data_cu_tca_i6_0m
_audit_creation_date               2023-11-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 '2(C21 H12 N O6), 2(C21 H15 N O6), 6(H4 N), 1.5(H2 O2), 0.5(C4 H4 I12)'
_chemical_formula_sum              'C86 H83 I6 N10 O27'
_chemical_formula_weight           2450.02
_chemical_absolute_configuration   ?
_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'
 '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'
 'O' 'O' 0.0492 0.0322 '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        'cubic'
_space_group_IT_number             197
_space_group_name_H-M_alt          'I 2 3'
_space_group_name_Hall             'I 2 2 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 'z+1/2, x+1/2, y+1/2'
 'z+1/2, -x+1/2, -y+1/2'
 '-z+1/2, -x+1/2, y+1/2'
 '-z+1/2, x+1/2, -y+1/2'
 'y+1/2, z+1/2, x+1/2'
 '-y+1/2, z+1/2, -x+1/2'
 'y+1/2, -z+1/2, -x+1/2'
 '-y+1/2, -z+1/2, x+1/2'

_cell_length_a                     20.9590(10)
_cell_length_b                     20.9590(10)
_cell_length_c                     20.9590(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       9206.9(13)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      7178
_cell_measurement_temperature      170.00
_cell_measurement_theta_max        67.40
_cell_measurement_theta_min        5.17
_shelx_estimated_absorpt_T_max     0.241
_shelx_estimated_absorpt_T_min     0.115
_exptl_absorpt_coefficient_mu      16.593
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.5397
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.7166.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.768
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               4812
_exptl_crystal_size_max            0.23
_exptl_crystal_size_mid            0.14
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0854
_diffrn_reflns_av_unetI/netI       0.0354
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -20
_diffrn_reflns_limit_k_max         25
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              19390
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.285
_diffrn_reflns_theta_min           5.169
_diffrn_ambient_temperature        170.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.2
_diffrn_source_power               0.06
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.840
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       1.000
_reflns_number_gt                  2550
_reflns_number_total               2827
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_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           0.461
_refine_diff_density_min           -0.706
_refine_diff_density_rms           0.093
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack     0.5
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.130
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       189
_refine_ls_number_reflns           2827
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0742
_refine_ls_R_factor_gt             0.0696
_refine_ls_restrained_S_all        1.132
_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)+(0.1632P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2072
_refine_ls_wR_factor_ref           0.2132
_refine_special_details
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H00J-I1
 2.8 with sigma of 0.02
 C15-H15
 0.88 with sigma of 0.02
 I1-C15
 2 with sigma of 0.02
3. Rigid bond restraints
 I1, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: H00M(0.5) H15(0.333333)
 Fixed Uiso: I1(2) C15(0.49893) H15(0.59872)
5.a Riding coordinates:
 O003(H003), N005(H00C), N005(H00E,H00F,H00G), O00M(H00M), C15(H15)
5.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L)
;
_atom_sites_solution_hydrogens     mixed
_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
 O001 O 0.39240(16) 0.72623(16) 0.97988(15) 0.0528(8) Uani 1 1 d . . . . .
 O002 O 0.41472(16) 0.82990(17) 0.98724(17) 0.0579(9) Uani 1 1 d . . . . .
 O003 O 0.48065(16) 0.72795(17) 0.90042(16) 0.0580(9) Uani 1 1 d . . . . .
 H003 H 0.449400 0.730509 0.926398 0.087 Uiso 1 1 d R U . . .
 O004 O 0.4894(3) 0.62313(18) 0.9134(2) 0.0858(16) Uani 1 1 d . . . . .
 N005 N 0.5048(2) 0.88474(18) 0.91039(18) 0.0531(9) Uani 1 1 d . . . . .
 H00C H 0.543475 0.866739 0.918436 0.064 Uiso 1 1 d R U . . .
 H00E H 0.498765 0.887549 0.867476 0.064 Uiso 1 1 d R U . . .
 H00F H 0.473505 0.860179 0.927806 0.064 Uiso 1 1 d R U . . .
 H00G H 0.503365 0.924479 0.927806 0.064 Uiso 1 1 d R U . . .
