# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_Photo2-TbI4-TBA
_database_code_depnum_ccdc_archive 'CCDC 2369830'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C46 H42 N2 O2 Tb I4), 2(C16 H36 N), C6 H4 Cl2'
_chemical_formula_sum            'C130 H160 Cl2 I8 N6 O4 Tb2'
_chemical_formula_weight         3274.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.2595(5)
_cell_length_b                   17.8907(4)
_cell_length_c                   23.9293(6)
_cell_angle_alpha                70.864(2)
_cell_angle_beta                 86.314(2)
_cell_angle_gamma                85.894(2)
_cell_volume                     6553.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    25414
_cell_measurement_theta_min      1.7700
_cell_measurement_theta_max      23.2750

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             3204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.047
_shelx_estimated_absorpt_T_min   0.391
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_T_min  0.81558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            65938
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.578
_diffrn_reflns_theta_max         23.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.773
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.773
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.773
_reflns_number_total             18351
_reflns_number_gt                14657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       
'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024) (IMPORT)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1116P)²+317.2705P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18351
_refine_ls_number_parameters     1426
_refine_ls_number_restraints     1421
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.1247
_refine_ls_wR_factor_ref         0.3018
_refine_ls_wR_factor_gt          0.2849
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_THETM01_Photo2-TbI4-TBA     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Crystal sample was low quality and low diffracting. 
As a result there were no "observed" reflections at high diffraction
angles, the used value was optimal to make stable diffraction pattern 
integration.
;
_vrf_PLAT097_Photo2-TbI4-TBA     
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       8.50 eA-3
RESPONSE: The presence of additional positive density in heavy atoms is due to 
the truncation of the Fourier series.  
;
_vrf_PLAT342_Photo2-TbI4-TBA     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03492 Ang.  
RESPONSE: All the problems come from low quality diffraction data, as
mentioned above. Additionally one can mention that essential part of the 
structure is disordered. Both affect on bond precision.
;
_vrf_PLAT410_Photo2-TbI4-TBA     
;
PROBLEM: Short Intra H...H Contact  H108     ..H111     .       1.86 Ang.  
RESPONSE: The hydrogen atoms were assigned geometrically, in real local 
configyration there is no such short contacts.
;
_vrf_PLAT601_Photo2-TbI4-TBA     
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        103 Ang**3
RESPONSE: The voids are located on 2 or 3 sites. Probabaly,
this is effect of the disordered CH2-CH2-CH3 groups.
;
# end Validation Reply Form 

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
Tb1 Tb 0.5000 0.5000 0.5000 0.0328(3) Uani 1 2 d S U P . .
I11 I 0.53245(9) 0.67730(8) 0.46139(6) 0.0401(4) Uani 1 1 d . U . . .
I12 I 0.66885(9) 0.47121(9) 0.44058(7) 0.0452(4) Uani 1 1 d . U . . .
O11 O 0.4291(9) 0.5214(8) 0.4207(6) 0.042(3) Uani 1 1 d . U . . .
C11 C 0.4049(12) 0.4646(12) 0.3328(9) 0.036(4) Uani 1 1 d . U . . .
H11 H 0.4242 0.4321 0.3701 0.043 Uiso 1 1 calc R U . . .
N12 N 0.4867(12) 0.3403(11) 0.2447(8) 0.048(3) Uani 1 1 d . U . . .
C101 C 0.3768(13) 0.5610(12) 0.3802(9) 0.036(3) Uani 1 1 d . U . . .
C102 C 0.3388(14) 0.6346(13) 0.3831(10) 0.045(4) Uani 1 1 d . U . . .
H102 H 0.3500 0.6519 0.4152 0.054 Uiso 1 1 calc R U . . .
C103 C 0.2885(14) 0.6793(13) 0.3422(10) 0.048(4) Uani 1 1 d . U . . .
H103 H 0.2663 0.7288 0.3446 0.057 Uiso 1 1 calc R U . . .
C104 C 0.2674(15) 0.6536(14) 0.2941(10) 0.049(4) Uani 1 1 d . U . . .
C105 C 0.2110(15) 0.7002(15) 0.2525(10) 0.055(4) Uani 1 1 d . U . . .
H105 H 0.1895 0.7498 0.2552 0.066 Uiso 1 1 calc R U . . .
C106 C 0.1869(16) 0.6743(15) 0.2081(11) 0.060(5) Uani 1 1 d . U . . .
H106 H 0.1496 0.7060 0.1797 0.073 Uiso 1 1 calc R U . . .
C107 C 0.2180(15) 0.6017(15) 0.2055(11) 0.056(5) Uani 1 1 d . U . . .
H107 H 0.2004 0.5830 0.1756 0.067 Uiso 1 1 calc R U . . .
C108 C 0.2737(15) 0.5555(15) 0.2451(10) 0.053(4) Uani 1 1 d . U . . .
H108 H 0.2942 0.5059 0.2420 0.064 Uiso 1 1 calc R U . . .
C109 C 0.3009(14) 0.5813(13) 0.2910(9) 0.044(4) Uani 1 1 d . U . . .
C110 C 0.3605(12) 0.5357(12) 0.3325(9) 0.035(3) Uani 1 1 d . U . . .
C111 C 0.4238(13) 0.4362(13) 0.2861(9) 0.042(4) Uani 1 1 d . U . . .
H111 H 0.4029 0.4659 0.2486 0.050 Uiso 1 1 calc R U . . .
C112 C 0.4707(13) 0.3680(12) 0.2901(9) 0.040(3) Uani 1 1 d . U . . .
C113 C 0.5114(14) 0.3058(13) 0.3453(10) 0.045(3) Uani 1 1 d . U . . .
C114 C 0.5497(14) 0.2462(13) 0.3181(10) 0.048(4) Uani 1 1 d . U . . .
C115 C 0.6002(16) 0.1783(15) 0.3435(12) 0.061(5) Uani 1 1 d . U . . .
H115 H 0.6121 0.1628 0.3842 0.074 Uiso 1 1 calc R U . . .
C116 C 0.6319(16) 0.1346(15) 0.3093(12) 0.062(5) Uani 1 1 d . U . . .
H116 H 0.6660 0.0881 0.3260 0.074 Uiso 1 1 calc R U . . .
C117 C 0.6140(17) 0.1588(16) 0.2492(12) 0.066(5) Uani 1 1 d . U . . .
H117 H 0.6377 0.1286 0.2256 0.079 Uiso 1 1 calc R U . . .
C118 C 0.5646(16) 0.2231(15) 0.2235(11) 0.057(4) Uani 1 1 d . U . . .
H118 H 0.5497 0.2370 0.1835 0.069 Uiso 1 1 calc R U . . .
C119 C 0.5367(14) 0.2684(13) 0.2600(10) 0.045(4) Uani 1 1 d . U . . .
C120 C 0.4565(15) 0.3815(14) 0.1859(10) 0.052(5) Uani 1 1 d . U . . .
H12A H 0.4760 0.3522 0.1590 0.079 Uiso 1 1 calc R U . . .
H12B H 0.4770 0.4349 0.1711 0.079 Uiso 1 1 calc R U . . .
H12C H 0.3960 0.3850 0.1879 0.079 Uiso 1 1 calc R U . . .
C121 C 0.5772(15) 0.3433(15) 0.3683(11) 0.056(5) Uani 1 1 d . U . . .
H12D H 0.5509 0.3826 0.3852 0.084 Uiso 1 1 calc R U . . .
H12E H 0.6157 0.3694 0.3356 0.084 Uiso 1 1 calc R U . . .
H12F H 0.6074 0.3022 0.3989 0.084 Uiso 1 1 calc R U . . .
C122 C 0.4456(15) 0.2655(14) 0.3927(10) 0.051(5) Uani 1 1 d . U . . .
H12G H 0.4190 0.3042 0.4100 0.076 Uiso 1 1 calc R U . . .
H12H H 0.4718 0.2217 0.4238 0.076 Uiso 1 1 calc R U . . .
H12I H 0.4041 0.2450 0.3744 0.076 Uiso 1 1 calc R U . . .
Tb2 Tb 0.5000 0.5000 0.0000 0.0340(4) Uani 1 2 d S U P . .
I21 I 0.34139(9) 0.53567(9) 0.06674(6) 0.0450(4) Uani 1 1 d . U . . .
I22 I 0.46263(10) 0.32284(8) 0.04068(6) 0.0438(4) Uani 1 1 d . U . . .
O21 O 0.5758(9) 0.4815(8) 0.0765(6) 0.041(2) Uani 1 1 d . U . . .
C21 C 0.6035(13) 0.5412(12) 0.1633(9) 0.039(4) Uani 1 1 d . U . . .
H21 H 0.5797 0.5728 0.1274 0.047 Uiso 1 1 calc R U . . .
N22 N 0.5314(11) 0.6613(10) 0.2575(8) 0.040(3) Uani 1 1 d . U . . .
C201 C 0.6315(13) 0.4433(12) 0.1133(8) 0.035(3) Uani 1 1 d . U . . .
C202 C 0.6685(14) 0.3692(12) 0.1130(9) 0.042(4) Uani 1 1 d . U . . .
H202 H 0.6558 0.3504 0.0820 0.051 Uiso 1 1 calc R U . . .
C203 C 0.7208(14) 0.3233(13) 0.1540(9) 0.043(4) Uani 1 1 d . U . . .
H203 H 0.7418 0.2731 0.1523 0.051 Uiso 1 1 calc R U . . .
C204 C 0.7444(14) 0.3521(13) 0.2004(10) 0.046(4) Uani 1 1 d . U . . .
C205 C 0.8047(15) 0.3080(14) 0.2394(10) 0.053(4) Uani 1 1 d . U . . .
H205 H 0.8268 0.2585 0.2370 0.063 Uiso 1 1 calc R U . . .
C206 C 0.8313(17) 0.3375(16) 0.2807(12) 0.064(5) Uani 1 1 d . U . . .
H206 H 0.8698 0.3073 0.3088 0.077 Uiso 1 1 calc R U . . .
C207 C 0.8023(16) 0.4099(16) 0.2813(11) 0.061(5) Uani 1 1 d . U . . .
H207 H 0.8229 0.4298 0.3097 0.074 Uiso 1 1 calc R U . . .
C208 C 0.7451(15) 0.4564(15) 0.2437(11) 0.056(4) Uani 1 1 d . U . . .
H208 H 0.7280 0.5074 0.2456 0.067 Uiso 1 1 calc R U . . .
C209 C 0.7120(14) 0.4280(12) 0.2023(9) 0.041(4) Uani 1 1 d . U . . .
C210 C 0.6491(13) 0.4711(12) 0.1611(9) 0.039(3) Uani 1 1 d . U . . .
C211 C 0.5894(13) 0.5689(13) 0.2089(10) 0.042(4) Uani 1 1 d . U . . .
H211 H 0.6121 0.5377 0.2454 0.050 Uiso 1 1 calc R U . . .
C212 C 0.5448(13) 0.6392(13) 0.2085(9) 0.041(3) Uani 1 1 d . U . . .
C213 C 0.5079(15) 0.7041(14) 0.1565(10) 0.047(3) Uani 1 1 d . U . . .
C214 C 0.4696(14) 0.7606(13) 0.1842(10) 0.046(4) Uani 1 1 d . U . . .
C215 C 0.4248(15) 0.8322(14) 0.1613(11) 0.051(4) Uani 1 1 d . U . . .
H215 H 0.4144 0.8529 0.1203 0.062 Uiso 1 1 calc R U . . .
C216 C 0.3950(16) 0.8739(15) 0.2003(11) 0.058(5) Uani 1 1 d . U . . .
H216 H 0.3607 0.9208 0.1858 0.070 Uiso 1 1 calc R U . . .
C217 C 0.4152(15) 0.8470(14) 0.2590(11) 0.055(5) Uani 1 1 d . U . . .
H217 H 0.3981 0.8777 0.2838 0.066 Uiso 1 1 calc R U . . .
C218 C 0.4599(15) 0.7761(13) 0.2819(10) 0.049(4) Uani 1 1 d . U . . .
H218 H 0.4724 0.7564 0.3226 0.058 Uiso 1 1 calc R U . . .
C219 C 0.4856(14) 0.7350(13) 0.2440(10) 0.043(4) Uani 1 1 d . U . . .
C220 C 0.5601(13) 0.6159(13) 0.3150(9) 0.042(4) Uani 1 1 d . U . . .
H22A H 0.5427 0.6436 0.3433 0.062 Uiso 1 1 calc R U . . .
H22B H 0.6205 0.6095 0.3130 0.062 Uiso 1 1 calc R U . . .
H22C H 0.5367 0.5636 0.3279 0.062 Uiso 1 1 calc R U . . .
C221 C 0.4376(15) 0.6711(14) 0.1306(10) 0.050(5) Uani 1 1 d . U . . .
H22D H 0.4618 0.6330 0.1119 0.075 Uiso 1 1 calc R U . . .
H22E H 0.4088 0.7150 0.1012 0.075 Uiso 1 1 calc R U . . .
H22F H 0.3984 0.6448 0.1627 0.075 Uiso 1 1 calc R U . . .
C222 C 0.5713(15) 0.7403(13) 0.1082(9) 0.047(4) Uani 1 1 d . U . . .
H22G H 0.5932 0.7006 0.0902 0.070 Uiso 1 1 calc R U . . .
H22H H 0.6164 0.7582 0.1251 0.070 Uiso 1 1 calc R U . . .
H22I H 0.5455 0.7855 0.0780 0.070 Uiso 1 1 calc R U . . .
Tb3 Tb 0.01281(7) 0.00310(6) 0.25783(4) 0.0387(3) Uani 1 1 d . U . . .
I31 I -0.00143(10) -0.15615(8) 0.23804(7) 0.0484(4) Uani 1 1 d . U . . .
I32 I -0.17708(10) 0.02321(10) 0.26370(6) 0.0501(4) Uani 1 1 d . U . . .
I33 I 0.02605(10) 0.15991(8) 0.28344(7) 0.0479(4) Uani 1 1 d . U . . .
I34 I 0.20062(10) -0.01145(10) 0.24443(7) 0.0516(4) Uani 1 1 d . U . . .
O31 O 0.0078(9) -0.0613(8) 0.3553(6) 0.0443(15) Uani 1 1 d . U . . .
O32 O 0.0087(9) 0.0703(8) 0.1605(6) 0.0451(15) Uani 1 1 d . U . . .
C31 C -0.0683(12) -0.0914(11) 0.4721(9) 0.034(3) Uani 1 1 d . U . . .
H31 H -0.0921 -0.1138 0.5109 0.041 Uiso 1 1 calc R U . . .
N32 N -0.1799(11) 0.0976(10) 0.4434(7) 0.039(3) Uani 1 1 d . U . . .
C33 C 0.0642(13) 0.0804(12) 0.0486(9) 0.037(4) Uani 1 1 d . U . . .
