# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_C6I2Cl4_C6ICl5_BAc
_database_code_depnum_ccdc_archive 'CCDC 2522595'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;University of Iowa
United States of America
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT077_C6I2Cl4_C6ICl5_BAc  
;
PROBLEM: Unit Cell Contains Non-integer Number of Atoms .     Please Check 
RESPONSE: Due to the partial substitution of 
          1,4-diiodo-2,3,5,6-tetrachlorobenzene by 
          1,2,3,4,5-pentachloro-6-iodobenzene.
;
_vrf_PLAT911_C6I2Cl4_C6ICl5_BAc  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         30 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

_audit_creation_date             2025-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
ryangroeneman19@webster.edu
daniel-unruh@uiowa.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Cl4.30 I1.70, 2(C7 H6 O2)'
_chemical_formula_sum            'C20 H12 Cl4.30 I1.70 O4'
_chemical_formula_weight         684.46
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.3509(2)
_cell_length_b                   6.4894(3)
_cell_length_c                   16.2659(6)
_cell_angle_alpha                100.7290(10)
_cell_angle_beta                 94.1290(10)
_cell_angle_gamma                98.9660(10)
_cell_volume                     545.19(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9509
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.345
_cell_measurement_theta_min      2.563
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.595
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2153
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0606 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.8196.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33268
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_min         2.563
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon 3'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2667
_reflns_number_total             2705
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS Inc, 2024)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (Bruker AXS Inc, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0056(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0121
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0059P)²+0.2815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0289
_refine_ls_wR_factor_ref         0.0290
_refine_special_details          
'The 1,4-diiodo-2,3,5,6-tetrachlorobenzene molecule is partially substituted by 1,2,3,4,5-pentachloro-6-iodobenzene. To help maintain a reasonable ADP value for Cl3, an EADP constraint between I1 and Cl3 was applied.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl3) = Uanis(I1)
3. Others
 Sof(Cl3)=1-FVAR(1)
 Sof(I1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C5(H5), C6(H6)
4.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.15225(4) 1.27225(3) 0.14440(2) 0.01660(4) Uani 0.8518(14) 1 d . . P . .
Cl1 Cl 0.79989(6) 0.66238(5) 0.05340(2) 0.01980(8) Uani 1 1 d . . . . .
Cl2 Cl 0.48787(6) 0.89885(5) 0.17922(2) 0.02124(8) Uani 1 1 d . . . . .
O1 O 0.21245(19) 0.21499(16) 0.48201(6) 0.0249(2) Uani 1 1 d . . . . .
H1 H 0.187974 0.112474 0.506969 0.037 Uiso 1 1 calc R U . . .
O2 O -0.18962(19) 0.07954(15) 0.42752(6) 0.0244(2) Uani 1 1 d . . . . .
C2 C 0.4924(2) 0.95551(18) 0.08014(7) 0.0151(2) Uani 1 1 d . . . . .
C1 C 0.6328(2) 0.84719(18) 0.02273(8) 0.0151(2) Uani 1 1 d . . . . .
C3 C 0.3585(2) 1.10915(18) 0.05790(7) 0.0145(2) Uani 1 1 d . . . . .
C7 C 0.0212(3) 0.7146(2) 0.29689(8) 0.0214(3) Uani 1 1 d . . . . .
H7 H 0.021503 0.826662 0.266725 0.026 Uiso 1 1 calc R U . . .
C8 C -0.1886(2) 0.5516(2) 0.28499(8) 0.0213(3) Uani 1 1 d . . . . .
H8 H -0.329809 0.551483 0.246091 0.026 Uiso 1 1 calc R U . . .
C9 C -0.1916(2) 0.3894(2) 0.32984(8) 0.0200(2) Uani 1 1 d . . . . .
H9 H -0.336041 0.279633 0.322537 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2303(2) 0.5501(2) 0.39696(8) 0.0195(2) Uani 1 1 d . . . . .
H5 H 0.373778 0.548394 0.434623 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2306(2) 0.7140(2) 0.35280(8) 0.0213(3) Uani 1 1 d . . . . .
H6 H 0.373369 0.825467 0.360760 0.026 Uiso 1 1 calc R U . . .
C4 C 0.0187(2) 0.3879(2) 0.38588(8) 0.0178(2) Uani 1 1 d . . . . .
C10 C 0.0114(2) 0.2156(2) 0.43456(8) 0.0191(2) Uani 1 1 d . . . . .
Cl3 Cl 0.1790(10) 1.2488(8) 0.1322(3) 0.01660(4) Uani 0.1482(14) 1 d . . P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01493(7) 0.01715(7) 0.01690(8) -0.00093(5) 0.00278(4) 0.00501(4)
Cl1 0.02119(15) 0.01779(14) 0.02275(15) 0.00585(11) 0.00037(11) 0.00922(11)
Cl2 0.02621(16) 0.02379(15) 0.01706(14) 0.00853(11) 0.00465(11) 0.00809(12)
O1 0.0222(5) 0.0247(5) 0.0278(5) 0.0074(4) -0.0029(4) 0.0044(4)
O2 0.0223(5) 0.0213(5) 0.0277(5) 0.0038(4) -0.0006(4) 0.0002(4)
C2 0.0150(5) 0.0148(5) 0.0152(5) 0.0037(4) 0.0008(4) 0.0012(4)
C1 0.0136(5) 0.0125(5) 0.0191(6) 0.0030(4) -0.0002(4) 0.0032(4)
C3 0.0128(5) 0.0129(5) 0.0170(5) 0.0005(4) 0.0019(4) 0.0021(4)
C7 0.0216(6) 0.0247(6) 0.0202(6) 0.0060(5) 0.0059(5) 0.0073(5)
C8 0.0177(6) 0.0265(6) 0.0199(6) 0.0028(5) 0.0004(5) 0.0071(5)
C9 0.0169(6) 0.0203(6) 0.0206(6) -0.0006(5) 0.0009(4) 0.0028(5)
C5 0.0159(5) 0.0248(6) 0.0171(6) 0.0023(5) 0.0014(4) 0.0041(5)
C6 0.0179(6) 0.0242(6) 0.0209(6) 0.0036(5) 0.0042(5) 0.0010(5)
C4 0.0178(6) 0.0195(6) 0.0157(5) 0.0000(4) 0.0030(4) 0.0049(4)
C10 0.0188(6) 0.0188(6) 0.0185(6) -0.0009(5) 0.0018(4) 0.0054(5)
Cl3 0.01493(7) 0.01715(7) 0.01690(8) -0.00093(5) 0.00278(4) 0.00501(4)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C3 2.0859(12) . ?
Cl1 C1 1.7259(12) . ?
Cl2 C2 1.7194(12) . ?
O1 H1 0.8400 . ?
O1 C10 1.2788(16) . ?
O2 C10 1.2642(16) . ?
C2 C1 1.3974(17) . ?
C2 C3 1.3992(16) . ?
C1 C3 1.3948(17) 2_675 ?
C3 Cl3 1.799(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.3925(19) . ?
C7 C6 1.3919(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3865(19) . ?
C9 H9 0.9500 . ?
C9 C4 1.3987(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3897(19) . ?
C5 C4 1.3965(18) . ?
C6 H6 0.9500 . ?
C4 C10 1.4832(18) . ?

