# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_fer10496_C
_database_code_depnum_ccdc_archive 'CCDC 2386585'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut University of Muenster
Germany
;
_audit_update_record             
;
2024-11-02 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2021.4-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 B F I2 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         571.99

_chemical_melting_point          ?

_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                   7.7147(2)
_cell_length_b                   10.7538(3)
_cell_length_c                   13.0028(4)
_cell_angle_alpha                96.5190(10)
_cell_angle_beta                 105.1110(10)
_cell_angle_gamma                100.9900(10)
_cell_volume                     1007.07(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      3.5744
_cell_measurement_theta_max      68.3613
_cell_measurement_temperature    102.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548

_exptl_absorpt_coefficient_mu    24.645
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_T_max  0.24

_exptl_special_details           
;
;

_diffrn_ambient_temperature      102.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          'single crystal'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            14719
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         66.57
_diffrn_reflns_theta_full        66.57
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_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_number_total             3469
_reflns_number_gt                3332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1442
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_number_reflns         3469
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1078P)²+0.8775P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.276
_refine_diff_density_min         -1.983
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 v2021.4-0 Photon III'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'SHELXT 2018/2 (Sheldrick, 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.7519(7) 0.2868(5) 0.2882(4) 0.0148(10) Uani d . . . 1 . .
F F1 0.9085(3) 0.2463(2) 0.2704(2) 0.0166(5) Uani d . . . 1 . .
I I1 0.77354(4) 0.14691(3) 0.69503(2) 0.02020(19) Uani d . . . 1 . .
I I2 0.74490(4) 0.67997(3) 0.03214(2) 0.02259(19) Uani d . . . 1 . .
N N1 0.7714(5) 0.3049(4) 0.4105(3) 0.0127(8) Uani d . . . 1 . .
N N2 0.7613(5) 0.4256(4) 0.2586(3) 0.0126(8) Uani d . . . 1 . .
C C1 0.7802(7) 0.2089(5) 0.4705(4) 0.0168(10) Uani d . . . 1 . .
C C2 0.7758(6) 0.2573(5) 0.5746(4) 0.0162(9) Uani d . . . 1 . .
C C3 0.7647(6) 0.3856(5) 0.5808(4) 0.0154(10) Uani d . . . 1 . .
C C4 0.7612(6) 0.4151(5) 0.4756(4) 0.0123(9) Uani d . . . 1 . .
C C5 0.7452(6) 0.5288(5) 0.4317(4) 0.0150(9) Uani d . . . 1 . .
C C6 0.7451(6) 0.5340(5) 0.3257(4) 0.0145(9) Uani d . . . 1 . .