H33 H 0.0864 0.0447 0.0838 0.045 Uiso 1 1 calc R U . . .
N34 N 0.1584(11) -0.0172(10) -0.0536(7) 0.040(3) Uani 1 1 d . U . . .
C301 C 0.0300(13) -0.1245(12) 0.3983(9) 0.038(4) Uani 1 1 d . U . . .
C302 C 0.0953(14) -0.1768(12) 0.3872(10) 0.044(4) Uani 1 1 d . U . . .
H302 H 0.1226 -0.1633 0.3492 0.053 Uiso 1 1 calc R U . . .
C303 C 0.1191(14) -0.2452(13) 0.4295(10) 0.048(4) Uani 1 1 d . U . . .
H303 H 0.1621 -0.2786 0.4202 0.057 Uiso 1 1 calc R U . . .
C304 C 0.0826(14) -0.2669(12) 0.4851(10) 0.042(4) Uani 1 1 d . U . . .
C305 C 0.1067(14) -0.3398(12) 0.5292(9) 0.041(4) Uani 1 1 d . U . . .
H305 H 0.1482 -0.3738 0.5189 0.049 Uiso 1 1 calc R U . . .
C306 C 0.0736(14) -0.3619(13) 0.5838(10) 0.046(4) Uani 1 1 d . U . . .
H306 H 0.0916 -0.4103 0.6123 0.055 Uiso 1 1 calc R U . . .
C307 C 0.0114(13) -0.3122(12) 0.5989(9) 0.041(4) Uani 1 1 d . U . . .
H307 H -0.0136 -0.3281 0.6376 0.049 Uiso 1 1 calc R U . . .
C308 C -0.0133(14) -0.2428(12) 0.5595(9) 0.042(4) Uani 1 1 d . U . . .
H308 H -0.0538 -0.2098 0.5718 0.050 Uiso 1 1 calc R U . . .
C309 C 0.0186(13) -0.2173(11) 0.5005(9) 0.036(3) Uani 1 1 d . U . . .
C310 C -0.0063(12) -0.1425(11) 0.4549(8) 0.033(3) Uani 1 1 d . U . . .
C311 C -0.0976(14) -0.0197(13) 0.4441(10) 0.044(4) Uani 1 1 d . U . . .
H311 H -0.0799 0.0043 0.4039 0.053 Uiso 1 1 calc R U . . .
C312 C -0.1545(13) 0.0243(13) 0.4706(9) 0.042(3) Uani 1 1 d . U . . .
C313 C -0.1957(15) -0.0011(13) 0.5307(10) 0.049(3) Uani 1 1 d . U . . .
C314 C -0.2420(15) 0.0744(13) 0.5324(10) 0.048(4) Uani 1 1 d . U . . .
C315 C -0.2937(16) 0.0897(15) 0.5777(11) 0.057(5) Uani 1 1 d . U . . .
H315 H -0.3058 0.0488 0.6138 0.069 Uiso 1 1 calc R U . . .
C316 C -0.3267(16) 0.1677(15) 0.5672(11) 0.061(5) Uani 1 1 d . U . . .
H316 H -0.3558 0.1824 0.5981 0.073 Uiso 1 1 calc R U . . .
C317 C -0.3162(14) 0.2223(14) 0.5120(10) 0.044(4) Uani 1 1 d . U . . .
H317 H -0.3426 0.2737 0.5040 0.053 Uiso 1 1 calc R U . . .
C318 C -0.2680(13) 0.2046(13) 0.4671(10) 0.043(4) Uani 1 1 d . U . . .
H318 H -0.2603 0.2428 0.4291 0.051 Uiso 1 1 calc R U . . .
C319 C -0.2322(12) 0.1292(12) 0.4807(9) 0.036(3) Uani 1 1 d . U . . .
C320 C -0.1585(15) 0.1460(13) 0.3834(10) 0.051(5) Uani 1 1 d . U . . .
H32A H -0.1862 0.1987 0.3753 0.077 Uiso 1 1 calc R U . . .
H32B H -0.1763 0.1212 0.3556 0.077 Uiso 1 1 calc R U . . .
H32C H -0.0987 0.1509 0.3787 0.077 Uiso 1 1 calc R U . . .
C321 C -0.2640(17) -0.0655(15) 0.5333(12) 0.064(6) Uani 1 1 d . U . . .
H32D H -0.2355 -0.1151 0.5319 0.095 Uiso 1 1 calc R U . . .
H32E H -0.2994 -0.0442 0.4994 0.095 Uiso 1 1 calc R U . . .
H32F H -0.2979 -0.0757 0.5701 0.095 Uiso 1 1 calc R U . . .
C322 C -0.1426(15) -0.0341(14) 0.5853(10) 0.051(5) Uani 1 1 d . U . . .
H32G H -0.1127 -0.0832 0.5844 0.077 Uiso 1 1 calc R U . . .
H32H H -0.1783 -0.0449 0.6214 0.077 Uiso 1 1 calc R U . . .
H32I H -0.1031 0.0049 0.5850 0.077 Uiso 1 1 calc R U . . .
C323 C -0.0144(13) 0.1328(11) 0.1182(8) 0.034(3) Uani 1 1 d . U . . .
C324 C -0.0706(14) 0.1899(13) 0.1304(10) 0.045(4) Uani 1 1 d . U . . .
H324 H -0.0883 0.1832 0.1703 0.054 Uiso 1 1 calc R U . . .
C325 C -0.1001(15) 0.2543(13) 0.0867(10) 0.050(4) Uani 1 1 d . U . . .
H325 H -0.1400 0.2900 0.0964 0.061 Uiso 1 1 calc R U . . .
C326 C -0.0725(14) 0.2689(13) 0.0269(9) 0.042(4) Uani 1 1 d . U . . .
C327 C -0.1036(14) 0.3372(13) -0.0183(10) 0.046(4) Uani 1 1 d . U . . .
H327 H -0.1455 0.3711 -0.0084 0.056 Uiso 1 1 calc R U . . .
C328 C -0.0743(15) 0.3547(14) -0.0754(10) 0.052(4) Uani 1 1 d . U . . .
H328 H -0.0967 0.3990 -0.1057 0.063 Uiso 1 1 calc R U . . .
C329 C -0.0105(15) 0.3057(13) -0.0883(10) 0.051(4) Uani 1 1 d . U . . .
H329 H 0.0137 0.3203 -0.1274 0.061 Uiso 1 1 calc R U . . .
C330 C 0.0182(15) 0.2390(13) -0.0481(9) 0.048(4) Uani 1 1 d . U . . .
H330 H 0.0607 0.2069 -0.0595 0.057 Uiso 1 1 calc R U . . .
C331 C -0.0144(13) 0.2154(12) 0.0118(9) 0.039(3) Uani 1 1 d . U . . .
C332 C 0.0145(13) 0.1419(12) 0.0584(9) 0.037(3) Uani 1 1 d . U . . .
C333 C 0.0874(13) 0.0604(13) 0.0006(9) 0.042(4) Uani 1 1 d . U . . .
H333 H 0.0673 0.0949 -0.0358 0.050 Uiso 1 1 calc R U . . .
C334 C 0.1377(14) -0.0050(12) -0.0026(9) 0.040(3) Uani 1 1 d . U . . .
C335 C 0.1792(13) -0.0721(13) 0.0474(9) 0.041(3) Uani 1 1 d . U . . .
C336 C 0.2257(12) -0.1206(12) 0.0140(9) 0.036(3) Uani 1 1 d . U . . .
C337 C 0.2729(14) -0.1905(13) 0.0324(10) 0.047(4) Uani 1 1 d . U . . .
H337 H 0.2781 -0.2179 0.0735 0.056 Uiso 1 1 calc R U . . .
C338 C 0.3130(14) -0.2209(13) -0.0095(10) 0.048(4) Uani 1 1 d . U . . .
H338 H 0.3473 -0.2681 0.0031 0.058 Uiso 1 1 calc R U . . .
C339 C 0.3029(15) -0.1821(13) -0.0693(10) 0.049(4) Uani 1 1 d . U . . .
H339 H 0.3316 -0.2023 -0.0977 0.058 Uiso 1 1 calc R U . . .
C340 C 0.2505(14) -0.1135(13) -0.0887(10) 0.046(4) Uani 1 1 d . U . . .
H340 H 0.2414 -0.0880 -0.1295 0.055 Uiso 1 1 calc R U . . .
C341 C 0.2136(13) -0.0849(12) -0.0469(9) 0.039(4) Uani 1 1 d . U . . .
C342 C 0.1306(14) 0.0334(12) -0.1116(9) 0.045(5) Uani 1 1 d . U . . .
H34A H 0.1557 0.0130 -0.1425 0.067 Uiso 1 1 calc R U . . .
H34B H 0.1471 0.0875 -0.1191 0.067 Uiso 1 1 calc R U . . .
H34C H 0.0704 0.0334 -0.1120 0.067 Uiso 1 1 calc R U . . .
C343 C 0.1203(16) -0.1179(15) 0.0937(11) 0.062(6) Uani 1 1 d . U . . .
H34D H 0.0921 -0.0831 0.1140 0.094 Uiso 1 1 calc R U . . .
H34E H 0.1504 -0.1617 0.1224 0.094 Uiso 1 1 calc R U . . .
H34F H 0.0796 -0.1391 0.0753 0.094 Uiso 1 1 calc R U . . .
C344 C 0.2387(16) -0.0407(17) 0.0793(12) 0.065(6) Uani 1 1 d . U . . .
H34G H 0.2079 -0.0085 0.1006 0.097 Uiso 1 1 calc R U . . .
H34H H 0.2780 -0.0080 0.0504 0.097 Uiso 1 1 calc R U . . .
H34I H 0.2686 -0.0852 0.1075 0.097 Uiso 1 1 calc R U . . .
N41 N 0.1823(15) 0.3125(14) 0.1194(11) 0.076(4) Uani 1 1 d . U . . .
C401 C 0.2545(18) 0.2995(17) 0.1570(13) 0.072(6) Uani 1 1 d . U . . .
H40A H 0.2629 0.3496 0.1645 0.087 Uiso 1 1 calc R U . . .
H40B H 0.3040 0.2880 0.1342 0.087 Uiso 1 1 calc R U . . .
C402 C 0.250(2) 0.233(2) 0.2166(15) 0.092(8) Uani 1 1 d . U . . .
H40C H 0.2072 0.2483 0.2429 0.111 Uiso 1 1 calc R U . . .
H40D H 0.2341 0.1841 0.2107 0.111 Uiso 1 1 calc R U . . .
C403 C 0.333(2) 0.219(2) 0.2455(16) 0.104(10) Uani 1 1 d . U . . .
H40E H 0.3447 0.2654 0.2564 0.125 Uiso 1 1 calc R U . . .
H40F H 0.3766 0.2112 0.2169 0.125 Uiso 1 1 calc R U . . .
C404 C 0.333(2) 0.145(2) 0.3010(15) 0.099(10) Uani 1 1 d . U . . .
H40G H 0.3856 0.1393 0.3201 0.149 Uiso 1 1 calc R U . . .
H40H H 0.3255 0.0981 0.2899 0.149 Uiso 1 1 calc R U . . .
H40I H 0.2876 0.1513 0.3286 0.149 Uiso 1 1 calc R U . . .
C405 C 0.1026(19) 0.333(2) 0.1520(15) 0.088(6) Uani 1 1 d . U . . .
H40J H 0.0895 0.2869 0.1872 0.105 Uiso 1 1 calc R U . . .
H40K H 0.0559 0.3441 0.1253 0.105 Uiso 1 1 calc R U . . .
C406 C 0.114(2) 0.407(2) 0.1717(17) 0.107(9) Uani 1 1 d . U . . .
H40L H 0.1647 0.3990 0.1937 0.128 Uiso 1 1 calc R U . . .
H40M H 0.1177 0.4548 0.1366 0.128 Uiso 1 1 calc R U . . .
C407 C 0.037(2) 0.416(2) 0.2119(16) 0.102(9) Uani 1 1 d . U . . .
H40N H -0.0125 0.4211 0.1891 0.123 Uiso 1 1 calc R U . . .
H40O H 0.0343 0.3663 0.2459 0.123 Uiso 1 1 calc R U . . .
C408 C 0.033(3) 0.484(2) 0.2364(19) 0.135(14) Uani 1 1 d . U . . .
H40P H -0.0189 0.4842 0.2592 0.203 Uiso 1 1 calc R U . . .
H40Q H 0.0367 0.5340 0.2037 0.203 Uiso 1 1 calc R U . . .
H40R H 0.0794 0.4777 0.2623 0.203 Uiso 1 1 calc R U . . .
C409 C 0.2040(19) 0.3764(19) 0.0614(14) 0.083(6) Uani 1 1 d . U . . .
H40S H 0.2480 0.3540 0.0400 0.100 Uiso 1 1 calc R U . . .
H40T H 0.2275 0.4202 0.0708 0.100 Uiso 1 1 calc R U . . .
C410 C 0.1333(19) 0.4119(19) 0.0190(14) 0.083(7) Uani 1 1 d . U . . .
H41A H 0.1051 0.3693 0.0111 0.100 Uiso 1 1 calc R U . . .
H41B H 0.0923 0.4427 0.0362 0.100 Uiso 1 1 calc R U . . .
C411 C 0.173(2) 0.465(2) -0.0375(14) 0.094(9) Uani 1 1 d . U . . .
H41C H 0.2105 0.4328 -0.0560 0.113 Uiso 1 1 calc R U . . .
H41D H 0.2062 0.5036 -0.0284 0.113 Uiso 1 1 calc R U . . .
C412 C 0.104(2) 0.511(2) -0.0819(15) 0.099(10) Uani 1 1 d . U . . .
H41E H 0.1300 0.5465 -0.1180 0.148 Uiso 1 1 calc R U . . .
H41F H 0.0665 0.5418 -0.0632 0.148 Uiso 1 1 calc R U . . .
H41G H 0.0729 0.4725 -0.0922 0.148 Uiso 1 1 calc R U . . .
C413 C 0.160(2) 0.2377(18) 0.1086(15) 0.086(6) Uani 1 1 d . U . . .
H41H H 0.1161 0.2512 0.0796 0.103 Uiso 1 1 calc R U . . .
H41I H 0.1377 0.2005 0.1461 0.103 Uiso 1 1 calc R U . . .
C414 C 0.237(3) 0.195(2) 0.0846(19) 0.125(10) Uani 1 1 d . U . . .
H41J H 0.2323 0.1369 0.0977 0.150 Uiso 1 1 calc R U . . .
H41K H 0.2896 0.2076 0.0967 0.150 Uiso 1 1 calc R U . . .
C415 C 0.225(3) 0.238(3) 0.009(2) 0.142(12) Uani 1 1 d . U . . .
H41L H 0.1665 0.2417 -0.0022 0.171 Uiso 1 1 calc R U . . .
