# Supplementary Information (SI) for Chemical Science.
# 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_Rhacac3Mnhfac2
_database_code_depnum_ccdc_archive 'CCDC 2468531'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2025-06-30 deposited with the CCDC.	2025-09-04 downloaded from the CCDC.
;

#=============================================================
# start Validation Reply Form

_vrf_PLAT605_Rhacac3Mnhfac2      
;
RESPONSE: 
The small void was examined using Olex2's solvent 
mask routine, which revealed no significant residual 
electron density, indicating that there are likely no 
missing free molecules omitted from the structural 
model. The small void in the structure is probably 
due to the loose packing of molecules.
;

_vrf_PLAT868_Rhacac3Mnhfac2      
;
RESPONSE: 
The small void was examined using Olex2's solvent 
mask routine, which revealed no significant residual 
electron density, indicating that there are likely no 
missing free molecules omitted from the structural 
model. The small void in the structure is probably 
due to the loose packing of molecules.
;

_vrf_PLAT906_Rhacac3Mnhfac2      
;
RESPONSE: 
The K value is large only for weak reflections with
Fc/Fcmax lower than 0.032.
;

# end Validation Reply Form 
#==============================================================


_audit_creation_date             2025-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 F12 Mn O10 Rh'
_chemical_formula_sum            'C25 H23 F12 Mn O10 Rh'
_chemical_formula_weight         869.28
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Rh Rh -1.1178 0.9187 '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                   9.338(2)
_cell_length_b                   11.050(3)
_cell_length_c                   17.240(4)
_cell_angle_alpha                101.809(2)
_cell_angle_beta                 99.237(2)
_cell_angle_gamma                98.528(2)
_cell_volume                     1688.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was 
used for absorption correction. 
wR2(int) was 0.0851 before and 0.0661 
after correction. The Ratio of 
minimum to maximum transmission 
is 0.8431. The λ/2 correction 
factor is not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16425
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.486
_diffrn_reflns_theta_min         2.937
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4714
_reflns_number_total             6131
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+16.1271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C20(H20), C6(H6), C21(H21)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C19(H19A,H19B,H19C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Rh1 Rh 0.66260(6) 0.39990(5) 0.83232(3) 0.01735(16) Uani 1 1 d . . . . .
Mn1 Mn 0.48326(11) 0.59563(10) 0.75184(6) 0.0187(3) Uani 1 1 d . . . . .
O10 O 0.6956(5) 0.5049(4) 0.7511(3) 0.0167(10) Uani 1 1 d . . . . .
F1 F 0.7952(4) 1.0751(4) 0.8860(3) 0.0313(10) Uani 1 1 d . . . . .
O9 O 0.7987(5) 0.5317(4) 0.9232(3) 0.0184(10) Uani 1 1 d . . . . .
F4 F 0.2858(5) 1.0466(4) 0.8028(3) 0.0354(11) Uani 1 1 d . . . . .
O5 O 0.8406(5) 0.3256(4) 0.8159(3) 0.0199(10) Uani 1 1 d . . . . .
O7 O 0.6282(5) 0.2901(4) 0.9097(3) 0.0182(10) Uani 1 1 d . . . . .
O6 O 0.5221(5) 0.2709(4) 0.7453(3) 0.0198(10) Uani 1 1 d . . . . .
O4 O 0.6458(5) 0.7511(4) 0.8259(3) 0.0215(11) Uani 1 1 d . . . . .
O8 O 0.4862(5) 0.4855(4) 0.8453(3) 0.0171(10) Uani 1 1 d . . . . .
O1 O 0.3022(5) 0.4620(5) 0.6744(3) 0.0268(12) Uani 1 1 d . . . . .
F6 F 0.1886(5) 0.9144(5) 0.8656(3) 0.0424(13) Uani 1 1 d . . . . .
F8 F 0.1408(5) 0.8742(4) 0.7347(3) 0.0438(13) Uani 1 1 d . . . . .
O3 O 0.3387(5) 0.7327(4) 0.7818(3) 0.0242(11) Uani 1 1 d . . . . .
O2 O 0.5063(5) 0.6630(5) 0.6455(3) 0.0261(12) Uani 1 1 d . . . . .
F10 F 0.4267(6) 0.6411(5) 0.4405(3) 0.0499(14) Uani 1 1 d . . . . .
F12 F 0.8842(5) 0.9319(5) 0.8140(4) 0.0538(15) Uani 1 1 d . . . . .
F3 F -0.0002(5) 0.3741(5) 0.6098(4) 0.0555(15) Uani 1 1 d . . . . .
F7 F 0.8626(6) 0.9234(5) 0.9360(3) 0.0557(16) Uani 1 1 d . . . . .
F2 F 0.1342(6) 0.2416(4) 0.5725(3) 0.0515(14) Uani 1 1 d . . . . .
F9 F 0.3737(8) 0.7990(5) 0.5176(4) 0.0695(19) Uani 1 1 d . . . . .
F5 F 0.5951(7) 0.7650(7) 0.5329(4) 0.083(2) Uani 1 1 d . . . . .
F11 F 0.0480(7) 0.3493(6) 0.4908(3) 0.074(2) Uani 1 1 d . . . . .
C2 C 0.5117(8) 0.2855(6) 0.9404(4) 0.0200(15) Uani 1 1 d . . . . .
C5 C 0.6445(7) 0.8677(6) 0.8360(4) 0.0160(14) Uani 1 1 d . . . . .
C7 C 0.3844(7) 0.4430(6) 0.8838(4) 0.0193(15) Uani 1 1 d . . . . .
C9 C 0.9067(7) 0.6067(7) 0.9091(5) 0.0221(16) Uani 1 1 d . . . . .
C11 C 0.8263(8) 0.5778(6) 0.7608(4) 0.0200(15) Uani 1 1 d . . . . .
C13 C 0.3950(7) 0.3523(7) 0.9276(4) 0.0207(15) Uani 1 1 d . . . . .
H13 H 0.313664 0.332005 0.952351 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5219(7) 0.9252(6) 0.8223(4) 0.0203(15) Uani 1 1 d . . . . .
H15 H 0.535395 1.013886 0.828687 0.024 Uiso 1 1 calc R U . . .
C17 C 0.3788(7) 0.8518(6) 0.7991(4) 0.0181(15) Uani 1 1 d . . . . .
C18 C 0.8349(8) 0.2293(7) 0.7580(4) 0.0246(16) Uani 1 1 d . . . . .
C20 C 0.9279(7) 0.6204(6) 0.8321(4) 0.0181(15) Uani 1 1 d . . . . .
H20 H 1.022085 0.663399 0.829103 0.022 Uiso 1 1 calc R U . . .
C22 C 0.2493(8) 0.5026(7) 0.8757(5) 0.0289(18) Uani 1 1 d . . . . .
H22A H 0.279208 0.594394 0.892627 0.043 Uiso 1 1 calc R U . . .
H22B H 0.183903 0.473496 0.909911 0.043 Uiso 1 1 calc R U . . .
H22C H 0.196963 0.478726 0.819178 0.043 Uiso 1 1 calc R U . . .
C24 C 1.0106(8) 0.6891(7) 0.9851(4) 0.0224(16) Uani 1 1 d . . . . .
H24A H 0.955200 0.742390 1.016698 0.034 Uiso 1 1 calc R U . . .
H24B H 1.089667 0.742399 0.969664 0.034 Uiso 1 1 calc R U . . .
H24C H 1.053570 0.635601 1.017630 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5640(8) 0.1813(7) 0.6980(4) 0.0261(17) Uani 1 1 d . . . . .
C14 C 0.8526(8) 0.6202(8) 0.6855(4) 0.0287(18) Uani 1 1 d . . . . .
H14A H 0.826652 0.547584 0.639112 0.043 Uiso 1 1 calc R U . . .
H14B H 0.956943 0.658187 0.692552 0.043 Uiso 1 1 calc R U . . .
H14C H 0.791200 0.682433 0.676044 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4197(8) 0.6313(7) 0.5780(4) 0.0268(17) Uani 1 1 d . . . . .
C16 C 0.9851(9) 0.1919(8) 0.7534(5) 0.0330(19) Uani 1 1 d . . . . .
H16A H 1.049086 0.257934 0.738030 0.049 Uiso 1 1 calc R U . . .
H16B H 0.971780 0.112533 0.712989 0.049 Uiso 1 1 calc R U . . .
H16C H 1.030770 0.181350 0.806323 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2456(8) 0.4577(7) 0.6023(5) 0.0279(17) Uani 1 1 d . . . . .
C1 C 0.7970(8) 0.9507(7) 0.8691(5) 0.0259(17) Uani 1 1 d . . . . .
C10 C 0.2463(8) 0.9225(7) 0.7993(5) 0.0273(17) Uani 1 1 d . . . . .
C19 C 0.4972(8) 0.1943(7) 0.9946(5) 0.0267(17) Uani 1 1 d . . . . .
H19A H 0.585866 0.156682 1.000459 0.040 Uiso 1 1 calc R U . . .
H19B H 0.410308 0.127844 0.970611 0.040 Uiso 1 1 calc R U . . .
H19C H 0.486154 0.239364 1.047880 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7097(9) 0.1613(8) 0.7025(5) 0.0336(19) Uani 1 1 d . . . . .
H6 H 0.724562 0.093113 0.662976 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2926(9) 0.5345(8) 0.5521(5) 0.037(2) Uani 1 1 d . . . . .
H21 H 0.237168 0.521151 0.498857 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4398(9) 0.0932(7) 0.6353(5) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.409259 0.017608 0.654379 0.054 Uiso 1 1 calc R U . . .
H12B H 0.473906 0.069333 0.584383 0.054 Uiso 1 1 calc R U . . .
H12C H 0.355711 0.135757 0.626404 0.054 Uiso 1 1 calc R U . . .
C23 C 0.1049(9) 0.3554(7) 0.5676(5) 0.0334(19) Uani 1 1 d . . . . .
C4 C 0.4538(10) 0.7076(8) 0.5159(5) 0.037(2) Uani 1 1 d . . . . .


