# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_C6I2Cl4_2benz
_database_code_depnum_ccdc_archive 'CCDC 2452473'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;University of Iowa
United States of America
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_C6I2Cl4_2benz       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

# end Validation Reply Form
_audit_creation_date             2025-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_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 H6 O2)'
_chemical_formula_sum            'C20 H12 Cl4 I2 O4'
_chemical_formula_weight         711.90
_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'
O O 0.0106 0.0060 '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'

_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                   5.4271(3)
_cell_length_b                   6.5120(4)
_cell_length_c                   16.5542(10)
_cell_angle_alpha                99.824(2)
_cell_angle_beta                 94.165(2)
_cell_angle_gamma                99.031(2)
_cell_volume                     566.34(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3667
_cell_measurement_temperature    290.00
_cell_measurement_theta_max      27.783
_cell_measurement_theta_min      2.509
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0921 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.8377.
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    2.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25254
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_min         2.510
_diffrn_ambient_temperature      290.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                2550
_reflns_number_total             2832
_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         0.455
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.074
_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)+(0.0142P)²+0.3036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0482
_refine_special_details          
'The occupancies hydrogen atoms bound to O1 and O2 were constrained to 0.5, since there was no clear indication of which oxygen atom was protonated.'
_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. Others
 Fixed Sof: H1(0.5) H2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_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 0.16998(3) 0.77539(2) 0.14338(2) 0.04837(7) Uani 1 1 d . . . . .
Cl1 Cl 0.50786(13) 0.40707(11) 0.17797(4) 0.05480(15) Uani 1 1 d . . . . .
Cl2 Cl 0.80199(12) 0.16707(9) 0.05312(4) 0.05192(15) Uani 1 1 d . . . . .
C1 C 0.3666(4) 0.6102(3) 0.05766(13) 0.0341(4) Uani 1 1 d . . . . .
C2 C 0.5009(4) 0.4590(3) 0.07946(13) 0.0355(4) Uani 1 1 d . . . . .
C3 C 0.6341(4) 0.3500(3) 0.02263(13) 0.0347(4) Uani 1 1 d . . . . .
O1 O -0.1827(4) 0.5827(3) 0.42707(13) 0.0615(5) Uani 1 1 d . . . . .
H1 H -0.163570 0.493605 0.455405 0.092 Uiso 0.5 1 calc R U P . .
O2 O 0.2089(4) 0.7137(3) 0.48265(13) 0.0630(5) Uani 1 1 d . . . . .
H2 H 0.181639 0.613553 0.506697 0.094 Uiso 0.5 1 calc R U P . .
C4 C 0.0267(4) 0.8887(4) 0.38616(14) 0.0431(5) Uani 1 1 d . . . . .
C5 C -0.1763(5) 0.8939(4) 0.33038(15) 0.0493(5) Uani 1 1 d . . . . .
H5 H -0.316959 0.788131 0.323088 0.059 Uiso 1 1 calc R U . . .
C6 C -0.1693(5) 1.0547(5) 0.28609(17) 0.0548(6) Uani 1 1 d . . . . .
H6 H -0.304436 1.056621 0.248499 0.066 Uiso 1 1 calc R U . . .
C7 C 0.0378(5) 1.2132(5) 0.29726(17) 0.0549(6) Uani 1 1 d . . . . .
H7 H 0.041105 1.322573 0.267635 0.066 Uiso 1 1 calc R U . . .
C8 C 0.2392(5) 1.2097(5) 0.35211(17) 0.0575(6) Uani 1 1 d . . . . .
H8 H 0.378485 1.316764 0.359423 0.069 Uiso 1 1 calc R U . . .
C9 C 0.2354(5) 1.0481(4) 0.39631(15) 0.0506(6) Uani 1 1 d . . . . .
H9 H 0.372730 1.045749 0.432960 0.061 Uiso 1 1 calc R U . . .
C10 C 0.0162(4) 0.7166(4) 0.43481(15) 0.0470(5) 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 0.04399(9) 0.04941(10) 0.05030(10) -0.00364(6) 0.00964(6) 0.01556(6)
Cl1 0.0686(4) 0.0606(4) 0.0437(3) 0.0199(3) 0.0124(3) 0.0225(3)
Cl2 0.0564(3) 0.0469(3) 0.0594(4) 0.0139(3) 0.0019(3) 0.0271(3)
C1 0.0295(9) 0.0309(9) 0.0398(10) 0.0010(8) 0.0030(8) 0.0055(7)
C2 0.0343(10) 0.0343(10) 0.0377(10) 0.0067(8) 0.0029(8) 0.0051(8)
C3 0.0318(9) 0.0291(9) 0.0435(11) 0.0068(8) -0.0003(8) 0.0083(7)
O1 0.0531(11) 0.0560(11) 0.0712(13) 0.0133(9) -0.0084(9) 0.0013(9)
O2 0.0500(10) 0.0652(12) 0.0718(13) 0.0179(10) -0.0120(9) 0.0068(9)
C4 0.0406(11) 0.0483(12) 0.0388(11) -0.0023(9) 0.0053(9) 0.0129(9)
C5 0.0416(12) 0.0531(14) 0.0496(13) 0.0001(11) -0.0025(10) 0.0103(10)
C6 0.0473(14) 0.0656(16) 0.0521(15) 0.0076(12) -0.0013(11) 0.0177(12)
C7 0.0534(14) 0.0641(16) 0.0518(14) 0.0144(12) 0.0120(11) 0.0168(12)
C8 0.0465(13) 0.0657(17) 0.0584(16) 0.0123(13) 0.0089(11) 0.0014(12)
C9 0.0379(12) 0.0644(16) 0.0464(13) 0.0045(11) 0.0007(10) 0.0071(11)
C10 0.0438(12) 0.0482(13) 0.0459(13) -0.0015(10) 0.0004(10) 0.0116(10)