C C7 0.7370(6) 0.6360(5) 0.2632(4) 0.0161(9) Uani d . . . 1 . .
C C8 0.7503(6) 0.5855(5) 0.1631(4) 0.0172(10) Uani d . . . 1 . .
C C9 0.7673(7) 0.4579(5) 0.1627(4) 0.0159(10) Uani d . . . 1 . .
C C10 0.7884(7) 0.0776(5) 0.4278(4) 0.0220(11) Uani d . . . 1 . .
H H10A 0.666405 0.031149 0.380857 0.033000 Uiso calc U . R 1 . .
H H10B 0.826272 0.032220 0.488138 0.033000 Uiso calc U . R 1 . .
H H10C 0.877969 0.082355 0.386238 0.033000 Uiso calc U . R 1 . .
C C11 0.7603(7) 0.4690(5) 0.6797(4) 0.0196(10) Uani d . . . 1 . .
H H11A 0.807120 0.431237 0.743527 0.029000 Uiso calc U . R 1 . .
H H11B 0.633186 0.475542 0.673552 0.029000 Uiso calc U . R 1 . .
H H11C 0.837827 0.554899 0.686853 0.029000 Uiso calc U . R 1 . .
C C12 0.7269(7) 0.6438(4) 0.5018(3) 0.0189(9) Uani d . . . 1 . .
H H12A 0.848326 0.688039 0.550799 0.028000 Uiso calc U . R 1 . .
H H12B 0.643175 0.615726 0.544137 0.028000 Uiso calc U . R 1 . .
H H12C 0.677169 0.702693 0.456067 0.028000 Uiso calc U . R 1 . .
C C13 0.7199(8) 0.7695(5) 0.2945(4) 0.0239(11) Uani d . . . 1 . .
H H13A 0.721103 0.816137 0.234051 0.036000 Uiso calc U . R 1 . .
H H13B 0.823520 0.813401 0.357527 0.036000 Uiso calc U . R 1 . .
H H13C 0.603693 0.767052 0.312494 0.036000 Uiso calc U . R 1 . .
C C14 0.7901(7) 0.3672(5) 0.0727(4) 0.0194(10) Uani d . . . 1 . .
H H14A 0.921598 0.376887 0.079245 0.029000 Uiso calc U . R 1 . .
H H14B 0.727071 0.387132 0.002888 0.029000 Uiso calc U . R 1 . .
H H14C 0.736401 0.278536 0.077428 0.029000 Uiso calc U . R 1 . .
C C21 0.5627(6) 0.1892(4) 0.2191(3) 0.0138(8) Uani d . . . 1 . .
C C22 0.3922(6) 0.2146(5) 0.2223(3) 0.0169(9) Uani d . . . 1 . .
H H22 0.391874 0.292751 0.264410 0.020000 Uiso calc U . R 1 . .
C C23 0.2246(8) 0.1316(6) 0.1671(4) 0.0227(12) Uani d . . . 1 . .
H H23 0.111928 0.152520 0.170905 0.027000 Uiso calc U . R 1 . .
C C24 0.2250(7) 0.0141(5) 0.1045(4) 0.0226(11) Uani d . . . 1 . .
H H24 0.112288 -0.044744 0.065319 0.027000 Uiso calc U . R 1 . .
C C25 0.3928(7) -0.0130(5) 0.1017(4) 0.0230(10) Uani d . . . 1 . .
H H25 0.394361 -0.091565 0.060721 0.028000 Uiso calc U . R 1 . .
C C26 0.5579(6) 0.0727(4) 0.1577(3) 0.0164(9) Uani d . . . 1 . .
H H26 0.670660 0.051736 0.154220 0.020000 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 F1 . 1.423(6) ?
B1 N1 . 1.545(7) ?
B1 N2 . 1.576(7) ?
B1 C21 . 1.599(7) ?
I1 C2 . 2.071(5) ?
I2 C8 . 2.075(5) ?
N1 C1 . 1.363(7) ?
N1 C4 . 1.403(6) ?
N2 C9 . 1.342(7) ?
N2 C6 . 1.421(6) ?
C1 C2 . 1.406(7) ?
C1 C10 . 1.476(7) ?
C2 C3 . 1.394(7) ?
C3 C4 . 1.433(7) ?
C3 C11 . 1.494(7) ?
C4 C5 . 1.419(7) ?
C5 C6 . 1.385(7) ?
C5 C12 . 1.503(6) ?
C6 C7 . 1.439(7) ?
C7 C8 . 1.390(8) ?
C7 C13 . 1.487(7) ?
C8 C9 . 1.403(7) ?
C9 C14 . 1.505(6) ?
C10 H10A . 0.980000 ?
C10 H10B . 0.980000 ?
C10 H10C . 0.980000 ?
C11 H11A . 0.980000 ?
C11 H11B . 0.980000 ?
C11 H11C . 0.980000 ?
C12 H12A . 0.980000 ?
C12 H12B . 0.980000 ?
C12 H12C . 0.980000 ?
C13 H13A . 0.980000 ?
C13 H13B . 0.980000 ?
C13 H13C . 0.980000 ?