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
C10 O1 H1 109.5 . . ?
C1 C2 Cl2 119.03(9) . . ?
C1 C2 C3 120.74(11) . . ?
C3 C2 Cl2 120.23(9) . . ?
C2 C1 Cl1 119.22(9) . . ?
C3 C1 Cl1 120.44(9) 2_675 . ?
C3 C1 C2 120.32(11) 2_675 . ?
C2 C3 I1 120.48(9) . . ?
C2 C3 Cl3 120.5(2) . . ?
C1 C3 I1 120.58(9) 2_675 . ?
C1 C3 C2 118.94(11) 2_675 . ?
C1 C3 Cl3 120.5(2) 2_675 . ?
Cl3 C3 I1 0.33(19) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.28(12) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.09(12) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C4 119.78(12) . . ?
C4 C9 H9 120.1 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 119.90(12) . . ?
C4 C5 H5 120.0 . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.89(12) . . ?
C5 C6 H6 120.1 . . ?
C9 C4 C10 119.27(12) . . ?
C5 C4 C9 120.04(12) . . ?
C5 C4 C10 120.67(11) . . ?
O1 C10 C4 117.06(11) . . ?
O2 C10 O1 123.81(12) . . ?
O2 C10 C4 119.13(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O2 0.84 1.78 2.6142(14) 169.1 2_556 yes

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
Cl2 C2 C1 Cl1 -0.69(14) . . . . ?
Cl2 C2 C1 C3 -179.54(9) . . . 2_675 ?
Cl2 C2 C3 I1 0.13(14) . . . . ?
Cl2 C2 C3 C1 179.54(9) . . . 2_675 ?
Cl2 C2 C3 Cl3 -0.2(2) . . . . ?
C1 C2 C3 I1 -179.38(9) . . . . ?
C1 C2 C3 C1 0.02(19) . . . 2_675 ?
C1 C2 C3 Cl3 -179.8(2) . . . . ?
C3 C2 C1 Cl1 178.82(9) . . . . ?
C3 C2 C1 C3 -0.02(19) . . . 2_675 ?
C7 C8 C9 C4 -1.21(19) . . . . ?
C8 C7 C6 C5 0.0(2) . . . . ?
C8 C9 C4 C5 0.41(19) . . . . ?
C8 C9 C4 C10 178.97(11) . . . . ?
C9 C4 C10 O1 176.77(11) . . . . ?
C9 C4 C10 O2 -3.50(18) . . . . ?
C5 C4 C10 O1 -4.67(18) . . . . ?
C5 C4 C10 O2 175.06(12) . . . . ?
C6 C7 C8 C9 1.0(2) . . . . ?
C6 C5 C4 C9 0.59(19) . . . . ?
C6 C5 C4 C10 -177.95(12) . . . . ?
C4 C5 C6 C7 -0.79(19) . . . . ?