_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 2.090(2) . ?
Cl1 C2 1.720(2) . ?
Cl2 C3 1.727(2) . ?
C1 C2 1.392(3) . ?
C1 C3 1.397(3) 2_665 ?
C2 C3 1.394(3) . ?
O1 H1 0.8200 . ?
O1 C10 1.260(3) . ?
O2 H2 0.8200 . ?
O2 C10 1.270(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.390(3) . ?
C4 C10 1.484(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9300 . ?

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 120.74(15) . . ?
C2 C1 C3 118.80(18) . 2_665 ?
C3 C1 I1 120.46(14) 2_665 . ?
C1 C2 Cl1 120.10(16) . . ?
C1 C2 C3 120.87(19) . . ?
C3 C2 Cl1 119.03(16) . . ?
C1 C3 Cl2 120.54(16) 2_665 . ?
C2 C3 Cl2 119.13(16) . . ?
C2 C3 C1 120.33(18) . 2_665 ?
C10 O1 H1 109.5 . . ?
C10 O2 H2 109.5 . . ?
C5 C4 C10 120.0(2) . . ?
C9 C4 C5 119.1(2) . . ?
C9 C4 C10 120.9(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
O1 C10 O2 123.6(2) . . ?
O1 C10 C4 118.6(2) . . ?
O2 C10 C4 117.8(2) . . ?

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 0.82 1.83 2.629(3) 165.2 2_566 yes
O2 H2 O1 0.82 1.82 2.629(3) 168.0 2_566 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
I1 C1 C2 Cl1 -0.3(2) . . . . ?
I1 C1 C2 C3 -179.42(15) . . . . ?
Cl1 C2 C3 Cl2 -0.2(2) . . . . ?
Cl1 C2 C3 C1 -179.57(15) . . . 2_665 ?
C1 C2 C3 Cl2 178.94(16) . . . . ?
C1 C2 C3 C1 -0.5(3) . . . 2_665 ?
C3 C1 C2 Cl1 179.55(15) 2_665 . . . ?
C3 C1 C2 C3 0.5(3) 2_665 . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C5 C4 C9 C8 0.6(4) . . . . ?
C5 C4 C10 O1 -3.1(3) . . . . ?
C5 C4 C10 O2 177.4(2) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C7 C8 C9 C4 -0.6(4) . . . . ?
C9 C4 C5 C6 0.0(4) . . . . ?
C9 C4 C10 O1 175.8(2) . . . . ?
C9 C4 C10 O2 -3.6(3) . . . . ?
C10 C4 C5 C6 179.0(2) . . . . ?
C10 C4 C9 C8 -178.3(2) . . . . ?

