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

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

data_ap_cryst_2
_database_code_depnum_ccdc_archive 'CCDC 2404479'
loop_
_audit_author_name
_audit_author_address
'Arpan Paikar'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2025-08-13 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2025-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H42 N6 O8 Rh2, C H2 Cl2'
_chemical_formula_sum            'C33 H44 Cl2 N6 O8 Rh2'
_chemical_formula_weight         929.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   22.6442(3)
_cell_length_b                   11.3144(2)
_cell_length_c                   14.9695(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.1230(10)
_cell_angle_gamma                90
_cell_volume                     3832.64(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15950
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      79.8590
_cell_measurement_theta_min      3.8770
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.319
_exptl_absorpt_coefficient_mu    8.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20517
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.834
_diffrn_reflns_theta_min         3.907
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  77.00   0.50    0.60    --  113.25 -95.00  90.00   52
  2  ω     48.00 105.00   0.50    0.60    --  113.25 -95.00  60.00  114
  3  ω     48.00  74.00   0.50    0.60    --  113.25 -95.00 -30.00   52
  4  ω     43.00  87.00   0.50    0.60    --  113.25 -95.00-120.00   88
  5  ω     76.00 101.00   0.50    0.60    --  113.25 -95.00 -30.00   50
  6  ω     69.00  95.00   0.50    0.60    --  113.25 -95.00   0.00   52
  7  ω     81.00 106.00   0.50    0.60    --  113.25 -95.00  90.00   50
  8  ω     42.00  75.00   0.50    0.60    --  113.25 -61.00 150.00   66
  9  ω     42.00  75.00   0.50    0.60    --  113.25 -61.00 120.00   66
 10  ω     46.00  71.00   0.50    0.60    --  113.25 -61.00  90.00   50
 11  ω     42.00  72.00   0.50    0.60    --  113.25 -61.00   0.00   60
 12  ω     45.00  71.00   0.50    0.60    --  113.25 -61.00 -30.00   52
 13  ω     45.00  73.00   0.50    0.60    --  113.25 -61.00  60.00   56
 14  ω     47.00  74.00   0.50    0.60    --  113.25 -61.00 -60.00   54
 15  ω     42.00  75.00   0.50    0.60    --  113.25 -61.00-120.00   66
 16  ω     44.00  75.00   0.50    0.60    --  113.25 -61.00-180.00   62
 17  ω     49.00  75.00   0.50    0.60    --  113.25 -61.00-150.00   52
 18  ω    -27.00  12.00   0.50    0.15    --   47.48 -19.00   0.00   78
 19  ω    -24.00  50.00   0.50    0.15    --   47.48 -46.00-155.00  148
 20  ω    110.00 136.00   0.50    0.60    --  113.25  77.00-150.00   52
 21  ω    101.00 178.00   0.50    0.60    --  113.25  46.00  -6.00  154
 22  ω    101.00 178.00   0.50    0.60    --  113.25  46.00  -6.00  154
 23  ω    148.00 174.00   0.50    0.60    --  113.25  61.00  90.00   52
 24  ω    115.00 144.00   0.50    0.60    --  113.25  61.00  90.00   58
 25  ω    101.00 178.00   0.50    0.60    --  113.25  30.00  90.00  154
 26  ω    102.00 135.00   0.50    0.60    --  113.25  45.00 -60.00   66
 27  ω    107.00 166.00   0.50    0.60    --  113.25  45.00 -60.00  118
 28  ω    101.00 170.00   0.50    0.60    --  113.25  45.00-180.00  138
 29  ω     35.00 120.00   0.50    0.15    --   47.48  46.00  -6.00  170
 30  ω    -12.00  28.00   0.50    0.15    --  -47.48  19.00 150.00   80
 31  ω    -50.00  25.00   0.50    0.15    --  -47.48  46.00  -6.00  150
 32  ω    -50.00 -19.00   0.50    0.60    --  -91.75  46.00  -6.00   62
 33  ω    -49.00 -20.00   0.50    0.60    --  -91.75  45.00-150.00   58
 34  ω   -120.00 -35.00   0.50    0.15    --  -47.48 -46.00-155.00  170
 35  ω   -163.00 -79.00   0.50    0.60    --  -91.75 -46.00-155.00  168
 36  ω   -163.00-110.00   0.50    0.60    --  -91.75 -77.00 -30.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3917
_reflns_number_total             4091
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.105
_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)+(0.0459P)²+8.9269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00U(0.5) H00V(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00I(H00J,H00K), C00O(H00U,H00V)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00L(H00L), C00M(H00M), C00N(H00N)
3.c Idealised Me refined as rotating group:
 C00G(H00C,H00D,H00F), C00H(H00G,H00H,H00I), C00P(H00O,H00P,H00Q), C00Q(H00R,
 H00S,H00T)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh00 Rh 0.26813(2) 0.72380(2) 0.67898(2) 0.01276(8) Uani 1 1 d . . . . .
Cl00 Cl 0.19947(4) 0.33873(9) 0.43649(6) 0.0520(2) Uani 1 1 d . . . . .
O003 O 0.32041(7) 0.60377(14) 0.74472(11) 0.0163(3) Uani 1 1 d . . . . .
O004 O 0.29791(7) 0.89998(14) 0.83342(11) 0.0167(3) Uani 1 1 d . . . . .
O005 O 0.28850(7) 0.65784(15) 0.87979(11) 0.0169(3) Uani 1 1 d . . . . .
O006 O 0.33008(7) 0.85229(15) 0.69708(11) 0.0162(3) Uani 1 1 d . . . . .
N007 N 0.31218(9) 0.6875(2) 0.54441(15) 0.0212(4) Uani 1 1 d . . . . .
N008 N 0.36523(10) 0.6607(2) 0.55629(14) 0.0232(4) Uani 1 1 d . . . . .
C009 C 0.32044(10) 0.5960(2) 0.82911(15) 0.0159(4) Uani 1 1 d . . . . .
C00A C 0.36073(11) 0.5027(2) 0.87204(16) 0.0193(5) Uani 1 1 d . . . . .
C00B C 0.33297(10) 0.9109(2) 0.76996(15) 0.0165(4) Uani 1 1 d . . . . .
C00C C 0.38192(11) 1.0034(2) 0.77808(16) 0.0184(4) Uani 1 1 d . . . . .
C00D C 0.44177(11) 0.9465(2) 0.75342(17) 0.0220(5) Uani 1 1 d . . . . .
H00A H 0.438282 0.917520 0.691040 0.026 Uiso 1 1 calc R U . . .
H00B H 0.472770 1.008233 0.756036 0.026 Uiso 1 1 calc R U . . .
C00E C 0.43882(11) 0.7320(2) 0.79771(18) 0.0204(5) Uani 1 1 d . . . . .
H00E H 0.413696 0.719000 0.746422 0.024 Uiso 1 1 calc R U . . .
C00F C 0.46124(11) 0.8452(2) 0.81341(18) 0.0225(5) Uani 1 1 d . . . . .
C00G C 0.38692(11) 1.0568(2) 0.87170(16) 0.0209(5) Uani 1 1 d . . . . .
H00C H 0.350205 1.098351 0.884396 0.031 Uiso 1 1 calc R U . . .
H00D H 0.420023 1.112590 0.875107 0.031 Uiso 1 1 calc R U . . .
H00F H 0.393750 0.993644 0.915695 0.031 Uiso 1 1 calc R U . . .
C00H C 0.36143(12) 0.5103(3) 0.97387(17) 0.0269(6) Uani 1 1 d . . . . .
H00G H 0.377159 0.587230 0.993092 0.040 Uiso 1 1 calc R U . . .
H00H H 0.386484 0.447232 0.999414 0.040 Uiso 1 1 calc R U . . .
H00I H 0.321113 0.501176 0.994489 0.040 Uiso 1 1 calc R U . . .
C00I C 0.42401(10) 0.5175(2) 0.83693(16) 0.0197(5) Uani 1 1 d . . . . .
H00J H 0.449769 0.456092 0.864866 0.024 Uiso 1 1 calc R U . . .
H00K H 0.422486 0.503266 0.771635 0.024 Uiso 1 1 calc R U . . .
C00J C 0.45197(10) 0.6372(2) 0.85466(17) 0.0212(5) Uani 1 1 d . . . . .
N00K N 0.41116(12) 0.6307(3) 0.57574(18) 0.0410(7) Uani 1 1 d . . . . .
C00L C 0.49115(12) 0.6568(3) 0.92745(19) 0.0280(6) Uani 1 1 d . . . . .
H00L H 0.501134 0.593832 0.967143 0.034 Uiso 1 1 calc R U . . .
C00M C 0.50048(11) 0.8617(2) 0.8863(2) 0.0278(6) Uani 1 1 d . . . . .
H00M H 0.516968 0.937660 0.897753 0.033 Uiso 1 1 calc R U . . .
C00N C 0.51555(13) 0.7680(3) 0.9420(2) 0.0325(7) Uani 1 1 d . . . . .
H00N H 0.542922 0.779934 0.990829 0.039 Uiso 1 1 calc R U . . .