_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
Rh1 O10 2.024(5) . ?
Rh1 O9 2.018(5) . ?
Rh1 O5 1.995(5) . ?
Rh1 O7 2.010(5) . ?
Rh1 O6 1.985(5) . ?
Rh1 O8 2.038(4) . ?
Mn1 O10 2.351(4) . ?
Mn1 O4 2.143(5) . ?
Mn1 O8 2.208(4) . ?
Mn1 O1 2.133(5) . ?
Mn1 O3 2.212(5) . ?
Mn1 O2 2.145(5) . ?
O10 C11 1.325(8) . ?
F1 C1 1.349(8) . ?
O9 C9 1.295(8) . ?
F4 C10 1.352(8) . ?
O5 C18 1.289(9) . ?
O7 C2 1.282(8) . ?
O6 C25 1.299(8) . ?
O4 C5 1.266(8) . ?
O8 C7 1.328(8) . ?
O1 C3 1.258(9) . ?
F6 C10 1.353(9) . ?
F8 C10 1.321(9) . ?
O3 C17 1.271(8) . ?
O2 C8 1.255(9) . ?
F10 C4 1.321(9) . ?
F12 C1 1.351(9) . ?
F3 C23 1.328(10) . ?
F7 C1 1.329(9) . ?
F2 C23 1.342(9) . ?
F9 C4 1.342(10) . ?
F5 C4 1.335(10) . ?
F11 C23 1.329(9) . ?
C2 C13 1.418(9) . ?
C2 C19 1.514(9) . ?
C5 C15 1.401(9) . ?
C5 C1 1.528(9) . ?
C7 C13 1.378(10) . ?
C7 C22 1.507(9) . ?
C9 C20 1.408(10) . ?
C9 C24 1.525(10) . ?
C11 C20 1.374(10) . ?
C11 C14 1.511(9) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C17 1.407(9) . ?
C17 C10 1.559(9) . ?
C18 C16 1.530(10) . ?
C18 C6 1.390(11) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C6 1.403(11) . ?
C25 C12 1.514(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 C21 1.417(11) . ?
C8 C4 1.535(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C3 C21 1.404(11) . ?
C3 C23 1.546(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6 0.9500 . ?
C21 H21 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
O10 Rh1 O8 85.07(17) . . ?
O9 Rh1 O10 92.03(18) . . ?
O9 Rh1 O8 92.62(18) . . ?
O5 Rh1 O10 91.07(18) . . ?
O5 Rh1 O9 86.35(19) . . ?
O5 Rh1 O7 88.16(18) . . ?
O5 Rh1 O8 175.96(19) . . ?
O7 Rh1 O10 177.98(19) . . ?
O7 Rh1 O9 89.79(19) . . ?
O7 Rh1 O8 95.75(17) . . ?
O6 Rh1 O10 89.16(18) . . ?
O6 Rh1 O9 177.67(19) . . ?
O6 Rh1 O5 95.64(19) . . ?
O6 Rh1 O7 89.06(19) . . ?
O6 Rh1 O8 85.48(19) . . ?
O4 Mn1 O10 80.23(17) . . ?
O4 Mn1 O8 94.51(18) . . ?
O4 Mn1 O3 80.41(18) . . ?
O4 Mn1 O2 91.32(19) . . ?
O8 Mn1 O10 73.98(16) . . ?
O8 Mn1 O3 105.70(18) . . ?
O1 Mn1 O10 107.75(18) . . ?
O1 Mn1 O4 171.24(19) . . ?
O1 Mn1 O8 91.27(18) . . ?
O1 Mn1 O3 91.70(19) . . ?
O1 Mn1 O2 84.74(19) . . ?
O3 Mn1 O10 160.55(18) . . ?
O2 Mn1 O10 93.13(18) . . ?
O2 Mn1 O8 164.69(19) . . ?
O2 Mn1 O3 89.22(19) . . ?
Rh1 O10 Mn1 98.09(17) . . ?
C11 O10 Rh1 118.7(4) . . ?
C11 O10 Mn1 119.6(4) . . ?
C9 O9 Rh1 120.8(5) . . ?
C18 O5 Rh1 121.8(5) . . ?
C2 O7 Rh1 120.9(4) . . ?
C25 O6 Rh1 122.7(5) . . ?
C5 O4 Mn1 128.6(4) . . ?
Rh1 O8 Mn1 102.44(18) . . ?
C7 O8 Rh1 121.0(4) . . ?
C7 O8 Mn1 133.2(4) . . ?
C3 O1 Mn1 128.1(5) . . ?
C17 O3 Mn1 125.2(4) . . ?
C8 O2 Mn1 127.7(5) . . ?
O7 C2 C13 127.8(6) . . ?
O7 C2 C19 115.1(6) . . ?
C13 C2 C19 117.1(6) . . ?
O4 C5 C15 127.6(6) . . ?
O4 C5 C1 113.5(6) . . ?
C15 C5 C1 118.8(6) . . ?
O8 C7 C13 125.3(6) . . ?
O8 C7 C22 114.0(6) . . ?
C13 C7 C22 120.8(6) . . ?
O9 C9 C20 125.4(7) . . ?
O9 C9 C24 114.2(6) . . ?
C20 C9 C24 120.3(6) . . ?
O10 C11 C20 125.6(6) . . ?
O10 C11 C14 113.3(6) . . ?
C20 C11 C14 121.0(6) . . ?
C2 C13 H13 115.8 . . ?
C7 C13 C2 128.3(6) . . ?
C7 C13 H13 115.8 . . ?
C5 C15 H15 120.0 . . ?
C5 C15 C17 120.0(6) . . ?
C17 C15 H15 120.0 . . ?
O3 C17 C15 129.5(6) . . ?
O3 C17 C10 113.0(6) . . ?
C15 C17 C10 117.4(6) . . ?
O5 C18 C16 113.4(7) . . ?
O5 C18 C6 126.6(7) . . ?
C6 C18 C16 120.0(7) . . ?
C9 C20 H20 116.7 . . ?
C11 C20 C9 126.6(6) . . ?
C11 C20 H20 116.7 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C24 H24A 109.5 . . ?
C9 C24 H24B 109.5 . . ?
C9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 C6 125.2(7) . . ?
O6 C25 C12 114.4(6) . . ?
C6 C25 C12 120.3(7) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C8 C21 128.1(7) . . ?
O2 C8 C4 116.3(7) . . ?
C21 C8 C4 115.6(7) . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
C18 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C3 C21 128.2(7) . . ?
O1 C3 C23 113.9(7) . . ?
C21 C3 C23 117.9(7) . . ?
F1 C1 F12 106.0(6) . . ?
F1 C1 C5 113.9(6) . . ?
F12 C1 C5 110.0(6) . . ?
F7 C1 F1 107.8(6) . . ?
F7 C1 F12 107.7(6) . . ?
F7 C1 C5 111.2(6) . . ?
F4 C10 F6 106.6(6) . . ?
F4 C10 C17 113.1(6) . . ?
F6 C10 C17 109.1(6) . . ?
F8 C10 F4 107.6(6) . . ?
F8 C10 F6 108.3(6) . . ?
F8 C10 C17 112.0(6) . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C6 C25 127.7(7) . . ?
C18 C6 H6 116.1 . . ?
C25 C6 H6 116.1 . . ?
C8 C21 H21 118.8 . . ?
C3 C21 C8 122.5(7) . . ?
C3 C21 H21 118.8 . . ?
C25 C12 H12A 109.5 . . ?
C25 C12 H12B 109.5 . . ?
C25 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F3 C23 F2 106.1(6) . . ?
F3 C23 F11 107.4(7) . . ?
F3 C23 C3 111.4(7) . . ?
F2 C23 C3 110.4(7) . . ?
F11 C23 F2 107.7(7) . . ?
F11 C23 C3 113.5(6) . . ?
F10 C4 F9 106.9(7) . . ?
F10 C4 F5 106.9(7) . . ?
F10 C4 C8 114.6(7) . . ?
F9 C4 C8 110.3(7) . . ?
F5 C4 F9 106.3(8) . . ?
F5 C4 C8 111.4(7) . . ?

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
Rh1 O10 C11 C20 -21.3(8) . . . . ?
Rh1 O10 C11 C14 162.8(5) . . . . ?
Rh1 O9 C9 C20 10.9(9) . . . . ?
Rh1 O9 C9 C24 -172.6(4) . . . . ?
Rh1 O5 C18 C16 176.8(5) . . . . ?
Rh1 O5 C18 C6 -2.9(10) . . . . ?
Rh1 O7 C2 C13 -0.8(10) . . . . ?
Rh1 O7 C2 C19 177.3(5) . . . . ?
Rh1 O6 C25 C6 1.6(10) . . . . ?
Rh1 O6 C25 C12 -179.6(5) . . . . ?
Rh1 O8 C7 C13 9.5(9) . . . . ?
Rh1 O8 C7 C22 -170.1(5) . . . . ?
Mn1 O10 C11 C20 98.4(7) . . . . ?
Mn1 O10 C11 C14 -77.5(6) . . . . ?
Mn1 O4 C5 C15 21.2(10) . . . . ?
Mn1 O4 C5 C1 -160.5(5) . . . . ?
Mn1 O8 C7 C13 164.8(5) . . . . ?
Mn1 O8 C7 C22 -14.9(9) . . . . ?
Mn1 O1 C3 C21 4.6(12) . . . . ?
Mn1 O1 C3 C23 -174.0(5) . . . . ?
Mn1 O3 C17 C15 -16.8(10) . . . . ?
Mn1 O3 C17 C10 167.7(4) . . . . ?
Mn1 O2 C8 C21 -6.9(12) . . . . ?
Mn1 O2 C8 C4 172.2(5) . . . . ?
O10 C11 C20 C9 -7.5(11) . . . . ?
O9 C9 C20 C11 13.9(11) . . . . ?
O5 C18 C6 C25 -0.8(13) . . . . ?
O7 C2 C13 C7 -4.6(13) . . . . ?
O6 C25 C6 C18 1.5(13) . . . . ?
O4 C5 C15 C17 4.2(11) . . . . ?
O4 C5 C1 F1 -175.1(6) . . . . ?
O4 C5 C1 F12 66.0(8) . . . . ?
O4 C5 C1 F7 -53.1(8) . . . . ?
O8 C7 C13 C2 -0.7(12) . . . . ?
O1 C3 C21 C8 1.2(14) . . . . ?
O1 C3 C23 F3 60.2(9) . . . . ?
O1 C3 C23 F2 -57.4(9) . . . . ?
O1 C3 C23 F11 -178.3(7) . . . . ?
O3 C17 C10 F4 -168.5(6) . . . . ?
O3 C17 C10 F6 73.1(8) . . . . ?
O3 C17 C10 F8 -46.8(8) . . . . ?
O2 C8 C21 C3 0.0(14) . . . . ?
O2 C8 C4 F10 143.3(7) . . . . ?
O2 C8 C4 F9 -96.0(9) . . . . ?
O2 C8 C4 F5 21.7(11) . . . . ?
C5 C15 C17 O3 -5.7(12) . . . . ?
C5 C15 C17 C10 169.7(6) . . . . ?
C15 C5 C1 F1 3.4(9) . . . . ?
C15 C5 C1 F12 -115.5(7) . . . . ?
C15 C5 C1 F7 125.4(7) . . . . ?
C15 C17 C10 F4 15.4(9) . . . . ?
C15 C17 C10 F6 -103.0(7) . . . . ?
C15 C17 C10 F8 137.1(7) . . . . ?
C22 C7 C13 C2 178.9(7) . . . . ?
C24 C9 C20 C11 -162.4(7) . . . . ?
C14 C11 C20 C9 168.0(7) . . . . ?
C16 C18 C6 C25 179.5(8) . . . . ?
C1 C5 C15 C17 -174.0(6) . . . . ?
C19 C2 C13 C7 177.4(7) . . . . ?
C21 C8 C4 F10 -37.5(11) . . . . ?
C21 C8 C4 F9 83.2(9) . . . . ?
C21 C8 C4 F5 -159.1(8) . . . . ?
C21 C3 C23 F3 -118.5(8) . . . . ?
C21 C3 C23 F2 123.9(8) . . . . ?
C21 C3 C23 F11 2.9(11) . . . . ?
C12 C25 C6 C18 -177.1(8) . . . . ?
C23 C3 C21 C8 179.8(8) . . . . ?
C4 C8 C21 C3 -179.1(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 114.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_Rh(acac)3Co(hfac)2
_database_code_depnum_ccdc_archive 'CCDC 2468533'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2025-06-30 deposited with the CCDC.	2025-09-04 downloaded from the CCDC.
;

