_orient_matrix_UB_33      0.0047502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7324
_reflns_number_total             8771
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8771
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Fixed Sof: Cl1A(0.5) H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) Cl1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80503(2) 0.71387(2) 0.33955(2) 0.01628(5) Uani 1 1 d . . . . .
I1 I 0.52558(2) 0.61356(2) 0.28239(2) 0.02292(6) Uani 1 1 d . . . . .
I4 I 0.82007(2) 0.93969(2) 0.20094(2) 0.02656(6) Uani 1 1 d . . . . .
I3 I 0.48239(2) 0.93534(2) 0.08142(2) 0.02695(6) Uani 1 1 d . . . . .
I2 I 0.29170(2) 0.71890(2) 0.13111(2) 0.03623(7) Uani 1 1 d . . . . .
Cl2 Cl 0.61009(12) 0.62882(8) 0.07971(5) 0.0450(3) Uani 1 1 d . . . . .
Cl1A Cl 0.6880(9) 0.4450(6) 0.0375(4) 0.097(3) Uani 0.5 1 d . U P A 1
N1 N 0.6774(3) 0.77326(18) 0.24215(13) 0.0181(5) Uani 1 1 d . . . . .
C5 C 0.6676(3) 0.8446(2) 0.19844(16) 0.0192(6) Uani 1 1 d . . . . .
C2 C 0.5604(3) 0.7267(2) 0.22604(16) 0.0195(6) Uani 1 1 d . . . . .
C10 C 0.9577(3) 0.6476(2) 0.26351(16) 0.0214(7) Uani 1 1 d . . . . .
C6 C 0.8879(3) 0.5697(2) 0.27939(17) 0.0217(7) Uani 1 1 d . . . . .
C8 C 1.0293(3) 0.6191(2) 0.37092(18) 0.0274(8) Uani 1 1 d . . . . .
C21 C 0.5192(4) 0.7399(3) 0.4239(2) 0.0319(8) Uani 1 1 d . . . . .
H21A H 0.456217 0.759196 0.385239 0.048 Uiso 1 1 calc R U . . .
H21B H 0.492941 0.766755 0.461856 0.048 Uiso 1 1 calc R U . . .
H21C H 0.519851 0.671530 0.427098 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6860(4) 0.8542(2) 0.38608(17) 0.0242(7) Uani 1 1 d . . . . .
C19 C 0.8221(4) 0.8708(2) 0.40454(17) 0.0243(7) Uani 1 1 d . . . . .
C4 C 0.5475(3) 0.8430(2) 0.15637(16) 0.0206(6) Uani 1 1 d . . . . .
C9 C 1.0450(3) 0.6791(2) 0.31993(19) 0.0262(7) Uani 1 1 d . . . . .
C3 C 0.4763(3) 0.7662(2) 0.17419(16) 0.0201(6) Uani 1 1 d . . . . .
C16 C 0.6554(3) 0.7741(2) 0.42011(17) 0.0209(7) Uani 1 1 d . . . . .
C25 C 0.5862(4) 0.9152(3) 0.3438(2) 0.0348(9) Uani 1 1 d . . . . .
H25A H 0.629796 0.951230 0.314832 0.052 Uiso 1 1 calc R U . . .
H25B H 0.546639 0.958130 0.370493 0.052 Uiso 1 1 calc R U . . .
H25C H 0.517052 0.875965 0.318483 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9513(4) 0.6830(3) 0.1961(2) 0.0361(9) Uani 1 1 d . . . . .
H15A H 0.858823 0.690411 0.174561 0.054 Uiso 1 1 calc R U . . .
H15B H 0.994541 0.638012 0.172356 0.054 Uiso 1 1 calc R U . . .
H15C H 0.996412 0.743450 0.197742 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8878(5) 0.4718(3) 0.3826(2) 0.0418(11) Uani 1 1 d . . . . .
H12A H 0.879216 0.493028 0.425399 0.063 Uiso 1 1 calc R U . . .
H12B H 0.953944 0.421960 0.386771 0.063 Uiso 1 1 calc R U . . .
H12C H 0.802585 0.448023 0.359453 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8004(4) 0.5079(3) 0.2312(2) 0.0386(10) Uani 1 1 d . . . . .
H11A H 0.757743 0.461125 0.253869 0.058 Uiso 1 1 calc R U . . .
H11B H 0.853778 0.476316 0.204415 0.058 Uiso 1 1 calc R U . . .
H11C H 0.732759 0.546191 0.203992 0.058 Uiso 1 1 calc R U . . .
C14 C 1.1464(4) 0.7548(3) 0.3226(3) 0.0442(11) Uani 1 1 d . . . . .
H14A H 1.111774 0.803853 0.291528 0.066 Uiso 1 1 calc R U . . .
H14B H 1.226870 0.728445 0.312021 0.066 Uiso 1 1 calc R U . . .
H14C H 1.166791 0.781582 0.365857 0.066 Uiso 1 1 calc R U . . .
C17 C 0.7740(3) 0.7404(2) 0.45942(16) 0.0216(7) Uani 1 1 d . . . . .
C18 C 0.8773(3) 0.8014(2) 0.45070(17) 0.0230(7) Uani 1 1 d . . . . .
C22 C 0.7848(4) 0.6625(3) 0.50708(19) 0.0329(8) Uani 1 1 d . . . . .
H22A H 0.727631 0.610731 0.488496 0.049 Uiso 1 1 calc R U . . .
H22B H 0.757364 0.684940 0.545931 0.049 Uiso 1 1 calc R U . . .
H22C H 0.876469 0.640879 0.518045 0.049 Uiso 1 1 calc R U . . .
C7 C 0.9303(4) 0.5526(2) 0.34600(19) 0.0259(8) Uani 1 1 d . . . . .
C23 C 1.0128(4) 0.8064(3) 0.4925(2) 0.0353(9) Uani 1 1 d . . . . .
H23A H 1.033434 0.746867 0.515116 0.053 Uiso 1 1 calc R U . . .
H23B H 1.015460 0.856931 0.523929 0.053 Uiso 1 1 calc R U . . .
H23C H 1.077903 0.818796 0.465858 0.053 Uiso 1 1 calc R U . . .
C13 C 1.1205(5) 0.6123(3) 0.4349(2) 0.0498(12) Uani 1 1 d . . . . .
H13A H 1.169405 0.671076 0.444195 0.075 Uiso 1 1 calc R U . . .
H13B H 1.182773 0.560817 0.434316 0.075 Uiso 1 1 calc R U . . .
H13C H 1.069222 0.600611 0.468134 0.075 Uiso 1 1 calc R U . . .