 C006 C 0.38262(18) 0.7818(2) 1.0014(2) 0.0447(9) Uani 1 1 d . . . . .
 N007 N 0.6749(4) 0.6749(4) 0.6749(4) 0.090(4) Uani 1 3 d S T P . .
 C008 C 0.5029(2) 0.6725(2) 0.8854(2) 0.0536(11) Uani 1 1 d . . . . .
 C009 C 0.3297(2) 0.7903(2) 1.04867(18) 0.0457(10) Uani 1 1 d . . . . .
 C00A C 0.3014(2) 0.7381(2) 1.0777(2) 0.0535(11) Uani 1 1 d . . . . .
 H00A H 0.315365 0.696263 1.067229 0.064 Uiso 1 1 calc R U . . .
 C00B C 0.5705(2) 0.7311(2) 0.8062(3) 0.0583(13) Uani 1 1 d . . . . .
 H00B H 0.557132 0.770154 0.824862 0.070 Uiso 1 1 calc R U . . .
 C00C C 0.5483(2) 0.6732(2) 0.8308(3) 0.0562(12) Uani 1 1 d . . . . .
 C00D C 0.2530(3) 0.7463(3) 1.1216(3) 0.0637(15) Uani 1 1 d . . . . .
 H00D H 0.234435 0.710369 1.142031 0.076 Uiso 1 1 calc R U . . .
 N00E N 0.1838(4) 0.8162(4) 1.1838(4) 0.085(3) Uani 1 3 d S T P . .
 C00F C 0.6316(3) 0.6743(3) 0.7269(3) 0.077(2) Uani 1 1 d . . . . .
 C00G C 0.2313(3) 0.8083(3) 1.1362(2) 0.0654(16) Uani 1 1 d . . . . .
 C00H C 0.3082(3) 0.8508(2) 1.0636(2) 0.0586(13) Uani 1 1 d . . . . .
 H00H H 0.327623 0.886738 1.044023 0.070 Uiso 1 1 calc R U . . .
 C00I C 0.6114(3) 0.7317(3) 0.7555(3) 0.0702(17) Uani 1 1 d . . . . .
 H00I H 0.626511 0.771250 0.739407 0.084 Uiso 1 1 calc R U . . .
 C00J C 0.2586(3) 0.8602(3) 1.1068(3) 0.0703(17) Uani 1 1 d . . . . .
 H00J H 0.243750 0.902058 1.115891 0.084 Uiso 1 1 calc DR U . . .
 C00K C 0.6096(4) 0.6171(3) 0.7513(4) 0.098(3) Uani 1 1 d . . . . .
 H00K H 0.621618 0.577885 0.732076 0.118 Uiso 1 1 calc R U . . .
 C00L C 0.5699(4) 0.6174(3) 0.8040(3) 0.083(2) Uani 1 1 d . . . . .
 H00L H 0.557146 0.577859 0.822185 0.100 Uiso 1 1 calc R U . . .
 O00M O 0.500000 0.500000 0.9501(6) 0.149(4) Uani 1 2 d S T P . .
 H00M H 0.519220 0.536300 0.944119 0.224 Uiso 0.5 1 d R U P . .
 I1 I 0.1528(9) 0.9840(15) 1.0654(19) 2.000 Uiso 1 1 d D U . . .
 C15 C 0.073(3) 0.927(3) 1.073(3) 0.499 Uiso 1 3 d DS U P . .
 H15 H 0.093004 0.901580 1.103290 0.599 Uiso 0.3333 1 d DR U P . .


_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
 O001 C006 1.266(6) . ?
 O002 C006 1.248(5) . ?
 O003 H003 0.8534 . ?
 O003 C008 1.292(6) . ?
 O004 C008 1.222(6) . ?
 N005 H00C 0.9101 . ?
 N005 H00E 0.9101 . ?
 N005 H00F 0.9100 . ?
 N005 H00G 0.9099 . ?
 C006 C009 1.498(5) . ?
 N007 C00F 1.418(4) 5 ?
 N007 C00F 1.418(4) . ?
 N007 C00F 1.418(4) 9 ?
 C008 C00C 1.489(5) . ?