#=============================================================
# start Validation Reply Form

_vrf_PLAT605_Rhacac3Cohfac2      
;
RESPONSE: 
The small void was examined using Olex2's solvent 
mask routine, which revealed no significant residual 
electron density, indicating that there are likely no 
missing free molecules omitted from the structural 
model. The small void in the structure is probably 
due to the loose packing of molecules.
;

_vrf_PLAT868_Rhacac3Cohfac2      
;
RESPONSE: 
The small void was examined using Olex2's solvent 
mask routine, which revealed no significant residual 
electron density, indicating that there are likely no 
missing free molecules omitted from the structural 
model. The small void in the structure is probably 
due to the loose packing of molecules.
;

_vrf_PLAT906_Rhacac3Cohfac2      
;
RESPONSE: 
The K value is large only for weak reflections with
Fc/Fcmax lower than 0.020.
;

# end Validation Reply Form 
#==============================================================


_audit_creation_date             2019-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 Co F12 O10 Rh'
_chemical_formula_sum            'C25 H23 Co F12 O10 Rh'
_chemical_formula_weight         873.27
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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                   9.3721(8)
_cell_length_b                   10.8813(9)
_cell_length_c                   17.0276(15)
_cell_angle_alpha                101.894(2)
_cell_angle_beta                 101.188(2)
_cell_angle_gamma                98.108(2)
_cell_volume                     1637.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.65
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
wR2(int) was 0.0641 before and 0.0501 
after correction. The Ratio of 
minimum to maximum transmission 
is 0.8459. The λ/2 correction 
factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39788
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.684
_diffrn_reflns_theta_min         2.946
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11725
_reflns_number_total             14903
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (bruker, 2016)'
_computing_data_collection       'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.911
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         14903
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.070
_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)+(0.0163P)²+2.6378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F00H-C01D \\sim F0AA-C01D
 with sigma of 0.02
 F00M-C01D \\sim F1AA-C01D
 with sigma of 0.02
 F00N-C01D \\sim F2AA-C01D
 with sigma of 0.02
 F00M-C01D \\sim F1AA-C01D \\sim F00N-C01D \\sim F2AA-C01D \\sim F00H-C01D
\\sim F0AA-C01D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F00H \\sim F00M \\sim F00N \\sim C01D \\sim F0AA \\sim F1AA \\sim F2AA: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 F00H, F00M, F00N, C01D, F0AA, F1AA, F2AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F0AA)=Sof(F1AA)=Sof(F2AA)=1-FVAR(1)
 Sof(F00H)=Sof(F00M)=Sof(F00N)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00V(H00V), C00Y(H00Y), C019(H019), C01A(H01M)
6.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C010(H01A,H01B,H01C), C012(H01D,H01E,H01F), C014(H01G,
 H01H,H01I), C018(H01J,H01K,H01L), C01B(H01N,H01O,H01P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Rh1 Rh 0.65294(2) 0.40077(2) 0.83124(2) 0.01213(3) Uani 1 1 d . . . . .
Co1 Co 0.48552(3) 0.60130(2) 0.75183(2) 0.01408(5) Uani 1 1 d . . . . .
O10 O 0.68042(15) 0.50404(12) 0.74835(8) 0.0140(2) Uani 1 1 d . . . . .
F11 F 0.78345(15) 1.07434(12) 0.88919(10) 0.0286(3) Uani 1 1 d . . . . .
O9 O 0.79477(15) 0.53387(13) 0.92337(8) 0.0146(2) Uani 1 1 d . . . . .
F9 F 0.27475(15) 1.03679(13) 0.79807(10) 0.0321(3) Uani 1 1 d . . . . .
O5 O 0.82745(16) 0.32251(14) 0.81567(9) 0.0187(3) Uani 1 1 d . . . . .
O7 O 0.62124(16) 0.29359(13) 0.91063(9) 0.0161(3) Uani 1 1 d . . . . .
O6 O 0.50641(17) 0.26943(13) 0.74345(9) 0.0191(3) Uani 1 1 d . . . . .
O4 O 0.64264(15) 0.74650(12) 0.82673(9) 0.0149(2) Uani 1 1 d . . . . .
O8 O 0.48208(14) 0.49230(12) 0.84345(8) 0.0135(2) Uani 1 1 d . . . . .
O1 O 0.31740(17) 0.46521(14) 0.67840(9) 0.0207(3) Uani 1 1 d . . . . .
F7 F 0.18613(18) 0.90245(17) 0.86108(13) 0.0471(5) Uani 1 1 d . . . . .
F8 F 0.13081(18) 0.86141(16) 0.72879(13) 0.0510(5) Uani 1 1 d . . . . .
O3 O 0.33603(16) 0.72353(14) 0.77511(10) 0.0201(3) Uani 1 1 d . . . . .
O2 O 0.50946(17) 0.67459(14) 0.65248(9) 0.0208(3) Uani 1 1 d . . . . .
F4 F 0.4752(13) 0.6489(10) 0.4558(6) 0.057(2) Uani 0.579(17) 1 d D U P A 1
F10 F 0.88196(17) 0.92869(15) 0.82762(14) 0.0505(5) Uani 1 1 d . . . . .
F1 F 0.01097(19) 0.38411(19) 0.61452(12) 0.0527(5) Uani 1 1 d . . . . .
F12 F 0.8453(2) 0.92686(16) 0.94787(12) 0.0535(5) Uani 1 1 d . . . . .
F2 F 0.1398(2) 0.24896(15) 0.57547(13) 0.0546(5) Uani 1 1 d . . . . .
F5 F 0.3357(7) 0.7761(8) 0.4970(6) 0.0543(17) Uani 0.579(17) 1 d D U P A 1
F6 F 0.5631(7) 0.8186(5) 0.5550(3) 0.0444(13) Uani 0.579(17) 1 d D U P A 1
F3 F 0.0488(2) 0.3582(2) 0.49380(11) 0.0649(7) Uani 1 1 d . . . . .
C17 C 0.5049(2) 0.28827(18) 0.93852(12) 0.0162(3) Uani 1 1 d . . . . .
C9 C 0.6374(2) 0.86321(18) 0.83665(12) 0.0138(3) Uani 1 1 d . . . . .
C19 C 0.3799(2) 0.44867(18) 0.87807(12) 0.0157(3) Uani 1 1 d . . . . .
C22 C 0.9005(2) 0.60629(18) 0.90876(12) 0.0151(3) Uani 1 1 d . . . . .
C24 C 0.8118(2) 0.57503(18) 0.75743(12) 0.0157(3) Uani 1 1 d . . . . .
C18 C 0.3894(2) 0.35628(19) 0.92275(13) 0.0185(4) Uani 1 1 d . . . . .
H18 H 0.307275 0.335958 0.945894 0.022 Uiso 1 1 calc R . . . .
C8 C 0.5133(2) 0.91903(18) 0.81987(13) 0.0165(3) Uani 1 1 d . . . . .
H8 H 0.525114 1.008897 0.825968 0.020 Uiso 1 1 calc R . . . .
C7 C 0.3714(2) 0.84305(19) 0.79410(13) 0.0168(3) Uani 1 1 d . . . . .
C12 C 0.8178(3) 0.2238(2) 0.75736(14) 0.0235(4) Uani 1 1 d . . . . .
C23 C 0.9182(2) 0.61661(19) 0.82956(12) 0.0166(3) Uani 1 1 d . . . . .
H23 H 1.013039 0.656246 0.826093 0.020 Uiso 1 1 calc R . . . .
C20 C 0.2440(2) 0.5074(2) 0.86814(15) 0.0236(4) Uani 1 1 d . . . . .
H20A H 0.272279 0.600201 0.889958 0.035 Uiso 1 1 calc GR . . . .
H20C H 0.176126 0.471883 0.898432 0.035 Uiso 1 1 calc GR . . . .
H20B H 0.194912 0.488359 0.809530 0.035 Uiso 1 1 calc GR . . . .
C21 C 1.0114(2) 0.6877(2) 0.98322(13) 0.0215(4) Uani 1 1 d . . . . .
H21C H 0.960072 0.735644 1.020537 0.032 Uiso 1 1 calc GR . . . .
H21B H 1.080532 0.747661 0.966205 0.032 Uiso 1 1 calc GR . . . .
H21A H 1.066362 0.633156 1.011694 0.032 Uiso 1 1 calc GR . . . .
C14 C 0.5459(3) 0.1782(2) 0.69733(13) 0.0235(4) Uani 1 1 d . . . . .
C25 C 0.8359(3) 0.6147(2) 0.68116(13) 0.0263(5) Uani 1 1 d . . . . .
H25A H 0.792246 0.543583 0.632891 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.942359 0.638317 0.685175 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.788781 0.688338 0.675507 0.039 Uiso 1 1 calc GR . . . .
C4 C 0.4181(3) 0.6438(2) 0.58460(13) 0.0222(4) Uani 1 1 d . . . . .
C11 C 0.9646(3) 0.1843(2) 0.75286(18) 0.0335(6) Uani 1 1 d . . . . .
H11C H 1.027362 0.249620 0.736317 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.948011 0.102441 0.712250 0.050 Uiso 1 1 calc GR . . . .
H11A H 1.013613 0.175023 0.807077 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.2522(2) 0.4672(2) 0.60689(13) 0.0219(4) Uani 1 1 d . . . . .
C10 C 0.7881(2) 0.95029(19) 0.87579(15) 0.0233(4) Uani 1 1 d . . . . .
C6 C 0.2394(2) 0.9123(2) 0.79419(17) 0.0271(5) Uani 1 1 d . . . . .
C16 C 0.4924(3) 0.1988(2) 0.99467(13) 0.0226(4) Uani 1 1 d . . . . .
H16B H 0.582512 0.162485 1.003410 0.034 Uiso 1 1 calc GR . . . .
H16C H 0.406542 0.129688 0.969356 0.034 Uiso 1 1 calc GR . . . .
H16A H 0.480174 0.246032 1.047775 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.6897(3) 0.1551(2) 0.70143(15) 0.0288(5) Uani 1 1 d . . . . .
H13 H 0.700908 0.084345 0.661396 0.035 Uiso 1 1 calc R . . . .
C3 C 0.2901(3) 0.5493(2) 0.55859(14) 0.0300(5) Uani 1 1 d . . . . .
H3 H 0.226950 0.541035 0.506153 0.036 Uiso 1 1 calc R . . . .
C15 C 0.4199(3) 0.0892(2) 0.63340(16) 0.0352(6) Uani 1 1 d . . . . .
H15A H 0.399012 0.008264 0.649500 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.447014 0.072906 0.579938 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.331641 0.128340 0.629106 0.053 Uiso 1 1 calc GR . . . .
C1 C 0.1122(3) 0.3634(2) 0.57139(15) 0.0299(5) Uani 1 1 d . . . . .
C5 C 0.4530(3) 0.7199(2) 0.52179(14) 0.0303(5) Uani 1 1 d D U . . .
F4X F 0.4319(13) 0.6432(13) 0.4464(6) 0.0362(17) Uani 0.421(17) 1 d D U P A 2
F5X F 0.3768(15) 0.8041(9) 0.5153(7) 0.056(2) Uani 0.421(17) 1 d D U P A 2
F6X F 0.6001(10) 0.7678(15) 0.5374(6) 0.065(3) Uani 0.421(17) 1 d D U P A 2