C24 C 0.8980(5) 0.9547(3) 0.3883(2) 0.0385(10) Uani 1 1 d . . . . .
H24A H 0.981071 0.933851 0.377476 0.058 Uiso 1 1 calc R U . . .
H24B H 0.916988 0.996776 0.425421 0.058 Uiso 1 1 calc R U . . .
H24C H 0.845194 0.987784 0.351624 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7013(9) 0.5592(3) 0.0380(4) 0.091(3) Uani 1 1 d . . . . .
H26C H 0.680499 0.579951 -0.007319 0.109 Uiso 0.5 1 calc R U P A 1
H26D H 0.795442 0.574028 0.054615 0.109 Uiso 0.5 1 calc R U P A 1
H26A H 0.665879 0.566471 -0.008578 0.109 Uiso 0.5 1 calc R U P A -1
H26B H 0.793715 0.581586 0.046800 0.109 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.7003(8) 0.4433(5) 0.0570(2) 0.0467(12) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2364(3) . ?
Dy1 N1 2.377(3) . ?
Dy1 C10 2.653(3) . ?
Dy1 C6 2.658(3) . ?
Dy1 C8 2.653(3) . ?
Dy1 C20 2.648(3) . ?
Dy1 C19 2.623(3) . ?
Dy1 C9 2.646(3) . ?
Dy1 C16 2.672(3) . ?
Dy1 C17 2.660(3) . ?
Dy1 C18 2.646(3) . ?
Dy1 C7 2.636(3) . ?
I1 C2 2.088(3) . ?
I4 C5 2.075(3) . ?
I3 C4 2.075(3) . ?
I2 C3 2.058(3) . ?
Cl2 C26 1.734(5) . ?
Cl1A C26 1.638(10) . ?
N1 C5 1.370(4) . ?
N1 C2 1.363(4) . ?
C5 C4 1.377(5) . ?
C2 C3 1.380(5) . ?
C10 C6 1.406(5) . ?
C10 C9 1.421(5) . ?
C10 C15 1.508(5) . ?
C6 C11 1.508(5) . ?
C6 C7 1.417(5) . ?
C8 C9 1.417(5) . ?
C8 C7 1.420(5) . ?
C8 C13 1.494(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.510(5) . ?
C20 C19 1.404(5) . ?
C20 C16 1.423(5) . ?
C20 C25 1.504(5) . ?
C19 C18 1.432(5) . ?
C19 C24 1.510(5) . ?
C4 C3 1.417(5) . ?
C9 C14 1.501(5) . ?
C16 C17 1.422(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C7 1.507(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.420(5) . ?
C17 C22 1.495(5) . ?
C18 C23 1.503(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 Cl1B 1.706(8) . ?

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 I1 62.23(6) . . ?
N1 Dy1 C10 83.73(9) . . ?
N1 Dy1 C6 91.96(10) . . ?
N1 Dy1 C8 134.86(11) . . ?
N1 Dy1 C20 80.59(10) . . ?
N1 Dy1 C19 96.89(10) . . ?
N1 Dy1 C9 107.67(11) . . ?
N1 Dy1 C16 98.73(10) . . ?
N1 Dy1 C17 129.12(10) . . ?
N1 Dy1 C18 128.07(10) . . ?
N1 Dy1 C7 122.60(11) . . ?
C10 Dy1 I1 102.08(7) . . ?
C10 Dy1 C6 30.71(10) . . ?
C10 Dy1 C8 51.17(11) . . ?
C10 Dy1 C16 177.28(10) . . ?
C10 Dy1 C17 146.81(10) . . ?
C6 Dy1 I1 79.96(7) . . ?
C6 Dy1 C16 147.49(10) . . ?
C6 Dy1 C17 133.22(10) . . ?
C8 Dy1 I1 122.52(8) . . ?
C8 Dy1 C6 51.27(11) . . ?
C8 Dy1 C16 126.40(11) . . ?
C8 Dy1 C17 95.75(11) . . ?
C20 Dy1 I1 91.65(8) . . ?
C20 Dy1 C10 151.31(10) . . ?
C20 Dy1 C6 170.75(11) . . ?
C20 Dy1 C8 137.89(11) . . ?
C20 Dy1 C16 31.03(10) . . ?
C20 Dy1 C17 51.59(10) . . ?
C19 Dy1 I1 122.50(8) . . ?
C19 Dy1 C10 129.91(11) . . ?
C19 Dy1 C6 157.43(11) . . ?
C19 Dy1 C8 109.99(11) . . ?
C19 Dy1 C20 30.88(11) . . ?
C19 Dy1 C9 106.16(11) . . ?
C19 Dy1 C16 51.13(10) . . ?
C19 Dy1 C17 51.78(11) . . ?
C19 Dy1 C18 31.53(11) . . ?
C19 Dy1 C7 137.84(12) . . ?
C9 Dy1 I1 130.74(8) . . ?
C9 Dy1 C10 31.11(11) . . ?
C9 Dy1 C6 51.28(10) . . ?
C9 Dy1 C8 31.02(12) . . ?
C9 Dy1 C20 136.31(11) . . ?
C9 Dy1 C16 147.63(11) . . ?
C9 Dy1 C17 118.44(11) . . ?
C9 Dy1 C18 97.16(11) . . ?
C16 Dy1 I1 78.17(7) . . ?
C17 Dy1 I1 98.74(8) . . ?
C17 Dy1 C16 30.94(10) . . ?
C18 Dy1 I1 127.99(7) . . ?
C18 Dy1 C10 128.14(10) . . ?
C18 Dy1 C6 137.43(11) . . ?
C18 Dy1 C8 86.65(11) . . ?
C18 Dy1 C20 51.44(11) . . ?
C18 Dy1 C16 51.00(10) . . ?
C18 Dy1 C17 31.06(10) . . ?
C7 Dy1 I1 91.39(8) . . ?
C7 Dy1 C10 51.12(11) . . ?
C7 Dy1 C6 31.05(11) . . ?
C7 Dy1 C8 31.15(12) . . ?
C7 Dy1 C20 154.74(11) . . ?
C7 Dy1 C9 51.43(11) . . ?
C7 Dy1 C16 126.23(11) . . ?
C7 Dy1 C17 103.18(11) . . ?
C7 Dy1 C18 108.66(12) . . ?
C2 I1 Dy1 68.14(9) . . ?
C5 N1 Dy1 144.0(2) . . ?
C2 N1 Dy1 110.7(2) . . ?
C2 N1 C5 104.6(3) . . ?
N1 C5 I4 121.2(2) . . ?