C00O C 0.250000 0.4265(4) 0.500000 0.0299(8) Uani 1 2 d S T P . .
H00U H 0.272010 0.477920 0.459351 0.036 Uiso 0.5 1 calc R U P . .
H00V H 0.227991 0.477919 0.540651 0.036 Uiso 0.5 1 calc R U P . .
C00P C 0.36635(12) 1.1016(2) 0.71000(17) 0.0245(5) Uani 1 1 d . . . . .
H00O H 0.362327 1.067304 0.649956 0.037 Uiso 1 1 calc R U . . .
H00P H 0.397830 1.161041 0.711351 0.037 Uiso 1 1 calc R U . . .
H00Q H 0.328996 1.138790 0.725361 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.33634(12) 0.3819(2) 0.8413(2) 0.0268(5) Uani 1 1 d . . . . .
H00R H 0.296054 0.372151 0.861906 0.040 Uiso 1 1 calc R U . . .
H00S H 0.361563 0.318870 0.866473 0.040 Uiso 1 1 calc R U . . .
H00T H 0.335863 0.377592 0.775872 0.040 Uiso 1 1 calc R U . . .
H007 H 0.3093(16) 0.723(3) 0.500(3) 0.029(10) Uiso 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
Rh00 Rh00 2.3823(3) 7_566 ?
Rh00 O003 2.0317(16) . ?
Rh00 O004 2.0522(16) 7_566 ?
Rh00 O005 2.0319(16) 7_566 ?
Rh00 O006 2.0314(16) . ?
Rh00 N007 2.317(2) . ?
Cl00 C00O 1.766(2) . ?
O003 C009 1.266(3) . ?
O004 C00B 1.267(3) . ?
O005 C009 1.276(3) . ?
O006 C00B 1.276(3) . ?
N007 N008 1.246(3) . ?
N007 H007 0.78(4) . ?
N008 N00K 1.122(3) . ?
C009 C00A 1.522(3) . ?
C00A C00H 1.526(3) . ?
C00A C00I 1.553(3) . ?
C00A C00Q 1.539(3) . ?
C00B C00C 1.526(3) . ?
C00C C00D 1.557(3) . ?
C00C C00G 1.526(3) . ?
C00C C00P 1.539(3) . ?
C00D H00A 0.9900 . ?
C00D H00B 0.9900 . ?
C00D C00F 1.512(4) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.394(4) . ?
C00E C00J 1.396(4) . ?
C00F C00M 1.394(4) . ?
C00G H00C 0.9800 . ?
C00G H00D 0.9800 . ?
C00G H00F 0.9800 . ?
C00H H00G 0.9800 . ?
C00H H00H 0.9800 . ?
C00H H00I 0.9800 . ?
C00I H00J 0.9900 . ?
C00I H00K 0.9900 . ?
C00I C00J 1.514(3) . ?
C00J C00L 1.397(3) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.388(4) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.384(4) . ?
C00N H00N 0.9500 . ?
C00O H00U 0.9900 . ?
C00O H00V 0.9900 . ?
C00P H00O 0.9800 . ?
C00P H00P 0.9800 . ?
C00P H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00Q H00T 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
O003 Rh00 Rh00 87.02(5) . 7_566 ?
O003 Rh00 O004 89.84(7) . 7_566 ?
O003 Rh00 O005 175.84(6) . 7_566 ?
O003 Rh00 N007 92.34(7) . . ?
O004 Rh00 Rh00 88.65(5) 7_566 7_566 ?
O004 Rh00 N007 97.82(7) 7_566 . ?
O005 Rh00 Rh00 89.40(5) 7_566 7_566 ?
O005 Rh00 O004 87.97(7) 7_566 7_566 ?
O005 Rh00 N007 91.46(7) 7_566 . ?
O006 Rh00 Rh00 87.82(5) . 7_566 ?
O006 Rh00 O003 91.53(7) . . ?
O006 Rh00 O004 176.15(6) . 7_566 ?
O006 Rh00 O005 90.44(7) . 7_566 ?
O006 Rh00 N007 85.72(7) . . ?
N007 Rh00 Rh00 173.49(6) . 7_566 ?
C009 O003 Rh00 120.57(15) . . ?
C00B O004 Rh00 118.27(14) . 7_566 ?
C009 O005 Rh00 117.81(14) . 7_566 ?
C00B O006 Rh00 119.94(15) . . ?
Rh00 N007 H007 129(3) . . ?
N008 N007 Rh00 111.28(16) . . ?
N008 N007 H007 107(3) . . ?
N00K N008 N007 172.2(3) . . ?
O003 C009 O005 125.1(2) . . ?
O003 C009 C00A 116.6(2) . . ?
O005 C009 C00A 118.3(2) . . ?
C009 C00A C00H 111.5(2) . . ?
C009 C00A C00I 109.17(19) . . ?
C009 C00A C00Q 106.66(19) . . ?
C00H C00A C00I 110.9(2) . . ?
C00H C00A C00Q 109.8(2) . . ?
C00Q C00A C00I 108.7(2) . . ?
O004 C00B O006 125.2(2) . . ?
O004 C00B C00C 118.7(2) . . ?
O006 C00B C00C 116.0(2) . . ?
C00B C00C C00D 109.47(19) . . ?
C00B C00C C00G 111.93(19) . . ?
C00B C00C C00P 107.11(19) . . ?
C00G C00C C00D 110.2(2) . . ?
C00G C00C C00P 109.3(2) . . ?
C00P C00C C00D 108.7(2) . . ?
C00C C00D H00A 108.7 . . ?
C00C C00D H00B 108.7 . . ?
H00A C00D H00B 107.6 . . ?
C00F C00D C00C 114.2(2) . . ?
C00F C00D H00A 108.7 . . ?
C00F C00D H00B 108.7 . . ?
C00F C00E H00E 118.8 . . ?
C00F C00E C00J 122.3(2) . . ?
C00J C00E H00E 118.8 . . ?
C00E C00F C00D 120.0(2) . . ?
C00M C00F C00D 121.8(2) . . ?
C00M C00F C00E 118.2(3) . . ?
C00C C00G H00C 109.5 . . ?
C00C C00G H00D 109.5 . . ?
C00C C00G H00F 109.5 . . ?
H00C C00G H00D 109.5 . . ?
H00C C00G H00F 109.5 . . ?
H00D C00G H00F 109.5 . . ?
C00A C00H H00G 109.5 . . ?
C00A C00H H00H 109.5 . . ?
C00A C00H H00I 109.5 . . ?
H00G C00H H00H 109.5 . . ?
H00G C00H H00I 109.5 . . ?
H00H C00H H00I 109.5 . . ?
C00A C00I H00J 108.5 . . ?
C00A C00I H00K 108.5 . . ?
H00J C00I H00K 107.5 . . ?
C00J C00I C00A 115.0(2) . . ?
C00J C00I H00J 108.5 . . ?
C00J C00I H00K 108.5 . . ?
C00E C00J C00I 120.1(2) . . ?
C00E C00J C00L 118.0(2) . . ?
C00L C00J C00I 121.9(2) . . ?
C00J C00L H00L 119.9 . . ?
C00N C00L C00J 120.3(3) . . ?
C00N C00L H00L 119.9 . . ?
C00F C00M H00M 119.8 . . ?
C00N C00M C00F 120.3(3) . . ?
C00N C00M H00M 119.8 . . ?
C00L C00N H00N 119.6 . . ?
C00M C00N C00L 120.8(3) . . ?
C00M C00N H00N 119.6 . . ?
Cl00 C00O Cl00 111.6(2) 2_556 . ?
Cl00 C00O H00U 109.3 . . ?
Cl00 C00O H00U 109.3 2_556 . ?
Cl00 C00O H00V 109.3 2_556 . ?
Cl00 C00O H00V 109.3 . . ?
H00U C00O H00V 108.0 . . ?
C00C C00P H00O 109.5 . . ?
C00C C00P H00P 109.5 . . ?
C00C C00P H00Q 109.5 . . ?
H00O C00P H00P 109.5 . . ?
H00O C00P H00Q 109.5 . . ?
H00P C00P H00Q 109.5 . . ?
C00A C00Q H00R 109.5 . . ?
C00A C00Q H00S 109.5 . . ?
C00A C00Q H00T 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
H00R C00Q H00T 109.5 . . ?
H00S C00Q H00T 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
Rh00 O003 C009 O005 1.3(3) . . . . ?
Rh00 O003 C009 C00A 179.54(15) . . . . ?
Rh00 O004 C00B O006 1.4(3) 7_566 . . . ?
Rh00 O004 C00B C00C 179.47(15) 7_566 . . . ?
Rh00 O005 C009 O003 1.3(3) 7_566 . . . ?
Rh00 O005 C009 C00A -176.96(15) 7_566 . . . ?
Rh00 O006 C00B O004 -3.4(3) . . . . ?
Rh00 O006 C00B C00C 178.57(14) . . . . ?
O003 C009 C00A C00H 174.4(2) . . . . ?
O003 C009 C00A C00I 51.5(3) . . . . ?
O003 C009 C00A C00Q -65.7(3) . . . . ?