_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
Rh1 O10 2.0085(13) . ?
Rh1 O9 2.0091(14) . ?
Rh1 O5 1.9846(14) . ?
Rh1 O7 1.9961(13) . ?
Rh1 O6 1.9829(15) . ?
Rh1 O8 2.0231(13) . ?
Co1 O10 2.2409(14) . ?
Co1 O4 2.0188(14) . ?
Co1 O8 2.1479(13) . ?
Co1 O1 2.0132(15) . ?
Co1 O3 2.1007(15) . ?
Co1 O2 2.0496(15) . ?
O10 C24 1.321(2) . ?
F11 C10 1.330(2) . ?
O9 C22 1.273(2) . ?
F9 C6 1.333(3) . ?
O5 C12 1.283(3) . ?
O7 C17 1.270(2) . ?
O6 C14 1.278(3) . ?
O4 C9 1.255(2) . ?
O8 C19 1.303(2) . ?
O1 C2 1.258(2) . ?
F7 C6 1.347(3) . ?
F8 C6 1.315(3) . ?
O3 C7 1.253(2) . ?
O2 C4 1.247(3) . ?
F4 C5 1.296(8) . ?
F10 C10 1.327(3) . ?
F1 C1 1.324(3) . ?
F12 C10 1.331(3) . ?
F2 C1 1.320(3) . ?
F5 C5 1.370(6) . ?
F6 C5 1.323(5) . ?
F3 C1 1.325(3) . ?
C17 C18 1.409(3) . ?
C17 C16 1.507(3) . ?
C9 C8 1.395(3) . ?
C9 C10 1.527(3) . ?
C19 C18 1.383(3) . ?
C19 C20 1.499(3) . ?
C22 C23 1.415(3) . ?
C22 C21 1.496(3) . ?
C24 C23 1.369(3) . ?
C24 C25 1.497(3) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.399(3) . ?
C7 C6 1.537(3) . ?
C12 C11 1.509(3) . ?
C12 C13 1.384(4) . ?
C23 H23 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21A 0.9800 . ?
C14 C13 1.397(4) . ?
C14 C15 1.504(3) . ?
C25 H25A 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25B 0.9800 . ?
C4 C3 1.396(3) . ?
C4 C5 1.536(3) . ?
C11 H11C 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11A 0.9800 . ?
C2 C3 1.389(3) . ?
C2 C1 1.534(3) . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16A 0.9800 . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C5 F4X 1.341(9) . ?
C5 F5X 1.248(9) . ?
C5 F6X 1.357(7) . ?

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
O10 Rh1 O9 92.33(6) . . ?
O10 Rh1 O8 84.02(5) . . ?
O9 Rh1 O8 92.39(5) . . ?
O5 Rh1 O10 91.65(6) . . ?
O5 Rh1 O9 86.04(6) . . ?
O5 Rh1 O7 88.38(6) . . ?
O5 Rh1 O8 175.34(6) . . ?
O7 Rh1 O10 178.12(6) . . ?
O7 Rh1 O9 89.55(6) . . ?
O7 Rh1 O8 95.99(5) . . ?
O6 Rh1 O10 89.30(6) . . ?
O6 Rh1 O9 177.43(6) . . ?
O6 Rh1 O5 95.90(6) . . ?
O6 Rh1 O7 88.82(6) . . ?
O6 Rh1 O8 85.80(6) . . ?
O4 Co1 O10 82.16(5) . . ?
O4 Co1 O8 94.13(5) . . ?
O4 Co1 O3 85.47(6) . . ?
O4 Co1 O2 90.19(6) . . ?
O8 Co1 O10 75.84(5) . . ?
O1 Co1 O10 102.24(6) . . ?
O1 Co1 O4 175.60(6) . . ?
O1 Co1 O8 87.01(6) . . ?
O1 Co1 O3 90.13(6) . . ?
O1 Co1 O2 89.57(6) . . ?
O3 Co1 O10 167.51(6) . . ?
O3 Co1 O8 103.41(6) . . ?
O2 Co1 O10 93.28(6) . . ?
O2 Co1 O8 167.60(6) . . ?
O2 Co1 O3 88.50(6) . . ?
Rh1 O10 Co1 98.65(5) . . ?
C24 O10 Rh1 118.40(12) . . ?
C24 O10 Co1 118.44(11) . . ?
C22 O9 Rh1 120.55(13) . . ?
C12 O5 Rh1 121.87(15) . . ?
C17 O7 Rh1 120.73(12) . . ?
C14 O6 Rh1 121.57(15) . . ?
C9 O4 Co1 125.51(12) . . ?
Rh1 O8 Co1 101.30(6) . . ?
C19 O8 Rh1 120.37(12) . . ?
C19 O8 Co1 133.95(12) . . ?
C2 O1 Co1 124.78(14) . . ?
C7 O3 Co1 123.58(13) . . ?
C4 O2 Co1 124.42(14) . . ?
O7 C17 C18 127.21(17) . . ?
O7 C17 C16 114.94(18) . . ?
C18 C17 C16 117.85(18) . . ?
O4 C9 C8 128.14(17) . . ?
O4 C9 C10 113.13(16) . . ?
C8 C9 C10 118.67(17) . . ?
O8 C19 C18 125.19(18) . . ?
O8 C19 C20 115.41(17) . . ?
C18 C19 C20 119.40(17) . . ?
O9 C22 C23 125.49(18) . . ?
O9 C22 C21 115.48(17) . . ?
C23 C22 C21 119.02(17) . . ?
O10 C24 C23 125.33(17) . . ?
O10 C24 C25 114.09(18) . . ?
C23 C24 C25 120.51(18) . . ?
C17 C18 H18 115.7 . . ?
C19 C18 C17 128.58(18) . . ?
C19 C18 H18 115.7 . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.21(17) . . ?
C7 C8 H8 119.9 . . ?
O3 C7 C8 128.49(18) . . ?
O3 C7 C6 114.19(17) . . ?
C8 C7 C6 117.17(17) . . ?
O5 C12 C11 113.6(2) . . ?
O5 C12 C13 126.4(2) . . ?
C13 C12 C11 120.0(2) . . ?
C22 C23 H23 116.8 . . ?
C24 C23 C22 126.33(18) . . ?
C24 C23 H23 116.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21A 109.5 . . ?
H21C C21 H21B 109.5 . . ?
H21C C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
O6 C14 C13 126.8(2) . . ?
O6 C14 C15 114.0(2) . . ?
C13 C14 C15 119.2(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
O2 C4 C3 128.5(2) . . ?
O2 C4 C5 115.12(19) . . ?
C3 C4 C5 116.37(19) . . ?
C12 C11 H11C 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11A 109.5 . . ?
H11C C11 H11B 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
O1 C2 C3 128.7(2) . . ?
O1 C2 C1 113.13(19) . . ?
C3 C2 C1 118.12(19) . . ?
F11 C10 F12 107.6(2) . . ?
F11 C10 C9 113.80(17) . . ?
F10 C10 F11 107.07(18) . . ?
F10 C10 F12 107.6(2) . . ?
F10 C10 C9 110.38(19) . . ?
F12 C10 C9 110.22(18) . . ?
F9 C6 F7 106.8(2) . . ?
F9 C6 C7 113.50(17) . . ?
F7 C6 C7 108.86(18) . . ?
F8 C6 F9 107.9(2) . . ?
F8 C6 F7 107.5(2) . . ?
F8 C6 C7 112.0(2) . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16B C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
C12 C13 C14 127.2(2) . . ?
C12 C13 H13 116.4 . . ?
C14 C13 H13 116.4 . . ?
C4 C3 H3 118.9 . . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 H3 118.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 C1 F3 106.5(2) . . ?
F1 C1 C2 110.5(2) . . ?
F2 C1 F1 106.2(2) . . ?
F2 C1 F3 108.0(2) . . ?
F2 C1 C2 111.6(2) . . ?
F3 C1 C2 113.7(2) . . ?
F4 C5 F5 106.8(6) . . ?
F4 C5 F6 111.5(5) . . ?
F4 C5 C4 113.0(6) . . ?
F5 C5 C4 109.6(4) . . ?
F6 C5 F5 103.1(4) . . ?
F6 C5 C4 112.3(3) . . ?
F4X C5 C4 111.5(6) . . ?
F4X C5 F6X 100.6(7) . . ?
F5X C5 C4 113.5(6) . . ?
F5X C5 F4X 107.3(8) . . ?
F5X C5 F6X 111.9(6) . . ?
F6X C5 C4 111.2(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 108.6 0.0 ?