_shelx_res_file                  
;
TITL gro25_23_a.res in P-1
    gro25_23.res
    created by SHELXL-2019/3 at 13:54:37 on 05-Sep-2025
REM Old TITL gro25_23 in P1 #1
REM SHELXT solution in P-1: R1 0.051, Rweak 0.009, Alpha 0.032
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C10 O2 Cl2 I
CELL 0.71073 5.3509 6.4894 16.2659 100.729 94.129 98.966
ZERR 1 0.0002 0.0003 0.0006 0.001 0.001 0.001
LATT 1
SFAC C H Cl I O
UNIT 20 12 4.3 1.7 4
EQIV $1 -X,-Y,1-Z
EADP Cl3 I1

L.S. 10
PLAN  10
SIZE 0.131 0.176 0.192
TEMP -173.15
CONF
HTAB O1 O2_$1
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\gro25_23.hkl">
REM </olex2.extras>

WGHT    0.005900    0.281500
EXTI    0.005642
FVAR       0.68117   0.85178
I1    4    0.152250    1.272245    0.144400    21.00000    0.01493    0.01715 =
         0.01690   -0.00093    0.00278    0.00501
CL1   3    0.799885    0.662384    0.053401    11.00000    0.02119    0.01779 =
         0.02275    0.00585    0.00037    0.00922
CL2   3    0.487873    0.898848    0.179218    11.00000    0.02621    0.02379 =
         0.01706    0.00853    0.00465    0.00809
O1    5    0.212449    0.214990    0.482010    11.00000    0.02220    0.02472 =
         0.02784    0.00743   -0.00287    0.00442
AFIX 147
H1    2    0.187974    0.112474    0.506969    11.00000   -1.50000
AFIX   0
O2    5   -0.189618    0.079542    0.427522    11.00000    0.02227    0.02125 =
         0.02773    0.00384   -0.00061    0.00021

C2    1    0.492351    0.955512    0.080142    11.00000    0.01504    0.01477 =
         0.01515    0.00365    0.00085    0.00116
C1    1    0.632845    0.847185    0.022731    11.00000    0.01363    0.01249 =
         0.01905    0.00300   -0.00025    0.00323
C3    1    0.358478    1.109150    0.057897    11.00000    0.01279    0.01288 =
         0.01699    0.00050    0.00192    0.00206
C7    1    0.021237    0.714581    0.296893    11.00000    0.02160    0.02466 =
         0.02019    0.00604    0.00594    0.00726
AFIX  43
H7    2    0.021503    0.826662    0.266725    11.00000   -1.20000
AFIX   0
C8    1   -0.188563    0.551571    0.284993    11.00000    0.01774    0.02650 =
         0.01986    0.00282    0.00041    0.00712
AFIX  43
H8    2   -0.329809    0.551483    0.246091    11.00000   -1.20000
AFIX   0
C9    1   -0.191592    0.389389    0.329844    11.00000    0.01693    0.02034 =
         0.02060   -0.00059    0.00092    0.00278
AFIX  43
H9    2   -0.336041    0.279633    0.322537    11.00000   -1.20000
AFIX   0
C5    1    0.230275    0.550102    0.396959    11.00000    0.01587    0.02481 =
         0.01711    0.00235    0.00142    0.00407
AFIX  43
H5    2    0.373778    0.548394    0.434623    11.00000   -1.20000
AFIX   0
C6    1    0.230557    0.714007    0.352801    11.00000    0.01789    0.02423 =
         0.02094    0.00362    0.00417    0.00097
AFIX  43
H6    2    0.373369    0.825467    0.360760    11.00000   -1.20000
AFIX   0
C4    1    0.018725    0.387907    0.385885    11.00000    0.01775    0.01947 =
         0.01568    0.00004    0.00302    0.00494
C10   1    0.011435    0.215564    0.434565    11.00000    0.01879    0.01884 =
         0.01847   -0.00092    0.00182    0.00536

CL3   3    0.178969    1.248794    0.132209   -21.00000    0.01493    0.01715 =
         0.01690   -0.00093    0.00278    0.00501
HKLF 4




REM  gro25_23_a.res in P-1
REM wR2 = 0.0290, GooF = S = 1.144, Restrained GooF = 1.144 for all data
REM R1 = 0.0121 for 2667 Fo > 4sig(Fo) and 0.0124 for all 2705 data
REM 142 parameters refined using 0 restraints

END

WGHT      0.0059      0.2815

REM Highest difference peak  0.390,  deepest hole -0.285,  1-sigma level  0.053
Q1    1   0.0310  0.2951  0.4015  11.00000  0.05    0.39
Q2    1   0.3686  1.1340  0.0191  11.00000  0.05    0.38
Q3    1   0.1793  1.1833  0.1595  11.00000  0.05    0.35
Q4    1   0.1264  0.6929  0.3232  11.00000  0.05    0.34
Q5    1   0.1053  0.4815  0.3984  11.00000  0.05    0.33
Q6    1  -0.1858 -0.0002  0.4564  11.00000  0.05    0.33
Q7    1   0.5347  0.8811  0.0463  11.00000  0.05    0.33
Q8    1  -0.0548  0.6082  0.2823  11.00000  0.05    0.31
Q9    1   0.5873  0.9188  0.0524  11.00000  0.05    0.31
Q10   1  -0.0772  0.3898  0.3548  11.00000  0.05    0.29
;
_shelx_res_checksum              59674
_olex2_exptl_crystal_mounting_method 'MiTeGen 100 micron MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_C6I2Cl4_BAm
_database_code_depnum_ccdc_archive 'CCDC 2522596'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;University of Iowa
United States of America
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_C6I2Cl4_BAm         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: These reflections were omitted during the integration and 
          absorption correction steps.
;
# end Validation Reply Form