O004 C00B C00C C00D 131.9(2) . . . . ?
O004 C00B C00C C00G 9.4(3) . . . . ?
O004 C00B C00C C00P -110.3(2) . . . . ?
O005 C009 C00A C00H -7.3(3) . . . . ?
O005 C009 C00A C00I -130.1(2) . . . . ?
O005 C009 C00A C00Q 112.6(2) . . . . ?
O006 C00B C00C C00D -49.9(3) . . . . ?
O006 C00B C00C C00G -172.4(2) . . . . ?
O006 C00B C00C C00P 67.9(3) . . . . ?
C009 C00A C00I C00J 58.7(3) . . . . ?
C00A C00I C00J C00E -82.6(3) . . . . ?
C00A C00I C00J C00L 97.3(3) . . . . ?
C00B C00C C00D C00F -61.2(3) . . . . ?
C00C C00D C00F C00E 82.7(3) . . . . ?
C00C C00D C00F C00M -95.8(3) . . . . ?
C00D C00F C00M C00N 177.4(3) . . . . ?
C00E C00F C00M C00N -1.2(4) . . . . ?
C00E C00J C00L C00N 0.4(4) . . . . ?
C00F C00E C00J C00I 177.0(2) . . . . ?
C00F C00E C00J C00L -2.9(4) . . . . ?
C00F C00M C00N C00L -1.2(5) . . . . ?
C00G C00C C00D C00F 62.3(3) . . . . ?
C00H C00A C00I C00J -64.5(3) . . . . ?
C00I C00J C00L C00N -179.5(3) . . . . ?
C00J C00E C00F C00D -175.3(2) . . . . ?
C00J C00E C00F C00M 3.3(4) . . . . ?
C00J C00L C00N C00M 1.6(5) . . . . ?
C00P C00C C00D C00F -177.9(2) . . . . ?
C00Q C00A C00I C00J 174.7(2) . . . . ?

_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 1.791
_oxdiff_exptl_absorpt_empirical_full_min 0.692
####################################################################### 
# 
# 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_cryst_8c
_database_code_depnum_ccdc_archive 'CCDC 2523425'
loop_
_audit_author_name
_audit_author_address
'Bodhisattwa Mandal'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2026-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H24 F3 N2.107 O4 Rh), 0.934(N2)'
_chemical_formula_sum            'C47 H51 Cl2 F6 N6 O8 Rh2'
_chemical_formula_weight         1218.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         RhCHONFCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   11.5718(3)
_cell_length_b                   14.6728(3)
_cell_length_c                   16.2451(3)
_cell_angle_alpha                89.822(2)
_cell_angle_beta                 83.587(2)
_cell_angle_gamma                70.620(2)
_cell_volume                     2584.00(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24379
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.8350
_cell_measurement_theta_min      2.7260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40204
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.923
_diffrn_reflns_theta_min         2.739
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.00
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  12.00   0.50    0.20    --   47.53 -19.00 -30.00   76
  2  ω    -23.00  12.00   0.50    0.20    --   47.53 -19.00 -90.00   70
  3  ω    -26.00  11.00   0.50    0.20    --   47.53 -19.00-120.00   74
  4  ω    -25.00  11.00   0.50    0.20    --   47.53 -19.00-150.00   72
  5  ω    -26.00   7.00   0.50    0.20    --   47.53 -19.00-180.00   66
  6  ω     55.00 106.00   0.50    0.80    --  113.25 -95.00 -60.00  102
  7  ω     42.00 106.00   0.50    0.80    --  113.25-125.00 -60.00  128
  8  ω     76.00 116.00   0.50    0.20    --   47.53-158.00   7.00   80
  9  ω     72.00  97.00   0.50    0.80    --  113.25-125.00 120.00   50
 10  ω     47.00  73.00   0.50    0.80    --  113.25-125.00 150.00   52
 11  ω     42.00  67.00   0.50    0.80    --  113.25-125.00 120.00   50
 12  ω     42.00 108.00   0.50    0.80    --  113.25-125.00  60.00  132
 13  ω     70.00 102.00   0.50    0.80    --  113.25-119.00 161.00   64
 14  ω     31.00  76.00   0.50    0.20    --   47.53-119.00 161.00   90
 15  ω     45.00 106.00   0.50    0.80    --  113.25 -95.00  90.00  122
 16  ω     62.00 111.00   0.50    0.80    --  113.25-125.00  30.00   98
 17  ω    108.00 135.00   0.50    0.80    --  113.25-158.00   7.00   54
 18  ω     81.00 106.00   0.50    0.80    --  113.25 -95.00 -30.00   50
 19  ω     70.00 106.00   0.50    0.80    --  113.25 -95.00-180.00   72
 20  ω     80.00 106.00   0.50    0.80    --  113.25 -95.00-150.00   52
 21  ω     43.00  84.00   0.50    0.80    --  113.25 -95.00-120.00   82
 22  ω     43.00  69.00   0.50    0.80    --  113.25-125.00 -90.00   52
 23  ω     42.00  67.00   0.50    0.80    --  113.25 -95.00 -30.00   50
 24  ω     52.00 106.00   0.50    0.80    --  113.25 -95.00  60.00  108
 25  ω     48.00 105.00   0.50    0.80    --  113.25 -95.00 150.00  114
 26  ω     45.00  71.00   0.50    0.80    --  113.25 -61.00 150.00   52
 27  ω     44.00  70.00   0.50    0.80    --  113.25 -61.00  30.00   52
 28  ω     42.00  74.00   0.50    0.80    --  113.25 -61.00 -30.00   64
 29  ω     46.00  71.00   0.50    0.80    --  113.25 -61.00 -60.00   50
 30  ω     47.00  73.00   0.50    0.80    --  113.25 -61.00 -90.00   52
 31  ω     47.00  72.00   0.50    0.80    --  113.25 -61.00-150.00   50
 32  ω     42.00  67.00   0.50    0.80    --  113.25 -61.00-180.00   50
 33  ω    150.00 176.00   0.50    0.80    --  113.25  15.00-150.00   52
 34  ω    148.00 175.00   0.50    0.80    --  113.25  45.00-180.00   54
 35  ω    111.00 177.00   0.50    0.80    --  113.25  77.00 -60.00  132
 36  ω    105.00 136.00   0.50    0.80    --  113.25  45.00-180.00   62
 37  ω    125.00 177.00   0.50    0.80    --  113.25  77.00 -30.00  104
 38  ω    106.00 167.00   0.50    0.80    --  113.25  61.00  30.00  122
 39  ω    110.00 149.00   0.50    0.80    --  113.25  77.00  60.00   78
 40  ω    127.00 170.00   0.50    0.80    --  113.25  30.00 150.00   86
 41  ω    101.00 176.00   0.50    0.80    --  113.25  15.00 -60.00  150
 42  ω    114.00 143.00   0.50    0.80    --  113.25  15.00-150.00   58
 43  ω     99.00 154.00   0.50    0.80    --  113.25 119.00-113.00  110
 44  ω     73.00 130.00   0.50    0.80    --  113.25 158.00  40.00  114
 45  ω     73.00  99.00   0.50    0.20    --   47.53 158.00  40.00   52
 46  ω    -10.00  24.00   0.50    0.20    --  -47.53  19.00 150.00   68
 47  ω    -11.00  25.00   0.50    0.20    --  -47.53  19.00-150.00   72
 48  ω    -12.00  27.00   0.50    0.20    --  -47.53  19.00-180.00   78
 49  ω    -68.00 -43.00   0.50    0.80    --  -91.75 119.00-113.00   50
 50  ω    -83.00 -44.00   0.50    0.20    --  -47.53 119.00-113.00   78
 51  ω    -95.00 -70.00   0.50    0.20    --  -47.53 158.00  40.00   50
 52  ω    -94.00 -69.00   0.50    0.80    --  -91.75 158.00  40.00   50
 53  ω    -49.00 -24.00   0.50    0.80    --  -91.75  45.00  90.00   50
 54  ω    -48.00 -20.00   0.50    0.80    --  -91.75  45.00   0.00   56
 55  ω    -49.00 -21.00   0.50    0.80    --  -91.75  45.00-180.00   56
 56  ω   -143.00-116.00   0.50    0.80    --  -91.75 -61.00 -90.00   54
 57  ω   -135.00-109.00   0.50    0.80    --  -91.75 -61.00-120.00   52
 58  ω   -117.00 -36.00   0.50    0.20    --  -47.53 -38.00  30.00  162
 59  ω   -144.00-119.00   0.50    0.80    --  -91.75-119.00 161.00   50
 60  ω   -118.00 -70.00   0.50    0.20    --  -47.53-158.00   7.00   96
 61  ω    -97.00 -70.00   0.50    0.80    --  -91.75-158.00   7.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_oxdiff_digest_hkl        
;
43a718621bf5f59099633b351173a3c16be167
;
_diffrn_oxdiff_measurement_exp_name 'BM_1_102_try6_light 32 min.par'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9171
_reflns_number_total             10984
_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       
;
'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)
;
_computing_data_collection       
;
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
;
_computing_data_reduction        
;
'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.848
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10984
_refine_ls_number_restraints     579
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²+2.7407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          
;
A disordered CH2Cl2 molecule was  
identified in the refinement.   The disorder 
of the solvent was dealt with by application of the program 
Squeeze (Reference to Spek, A. Acta Cryst. 2015, C71 (1), 9-18.) 
as implemented in Platon (Reference to Spek, A. L., Acta Cryst. 