H41M H 0.2495 0.2898 -0.0078 0.171 Uiso 1 1 calc R U . . .
C416 C 0.278(4) 0.169(3) -0.006(3) 0.20(2) Uani 1 1 d . U . . .
H41N H 0.2812 0.1797 -0.0485 0.296 Uiso 1 1 calc R U . . .
H41O H 0.2516 0.1186 0.0137 0.296 Uiso 1 1 calc R U . . .
H41P H 0.3333 0.1656 0.0089 0.296 Uiso 1 1 calc R U . . .
N51 N -0.1748(16) -0.2984(16) 0.3966(11) 0.084(4) Uani 1 1 d . U . . .
C501 C -0.1858(16) -0.2104(19) 0.3845(16) 0.097(6) Uani 1 1 d D U . . .
H50A H -0.1603 -0.1834 0.3449 0.117 Uiso 1 1 calc R U . . .
H50B H -0.1555 -0.1966 0.4139 0.117 Uiso 1 1 calc R U . . .
C502 C -0.2743(18) -0.1784(19) 0.386(2) 0.146(13) Uani 1 1 d D U . . .
H50C H -0.2924 -0.1684 0.3454 0.175 Uiso 1 1 calc R U . . .
H50D H -0.3044 -0.2247 0.4113 0.175 Uiso 1 1 calc R U . . .
C503 C -0.314(2) -0.110(2) 0.404(2) 0.190(16) Uani 1 1 d D U . . .
H50E H -0.2791 -0.0635 0.3874 0.228 Uiso 1 1 calc R U . . .
H50F H -0.3167 -0.1243 0.4472 0.228 Uiso 1 1 calc R U . . .
C504 C -0.400(2) -0.087(4) 0.381(3) 0.25(3) Uani 1 1 d D U . . .
H50G H -0.4228 -0.0414 0.3922 0.370 Uiso 1 1 calc R U . . .
H50H H -0.4351 -0.1316 0.3979 0.370 Uiso 1 1 calc R U . . .
H50I H -0.3974 -0.0724 0.3375 0.370 Uiso 1 1 calc R U . . .
C505 C -0.2188(19) -0.3211(19) 0.3508(9) 0.081(6) Uani 1 1 d D U . . .
H50J H -0.2152 -0.3796 0.3617 0.097 Uiso 1 1 calc R U . . .
H50K H -0.2779 -0.3042 0.3528 0.097 Uiso 1 1 calc R U . . .
C506 C -0.1864(18) -0.2868(18) 0.2874(8) 0.087(8) Uani 1 1 d D U . . .
H50L H -0.1960 -0.2285 0.2742 0.104 Uiso 1 1 calc R U . . .
H50M H -0.1262 -0.2990 0.2853 0.104 Uiso 1 1 calc R U . . .
C507 C -0.228(2) -0.320(2) 0.2463(9) 0.104(9) Uani 1 1 d D U . . .
H50N H -0.2868 -0.3010 0.2443 0.125 Uiso 1 1 calc R U . . .
H50O H -0.2254 -0.3782 0.2630 0.125 Uiso 1 1 calc R U . . .
C508 C -0.189(3) -0.296(3) 0.1843(12) 0.139(15) Uani 1 1 d D U . . .
H50P H -0.2199 -0.3167 0.1594 0.208 Uiso 1 1 calc R U . . .
H50Q H -0.1317 -0.3170 0.1855 0.208 Uiso 1 1 calc R U . . .
H50R H -0.1902 -0.2377 0.1677 0.208 Uiso 1 1 calc R U . . .
C509 C -0.0872(19) -0.3196(14) 0.3936(14) 0.086(6) Uani 1 1 d D U . . .
H50S H -0.0608 -0.3043 0.4241 0.104 Uiso 1 1 calc R U . . .
H50T H -0.0643 -0.2870 0.3546 0.104 Uiso 1 1 calc R U . . .
C510 C -0.0611(18) -0.4053(16) 0.402(2) 0.139(11) Uani 1 1 d D U . . .
H51A H -0.0714 -0.4154 0.3646 0.167 Uiso 1 1 calc R U . . .
H51B H -0.0980 -0.4387 0.4331 0.167 Uiso 1 1 calc R U . . .
C511 C 0.0269(16) -0.434(3) 0.4176(15) 0.141(12) Uani 1 1 d D U . . .
H51C H 0.0486 -0.4002 0.4383 0.169 Uiso 1 1 calc R U . . .
H51D H 0.0268 -0.4887 0.4456 0.169 Uiso 1 1 calc R U . . .
C512 C 0.084(3) -0.433(3) 0.3651(17) 0.178(18) Uani 1 1 d D U . . .
H51E H 0.1403 -0.4502 0.3786 0.267 Uiso 1 1 calc R U . . .
H51F H 0.0848 -0.3786 0.3370 0.267 Uiso 1 1 calc R U . . .
H51G H 0.0653 -0.4682 0.3456 0.267 Uiso 1 1 calc R U . . .
C513 C -0.2141(19) -0.3436(18) 0.4547(10) 0.080(6) Uani 1 1 d D U . . .
H51H H -0.2043 -0.4008 0.4604 0.096 Uiso 1 1 calc R U . . .
H51I H -0.2744 -0.3316 0.4527 0.096 Uiso 1 1 calc R U . . .
C514 C -0.1859(16) -0.3285(17) 0.5089(8) 0.075(7) Uani 1 1 d D U . . .
H51J H -0.1263 -0.3436 0.5131 0.090 Uiso 1 1 calc R U . . .
H51K H -0.1934 -0.2711 0.5033 0.090 Uiso 1 1 calc R U . . .
C515 C -0.2326(18) -0.3741(19) 0.5651(8) 0.094(8) Uani 1 1 d D U . . .
H51L H -0.2924 -0.3630 0.5587 0.113 Uiso 1 1 calc R U . . .
H51M H -0.2207 -0.4314 0.5720 0.113 Uiso 1 1 calc R U . . .
C516 C -0.214(2) -0.357(2) 0.6206(12) 0.135(14) Uani 1 1 d D U . . .
H51N H -0.2487 -0.3879 0.6539 0.202 Uiso 1 1 calc R U . . .
H51O H -0.2256 -0.3002 0.6147 0.202 Uiso 1 1 calc R U . . .
H51P H -0.1557 -0.3707 0.6292 0.202 Uiso 1 1 calc R U . . .
Cl61 Cl 0.3543(18) 0.0582(13) 0.9254(10) 0.186(10) Uani 0.5 1 d D U P A 1
Cl62 Cl 0.3386(19) 0.1301(17) 0.7866(12) 0.208(12) Uani 0.5 1 d D U P A 1
C61S C 0.410(2) 0.0114(18) 0.8781(10) 0.174(11) Uani 0.5 1 d DG U P A 1
C62S C 0.403(2) 0.043(2) 0.8172(9) 0.185(14) Uani 0.5 1 d DG U P A 1
C63S C 0.452(3) 0.012(3) 0.7798(12) 0.181(11) Uani 0.5 1 d DG U P A 1
H63S H 0.4476 0.0332 0.7381 0.217 Uiso 0.5 1 calc R U P A 1
C64S C 0.509(4) -0.051(4) 0.8034(17) 0.185(12) Uani 0.5 1 d DG U P A 1
H64S H 0.5430 -0.0725 0.7779 0.222 Uiso 0.5 1 calc R U P A 1
C65S C 0.516(4) -0.083(4) 0.8644(18) 0.177(12) Uani 0.5 1 d DG U P A 1
H65S H 0.5549 -0.1255 0.8805 0.213 Uiso 0.5 1 calc R U P A 1
C66S C 0.467(3) -0.051(2) 0.9017(13) 0.183(12) Uani 0.5 1 d DG U P A 1
H66S H 0.4715 -0.0729 0.9434 0.220 Uiso 0.5 1 calc R U P A 1
Cl71 Cl 0.417(2) 0.007(2) 0.9671(11) 0.217(12) Uani 0.5 1 d D U P B 2
Cl72 Cl 0.3368(18) 0.0962(16) 0.8440(15) 0.195(11) Uani 0.5 1 d D U P B 2
C71S C 0.450(2) -0.020(2) 0.9036(12) 0.176(11) Uani 0.5 1 d DG U P B 2
C72S C 0.413(3) 0.018(2) 0.8500(11) 0.172(11) Uani 0.5 1 d DG U P B 2
C73S C 0.442(4) -0.001(3) 0.7997(13) 0.177(11) Uani 0.5 1 d DG U P B 2
H73S H 0.4163 0.0250 0.7630 0.212 Uiso 0.5 1 calc R U P B 2
C74S C 0.507(4) -0.056(4) 0.8030(18) 0.180(12) Uani 0.5 1 d DG U P B 2
H74S H 0.5263 -0.0687 0.7686 0.216 Uiso 0.5 1 calc R U P B 2
C75S C 0.544(4) -0.094(4) 0.857(2) 0.177(12) Uani 0.5 1 d DG U P B 2
H75S H 0.5884 -0.1317 0.8588 0.213 Uiso 0.5 1 calc R U P B 2
C76S C 0.515(3) -0.075(3) 0.9069(17) 0.179(14) Uani 0.5 1 d DG U P B 2
H76S H 0.5405 -0.1011 0.9435 0.215 Uiso 0.5 1 calc R U P B 2


_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
Tb1 O11 2.196(13) 2_666 ?
Tb1 O11 2.196(13) . ?
Tb1 I11 3.0740(14) 2_666 ?
Tb1 I11 3.0740(14) . ?
Tb1 I12 3.0984(14) 2_666 ?
Tb1 I12 3.0984(14) . ?
O11 C101 1.32(2) . ?
C11 C111 1.38(3) . ?
C11 C110 1.41(3) . ?
N12 C112 1.34(3) . ?
N12 C119 1.42(3) . ?
N12 C120 1.46(3) . ?
C101 C110 1.40(3) . ?
C101 C102 1.43(3) . ?
C102 C103 1.33(3) . ?
C103 C104 1.44(3) . ?
C104 C109 1.39(3) . ?
C104 C105 1.41(3) . ?
C105 C106 1.38(3) . ?
C106 C107 1.38(3) . ?
C107 C108 1.38(3) . ?
C108 C109 1.43(3) . ?
C109 C110 1.44(3) . ?
C111 C112 1.37(3) . ?
C112 C113 1.57(3) . ?
C113 C114 1.50(3) . ?
C113 C121 1.52(3) . ?
C113 C122 1.54(3) . ?
C114 C119 1.34(3) . ?
C114 C115 1.40(3) . ?
C115 C116 1.36(3) . ?
C116 C117 1.40(4) . ?
C117 C118 1.35(3) . ?
C118 C119 1.41(3) . ?
Tb2 O21 2.193(13) 2_665 ?
Tb2 O21 2.193(13) . ?
Tb2 I21 3.0841(14) . ?
Tb2 I21 3.0842(14) 2_665 ?
Tb2 I22 3.0886(14) 2_665 ?
Tb2 I22 3.0887(14) . ?
O21 C201 1.30(2) . ?
C21 C211 1.34(3) . ?
C21 C210 1.43(3) . ?
N22 C212 1.36(3) . ?
N22 C219 1.42(3) . ?
N22 C220 1.44(3) . ?
C201 C202 1.42(3) . ?
C201 C210 1.44(3) . ?
C202 C203 1.36(3) . ?
C203 C204 1.45(3) . ?
C204 C205 1.41(3) . ?
C204 C209 1.43(3) . ?
C205 C206 1.37(3) . ?
C206 C207 1.35(3) . ?
C207 C208 1.37(3) . ?
C208 C209 1.40(3) . ?
C209 C210 1.46(3) . ?
C211 C212 1.40(3) . ?
C212 C213 1.52(3) . ?
C213 C214 1.46(3) . ?
C213 C222 1.51(3) . ?
C213 C221 1.57(3) . ?
C214 C215 1.39(3) . ?
C214 C219 1.39(3) . ?
C215 C216 1.42(3) . ?
C216 C217 1.38(3) . ?
C217 C218 1.38(3) . ?
C218 C219 1.37(3) . ?
Tb3 O31 2.238(13) . ?
Tb3 O32 2.247(14) . ?
Tb3 I34 3.0512(19) . ?
Tb3 I31 3.0641(18) . ?
Tb3 I32 3.0822(19) . ?
Tb3 I33 3.0860(18) . ?
O31 C301 1.30(2) . ?
O32 C323 1.29(2) . ?
C31 C311 1.31(3) . ?
C31 C310 1.44(3) . ?
N32 C312 1.31(3) . ?
N32 C319 1.42(3) . ?
N32 C320 1.45(3) . ?
C33 C333 1.33(3) . ?
C33 C332 1.39(3) . ?
N34 C334 1.33(3) . ?
N34 C341 1.42(3) . ?
N34 C342 1.47(3) . ?
C301 C310 1.39(3) . ?
C301 C302 1.43(3) . ?
C302 C303 1.36(3) . ?
C303 C304 1.37(3) . ?
C304 C309 1.43(3) . ?
C304 C305 1.43(3) . ?
C305 C306 1.32(3) . ?
C306 C307 1.41(3) . ?
C307 C308 1.34(3) . ?
C308 C309 1.41(3) . ?
C309 C310 1.47(3) . ?
C311 C312 1.42(3) . ?
C312 C313 1.49(3) . ?
C313 C314 1.51(3) . ?
C313 C322 1.54(3) . ?
C313 C321 1.64(3) . ?
C314 C319 1.31(3) . ?
C314 C315 1.42(3) . ?
C315 C316 1.41(3) . ?
C316 C317 1.37(3) . ?
C317 C318 1.39(3) . ?
C318 C319 1.37(3) . ?
C323 C324 1.41(3) . ?
C323 C332 1.44(3) . ?
C324 C325 1.36(3) . ?
C325 C326 1.42(3) . ?
C326 C331 1.41(3) . ?
C326 C327 1.43(3) . ?
C327 C328 1.36(3) . ?
C328 C329 1.40(3) . ?
C329 C330 1.34(3) . ?
C330 C331 1.43(3) . ?
C331 C332 1.49(3) . ?
C333 C334 1.40(3) . ?
C334 C335 1.54(3) . ?
C335 C343 1.48(3) . ?
C335 C336 1.50(3) . ?
C335 C344 1.51(3) . ?
C336 C337 1.37(3) . ?
C336 C341 1.41(3) . ?
C337 C338 1.40(3) . ?
C338 C339 1.39(3) . ?
C339 C340 1.41(3) . ?
C340 C341 1.35(3) . ?
N41 C401 1.48(3) . ?
N41 C413 1.52(4) . ?
N41 C409 1.52(4) . ?
N41 C405 1.55(4) . ?
C401 C402 1.53(4) . ?
C402 C403 1.52(4) . ?
C403 C404 1.53(4) . ?
C405 C406 1.56(5) . ?
C406 C407 1.55(5) . ?
C407 C408 1.51(5) . ?