_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_Rh(acac)3Fe(hfac)2
_database_code_depnum_ccdc_archive 'CCDC 2468532'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2025-06-30 deposited with the CCDC.	2025-09-04 downloaded from the CCDC.
;

#=============================================================
# start Validation Reply Form

_vrf_PLAT605_Rhacac3Fehfac2      
;
RESPONSE: 
The small void was examined using Olex2's solvent 
mask routine, which revealed no significant residual 
electron density, indicating that there are likely no 
missing free molecules omitted from the structural 
model. The small void in the structure is probably 
due to the loose packing of molecules.
;

_vrf_PLAT868_Rhacac3Fehfac2      
;
RESPONSE: 
The small void was examined using Olex2's solvent 
mask routine, which revealed no significant residual 
electron density, indicating that there are likely no 
missing free molecules omitted from the structural 
model. The small void in the structure is probably 
due to the loose packing of molecules.
;

_vrf_PLAT906_Rhacac3Fehfac2      
;
RESPONSE: 
The K value is large only for weak reflections with
Fc/Fcmax lower than 0.020.
;

# end Validation Reply Form 
#==============================================================

_audit_creation_date             2025-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 F12 Fe O10 Rh'
_chemical_formula_sum            'C25 H23 F12 Fe O10 Rh'
_chemical_formula_weight         870.19
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Rh Rh -1.1178 0.9187 '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                   9.3525(7)
_cell_length_b                   10.8615(8)
_cell_length_c                   17.1401(14)
_cell_angle_alpha                101.427(3)
_cell_angle_beta                 100.816(2)
_cell_angle_gamma                98.018(2)
_cell_volume                     1647.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.6958
_exptl_absorpt_correction_T_min  0.6001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was 
used for absorption correction. 
wR2(int) was 0.0843 before 
and 0.0640 after correction. 
The Ratio of minimum to maximum 
transmission is 0.8625. 
The λ/2 correction factor is not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83366
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.060
_diffrn_reflns_theta_min         2.947
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11293
_reflns_number_total             14529
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V.8.37A (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V.8.37A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         14529
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.046
_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)+(0.0133P)²+3.8674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C25 \\sim F9 \\sim F11 \\sim F12 \\sim F9X \\sim F11X \\sim F12X: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C25, F9, F11, F12, F9X, F11X, F12X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F9X)=Sof(F11X)=Sof(F12X)=1-FVAR(1)
 Sof(F9)=Sof(F11)=Sof(F12)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C9(H9), C19(H19), C20(H20)
5.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Rh1 Rh 0.65486(2) 0.40228(2) 0.83217(2) 0.01117(4) Uani 1 1 d . . . . .
Fe1 Fe 0.48311(3) 0.60378(3) 0.74989(2) 0.01368(6) Uani 1 1 d . . . . .
O1 O 0.31647(19) 0.46753(15) 0.67583(10) 0.0204(3) Uani 1 1 d . . . . .
O2 O 0.50158(19) 0.67440(16) 0.64804(10) 0.0205(3) Uani 1 1 d . . . . .
O3 O 0.33746(17) 0.73183(15) 0.77725(11) 0.0188(3) Uani 1 1 d . . . . .
O4 O 0.64044(16) 0.74933(14) 0.82443(10) 0.0149(3) Uani 1 1 d . . . . .
O5 O 0.83105(18) 0.32482(15) 0.81754(10) 0.0176(3) Uani 1 1 d . . . . .
O6 O 0.51048(18) 0.27090(14) 0.74558(10) 0.0178(3) Uani 1 1 d . . . . .
O7 O 0.62165(17) 0.29533(14) 0.91143(9) 0.0156(3) Uani 1 1 d . . . . .
O8 O 0.48198(16) 0.49231(14) 0.84275(9) 0.0125(3) Uani 1 1 d . . . . .
O10 O 0.68422(17) 0.50574(14) 0.74974(9) 0.0132(3) Uani 1 1 d . . . . .
O9 O 0.79462(16) 0.53477(14) 0.92322(9) 0.0138(3) Uani 1 1 d . . . . .
C1 C 0.3796(2) 0.4495(2) 0.87801(13) 0.0149(4) Uani 1 1 d . . . . .
C2 C 0.8140(2) 0.5780(2) 0.75872(13) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.5052(2) 0.2904(2) 0.93965(13) 0.0160(4) Uani 1 1 d . . . . .
C4 C 0.6376(2) 0.86691(19) 0.83744(13) 0.0138(4) Uani 1 1 d . . . . .
C5 C 0.3894(2) 0.3580(2) 0.92360(14) 0.0178(4) Uani 1 1 d . . . . .
H5 H 0.307257 0.338196 0.947094 0.021 Uiso 1 1 calc R U . . .
C6 C 0.9005(2) 0.60739(19) 0.90865(13) 0.0139(4) Uani 1 1 d . . . . .
C7 C 0.9197(2) 0.6198(2) 0.83050(13) 0.0152(4) Uani 1 1 d . . . . .
H7 H 1.014314 0.660880 0.827245 0.018 Uiso 1 1 calc R U . . .
C8 C 0.8240(3) 0.2271(2) 0.76067(15) 0.0219(5) Uani 1 1 d . . . . .
C9 C 0.5152(2) 0.9255(2) 0.82451(14) 0.0162(4) Uani 1 1 d . . . . .
H9 H 0.527980 1.015960 0.833726 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3729(2) 0.8511(2) 0.79791(14) 0.0160(4) Uani 1 1 d . . . . .
C11 C 0.2433(3) 0.5085(2) 0.86753(17) 0.0233(5) Uani 1 1 d . . . . .
H11A H 0.271052 0.601239 0.888550 0.035 Uiso 1 1 calc R U . . .
H11B H 0.174714 0.473196 0.897731 0.035 Uiso 1 1 calc R U . . .
H11C H 0.195068 0.489510 0.809470 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8390(3) 0.6198(3) 0.68350(15) 0.0244(5) Uani 1 1 d . . . . .
H12A H 0.805429 0.547086 0.636232 0.037 Uiso 1 1 calc R U . . .
H12B H 0.944775 0.651887 0.689862 0.037 Uiso 1 1 calc R U . . .
H12C H 0.783153 0.687803 0.675126 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5521(3) 0.1796(2) 0.70073(14) 0.0230(5) Uani 1 1 d . . . . .
C14 C 0.4927(3) 0.2020(2) 0.99662(15) 0.0224(5) Uani 1 1 d . . . . .
H14A H 0.581786 0.163867 1.004458 0.034 Uiso 1 1 calc R U . . .
H14B H 0.405527 0.134277 0.973059 0.034 Uiso 1 1 calc R U . . .
H14C H 0.482633 0.250429 1.049379 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7902(3) 0.9504(2) 0.87504(17) 0.0223(5) Uani 1 1 d . . . . .
C16 C 1.0111(3) 0.6869(2) 0.98256(14) 0.0199(4) Uani 1 1 d . . . . .
H16A H 0.959276 0.733088 1.020222 0.030 Uiso 1 1 calc R U . . .
H16B H 1.079706 0.748202 0.965999 0.030 Uiso 1 1 calc R U . . .
H16C H 1.066595 0.631266 1.009810 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9718(3) 0.1885(3) 0.75630(19) 0.0317(6) Uani 1 1 d . . . . .
H17A H 1.030601 0.250311 0.734762 0.048 Uiso 1 1 calc R U . . .
H17B H 0.956069 0.103403 0.720231 0.048 Uiso 1 1 calc R U . . .
H17C H 1.024599 0.186918 0.811060 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4154(3) 0.6405(2) 0.57945(15) 0.0234(5) Uani 1 1 d . . . . .
C19 C 0.6964(3) 0.1572(2) 0.70532(16) 0.0285(5) Uani 1 1 d . . . . .
H19 H 0.709025 0.086453 0.666329 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2910(3) 0.5428(3) 0.55354(16) 0.0312(6) Uani 1 1 d . . . . .
H20 H 0.231590 0.529540 0.500108 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2522(3) 0.4645(2) 0.60405(15) 0.0230(5) Uani 1 1 d . . . . .
C22 C 0.4264(4) 0.0895(3) 0.63800(18) 0.0342(6) Uani 1 1 d . . . . .
H22A H 0.334271 0.122421 0.639094 0.051 Uiso 1 1 calc R U . . .
H22B H 0.415737 0.004973 0.650592 0.051 Uiso 1 1 calc R U . . .
H22C H 0.447769 0.082648 0.583630 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2409(3) 0.9210(2) 0.79931(17) 0.0239(5) Uani 1 1 d . . . . .
C24 C 0.1132(3) 0.3602(3) 0.57087(17) 0.0316(6) Uani 1 1 d . . . . .
F1 F 0.78734(16) 1.07504(13) 0.89186(10) 0.0278(3) Uani 1 1 d . . . . .
F2 F 0.27670(17) 1.04548(14) 0.80335(11) 0.0317(4) Uani 1 1 d . . . . .
F3 F 0.88135(18) 0.93095(16) 0.82449(14) 0.0456(5) Uani 1 1 d . . . . .
F4 F 0.13152(18) 0.87145(17) 0.73495(13) 0.0435(5) Uani 1 1 d . . . . .
F5 F 0.18790(19) 0.91032(18) 0.86618(13) 0.0421(5) Uani 1 1 d . . . . .
F6 F 0.8498(2) 0.92093(17) 0.94420(13) 0.0487(5) Uani 1 1 d . . . . .
F7 F 0.0111(2) 0.3831(2) 0.61321(14) 0.0525(5) Uani 1 1 d . . . . .
F8 F 0.1423(2) 0.24688(17) 0.57797(14) 0.0526(6) Uani 1 1 d . . . . .
F10 F 0.0512(3) 0.3517(2) 0.49343(13) 0.0714(8) Uani 1 1 d . . . . .
C25 C 0.4504(4) 0.7184(3) 0.51750(16) 0.0320(6) Uani 1 1 d . U . . .
F9 F 0.464(3) 0.6540(19) 0.4546(13) 0.068(5) Uani 0.40(3) 1 d . U P A 1
F11 F 0.3347(15) 0.7843(16) 0.4998(11) 0.063(3) Uani 0.40(3) 1 d . U P A 1
F12 F 0.5606(16) 0.8162(12) 0.5508(7) 0.045(3) Uani 0.40(3) 1 d . U P A 1
F9X F 0.4288(13) 0.6415(11) 0.4398(5) 0.0371(14) Uani 0.60(3) 1 d . U P A 2
F11X F 0.3738(19) 0.8039(9) 0.5127(6) 0.059(3) Uani 0.60(3) 1 d . U P A 2
F12X F 0.5967(11) 0.7682(18) 0.5330(6) 0.064(3) Uani 0.60(3) 1 d . U P A 2