_shelx_res_file                  
;
TITL gro25_11_a.res in P-1
    gro25_11.res
    created by SHELXL-2019/3 at 15:29:29 on 14-Mar-2025
REM Old TITL gro25_11 in P-1
REM SHELXT solution in P-1: R1 0.127, Rweak 0.011, Alpha 0.041
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C10 O2 Cl2 I
CELL 0.71073 5.4271 6.512 16.5542 99.824 94.165 99.031
ZERR 1 0.0003 0.0004 0.001 0.002 0.002 0.002
LATT 1
SFAC C H O Cl I
UNIT 20 12 4 4 2
EQIV $1 -X,1-Y,1-Z

L.S. 10
PLAN  2
SIZE 0.081 0.186 0.233
TEMP 16.85
CONF
HTAB O1 O2_$1
HTAB O2 O1_$1
BOND
list 4
fmap 2 53
MORE -1
ACTA
BOND $H
OMIT 1 1 1
REM <olex2.extras>
REM <HklSrc "%.\\gro25_11.hkl">
REM </olex2.extras>

WGHT    0.014200    0.303600
FVAR       0.67982
I1    5    0.169985    0.775391    0.143381    11.00000    0.04399    0.04941 =
         0.05030   -0.00364    0.00964    0.01556
CL1   4    0.507862    0.407070    0.177971    11.00000    0.06863    0.06056 =
         0.04365    0.01993    0.01243    0.02247
CL2   4    0.801993    0.167067    0.053125    11.00000    0.05636    0.04685 =
         0.05942    0.01391    0.00191    0.02713
C1    1    0.366644    0.610189    0.057657    11.00000    0.02953    0.03088 =
         0.03979    0.00098    0.00303    0.00549
C2    1    0.500921    0.459032    0.079456    11.00000    0.03428    0.03432 =
         0.03766    0.00672    0.00287    0.00514
C3    1    0.634086    0.349971    0.022631    11.00000    0.03178    0.02914 =
         0.04353    0.00676   -0.00027    0.00832
O1    3   -0.182675    0.582732    0.427068    11.00000    0.05308    0.05597 =
         0.07117    0.01331   -0.00841    0.00133
AFIX 147
H1    2   -0.163570    0.493605    0.455405    10.50000   -1.50000
AFIX   0
O2    3    0.208906    0.713678    0.482646    11.00000    0.05003    0.06521 =
         0.07182    0.01793   -0.01198    0.00683
AFIX 147
H2    2    0.181639    0.613553    0.506697    10.50000   -1.50000
AFIX   0
C4    1    0.026673    0.888706    0.386161    11.00000    0.04060    0.04826 =
         0.03877   -0.00231    0.00527    0.01292
C5    1   -0.176265    0.893867    0.330379    11.00000    0.04159    0.05307 =
         0.04959    0.00013   -0.00251    0.01034
AFIX  43
H5    2   -0.316959    0.788131    0.323088    11.00000   -1.20000
AFIX   0
C6    1   -0.169258    1.054676    0.286090    11.00000    0.04728    0.06559 =
         0.05208    0.00755   -0.00126    0.01767
AFIX  43
H6    2   -0.304436    1.056621    0.248499    11.00000   -1.20000
AFIX   0
C7    1    0.037751    1.213162    0.297258    11.00000    0.05339    0.06414 =
         0.05183    0.01445    0.01197    0.01677
AFIX  43
H7    2    0.041105    1.322573    0.267635    11.00000   -1.20000
AFIX   0
C8    1    0.239161    1.209695    0.352105    11.00000    0.04652    0.06569 =
         0.05836    0.01234    0.00890    0.00141
AFIX  43
H8    2    0.378485    1.316764    0.359423    11.00000   -1.20000
AFIX   0
C9    1    0.235411    1.048107    0.396306    11.00000    0.03791    0.06445 =
         0.04638    0.00450    0.00069    0.00711
AFIX  43
H9    2    0.372730    1.045749    0.432960    11.00000   -1.20000
AFIX   0
C10   1    0.016228    0.716563    0.434811    11.00000    0.04381    0.04824 =
         0.04593   -0.00149    0.00036    0.01160
HKLF 4