 C009 C00A 1.386(6) . ?
 C009 C00H 1.381(7) . ?
 C00A H00A 0.9500 . ?
 C00A C00D 1.381(6) . ?
 C00B H00B 0.9500 . ?
 C00B C00C 1.398(6) . ?
 C00B C00I 1.365(6) . ?
 C00C C00L 1.374(7) . ?
 C00D H00D 0.9500 . ?
 C00D C00G 1.409(8) . ?
 N00E C00G 1.419(4) . ?
 N00E C00G 1.419(4) 6_467 ?
 N00E C00G 1.419(4) 12_676 ?
 C00F C00I 1.409(8) . ?
 C00F C00K 1.383(8) . ?
 C00G C00J 1.375(7) . ?
 C00H H00H 0.9500 . ?
 C00H C00J 1.392(6) . ?
 C00I H00I 0.9500 . ?
 C00J H00J 0.9500 . ?
 C00K H00K 0.9500 . ?
 C00K C00L 1.382(7) . ?
 C00L H00L 0.9500 . ?
 O00M H00M 0.8699 2_665 ?
 O00M H00M 0.8699 . ?
 I1 I1 2.82(7) 4_577 ?
 I1 C15 2.06(2) . ?
 I1 H15 2.04(5) 6_467 ?
 C15 H15 0.9197 12_676 ?
 C15 H15 0.9197 6_467 ?
 C15 H15 0.9197 . ?

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
 C008 O003 H003 119.3 . . ?
 H00C N005 H00E 109.5 . . ?
 H00C N005 H00F 109.5 . . ?
 H00C N005 H00G 109.5 . . ?
 H00E N005 H00F 109.5 . . ?
 H00E N005 H00G 109.4 . . ?
 H00F N005 H00G 109.5 . . ?
 O001 C006 C009 117.7(4) . . ?
 O002 C006 O001 124.8(4) . . ?
 O002 C006 C009 117.4(4) . . ?
 C00F N007 C00F 119.54(16) . 9 ?
 C00F N007 C00F 119.54(16) 9 5 ?
 C00F N007 C00F 119.54(16) . 5 ?
 O003 C008 C00C 114.1(4) . . ?
 O004 C008 O003 124.1(4) . . ?
 O004 C008 C00C 121.7(4) . . ?
 C00A C009 C006 120.8(4) . . ?
 C00H C009 C006 120.1(4) . . ?
 C00H C009 C00A 119.1(4) . . ?
 C009 C00A H00A 119.7 . . ?
 C00D C00A C009 120.5(4) . . ?
 C00D C00A H00A 119.7 . . ?
 C00C C00B H00B 119.9 . . ?
 C00I C00B H00B 119.9 . . ?
 C00I C00B C00C 120.3(4) . . ?
 C00B C00C C008 120.3(4) . . ?
 C00L C00C C008 121.1(4) . . ?
 C00L C00C C00B 118.6(4) . . ?
 C00A C00D H00D 120.1 . . ?
 C00A C00D C00G 119.8(4) . . ?
 C00G C00D H00D 120.1 . . ?
 C00G N00E C00G 119.57(13) . 6_467 ?
 C00G N00E C00G 119.58(13) 6_467 12_676 ?
 C00G N00E C00G 119.58(13) . 12_676 ?
 C00I C00F N007 120.8(6) . . ?
 C00K C00F N007 120.5(6) . . ?
 C00K C00F C00I 118.8(4) . . ?
 C00D C00G N00E 119.1(5) . . ?
 C00J C00G C00D 119.9(4) . . ?
 C00J C00G N00E 121.0(5) . . ?
 C009 C00H H00H 119.3 . . ?
 C009 C00H C00J 121.4(4) . . ?
 C00J C00H H00H 119.3 . . ?
 C00B C00I C00F 120.8(4) . . ?
 C00B C00I H00I 119.6 . . ?
 C00F C00I H00I 119.6 . . ?
 C00G C00J C00H 119.3(5) . . ?
 C00G C00J H00J 120.3 . . ?
 C00H C00J H00J 120.3 . . ?
 C00F C00K H00K 120.2 . . ?