2009, D65, 148-155) which allows for the mathematical compensation 
of the electron contribution of disordered solvent contained in 
the voids to the calculated diffraction intensities.

CF3 disorder
SIMU_CF3 F1 > C7
DELU_CF3 F1 > C7
SAME_CF3 0.02 0.04 F1 > C7
EXYZ C7_1 C7_2
EADP C7_1 C7_2
dinitrogens
DFIX 1.12 0.01 N2N N1N N4N N3N
DFIX 1.28 N1B' C1B
azid/azine
DFIX 0.8 N1B' N1B
DFIX 1.28 0.001 N1A' C1A
DFIX 0.8 N1A' N1A
DELU N1A N2A N3A
SIMU 0.04 0.08 1.7
SADI N2B N1B N3B N2B N2A N1A N3A N2A
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C7, C7}
3. Restrained distances
 N2N-N1N = N4N-N3N
 1.12 with sigma of 0.01
 N1B'-C1B
 1.28 with sigma of 0.02
 N1B'-N1B
 0.8 with sigma of 0.02
 N1A'-C1A
 1.28 with sigma of 0.001
 N1A'-N1A
 0.8 with sigma of 0.02
 N2B-N1B \\sim N3B-N2B \\sim N2A-N1A \\sim N3A-N2A
 with sigma of 0.02
4. Rigid bond restraints
 F1_1, F2_1, F3_1, C7_1
 F1_2, F2_2, F3_2, C7_2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1A, N2A, N3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
F1_1 \\sim F2_1 \\sim F3_1 \\sim C7_1 \\sim F1_2 \\sim F2_2 \\sim F3_2 \\sim
C7_2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(C7_1) = Uanis(C7_2)
6. Same fragment restrains
{F1_2, F2_2, F3_2, C7_2}
as
{F1_1, F2_1, F3_1, C7_1} sigma for 1-2: 0.02 1-3: 0.04
7. Others
 Sof(N1A')=Sof(N1N)=Sof(N2N)=1-FVAR(1)
 Sof(N1A)=Sof(N2A)=Sof(N3A)=FVAR(1)
 Sof(N1B')=Sof(N3N)=Sof(N4N)=1-FVAR(2)
 Sof(N1B)=Sof(N2B)=Sof(N3B)=FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C7)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C7)=FVAR(3)
8.a Secondary CH2 refined with riding coordinates:
 C12A(H12C,H12D), C19A(H19C,H19D), C12B(H12A,H12B), C19B(H19A,H19B)
8.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C14A(H14A), C15A(H15A), C16A(H16A),
 C18A(H18A), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C14B(H14B), C15B(H15B),
 C16B(H16B), C18B(H18B)
8.c Idealised Me refined as rotating group:
 C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C21A(H21D,H21E,H21F), C22A(H22D,
 H22E,H22F), C10B(H10A,H10B,H10C), C11B(H11A,H11B,H11C), C21B(H21A,H21B,H21C),
 C22B(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1A Rh 0.49955(2) 0.58046(2) -0.01462(2) 0.02709(8) Uani 1 1 d . . . . .
F1A F 0.0493(4) 1.0954(2) 0.0868(2) 0.0970(14) Uani 1 1 d . U . . .
F2A F 0.0762(3) 1.12564(19) -0.04043(18) 0.0622(7) Uani 1 1 d . U . . .
F3A F 0.1859(3) 1.1600(2) 0.0430(3) 0.0920(12) Uani 1 1 d . U . . .
O1A O 0.6555(2) 0.55263(15) 0.04077(15) 0.0319(5) Uani 1 1 d . U . . .
O2A O 0.6587(2) 0.40084(14) 0.06785(14) 0.0317(4) Uani 1 1 d . U . . .
O3A O 0.3932(2) 0.62144(15) 0.09694(14) 0.0323(5) Uani 1 1 d . U . . .
O4A O 0.3933(2) 0.47055(15) 0.12338(14) 0.0316(5) Uani 1 1 d . U . . .
N1A N 0.5049(9) 0.7240(4) -0.0401(6) 0.0300(17) Uani 0.553(9) 1 d D U P A 1
N2A N 0.6092(6) 0.7253(5) -0.0777(5) 0.062(2) Uani 0.553(9) 1 d D U P A 1
N3A N 0.7094(8) 0.7108(6) -0.1223(9) 0.099(4) Uani 0.553(9) 1 d D U P A 1
N1A' N 0.4772(9) 0.7253(4) -0.0354(9) 0.034(3) Uiso 0.447(9) 1 d D U P A 2
C1A C 0.4043(4) 0.8125(3) -0.0227(2) 0.0495(10) Uani 1 1 d D U . . .
C2A C 0.2865(4) 0.8218(3) 0.0161(3) 0.0536(10) Uani 1 1 d . U . . .
H2A H 0.266031 0.765864 0.031125 0.064 Uiso 1 1 calc R U . . .
C3A C 0.1995(4) 0.9134(3) 0.0325(2) 0.0501(9) Uani 1 1 d . U . . .
H3A H 0.106790 0.921528 0.063782 0.060 Uiso 1 1 calc R U . . .
C4A C 0.2302(4) 0.9951(3) 0.0093(2) 0.0481(9) Uani 1 1 d . U . . .
C5A C 0.3459(4) 0.9868(3) -0.0300(2) 0.0496(9) Uani 1 1 d . U . . .
H5A H 0.368323 1.052125 -0.047945 0.060 Uiso 1 1 calc R U . . .
C6A C 0.4330(4) 0.8964(3) -0.0465(2) 0.0494(9) Uani 1 1 d . U . . .
H6A H 0.512282 0.890226 -0.073882 0.059 Uiso 1 1 calc R U . . .
C7A C 0.1349(5) 1.0931(3) 0.0254(3) 0.0565(11) Uani 1 1 d . U . . .
C8A C 0.7034(3) 0.4694(2) 0.06875(19) 0.0291(6) Uani 1 1 d . U . . .
C9A C 0.8245(3) 0.4496(2) 0.1060(2) 0.0354(7) Uani 1 1 d . U . . .
C10A C 0.8701(3) 0.5357(2) 0.0951(2) 0.0387(7) Uani 1 1 d . U . . .
H10D H 0.878102 0.552308 0.029252 0.058 Uiso 1 1 calc R U . . .
H10E H 0.960652 0.518086 0.117626 0.058 Uiso 1 1 calc R U . . .
H10F H 0.804406 0.598676 0.130603 0.058 Uiso 1 1 calc R U . . .
C11A C 0.9195(3) 0.3588(2) 0.0604(3) 0.0439(8) Uani 1 1 d . U . . .
H11D H 0.885810 0.297387 0.068748 0.066 Uiso 1 1 calc R U . . .
H11E H 1.007773 0.342257 0.085943 0.066 Uiso 1 1 calc R U . . .
H11F H 0.932512 0.372288 -0.005881 0.066 Uiso 1 1 calc R U . . .
C12A C 0.8043(3) 0.4278(2) 0.1991(2) 0.0393(7) Uani 1 1 d . U . . .
H12C H 0.791278 0.356242 0.204006 0.047 Uiso 1 1 calc R U . . .
H12D H 0.888803 0.423001 0.227854 0.047 Uiso 1 1 calc R U . . .
C13A C 0.6945(3) 0.5029(2) 0.2478(2) 0.0368(7) Uani 1 1 d . U . . .
C14A C 0.7066(4) 0.5822(3) 0.2890(2) 0.0430(8) Uani 1 1 d . U . . .
H14A H 0.797927 0.590902 0.287114 0.052 Uiso 1 1 calc R U . . .
C15A C 0.6035(4) 0.6504(3) 0.3324(2) 0.0456(8) Uani 1 1 d . U . . .
H15A H 0.613075 0.712565 0.365426 0.055 Uiso 1 1 calc R U . . .
C16A C 0.4881(4) 0.6393(3) 0.3338(2) 0.0422(8) Uani 1 1 d . U . . .
H16A H 0.406029 0.694478 0.366299 0.051 Uiso 1 1 calc R U . . .
C17A C 0.4752(4) 0.5602(2) 0.2951(2) 0.0388(7) Uani 1 1 d . U . . .
C18A C 0.5792(3) 0.4920(2) 0.2522(2) 0.0362(7) Uani 1 1 d . U . . .
H18A H 0.569698 0.428414 0.221358 0.043 Uiso 1 1 calc R U . . .
C19A C 0.3503(4) 0.5467(3) 0.2947(2) 0.0407(8) Uani 1 1 d . U . . .
H19C H 0.293116 0.576344 0.354308 0.049 Uiso 1 1 calc R U . . .
H19D H 0.364577 0.468075 0.290933 0.049 Uiso 1 1 calc R U . . .