N1 C5 C4 111.2(3) . . ?
C4 C5 I4 127.5(2) . . ?
N1 C2 I1 118.8(2) . . ?
N1 C2 C3 112.7(3) . . ?
C3 C2 I1 128.4(2) . . ?
C6 C10 Dy1 74.87(19) . . ?
C6 C10 C9 108.5(3) . . ?
C6 C10 C15 124.6(3) . . ?
C9 C10 Dy1 74.17(19) . . ?
C9 C10 C15 126.5(3) . . ?
C15 C10 Dy1 122.8(2) . . ?
C10 C6 Dy1 74.42(18) . . ?
C10 C6 C11 124.6(3) . . ?
C10 C6 C7 107.8(3) . . ?
C11 C6 Dy1 125.0(2) . . ?
C7 C6 Dy1 73.59(18) . . ?
C7 C6 C11 126.9(3) . . ?
C9 C8 Dy1 74.19(19) . . ?
C9 C8 C7 107.8(3) . . ?
C9 C8 C13 126.0(4) . . ?
C7 C8 Dy1 73.75(19) . . ?
C7 C8 C13 124.9(4) . . ?
C13 C8 Dy1 128.4(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C19 C20 Dy1 73.58(19) . . ?
C19 C20 C16 107.9(3) . . ?
C19 C20 C25 126.7(3) . . ?
C16 C20 Dy1 75.42(18) . . ?
C16 C20 C25 125.1(3) . . ?
C25 C20 Dy1 122.1(2) . . ?
C20 C19 Dy1 75.54(19) . . ?
C20 C19 C18 108.3(3) . . ?
C20 C19 C24 127.5(3) . . ?
C18 C19 Dy1 75.11(18) . . ?
C18 C19 C24 123.6(4) . . ?
C24 C19 Dy1 122.8(2) . . ?
C5 C4 I3 126.8(2) . . ?
C5 C4 C3 106.8(3) . . ?
C3 C4 I3 126.4(2) . . ?
C10 C9 Dy1 74.72(19) . . ?
C10 C9 C14 125.4(4) . . ?
C8 C9 Dy1 74.79(19) . . ?
C8 C9 C10 107.7(3) . . ?
C8 C9 C14 126.5(4) . . ?
C14 C9 Dy1 122.0(2) . . ?
C2 C3 I2 126.9(2) . . ?
C2 C3 C4 104.6(3) . . ?
C4 C3 I2 128.4(2) . . ?
C21 C16 Dy1 126.7(2) . . ?
C20 C16 Dy1 73.56(19) . . ?
C20 C16 C21 126.4(3) . . ?
C17 C16 Dy1 74.06(18) . . ?
C17 C16 C21 124.2(3) . . ?
C17 C16 C20 108.6(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 Dy1 75.01(19) . . ?
C16 C17 C22 126.1(3) . . ?
C18 C17 Dy1 73.92(19) . . ?
C18 C17 C16 107.3(3) . . ?
C18 C17 C22 126.2(3) . . ?
C22 C17 Dy1 122.4(2) . . ?
C19 C18 Dy1 73.36(19) . . ?
C19 C18 C23 124.6(3) . . ?
C17 C18 Dy1 75.02(19) . . ?
C17 C18 C19 108.0(3) . . ?
C17 C18 C23 126.1(3) . . ?
C23 C18 Dy1 127.9(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 Dy1 75.36(18) . . ?
C6 C7 C8 108.2(3) . . ?
C6 C7 C12 125.8(4) . . ?
C8 C7 Dy1 75.11(18) . . ?
C8 C7 C12 125.7(4) . . ?
C12 C7 Dy1 120.4(2) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl2 C26 H26C 107.0 . . ?
Cl2 C26 H26D 107.0 . . ?
Cl2 C26 H26A 108.7 . . ?
Cl2 C26 H26B 108.7 . . ?
Cl1A C26 Cl2 121.5(5) . . ?
Cl1A C26 H26C 107.0 . . ?
Cl1A C26 H26D 107.0 . . ?
Cl1A C26 H26A 94.9 . . ?
Cl1A C26 H26B 113.6 . . ?
Cl1A C26 Cl1B 13.9(4) . . ?
H26C C26 H26D 106.7 . . ?
H26C C26 H26A 14.1 . . ?
H26C C26 H26B 95.7 . . ?
H26D C26 H26A 118.2 . . ?
H26D C26 H26B 11.4 . . ?
H26A C26 H26B 107.6 . . ?
Cl1B C26 Cl2 114.0(3) . . ?
Cl1B C26 H26C 120.8 . . ?
Cl1B C26 H26D 100.2 . . ?
Cl1B C26 H26A 108.7 . . ?
Cl1B C26 H26B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C5 I4 10.6(5) . . . . ?
Dy1 N1 C5 C4 -168.7(3) . . . . ?
Dy1 N1 C2 I1 -4.4(3) . . . . ?
Dy1 N1 C2 C3 172.6(2) . . . . ?
Dy1 C10 C6 C11 122.1(3) . . . . ?
Dy1 C10 C6 C7 -66.6(2) . . . . ?
Dy1 C10 C9 C8 68.1(2) . . . . ?
Dy1 C10 C9 C14 -118.6(3) . . . . ?
Dy1 C6 C7 C8 -68.6(2) . . . . ?
Dy1 C6 C7 C12 117.1(3) . . . . ?
Dy1 C8 C9 C10 -68.1(2) . . . . ?
Dy1 C8 C9 C14 118.8(4) . . . . ?
Dy1 C8 C7 C6 68.7(2) . . . . ?
Dy1 C8 C7 C12 -117.0(3) . . . . ?
Dy1 C20 C19 C18 -68.6(2) . . . . ?
Dy1 C20 C19 C24 120.5(4) . . . . ?
Dy1 C20 C16 C21 -123.8(3) . . . . ?
Dy1 C20 C16 C17 66.4(2) . . . . ?
Dy1 C19 C18 C17 -67.6(2) . . . . ?
Dy1 C19 C18 C23 124.9(3) . . . . ?
Dy1 C16 C17 C18 67.4(2) . . . . ?
Dy1 C16 C17 C22 -119.5(3) . . . . ?
Dy1 C17 C18 C19 66.5(2) . . . . ?
Dy1 C17 C18 C23 -126.2(3) . . . . ?
I1 C2 C3 I2 -5.1(5) . . . . ?
I1 C2 C3 C4 177.2(2) . . . . ?
I4 C5 C4 I3 0.6(5) . . . . ?
I4 C5 C4 C3 -179.2(2) . . . . ?