C14 H14A . 0.980000 ?
C14 H14B . 0.980000 ?
C14 H14C . 0.980000 ?
C21 C26 . 1.396(6) ?
C21 C22 . 1.403(6) ?
C22 C23 . 1.384(7) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.424(9) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.389(8) ?
C24 H24 . 0.950000 ?
C25 C26 . 1.385(7) ?
C25 H25 . 0.950000 ?
C26 H26 . 0.950000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1 B1 N1 . . 108.9(4) ?
F1 B1 N2 . . 107.3(4) ?
N1 B1 N2 . . 105.1(4) ?
F1 B1 C21 . . 112.1(4) ?
N1 B1 C21 . . 111.8(4) ?
N2 B1 C21 . . 111.4(4) ?
C1 N1 C4 . . 108.4(4) ?
C1 N1 B1 . . 124.3(4) ?
C4 N1 B1 . . 126.9(4) ?
C9 N2 C6 . . 108.7(4) ?
C9 N2 B1 . . 125.8(4) ?
C6 N2 B1 . . 125.1(4) ?
N1 C1 C2 . . 108.2(4) ?
N1 C1 C10 . . 123.7(4) ?
C2 C1 C10 . . 128.1(5) ?
C3 C2 C1 . . 109.7(4) ?
C3 C2 I1 . . 126.7(4) ?
C1 C2 I1 . . 123.5(4) ?
C2 C3 C4 . . 105.2(4) ?
C2 C3 C11 . . 124.8(5) ?
C4 C3 C11 . . 130.0(5) ?
N1 C4 C5 . . 120.0(4) ?
N1 C4 C3 . . 108.5(4) ?
C5 C4 C3 . . 131.5(4) ?
C6 C5 C4 . . 120.8(4) ?
C6 C5 C12 . . 120.2(4) ?
C4 C5 C12 . . 119.0(4) ?
C5 C6 N2 . . 120.7(4) ?
C5 C6 C7 . . 132.1(4) ?
N2 C6 C7 . . 107.2(4) ?
C8 C7 C6 . . 105.7(4) ?
C8 C7 C13 . . 124.9(5) ?
C6 C7 C13 . . 129.4(4) ?
C7 C8 C9 . . 109.4(5) ?
C7 C8 I2 . . 126.4(4) ?
C9 C8 I2 . . 124.1(4) ?
N2 C9 C8 . . 109.0(4) ?
N2 C9 C14 . . 123.2(5) ?
C8 C9 C14 . . 127.9(5) ?
C1 C10 H10A . . 109.500000 ?
C1 C10 H10B . . 109.500000 ?
H10A C10 H10B . . 109.500000 ?
C1 C10 H10C . . 109.500000 ?
H10A C10 H10C . . 109.500000 ?
H10B C10 H10C . . 109.500000 ?
C3 C11 H11A . . 109.500000 ?
C3 C11 H11B . . 109.500000 ?
H11A C11 H11B . . 109.500000 ?
C3 C11 H11C . . 109.500000 ?
H11A C11 H11C . . 109.500000 ?
H11B C11 H11C . . 109.500000 ?
C5 C12 H12A . . 109.500000 ?
C5 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 109.500000 ?
C5 C12 H12C . . 109.500000 ?
H12A C12 H12C . . 109.500000 ?
H12B C12 H12C . . 109.500000 ?
C7 C13 H13A . . 109.500000 ?
C7 C13 H13B . . 109.500000 ?
H13A C13 H13B . . 109.500000 ?
C7 C13 H13C . . 109.500000 ?
H13A C13 H13C . . 109.500000 ?
H13B C13 H13C . . 109.500000 ?
C9 C14 H14A . . 109.500000 ?
C9 C14 H14B . . 109.500000 ?
H14A C14 H14B . . 109.500000 ?
C9 C14 H14C . . 109.500000 ?
H14A C14 H14C . . 109.500000 ?
H14B C14 H14C . . 109.500000 ?
C26 C21 C22 . . 116.8(4) ?
C26 C21 B1 . . 122.3(4) ?
C22 C21 B1 . . 120.8(4) ?
C23 C22 C21 . . 123.3(4) ?
C23 C22 H22 . . 118.400000 ?
C21 C22 H22 . . 118.400000 ?
C22 C23 C24 . . 118.4(5) ?
C22 C23 H23 . . 120.800000 ?
C24 C23 H23 . . 120.800000 ?
C25 C24 C23 . . 118.9(5) ?
C25 C24 H24 . . 120.500000 ?
C23 C24 H24 . . 120.500000 ?
C26 C25 C24 . . 121.0(4) ?
C26 C25 H25 . . 119.500000 ?
C24 C25 H25 . . 119.500000 ?
C25 C26 C21 . . 121.6(4) ?
C25 C26 H26 . . 119.200000 ?
C21 C26 H26 . . 119.200000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1 B1 N1 C1 . . . . -61.7(6) ?
N2 B1 N1 C1 . . . . -176.3(4) ?
C21 B1 N1 C1 . . . . 62.7(6) ?
F1 B1 N1 C4 . . . . 126.4(4) ?
N2 B1 N1 C4 . . . . 11.7(6) ?