_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
Rh1 O5 1.9860(15) . ?
Rh1 O6 1.9833(16) . ?
Rh1 O7 1.9937(15) . ?
Rh1 O8 2.0209(14) . ?
Rh1 O10 2.0056(15) . ?
Rh1 O9 2.0087(15) . ?
Fe1 O1 2.0248(16) . ?
Fe1 O2 2.0670(17) . ?
Fe1 O3 2.1260(16) . ?
Fe1 O4 2.0351(15) . ?
Fe1 O8 2.1829(15) . ?
Fe1 O10 2.2872(15) . ?
O1 C21 1.256(3) . ?
O2 C18 1.248(3) . ?
O3 C10 1.252(3) . ?
O4 C4 1.257(2) . ?
O5 C8 1.276(3) . ?
O6 C13 1.282(3) . ?
O7 C3 1.271(3) . ?
O8 C1 1.305(3) . ?
O10 C2 1.315(3) . ?
O9 C6 1.272(3) . ?
C1 C5 1.383(3) . ?
C1 C11 1.502(3) . ?
C2 C7 1.377(3) . ?
C2 C12 1.496(3) . ?
C3 C5 1.406(3) . ?
C3 C14 1.508(3) . ?
C4 C9 1.390(3) . ?
C4 C15 1.529(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(3) . ?
C6 C16 1.499(3) . ?
C7 H7 0.9500 . ?
C8 C17 1.510(4) . ?
C8 C19 1.391(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(3) . ?
C10 C23 1.538(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C19 1.396(4) . ?
C13 C22 1.511(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 F1 1.332(3) . ?
C15 F3 1.333(3) . ?
C15 F6 1.331(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.397(4) . ?
C18 C25 1.536(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 C24 1.534(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 F2 1.332(3) . ?
C23 F4 1.319(3) . ?
C23 F5 1.350(3) . ?
C24 F7 1.325(4) . ?
C24 F8 1.321(3) . ?
C24 F10 1.325(3) . ?
C25 F9 1.203(17) . ?
C25 F11 1.398(12) . ?
C25 F12 1.323(9) . ?
C25 F9X 1.387(10) . ?
C25 F11X 1.255(10) . ?
C25 F12X 1.355(8) . ?

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
O5 Rh1 O7 88.70(6) . . ?
O5 Rh1 O8 175.34(6) . . ?
O5 Rh1 O10 91.36(6) . . ?
O5 Rh1 O9 85.90(7) . . ?
O6 Rh1 O5 95.91(7) . . ?
O6 Rh1 O7 88.83(7) . . ?
O6 Rh1 O8 85.49(6) . . ?
O6 Rh1 O10 89.45(6) . . ?
O6 Rh1 O9 177.39(7) . . ?
O7 Rh1 O8 95.78(6) . . ?
O7 Rh1 O10 178.28(7) . . ?
O7 Rh1 O9 89.34(6) . . ?
O10 Rh1 O8 84.20(6) . . ?
O10 Rh1 O9 92.38(6) . . ?
O9 Rh1 O8 92.85(6) . . ?
O1 Fe1 O2 86.91(7) . . ?
O1 Fe1 O3 92.79(7) . . ?
O1 Fe1 O4 175.99(7) . . ?
O1 Fe1 O8 88.09(6) . . ?
O1 Fe1 O10 102.68(6) . . ?
O2 Fe1 O3 89.04(7) . . ?
O2 Fe1 O8 166.87(6) . . ?
O2 Fe1 O10 95.03(6) . . ?
O3 Fe1 O8 103.32(6) . . ?
O3 Fe1 O10 164.18(6) . . ?
O4 Fe1 O2 92.26(7) . . ?
O4 Fe1 O3 83.28(6) . . ?
O4 Fe1 O8 93.54(6) . . ?
O4 Fe1 O10 81.29(6) . . ?
O8 Fe1 O10 74.26(5) . . ?
C21 O1 Fe1 127.38(16) . . ?
C18 O2 Fe1 126.96(16) . . ?
C10 O3 Fe1 125.38(14) . . ?
C4 O4 Fe1 127.59(14) . . ?
C8 O5 Rh1 122.14(16) . . ?
C13 O6 Rh1 121.43(16) . . ?
C3 O7 Rh1 121.13(14) . . ?
Rh1 O8 Fe1 102.18(6) . . ?
C1 O8 Rh1 120.64(13) . . ?
C1 O8 Fe1 133.25(13) . . ?
Rh1 O10 Fe1 99.14(6) . . ?
C2 O10 Rh1 118.95(13) . . ?
C2 O10 Fe1 117.75(13) . . ?
C6 O9 Rh1 120.47(14) . . ?
O8 C1 C5 125.23(19) . . ?
O8 C1 C11 115.24(19) . . ?
C5 C1 C11 119.5(2) . . ?
O10 C2 C7 125.4(2) . . ?
O10 C2 C12 114.40(19) . . ?
C7 C2 C12 120.2(2) . . ?
O7 C3 C5 127.2(2) . . ?
O7 C3 C14 115.2(2) . . ?
C5 C3 C14 117.6(2) . . ?
O4 C4 C9 128.0(2) . . ?
O4 C4 C15 113.12(18) . . ?
C9 C4 C15 118.85(19) . . ?
C1 C5 C3 128.4(2) . . ?
C1 C5 H5 115.8 . . ?
C3 C5 H5 115.8 . . ?
O9 C6 C7 125.9(2) . . ?
O9 C6 C16 115.26(19) . . ?
C7 C6 C16 118.87(19) . . ?
C2 C7 C6 126.0(2) . . ?
C2 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
O5 C8 C17 114.0(2) . . ?
O5 C8 C19 126.2(2) . . ?
C19 C8 C17 119.8(2) . . ?
C4 C9 H9 120.1 . . ?
C4 C9 C10 119.86(19) . . ?
C10 C9 H9 120.1 . . ?
O3 C10 C9 128.1(2) . . ?
O3 C10 C23 114.25(19) . . ?
C9 C10 C23 117.46(19) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 C19 126.9(2) . . ?
O6 C13 C22 113.7(2) . . ?
C19 C13 C22 119.4(2) . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F1 C15 C4 113.47(18) . . ?
F1 C15 F3 107.3(2) . . ?
F3 C15 C4 110.4(2) . . ?
F6 C15 C4 110.3(2) . . ?
F6 C15 F1 107.6(2) . . ?
F6 C15 F3 107.5(2) . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 C20 127.8(2) . . ?
O2 C18 C25 115.2(2) . . ?
C20 C18 C25 117.0(2) . . ?
C8 C19 C13 127.2(2) . . ?
C8 C19 H19 116.4 . . ?
C13 C19 H19 116.4 . . ?
C18 C20 H20 119.2 . . ?
C21 C20 C18 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
O1 C21 C20 128.3(2) . . ?
O1 C21 C24 113.7(2) . . ?
C20 C21 C24 118.1(2) . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F2 C23 C10 113.29(19) . . ?
F2 C23 F5 106.7(2) . . ?
F4 C23 C10 112.0(2) . . ?
F4 C23 F2 108.0(2) . . ?
F4 C23 F5 107.4(2) . . ?
F5 C23 C10 109.1(2) . . ?
F7 C24 C21 110.4(2) . . ?
F8 C24 C21 111.4(2) . . ?
F8 C24 F7 106.5(3) . . ?
F8 C24 F10 108.1(3) . . ?
F10 C24 C21 113.5(2) . . ?
F10 C24 F7 106.7(3) . . ?
F9 C25 C18 113.5(10) . . ?
F9 C25 F11 108.5(13) . . ?
F9 C25 F12 113.8(11) . . ?
F11 C25 C18 108.3(7) . . ?
F12 C25 C18 111.9(5) . . ?
F12 C25 F11 99.8(8) . . ?
F9X C25 C18 111.9(6) . . ?
F11X C25 C18 113.0(5) . . ?
F11X C25 F9X 107.7(7) . . ?
F11X C25 F12X 110.9(6) . . ?
F12X C25 C18 111.5(4) . . ?
F12X C25 F9X 101.3(9) . . ?