I3 C4 C3 I2 2.2(4) . . . . ?
I3 C4 C3 C2 179.9(2) . . . . ?
N1 C5 C4 I3 179.8(2) . . . . ?
N1 C5 C4 C3 0.0(4) . . . . ?
N1 C2 C3 I2 178.3(2) . . . . ?
N1 C2 C3 C4 0.5(4) . . . . ?
C5 N1 C2 I1 -177.5(2) . . . . ?
C5 N1 C2 C3 -0.5(4) . . . . ?
C5 C4 C3 I2 -178.0(2) . . . . ?
C5 C4 C3 C2 -0.3(4) . . . . ?
C2 N1 C5 I4 179.6(2) . . . . ?
C2 N1 C5 C4 0.3(4) . . . . ?
C10 C6 C7 Dy1 67.1(2) . . . . ?
C10 C6 C7 C8 -1.4(4) . . . . ?
C10 C6 C7 C12 -175.7(3) . . . . ?
C6 C10 C9 Dy1 -67.6(2) . . . . ?
C6 C10 C9 C8 0.5(4) . . . . ?
C6 C10 C9 C14 173.8(3) . . . . ?
C21 C16 C17 Dy1 123.8(3) . . . . ?
C21 C16 C17 C18 -168.7(3) . . . . ?
C21 C16 C17 C22 4.4(5) . . . . ?
C20 C19 C18 Dy1 68.9(2) . . . . ?
C20 C19 C18 C17 1.3(4) . . . . ?
C20 C19 C18 C23 -166.2(3) . . . . ?
C20 C16 C17 Dy1 -66.0(2) . . . . ?
C20 C16 C17 C18 1.4(4) . . . . ?
C20 C16 C17 C22 174.5(3) . . . . ?
C19 C20 C16 Dy1 -67.0(2) . . . . ?
C19 C20 C16 C21 169.2(3) . . . . ?
C19 C20 C16 C17 -0.6(4) . . . . ?
C9 C10 C6 Dy1 67.1(2) . . . . ?
C9 C10 C6 C11 -170.8(3) . . . . ?
C9 C10 C6 C7 0.6(4) . . . . ?
C9 C8 C7 Dy1 -67.0(2) . . . . ?
C9 C8 C7 C6 1.8(4) . . . . ?
C9 C8 C7 C12 176.1(3) . . . . ?
C16 C20 C19 Dy1 68.2(2) . . . . ?
C16 C20 C19 C18 -0.4(4) . . . . ?
C16 C20 C19 C24 -171.3(3) . . . . ?
C16 C17 C18 Dy1 -68.2(2) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C16 C17 C18 C23 165.6(3) . . . . ?
C25 C20 C19 Dy1 -118.1(4) . . . . ?
C25 C20 C19 C18 173.3(3) . . . . ?
C25 C20 C19 C24 2.4(6) . . . . ?
C25 C20 C16 Dy1 119.2(3) . . . . ?
C25 C20 C16 C21 -4.6(6) . . . . ?
C25 C20 C16 C17 -174.5(3) . . . . ?
C15 C10 C6 Dy1 -119.7(3) . . . . ?
C15 C10 C6 C11 2.4(5) . . . . ?
C15 C10 C6 C7 173.7(3) . . . . ?
C15 C10 C9 Dy1 119.4(3) . . . . ?
C15 C10 C9 C8 -172.5(3) . . . . ?
C15 C10 C9 C14 0.8(6) . . . . ?
C11 C6 C7 Dy1 -121.8(3) . . . . ?
C11 C6 C7 C8 169.7(3) . . . . ?
C11 C6 C7 C12 -4.6(5) . . . . ?
C22 C17 C18 Dy1 118.8(3) . . . . ?
C22 C17 C18 C19 -174.7(3) . . . . ?
C22 C17 C18 C23 -7.5(6) . . . . ?
C7 C8 C9 Dy1 66.7(2) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C7 C8 C9 C14 -174.6(3) . . . . ?
C13 C8 C9 Dy1 -126.4(4) . . . . ?
C13 C8 C9 C10 165.5(3) . . . . ?
C13 C8 C9 C14 -7.6(6) . . . . ?
C13 C8 C7 Dy1 125.9(4) . . . . ?
C13 C8 C7 C6 -165.4(3) . . . . ?
C13 C8 C7 C12 8.9(6) . . . . ?
C24 C19 C18 Dy1 -119.8(3) . . . . ?
C24 C19 C18 C17 172.6(3) . . . . ?
C24 C19 C18 C23 5.1(5) . . . . ?

_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 2.580
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cpstar2YDMP
_database_code_depnum_ccdc_archive 'CCDC 2350215'
loop_
_audit_author_name
_audit_author_address
'Selvan Demir'
;Michigan State University
United States of America
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-04-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C26 H38 N Y'
_chemical_formula_sum            'C26 H38 N Y'
_chemical_formula_weight         454.504
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 0.21560 '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 0.00304 '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 -11.52900 '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'
Y -0.27765 2.11175 17.77600 10.29460 5.72629 3.26588 1.40290 12.80060 0.12560
104.35400 1.91213 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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

_symmetry_Int_Tables_number      14
_cell_length_a                   9.34290(6)
_cell_length_b                   15.24462(11)
_cell_length_c                   16.36886(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.4832(6)
_cell_angle_gamma                90
_cell_volume                     2305.89(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11781
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7070
_cell_measurement_theta_min      2.7040
_exptl_absorpt_coefficient_mu    3.651
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             961.245
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 2 0.1084
1 -2 -2 0.1991
1 0 -1 0.1478
-1 2 2 0.1695
-1 -1 2 0.0941
1 0 2 0.1328
1 1 -2 0.1503
-1 0 -2 0.0927
0 0 -1 0.0714
0 0 1 0.1248
-1 -1 -2 0.0911
0 1 -2 0.0959
1 0 -2 0.1186
1 2 2 0.1905
0 -1 2 0.1240

_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.196
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9813
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19243
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9813
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         80.22
_diffrn_reflns_theta_min         3.98
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9813
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -29.00   0.50    0.05    --  -47.10  93.00 164.00   94
  2  ω     -8.00  70.00   0.50    0.05    --   47.10 -93.00  52.00  156