REM  gro25_11_a.res in P-1
REM wR2 = 0.0482, GooF = S = 1.074, Restrained GooF = 1.074 for all data
REM R1 = 0.0212 for 2550 Fo > 4sig(Fo) and 0.0255 for all 2832 data
REM 138 parameters refined using 0 restraints

END

WGHT      0.0142      0.3035

REM Highest difference peak  0.455,  deepest hole -0.601,  1-sigma level  0.064
Q1    1   0.1969  0.7072  0.1747  11.00000  0.05    0.45
Q2    1   0.2845  0.8464  0.1418  11.00000  0.05    0.45
;
_shelx_res_checksum              3795
_olex2_exptl_crystal_mounting_method 'MiTeGen 100 micron MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT911_gro25_11            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
####################################################################### 
# 
# 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_2cinn
_database_code_depnum_ccdc_archive 'CCDC 2452474'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;University of Iowa
United States of America
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_C6I2Cl4_2cinn       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         13 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
# end Validation Reply Form

_audit_creation_date             2025-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_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(C9 H8 O2)'
_chemical_formula_sum            'C24 H16 Cl4 I2 O4'
_chemical_formula_weight         763.97
_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                   5.3023(2)
_cell_length_b                   6.6859(3)
_cell_length_c                   18.7003(9)
_cell_angle_alpha                87.260(2)
_cell_angle_beta                 82.1720(10)
_cell_angle_gamma                82.178(2)
_cell_volume                     650.36(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    290.00
_cell_measurement_theta_max      28.308
_cell_measurement_theta_min      2.200
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5764
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0648 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.7730.
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    1.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24563
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.465
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      290.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2964
_reflns_number_total             3246
_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         0.681
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0026(6)
_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   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0089P)²+0.6165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0523
_refine_special_details          
'The occupancies hydrogen atoms bound to O1 and O2 were constrained to 0.5, since there was no clear indication of which oxygen atom was protonated'
_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. Others
 Fixed Sof: H1(0.5) H2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.55247(3) 0.28807(3) 0.62560(2) 0.04847(7) Uani 1 1 d . . . . .
Cl1 Cl 0.73772(13) 0.14421(9) 0.45519(4) 0.05204(15) Uani 1 1 d . . . . .
Cl2 Cl 1.13879(14) 0.32492(11) 0.34665(4) 0.05656(17) Uani 1 1 d . . . . .