_audit_creation_date             2025-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
ryangroeneman19@webster.edu
daniel-unruh@uiowa.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Cl4 I2, 2(C7 H7 N O)'
_chemical_formula_sum            'C20 H14 Cl4 I2 N2 O2'
_chemical_formula_weight         709.93
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.0898(2)
_cell_length_b                   6.9260(3)
_cell_length_c                   16.2552(6)
_cell_angle_alpha                99.9320(10)
_cell_angle_beta                 93.0920(10)
_cell_angle_gamma                96.8120(10)
_cell_volume                     558.83(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.305
_cell_measurement_theta_min      3.051
_shelx_estimated_absorpt_T_max   0.596
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    3.313
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0617 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9089.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.174
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33349
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon 3'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2728
_reflns_number_total             2776
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.42 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.42 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0061(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0133
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0067P)²+0.4049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0309
_refine_ls_wR_factor_ref         0.0312
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
;
_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
I1 I 0.62373(2) 0.26696(2) 0.64206(2) 0.01700(4) Uani 1 1 d . . . . .
Cl1 Cl 0.70893(7) 0.33451(5) 0.44541(2) 0.01885(7) Uani 1 1 d . . . . .
Cl2 Cl 0.95140(7) -0.10479(6) 0.67759(2) 0.01978(8) Uani 1 1 d . . . . .
C1 C 0.8461(3) 0.1063(2) 0.55669(9) 0.0134(3) Uani 1 1 d . . . . .
C2 C 0.8718(3) 0.1518(2) 0.47683(9) 0.0139(3) Uani 1 1 d . . . . .
C3 C 0.9753(3) -0.0463(2) 0.57939(9) 0.0142(3) Uani 1 1 d . . . . .
O1 O 0.7223(2) 0.17410(16) 0.95004(7) 0.0195(2) Uani 1 1 d . . . . .
N1 N 0.2746(2) 0.10742(19) 0.93436(8) 0.0163(2) Uani 1 1 d . . . . .
H1A H 0.282(4) 0.020(3) 0.9648(13) 0.020 Uiso 1 1 d . U . . .
H1B H 0.124(4) 0.149(3) 0.9267(12) 0.020 Uiso 1 1 d . U . . .
C4 C 0.4895(3) 0.3825(2) 0.87846(9) 0.0136(3) Uani 1 1 d . . . . .
C5 C 0.2767(3) 0.3883(2) 0.82122(9) 0.0154(3) Uani 1 1 d . . . . .
H5 H 0.134551 0.283138 0.810383 0.018 Uiso 1 1 calc R U . . .
C6 C 0.2736(3) 0.5486(2) 0.78013(9) 0.0176(3) Uani 1 1 d . . . . .
H6 H 0.130225 0.551668 0.740635 0.021 Uiso 1 1 calc R U . . .
C7 C 0.4792(3) 0.7043(2) 0.79663(9) 0.0180(3) Uani 1 1 d . . . . .
H7 H 0.474552 0.814656 0.769306 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6918(3) 0.6983(2) 0.85315(10) 0.0181(3) Uani 1 1 d . . . . .
H8 H 0.832889 0.804268 0.864185 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6980(3) 0.5372(2) 0.89356(9) 0.0160(3) Uani 1 1 d . . . . .
H9 H 0.844667 0.532650 0.931550 0.019 Uiso 1 1 calc R U . . .
C10 C 0.5037(3) 0.2129(2) 0.92389(9) 0.0140(3) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01425(5) 0.01929(6) 0.01667(6) -0.00112(3) 0.00223(3) 0.00486(3)
Cl1 0.02044(16) 0.01785(16) 0.02069(16) 0.00621(13) 0.00072(13) 0.00883(13)
Cl2 0.02309(17) 0.02401(17) 0.01527(16) 0.00841(13) 0.00447(13) 0.00691(14)
C1 0.0111(6) 0.0136(6) 0.0150(6) 0.0008(5) 0.0018(5) 0.0020(5)
C2 0.0127(6) 0.0127(6) 0.0165(6) 0.0029(5) -0.0006(5) 0.0027(5)
C3 0.0133(6) 0.0163(6) 0.0134(6) 0.0040(5) 0.0007(5) 0.0012(5)
O1 0.0124(5) 0.0219(5) 0.0271(6) 0.0109(4) 0.0020(4) 0.0049(4)
N1 0.0126(6) 0.0171(6) 0.0218(6) 0.0086(5) 0.0023(5) 0.0040(5)
C4 0.0131(6) 0.0152(6) 0.0137(6) 0.0028(5) 0.0039(5) 0.0049(5)
C5 0.0132(6) 0.0166(6) 0.0164(6) 0.0024(5) 0.0021(5) 0.0027(5)
C6 0.0152(6) 0.0228(7) 0.0163(6) 0.0057(5) 0.0013(5) 0.0053(5)
C7 0.0192(7) 0.0172(7) 0.0200(7) 0.0066(5) 0.0061(6) 0.0052(5)
C8 0.0173(7) 0.0157(7) 0.0208(7) 0.0028(5) 0.0037(5) 0.0003(5)
C9 0.0136(6) 0.0179(7) 0.0162(6) 0.0021(5) 0.0015(5) 0.0028(5)
C10 0.0127(6) 0.0144(6) 0.0155(6) 0.0023(5) 0.0027(5) 0.0035(5)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C1 2.0932(14) . ?
Cl1 C2 1.7249(14) . ?
Cl2 C3 1.7203(14) . ?
C1 C2 1.3968(19) . ?
C1 C3 1.3994(19) . ?
C2 C3 1.399(2) 2_756 ?
O1 C10 1.2450(17) . ?
N1 H1A 0.85(2) . ?
N1 H1B 0.86(2) . ?
N1 C10 1.3356(19) . ?
C4 C5 1.3983(19) . ?
C4 C9 1.395(2) . ?
C4 C10 1.4977(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(2) . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 I1 120.60(10) . . ?
C2 C1 C3 119.01(13) . . ?
C3 C1 I1 120.39(10) . . ?
C1 C2 Cl1 120.48(11) . . ?
C1 C2 C3 120.33(13) . 2_756 ?
C3 C2 Cl1 119.17(11) 2_756 . ?
C1 C3 Cl2 120.33(11) . . ?
C2 C3 Cl2 119.00(11) 2_756 . ?
C2 C3 C1 120.66(13) 2_756 . ?
H1A N1 H1B 117.7(19) . . ?
C10 N1 H1A 117.0(13) . . ?
C10 N1 H1B 121.9(13) . . ?
C5 C4 C10 122.05(13) . . ?
C9 C4 C5 119.58(13) . . ?
C9 C4 C10 118.36(12) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.89(13) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.28(13) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.94(14) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.06(14) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.22(13) . . ?
C8 C9 H9 119.9 . . ?
O1 C10 N1 122.41(13) . . ?
O1 C10 C4 120.32(13) . . ?
N1 C10 C4 117.27(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C1 C2 Cl1 -2.78(16) . . . . ?
I1 C1 C2 C3 178.81(10) . . . 2_756 ?
I1 C1 C3 Cl2 0.39(16) . . . . ?
I1 C1 C3 C2 -178.81(10) . . . 2_756 ?
C2 C1 C3 Cl2 179.28(10) . . . . ?
C2 C1 C3 C2 0.1(2) . . . 2_756 ?
C3 C1 C2 Cl1 178.34(10) . . . . ?
C3 C1 C2 C3 -0.1(2) . . . 2_756 ?
C4 C5 C6 C7 -0.9(2) . . . . ?
C5 C4 C9 C8 1.3(2) . . . . ?
C5 C4 C10 O1 154.57(14) . . . . ?
C5 C4 C10 N1 -25.2(2) . . . . ?
C5 C6 C7 C8 1.3(2) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C7 C8 C9 C4 -0.9(2) . . . . ?
C9 C4 C5 C6 -0.4(2) . . . . ?
C9 C4 C10 O1 -24.6(2) . . . . ?
C9 C4 C10 N1 155.61(13) . . . . ?
C10 C4 C5 C6 -179.56(13) . . . . ?
C10 C4 C9 C8 -179.51(13) . . . . ?