  3  ω    -73.00 -48.00   0.50    0.05    --  -91.75  93.00 164.00   50
  4  ω   -148.00 -98.00   0.50    0.05    --  -91.75 -93.00  52.00  100
  5  ω    106.00 169.00   0.50    0.05    --  113.25  93.00 164.00  126
  6  ω     66.00  96.00   0.50    0.05    --  113.25 -93.00  52.00   60
  7  ω   -120.00 -56.00   0.50    0.05    --  -47.10 -37.00 -30.00  128
  8  ω    -39.00   3.00   0.50    0.05    --  -47.10  19.00 -60.00   84
  9  ω    -37.00  27.00   0.50    0.05    --  -47.10  19.00-120.00  128
 10  ω    -48.00 -23.00   0.50    0.05    --  -91.75  45.00  30.00   50
 11  ω    -53.00 -25.00   0.50    0.05    --  -91.75  45.00   0.00   56
 12  ω    -49.00 -23.00   0.50    0.05    --  -91.75  45.00 -60.00   52
 13  ω     53.00  78.00   0.50    0.05    --  113.25 -77.00-150.00   50
 14  ω     42.00  69.00   0.50    0.05    --  113.25 -61.00 120.00   54
 15  ω     42.00  68.00   0.50    0.05    --  113.25 -61.00-180.00   52
 16  ω     43.00  92.00   0.50    0.05    --  113.25 -77.00 -90.00   98
 17  ω     77.00 103.00   0.50    0.05    --  113.25-125.00 150.00   52
 18  ω    132.00 175.00   0.50    0.05    --  113.25  77.00-150.00   86
 19  ω     42.00  67.00   0.50    0.05    --  113.25 -61.00  30.00   50
 20  ω     46.00  92.00   0.50    0.05    --  113.25 -77.00 120.00   92
 21  ω     42.00  68.00   0.50    0.05    --  113.25 -61.00 -60.00   52
 22  ω     43.00  81.00   0.50    0.05    --  113.25 -94.00  90.00   76
 23  ω     97.00 168.00   0.50    0.05    --  113.25 125.00 -60.00  142
 24  ω    147.00 176.00   0.50    0.05    --  113.25  45.00 120.00   58
 25  ω    114.00 172.00   0.50    0.05    --  113.25  30.00-120.00  116
 26  ω    110.00 143.00   0.50    0.05    --  113.25  45.00 120.00   66
 27  ω     42.00  89.00   0.50    0.05    --  113.25 -77.00  90.00   94
 28  ω    128.00 162.00   0.50    0.05    --  113.25  15.00  60.00   68
 29  ω     43.00  69.00   0.50    0.05    --  113.25 -61.00 -90.00   52
 30  ω     44.00  69.00   0.50    0.05    --  113.25 -77.00-120.00   50
 31  ω     45.00  71.00   0.50    0.05    --  113.25 -77.00  60.00   52
 32  ω     43.00  68.00   0.50    0.05    --  113.25 -61.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4559
_reflns_number_total             4941
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4833
_refine_diff_density_min         -0.3568
_refine_diff_density_rms         0.0663
_refine_ls_d_res_high            0.7823
_refine_ls_d_res_low             11.0987
_refine_ls_extinction_coef       0.00066(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.0251
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+1.1280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0686
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C6(H6a,H6b,H6c), C25(H25a,H25b,H25c), C14(H14a,H14b,
 H14c), C26(H26a,H26b,H26c), C13(H13a,H13b,H13c), C7(H7a,H7b,H7c), C15(H15a,
 H15b,H15c), C16(H16a,H16b,H16c), C27(H27a,H27b,H27c), C24(H24a,H24b,H24c),
 C17(H17a,H17b,H17c)
;
_atom_sites_solution_primary     iterative
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
Y1 Y 0.247809(12) 0.411795(8) 0.246964(7) 0.01244(7) Uani 1.000000 .
N1 N 0.06709(13) 0.38172(9) 0.32318(8) 0.0167(3) Uani 1.000000 .
C9 C 0.19807(16) 0.32895(10) 0.10427(9) 0.0167(3) Uani 1.000000 .
C8 C 0.06025(16) 0.35748(11) 0.12081(9) 0.0168(3) Uani 1.000000 .
C21 C 0.52890(16) 0.41984(10) 0.29740(10) 0.0175(3) Uani 1.000000 .
C2 C 0.08838(16) 0.29574(10) 0.34939(10) 0.0182(3) Uani 1.000000 .
C5 C -0.02412(17) 0.41858(11) 0.37231(10) 0.0185(3) Uani 1.000000 .
C22 C 0.46689(16) 0.39305(11) 0.36752(10) 0.0174(3) Uani 1.000000 .
C23 C 0.30904(17) 0.46470(12) 0.46750(10) 0.0221(3) Uani 1.000000 .
H23a H 0.2527(12) 0.5188(4) 0.4682(4) 0.0332(5) Uiso 1.000000 GR
H23b H 0.2443(11) 0.4140(5) 0.4664(4) 0.0332(5) Uiso 1.000000 GR
H23c H 0.38180(19) 0.4620(9) 0.51711(10) 0.0332(5) Uiso 1.000000 GR
C20 C 0.48398(16) 0.50726(10) 0.27816(10) 0.0177(3) Uani 1.000000 .
C19 C 0.39202(16) 0.53394(10) 0.33599(10) 0.0176(3) Uani 1.000000 .
C12 C 0.05831(17) 0.45032(11) 0.11782(9) 0.0182(3) Uani 1.000000 .
C18 C 0.38341(16) 0.46353(11) 0.39175(9) 0.0169(3) Uani 1.000000 .
C6 C 0.18053(18) 0.23371(11) 0.30828(10) 0.0218(3) Uani 1.000000 .
H6a H 0.1268(6) 0.2142(7) 0.2555(4) 0.0327(5) Uiso 1.000000 GR
H6b H 0.2692(7) 0.2637(3) 0.2985(7) 0.0327(5) Uiso 1.000000 GR
H6c H 0.2057(12) 0.1828(4) 0.3441(4) 0.0327(5) Uiso 1.000000 GR
C25 C 0.54408(18) 0.56838(12) 0.21932(11) 0.0256(4) Uani 1.000000 .
H25a H 0.5726(14) 0.53453(16) 0.1734(5) 0.0383(5) Uiso 1.000000 GR
H25b H 0.4700(5) 0.6113(6) 0.1978(7) 0.0383(5) Uiso 1.000000 GR
H25c H 0.6287(9) 0.5990(7) 0.2485(2) 0.0383(5) Uiso 1.000000 GR
C10 C 0.27922(17) 0.40453(10) 0.08872(10) 0.0179(3) Uani 1.000000 .
C14 C 0.24828(18) 0.23610(11) 0.09664(10) 0.0222(3) Uani 1.000000 .