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
Rh1 O5 C8 C17 175.93(16) . . . . ?
Rh1 O5 C8 C19 -4.0(3) . . . . ?
Rh1 O6 C13 C19 0.8(3) . . . . ?
Rh1 O6 C13 C22 -179.72(16) . . . . ?
Rh1 O7 C3 C5 -2.3(3) . . . . ?
Rh1 O7 C3 C14 177.90(15) . . . . ?
Rh1 O8 C1 C5 12.4(3) . . . . ?
Rh1 O8 C1 C11 -168.50(15) . . . . ?
Rh1 O10 C2 C7 -20.2(3) . . . . ?
Rh1 O10 C2 C12 162.80(15) . . . . ?
Rh1 O9 C6 C7 10.7(3) . . . . ?
Rh1 O9 C6 C16 -170.36(14) . . . . ?
Fe1 O1 C21 C20 9.7(4) . . . . ?
Fe1 O1 C21 C24 -169.85(18) . . . . ?
Fe1 O2 C18 C20 -3.8(4) . . . . ?
Fe1 O2 C18 C25 174.94(18) . . . . ?
Fe1 O3 C10 C9 -15.0(3) . . . . ?
Fe1 O3 C10 C23 169.75(15) . . . . ?
Fe1 O4 C4 C9 20.2(3) . . . . ?
Fe1 O4 C4 C15 -162.30(15) . . . . ?
Fe1 O8 C1 C5 165.81(17) . . . . ?
Fe1 O8 C1 C11 -15.1(3) . . . . ?
Fe1 O10 C2 C7 99.6(2) . . . . ?
Fe1 O10 C2 C12 -77.4(2) . . . . ?
O1 C21 C24 F7 64.5(3) . . . . ?
O1 C21 C24 F8 -53.6(3) . . . . ?
O1 C21 C24 F10 -175.8(3) . . . . ?
O2 C18 C20 C21 -3.1(5) . . . . ?
O2 C18 C25 F9 125.1(16) . . . . ?
O2 C18 C25 F11 -114.4(8) . . . . ?
O2 C18 C25 F12 -5.4(10) . . . . ?
O2 C18 C25 F9X 140.3(6) . . . . ?
O2 C18 C25 F11X -98.0(8) . . . . ?
O2 C18 C25 F12X 27.7(11) . . . . ?
O3 C10 C23 F2 -165.9(2) . . . . ?
O3 C10 C23 F4 -43.4(3) . . . . ?
O3 C10 C23 F5 75.5(3) . . . . ?
O4 C4 C9 C10 3.8(4) . . . . ?
O4 C4 C15 F1 -177.6(2) . . . . ?
O4 C4 C15 F3 61.9(3) . . . . ?
O4 C4 C15 F6 -56.8(3) . . . . ?
O5 C8 C19 C13 0.0(4) . . . . ?
O6 C13 C19 C8 1.8(4) . . . . ?
O7 C3 C5 C1 -4.2(4) . . . . ?
O8 C1 C5 C3 -2.0(4) . . . . ?
O10 C2 C7 C6 -9.0(4) . . . . ?
O9 C6 C7 C2 14.8(3) . . . . ?
C4 C9 C10 O3 -5.8(4) . . . . ?
C4 C9 C10 C23 169.3(2) . . . . ?
C9 C4 C15 F1 0.2(3) . . . . ?
C9 C4 C15 F3 -120.3(2) . . . . ?
C9 C4 C15 F6 121.0(2) . . . . ?
C9 C10 C23 F2 18.3(3) . . . . ?
C9 C10 C23 F4 140.8(2) . . . . ?
C9 C10 C23 F5 -100.4(2) . . . . ?
C11 C1 C5 C3 179.0(2) . . . . ?
C12 C2 C7 C6 167.8(2) . . . . ?
C14 C3 C5 C1 175.7(2) . . . . ?
C15 C4 C9 C10 -173.6(2) . . . . ?
C16 C6 C7 C2 -164.1(2) . . . . ?
C17 C8 C19 C13 -179.9(3) . . . . ?
C18 C20 C21 O1 0.0(5) . . . . ?
C18 C20 C21 C24 179.5(3) . . . . ?
C20 C18 C25 F9 -56.0(16) . . . . ?
C20 C18 C25 F11 64.5(9) . . . . ?
C20 C18 C25 F12 173.5(10) . . . . ?
C20 C18 C25 F9X -40.7(6) . . . . ?
C20 C18 C25 F11X 81.0(9) . . . . ?
C20 C18 C25 F12X -153.4(10) . . . . ?
C20 C21 C24 F7 -115.1(3) . . . . ?
C20 C21 C24 F8 126.9(3) . . . . ?
C20 C21 C24 F10 4.6(4) . . . . ?
C22 C13 C19 C8 -177.6(3) . . . . ?
C25 C18 C20 C21 178.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 113.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_Rh(acac)3
_database_code_depnum_ccdc_archive 'CCDC 2468534'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2025-06-30 deposited with the CCDC.	2025-09-04 downloaded from the CCDC.
;
_audit_creation_date             2025-05-30
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H21 O6 Rh'
_chemical_formula_sum            'C15 H21 O6 Rh'
_chemical_formula_weight         400.23
_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'
Rh Rh -1.1178 0.9187 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6520(3)
_cell_length_b                   7.41605(15)
_cell_length_c                   16.2743(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.865(2)
_cell_angle_gamma                90
_cell_volume                     1628.00(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19775
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.3210
_cell_measurement_theta_min      2.5320
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.112a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26471
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.169
_diffrn_reflns_theta_min         2.533
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  87.00   0.50   25.00    --   11.26  34.00 120.00  184
  2  ω    -64.00  18.00   0.50   25.00    --   11.26 -34.00 -36.00  164
  3  ω    -23.00  26.00   0.50   25.00    --   -9.86 -99.00-150.00   98
  4  ω    -65.00   5.00   0.50   25.00    --   11.26 -19.00 -30.00  140
  5  ω    -23.00  47.00   0.50   25.00    --   11.26 -99.00 -60.00  140
  6  ω    -23.00  26.00   0.50   25.00    --   -9.86 -99.00 -60.00   98
  7  ω    -65.00 -40.00   0.50   25.00    --   11.26 -19.00  30.00   50
  8  ω    -23.00  47.00   0.50   25.00    --   11.26 -99.00 150.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0494204000
_diffrn_orient_matrix_UB_12      0.0307190000
_diffrn_orient_matrix_UB_13      -0.0114250000
_diffrn_orient_matrix_UB_21      0.0112707000
_diffrn_orient_matrix_UB_22      0.0278344000
_diffrn_orient_matrix_UB_23      -0.0391838000
_diffrn_orient_matrix_UB_31      -0.0139943000
_diffrn_orient_matrix_UB_32      -0.0861694000
_diffrn_orient_matrix_UB_33      -0.0167509000
_diffrn_oxdiff_digest_hkl        
;
43295351713104aa6bf0c43bc666f4628a7c78
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4415
_reflns_number_total             4915
_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       'CrysAlisPro 1.171.44.112a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.112a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.112a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.037
_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)+(0.0225P)²+0.9722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0523
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Rh1-O3 \\sim Rh1-O3X
 with sigma of 0.02
 Rh1-O4 \\sim Rh1-O4X
 with sigma of 0.02
 O3-C7 \\sim O3X-C7X
 with sigma of 0.02
 O4-C9 \\sim O4X-C9X
 with sigma of 0.02
 C9-C8 \\sim C9X-C8X
 with sigma of 0.02
 C9-C10 \\sim C9X-C10X
 with sigma of 0.02
 C7-C8 \\sim C7X-C8X
 with sigma of 0.02
 C7-C6 \\sim C7X-C6X
 with sigma of 0.02
 Rh1-C9 \\sim Rh1-C9X
 with sigma of 0.04
 Rh1-C7 \\sim Rh1-C7X
 with sigma of 0.04
 O3-C8 \\sim O3X-C8X
 with sigma of 0.04
 O3-C6 \\sim O3X-C6X
 with sigma of 0.04
 O4-C8 \\sim O4X-C8X
 with sigma of 0.04
 O4-C10 \\sim O4X-C10X
 with sigma of 0.04
 C9-C7 \\sim C9X-C7X
 with sigma of 0.04
 C8-C10 \\sim C8X-C10X
 with sigma of 0.04
 C8-C6 \\sim C8X-C6X
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O3 \\sim O4 \\sim C9 \\sim C7 \\sim C8 \\sim C10 \\sim C6 \\sim C6X \\sim C7X
\\sim O3X \\sim O4X \\sim C9X \\sim C8X \\sim C10X: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C6X)=Sof(H6XA)=Sof(H6XB)=Sof(H6XC)=Sof(C7X)=Sof(O3X)=Sof(O4X)=Sof(C9X)=
 Sof(C8X)=Sof(H8X)=Sof(C10X)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(O3)=Sof(O4)=Sof(C9)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3), C8(H8), C8X(H8X)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C5(H5A,H5B,H5C),
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C6X(H6XA,H6XB,H6XC), C10X(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Rh1 Rh 0.26188(2) 0.73198(2) 0.53250(2) 0.01935(4) Uani 1 1 d D . . . .
O5 O 0.28823(7) 0.98057(15) 0.57724(6) 0.0229(2) Uani 1 1 d . . . . .
O1 O 0.12719(7) 0.81625(14) 0.48043(6) 0.01953(19) Uani 1 1 d . . . . .
O2 O 0.24647(8) 0.48321(15) 0.48428(6) 0.0262(2) Uani 1 1 d . . . . .
O6 O 0.19996(8) 0.64160(14) 0.62817(6) 0.0227(2) Uani 1 1 d . . . . .
O3 O 0.3118(4) 0.8361(6) 0.4308(4) 0.0174(8) Uani 0.549(4) 1 d D U P A 1
O4 O 0.3988(3) 0.6797(5) 0.5913(3) 0.0187(7) Uani 0.549(4) 1 d D U P A 1
C2 C 0.06342(10) 0.70907(19) 0.44111(9) 0.0190(2) Uani 1 1 d . . . . .
C12 C 0.26753(10) 1.0283(2) 0.64814(9) 0.0210(3) Uani 1 1 d . . . . .
C14 C 0.19227(10) 0.74128(19) 0.69087(9) 0.0195(3) Uani 1 1 d . . . . .
C4 C 0.16567(11) 0.4292(2) 0.44111(9) 0.0231(3) Uani 1 1 d . . . . .
C1 C -0.03603(10) 0.7935(2) 0.41134(10) 0.0259(3) Uani 1 1 d . . . . .
H1A H -0.053204 0.875816 0.454015 0.039 Uiso 1 1 calc R U . . .
H1B H -0.086475 0.698808 0.400693 0.039 Uiso 1 1 calc R U . . .
H1C H -0.033134 0.860729 0.359936 0.039 Uiso 1 1 calc R U . . .
C13 C 0.22422(10) 0.9199(2) 0.70297(9) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.215490 0.973654 0.754326 0.027 Uiso 1 1 calc R U . . .
C3 C 0.07837(11) 0.5285(2) 0.42170(9) 0.0224(3) Uani 1 1 d . . . . .
H3 H 0.023003 0.466567 0.392035 0.027 Uiso 1 1 calc R U . . .
C11 C 0.29389(12) 1.2210(2) 0.67047(10) 0.0280(3) Uani 1 1 d . . . . .
H11A H 0.365623 1.230900 0.688150 0.042 Uiso 1 1 calc R U . . .
H11B H 0.259231 1.259400 0.715929 0.042 Uiso 1 1 calc R U . . .
H11C H 0.273985 1.298109 0.621872 0.042 Uiso 1 1 calc R U . . .
C15 C 0.14196(12) 0.6525(2) 0.75659(9) 0.0264(3) Uani 1 1 d . . . . .
H15A H 0.124256 0.528298 0.739888 0.040 Uiso 1 1 calc R U . . .
H15B H 0.081822 0.719810 0.762979 0.040 Uiso 1 1 calc R U . . .
H15C H 0.187120 0.651706 0.809597 0.040 Uiso 1 1 calc R U . . .
C5 C 0.16940(15) 0.2395(2) 0.40853(11) 0.0329(4) Uani 1 1 d . . . . .
H5A H 0.205567 0.238475 0.360983 0.049 Uiso 1 1 calc R U . . .
H5B H 0.101762 0.195329 0.390928 0.049 Uiso 1 1 calc R U . . .
H5C H 0.203295 0.161277 0.452497 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4775(2) 0.7217(5) 0.56247(18) 0.0207(6) Uani 0.549(4) 1 d D U P A 1
C7 C 0.4041(2) 0.8527(6) 0.42570(18) 0.0217(6) Uani 0.549(4) 1 d D U P A 1
C8 C 0.4833(2) 0.8064(6) 0.48683(19) 0.0275(7) Uani 0.549(4) 1 d D U P A 1
H8 H 0.547820 0.835430 0.475819 0.033 Uiso 0.549(4) 1 calc R U P A 1
C10 C 0.5731(2) 0.6784(6) 0.6191(2) 0.0315(8) Uani 0.549(4) 1 d D U P A 1
H10A H 0.604883 0.790648 0.641036 0.047 Uiso 0.549(4) 1 calc R U P A 1
H10B H 0.617679 0.613289 0.587688 0.047 Uiso 0.549(4) 1 calc R U P A 1
H10C H 0.558813 0.603196 0.665330 0.047 Uiso 0.549(4) 1 calc R U P A 1
C6 C 0.4244(2) 0.9324(6) 0.3447(2) 0.0364(9) Uani 0.549(4) 1 d D U P A 1
H6A H 0.416456 0.839043 0.301589 0.055 Uiso 0.549(4) 1 calc R U P A 1
H6B H 0.492358 0.979190 0.351817 0.055 Uiso 0.549(4) 1 calc R U P A 1
H6C H 0.377674 1.030892 0.328097 0.055 Uiso 0.549(4) 1 calc R U P A 1
C6X C 0.4436(3) 0.8252(6) 0.3496(2) 0.0295(9) Uani 0.451(4) 1 d D U P A 2
H6D H 0.461643 0.718338 0.319757 0.044 Uiso 0.451(4) 1 calc R U P A 2
H6E H 0.500775 0.906311 0.360600 0.044 Uiso 0.451(4) 1 calc R U P A 2
H6F H 0.388451 0.887777 0.315569 0.044 Uiso 0.451(4) 1 calc R U P A 2
C7X C 0.4127(3) 0.7681(6) 0.4310(2) 0.0210(7) Uani 0.451(4) 1 d D U P A 2
O3X O 0.3193(5) 0.7865(8) 0.4318(5) 0.0194(10) Uani 0.451(4) 1 d D U P A 2
O4X O 0.3851(3) 0.6271(6) 0.5988(3) 0.0185(8) Uani 0.451(4) 1 d D U P A 2
C9X C 0.4674(2) 0.6356(6) 0.5718(2) 0.0210(7) Uani 0.451(4) 1 d D U P A 2
C8X C 0.4833(2) 0.7011(6) 0.4947(2) 0.0229(8) Uani 0.451(4) 1 d D U P A 2
H8X H 0.549902 0.699996 0.484323 0.027 Uiso 0.451(4) 1 calc R U P A 2
C10X C 0.5540(3) 0.5677(6) 0.6332(2) 0.0292(9) Uani 0.451(4) 1 d D U P A 2
H10D H 0.572939 0.659405 0.676051 0.044 Uiso 0.451(4) 1 calc R U P A 2
H10E H 0.610203 0.543059 0.604025 0.044 Uiso 0.451(4) 1 calc R U P A 2
H10F H 0.534879 0.456681 0.659270 0.044 Uiso 0.451(4) 1 calc R U P A 2