C409 C410 1.54(4) . ?
C410 C411 1.51(4) . ?
C411 C412 1.59(4) . ?
C413 C414 1.59(5) . ?
C414 C415 1.74(6) . ?
C415 C416 1.57(6) . ?
N51 C509 1.45(4) . ?
N51 C513 1.49(3) . ?
N51 C501 1.50(4) . ?
N51 C505 1.52(3) . ?
C501 C502 1.513(11) . ?
C502 C503 1.513(11) . ?
C503 C504 1.513(11) . ?
C505 C506 1.513(11) . ?
C506 C507 1.513(11) . ?
C507 C508 1.513(11) . ?
C509 C510 1.513(11) . ?
C510 C511 1.513(11) . ?
C511 C512 1.513(11) . ?
C513 C514 1.513(11) . ?
C514 C515 1.513(11) . ?
C515 C516 1.513(11) . ?
Cl61 C61S 1.78(2) . ?
Cl62 C62S 1.78(2) . ?
C61S C62S 1.3900 . ?
C61S C66S 1.3900 . ?
C62S C63S 1.3900 . ?
C63S C64S 1.3900 . ?
C64S C65S 1.3900 . ?
C65S C66S 1.3900 . ?
Cl71 C71S 1.78(2) . ?
Cl72 C72S 1.78(2) . ?
C71S C72S 1.3900 . ?
C71S C76S 1.3900 . ?
C72S C73S 1.3900 . ?
C73S C74S 1.3900 . ?
C74S C75S 1.3900 . ?
C75S C76S 1.3900 . ?

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
O11 Tb1 O11 180.0 2_666 . ?
O11 Tb1 I11 89.8(4) 2_666 2_666 ?
O11 Tb1 I11 90.2(4) . 2_666 ?
O11 Tb1 I11 90.2(4) 2_666 . ?
O11 Tb1 I11 89.8(4) . . ?
I11 Tb1 I11 180.0 2_666 . ?
O11 Tb1 I12 95.3(4) 2_666 2_666 ?
O11 Tb1 I12 84.7(4) . 2_666 ?
I11 Tb1 I12 88.80(4) 2_666 2_666 ?
I11 Tb1 I12 91.19(4) . 2_666 ?
O11 Tb1 I12 84.6(4) 2_666 . ?
O11 Tb1 I12 95.4(4) . . ?
I11 Tb1 I12 91.20(4) 2_666 . ?
I11 Tb1 I12 88.81(4) . . ?
I12 Tb1 I12 180.0 2_666 . ?
C101 O11 Tb1 155.0(13) . . ?
C111 C11 C110 128.6(19) . . ?
C112 N12 C119 113.0(18) . . ?
C112 N12 C120 122.4(19) . . ?
C119 N12 C120 124.6(18) . . ?
O11 C101 C110 122.0(18) . . ?
O11 C101 C102 119.0(18) . . ?
C110 C101 C102 118.9(18) . . ?
C103 C102 C101 122(2) . . ?
C102 C103 C104 121(2) . . ?
C109 C104 C105 121(2) . . ?
C109 C104 C103 119(2) . . ?
C105 C104 C103 120(2) . . ?
C106 C105 C104 120(2) . . ?
C107 C106 C105 119(2) . . ?
C108 C107 C106 122(2) . . ?
C107 C108 C109 121(2) . . ?
C104 C109 C108 117(2) . . ?
C104 C109 C110 120.6(19) . . ?
C108 C109 C110 122(2) . . ?
C101 C110 C11 113.7(17) . . ?
C101 C110 C109 118.6(18) . . ?
C11 C110 C109 127.7(18) . . ?
C112 C111 C11 124(2) . . ?
N12 C112 C111 124(2) . . ?
N12 C112 C113 106.6(18) . . ?
C111 C112 C113 129.7(19) . . ?
C114 C113 C121 111(2) . . ?
C114 C113 C122 108.6(18) . . ?
C121 C113 C122 114.0(19) . . ?
C114 C113 C112 100.7(17) . . ?
C121 C113 C112 110.6(18) . . ?
C122 C113 C112 111.2(19) . . ?
C119 C114 C115 119(2) . . ?
C119 C114 C113 111(2) . . ?
C115 C114 C113 129(2) . . ?
C116 C115 C114 119(2) . . ?
C115 C116 C117 119(2) . . ?
C118 C117 C116 123(2) . . ?
C117 C118 C119 115(2) . . ?
C114 C119 C118 124(2) . . ?
C114 C119 N12 108.1(19) . . ?
C118 C119 N12 128(2) . . ?
O21 Tb2 O21 180.0 2_665 . ?
O21 Tb2 I21 87.3(4) 2_665 . ?
O21 Tb2 I21 92.7(4) . . ?
O21 Tb2 I21 92.7(4) 2_665 2_665 ?
O21 Tb2 I21 87.3(4) . 2_665 ?
I21 Tb2 I21 180.0 . 2_665 ?
O21 Tb2 I22 91.6(4) 2_665 2_665 ?
O21 Tb2 I22 88.4(4) . 2_665 ?
I21 Tb2 I22 89.86(4) . 2_665 ?
I21 Tb2 I22 90.14(4) 2_665 2_665 ?
O21 Tb2 I22 88.4(4) 2_665 . ?
O21 Tb2 I22 91.6(4) . . ?
I21 Tb2 I22 90.14(4) . . ?
I21 Tb2 I22 89.86(4) 2_665 . ?
I22 Tb2 I22 180.0 2_665 . ?
C201 O21 Tb2 153.4(13) . . ?
C211 C21 C210 129(2) . . ?
C212 N22 C219 110.7(17) . . ?
C212 N22 C220 124.4(17) . . ?
C219 N22 C220 125.0(17) . . ?
O21 C201 C202 122.2(18) . . ?
O21 C201 C210 119.4(18) . . ?
C202 C201 C210 117.9(18) . . ?
C203 C202 C201 125(2) . . ?
C202 C203 C204 119(2) . . ?
C205 C204 C209 121(2) . . ?
C205 C204 C203 119(2) . . ?
C209 C204 C203 119.7(19) . . ?
C206 C205 C204 119(2) . . ?
C207 C206 C205 120(2) . . ?
C206 C207 C208 124(2) . . ?
C207 C208 C209 119(2) . . ?
C208 C209 C204 117(2) . . ?
C208 C209 C210 124(2) . . ?
C204 C209 C210 119.1(19) . . ?
C21 C210 C201 115.9(18) . . ?
C21 C210 C209 125.0(18) . . ?
C201 C210 C209 119.0(18) . . ?
C21 C211 C212 127(2) . . ?
N22 C212 C211 122.8(19) . . ?
N22 C212 C213 108.3(17) . . ?
C211 C212 C213 128.8(19) . . ?
C214 C213 C222 113(2) . . ?
C214 C213 C212 102.9(18) . . ?
C222 C213 C212 112.8(19) . . ?
C214 C213 C221 107.9(19) . . ?
C222 C213 C221 109.9(18) . . ?
C212 C213 C221 110.1(19) . . ?
C215 C214 C219 118(2) . . ?
C215 C214 C213 132(2) . . ?
C219 C214 C213 109.9(19) . . ?
C214 C215 C216 119(2) . . ?
C217 C216 C215 121(2) . . ?
C218 C217 C216 121(2) . . ?
C219 C218 C217 118(2) . . ?
C218 C219 C214 124(2) . . ?
C218 C219 N22 128(2) . . ?
C214 C219 N22 108.2(18) . . ?
O31 Tb3 O32 176.1(5) . . ?
O31 Tb3 I34 94.7(4) . . ?
O32 Tb3 I34 89.1(4) . . ?
O31 Tb3 I31 88.3(4) . . ?
O32 Tb3 I31 92.4(4) . . ?
I34 Tb3 I31 91.11(5) . . ?
O31 Tb3 I32 88.6(4) . . ?
O32 Tb3 I32 87.6(4) . . ?
I34 Tb3 I32 176.71(5) . . ?
I31 Tb3 I32 89.08(5) . . ?
O31 Tb3 I33 89.3(4) . . ?
O32 Tb3 I33 90.0(4) . . ?
I34 Tb3 I33 89.34(5) . . ?
I31 Tb3 I33 177.57(5) . . ?
I32 Tb3 I33 90.61(5) . . ?
C301 O31 Tb3 147.1(13) . . ?
C323 O32 Tb3 149.4(13) . . ?
C311 C31 C310 132(2) . . ?
C312 N32 C319 111.9(18) . . ?
C312 N32 C320 127.7(18) . . ?
C319 N32 C320 120.4(17) . . ?
C333 C33 C332 134(2) . . ?
C334 N34 C341 112.8(17) . . ?
C334 N34 C342 124.9(17) . . ?
C341 N34 C342 122.2(16) . . ?
O31 C301 C310 122.2(18) . . ?
O31 C301 C302 119.1(19) . . ?
C310 C301 C302 118.7(19) . . ?
C303 C302 C301 122(2) . . ?
C302 C303 C304 121(2) . . ?
C303 C304 C309 121(2) . . ?
C303 C304 C305 121(2) . . ?
C309 C304 C305 118.2(19) . . ?
C306 C305 C304 123(2) . . ?
C305 C306 C307 119(2) . . ?
C308 C307 C306 121(2) . . ?
C307 C308 C309 122(2) . . ?
C308 C309 C304 116.7(19) . . ?
C308 C309 C310 125.1(19) . . ?
C304 C309 C310 118.1(18) . . ?
C301 C310 C31 123.4(18) . . ?
C301 C310 C309 119.3(18) . . ?
C31 C310 C309 117.3(18) . . ?
C31 C311 C312 123(2) . . ?
N32 C312 C311 123(2) . . ?
N32 C312 C313 108.0(18) . . ?
C311 C312 C313 129(2) . . ?
C312 C313 C314 102.0(18) . . ?
C312 C313 C322 119(2) . . ?
C314 C313 C322 109.3(19) . . ?
C312 C313 C321 108.9(19) . . ?
C314 C313 C321 108(2) . . ?
C322 C313 C321 108.9(19) . . ?
C319 C314 C315 121(2) . . ?
C319 C314 C313 109.0(19) . . ?
C315 C314 C313 130(2) . . ?
C316 C315 C314 117(2) . . ?
C317 C316 C315 119(2) . . ?
C316 C317 C318 122(2) . . ?
C319 C318 C317 117(2) . . ?
C314 C319 C318 124(2) . . ?
C314 C319 N32 108.9(18) . . ?
C318 C319 N32 127.4(19) . . ?
O32 C323 C324 120.1(18) . . ?
O32 C323 C332 119.3(18) . . ?
C324 C323 C332 120.5(18) . . ?
C325 C324 C323 122(2) . . ?
C324 C325 C326 121(2) . . ?
C331 C326 C325 120(2) . . ?
C331 C326 C327 120(2) . . ?
C325 C326 C327 120(2) . . ?
C328 C327 C326 121(2) . . ?
C327 C328 C329 118(2) . . ?
C330 C329 C328 123(2) . . ?
C329 C330 C331 121(2) . . ?
C326 C331 C330 116.6(19) . . ?
C326 C331 C332 119.7(18) . . ?
C330 C331 C332 123.5(19) . . ?
C33 C332 C323 117.8(18) . . ?
C33 C332 C331 125.4(18) . . ?
C323 C332 C331 116.7(18) . . ?
C33 C333 C334 128(2) . . ?
N34 C334 C333 122.3(19) . . ?
N34 C334 C335 108.3(17) . . ?
C333 C334 C335 129.4(19) . . ?
C343 C335 C336 113(2) . . ?
C343 C335 C344 106(2) . . ?
C336 C335 C344 110.0(18) . . ?
C343 C335 C334 113.8(19) . . ?
C336 C335 C334 102.1(16) . . ?
C344 C335 C334 112(2) . . ?
C337 C336 C341 118.7(19) . . ?
C337 C336 C335 132.0(19) . . ?
C341 C336 C335 109.3(17) . . ?
C336 C337 C338 120(2) . . ?
C339 C338 C337 120(2) . . ?
C338 C339 C340 121(2) . . ?
C341 C340 C339 118(2) . . ?
C340 C341 C336 123.0(19) . . ?
C340 C341 N34 129.6(19) . . ?
C336 C341 N34 107.4(17) . . ?
C401 N41 C413 113(2) . . ?
C401 N41 C409 107(2) . . ?
C413 N41 C409 111(2) . . ?
C401 N41 C405 111(2) . . ?
C413 N41 C405 102(2) . . ?
C409 N41 C405 114(2) . . ?
N41 C401 C402 117(2) . . ?
C403 C402 C401 111(3) . . ?
C402 C403 C404 111(3) . . ?
N41 C405 C406 111(3) . . ?
C407 C406 C405 108(3) . . ?
C408 C407 C406 118(3) . . ?
N41 C409 C410 117(2) . . ?
C411 C410 C409 106(3) . . ?
C410 C411 C412 110(3) . . ?
N41 C413 C414 113(3) . . ?
C413 C414 C415 100(3) . . ?
C416 C415 C414 93(4) . . ?
C509 N51 C513 112(3) . . ?
C509 N51 C501 109(2) . . ?
C513 N51 C501 112(3) . . ?
C509 N51 C505 110(2) . . ?
C513 N51 C505 105.1(19) . . ?
C501 N51 C505 110(2) . . ?
N51 C501 C502 115(2) . . ?
C503 C502 C501 133(3) . . ?
C502 C503 C504 112(4) . . ?
C506 C505 N51 116(2) . . ?
C507 C506 C505 112(2) . . ?
C506 C507 C508 113(2) . . ?
N51 C509 C510 118(2) . . ?
C509 C510 C511 119(3) . . ?
C512 C511 C510 114(3) . . ?
N51 C513 C514 117(2) . . ?
C515 C514 C513 113(2) . . ?
C516 C515 C514 116(2) . . ?
C62S C61S C66S 120.0 . . ?
C62S C61S Cl61 119.83(15) . . ?
C66S C61S Cl61 119.84(15) . . ?
C63S C62S C61S 120.0 . . ?
C63S C62S Cl62 119.82(17) . . ?
C61S C62S Cl62 119.82(17) . . ?
C62S C63S C64S 120.0 . . ?
C63S C64S C65S 120.0 . . ?
C64S C65S C66S 120.0 . . ?
C65S C66S C61S 120.0 . . ?
C72S C71S C76S 120.0 . . ?
C72S C71S Cl71 120.0(2) . . ?
C76S C71S Cl71 119.9(2) . . ?
C73S C72S C71S 120.0 . . ?
C73S C72S Cl72 119.8(2) . . ?
C71S C72S Cl72 119.9(2) . . ?
C74S C73S C72S 120.0 . . ?
C73S C74S C75S 120.0 . . ?
C76S C75S C74S 120.0 . . ?
C75S C76S C71S 120.0 . . ?