H14a H 0.3461(6) 0.2295(2) 0.1271(7) 0.0333(5) Uiso 1.000000 GR
H14b H 0.1824(8) 0.19607(12) 0.1195(7) 0.0333(5) Uiso 1.000000 GR
H14c H 0.2491(14) 0.2221(3) 0.03827(12) 0.0333(5) Uiso 1.000000 GR
C26 C 0.63179(17) 0.36584(12) 0.25540(11) 0.0243(3) Uani 1.000000 .
H26a H 0.5868(6) 0.3094(4) 0.2385(8) 0.0365(5) Uiso 1.000000 GR
H26b H 0.6543(12) 0.3972(4) 0.2066(5) 0.0365(5) Uiso 1.000000 GR
H26c H 0.7212(6) 0.3558(8) 0.2938(3) 0.0365(5) Uiso 1.000000 GR
C4 C -0.06139(17) 0.35691(12) 0.42708(10) 0.0222(3) Uani 1.000000 .
H4 H -0.12421(17) 0.36571(12) 0.46700(10) 0.0267(4) Uiso 1.000000 R
C3 C 0.01097(18) 0.27824(12) 0.41294(10) 0.0232(3) Uani 1.000000 .
H3 H 0.00706(18) 0.22422(12) 0.44147(10) 0.0278(4) Uiso 1.000000 R
C13 C -0.06508(17) 0.29944(12) 0.13342(10) 0.0224(3) Uani 1.000000 .
H13a H -0.0410(6) 0.23823(15) 0.1232(8) 0.0337(5) Uiso 1.000000 GR
H13b H -0.0848(9) 0.3055(7) 0.1903(3) 0.0337(5) Uiso 1.000000 GR
H13c H -0.1510(4) 0.3168(6) 0.0950(6) 0.0337(5) Uiso 1.000000 GR
C7 C -0.07012(18) 0.51242(12) 0.36243(11) 0.0255(4) Uani 1.000000 .
H7a H -0.0094(10) 0.5428(2) 0.3274(7) 0.0383(5) Uiso 1.000000 GR
H7b H -0.1716(5) 0.51528(12) 0.3366(8) 0.0383(5) Uiso 1.000000 GR
H7c H -0.0595(14) 0.5407(3) 0.41677(14) 0.0383(5) Uiso 1.000000 GR
C11 C 0.19302(17) 0.47999(11) 0.09756(9) 0.0184(3) Uani 1.000000 .
C15 C 0.41975(19) 0.40185(12) 0.05411(11) 0.0239(4) Uani 1.000000 .
H15a H 0.4731(7) 0.4565(4) 0.0678(7) 0.0359(5) Uiso 1.000000 GR
H15b H 0.4779(6) 0.3521(5) 0.0781(6) 0.0359(5) Uiso 1.000000 GR
H15c H 0.39976(19) 0.3951(9) -0.00603(14) 0.0359(5) Uiso 1.000000 GR
C16 C 0.2251(2) 0.57356(11) 0.07691(11) 0.0249(4) Uani 1.000000 .
H16a H 0.2168(15) 0.61115(18) 0.1246(3) 0.0374(5) Uiso 1.000000 GR
H16b H 0.3236(6) 0.5775(2) 0.0633(9) 0.0374(5) Uiso 1.000000 GR
H16c H 0.1559(10) 0.5930(3) 0.0295(6) 0.0374(5) Uiso 1.000000 GR
C27 C 0.50175(19) 0.31012(11) 0.41603(11) 0.0244(3) Uani 1.000000 .
H27a H 0.4150(4) 0.2893(5) 0.4372(7) 0.0366(5) Uiso 1.000000 GR
H27b H 0.5345(14) 0.2652(3) 0.3801(2) 0.0366(5) Uiso 1.000000 GR
H27c H 0.5784(10) 0.3218(2) 0.4624(5) 0.0366(5) Uiso 1.000000 GR
C24 C 0.32656(19) 0.62383(11) 0.34071(12) 0.0260(4) Uani 1.000000 .
H24a H 0.2885(13) 0.6441(4) 0.28492(13) 0.0389(5) Uiso 1.000000 GR
H24b H 0.2478(10) 0.6211(2) 0.3741(7) 0.0389(5) Uiso 1.000000 GR
H24c H 0.4009(4) 0.6648(2) 0.3662(8) 0.0389(5) Uiso 1.000000 GR
C17 C -0.06670(19) 0.50910(12) 0.12868(11) 0.0272(4) Uani 1.000000 .
H17a H -0.1357(8) 0.4768(3) 0.1570(8) 0.0409(6) Uiso 1.000000 GR
H17b H -0.0310(3) 0.5603(5) 0.1617(7) 0.0409(6) Uiso 1.000000 GR
H17c H -0.1148(10) 0.5285(8) 0.07443(12) 0.0409(6) Uiso 1.000000 GR


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
Y1 N1 2.2889(12) . ?
Y1 C9 2.6356(15) . ?
Y1 C8 2.6369(15) . ?
Y1 C21 2.6370(15) . ?
Y1 C2 2.9827(15) . ?
Y1 C22 2.6408(15) . ?
Y1 C20 2.6297(15) . ?
Y1 C19 2.6128(15) . ?
Y1 C12 2.6162(15) . ?
Y1 C18 2.6379(15) . ?
Y1 H6b 2.408(8) . ?
Y1 C10 2.6519(16) . ?
Y1 C11 2.6371(15) . ?
N1 C2 1.384(2) . ?
N1 C5 1.375(2) . ?
C9 C8 1.422(2) . ?
C9 C10 1.423(2) . ?
C9 C14 1.502(2) . ?
C8 C12 1.416(2) . ?
C8 C13 1.506(2) . ?
C21 C22 1.420(2) . ?
C21 C20 1.419(2) . ?
C21 C26 1.506(2) . ?
C2 C6 1.503(2) . ?
C2 C3 1.378(2) . ?
C5 C4 1.379(2) . ?
C5 C7 1.496(2) . ?
C22 C18 1.418(2) . ?
C22 C27 1.503(2) . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C23 C18 1.508(2) . ?
C20 C19 1.428(2) . ?
C20 C25 1.507(2) . ?
C19 C18 1.419(2) . ?
C19 C24 1.507(2) . ?
C12 C11 1.422(2) . ?
C12 C17 1.503(2) . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C10 C11 1.424(2) . ?
C10 C15 1.505(2) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.413(2) . ?
C3 H3 0.9500 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C11 C16 1.506(2) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?

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
C9 Y1 N1 109.83(5) . . ?
C8 Y1 N1 84.58(5) . . ?
C8 Y1 C9 31.30(5) . . ?
