Problems to reproduce crystal structures with Iodine-carbon bonds (UMA, OMC25)

[husakm]

I work on a systematic crystal structures verification by comparison with MLIP geometry optimization results.
I use UMA(S) with the OMC25 setup.
I am often getting results non corrponding to the experiment for structures with Iodine-carbon bond.
The example is a crystal structure with CSD code TOQCOS - image follows, CIF can be downloaded for free from CSD (and it is given bellow)

For this structure one of the I-C bond breaks during optimization in ASE , see result:

I was trying to do geometry optimization in CASTEP (both PBE and r2SCAN) and it crashed ...
Something is wrong and I do not know what ...
Ideas welcome
CIF:

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_TOQCOS
_audit_creation_date 2009-05-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TOQCOS
_database_code_depnum_ccdc_archive 'CCDC 713693'
_chemical_formula_sum 'C8 H4 F1 I1 N2'
_chemical_formula_moiety
;
C8 H4 F1 I1 N2
;
_journal_coden_Cambridge 29
_journal_volume 634
_journal_year 2008
_journal_page_first 2539
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"H.-J.Frohn"
"M.E.Hirschberg"
"R.Boese"
"D.Blaser"
"U.Florke"
_chemical_name_systematic
;
Dicyano(4-fluorophenyl)-\l^3^-iodane
;
_chemical_name_common
;
4-Fluorophenyl(iodine(iii))dicyanide
;
_chemical_melting_point 373.15
_cell_volume   1709.253
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.13
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 193
_diffrn_special_details
;
twin

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1223
_refine_ls_wR_factor_gt 0.1223
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
_cell_length_a 18.0229(8)
_cell_length_b 5.9582(3)
_cell_length_c 15.9172(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
I 1.40
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.30191(4) 0.68993(9) 0.74127(5)
F1 F 0.1715(5) 0.766(2) 0.3858(7)
C1 C 0.2575(5) 0.7237(18) 0.6190(7)
N1 N 0.3987(7) 1.148(2) 0.6879(9)
C2 C 0.2166(6) 0.9102(19) 0.5988(8)
H1 H 0.20860 1.02550 0.64000
N2 N 0.1754(5) 0.2537(18) 0.7630(7)
C3 C 0.1866(6) 0.935(2) 0.5181(9)
H2 H 0.15840 1.06590 0.50310
C4 C 0.1981(5) 0.754(2) 0.4593(8)
C5 C 0.2389(6) 0.5643(19) 0.4841(8)
H3 H 0.24370 0.43900 0.44660
C6 C 0.2692(6) 0.5460(15) 0.5634(7)
H4 H 0.29780 0.41690 0.57940
C7 C 0.3658(6) 0.997(2) 0.7041(8)
C8 C 0.2206(6) 0.3961(15) 0.7534(7)
I2 I -0.05377(4) 0.80488(10) 0.39624(4)
F2 F 0.0782(6) 0.7430(17) 0.7537(5)
N3 N -0.1458(7) 0.3433(19) 0.4536(9)
N4 N 0.0708(6) 1.238(2) 0.3750(7)
C9 C -0.0091(6) 0.775(2) 0.5155(7)
C10 C 0.0318(6) 0.5900(16) 0.5378(8)
H5 H 0.03950 0.46930 0.49870
C11 C 0.0628(6) 0.5804(17) 0.6189(8)
H6 H 0.09130 0.45360 0.63760
C12 C 0.0494(5) 0.757(3) 0.6694(8)
C13 C 0.0098(6) 0.9339(19) 0.6533(8)
H7 H 0.00180 1.04500 0.69600
C14 C -0.0197(6) 0.9572(16) 0.5713(8)
H8 H -0.04770 1.08750 0.55550
C15 C -0.1173(6) 0.512(2) 0.4334(8)
C16 C 0.0284(7) 1.1029(17) 0.3825(8)
#END

[husakm]

Additional information: I had about 42 more structures where UMA/OMC25 fail to generate experimental C-I or C-O geometry. Refcode list follows. Maybe UMAS/OMC25 is bad trained on this type of molecules ?

BACCUF	
BAXWAC	
BIBPAF	
BOKREB	
BULJUP	
CARJAI	
CENYEA	
CETJOE	
POJWIX	
POJWOD	
QIVPUJ
RAPSEK
RARXEP01
SENMIL
SEQKEF
SUBWEU
SUJCAF
TEVFIK
TIJLUU
TIXZOS
TOQCEI
TOQCIM
TOQCOS
UJEVOU
VOFNEN
VUNVIK
WACBOU	
WEZZEK	
WURGOG	
XAXCOR	
XETZEE	
XETZII	
YACLOH	
YACMIC	
YANLEF	
YETMOC	
YILNAJ	
YIZSOT	
YUHLOD	
ZATDIL