C1 C 0.8181(4) 0.4154(3) 0.55014(12) 0.0340(4) Uani 1 1 d . . . . .
C2 C 0.8837(4) 0.3398(3) 0.48111(12) 0.0354(4) Uani 1 1 d . . . . .
C3 C 1.0642(4) 0.4230(3) 0.43147(12) 0.0357(4) Uani 1 1 d . . . . .
O1 O 0.2481(4) 0.8068(3) 1.00356(11) 0.0584(5) Uani 1 1 d . . . . .
H1 H 0.162102 0.905124 1.023284 0.088 Uiso 0.5 1 calc R U P A 1
O2 O -0.0806(4) 0.8388(3) 0.93929(11) 0.0590(5) Uani 1 1 d . . . . .
H2 H -0.127710 0.936204 0.965101 0.089 Uiso 0.5 1 calc R U P B 2
C4 C 0.1909(5) 0.2846(4) 0.83726(12) 0.0409(5) Uani 1 1 d . . . . .
C5 C 0.3983(5) 0.1455(4) 0.85321(15) 0.0503(6) Uani 1 1 d . . . . .
H5 H 0.495232 0.173495 0.888493 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4607(6) -0.0330(4) 0.81715(16) 0.0564(6) Uani 1 1 d . . . . .
H6 H 0.600008 -0.124102 0.828045 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3173(5) -0.0776(4) 0.76472(15) 0.0534(6) Uani 1 1 d . . . . .
H7 H 0.358224 -0.199416 0.741127 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1150(6) 0.0585(4) 0.74779(15) 0.0525(6) Uani 1 1 d . . . . .
H8 H 0.020706 0.030293 0.711904 0.063 Uiso 1 1 calc R U . . .
C9 C 0.0506(5) 0.2378(4) 0.78397(14) 0.0472(5) Uani 1 1 d . . . . .
H9 H -0.088404 0.328332 0.772535 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1136(5) 0.4754(4) 0.87449(13) 0.0450(5) Uani 1 1 d . . . . .
H10 H -0.031309 0.554933 0.861036 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2251(5) 0.5485(4) 0.92503(14) 0.0471(5) Uani 1 1 d . . . . .
H11 H 0.370774 0.474104 0.940091 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1258(5) 0.7430(4) 0.95790(13) 0.0457(5) 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 0.04277(10) 0.05371(11) 0.05014(11) 0.00967(7) -0.00316(6) -0.01747(7)
Cl1 0.0593(4) 0.0434(3) 0.0604(4) -0.0064(3) -0.0119(3) -0.0258(3)
Cl2 0.0690(4) 0.0563(4) 0.0456(3) -0.0164(3) 0.0039(3) -0.0187(3)
C1 0.0302(9) 0.0310(10) 0.0414(11) 0.0040(8) -0.0053(8) -0.0076(8)
C2 0.0358(10) 0.0280(9) 0.0452(12) -0.0008(8) -0.0111(9) -0.0087(8)
C3 0.0363(10) 0.0336(10) 0.0379(11) -0.0034(8) -0.0066(8) -0.0040(8)
O1 0.0670(12) 0.0539(11) 0.0578(11) -0.0157(9) -0.0224(10) -0.0014(9)
O2 0.0619(12) 0.0538(11) 0.0633(12) -0.0148(9) -0.0207(10) 0.0023(9)
C4 0.0465(12) 0.0417(12) 0.0359(11) -0.0020(9) -0.0046(9) -0.0108(10)
C5 0.0493(14) 0.0534(14) 0.0502(14) -0.0062(11) -0.0127(11) -0.0058(11)
C6 0.0505(15) 0.0509(15) 0.0652(17) -0.0065(13) -0.0039(12) 0.0013(12)
C7 0.0551(15) 0.0495(14) 0.0540(15) -0.0144(12) 0.0087(12) -0.0125(12)
C8 0.0585(16) 0.0547(15) 0.0483(14) -0.0118(11) -0.0076(12) -0.0175(12)
C9 0.0486(13) 0.0477(13) 0.0475(13) -0.0017(10) -0.0123(10) -0.0083(11)
C10 0.0509(13) 0.0416(12) 0.0428(12) -0.0019(10) -0.0077(10) -0.0048(10)
C11 0.0529(14) 0.0428(13) 0.0465(13) -0.0056(10) -0.0107(11) -0.0036(10)
C12 0.0537(14) 0.0433(13) 0.0417(12) -0.0043(10) -0.0087(10) -0.0085(11)

_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 2.090(2) . ?
Cl1 C2 1.727(2) . ?
Cl2 C3 1.720(2) . ?
C1 C2 1.391(3) . ?
C1 C3 1.398(3) 2_766 ?
C2 C3 1.393(3) . ?
O1 H1 0.8200 . ?
O1 C12 1.262(3) . ?
O2 H2 0.8200 . ?
O2 C12 1.273(3) . ?
C4 C5 1.396(4) . ?
C4 C9 1.393(3) . ?
C4 C10 1.465(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.325(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.465(3) . ?