_refine_diff_density_max         8.498
_refine_diff_density_min         -2.444
_refine_diff_density_rms         0.293

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_Photo2-DyI4-TBA
_database_code_depnum_ccdc_archive 'CCDC 2369831'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C46 H42 N2 O2 Dy I4), 2(C16 H36 N), C6 H4 Cl2'
_chemical_formula_sum            'C130 H160 Cl2 Dy2 I8 N6 O4'
_chemical_formula_weight         3281.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.2424(6)
_cell_length_b                   17.9904(7)
_cell_length_c                   23.9303(7)
_cell_angle_alpha                70.625(3)
_cell_angle_beta                 86.404(3)
_cell_angle_gamma                85.667(3)
_cell_volume                     6572.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17566
_cell_measurement_theta_min      1.5620
_cell_measurement_theta_max      24.1560

_exptl_crystal_description       prizm
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             3208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.099
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_T_min  0.75339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            82714
_diffrn_reflns_av_unetI/netI     0.1580
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         27.146
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             27436
_reflns_number_gt                14761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0742P)²+65.8774P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27436
_refine_ls_number_parameters     1426
_refine_ls_number_restraints     1415
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.2035
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.5000 0.5000 0.5000 0.0295(2) Uani 1 2 d S U P . .
I11 I 0.53149(5) 0.67580(5) 0.46195(3) 0.0335(2) Uani 1 1 d . U . . .
I12 I 0.67039(5) 0.47282(5) 0.44133(4) 0.0358(2) Uani 1 1 d . U . . .
O11 O 0.4304(5) 0.5227(5) 0.4203(3) 0.0316(16) Uani 1 1 d . U . . .
C11 C 0.4075(8) 0.4659(7) 0.3307(5) 0.030(2) Uani 1 1 d . U . . .
H11 H 0.4286 0.4340 0.3677 0.036 Uiso 1 1 calc R U . . .
N12 N 0.4880(6) 0.3414(6) 0.2443(4) 0.031(2) Uani 1 1 d . U . . .
C101 C 0.3777(8) 0.5619(7) 0.3805(5) 0.029(2) Uani 1 1 d . U . . .
C102 C 0.3388(8) 0.6339(7) 0.3835(5) 0.035(2) Uani 1 1 d . U . . .
H102 H 0.3474 0.6500 0.4166 0.042 Uiso 1 1 calc R U . . .
C103 C 0.2898(9) 0.6799(8) 0.3402(6) 0.040(3) Uani 1 1 d . U . . .
H103 H 0.2683 0.7297 0.3420 0.048 Uiso 1 1 calc R U . . .
C104 C 0.2695(8) 0.6559(7) 0.2922(5) 0.036(2) Uani 1 1 d . U . . .
C105 C 0.2137(9) 0.7024(8) 0.2501(6) 0.044(3) Uani 1 1 d . U . . .
H105 H 0.1929 0.7523 0.2520 0.053 Uiso 1 1 calc R U . . .
C106 C 0.1891(9) 0.6767(9) 0.2063(6) 0.050(3) Uani 1 1 d . U . . .
H106 H 0.1511 0.7081 0.1780 0.060 Uiso 1 1 calc R U . . .
C107 C 0.2204(9) 0.6043(8) 0.2040(6) 0.043(3) Uani 1 1 d . U . . .
H107 H 0.2028 0.5865 0.1738 0.052 Uiso 1 1 calc R U . . .
C108 C 0.2759(8) 0.5568(8) 0.2434(5) 0.039(3) Uani 1 1 d . U . . .
H108 H 0.2964 0.5075 0.2400 0.046 Uiso 1 1 calc R U . . .
C109 C 0.3020(8) 0.5820(7) 0.2886(5) 0.031(2) Uani 1 1 d . U . . .
C110 C 0.3623(8) 0.5352(7) 0.3320(5) 0.028(2) Uani 1 1 d . U . . .
C111 C 0.4261(8) 0.4368(7) 0.2853(5) 0.032(3) Uani 1 1 d . U . . .
H111 H 0.4062 0.4664 0.2473 0.038 Uiso 1 1 calc R U . . .
C112 C 0.4726(8) 0.3664(7) 0.2909(5) 0.028(2) Uani 1 1 d . U . . .
C113 C 0.5141(8) 0.3077(7) 0.3448(5) 0.034(2) Uani 1 1 d . U . . .
C114 C 0.5537(9) 0.2481(8) 0.3191(5) 0.037(2) Uani 1 1 d . U . . .
C115 C 0.6057(9) 0.1808(8) 0.3448(6) 0.045(3) Uani 1 1 d . U . . .
H115 H 0.6189 0.1657 0.3853 0.054 Uiso 1 1 calc R U . . .
C116 C 0.6375(10) 0.1366(9) 0.3094(6) 0.053(3) Uani 1 1 d . U . . .
H116 H 0.6729 0.0910 0.3258 0.063 Uiso 1 1 calc R U . . .
C117 C 0.6173(10) 0.1596(8) 0.2501(6) 0.050(3) Uani 1 1 d . U . . .
H117 H 0.6393 0.1286 0.2268 0.060 Uiso 1 1 calc R U . . .
C118 C 0.5666(9) 0.2255(8) 0.2239(6) 0.044(3) Uani 1 1 d . U . . .
H118 H 0.5520 0.2396 0.1837 0.053 Uiso 1 1 calc R U . . .
C119 C 0.5381(8) 0.2699(7) 0.2593(5) 0.031(2) Uani 1 1 d . U . . .
C120 C 0.4567(9) 0.3813(7) 0.1860(5) 0.036(3) Uani 1 1 d . U . . .
H12A H 0.4762 0.3521 0.1593 0.055 Uiso 1 1 calc R U . . .
H12B H 0.4764 0.4348 0.1707 0.055 Uiso 1 1 calc R U . . .
H12C H 0.3961 0.3842 0.1886 0.055 Uiso 1 1 calc R U . . .
C121 C 0.5788(8) 0.3464(8) 0.3683(6) 0.042(3) Uani 1 1 d . U . . .
H12D H 0.5512 0.3852 0.3849 0.063 Uiso 1 1 calc R U . . .
H12E H 0.6173 0.3729 0.3358 0.063 Uiso 1 1 calc R U . . .
H12F H 0.6094 0.3058 0.3993 0.063 Uiso 1 1 calc R U . . .
C122 C 0.4501(9) 0.2678(8) 0.3935(5) 0.042(3) Uani 1 1 d . U . . .
H12G H 0.4238 0.3066 0.4106 0.063 Uiso 1 1 calc R U . . .
H12H H 0.4777 0.2247 0.4246 0.063 Uiso 1 1 calc R U . . .
H12I H 0.4080 0.2465 0.3764 0.063 Uiso 1 1 calc R U . . .
Dy2 Dy 0.5000 0.5000 0.0000 0.0251(2) Uani 1 2 d S U P . .
I21 I 0.34270(5) 0.53628(5) 0.06764(3) 0.0323(2) Uani 1 1 d . U . . .
I22 I 0.46251(6) 0.32404(5) 0.04065(3) 0.0337(2) Uani 1 1 d . U . . .
O21 O 0.5772(5) 0.4810(5) 0.0752(3) 0.0300(15) Uani 1 1 d . U . . .
C21 C 0.6055(7) 0.5425(7) 0.1624(5) 0.027(2) Uani 1 1 d . U . . .
H21 H 0.5826 0.5749 0.1261 0.032 Uiso 1 1 calc R U . . .
N22 N 0.5337(6) 0.6618(6) 0.2563(4) 0.0291(19) Uani 1 1 d . U . . .
C201 C 0.6319(8) 0.4447(7) 0.1130(5) 0.028(2) Uani 1 1 d . U . . .
C202 C 0.6701(8) 0.3718(7) 0.1115(5) 0.029(2) Uani 1 1 d . U . . .
H202 H 0.6594 0.3541 0.0795 0.035 Uiso 1 1 calc R U . . .
C203 C 0.7206(8) 0.3270(7) 0.1533(5) 0.034(2) Uani 1 1 d . U . . .
H203 H 0.7400 0.2760 0.1528 0.041 Uiso 1 1 calc R U . . .
C204 C 0.7455(8) 0.3544(7) 0.1980(5) 0.030(2) Uani 1 1 d . U . . .
C205 C 0.8056(8) 0.3109(8) 0.2392(5) 0.038(3) Uani 1 1 d . U . . .
H205 H 0.8258 0.2600 0.2389 0.046 Uiso 1 1 calc R U . . .
C206 C 0.8346(9) 0.3405(8) 0.2789(6) 0.048(3) Uani 1 1 d . U . . .
H206 H 0.8744 0.3106 0.3063 0.058 Uiso 1 1 calc R U . . .
C207 C 0.8056(10) 0.4152(9) 0.2793(6) 0.049(3) Uani 1 1 d . U . . .
H207 H 0.8267 0.4367 0.3064 0.059 Uiso 1 1 calc R U . . .
C208 C 0.7475(9) 0.4576(8) 0.2413(6) 0.042(3) Uani 1 1 d . U . . .
H208 H 0.7290 0.5083 0.2427 0.050 Uiso 1 1 calc R U . . .
C209 C 0.7136(8) 0.4298(7) 0.2002(5) 0.032(2) Uani 1 1 d . U . . .
C210 C 0.6509(8) 0.4727(7) 0.1595(5) 0.026(2) Uani 1 1 d . U . . .
C211 C 0.5899(8) 0.5698(7) 0.2083(5) 0.032(2) Uani 1 1 d . U . . .
H211 H 0.6103 0.5374 0.2454 0.038 Uiso 1 1 calc R U . . .
C212 C 0.5467(8) 0.6413(7) 0.2071(5) 0.029(2) Uani 1 1 d . U . . .
C213 C 0.5071(8) 0.7048(7) 0.1548(5) 0.0313(19) Uani 1 1 d . U . . .
C214 C 0.4724(8) 0.7623(7) 0.1834(5) 0.031(2) Uani 1 1 d . U . . .
C215 C 0.4284(9) 0.8326(8) 0.1614(6) 0.039(3) Uani 1 1 d . U . . .
H215 H 0.4169 0.8529 0.1205 0.046 Uiso 1 1 calc R U . . .
C216 C 0.3997(9) 0.8755(8) 0.1998(6) 0.045(3) Uani 1 1 d . U . . .
H216 H 0.3684 0.9242 0.1849 0.054 Uiso 1 1 calc R U . . .
C217 C 0.4182(9) 0.8452(8) 0.2595(6) 0.045(3) Uani 1 1 d . U . . .
H217 H 0.3991 0.8740 0.2851 0.053 Uiso 1 1 calc R U . . .
C218 C 0.4632(9) 0.7752(8) 0.2822(6) 0.042(3) Uani 1 1 d . U . . .
H218 H 0.4762 0.7552 0.3228 0.050 Uiso 1 1 calc R U . . .
C219 C 0.4889(8) 0.7348(7) 0.2439(5) 0.031(2) Uani 1 1 d . U . . .
C220 C 0.5630(8) 0.6155(7) 0.3141(5) 0.036(3) Uani 1 1 d . U . . .
H22A H 0.5459 0.6427 0.3426 0.054 Uiso 1 1 calc R U . . .
H22B H 0.6235 0.6089 0.3119 0.054 Uiso 1 1 calc R U . . .
H22C H 0.5396 0.5636 0.3269 0.054 Uiso 1 1 calc R U . . .
C221 C 0.4378(8) 0.6747(7) 0.1292(5) 0.033(3) Uani 1 1 d . U . . .
H22D H 0.4613 0.6366 0.1104 0.050 Uiso 1 1 calc R U . . .
H22E H 0.4096 0.7191 0.0996 0.050 Uiso 1 1 calc R U . . .
H22F H 0.3983 0.6489 0.1611 0.050 Uiso 1 1 calc R U . . .
C222 C 0.5728(8) 0.7422(7) 0.1076(5) 0.033(3) Uani 1 1 d . U . . .
H22G H 0.5955 0.7036 0.0890 0.049 Uiso 1 1 calc R U . . .
H22H H 0.6172 0.7586 0.1260 0.049 Uiso 1 1 calc R U . . .
H22I H 0.5479 0.7882 0.0774 0.049 Uiso 1 1 calc R U . . .
Dy3 Dy 0.01469(4) 0.00319(4) 0.25854(2) 0.03080(16) Uani 1 1 d . U . . .
I31 I 0.00060(6) -0.15503(5) 0.23938(4) 0.0392(2) Uani 1 1 d . U . . .
I32 I -0.17446(6) 0.02330(6) 0.26423(4) 0.0420(2) Uani 1 1 d . U . . .
I33 I 0.02783(6) 0.15864(5) 0.28381(4) 0.0390(2) Uani 1 1 d . U . . .
I34 I 0.20254(6) -0.01032(6) 0.24504(4) 0.0431(2) Uani 1 1 d . U . . .
O31 O 0.0104(5) -0.0598(5) 0.3555(3) 0.0353(13) Uani 1 1 d . U . . .
O32 O 0.0106(6) 0.0687(5) 0.1630(3) 0.0368(13) Uani 1 1 d . U . . .
C31 C -0.0683(8) -0.0911(7) 0.4720(5) 0.032(2) Uani 1 1 d . U . . .
H31 H -0.0925 -0.1130 0.5106 0.038 Uiso 1 1 calc R U . . .
N32 N -0.1794(7) 0.0995(6) 0.4421(4) 0.034(2) Uani 1 1 d . U . . .
C33 C 0.0666(8) 0.0767(7) 0.0507(5) 0.028(2) Uani 1 1 d . U . . .
H33 H 0.0881 0.0398 0.0859 0.034 Uiso 1 1 calc R U . . .
N34 N 0.1595(6) -0.0162(6) -0.0542(4) 0.0288(19) Uani 1 1 d . U . . .
C301 C 0.0310(8) -0.1229(7) 0.3978(5) 0.029(2) Uani 1 1 d . U . . .
C302 C 0.0957(8) -0.1757(8) 0.3871(5) 0.038(3) Uani 1 1 d . U . . .
H302 H 0.1226 -0.1629 0.3490 0.045 Uiso 1 1 calc R U . . .
C303 C 0.1190(9) -0.2424(8) 0.4293(5) 0.042(3) Uani 1 1 d . U . . .
H303 H 0.1633 -0.2745 0.4200 0.051 Uiso 1 1 calc R U . . .
C304 C 0.0818(9) -0.2683(7) 0.4872(5) 0.035(2) Uani 1 1 d . U . . .
C305 C 0.1041(9) -0.3391(8) 0.5298(5) 0.042(3) Uani 1 1 d . U . . .
H305 H 0.1459 -0.3729 0.5199 0.051 Uiso 1 1 calc R U . . .
C306 C 0.0690(9) -0.3620(8) 0.5849(5) 0.041(3) Uani 1 1 d . U . . .