C20A C 0.2780(3) 0.5961(2) 0.2222(2) 0.0379(7) Uani 1 1 d . U . . .
C21A C 0.1641(4) 0.5645(3) 0.2222(3) 0.0511(9) Uani 1 1 d . U . . .
H21D H 0.193688 0.486255 0.209078 0.077 Uiso 1 1 calc R U . . .
H21E H 0.108197 0.602619 0.174378 0.077 Uiso 1 1 calc R U . . .
H21F H 0.108933 0.581870 0.283078 0.077 Uiso 1 1 calc R U . . .
C22A C 0.2387(4) 0.7062(2) 0.2314(2) 0.0450(8) Uani 1 1 d . U . . .
H22D H 0.188326 0.729971 0.293178 0.068 Uiso 1 1 calc R U . . .
H22E H 0.178770 0.739156 0.183987 0.068 Uiso 1 1 calc R U . . .
H22F H 0.320744 0.728478 0.223851 0.068 Uiso 1 1 calc R U . . .
C23A C 0.3612(3) 0.5607(2) 0.1410(2) 0.0316(6) Uani 1 1 d . U . . .
Rh1B Rh 0.50269(2) 0.07963(2) 0.48548(2) 0.02703(8) Uani 1 1 d . . . . .
O1B O 0.6082(2) 0.06394(16) 0.58070(14) 0.0323(5) Uani 1 1 d . U . . .
O2B O 0.6042(2) -0.08574(15) 0.60726(14) 0.0321(5) Uani 1 1 d . U . . .
O3B O 0.3465(2) 0.13489(15) 0.56517(14) 0.0309(4) Uani 1 1 d . U . . .
O4B O 0.3388(2) -0.01385(15) 0.59207(14) 0.0310(4) Uani 1 1 d . U . . .
N1B N 0.4997(8) 0.2282(6) 0.4598(5) 0.0280(17) Uani 0.512(11) 1 d D U P B 1
N2B N 0.3996(7) 0.2854(5) 0.4443(5) 0.058(2) Uani 0.512(11) 1 d D U P B 1
N3B N 0.2967(11) 0.3332(8) 0.4293(10) 0.099(4) Uani 0.512(11) 1 d D U P B 1
N1B' N 0.5282(10) 0.2132(8) 0.4648(7) 0.035(3) Uiso 0.488(11) 1 d D U P B 2
C1B C 0.6032(4) 0.2615(4) 0.4619(2) 0.0558(11) Uani 1 1 d D U . . .
C2B C 0.7206(5) 0.2072(4) 0.4811(3) 0.0580(11) Uani 1 1 d . U . . .
H2B H 0.740563 0.130707 0.496580 0.070 Uiso 1 1 calc R U . . .
C3B C 0.8114(4) 0.2485(4) 0.4808(3) 0.0576(10) Uani 1 1 d . U . . .
H3B H 0.904077 0.204884 0.495379 0.069 Uiso 1 1 calc R U . . .
C4B C 0.7864(4) 0.3454(4) 0.4622(3) 0.0519(10) Uani 1 1 d . U . . .
C5B C 0.6697(4) 0.4012(3) 0.4441(3) 0.0549(10) Uani 1 1 d . U . . .
H5B H 0.650319 0.478165 0.430279 0.066 Uiso 1 1 calc R U . . .
C6B C 0.5783(4) 0.3607(3) 0.4434(3) 0.0543(10) Uani 1 1 d . U . . .
H6B H 0.486044 0.404882 0.428460 0.065 Uiso 1 1 calc R U . . .
C8B C 0.6378(3) -0.0137(2) 0.61999(19) 0.0319(6) Uani 1 1 d . U . . .
C9B C 0.7198(3) -0.0215(3) 0.6888(2) 0.0405(7) Uani 1 1 d . U . . .
C10B C 0.7581(4) 0.0682(3) 0.6931(3) 0.0518(9) Uani 1 1 d . U . . .
H10A H 0.813219 0.073245 0.634821 0.078 Uiso 1 1 calc R U . . .
H10B H 0.813237 0.063055 0.744739 0.078 Uiso 1 1 calc R U . . .
H10C H 0.675530 0.132852 0.702734 0.078 Uiso 1 1 calc R U . . .
C11B C 0.8341(4) -0.1129(4) 0.6705(3) 0.0597(12) Uani 1 1 d . U . . .
H11A H 0.804410 -0.175594 0.661839 0.089 Uiso 1 1 calc R U . . .
H11B H 0.889392 -0.124627 0.722576 0.089 Uiso 1 1 calc R U . . .
H11C H 0.889738 -0.103707 0.613860 0.089 Uiso 1 1 calc R U . . .
C12B C 0.6467(3) -0.0336(2) 0.7720(2) 0.0397(7) Uani 1 1 d . U . . .
H12A H 0.631981 -0.104589 0.769639 0.048 Uiso 1 1 calc R U . . .
H12B H 0.703295 -0.034609 0.823081 0.048 Uiso 1 1 calc R U . . .
C13B C 0.5221(3) 0.0455(2) 0.7917(2) 0.0360(7) Uani 1 1 d . U . . .
C14B C 0.5092(4) 0.1310(2) 0.8340(2) 0.0395(8) Uani 1 1 d . U . . .
H14B H 0.591023 0.142444 0.854871 0.047 Uiso 1 1 calc R U . . .
C15B C 0.3941(4) 0.2026(2) 0.8505(2) 0.0424(8) Uani 1 1 d . U . . .
H15B H 0.384652 0.269896 0.884861 0.051 Uiso 1 1 calc R U . . .
C16B C 0.2914(4) 0.1886(2) 0.8232(2) 0.0396(7) Uani 1 1 d . U . . .
H16B H 0.200078 0.244898 0.836566 0.048 Uiso 1 1 calc R U . . .
C17B C 0.3026(3) 0.1040(2) 0.7791(2) 0.0352(7) Uani 1 1 d . U . . .
C18B C 0.4187(3) 0.0333(2) 0.76429(19) 0.0336(6) Uani 1 1 d . U . . .
H18B H 0.428614 -0.034066 0.729908 0.040 Uiso 1 1 calc R U . . .
C19B C 0.1938(3) 0.0879(2) 0.7456(2) 0.0379(7) Uani 1 1 d . U . . .
H19A H 0.108725 0.126570 0.787337 0.045 Uiso 1 1 calc R U . . .
H19B H 0.206344 0.009500 0.746655 0.045 Uiso 1 1 calc R U . . .
C20B C 0.1754(3) 0.1225(2) 0.6558(2) 0.0349(7) Uani 1 1 d . U . . .
C21B C 0.0791(3) 0.0848(3) 0.6237(3) 0.0473(9) Uani 1 1 d . U . . .
H21A H 0.110718 0.005642 0.625191 0.071 Uiso 1 1 calc R U . . .
H21B H 0.066888 0.107059 0.559811 0.071 Uiso 1 1 calc R U . . .
H21C H -0.009123 0.114791 0.663139 0.071 Uiso 1 1 calc R U . . .
C22B C 0.1329(3) 0.2330(2) 0.6536(3) 0.0432(8) Uani 1 1 d . U . . .
H22A H 0.043773 0.263682 0.691870 0.065 Uiso 1 1 calc R U . . .
H22B H 0.123232 0.255204 0.589522 0.065 Uiso 1 1 calc R U . . .
H22C H 0.201378 0.259152 0.677931 0.065 Uiso 1 1 calc R U . . .
C23B C 0.2967(3) 0.0780(2) 0.59988(19) 0.0299(6) Uani 1 1 d . U . . .
N1N N 0.8329(16) 0.6779(12) -0.2319(11) 0.117(5) Uiso 0.447(9) 1 d D U P A 2
N2N N 0.770(2) 0.6927(15) -0.1676(12) 0.140(7) Uiso 0.447(9) 1 d D U P A 2
N3N N 0.234(2) 0.3301(14) 0.4450(11) 0.138(7) Uiso 0.488(11) 1 d D U P B 2
N4N N 0.257(2) 0.3367(14) 0.3773(11) 0.141(7) Uiso 0.488(11) 1 d D U P B 2
F1_1 F 0.9045(11) 0.4069(11) 0.5387(6) 0.082(3) Uani 0.472(12) 1 d D U P C 1
F2_1 F 0.8877(12) 0.4580(11) 0.4165(8) 0.117(6) Uani 0.472(12) 1 d D U P C 1
F3_1 F 1.0069(6) 0.3182(6) 0.4442(7) 0.096(4) Uani 0.472(12) 1 d D U P C 1
C7_1 C 0.8863(5) 0.3886(4) 0.4625(3) 0.0665(12) Uani 0.472(12) 1 d D U P C 1
F1_2 F 0.9471(8) 0.3781(9) 0.3893(5) 0.098(3) Uani 0.528(12) 1 d D U P C 2
F2_2 F 0.8312(9) 0.4885(5) 0.4708(8) 0.105(3) Uani 0.528(12) 1 d D U P C 2
F3_2 F 0.9483(11) 0.3677(10) 0.5215(7) 0.113(5) Uani 0.528(12) 1 d D U P C 2
C7_2 C 0.8863(5) 0.3886(4) 0.4625(3) 0.0665(12) Uani 0.528(12) 1 d D U P C 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
Rh1A Rh1A 2.4039(4) 2_665 ?