_shelx_res_file                  
;
TITL gro25_35_a.res in P-1
    gro25_35.res
    created by SHELXL-2019/3 at 13:18:50 on 23-Dec-2025
REM Old TITL gro25_35 in P-1
REM SHELXT solution in P-1: R1 0.056, Rweak 0.009, Alpha 0.031
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C10 N O Cl2 I
CELL 0.71073 5.0898 6.926 16.2552 99.932 93.092 96.812
ZERR 1 0.0002 0.0003 0.0006 0.001 0.001 0.001
LATT 1
SFAC C H Cl I N O
UNIT 20 14 4 2 2 2

L.S. 10
PLAN  1
SIZE 0.174 0.275 0.275
TEMP -173.15
CONF
BOND
list 4
fmap 2 53
MORE -1
ACTA
BOND $H
OMIT 2 -2 3
REM <olex2.extras>
REM <HklSrc "%.\\gro25_35.hkl">
REM </olex2.extras>

WGHT    0.006700    0.404900
EXTI    0.006068
FVAR       0.60681
I1    4    0.623725    0.266965    0.642065    11.00000    0.01425    0.01929 =
         0.01667   -0.00112    0.00223    0.00486
CL1   3    0.708928    0.334510    0.445412    11.00000    0.02044    0.01785 =
         0.02069    0.00621    0.00072    0.00883
CL2   3    0.951399   -0.104791    0.677588    11.00000    0.02309    0.02401 =
         0.01527    0.00841    0.00447    0.00691
C1    1    0.846133    0.106271    0.556689    11.00000    0.01107    0.01357 =
         0.01496    0.00079    0.00181    0.00201
C2    1    0.871761    0.151806    0.476834    11.00000    0.01267    0.01269 =
         0.01649    0.00292   -0.00057    0.00274
C3    1    0.975331   -0.046303    0.579387    11.00000    0.01332    0.01625 =
         0.01342    0.00405    0.00073    0.00120
O1    6    0.722272    0.174104    0.950036    11.00000    0.01240    0.02191 =
         0.02715    0.01090    0.00199    0.00490
N1    5    0.274632    0.107418    0.934357    11.00000    0.01257    0.01707 =
         0.02184    0.00861    0.00227    0.00400
H1A   2    0.281775    0.019632    0.964763    11.00000   -1.20000
H1B   2    0.124157    0.149439    0.926690    11.00000   -1.20000
C4    1    0.489493    0.382453    0.878463    11.00000    0.01306    0.01517 =
         0.01370    0.00278    0.00389    0.00490
C5    1    0.276717    0.388350    0.821216    11.00000    0.01315    0.01665 =
         0.01643    0.00238    0.00213    0.00273
AFIX  43
H5    2    0.134551    0.283138    0.810383    11.00000   -1.20000
AFIX   0
C6    1    0.273560    0.548639    0.780126    11.00000    0.01522    0.02282 =
         0.01634    0.00575    0.00127    0.00534
AFIX  43
H6    2    0.130225    0.551668    0.740635    11.00000   -1.20000
AFIX   0
C7    1    0.479225    0.704280    0.796628    11.00000    0.01918    0.01717 =
         0.01997    0.00662    0.00612    0.00515
AFIX  43
H7    2    0.474552    0.814656    0.769306    11.00000   -1.20000
AFIX   0
C8    1    0.691764    0.698291    0.853146    11.00000    0.01733    0.01569 =
         0.02085    0.00285    0.00365    0.00035
AFIX  43
H8    2    0.832889    0.804268    0.864185    11.00000   -1.20000
AFIX   0
C9    1    0.697987    0.537247    0.893556    11.00000    0.01364    0.01792 =
         0.01620    0.00212    0.00147    0.00282
AFIX  43
H9    2    0.844667    0.532650    0.931550    11.00000   -1.20000
AFIX   0
C10   1    0.503674    0.212906    0.923895    11.00000    0.01273    0.01438 =
         0.01545    0.00230    0.00272    0.00350
HKLF 4