H306 H 0.0851 -0.4117 0.6127 0.049 Uiso 1 1 calc R U . . .
C307 C 0.0096(9) -0.3130(8) 0.6005(5) 0.039(3) Uani 1 1 d . U . . .
H307 H -0.0144 -0.3285 0.6396 0.047 Uiso 1 1 calc R U . . .
C308 C -0.0157(9) -0.2410(7) 0.5597(5) 0.036(3) Uani 1 1 d . U . . .
H308 H -0.0567 -0.2080 0.5714 0.044 Uiso 1 1 calc R U . . .
C309 C 0.0183(8) -0.2159(7) 0.5009(5) 0.031(2) Uani 1 1 d . U . . .
C310 C -0.0077(8) -0.1422(7) 0.4558(5) 0.030(2) Uani 1 1 d . U . . .
C311 C -0.0982(8) -0.0160(7) 0.4421(5) 0.035(3) Uani 1 1 d . U . . .
H311 H -0.0799 0.0085 0.4021 0.042 Uiso 1 1 calc R U . . .
C312 C -0.1563(8) 0.0266(7) 0.4695(5) 0.033(2) Uani 1 1 d . U . . .
C313 C -0.1983(9) -0.0015(8) 0.5304(5) 0.042(2) Uani 1 1 d . U . . .
C314 C -0.2438(9) 0.0737(8) 0.5327(6) 0.045(3) Uani 1 1 d . U . . .
C315 C -0.2924(10) 0.0910(9) 0.5764(6) 0.059(4) Uani 1 1 d . U . . .
H315 H -0.3031 0.0513 0.6134 0.071 Uiso 1 1 calc R U . . .
C316 C -0.3251(10) 0.1668(9) 0.5657(6) 0.056(3) Uani 1 1 d . U . . .
H316 H -0.3577 0.1788 0.5963 0.068 Uiso 1 1 calc R U . . .
C317 C -0.3127(9) 0.2276(9) 0.5112(6) 0.046(3) Uani 1 1 d . U . . .
H317 H -0.3368 0.2794 0.5047 0.055 Uiso 1 1 calc R U . . .
C318 C -0.2630(8) 0.2086(8) 0.4671(5) 0.037(3) Uani 1 1 d . U . . .
H318 H -0.2522 0.2474 0.4297 0.045 Uiso 1 1 calc R U . . .
C319 C -0.2306(8) 0.1323(8) 0.4792(5) 0.035(2) Uani 1 1 d . U . . .
C320 C -0.1564(9) 0.1484(8) 0.3820(5) 0.039(3) Uani 1 1 d . U . . .
H32A H -0.1839 0.2011 0.3737 0.059 Uiso 1 1 calc R U . . .
H32B H -0.1735 0.1243 0.3537 0.059 Uiso 1 1 calc R U . . .
H32C H -0.0964 0.1527 0.3782 0.059 Uiso 1 1 calc R U . . .
C321 C -0.2617(10) -0.0631(9) 0.5324(7) 0.057(4) Uani 1 1 d . U . . .
H32D H -0.2321 -0.1120 0.5310 0.085 Uiso 1 1 calc R U . . .
H32E H -0.2971 -0.0421 0.4983 0.085 Uiso 1 1 calc R U . . .
H32F H -0.2959 -0.0741 0.5691 0.085 Uiso 1 1 calc R U . . .
C322 C -0.1411(10) -0.0326(9) 0.5825(6) 0.052(3) Uani 1 1 d . U . . .
H32G H -0.1115 -0.0816 0.5812 0.079 Uiso 1 1 calc R U . . .
H32H H -0.1738 -0.0430 0.6198 0.079 Uiso 1 1 calc R U . . .
H32I H -0.1012 0.0068 0.5797 0.079 Uiso 1 1 calc R U . . .
C323 C -0.0130(8) 0.1319(7) 0.1194(5) 0.026(2) Uani 1 1 d . U . . .
C324 C -0.0680(8) 0.1882(7) 0.1317(5) 0.034(3) Uani 1 1 d . U . . .
H324 H -0.0863 0.1809 0.1716 0.041 Uiso 1 1 calc R U . . .
C325 C -0.0959(9) 0.2531(8) 0.0881(5) 0.040(3) Uani 1 1 d . U . . .
H325 H -0.1345 0.2896 0.0979 0.048 Uiso 1 1 calc R U . . .
C326 C -0.0690(8) 0.2679(7) 0.0279(5) 0.034(2) Uani 1 1 d . U . . .
C327 C -0.0997(9) 0.3365(8) -0.0162(6) 0.040(3) Uani 1 1 d . U . . .
H327 H -0.1410 0.3703 -0.0058 0.048 Uiso 1 1 calc R U . . .
C328 C -0.0707(9) 0.3548(8) -0.0736(6) 0.046(3) Uani 1 1 d . U . . .
H328 H -0.0927 0.3999 -0.1035 0.055 Uiso 1 1 calc R U . . .
C329 C -0.0082(10) 0.3057(8) -0.0872(6) 0.047(3) Uani 1 1 d . U . . .
H329 H 0.0152 0.3198 -0.1265 0.056 Uiso 1 1 calc R U . . .
C330 C 0.0203(9) 0.2382(8) -0.0459(5) 0.042(3) Uani 1 1 d . U . . .
H330 H 0.0627 0.2061 -0.0573 0.051 Uiso 1 1 calc R U . . .
C331 C -0.0109(8) 0.2138(7) 0.0136(5) 0.028(2) Uani 1 1 d . U . . .
C332 C 0.0158(7) 0.1424(7) 0.0592(5) 0.025(2) Uani 1 1 d . U . . .
C333 C 0.0880(8) 0.0597(7) 0.0007(5) 0.029(2) Uani 1 1 d . U . . .
H333 H 0.0675 0.0951 -0.0354 0.034 Uiso 1 1 calc R U . . .
C334 C 0.1384(8) -0.0061(7) -0.0022(5) 0.027(2) Uani 1 1 d . U . . .
C335 C 0.1790(8) -0.0729(7) 0.0472(5) 0.0314(19) Uani 1 1 d . U . . .
C336 C 0.2242(8) -0.1219(7) 0.0146(5) 0.031(2) Uani 1 1 d . U . . .
C337 C 0.2730(8) -0.1910(7) 0.0321(5) 0.037(3) Uani 1 1 d . U . . .
H337 H 0.2804 -0.2184 0.0730 0.045 Uiso 1 1 calc R U . . .
C338 C 0.3112(9) -0.2207(8) -0.0103(6) 0.043(3) Uani 1 1 d . U . . .
H338 H 0.3453 -0.2681 0.0019 0.051 Uiso 1 1 calc R U . . .
C339 C 0.3004(9) -0.1820(8) -0.0701(6) 0.040(3) Uani 1 1 d . U . . .
H339 H 0.3291 -0.2016 -0.0986 0.048 Uiso 1 1 calc R U . . .
C340 C 0.2480(9) -0.1150(8) -0.0885(6) 0.039(3) Uani 1 1 d . U . . .
H340 H 0.2375 -0.0895 -0.1293 0.046 Uiso 1 1 calc R U . . .
C341 C 0.2120(8) -0.0867(7) -0.0458(5) 0.029(2) Uani 1 1 d . U . . .
C342 C 0.1301(8) 0.0324(8) -0.1116(5) 0.037(3) Uani 1 1 d . U . . .
H34A H 0.1553 0.0119 -0.1423 0.056 Uiso 1 1 calc R U . . .
H34B H 0.1453 0.0868 -0.1200 0.056 Uiso 1 1 calc R U . . .
H34C H 0.0699 0.0312 -0.1114 0.056 Uiso 1 1 calc R U . . .
C343 C 0.1151(10) -0.1212(8) 0.0914(6) 0.056(4) Uani 1 1 d . U . . .
H34D H 0.0857 -0.0883 0.1126 0.084 Uiso 1 1 calc R U . . .
H34E H 0.1431 -0.1670 0.1198 0.084 Uiso 1 1 calc R U . . .
H34F H 0.0756 -0.1391 0.0700 0.084 Uiso 1 1 calc R U . . .
C344 C 0.2412(9) -0.0448(9) 0.0811(6) 0.050(3) Uani 1 1 d . U . . .
H34G H 0.2117 -0.0126 0.1027 0.076 Uiso 1 1 calc R U . . .
H34H H 0.2819 -0.0134 0.0528 0.076 Uiso 1 1 calc R U . . .
H34I H 0.2696 -0.0908 0.1092 0.076 Uiso 1 1 calc R U . . .
N41 N 0.1812(7) 0.3129(7) 0.1201(5) 0.048(2) Uani 1 1 d . U . . .
C401 C 0.2558(9) 0.2977(9) 0.1586(6) 0.049(3) Uani 1 1 d . U . . .
H40A H 0.3052 0.2873 0.1352 0.059 Uiso 1 1 calc R U . . .
H40B H 0.2642 0.3465 0.1674 0.059 Uiso 1 1 calc R U . . .
C402 C 0.2518(10) 0.2316(10) 0.2155(6) 0.060(4) Uani 1 1 d . U . . .
H40C H 0.2404 0.1827 0.2078 0.072 Uiso 1 1 calc R U . . .
H40D H 0.2058 0.2432 0.2411 0.072 Uiso 1 1 calc R U . . .
C403 C 0.3315(11) 0.2188(10) 0.2475(7) 0.066(4) Uani 1 1 d . U . . .
H40E H 0.3779 0.2121 0.2203 0.080 Uiso 1 1 calc R U . . .
H40F H 0.3403 0.2664 0.2579 0.080 Uiso 1 1 calc R U . . .
C404 C 0.3327(13) 0.1484(11) 0.3027(8) 0.092(7) Uani 1 1 d . U . . .
H40G H 0.3857 0.1431 0.3214 0.139 Uiso 1 1 calc R U . . .
H40H H 0.3253 0.1009 0.2926 0.139 Uiso 1 1 calc R U . . .
H40I H 0.2877 0.1552 0.3302 0.139 Uiso 1 1 calc R U . . .
C405 C 0.1051(9) 0.3353(9) 0.1529(6) 0.050(3) Uani 1 1 d . U . . .
H40J H 0.0580 0.3468 0.1264 0.060 Uiso 1 1 calc R U . . .
H40K H 0.0921 0.2889 0.1877 0.060 Uiso 1 1 calc R U . . .
C406 C 0.1113(11) 0.4051(9) 0.1741(7) 0.061(4) Uani 1 1 d . U . . .
H40L H 0.1171 0.4537 0.1396 0.073 Uiso 1 1 calc R U . . .
H40M H 0.1606 0.3969 0.1982 0.073 Uiso 1 1 calc R U . . .
C407 C 0.0342(11) 0.4137(10) 0.2109(7) 0.070(4) Uani 1 1 d . U . . .
H40N H 0.0271 0.3633 0.2435 0.085 Uiso 1 1 calc R U . . .
H40O H -0.0143 0.4237 0.1857 0.085 Uiso 1 1 calc R U . . .
C408 C 0.0355(14) 0.4798(12) 0.2372(8) 0.094(6) Uani 1 1 d . U . . .
H40P H -0.0160 0.4820 0.2604 0.142 Uiso 1 1 calc R U . . .
H40Q H 0.0410 0.5302 0.2052 0.142 Uiso 1 1 calc R U . . .
H40R H 0.0824 0.4698 0.2631 0.142 Uiso 1 1 calc R U . . .
C409 C 0.2019(9) 0.3798(8) 0.0642(6) 0.047(3) Uani 1 1 d . U . . .
H40S H 0.2511 0.3621 0.0444 0.057 Uiso 1 1 calc R U . . .
H40T H 0.2178 0.4243 0.0760 0.057 Uiso 1 1 calc R U . . .
C410 C 0.1355(10) 0.4110(9) 0.0190(6) 0.056(4) Uani 1 1 d . U . . .
H41A H 0.0900 0.4386 0.0352 0.067 Uiso 1 1 calc R U . . .
H41B H 0.1126 0.3663 0.0108 0.067 Uiso 1 1 calc R U . . .
C411 C 0.1713(10) 0.4677(10) -0.0384(6) 0.060(4) Uani 1 1 d . U . . .
H41C H 0.2014 0.5078 -0.0291 0.072 Uiso 1 1 calc R U . . .
H41D H 0.2115 0.4381 -0.0572 0.072 Uiso 1 1 calc R U . . .
C412 C 0.1068(12) 0.5079(11) -0.0806(7) 0.080(6) Uani 1 1 d . U . . .
H41E H 0.1323 0.5437 -0.1167 0.121 Uiso 1 1 calc R U . . .
H41F H 0.0675 0.5382 -0.0625 0.121 Uiso 1 1 calc R U . . .
H41G H 0.0776 0.4686 -0.0905 0.121 Uiso 1 1 calc R U . . .
C413 C 0.1600(11) 0.2404(9) 0.1077(8) 0.065(3) Uani 1 1 d . U . . .
H41H H 0.1133 0.2546 0.0808 0.078 Uiso 1 1 calc R U . . .
H41I H 0.1409 0.2014 0.1454 0.078 Uiso 1 1 calc R U . . .
C414 C 0.2311(15) 0.2007(12) 0.0798(9) 0.098(6) Uani 1 1 d . U . . .
H41J H 0.2849 0.2126 0.0911 0.117 Uiso 1 1 calc R U . . .
H41K H 0.2269 0.1427 0.0946 0.117 Uiso 1 1 calc R U . . .
C415 C 0.2259(17) 0.2305(16) 0.0145(11) 0.129(8) Uani 1 1 d . U . . .
H41L H 0.2475 0.2838 -0.0022 0.154 Uiso 1 1 calc R U . . .
H41M H 0.1680 0.2332 0.0029 0.154 Uiso 1 1 calc R U . . .
C416 C 0.279(2) 0.1715(17) -0.0071(13) 0.172(12) Uani 1 1 d . U . . .
H41N H 0.2782 0.1877 -0.0504 0.258 Uiso 1 1 calc R U . . .
H41O H 0.2566 0.1191 0.0101 0.258 Uiso 1 1 calc R U . . .
H41P H 0.3356 0.1694 0.0050 0.258 Uiso 1 1 calc R U . . .
N51 N -0.1774(9) -0.2973(8) 0.3962(5) 0.064(3) Uani 1 1 d . U . . .
C501 C -0.1895(10) -0.2092(10) 0.3841(6) 0.071(3) Uani 1 1 d D U . . .
H50A H -0.1626 -0.1958 0.4153 0.085 Uiso 1 1 calc R U . . .
H50B H -0.1615 -0.1816 0.3457 0.085 Uiso 1 1 calc R U . . .
C502 C -0.2782(12) -0.1790(12) 0.3824(12) 0.147(9) Uani 1 1 d D U . . .
H50C H -0.2958 -0.1690 0.3416 0.177 Uiso 1 1 calc R U . . .
H50D H -0.3102 -0.2230 0.4085 0.177 Uiso 1 1 calc R U . . .