C21 Y1 N1 128.27(5) . . ?
C21 Y1 C9 109.69(5) . . ?
C21 Y1 C8 140.88(5) . . ?
C2 Y1 N1 26.50(4) . . ?
C2 Y1 C9 100.17(5) . . ?
C2 Y1 C8 85.68(4) . . ?
C2 Y1 C21 114.11(5) . . ?
C22 Y1 N1 97.11(5) . . ?
C22 Y1 C9 128.78(5) . . ?
C22 Y1 C8 154.63(5) . . ?
C22 Y1 C21 31.21(5) . . ?
C22 Y1 C2 84.96(5) . . ?
C20 Y1 N1 132.09(5) . . ?
C20 Y1 C9 118.07(5) . . ?
C20 Y1 C8 140.13(5) . . ?
C20 Y1 C21 31.25(5) . . ?
C20 Y1 C2 133.90(5) . . ?
C20 Y1 C22 51.62(5) . . ?
C19 Y1 N1 101.53(5) . . ?
C19 Y1 C9 147.65(5) . . ?
C19 Y1 C8 152.75(5) . . ?
C19 Y1 C21 52.01(5) . . ?
C19 Y1 C2 111.62(5) . . ?
C19 Y1 C22 51.77(5) . . ?
C19 Y1 C20 31.61(5) . . ?
C12 Y1 N1 91.13(5) . . ?
C12 Y1 C9 51.80(5) . . ?
C12 Y1 C8 31.28(5) . . ?
C12 Y1 C21 140.04(5) . . ?
C12 Y1 C2 104.65(5) . . ?
C12 Y1 C22 170.29(5) . . ?
C12 Y1 C20 118.76(5) . . ?
C12 Y1 C19 121.50(5) . . ?
C18 Y1 N1 82.26(5) . . ?
C18 Y1 C9 159.73(5) . . ?
C18 Y1 C8 166.69(5) . . ?
C18 Y1 C21 51.73(5) . . ?
C18 Y1 C2 83.44(4) . . ?
C18 Y1 C22 31.17(5) . . ?
C18 Y1 C20 51.83(5) . . ?
C18 Y1 C19 31.35(5) . . ?
C18 Y1 C12 146.82(5) . . ?
H6b Y1 N1 69.57(6) . . ?
H6b Y1 C9 81.7(2) . . ?
H6b Y1 C8 89.5(3) . . ?
H6b Y1 C21 84.64(17) . . ?
H6b Y1 C2 43.07(5) . . ?
H6b Y1 C22 67.8(2) . . ?
H6b Y1 C20 115.27(19) . . ?
H6b Y1 C19 117.6(3) . . ?
H6b Y1 C12 120.3(2) . . ?
H6b Y1 C18 87.8(3) . . ?
C10 Y1 N1 136.13(5) . . ?
C10 Y1 C9 31.22(5) . . ?
C10 Y1 C8 51.57(5) . . ?
C10 Y1 C21 93.39(5) . . ?
C10 Y1 C2 131.35(5) . . ?
C10 Y1 C22 122.69(5) . . ?
C10 Y1 C20 90.13(5) . . ?
C10 Y1 C19 116.89(5) . . ?
C10 Y1 C12 51.63(5) . . ?
C10 Y1 C18 141.48(5) . . ?
C10 Y1 H6b 106.7(2) . . ?
C11 Y1 N1 121.78(5) . . ?
C11 Y1 C9 51.85(5) . . ?
C11 Y1 C8 51.82(5) . . ?
C11 Y1 C21 108.67(5) . . ?
C11 Y1 C2 135.27(5) . . ?
C11 Y1 C22 139.35(5) . . ?
C11 Y1 C20 90.25(5) . . ?
C11 Y1 C19 104.47(5) . . ?
C11 Y1 C12 31.40(5) . . ?
C11 Y1 C18 135.82(5) . . ?
C11 Y1 H6b 133.6(2) . . ?
C11 Y1 C10 31.23(5) . . ?
C2 N1 Y1 105.95(9) . . ?
C5 N1 Y1 143.85(11) . . ?
C5 N1 C2 106.19(13) . . ?
C8 C9 Y1 74.40(8) . . ?
C10 C9 Y1 75.02(9) . . ?
C10 C9 C8 107.92(14) . . ?
C14 C9 Y1 120.58(10) . . ?
C14 C9 C8 127.33(14) . . ?
C14 C9 C10 124.54(14) . . ?
C9 C8 Y1 74.30(8) . . ?
C12 C8 Y1 73.55(8) . . ?
C12 C8 C9 107.84(13) . . ?
C13 C8 Y1 121.16(10) . . ?
C13 C8 C9 126.19(15) . . ?
C13 C8 C12 125.85(14) . . ?
C22 C21 Y1 74.54(9) . . ?
C20 C21 Y1 74.09(8) . . ?
C20 C21 C22 107.88(14) . . ?
C26 C21 Y1 120.32(10) . . ?
C26 C21 C22 125.15(15) . . ?
C26 C21 C20 126.86(15) . . ?
N1 C2 Y1 47.55(7) . . ?
C6 C2 Y1 75.82(9) . . ?
C6 C2 N1 121.50(13) . . ?
C3 C2 Y1 154.22(12) . . ?
C3 C2 N1 110.48(14) . . ?
C3 C2 C6 127.98(15) . . ?
C4 C5 N1 109.84(14) . . ?
C7 C5 N1 121.37(14) . . ?
C7 C5 C4 128.79(15) . . ?
C21 C22 Y1 74.24(9) . . ?
C18 C22 Y1 74.30(9) . . ?
C18 C22 C21 108.36(14) . . ?
C27 C22 Y1 124.71(11) . . ?
C27 C22 C21 125.92(15) . . ?
C27 C22 C18 125.09(15) . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C18 C23 H23a 109.5 . . ?
C18 C23 H23b 109.5 . . ?
C18 C23 H23c 109.5 . . ?
C21 C20 Y1 74.66(9) . . ?
C19 C20 Y1 73.54(8) . . ?
C19 C20 C21 107.91(14) . . ?
C25 C20 Y1 126.81(10) . . ?
C25 C20 C21 126.64(15) . . ?
C25 C20 C19 124.40(15) . . ?
C20 C19 Y1 74.84(8) . . ?
C18 C19 Y1 75.30(9) . . ?
C18 C19 C20 107.92(14) . . ?
C24 C19 Y1 119.78(10) . . ?
C24 C19 C20 125.53(15) . . ?
C24 C19 C18 126.36(15) . . ?
C8 C12 Y1 75.17(8) . . ?