REM  gro25_35_a.res in P-1
REM wR2 = 0.0312, GooF = S = 1.079, Restrained GooF = 1.079 for all data
REM R1 = 0.0133 for 2728 Fo > 4sig(Fo) and 0.0137 for all 2776 data
REM 143 parameters refined using 0 restraints

END

WGHT      0.0067      0.4049

REM Highest difference peak  0.420,  deepest hole -0.325,  1-sigma level  0.065
Q1    1   0.4951  0.2952  0.9001  11.00000  0.05    0.42
;
_shelx_res_checksum              31565
_olex2_exptl_crystal_mounting_method 'MiTeGen 100 micron MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_C6I2Cl4_C6ICl5_BAm
_database_code_depnum_ccdc_archive 'CCDC 2522597'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;University of Iowa
United States of America
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT077_C6I2Cl4_C6ICl5_BAm  
;
PROBLEM: Unit-Cell Contains Non-integer Number of Atoms .     Please Check 
RESPONSE: Due to the partial substitution of C6ICl5 for C6I2Cl4 in the 
          structure.
;
_vrf_PLAT911_C6I2Cl4_C6ICl5_BAm  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         21 Report
RESPONSE: These reflections were omitted during the integration and 
          absorption correction steps.
;
_vrf_PLAT913_C6I2Cl4_C6ICl5_BAm  
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          7 Note  
RESPONSE: Due to these reflections topping the detector during the data
          collection.
;
# end Validation Reply Form