C21 B1 N1 C4 . . . . -109.2(5) ?
F1 B1 N2 C9 . . . . 57.6(6) ?
N1 B1 N2 C9 . . . . 173.4(4) ?
C21 B1 N2 C9 . . . . -65.4(6) ?
F1 B1 N2 C6 . . . . -129.4(4) ?
N1 B1 N2 C6 . . . . -13.6(6) ?
C21 B1 N2 C6 . . . . 107.6(5) ?
C4 N1 C1 C2 . . . . 0.0(5) ?
B1 N1 C1 C2 . . . . -173.3(4) ?
C4 N1 C1 C10 . . . . 178.7(4) ?
B1 N1 C1 C10 . . . . 5.5(7) ?
N1 C1 C2 C3 . . . . -0.2(6) ?
C10 C1 C2 C3 . . . . -178.9(5) ?
N1 C1 C2 I1 . . . . 177.0(3) ?
C10 C1 C2 I1 . . . . -1.6(7) ?
C1 C2 C3 C4 . . . . 0.4(5) ?
I1 C2 C3 C4 . . . . -176.8(3) ?
C1 C2 C3 C11 . . . . -179.0(4) ?
I1 C2 C3 C11 . . . . 3.9(7) ?
C1 N1 C4 C5 . . . . -178.2(4) ?
B1 N1 C4 C5 . . . . -5.2(7) ?
C1 N1 C4 C3 . . . . 0.3(5) ?
B1 N1 C4 C3 . . . . 173.3(4) ?
C2 C3 C4 N1 . . . . -0.4(5) ?
C11 C3 C4 N1 . . . . 178.9(4) ?
C2 C3 C4 C5 . . . . 177.8(5) ?
C11 C3 C4 C5 . . . . -2.9(8) ?
N1 C4 C5 C6 . . . . -2.0(7) ?
C3 C4 C5 C6 . . . . 180.0(5) ?
N1 C4 C5 C12 . . . . 177.6(4) ?
C3 C4 C5 C12 . . . . -0.4(8) ?
C4 C5 C6 N2 . . . . -0.1(7) ?
C12 C5 C6 N2 . . . . -179.6(4) ?
C4 C5 C6 C7 . . . . -177.7(5) ?
C12 C5 C6 C7 . . . . 2.7(8) ?
C9 N2 C6 C5 . . . . -176.8(4) ?
B1 N2 C6 C5 . . . . 9.2(7) ?
C9 N2 C6 C7 . . . . 1.4(5) ?
B1 N2 C6 C7 . . . . -172.6(4) ?
C5 C6 C7 C8 . . . . 177.3(5) ?
N2 C6 C7 C8 . . . . -0.6(5) ?
C5 C6 C7 C13 . . . . -2.2(9) ?
N2 C6 C7 C13 . . . . 180.0(5) ?
C6 C7 C8 C9 . . . . -0.4(5) ?
C13 C7 C8 C9 . . . . 179.1(5) ?
C6 C7 C8 I2 . . . . 179.3(3) ?
C13 C7 C8 I2 . . . . -1.3(7) ?
C6 N2 C9 C8 . . . . -1.6(5) ?
B1 N2 C9 C8 . . . . 172.4(4) ?
C6 N2 C9 C14 . . . . 178.0(4) ?
B1 N2 C9 C14 . . . . -8.0(7) ?
C7 C8 C9 N2 . . . . 1.3(6) ?
I2 C8 C9 N2 . . . . -178.4(3) ?
C7 C8 C9 C14 . . . . -178.4(5) ?
I2 C8 C9 C14 . . . . 2.0(7) ?
F1 B1 C21 C26 . . . . 5.7(6) ?
N1 B1 C21 C26 . . . . -116.9(5) ?
N2 B1 C21 C26 . . . . 125.9(4) ?
F1 B1 C21 C22 . . . . -177.6(4) ?
N1 B1 C21 C22 . . . . 59.9(6) ?
N2 B1 C21 C22 . . . . -57.3(6) ?
C26 C21 C22 C23 . . . . -0.9(7) ?
B1 C21 C22 C23 . . . . -177.8(4) ?
C21 C22 C23 C24 . . . . 0.4(8) ?
C22 C23 C24 C25 . . . . 0.4(8) ?
C23 C24 C25 C26 . . . . -0.6(8) ?
C24 C25 C26 C21 . . . . 0.1(7) ?
C22 C21 C26 C25 . . . . 0.6(6) ?
B1 C21 C26 C25 . . . . 177.5(4) ?



# start Validation Reply Form
_vrf_PLAT971_fer10496_C          
;
PROBLEM: Check Calcd Resid. Dens.  1.11Ang From I1              3.27 eA-3  
RESPONSE: The X-ray intensity data were measured on a Bruker D8 Venture
Photon III Diffractometer equipped with a MX mirror monochromator
and a Cu micro focus tube at 100(2) K. A very small plate-like crystal
was used. Because of strong adsorption of heavy atom (iodine) some 
residual density around these iodine atoms is observed. 
No twin domains were detected.
;
# end Validation Reply Form

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#  end of cif data for "fer10496"  (compound C)
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#  end of cif file
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