Rh1A O1A 2.026(2) . ?
Rh1A O2A 2.049(2) 2_665 ?
Rh1A O3A 2.044(2) . ?
Rh1A O4A 2.030(2) 2_665 ?
Rh1A N1A 2.165(7) . ?
Rh1A N1A' 2.085(8) . ?
F1A C7A 1.315(6) . ?
F2A C7A 1.334(5) . ?
F3A C7A 1.348(6) . ?
O1A C8A 1.268(4) . ?
O2A C8A 1.276(4) . ?
O3A C23A 1.265(4) . ?
O4A C23A 1.273(4) . ?
N1A N2A 1.298(11) . ?
N1A C1A 1.430(8) . ?
N2A N3A 1.250(10) . ?
N1A' C1A 1.2801(10) . ?
C1A C2A 1.401(7) . ?
C1A C6A 1.419(6) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.391(5) . ?
C3A H3A 1.1030 . ?
C3A C4A 1.398(6) . ?
C4A C5A 1.385(6) . ?
C4A C7A 1.496(5) . ?
C5A H5A 1.1030 . ?
C5A C6A 1.379(5) . ?
C6A H6A 0.9500 . ?
C8A C9A 1.527(5) . ?
C9A C10A 1.526(4) . ?
C9A C11A 1.544(4) . ?
C9A C12A 1.553(5) . ?
C10A H10D 1.0970 . ?
C10A H10E 1.0970 . ?
C10A H10F 1.0970 . ?
C11A H11D 1.0970 . ?
C11A H11E 1.0970 . ?
C11A H11F 1.0970 . ?
C12A H12C 1.1110 . ?
C12A H12D 1.1110 . ?
C12A C13A 1.519(5) . ?
C13A C14A 1.397(5) . ?
C13A C18A 1.389(5) . ?
C14A H14A 1.1030 . ?
C14A C15A 1.395(5) . ?
C15A H15A 1.1030 . ?
C15A C16A 1.395(6) . ?
C16A H16A 1.1030 . ?
C16A C17A 1.380(5) . ?
C17A C18A 1.398(5) . ?
C17A C19A 1.523(5) . ?
C18A H18A 1.1030 . ?
C19A H19C 1.1110 . ?
C19A H19D 1.1110 . ?
C19A C20A 1.558(5) . ?
C20A C21A 1.536(5) . ?
C20A C22A 1.529(5) . ?
C20A C23A 1.525(4) . ?
C21A H21D 1.0970 . ?
C21A H21E 1.0970 . ?
C21A H21F 1.0970 . ?
C22A H22D 1.0970 . ?
C22A H22E 1.0970 . ?
C22A H22F 1.0970 . ?
Rh1B Rh1B 2.4021(4) 2_656 ?
Rh1B O1B 2.042(2) . ?
Rh1B O2B 2.037(2) 2_656 ?
Rh1B O3B 2.027(2) . ?
Rh1B O4B 2.050(2) 2_656 ?
Rh1B N1B 2.208(8) . ?
Rh1B N1B' 2.098(11) . ?
O1B C8B 1.268(4) . ?
O2B C8B 1.266(4) . ?
O3B C23B 1.261(4) . ?
O4B C23B 1.273(4) . ?
N1B N2B 1.235(10) . ?
N1B C1B 1.440(9) . ?
N2B N3B 1.217(11) . ?
N1B' C1B 1.288(11) . ?
C1B C2B 1.396(7) . ?
C1B C6B 1.425(7) . ?
C2B H2B 1.1030 . ?
C2B C3B 1.376(6) . ?
C3B H3B 1.1030 . ?
C3B C4B 1.393(7) . ?
C4B C5B 1.391(7) . ?
C4B C7_1 1.492(7) . ?
C4B C7_2 1.492(7) . ?
C5B H5B 1.1030 . ?
C5B C6B 1.375(6) . ?
C6B H6B 1.1030 . ?
C8B C9B 1.526(5) . ?
C9B C10B 1.526(5) . ?
C9B C11B 1.541(5) . ?
C9B C12B 1.554(5) . ?
C10B H10A 1.0970 . ?
C10B H10B 1.0970 . ?
C10B H10C 1.0970 . ?
C11B H11A 1.0970 . ?
C11B H11B 1.0970 . ?
C11B H11C 1.0970 . ?
C12B H12A 1.1110 . ?
C12B H12B 1.1110 . ?
C12B C13B 1.522(5) . ?
C13B C14B 1.389(5) . ?
C13B C18B 1.386(5) . ?
C14B H14B 1.1030 . ?
C14B C15B 1.393(5) . ?
C15B H15B 1.1030 . ?
C15B C16B 1.390(5) . ?
C16B H16B 1.1030 . ?
C16B C17B 1.396(4) . ?
C17B C18B 1.394(5) . ?
C17B C19B 1.513(5) . ?
C18B H18B 1.1030 . ?
C19B H19A 1.1110 . ?
C19B H19B 1.1110 . ?
C19B C20B 1.556(5) . ?
C20B C21B 1.537(5) . ?
C20B C22B 1.531(4) . ?
C20B C23B 1.528(4) . ?
C21B H21A 1.0970 . ?
C21B H21B 1.0970 . ?
C21B H21C 1.0970 . ?
C22B H22A 1.0970 . ?
C22B H22B 1.0970 . ?
C22B H22C 1.0970 . ?
N1N N2N 1.181(10) . ?
N3N N4N 1.115(10) . ?
F1_1 C7_1 1.321(10) . ?
F2_1 C7_1 1.265(9) . ?
F3_1 C7_1 1.434(9) . ?
F1_2 C7_2 1.294(8) . ?
F2_2 C7_2 1.392(9) . ?
F3_2 C7_2 1.237(10) . ?

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
O1A Rh1A Rh1A 89.01(6) . 2_665 ?
O1A Rh1A O2A 175.87(8) . 2_665 ?
O1A Rh1A O3A 90.94(10) . . ?
O1A Rh1A O4A 88.53(9) . 2_665 ?
O1A Rh1A N1A 89.2(3) . . ?
O1A Rh1A N1A' 95.7(4) . . ?
O2A Rh1A Rh1A 86.89(6) 2_665 2_665 ?
O2A Rh1A N1A 94.9(3) 2_665 . ?
O2A Rh1A N1A' 88.4(4) 2_665 . ?
O3A Rh1A Rh1A 86.28(6) . 2_665 ?
O3A Rh1A O2A 88.33(9) . 2_665 ?
O3A Rh1A N1A 94.2(2) . . ?
O3A Rh1A N1A' 89.1(4) . . ?
O4A Rh1A Rh1A 89.50(6) 2_665 2_665 ?
O4A Rh1A O2A 91.91(9) 2_665 2_665 ?
O4A Rh1A O3A 175.75(8) 2_665 . ?
O4A Rh1A N1A 90.0(2) 2_665 . ?
O4A Rh1A N1A' 95.2(4) 2_665 . ?
N1A Rh1A Rh1A 178.2(3) . 2_665 ?
C8A O1A Rh1A 119.0(2) . . ?
C8A O2A Rh1A 119.9(2) . 2_665 ?
C23A O3A Rh1A 120.96(18) . . ?
C23A O4A Rh1A 118.0(2) . 2_665 ?
N2A N1A Rh1A 114.1(5) . . ?
N2A N1A C1A 119.9(7) . . ?
C1A N1A Rh1A 125.9(6) . . ?
N3A N2A N1A 167.6(8) . . ?
C1A N1A' Rh1A 145.1(9) . . ?
N1A' C1A C2A 114.7(7) . . ?
N1A' C1A C6A 125.5(7) . . ?
C2A C1A N1A 126.1(6) . . ?
C2A C1A C6A 119.7(3) . . ?
C6A C1A N1A 114.2(5) . . ?
C1A C2A H2A 120.2 . . ?
C3A C2A C1A 119.5(4) . . ?
C3A C2A H2A 120.2 . . ?
C2A C3A H3A 120.1 . . ?
C2A C3A C4A 119.7(4) . . ?
C4A C3A H3A 120.1 . . ?
C3A C4A C7A 119.2(4) . . ?
C5A C4A C3A 121.3(4) . . ?
C5A C4A C7A 119.5(4) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A C4A 119.5(4) . . ?
C6A C5A H5A 120.2 . . ?
C1A C6A H6A 119.9 . . ?
C5A C6A C1A 120.2(4) . . ?
C5A C6A H6A 119.9 . . ?
F1A C7A F2A 106.5(4) . . ?
F1A C7A F3A 107.9(4) . . ?
F1A C7A C4A 113.0(4) . . ?
F2A C7A F3A 104.8(4) . . ?
F2A C7A C4A 112.5(4) . . ?
F3A C7A C4A 111.6(4) . . ?
O1A C8A O2A 125.1(3) . . ?
O1A C8A C9A 117.4(3) . . ?