_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
Rh1 O5 1.9943(11) . ?
Rh1 O1 2.0023(9) . ?
Rh1 O2 2.0032(11) . ?
Rh1 O6 1.9984(10) . ?
Rh1 O3 2.037(6) . ?
Rh1 O4 2.003(4) . ?
Rh1 O3X 1.964(7) . ?
Rh1 O4X 2.010(5) . ?
O5 C12 1.2792(17) . ?
O1 C2 1.2758(17) . ?
O2 C4 1.2774(19) . ?
O6 C14 1.2774(17) . ?
O3 C7 1.281(6) . ?
O4 C9 1.276(5) . ?
C2 C1 1.5057(19) . ?
C2 C3 1.398(2) . ?
C12 C13 1.398(2) . ?
C12 C11 1.505(2) . ?
C14 C13 1.399(2) . ?
C14 C15 1.509(2) . ?
C4 C3 1.395(2) . ?
C4 C5 1.507(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 C8 1.395(4) . ?
C9 C10 1.512(4) . ?
C7 C8 1.395(4) . ?
C7 C6 1.509(4) . ?
C8 H8 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6X H6D 0.9800 . ?
C6X H6E 0.9800 . ?
C6X H6F 0.9800 . ?
C6X C7X 1.512(5) . ?
C7X O3X 1.284(7) . ?
C7X C8X 1.394(5) . ?
O4X C9X 1.271(6) . ?
C9X C8X 1.394(5) . ?
C9X C10X 1.510(5) . ?
C8X H8X 0.9500 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?

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
O5 Rh1 O1 88.18(4) . . ?
O5 Rh1 O2 175.20(4) . . ?
O5 Rh1 O6 95.73(4) . . ?
O5 Rh1 O3 83.22(15) . . ?
O5 Rh1 O4 84.36(12) . . ?
O5 Rh1 O4X 94.16(15) . . ?
O1 Rh1 O2 95.02(4) . . ?
O1 Rh1 O3 86.47(16) . . ?
O1 Rh1 O4 172.51(12) . . ?
O1 Rh1 O4X 170.39(13) . . ?
O2 Rh1 O3 93.39(15) . . ?
O2 Rh1 O4X 83.27(15) . . ?
O6 Rh1 O1 87.90(4) . . ?
O6 Rh1 O2 87.98(4) . . ?
O6 Rh1 O3 174.30(15) . . ?
O6 Rh1 O4 92.20(12) . . ?
O6 Rh1 O4X 82.60(14) . . ?
O4 Rh1 O2 92.46(12) . . ?
O4 Rh1 O3 93.3(2) . . ?
O3X Rh1 O5 92.37(19) . . ?
O3X Rh1 O1 92.4(2) . . ?
O3X Rh1 O2 83.93(19) . . ?
O3X Rh1 O6 171.90(19) . . ?
O3X Rh1 O4X 96.8(2) . . ?
C12 O5 Rh1 122.17(10) . . ?
C2 O1 Rh1 121.94(9) . . ?
C4 O2 Rh1 122.27(9) . . ?
C14 O6 Rh1 121.66(10) . . ?
C7 O3 Rh1 123.0(4) . . ?
C9 O4 Rh1 123.6(3) . . ?
O1 C2 C1 114.47(13) . . ?
O1 C2 C3 126.73(13) . . ?
C3 C2 C1 118.77(13) . . ?
O5 C12 C13 126.20(14) . . ?
O5 C12 C11 113.74(13) . . ?
C13 C12 C11 120.06(13) . . ?
O6 C14 C13 126.74(14) . . ?
O6 C14 C15 114.60(13) . . ?
C13 C14 C15 118.66(13) . . ?
O2 C4 C3 126.46(14) . . ?
O2 C4 C5 114.40(14) . . ?
C3 C4 C5 119.14(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C13 C14 127.43(13) . . ?
C12 C13 H13 116.3 . . ?
C14 C13 H13 116.3 . . ?
C2 C3 H3 116.4 . . ?
C4 C3 C2 127.12(14) . . ?
C4 C3 H3 116.4 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C9 C8 126.9(3) . . ?
O4 C9 C10 114.9(3) . . ?
C8 C9 C10 118.2(3) . . ?
O3 C7 C8 126.3(4) . . ?
O3 C7 C6 114.2(4) . . ?
C8 C7 C6 119.5(3) . . ?
C9 C8 H8 116.7 . . ?
C7 C8 C9 126.7(3) . . ?
C7 C8 H8 116.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H6D C6X H6E 109.5 . . ?
H6D C6X H6F 109.5 . . ?
H6E C6X H6F 109.5 . . ?
C7X C6X H6D 109.5 . . ?
C7X C6X H6E 109.5 . . ?
C7X C6X H6F 109.5 . . ?
O3X C7X C6X 113.1(5) . . ?
O3X C7X C8X 127.1(4) . . ?
C8X C7X C6X 119.8(3) . . ?
C7X O3X Rh1 120.8(5) . . ?
C9X O4X Rh1 120.5(3) . . ?
O4X C9X C8X 126.7(4) . . ?
O4X C9X C10X 113.5(4) . . ?
C8X C9X C10X 119.8(3) . . ?
C7X C8X C9X 127.5(3) . . ?
C7X C8X H8X 116.3 . . ?
C9X C8X H8X 116.3 . . ?
C9X C10X H10D 109.5 . . ?
C9X C10X H10E 109.5 . . ?
C9X C10X H10F 109.5 . . ?
H10D C10X H10E 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?

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
Rh1 O5 C12 C13 -0.65(19) . . . . ?
Rh1 O5 C12 C11 179.60(9) . . . . ?
Rh1 O1 C2 C1 175.98(9) . . . . ?
Rh1 O1 C2 C3 -6.20(19) . . . . ?
Rh1 O2 C4 C3 -0.6(2) . . . . ?
Rh1 O2 C4 C5 178.58(10) . . . . ?
Rh1 O6 C14 C13 -0.26(19) . . . . ?
Rh1 O6 C14 C15 178.93(9) . . . . ?
Rh1 O3 C7 C8 -0.9(6) . . . . ?
Rh1 O3 C7 C6 179.8(3) . . . . ?
Rh1 O4 C9 C8 -1.0(6) . . . . ?
Rh1 O4 C9 C10 177.0(3) . . . . ?
Rh1 O4X C9X C8X -5.1(6) . . . . ?
Rh1 O4X C9X C10X 174.1(3) . . . . ?
O5 C12 C13 C14 -2.1(2) . . . . ?
O1 C2 C3 C4 -0.1(2) . . . . ?
O2 C4 C3 C2 4.1(2) . . . . ?
O6 C14 C13 C12 2.6(2) . . . . ?
O3 C7 C8 C9 4.9(7) . . . . ?
O4 C9 C8 C7 -3.9(6) . . . . ?
C1 C2 C3 C4 177.61(14) . . . . ?
C11 C12 C13 C14 177.67(13) . . . . ?
C15 C14 C13 C12 -176.56(14) . . . . ?
C5 C4 C3 C2 -175.03(14) . . . . ?
C10 C9 C8 C7 178.2(3) . . . . ?
C6 C7 C8 C9 -175.8(4) . . . . ?
C6X C7X O3X Rh1 -177.2(3) . . . . ?
C6X C7X C8X C9X -177.0(4) . . . . ?
O3X C7X C8X C9X 1.8(7) . . . . ?
O4X C9X C8X C7X -1.0(7) . . . . ?
C8X C7X O3X Rh1 3.9(7) . . . . ?
C10X C9X C8X C7X 179.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.923


#====END