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 120.85(15) . . ?
C2 C1 C3 118.69(19) . 2_766 ?
C3 C1 I1 120.45(16) 2_766 . ?
C1 C2 Cl1 120.38(16) . . ?
C1 C2 C3 120.59(18) . . ?
C3 C2 Cl1 119.02(17) . . ?
C1 C3 Cl2 120.31(17) 2_766 . ?
C2 C3 Cl2 118.98(16) . . ?
C2 C3 C1 120.7(2) . 2_766 ?
C12 O1 H1 109.5 . . ?
C12 O2 H2 109.5 . . ?
C5 C4 C10 123.0(2) . . ?
C9 C4 C5 118.1(2) . . ?
C9 C4 C10 118.9(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 121.0(2) . . ?
C8 C9 H9 119.5 . . ?
C4 C10 H10 116.1 . . ?
C11 C10 C4 127.9(2) . . ?
C11 C10 H10 116.1 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
O1 C12 O2 123.2(2) . . ?
O1 C12 C11 118.4(2) . . ?
O2 C12 C11 118.4(2) . . ?

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 0.82 1.85 2.638(3) 159.4 2_577 yes
O2 H2 O1 0.82 1.84 2.638(3) 162.6 2_577 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
I1 C1 C2 Cl1 2.4(2) . . . . ?
I1 C1 C2 C3 -178.87(16) . . . . ?
Cl1 C2 C3 Cl2 -1.1(3) . . . . ?
Cl1 C2 C3 C1 178.45(16) . . . 2_766 ?
C1 C2 C3 Cl2 -179.85(16) . . . . ?
C1 C2 C3 C1 -0.3(3) . . . 2_766 ?
C3 C1 C2 Cl1 -178.44(16) 2_766 . . . ?
C3 C1 C2 C3 0.3(3) 2_766 . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C4 C10 C11 C12 -179.9(2) . . . . ?
C5 C4 C9 C8 0.0(4) . . . . ?
C5 C4 C10 C11 2.4(4) . . . . ?
C5 C6 C7 C8 1.2(4) . . . . ?
C6 C7 C8 C9 -1.4(4) . . . . ?
C7 C8 C9 C4 0.8(4) . . . . ?
C9 C4 C5 C6 -0.2(4) . . . . ?
C9 C4 C10 C11 -178.3(3) . . . . ?
C10 C4 C5 C6 179.2(2) . . . . ?
C10 C4 C9 C8 -179.4(2) . . . . ?
C10 C11 C12 O1 -177.1(3) . . . . ?
C10 C11 C12 O2 3.3(4) . . . . ?

_shelx_res_file                  
;
TITL gro25_09_a.res in P-1
    c6i2cl4_2cinn.res
    created by SHELXL-2019/3 at 10:57:19 on 19-May-2025
REM Old TITL gro25_09 in P1
REM SHELXT solution in P-1: R1 0.121, Rweak 0.011, Alpha 0.040
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C12 O2 Cl2 I
CELL 0.71073 5.3023 6.6859 18.7003 87.26 82.172 82.178
ZERR 1 0.0002 0.0003 0.0009 0.002 0.001 0.002
LATT 1
SFAC C H Cl I O
UNIT 24 16 4 2 4
EQIV $1 -X,2-Y,2-Z

L.S. 10
PLAN  2
SIZE 0.069 0.179 0.197
TEMP 16.85
CONF
HTAB O1 O2_$1
HTAB O2 O1_$1
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\C6I2Cl4_2cinn.hkl">
REM </olex2.extras>