C11 C12 Y1 75.11(9) . . ?
C11 C12 C8 108.58(13) . . ?
C17 C12 Y1 118.89(11) . . ?
C17 C12 C8 126.71(15) . . ?
C17 C12 C11 124.61(16) . . ?
C22 C18 Y1 74.53(9) . . ?
C23 C18 Y1 121.58(10) . . ?
C23 C18 C22 125.30(15) . . ?
C19 C18 Y1 73.35(8) . . ?
C19 C18 C22 107.91(14) . . ?
C19 C18 C23 126.63(15) . . ?
H6a C6 C2 109.5 . . ?
H6b C6 C2 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C2 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
C6 H6b Y1 117.8(6) . . ?
H25a C25 C20 109.5 . . ?
H25b C25 C20 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C20 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
C9 C10 Y1 73.76(9) . . ?
C11 C10 Y1 73.81(9) . . ?
C11 C10 C9 108.16(14) . . ?
C15 C10 Y1 126.66(11) . . ?
C15 C10 C9 124.25(15) . . ?
C15 C10 C11 126.73(15) . . ?
H14a C14 C9 109.5 . . ?
H14b C14 C9 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C9 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H26a C26 C21 109.5 . . ?
H26b C26 C21 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C21 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H4 C4 C5 126.29(10) . . ?
C3 C4 C5 107.43(14) . . ?
C3 C4 H4 126.29(9) . . ?
C4 C3 C2 106.06(15) . . ?
H3 C3 C2 126.97(10) . . ?
H3 C3 C4 126.97(9) . . ?
H13a C13 C8 109.5 . . ?
H13b C13 C8 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C8 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H7a C7 C5 109.5 . . ?
H7b C7 C5 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C5 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
C12 C11 Y1 73.48(9) . . ?
C10 C11 Y1 74.96(9) . . ?
C10 C11 C12 107.47(14) . . ?
C16 C11 Y1 124.30(11) . . ?
C16 C11 C12 124.46(15) . . ?
C16 C11 C10 127.44(15) . . ?
H15a C15 C10 109.5 . . ?
H15b C15 C10 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C10 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C11 109.5 . . ?
H16b C16 C11 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C11 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H27a C27 C22 109.5 . . ?
H27b C27 C22 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C22 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H24a C24 C19 109.5 . . ?
H24b C24 C19 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C19 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H17a C17 C12 109.5 . . ?
H17b C17 C12 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C12 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N1 C2 C6 -18.18(11) . . . . ?
Y1 N1 C2 C3 163.98(10) . . . . ?
Y1 N1 C5 C4 -152.99(19) . . . . ?
Y1 N1 C5 C7 27.26(19) . . . . ?
Y1 C9 C8 C12 66.46(8) . . . . ?
Y1 C9 C8 C13 -117.41(9) . . . . ?
Y1 C9 C10 C11 -66.35(9) . . . . ?
Y1 C9 C10 C15 123.64(9) . . . . ?
Y1 C8 C9 C10 -68.14(9) . . . . ?
Y1 C8 C9 C14 116.83(9) . . . . ?
Y1 C8 C12 C11 68.32(9) . . . . ?
Y1 C8 C12 C17 -115.22(10) . . . . ?
Y1 C21 C22 C18 -67.05(9) . . . . ?
Y1 C21 C22 C27 121.75(9) . . . . ?
Y1 C21 C20 C19 66.59(9) . . . . ?
Y1 C21 C20 C25 -124.77(10) . . . . ?
Y1 C2 N1 C5 -163.23(8) . . . . ?
Y1 C2 C3 C4 27.7(2) . . . . ?
Y1 C22 C21 C20 67.16(9) . . . . ?
Y1 C22 C21 C26 -116.47(9) . . . . ?
Y1 C22 C18 C23 118.02(9) . . . . ?
Y1 C22 C18 C19 -66.31(9) . . . . ?
Y1 C20 C21 C22 -67.47(9) . . . . ?
Y1 C20 C21 C26 116.25(9) . . . . ?
Y1 C20 C19 C18 68.66(9) . . . . ?
Y1 C20 C19 C24 -116.04(10) . . . . ?
Y1 C19 C20 C21 -67.33(9) . . . . ?
Y1 C19 C20 C25 123.71(9) . . . . ?
Y1 C19 C18 C22 67.10(9) . . . . ?
Y1 C19 C18 C23 -117.31(9) . . . . ?
Y1 C12 C8 C9 -66.96(9) . . . . ?
Y1 C12 C8 C13 116.89(9) . . . . ?
Y1 C12 C11 C10 67.85(9) . . . . ?
Y1 C12 C11 C16 -120.62(9) . . . . ?
Y1 C18 C22 C21 67.02(9) . . . . ?
Y1 C18 C22 C27 -121.70(9) . . . . ?
Y1 C18 C19 C20 -68.35(9) . . . . ?
Y1 C18 C19 C24 116.39(10) . . . . ?
Y1 C10 C9 C8 67.72(9) . . . . ?
Y1 C10 C9 C14 -117.08(9) . . . . ?
Y1 C10 C11 C12 -66.85(9) . . . . ?
Y1 C10 C11 C16 121.95(10) . . . . ?
Y1 C11 C12 C8 -68.36(8) . . . . ?
Y1 C11 C12 C17 115.09(9) . . . . ?
Y1 C11 C10 C9 66.31(9) . . . . ?
Y1 C11 C10 C15 -123.99(10) . . . . ?
N1 C2 C3 C4 -0.17(14) . . . . ?
N1 C5 C4 C3 0.96(15) . . . . ?
C9 C8 C12 C11 1.36(14) . . . . ?
C9 C8 C12 C17 177.82(12) . . . . ?
C9 C10 C11 C12 -0.53(14) . . . . ?
C9 C10 C11 C16 -171.74(12) . . . . ?
C8 C12 C11 C10 -0.51(13) . . . . ?
C8 C12 C11 C16 171.02(12) . . . . ?
C21 C22 C18 C23 -174.96(12) . . . . ?
C21 C22 C18 C19 0.71(14) . . . . ?
C21 C20 C19 C18 1.32(14) . . . . ?
C21 C20 C19 C24 176.63(12) . . . . ?
C2 C3 C4 C5 -0.47(15) . . . . ?
C22 C18 C19 C20 -1.25(14) . . . . ?
C22 C18 C19 C24 -176.51(12) . . . . ?
C23 C18 C19 C20 174.34(16) . . . . ?
C23 C18 C19 C24 -0.92(19) . . . . ?
C12 C11 C10 C15 169.16(12) . . . . ?


_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
;