_audit_creation_date             2025-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
ryangroeneman19@webster.edu
daniel-unruh@uiowa.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Cl4.37 I1.63, 2(C7 H7 N O)'
_chemical_formula_sum            'C20 H14 Cl4.37 I1.63 N2 O2'
_chemical_formula_weight         676.09
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.0831(10)
_cell_length_b                   6.9377(11)
_cell_length_c                   16.190(5)
_cell_angle_alpha                100.350(9)
_cell_angle_beta                 93.108(14)
_cell_angle_gamma                96.628(7)
_cell_volume                     556.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.332
_cell_measurement_theta_min      2.566
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    2.860
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0652 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.8656.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             325
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37712
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_min         2.565
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon 3'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2699
_reflns_number_total             2755
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.42 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.42 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0144
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0105P)²+0.3427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0335
_refine_special_details          
'In this structure, the C6I2Cl4 molecule is partially replaced with a C6ICl5 molecule. To help maintain reasonable ADP vaues for the minor chlorine site (Cl3), an EADP constraint was applied.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl3) = Uanis(I1)
3. Others
 Sof(Cl3)=1-FVAR(1)
 Sof(I1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
4.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.12070(5) 0.76467(4) 0.64198(2) 0.01844(5) Uani 0.8151(15) 1 d . . P . .
Cl1 Cl 0.44700(7) 0.39343(5) 0.67755(2) 0.02338(9) Uani 1 1 d . . . . .
Cl2 Cl 0.79161(7) 0.16535(5) 0.55380(2) 0.02229(9) Uani 1 1 d . . . . .
C1 C 0.3446(3) 0.60530(19) 0.55688(8) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.4734(3) 0.4530(2) 0.57931(9) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.6283(3) 0.34816(19) 0.52286(9) 0.0167(3) Uani 1 1 d . . . . .
O1 O 0.22131(19) 0.67256(15) 0.94946(7) 0.0213(2) Uani 1 1 d . . . . .
N1 N -0.2269(2) 0.60564(17) 0.93391(8) 0.0181(2) Uani 1 1 d . . . . .
H1A H -0.225935 0.505102 0.960176 0.022 Uiso 1 1 calc R U . . .
H1B H -0.378425 0.636825 0.914635 0.022 Uiso 1 1 calc R U . . .
C4 C -0.0130(3) 0.87951(19) 0.87780(8) 0.0153(2) Uani 1 1 d . . . . .
C5 C 0.1946(3) 1.0342(2) 0.89324(9) 0.0175(3) Uani 1 1 d . . . . .
H5 H 0.341551 1.030191 0.931464 0.021 Uiso 1 1 calc R U . . .
C6 C 0.1872(3) 1.1948(2) 0.85275(9) 0.0207(3) Uani 1 1 d . . . . .
H6 H 0.327655 1.301057 0.864001 0.025 Uiso 1 1 calc R U . . .
C7 C -0.0258(3) 1.1995(2) 0.79590(9) 0.0213(3) Uani 1 1 d . . . . .
H7 H -0.031221 1.309286 0.768525 0.026 Uiso 1 1 calc R U . . .
C8 C -0.2308(3) 1.0438(2) 0.77903(9) 0.0208(3) Uani 1 1 d . . . . .
H8 H -0.374330 1.046154 0.739250 0.025 Uiso 1 1 calc R U . . .
C9 C -0.2265(3) 0.8844(2) 0.82028(9) 0.0182(3) Uani 1 1 d . . . . .
H9 H -0.368297 0.779195 0.809378 0.022 Uiso 1 1 calc R U . . .
C10 C 0.0020(3) 0.71102(19) 0.92330(8) 0.0157(2) Uani 1 1 d . . . . .
Cl3 Cl 0.1456(10) 0.7385(8) 0.6314(3) 0.01844(5) Uani 0.1849(15) 1 d . . P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01528(8) 0.02102(10) 0.01793(10) -0.00086(6) 0.00186(5) 0.00456(5)
Cl1 0.02597(18) 0.02815(18) 0.01906(17) 0.01058(13) 0.00337(13) 0.00578(13)
Cl2 0.02293(17) 0.02018(16) 0.02597(18) 0.00757(13) -0.00121(13) 0.00830(12)
C1 0.0139(6) 0.0165(6) 0.0182(6) 0.0013(5) 0.0008(5) 0.0016(5)
C2 0.0152(6) 0.0185(6) 0.0168(6) 0.0050(5) 0.0003(5) 0.0002(5)
C3 0.0142(6) 0.0150(6) 0.0208(6) 0.0043(5) -0.0020(5) 0.0020(5)
O1 0.0129(4) 0.0242(5) 0.0302(5) 0.0123(4) 0.0024(4) 0.0049(4)
N1 0.0127(5) 0.0192(5) 0.0243(6) 0.0088(5) 0.0017(4) 0.0030(4)
C4 0.0141(6) 0.0167(6) 0.0162(6) 0.0040(5) 0.0039(5) 0.0043(5)
C5 0.0156(6) 0.0195(6) 0.0176(6) 0.0032(5) 0.0015(5) 0.0029(5)
C6 0.0198(7) 0.0177(6) 0.0243(7) 0.0041(5) 0.0043(5) 0.0001(5)
C7 0.0236(7) 0.0209(7) 0.0230(7) 0.0096(5) 0.0076(5) 0.0074(5)
C8 0.0184(6) 0.0268(7) 0.0198(7) 0.0090(5) 0.0014(5) 0.0068(5)
C9 0.0149(6) 0.0201(6) 0.0197(6) 0.0042(5) 0.0014(5) 0.0017(5)
C10 0.0145(6) 0.0157(6) 0.0177(6) 0.0035(5) 0.0025(5) 0.0041(5)
Cl3 0.01528(8) 0.02102(10) 0.01793(10) -0.00086(6) 0.00186(5) 0.00456(5)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C1 2.0806(14) . ?
Cl1 C2 1.7219(15) . ?
Cl2 C3 1.7247(14) . ?
C1 C2 1.3958(19) . ?
C1 C3 1.3959(19) 2_666 ?
C1 Cl3 1.811(4) . ?
C2 C3 1.3987(19) . ?
O1 C10 1.2454(16) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C10 1.3373(18) . ?
C4 C5 1.3933(19) . ?
C4 C9 1.3987(19) . ?
C4 C10 1.4962(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3937(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.3924(19) . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 I1 120.46(10) . . ?
C2 C1 C3 119.20(12) . 2_666 ?
C2 C1 Cl3 119.6(2) . . ?
C3 C1 I1 120.33(10) 2_666 . ?
C3 C1 Cl3 121.2(2) 2_666 . ?
Cl3 C1 I1 1.37(19) . . ?
C1 C2 Cl1 120.41(11) . . ?
C1 C2 C3 120.61(12) . . ?
C3 C2 Cl1 118.98(10) . . ?
C1 C3 Cl2 120.49(11) 2_666 . ?
C1 C3 C2 120.19(12) 2_666 . ?
C2 C3 Cl2 119.30(11) . . ?
H1A N1 H1B 120.0 . . ?
C10 N1 H1A 120.0 . . ?
C10 N1 H1B 120.0 . . ?
C5 C4 C9 119.67(12) . . ?
C5 C4 C10 118.34(12) . . ?
C9 C4 C10 121.98(12) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.16(13) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.97(13) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.12(13) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.15(13) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 119.91(13) . . ?
C8 C9 H9 120.0 . . ?
O1 C10 N1 122.33(12) . . ?
O1 C10 C4 120.28(12) . . ?
N1 C10 C4 117.39(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C1 C2 Cl1 0.46(16) . . . . ?
I1 C1 C2 C3 -178.73(10) . . . . ?
Cl1 C2 C3 Cl2 -0.92(16) . . . . ?
Cl1 C2 C3 C1 -179.34(10) . . . 2_666 ?
C1 C2 C3 Cl2 178.28(10) . . . . ?
C1 C2 C3 C1 -0.1(2) . . . 2_666 ?
C3 C1 C2 Cl1 179.32(10) 2_666 . . . ?
C3 C1 C2 C3 0.1(2) 2_666 . . . ?
C4 C5 C6 C7 -0.9(2) . . . . ?
C5 C4 C9 C8 -0.2(2) . . . . ?
C5 C4 C10 O1 -24.88(19) . . . . ?
C5 C4 C10 N1 155.38(12) . . . . ?
C5 C6 C7 C8 -0.3(2) . . . . ?
C6 C7 C8 C9 1.3(2) . . . . ?
C7 C8 C9 C4 -1.1(2) . . . . ?
C9 C4 C5 C6 1.2(2) . . . . ?
C9 C4 C10 O1 154.50(13) . . . . ?
C9 C4 C10 N1 -25.23(19) . . . . ?
C10 C4 C5 C6 -179.41(12) . . . . ?
C10 C4 C9 C8 -179.57(12) . . . . ?
Cl3 C1 C2 Cl1 -0.8(3) . . . . ?
Cl3 C1 C2 C3 -179.9(2) . . . . ?