O2A C8A C9A 117.4(3) . . ?
C8A C9A C11A 107.6(3) . . ?
C8A C9A C12A 109.1(3) . . ?
C10A C9A C8A 110.4(3) . . ?
C10A C9A C11A 110.1(3) . . ?
C10A C9A C12A 111.0(3) . . ?
C11A C9A C12A 108.6(3) . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9A C12A H12C 108.7 . . ?
C9A C12A H12D 108.7 . . ?
H12C C12A H12D 107.6 . . ?
C13A C12A C9A 114.0(3) . . ?
C13A C12A H12C 108.7 . . ?
C13A C12A H12D 108.7 . . ?
C14A C13A C12A 121.7(3) . . ?
C18A C13A C12A 119.1(3) . . ?
C18A C13A C14A 119.2(3) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A C13A 120.2(4) . . ?
C15A C14A H14A 119.9 . . ?
C14A C15A H15A 120.2 . . ?
C14A C15A C16A 119.5(3) . . ?
C16A C15A H15A 120.2 . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A C15A 120.9(4) . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A C18A 119.1(4) . . ?
C16A C17A C19A 122.1(3) . . ?
C18A C17A C19A 118.7(3) . . ?
C13A C18A C17A 121.0(3) . . ?
C13A C18A H18A 119.5 . . ?
C17A C18A H18A 119.5 . . ?
C17A C19A H19C 108.7 . . ?
C17A C19A H19D 108.7 . . ?
C17A C19A C20A 114.3(3) . . ?
H19C C19A H19D 107.6 . . ?
C20A C19A H19C 108.7 . . ?
C20A C19A H19D 108.7 . . ?
C21A C20A C19A 108.4(3) . . ?
C22A C20A C19A 111.1(3) . . ?
C22A C20A C21A 110.2(3) . . ?
C23A C20A C19A 108.2(3) . . ?
C23A C20A C21A 108.8(3) . . ?
C23A C20A C22A 110.2(3) . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
O3A C23A O4A 125.2(3) . . ?
O3A C23A C20A 118.6(3) . . ?
O4A C23A C20A 116.2(3) . . ?
O1B Rh1B Rh1B 86.59(6) . 2_656 ?
O1B Rh1B O4B 88.31(9) . 2_656 ?
O1B Rh1B N1B 94.5(2) . . ?
O1B Rh1B N1B' 87.7(3) . . ?
O2B Rh1B Rh1B 89.17(6) 2_656 2_656 ?
O2B Rh1B O1B 175.73(8) 2_656 . ?
O2B Rh1B O4B 91.90(9) 2_656 2_656 ?
O2B Rh1B N1B 89.7(2) 2_656 . ?
O2B Rh1B N1B' 96.6(3) 2_656 . ?
O3B Rh1B Rh1B 88.82(6) . 2_656 ?
O3B Rh1B O1B 90.78(9) . . ?
O3B Rh1B O2B 88.69(9) . 2_656 ?
O3B Rh1B O4B 175.77(8) . 2_656 ?
O3B Rh1B N1B 89.2(2) . . ?
O3B Rh1B N1B' 94.8(3) . . ?
O4B Rh1B Rh1B 87.00(6) 2_656 2_656 ?
O4B Rh1B N1B 95.0(2) 2_656 . ?
O4B Rh1B N1B' 89.3(3) 2_656 . ?
N1B Rh1B Rh1B 177.7(2) . 2_656 ?
C8B O1B Rh1B 120.7(2) . . ?
C8B O2B Rh1B 118.2(2) . 2_656 ?
C23B O3B Rh1B 119.03(19) . . ?
C23B O4B Rh1B 119.6(2) . 2_656 ?
N2B N1B Rh1B 115.6(6) . . ?
N2B N1B C1B 119.6(7) . . ?
C1B N1B Rh1B 124.8(5) . . ?
N3B N2B N1B 173.0(9) . . ?
C1B N1B' Rh1B 146.8(8) . . ?
N1B' C1B C2B 113.4(7) . . ?
N1B' C1B C6B 127.6(6) . . ?
C2B C1B N1B 126.6(6) . . ?
C2B C1B C6B 119.1(4) . . ?
C6B C1B N1B 114.3(5) . . ?
C1B C2B H2B 119.8 . . ?
C3B C2B C1B 120.5(5) . . ?
C3B C2B H2B 119.8 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.1(4) . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C7_1 119.1(4) . . ?
C3B C4B C7_2 119.1(4) . . ?
C5B C4B C3B 120.4(4) . . ?
C5B C4B C7_1 120.5(4) . . ?
C5B C4B C7_2 120.5(4) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B C4B 120.1(4) . . ?
C6B C5B H5B 119.9 . . ?
C1B C6B H6B 120.1 . . ?
C5B C6B C1B 119.8(4) . . ?
C5B C6B H6B 120.1 . . ?
O1B C8B C9B 117.8(3) . . ?
O2B C8B O1B 125.3(3) . . ?
O2B C8B C9B 116.8(3) . . ?
C8B C9B C11B 108.1(3) . . ?
C8B C9B C12B 108.2(3) . . ?
C10B C9B C8B 110.4(3) . . ?
C10B C9B C11B 110.6(4) . . ?
C10B C9B C12B 110.9(3) . . ?
C11B C9B C12B 108.6(3) . . ?
C9B C10B H10A 109.5 . . ?
C9B C10B H10B 109.5 . . ?
C9B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C9B C11B H11A 109.5 . . ?
C9B C11B H11B 109.5 . . ?
C9B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C9B C12B H12A 108.8 . . ?
C9B C12B H12B 108.8 . . ?
H12A C12B H12B 107.6 . . ?
C13B C12B C9B 114.0(3) . . ?
C13B C12B H12A 108.8 . . ?
C13B C12B H12B 108.8 . . ?
C14B C13B C12B 122.0(3) . . ?
C18B C13B C12B 119.1(3) . . ?
C18B C13B C14B 118.8(3) . . ?
C13B C14B H14B 119.6 . . ?
C13B C14B C15B 120.8(4) . . ?
C15B C14B H14B 119.6 . . ?
C14B C15B H15B 120.2 . . ?
C16B C15B C14B 119.5(3) . . ?
C16B C15B H15B 120.2 . . ?
C15B C16B H16B 119.7 . . ?
C15B C16B C17B 120.7(3) . . ?
C17B C16B H16B 119.7 . . ?
C16B C17B C19B 122.1(3) . . ?
C18B C17B C16B 118.5(3) . . ?
C18B C17B C19B 119.4(3) . . ?
C13B C18B C17B 121.7(3) . . ?
C13B C18B H18B 119.1 . . ?
C17B C18B H18B 119.1 . . ?
C17B C19B H19A 108.7 . . ?
C17B C19B H19B 108.7 . . ?
C17B C19B C20B 114.2(3) . . ?
H19A C19B H19B 107.6 . . ?
C20B C19B H19A 108.7 . . ?
C20B C19B H19B 108.7 . . ?
C21B C20B C19B 108.6(3) . . ?
C22B C20B C19B 111.1(3) . . ?
C22B C20B C21B 110.1(3) . . ?
C23B C20B C19B 108.9(3) . . ?
C23B C20B C21B 107.6(3) . . ?
C23B C20B C22B 110.4(3) . . ?
C20B C21B H21A 109.5 . . ?
C20B C21B H21B 109.5 . . ?
C20B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C20B C22B H22A 109.5 . . ?
C20B C22B H22B 109.5 . . ?
C20B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
O3B C23B O4B 125.5(3) . . ?
O3B C23B C20B 117.6(3) . . ?
O4B C23B C20B 116.9(3) . . ?
F1_1 C7_1 C4B 111.8(7) . . ?
F1_1 C7_1 F3_1 93.6(7) . . ?
F2_1 C7_1 C4B 120.4(6) . . ?
F2_1 C7_1 F1_1 110.6(10) . . ?
F2_1 C7_1 F3_1 104.6(8) . . ?
F3_1 C7_1 C4B 112.5(5) . . ?
F1_2 C7_2 C4B 109.4(5) . . ?
F1_2 C7_2 F2_2 101.8(7) . . ?
F2_2 C7_2 C4B 107.9(6) . . ?
F3_2 C7_2 C4B 115.7(7) . . ?
F3_2 C7_2 F1_2 116.5(9) . . ?
F3_2 C7_2 F2_2 104.1(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
Rh1A O1A C8A O2A -2.7(4) . . . . ?
Rh1A O1A C8A C9A 176.9(2) . . . . ?
Rh1A O2A C8A O1A 2.2(4) 2_665 . . . ?
Rh1A O2A C8A C9A -177.4(2) 2_665 . . . ?
Rh1A O3A C23A O4A 2.5(5) . . . . ?
Rh1A O3A C23A C20A -177.8(2) . . . . ?
Rh1A O4A C23A O3A -1.8(5) 2_665 . . . ?
Rh1A O4A C23A C20A 178.4(2) 2_665 . . . ?
Rh1A N1A N2A N3A 38(5) . . . . ?
Rh1A N1A C1A C2A 2.2(10) . . . . ?