WGHT    0.008900    0.616500
EXTI    0.002604
FVAR       0.57910
I1    4    0.552471    0.288073    0.625599    11.00000    0.04277    0.05371 =
         0.05014    0.00967   -0.00316   -0.01747
CL1   3    0.737718    0.144215    0.455186    11.00000    0.05926    0.04342 =
         0.06040   -0.00639   -0.01194   -0.02584
CL2   3    1.138791    0.324923    0.346649    11.00000    0.06896    0.05631 =
         0.04561   -0.01635    0.00387   -0.01872
C1    1    0.818097    0.415397    0.550142    11.00000    0.03017    0.03103 =
         0.04136    0.00403   -0.00532   -0.00765
C2    1    0.883688    0.339770    0.481114    11.00000    0.03578    0.02804 =
         0.04523   -0.00080   -0.01113   -0.00865
C3    1    1.064191    0.422973    0.431469    11.00000    0.03626    0.03359 =
         0.03790   -0.00344   -0.00665   -0.00399
O1    5    0.248141    0.806760    1.003558    11.00000    0.06702    0.05389 =
         0.05775   -0.01572   -0.02242   -0.00139
PART 1
AFIX 147
H1    2    0.162102    0.905124    1.023284    10.50000   -1.50000
AFIX   0
PART 0
O2    5   -0.080582    0.838800    0.939292    11.00000    0.06195    0.05375 =
         0.06334   -0.01484   -0.02067    0.00231
PART 2
AFIX 147
H2    2   -0.127710    0.936204    0.965101    10.50000   -1.50000
AFIX   0
PART 0
C4    1    0.190879    0.284625    0.837257    11.00000    0.04648    0.04168 =
         0.03593   -0.00204   -0.00462   -0.01083
C5    1    0.398338    0.145453    0.853207    11.00000    0.04932    0.05340 =
         0.05019   -0.00624   -0.01267   -0.00585
AFIX  43
H5    2    0.495232    0.173495    0.888493    11.00000   -1.20000
AFIX   0
C6    1    0.460727   -0.032952    0.817151    11.00000    0.05047    0.05086 =
         0.06518   -0.00652   -0.00390    0.00132
AFIX  43
H6    2    0.600008   -0.124102    0.828045    11.00000   -1.20000
AFIX   0
C7    1    0.317319   -0.077625    0.764716    11.00000    0.05507    0.04949 =
         0.05400   -0.01442    0.00875   -0.01255
AFIX  43
H7    2    0.358224   -0.199416    0.741127    11.00000   -1.20000
AFIX   0
C8    1    0.114965    0.058504    0.747793    11.00000    0.05847    0.05467 =
         0.04831   -0.01184   -0.00759   -0.01751
AFIX  43
H8    2    0.020706    0.030293    0.711904    11.00000   -1.20000
AFIX   0
C9    1    0.050620    0.237757    0.783971    11.00000    0.04858    0.04773 =
         0.04749   -0.00166   -0.01234   -0.00830
AFIX  43
H9    2   -0.088404    0.328332    0.772535    11.00000   -1.20000
AFIX   0
C10   1    0.113587    0.475415    0.874490    11.00000    0.05088    0.04158 =
         0.04282   -0.00193   -0.00774   -0.00478
AFIX  43
H10   2   -0.031309    0.554933    0.861036    11.00000   -1.20000
AFIX   0
C11   1    0.225070    0.548497    0.925028    11.00000    0.05287    0.04275 =
         0.04646   -0.00559   -0.01066   -0.00360
AFIX  43
H11   2    0.370774    0.474104    0.940091    11.00000   -1.20000
AFIX   0
C12   1    0.125757    0.742951    0.957897    11.00000    0.05374    0.04328 =
         0.04167   -0.00433   -0.00868   -0.00848
HKLF 4




REM  gro25_09_a.res in P-1
REM wR2 = 0.0523, GooF = S = 1.050, Restrained GooF = 1.050 for all data
REM R1 = 0.0222 for 2964 Fo > 4sig(Fo) and 0.0258 for all 3246 data
REM 157 parameters refined using 0 restraints

END

WGHT      0.0089      0.6169

REM Highest difference peak  0.681,  deepest hole -0.862,  1-sigma level  0.061
Q1    1   0.5378  0.3783  0.6432  11.00000  0.05    0.68
Q2    1   0.6723  0.2245  0.6252  11.00000  0.05    0.54
;
_shelx_res_checksum              94765
_olex2_submission_special_instructions 'No special instructions were received'