C503 C -0.3066(15) -0.1073(15) 0.3987(14) 0.176(11) Uani 1 1 d D U . . .
H50E H -0.2731 -0.0621 0.3770 0.211 Uiso 1 1 calc R U . . .
H50F H -0.3033 -0.1179 0.4418 0.211 Uiso 1 1 calc R U . . .
C504 C -0.3945(16) -0.092(2) 0.3804(17) 0.240(17) Uani 1 1 d D U . . .
H50G H -0.4194 -0.0467 0.3910 0.361 Uiso 1 1 calc R U . . .
H50H H -0.4256 -0.1385 0.4007 0.361 Uiso 1 1 calc R U . . .
H50I H -0.3961 -0.0799 0.3374 0.361 Uiso 1 1 calc R U . . .
C505 C -0.2160(11) -0.3223(11) 0.3498(5) 0.069(4) Uani 1 1 d D U . . .
H50J H -0.2086 -0.3804 0.3612 0.082 Uiso 1 1 calc R U . . .
H50K H -0.2761 -0.3086 0.3510 0.082 Uiso 1 1 calc R U . . .
C506 C -0.1840(11) -0.2876(12) 0.2870(5) 0.086(6) Uani 1 1 d D U . . .
H50L H -0.1917 -0.2294 0.2745 0.103 Uiso 1 1 calc R U . . .
H50M H -0.1240 -0.3016 0.2846 0.103 Uiso 1 1 calc R U . . .
C507 C -0.2277(12) -0.3173(11) 0.2460(5) 0.085(6) Uani 1 1 d D U . . .
H50N H -0.2261 -0.3757 0.2620 0.103 Uiso 1 1 calc R U . . .
H50O H -0.2864 -0.2977 0.2452 0.103 Uiso 1 1 calc R U . . .
C508 C -0.1919(13) -0.2929(15) 0.1837(6) 0.115(8) Uani 1 1 d D U . . .
H50P H -0.2236 -0.3144 0.1597 0.172 Uiso 1 1 calc R U . . .
H50Q H -0.1342 -0.3132 0.1838 0.172 Uiso 1 1 calc R U . . .
H50R H -0.1945 -0.2352 0.1670 0.172 Uiso 1 1 calc R U . . .
C509 C -0.0864(10) -0.3167(9) 0.3943(8) 0.078(4) Uani 1 1 d D U . . .
H50S H -0.0613 -0.3012 0.4251 0.093 Uiso 1 1 calc R U . . .
H50T H -0.0630 -0.2843 0.3553 0.093 Uiso 1 1 calc R U . . .
C510 C -0.0617(12) -0.4017(11) 0.4033(11) 0.125(7) Uani 1 1 d D U . . .
H51A H -0.0763 -0.4128 0.3675 0.150 Uiso 1 1 calc R U . . .
H51B H -0.0966 -0.4338 0.4367 0.150 Uiso 1 1 calc R U . . .
C511 C 0.0263(11) -0.4315(18) 0.4155(10) 0.144(8) Uani 1 1 d D U . . .
H51C H 0.0491 -0.4044 0.4405 0.173 Uiso 1 1 calc R U . . .
H51D H 0.0275 -0.4886 0.4383 0.173 Uiso 1 1 calc R U . . .
C512 C 0.0802(16) -0.419(2) 0.3605(11) 0.177(12) Uani 1 1 d D U . . .
H51E H 0.1375 -0.4360 0.3713 0.265 Uiso 1 1 calc R U . . .
H51F H 0.0772 -0.3629 0.3367 0.265 Uiso 1 1 calc R U . . .
H51G H 0.0613 -0.4499 0.3373 0.265 Uiso 1 1 calc R U . . .
C513 C -0.2162(10) -0.3426(9) 0.4560(5) 0.055(3) Uani 1 1 d D U . . .
H51H H -0.2767 -0.3305 0.4543 0.066 Uiso 1 1 calc R U . . .
H51I H -0.2066 -0.3996 0.4619 0.066 Uiso 1 1 calc R U . . .
C514 C -0.1877(9) -0.3280(10) 0.5096(4) 0.060(4) Uani 1 1 d D U . . .
H51J H -0.1282 -0.3442 0.5144 0.072 Uiso 1 1 calc R U . . .
H51K H -0.1946 -0.2708 0.5041 0.072 Uiso 1 1 calc R U . . .
C515 C -0.2359(10) -0.3731(11) 0.5642(4) 0.078(5) Uani 1 1 d D U . . .
H51L H -0.2288 -0.4299 0.5687 0.093 Uiso 1 1 calc R U . . .
H51M H -0.2952 -0.3570 0.5582 0.093 Uiso 1 1 calc R U . . .
C516 C -0.2133(12) -0.3630(13) 0.6210(6) 0.092(7) Uani 1 1 d D U . . .
H51N H -0.2484 -0.3947 0.6537 0.139 Uiso 1 1 calc R U . . .
H51O H -0.2216 -0.3073 0.6178 0.139 Uiso 1 1 calc R U . . .
H51P H -0.1553 -0.3806 0.6285 0.139 Uiso 1 1 calc R U . . .
Cl61 Cl 0.3551(10) 0.0548(8) 0.9263(6) 0.158(6) Uani 0.5 1 d D U P A 1
Cl62 Cl 0.3380(11) 0.1294(10) 0.7916(7) 0.166(6) Uani 0.5 1 d D U P A 1
C61S C 0.4054(15) 0.0116(12) 0.8800(6) 0.122(7) Uani 0.5 1 d DG U P A 1
C62S C 0.3985(17) 0.0458(14) 0.8191(6) 0.143(10) Uani 0.5 1 d DG U P A 1
C63S C 0.446(2) 0.0149(18) 0.7807(8) 0.146(8) Uani 0.5 1 d DG U P A 1
H63S H 0.4412 0.0383 0.7391 0.175 Uiso 0.5 1 calc R U P A 1
C64S C 0.500(2) -0.050(2) 0.8033(11) 0.149(8) Uani 0.5 1 d DG U P A 1
H64S H 0.5329 -0.0714 0.7771 0.179 Uiso 0.5 1 calc R U P A 1
C65S C 0.507(2) -0.0846(19) 0.8642(12) 0.139(9) Uani 0.5 1 d DG U P A 1
H65S H 0.5445 -0.1291 0.8797 0.167 Uiso 0.5 1 calc R U P A 1
C66S C 0.4598(18) -0.0536(14) 0.9026(9) 0.146(11) Uani 0.5 1 d DG U P A 1
H66S H 0.4646 -0.0771 0.9442 0.175 Uiso 0.5 1 calc R U P A 1
Cl71 Cl 0.4212(12) 0.0055(13) 0.9665(7) 0.210(8) Uani 0.5 1 d D U P B 2
Cl72 Cl 0.3387(10) 0.0946(9) 0.8482(10) 0.194(8) Uani 0.5 1 d D U P B 2
C71S C 0.4522(15) -0.0159(14) 0.9045(7) 0.122(9) Uani 0.5 1 d DG U P B 2
C72S C 0.4117(17) 0.0210(15) 0.8520(7) 0.114(7) Uani 0.5 1 d DG U P B 2
C73S C 0.436(2) 0.002(2) 0.8015(8) 0.133(8) Uani 0.5 1 d DG U P B 2
H73S H 0.4079 0.0269 0.7657 0.160 Uiso 0.5 1 calc R U P B 2
C74S C 0.500(2) -0.054(2) 0.8034(10) 0.134(8) Uani 0.5 1 d DG U P B 2
H74S H 0.5163 -0.0676 0.7689 0.161 Uiso 0.5 1 calc R U P B 2
C75S C 0.540(2) -0.0913(19) 0.8558(12) 0.130(9) Uani 0.5 1 d DG U P B 2
H75S H 0.5845 -0.1297 0.8571 0.156 Uiso 0.5 1 calc R U P B 2
C76S C 0.5166(16) -0.0720(15) 0.9064(9) 0.126(10) Uani 0.5 1 d DG U P B 2
H76S H 0.5442 -0.0972 0.9422 0.151 Uiso 0.5 1 calc R U P B 2

# start Validation Reply Form
_vrf_PLAT410_Photo2-DyI4-TBA     
;
PROBLEM: Short Intra H...H Contact  H108     ..H111     .       1.87 Ang.  
RESPONSE: The hydrogen atoms were assigned geometrically, in real local 
configyration there is no such short contacts.
;
_vrf_PLAT601_Photo2-DyI4-TBA     
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        130 Ang**3
RESPONSE: The voids are located on 2 or 3 sites. Probabaly,
this is effect of the disordered CH2-CH2-CH3 groups.
;
# end Validation Reply Form

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 O11 2.184(7) . ?
Dy1 O11 2.184(7) 2_666 ?
Dy1 I11 3.0607(8) . ?
Dy1 I11 3.0608(8) 2_666 ?
Dy1 I12 3.1037(9) . ?
Dy1 I12 3.1037(9) 2_666 ?
O11 C101 1.305(14) . ?
C11 C111 1.364(16) . ?
C11 C110 1.405(17) . ?
N12 C112 1.340(14) . ?
N12 C119 1.419(16) . ?
N12 C120 1.446(14) . ?
C101 C102 1.419(17) . ?
C101 C110 1.437(15) . ?
C102 C103 1.352(18) . ?
C103 C104 1.420(17) . ?
C104 C105 1.406(18) . ?
C104 C109 1.420(18) . ?
C105 C106 1.369(18) . ?
C106 C107 1.378(19) . ?
C107 C108 1.374(18) . ?
C108 C109 1.404(16) . ?
C109 C110 1.474(17) . ?
C111 C112 1.395(17) . ?
C112 C113 1.526(17) . ?
C113 C114 1.492(17) . ?
C113 C121 1.534(17) . ?
C113 C122 1.536(17) . ?
C114 C119 1.389(16) . ?
C114 C115 1.405(18) . ?
C115 C116 1.393(19) . ?
C116 C117 1.39(2) . ?
C117 C118 1.38(2) . ?
C118 C119 1.383(17) . ?
Dy2 O21 2.177(7) 2_665 ?
Dy2 O21 2.177(7) . ?
Dy2 I21 3.0827(8) . ?
Dy2 I21 3.0828(8) 2_665 ?
Dy2 I22 3.0841(8) 2_665 ?
Dy2 I22 3.0841(8) . ?
O21 C201 1.287(14) . ?
C21 C211 1.348(15) . ?
C21 C210 1.426(16) . ?
N22 C212 1.345(14) . ?
N22 C219 1.404(16) . ?
N22 C220 1.447(15) . ?
C201 C202 1.419(16) . ?
C201 C210 1.423(15) . ?
C202 C203 1.339(17) . ?
C203 C204 1.410(16) . ?
C204 C205 1.426(17) . ?
C204 C209 1.431(17) . ?
C205 C206 1.356(18) . ?
C206 C207 1.39(2) . ?
C207 C208 1.355(19) . ?
C208 C209 1.400(16) . ?
C209 C210 1.445(17) . ?
C211 C212 1.410(17) . ?
C212 C213 1.526(17) . ?
C213 C214 1.480(17) . ?
C213 C222 1.522(17) . ?
C213 C221 1.529(16) . ?
C214 C215 1.363(17) . ?
C214 C219 1.402(16) . ?
C215 C216 1.420(18) . ?
C216 C217 1.392(18) . ?
C217 C218 1.369(19) . ?
C218 C219 1.373(16) . ?
Dy3 O32 2.201(7) . ?
Dy3 O31 2.217(7) . ?
Dy3 I34 3.0479(12) . ?
Dy3 I31 3.0564(11) . ?
Dy3 I32 3.0659(11) . ?
Dy3 I33 3.0759(11) . ?
O31 C301 1.284(13) . ?
O32 C323 1.314(13) . ?
C31 C311 1.370(17) . ?
C31 C310 1.420(17) . ?
N32 C312 1.295(15) . ?
N32 C319 1.418(16) . ?
N32 C320 1.456(15) . ?
C33 C333 1.349(15) . ?
C33 C332 1.453(16) . ?
N34 C334 1.335(14) . ?
N34 C341 1.437(15) . ?
N34 C342 1.450(14) . ?
C301 C310 1.428(16) . ?
C301 C302 1.432(18) . ?
C302 C303 1.333(17) . ?
C303 C304 1.419(17) . ?
C304 C305 1.382(17) . ?
C304 C309 1.439(18) . ?
C305 C306 1.345(18) . ?
C306 C307 1.377(19) . ?
C307 C308 1.389(17) . ?
C308 C309 1.417(16) . ?
C309 C310 1.457(16) . ?
C311 C312 1.434(17) . ?
C312 C313 1.512(17) . ?
C313 C314 1.508(19) . ?
C313 C322 1.527(19) . ?
C313 C321 1.557(19) . ?
C314 C315 1.374(19) . ?
C314 C319 1.379(17) . ?
C315 C316 1.37(2) . ?
C316 C317 1.411(19) . ?
C317 C318 1.406(18) . ?
C318 C319 1.374(18) . ?
C323 C324 1.392(17) . ?
C323 C332 1.441(15) . ?
C324 C325 1.352(17) . ?
C325 C326 1.422(17) . ?
C326 C327 1.412(17) . ?
C326 C331 1.414(17) . ?
C327 C328 1.363(18) . ?
C328 C329 1.39(2) . ?
C329 C330 1.358(18) . ?
C330 C331 1.415(16) . ?
C331 C332 1.441(16) . ?
C333 C334 1.406(16) . ?
C334 C335 1.521(16) . ?
C335 C336 1.489(17) . ?
C335 C343 1.528(18) . ?
C335 C344 1.543(17) . ?
C336 C337 1.377(17) . ?
C336 C341 1.393(16) . ?
C337 C338 1.389(17) . ?
C338 C339 1.383(17) . ?
C339 C340 1.383(18) . ?
C340 C341 1.368(16) . ?
N41 C413 1.497(18) . ?
N41 C409 1.511(16) . ?
N41 C401 1.522(18) . ?
N41 C405 1.523(19) . ?
C401 C402 1.483(19) . ?
C402 C403 1.51(2) . ?
C403 C404 1.50(2) . ?
C405 C406 1.51(2) . ?
C406 C407 1.51(2) . ?
C407 C408 1.52(2) . ?
C409 C410 1.52(2) . ?
C410 C411 1.526(19) . ?
C411 C412 1.47(2) . ?
C413 C414 1.54(3) . ?
C414 C415 1.48(3) . ?
C415 C416 1.52(3) . ?
N51 C509 1.49(2) . ?
N51 C505 1.512(18) . ?
N51 C501 1.51(2) . ?
N51 C513 1.516(17) . ?
C501 C502 1.499(6) . ?
C502 C503 1.498(6) . ?
C503 C504 1.499(6) . ?
C505 C506 1.499(6) . ?
C506 C507 1.499(6) . ?