_shelx_res_file                  
;
TITL gro25_34_a.res in P-1
    gro25_34.res
    created by SHELXL-2019/3 at 12:36:52 on 19-Dec-2025
REM Old TITL gro25_34 in P1
REM SHELXT solution in P-1: R1 0.062, Rweak 0.009, Alpha 0.036
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C11 O Cl2 I
CELL 0.71073 5.0831 6.9377 16.1895 100.35 93.108 96.628
ZERR 1 0.001 0.0011 0.0045 0.009 0.014 0.007
LATT 1
SFAC C H Cl I N O
UNIT 20 14 4.37 1.63 2 2
EADP Cl3 I1

L.S. 10
PLAN  1
SIZE 0.126 0.143 0.267
TEMP -173.15
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
OMIT 2 -2 3
REM <olex2.extras>
REM <HklSrc "%.\\gro25_34.hkl">
REM </olex2.extras>

WGHT    0.010500    0.342700
FVAR       0.30673   0.81505
I1    4    0.120704    0.764666    0.641981    21.00000    0.01528    0.02102 =
         0.01793   -0.00086    0.00186    0.00456
CL1   3    0.447002    0.393426    0.677554    11.00000    0.02597    0.02815 =
         0.01906    0.01058    0.00337    0.00578
CL2   3    0.791615    0.165347    0.553802    11.00000    0.02293    0.02018 =
         0.02597    0.00757   -0.00121    0.00830
C1    1    0.344596    0.605295    0.556883    11.00000    0.01393    0.01652 =
         0.01820    0.00135    0.00079    0.00160
C2    1    0.473357    0.453002    0.579313    11.00000    0.01517    0.01846 =
         0.01680    0.00502    0.00025    0.00016
C3    1    0.628318    0.348155    0.522859    11.00000    0.01417    0.01499 =
         0.02083    0.00428   -0.00197    0.00197
O1    6    0.221310    0.672558    0.949456    11.00000    0.01289    0.02417 =
         0.03018    0.01231    0.00240    0.00488
N1    5   -0.226865    0.605638    0.933913    11.00000    0.01269    0.01923 =
         0.02433    0.00879    0.00166    0.00303
AFIX  93
H1A   2   -0.225935    0.505102    0.960176    11.00000   -1.20000
H1B   2   -0.378425    0.636825    0.914635    11.00000   -1.20000
AFIX   0
C4    1   -0.012981    0.879512    0.877803    11.00000    0.01411    0.01675 =
         0.01620    0.00396    0.00387    0.00433
C5    1    0.194601    1.034204    0.893242    11.00000    0.01563    0.01948 =
         0.01759    0.00325    0.00155    0.00289
AFIX  43
H5    2    0.341551    1.030191    0.931464    11.00000   -1.20000
AFIX   0
C6    1    0.187176    1.194815    0.852746    11.00000    0.01984    0.01771 =
         0.02430    0.00412    0.00435    0.00014
AFIX  43
H6    2    0.327655    1.301057    0.864001    11.00000   -1.20000
AFIX   0
C7    1   -0.025800    1.199470    0.795902    11.00000    0.02362    0.02094 =
         0.02305    0.00956    0.00758    0.00740
AFIX  43
H7    2   -0.031221    1.309286    0.768525    11.00000   -1.20000
AFIX   0
C8    1   -0.230831    1.043832    0.779026    11.00000    0.01843    0.02677 =
         0.01976    0.00903    0.00140    0.00685
AFIX  43
H8    2   -0.374330    1.046154    0.739250    11.00000   -1.20000
AFIX   0
C9    1   -0.226464    0.884448    0.820283    11.00000    0.01490    0.02013 =
         0.01968    0.00424    0.00139    0.00172
AFIX  43
H9    2   -0.368297    0.779195    0.809378    11.00000   -1.20000
AFIX   0
C10   1    0.002034    0.711022    0.923299    11.00000    0.01454    0.01574 =
         0.01766    0.00350    0.00248    0.00409

CL3   3    0.145586    0.738488    0.631384   -21.00000    0.01528    0.02102 =
         0.01793   -0.00086    0.00186    0.00456
HKLF 4




REM  gro25_34_a.res in P-1
REM wR2 = 0.0335, GooF = S = 1.096, Restrained GooF = 1.096 for all data
REM R1 = 0.0144 for 2699 Fo > 4sig(Fo) and 0.0149 for all 2755 data
REM 140 parameters refined using 0 restraints

END

WGHT      0.0105      0.3427

REM Highest difference peak  0.419,  deepest hole -0.419,  1-sigma level  0.056
Q1    1  -0.0046  0.7989  0.8995  11.00000  0.05    0.42
;
_shelx_res_checksum              2540
_olex2_exptl_crystal_mounting_method 'MiTeGen 100 micron MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'