 C00L C00K C00F 119.6(6) . . ?
 C00L C00K H00K 120.2 . . ?
 C00C C00L C00K 121.9(5) . . ?
 C00C C00L H00L 119.1 . . ?
 C00K C00L H00L 119.1 . . ?
 H00M O00M H00M 163.5 . 2_665 ?
 I1 I1 H15 121(3) 4_577 6_467 ?
 C15 I1 I1 102(3) . 4_577 ?
 C15 I1 H15 25.9(4) . 6_467 ?
 I1 C15 I1 119.3(10) 12_676 6_467 ?
 I1 C15 I1 119.3(10) 12_676 . ?
 I1 C15 I1 119.3(10) 6_467 . ?
 I1 C15 H15 88(3) . 12_676 ?
 I1 C15 H15 76(3) . 6_467 ?
 I1 C15 H15 76(3) 6_467 12_676 ?
 I1 C15 H15 88.3 6_467 . ?
 I1 C15 H15 91(3) 12_676 12_676 ?
 I1 C15 H15 88(3) 12_676 6_467 ?
 I1 C15 H15 91(3) 6_467 6_467 ?
 I1 C15 H15 75.8 12_676 . ?
 I1 C15 H15 91.4 . . ?
 H15 C15 H15 16.5 6_467 12_676 ?
 H15 C15 H15 16.5 . 6_467 ?
 H15 C15 H15 16.5 . 12_676 ?

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
 O001 C006 C009 C00A 13.1(7) . . . . ?
 O001 C006 C009 C00H -166.5(5) . . . . ?
 O002 C006 C009 C00A -165.4(5) . . . . ?
 O002 C006 C009 C00H 15.0(7) . . . . ?
 O003 C008 C00C C00B 9.1(8) . . . . ?
 O003 C008 C00C C00L -171.8(6) . . . . ?
 O004 C008 C00C C00B -169.9(6) . . . . ?
 O004 C008 C00C C00L 9.1(10) . . . . ?
 C006 C009 C00A C00D 179.4(5) . . . . ?
 C006 C009 C00H C00J 179.3(5) . . . . ?
 N007 C00F C00I C00B -178.9(8) . . . . ?
 N007 C00F C00K C00L 176.8(9) . . . . ?
 C008 C00C C00L C00K 176.8(8) . . . . ?
 C009 C00A C00D C00G 1.3(9) . . . . ?
 C009 C00H C00J C00G 1.3(10) . . . . ?
 C00A C009 C00H C00J -0.4(8) . . . . ?
 C00A C00D C00G N00E -176.8(6) . . . . ?
 C00A C00D C00G C00J -0.4(10) . . . . ?
 C00B C00C C00L C00K -4.1(12) . . . . ?
 C00C C00B C00I C00F 0.4(10) . . . . ?
 C00D C00G C00J C00H -1.0(10) . . . . ?
 N00E C00G C00J C00H 175.4(7) . . . . ?
 C00F N007 C00F C00I -31.5(17) 9 . . . ?
 C00F N007 C00F C00I 135.0(8) 5 . . . ?
 C00F N007 C00F C00K 150.0(9) 9 . . . ?
 C00F N007 C00F C00K -43.4(17) 5 . . . ?
 C00F C00K C00L C00C 4.0(14) . . . . ?
 C00G N00E C00G C00D 133.4(8) 12_676 . . . ?
 C00G N00E C00G C00D -33.6(14) 6_467 . . . ?
 C00G N00E C00G C00J -43.0(15) 12_676 . . . ?
 C00G N00E C00G C00J 150.0(7) 6_467 . . . ?
 C00H C009 C00A C00D -1.0(8) . . . . ?
 C00I C00B C00C C008 -179.1(6) . . . . ?
 C00I C00B C00C C00L 1.8(10) . . . . ?
 C00I C00F C00K C00L -1.7(13) . . . . ?
 C00K C00F C00I C00B -0.5(11) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT250_cu_tca_i6_0m
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PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....
RESPONSE: Because photoactive CHI3 that 
encapsulated within the unit cell became disordered.
Disordered singal of I atoms resluted in above alert.  
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# end Validation Reply Form