C507 C508 1.499(6) . ?
C509 C510 1.499(6) . ?
C510 C511 1.499(6) . ?
C511 C512 1.498(6) . ?
C513 C514 1.499(6) . ?
C514 C515 1.499(6) . ?
C515 C516 1.499(6) . ?
Cl61 C61S 1.691(12) . ?
Cl62 C62S 1.691(12) . ?
C61S C62S 1.3900 . ?
C61S C66S 1.3900 . ?
C62S C63S 1.3900 . ?
C63S C64S 1.3900 . ?
C64S C65S 1.3900 . ?
C65S C66S 1.3900 . ?
Cl71 C71S 1.691(12) . ?
Cl72 C72S 1.691(12) . ?
C71S C72S 1.3900 . ?
C71S C76S 1.3900 . ?
C72S C73S 1.3900 . ?
C73S C74S 1.3900 . ?
C74S C75S 1.3900 . ?
C75S C76S 1.3900 . ?

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
O11 Dy1 O11 180.0 . 2_666 ?
O11 Dy1 I11 89.4(2) . . ?
O11 Dy1 I11 90.6(2) 2_666 . ?
O11 Dy1 I11 90.6(2) . 2_666 ?
O11 Dy1 I11 89.4(2) 2_666 2_666 ?
I11 Dy1 I11 180.0 . 2_666 ?
O11 Dy1 I12 95.4(2) . . ?
O11 Dy1 I12 84.6(2) 2_666 . ?
I11 Dy1 I12 88.42(2) . . ?
I11 Dy1 I12 91.58(2) 2_666 . ?
O11 Dy1 I12 84.6(2) . 2_666 ?
O11 Dy1 I12 95.4(2) 2_666 2_666 ?
I11 Dy1 I12 91.58(2) . 2_666 ?
I11 Dy1 I12 88.42(2) 2_666 2_666 ?
I12 Dy1 I12 180.0 . 2_666 ?
C101 O11 Dy1 154.9(8) . . ?
C111 C11 C110 130.9(11) . . ?
C112 N12 C119 111.7(10) . . ?
C112 N12 C120 124.3(11) . . ?
C119 N12 C120 124.0(10) . . ?
O11 C101 C102 119.4(10) . . ?
O11 C101 C110 120.6(11) . . ?
C102 C101 C110 119.9(11) . . ?
C103 C102 C101 121.2(12) . . ?
C102 C103 C104 121.8(12) . . ?
C105 C104 C109 119.6(12) . . ?
C105 C104 C103 120.6(12) . . ?
C109 C104 C103 119.7(11) . . ?
C106 C105 C104 120.8(13) . . ?
C105 C106 C107 118.7(13) . . ?
C108 C107 C106 123.2(13) . . ?
C107 C108 C109 119.1(13) . . ?
C108 C109 C104 118.6(12) . . ?
C108 C109 C110 122.5(12) . . ?
C104 C109 C110 118.9(11) . . ?
C11 C110 C101 115.9(11) . . ?
C11 C110 C109 126.2(10) . . ?
C101 C110 C109 118.0(11) . . ?
C11 C111 C112 124.2(11) . . ?
N12 C112 C111 120.8(11) . . ?
N12 C112 C113 109.0(11) . . ?
C111 C112 C113 130.2(10) . . ?
C114 C113 C112 101.4(9) . . ?
C114 C113 C121 111.2(11) . . ?
C112 C113 C121 111.6(10) . . ?
C114 C113 C122 109.0(10) . . ?
C112 C113 C122 111.5(11) . . ?
C121 C113 C122 111.8(10) . . ?
C119 C114 C115 119.2(12) . . ?
C119 C114 C113 110.2(11) . . ?
C115 C114 C113 130.4(11) . . ?
C116 C115 C114 118.5(13) . . ?
C115 C116 C117 119.9(14) . . ?
C118 C117 C116 122.6(13) . . ?
C117 C118 C119 116.4(13) . . ?
C118 C119 C114 123.2(13) . . ?
C118 C119 N12 129.2(12) . . ?
C114 C119 N12 107.6(10) . . ?
O21 Dy2 O21 180.0(2) 2_665 . ?
O21 Dy2 I21 87.1(2) 2_665 . ?
O21 Dy2 I21 92.9(2) . . ?
O21 Dy2 I21 92.9(2) 2_665 2_665 ?
O21 Dy2 I21 87.1(2) . 2_665 ?
I21 Dy2 I21 180.0 . 2_665 ?
O21 Dy2 I22 91.8(2) 2_665 2_665 ?
O21 Dy2 I22 88.2(2) . 2_665 ?
I21 Dy2 I22 89.63(2) . 2_665 ?
I21 Dy2 I22 90.37(2) 2_665 2_665 ?
O21 Dy2 I22 88.2(2) 2_665 . ?
O21 Dy2 I22 91.8(2) . . ?
I21 Dy2 I22 90.37(2) . . ?
I21 Dy2 I22 89.63(2) 2_665 . ?
I22 Dy2 I22 180.0 2_665 . ?
C201 O21 Dy2 156.0(8) . . ?
C211 C21 C210 130.3(11) . . ?
C212 N22 C219 111.0(10) . . ?
C212 N22 C220 124.7(11) . . ?
C219 N22 C220 124.3(9) . . ?
O21 C201 C202 119.7(10) . . ?
O21 C201 C210 121.6(11) . . ?
C202 C201 C210 118.6(11) . . ?
C203 C202 C201 122.6(11) . . ?
C202 C203 C204 120.9(12) . . ?
C203 C204 C205 121.5(12) . . ?
C203 C204 C209 119.5(11) . . ?
C205 C204 C209 118.9(11) . . ?
C206 C205 C204 121.3(13) . . ?
C205 C206 C207 119.5(13) . . ?
C208 C207 C206 120.7(13) . . ?
C207 C208 C209 122.8(13) . . ?
C208 C209 C204 116.8(12) . . ?
C208 C209 C210 124.5(12) . . ?
C204 C209 C210 118.8(10) . . ?
C201 C210 C21 116.5(11) . . ?
C201 C210 C209 119.0(11) . . ?
C21 C210 C209 124.5(10) . . ?
C21 C211 C212 127.0(12) . . ?
N22 C212 C211 121.7(11) . . ?
N22 C212 C213 109.6(10) . . ?
C211 C212 C213 128.7(10) . . ?
C214 C213 C222 110.1(10) . . ?
C214 C213 C212 101.1(9) . . ?
C222 C213 C212 110.4(11) . . ?
C214 C213 C221 110.0(11) . . ?
C222 C213 C221 111.9(10) . . ?
C212 C213 C221 112.8(10) . . ?
C215 C214 C219 118.3(11) . . ?
C215 C214 C213 131.5(11) . . ?
C219 C214 C213 110.2(11) . . ?
C214 C215 C216 119.8(12) . . ?
C217 C216 C215 119.2(13) . . ?
C218 C217 C216 121.8(12) . . ?
C217 C218 C219 117.4(12) . . ?
C218 C219 C214 123.5(12) . . ?
C218 C219 N22 128.5(11) . . ?
C214 C219 N22 108.0(10) . . ?
O32 Dy3 O31 176.3(3) . . ?
O32 Dy3 I34 88.8(2) . . ?
O31 Dy3 I34 94.8(2) . . ?
O32 Dy3 I31 92.4(2) . . ?
O31 Dy3 I31 88.6(2) . . ?
I34 Dy3 I31 91.54(3) . . ?
O32 Dy3 I32 87.8(2) . . ?
O31 Dy3 I32 88.6(2) . . ?
I34 Dy3 I32 176.52(3) . . ?
I31 Dy3 I32 88.97(3) . . ?
O32 Dy3 I33 90.1(2) . . ?
O31 Dy3 I33 88.8(2) . . ?
I34 Dy3 I33 88.90(3) . . ?
I31 Dy3 I33 177.44(3) . . ?
I32 Dy3 I33 90.73(3) . . ?
C301 O31 Dy3 146.8(8) . . ?
C323 O32 Dy3 149.8(7) . . ?
C311 C31 C310 131.8(12) . . ?
C312 N32 C319 111.6(10) . . ?
C312 N32 C320 128.4(11) . . ?
C319 N32 C320 120.0(10) . . ?
C333 C33 C332 130.2(11) . . ?
C334 N34 C341 110.7(9) . . ?
C334 N34 C342 126.3(10) . . ?
C341 N34 C342 122.9(9) . . ?
O31 C301 C310 122.5(11) . . ?
O31 C301 C302 119.1(11) . . ?
C310 C301 C302 118.4(11) . . ?
C303 C302 C301 121.7(12) . . ?
C302 C303 C304 123.9(13) . . ?
C305 C304 C303 123.5(13) . . ?
C305 C304 C309 119.9(12) . . ?
C303 C304 C309 116.6(11) . . ?
C306 C305 C304 122.7(14) . . ?
C305 C306 C307 119.4(13) . . ?
C306 C307 C308 120.7(12) . . ?
C307 C308 C309 121.3(13) . . ?
C308 C309 C304 115.9(11) . . ?
C308 C309 C310 123.7(12) . . ?
C304 C309 C310 120.5(11) . . ?
C31 C310 C301 122.7(11) . . ?
C31 C310 C309 118.4(10) . . ?
C301 C310 C309 118.9(11) . . ?
C31 C311 C312 121.8(12) . . ?
N32 C312 C311 121.0(11) . . ?
N32 C312 C313 110.3(11) . . ?
C311 C312 C313 128.8(12) . . ?
C314 C313 C312 101.0(10) . . ?
C314 C313 C322 109.1(11) . . ?
C312 C313 C322 115.9(12) . . ?
C314 C313 C321 109.6(12) . . ?
C312 C313 C321 109.5(11) . . ?
C322 C313 C321 111.1(12) . . ?
C315 C314 C319 119.3(13) . . ?
C315 C314 C313 132.0(13) . . ?
C319 C314 C313 108.6(11) . . ?
C316 C315 C314 118.7(14) . . ?
C315 C316 C317 123.0(14) . . ?
C318 C317 C316 117.4(13) . . ?
C319 C318 C317 118.4(12) . . ?
C318 C319 C314 123.2(12) . . ?
C318 C319 N32 128.5(11) . . ?
C314 C319 N32 108.2(11) . . ?
O32 C323 C324 119.3(10) . . ?
O32 C323 C332 120.7(11) . . ?
C324 C323 C332 120.1(11) . . ?
C325 C324 C323 121.3(11) . . ?
C324 C325 C326 121.7(12) . . ?
C327 C326 C331 121.3(11) . . ?
C327 C326 C325 119.7(12) . . ?
C331 C326 C325 119.0(11) . . ?
C328 C327 C326 120.9(13) . . ?
C327 C328 C329 118.3(13) . . ?
C330 C329 C328 121.7(13) . . ?
C329 C330 C331 122.4(13) . . ?
C326 C331 C330 115.0(11) . . ?
C326 C331 C332 119.7(10) . . ?
C330 C331 C332 125.1(12) . . ?
C323 C332 C331 118.1(11) . . ?
C323 C332 C33 115.4(10) . . ?
C331 C332 C33 126.4(10) . . ?
C33 C333 C334 125.2(11) . . ?
N34 C334 C333 121.0(10) . . ?
N34 C334 C335 109.3(10) . . ?
C333 C334 C335 129.7(10) . . ?
C336 C335 C334 102.6(9) . . ?
C336 C335 C343 110.2(11) . . ?
C334 C335 C343 111.8(11) . . ?
C336 C335 C344 109.1(11) . . ?
C334 C335 C344 113.6(10) . . ?
C343 C335 C344 109.3(11) . . ?
C337 C336 C341 117.5(11) . . ?
C337 C336 C335 133.5(11) . . ?
C341 C336 C335 109.0(11) . . ?
C336 C337 C338 119.8(12) . . ?
C339 C338 C337 120.8(13) . . ?
C340 C339 C338 120.4(12) . . ?
C341 C340 C339 117.4(12) . . ?
C340 C341 C336 123.9(12) . . ?
C340 C341 N34 127.6(11) . . ?
C336 C341 N34 108.4(10) . . ?
C413 N41 C409 112.6(11) . . ?
C413 N41 C401 112.1(12) . . ?
C409 N41 C401 106.3(10) . . ?
C413 N41 C405 105.1(11) . . ?
C409 N41 C405 111.0(11) . . ?
C401 N41 C405 109.7(11) . . ?
C402 C401 N41 116.5(12) . . ?
C401 C402 C403 111.5(13) . . ?
C404 C403 C402 113.2(14) . . ?
C406 C405 N41 116.5(11) . . ?
C405 C406 C407 109.3(13) . . ?
C406 C407 C408 113.9(15) . . ?
N41 C409 C410 117.6(12) . . ?
C409 C410 C411 110.4(13) . . ?
C412 C411 C410 112.2(14) . . ?
N41 C413 C414 115.3(14) . . ?
C415 C414 C413 109(2) . . ?
C414 C415 C416 105(2) . . ?
C509 N51 C505 108.5(13) . . ?
C509 N51 C501 107.1(11) . . ?
C505 N51 C501 111.8(13) . . ?
C509 N51 C513 110.9(13) . . ?
C505 N51 C513 107.6(10) . . ?
C501 N51 C513 110.9(12) . . ?
C502 C501 N51 114.1(14) . . ?
C503 C502 C501 123(2) . . ?
C502 C503 C504 104(2) . . ?
C506 C505 N51 117.1(12) . . ?
C507 C506 C505 111.3(12) . . ?
C508 C507 C506 114.2(13) . . ?
N51 C509 C510 115.2(14) . . ?
C509 C510 C511 120(2) . . ?
C512 C511 C510 113(2) . . ?
C514 C513 N51 117.7(11) . . ?
C515 C514 C513 110.8(11) . . ?
C514 C515 C516 116.0(12) . . ?
C62S C61S C66S 120.0 . . ?
C62S C61S Cl61 119.83(12) . . ?
C66S C61S Cl61 119.87(13) . . ?
C61S C62S C63S 120.0 . . ?
C61S C62S Cl62 119.89(12) . . ?
C63S C62S Cl62 119.92(12) . . ?
C64S C63S C62S 120.0 . . ?
C65S C64S C63S 120.0 . . ?
C64S C65S C66S 120.0 . . ?
C65S C66S C61S 120.0 . . ?
C72S C71S C76S 120.0 . . ?
C72S C71S Cl71 120.02(18) . . ?
C76S C71S Cl71 119.96(18) . . ?
C73S C72S C71S 120.0 . . ?
C73S C72S Cl72 119.9(2) . . ?
C71S C72S Cl72 119.9(2) . . ?
C72S C73S C74S 120.0 . . ?
C75S C74S C73S 120.0 . . ?
C74S C75S C76S 120.0 . . ?
C75S C76S C71S 120.0 . . ?

_refine_diff_density_max         3.524
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.239

_shelxl_version_number           2013-2