Rh1A N1A C1A C6A -179.5(5) . . . . ?
Rh1A N1A' C1A C2A -6(2) . . . . ?
Rh1A N1A' C1A C6A 175.7(13) . . . . ?
O1A C8A C9A C10A -4.7(4) . . . . ?
O1A C8A C9A C11A -124.9(3) . . . . ?
O1A C8A C9A C12A 117.5(3) . . . . ?
O2A C8A C9A C10A 175.0(3) . . . . ?
O2A C8A C9A C11A 54.8(4) . . . . ?
O2A C8A C9A C12A -62.9(3) . . . . ?
N1A C1A C2A C3A 176.8(6) . . . . ?
N1A C1A C6A C5A -177.1(6) . . . . ?
N2A N1A C1A C2A 178.9(7) . . . . ?
N2A N1A C1A C6A -2.8(11) . . . . ?
N1A' C1A C2A C3A -179.7(8) . . . . ?
N1A' C1A C6A C5A 179.4(9) . . . . ?
C1A N1A N2A N3A -139(4) . . . . ?
C1A C2A C3A C4A 0.7(6) . . . . ?
C2A C1A C6A C5A 1.3(6) . . . . ?
C2A C3A C4A C5A 0.0(6) . . . . ?
C2A C3A C4A C7A 178.5(4) . . . . ?
C3A C4A C5A C6A -0.1(6) . . . . ?
C3A C4A C7A F1A 24.7(6) . . . . ?
C3A C4A C7A F2A -95.9(5) . . . . ?
C3A C4A C7A F3A 146.6(4) . . . . ?
C4A C5A C6A C1A -0.5(6) . . . . ?
C5A C4A C7A F1A -156.7(4) . . . . ?
C5A C4A C7A F2A 82.6(5) . . . . ?
C5A C4A C7A F3A -34.9(6) . . . . ?
C6A C1A C2A C3A -1.4(6) . . . . ?
C7A C4A C5A C6A -178.6(4) . . . . ?
C8A C9A C12A C13A -51.1(4) . . . . ?
C9A C12A C13A C14A -91.7(4) . . . . ?
C9A C12A C13A C18A 89.0(4) . . . . ?
C10A C9A C12A C13A 70.7(4) . . . . ?
C11A C9A C12A C13A -168.1(3) . . . . ?
C12A C13A C14A C15A 179.3(3) . . . . ?
C12A C13A C18A C17A -178.9(3) . . . . ?
C13A C14A C15A C16A -0.6(6) . . . . ?
C14A C13A C18A C17A 1.7(5) . . . . ?
C14A C15A C16A C17A 2.2(6) . . . . ?
C15A C16A C17A C18A -1.7(6) . . . . ?
C15A C16A C17A C19A -179.2(3) . . . . ?
C16A C17A C18A C13A -0.2(5) . . . . ?
C16A C17A C19A C20A 87.3(4) . . . . ?
C17A C19A C20A C21A 171.9(3) . . . . ?
C17A C19A C20A C22A -66.9(4) . . . . ?
C17A C19A C20A C23A 54.1(4) . . . . ?
C18A C13A C14A C15A -1.3(5) . . . . ?
C18A C17A C19A C20A -90.2(4) . . . . ?
C19A C17A C18A C13A 177.3(3) . . . . ?
C19A C20A C23A O3A -116.7(3) . . . . ?
C19A C20A C23A O4A 63.0(4) . . . . ?
C21A C20A C23A O3A 125.8(3) . . . . ?
C21A C20A C23A O4A -54.5(4) . . . . ?
C22A C20A C23A O3A 4.9(5) . . . . ?
C22A C20A C23A O4A -175.4(3) . . . . ?
Rh1B O1B C8B O2B -2.1(4) . . . . ?
Rh1B O1B C8B C9B 178.3(2) . . . . ?
Rh1B O2B C8B O1B 1.6(4) 2_656 . . . ?
Rh1B O2B C8B C9B -178.9(2) 2_656 . . . ?
Rh1B O3B C23B O4B 3.0(4) . . . . ?
Rh1B O3B C23B C20B -176.7(2) . . . . ?
Rh1B O4B C23B O3B -2.2(4) 2_656 . . . ?
Rh1B O4B C23B C20B 177.5(2) 2_656 . . . ?
Rh1B N1B C1B C2B -0.8(9) . . . . ?
Rh1B N1B C1B C6B -179.8(4) . . . . ?
Rh1B N1B' C1B C2B -1.3(17) . . . . ?
Rh1B N1B' C1B C6B 179.9(10) . . . . ?
O1B C8B C9B C10B -3.7(4) . . . . ?
O1B C8B C9B C11B -124.8(4) . . . . ?
O1B C8B C9B C12B 117.9(3) . . . . ?
O2B C8B C9B C10B 176.7(3) . . . . ?
O2B C8B C9B C11B 55.7(4) . . . . ?
O2B C8B C9B C12B -61.7(4) . . . . ?
N1B C1B C2B C3B -179.9(5) . . . . ?
N1B C1B C6B C5B 179.4(5) . . . . ?
N2B N1B C1B C2B 177.7(7) . . . . ?
N2B N1B C1B C6B -1.3(10) . . . . ?
N1B' C1B C2B C3B -179.9(7) . . . . ?
N1B' C1B C6B C5B 179.2(7) . . . . ?
C1B C2B C3B C4B 0.7(7) . . . . ?
C2B C1B C6B C5B 0.4(6) . . . . ?
C2B C3B C4B C5B 0.3(7) . . . . ?
C2B C3B C4B C7_1 179.8(4) . . . . ?
C2B C3B C4B C7_2 179.8(4) . . . . ?
C3B C4B C5B C6B -0.9(7) . . . . ?
C3B C4B C7_1 F1_1 -76.3(9) . . . . ?
C3B C4B C7_1 F2_1 151.4(11) . . . . ?
C3B C4B C7_1 F3_1 27.4(8) . . . . ?
C3B C4B C7_2 F1_2 90.2(8) . . . . ?
C3B C4B C7_2 F2_2 -159.9(7) . . . . ?
C3B C4B C7_2 F3_2 -43.8(11) . . . . ?
C4B C5B C6B C1B 0.5(6) . . . . ?
C5B C4B C7_1 F1_1 103.2(8) . . . . ?
C5B C4B C7_1 F2_1 -29.1(13) . . . . ?
C5B C4B C7_1 F3_1 -153.0(7) . . . . ?
C5B C4B C7_2 F1_2 -90.3(8) . . . . ?
C5B C4B C7_2 F2_2 19.6(8) . . . . ?
C5B C4B C7_2 F3_2 135.7(10) . . . . ?
C6B C1B C2B C3B -1.0(6) . . . . ?
C8B C9B C12B C13B -54.9(4) . . . . ?
C9B C12B C13B C14B -87.9(4) . . . . ?
C9B C12B C13B C18B 90.0(4) . . . . ?
C10B C9B C12B C13B 66.4(4) . . . . ?
C11B C9B C12B C13B -171.9(3) . . . . ?
C12B C13B C14B C15B 179.3(3) . . . . ?
C12B C13B C18B C17B -178.8(3) . . . . ?
C13B C14B C15B C16B -0.8(6) . . . . ?
C14B C13B C18B C17B -0.8(5) . . . . ?
C14B C15B C16B C17B -0.5(5) . . . . ?
C15B C16B C17B C18B 1.1(5) . . . . ?
C15B C16B C17B C19B -177.6(3) . . . . ?
C16B C17B C18B C13B -0.4(5) . . . . ?
C16B C17B C19B C20B 90.8(4) . . . . ?
C17B C19B C20B C21B 169.3(3) . . . . ?
C17B C19B C20B C22B -69.4(4) . . . . ?
C17B C19B C20B C23B 52.3(4) . . . . ?
C18B C13B C14B C15B 1.4(5) . . . . ?
C18B C17B C19B C20B -87.9(4) . . . . ?
C19B C17B C18B C13B 178.2(3) . . . . ?
C19B C20B C23B O3B -118.4(3) . . . . ?
C19B C20B C23B O4B 61.9(4) . . . . ?
C21B C20B C23B O3B 124.0(3) . . . . ?
C21B C20B C23B O4B -55.7(4) . . . . ?
C22B C20B C23B O3B 3.8(4) . . . . ?
C22B C20B C23B O4B -175.9(3) . . . . ?
C7_1 C4B C5B C6B 179.6(4) . . . . ?
C7_2 C4B C5B C6B 179.6(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 -0.274 0.189 0.241 102.3 38.8 '1 CH3Cl2'
2 0.274 -0.189 0.759 102.3 39.9 '1 CH3Cl2'

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 1.812
_oxdiff_exptl_absorpt_empirical_full_min 0.623
####################################################################### 
# 
# 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_cryst_8b
_database_code_depnum_ccdc_archive 'CCDC 2524966'
loop_
_audit_author_name
_audit_author_address
'Bodhisattwa Mandal'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2026-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H54 N4.6 O8 Rh2, 0.41(N2), 2(C H Cl3)'
_chemical_formula_sum            'C48 H56 Cl6 N5.42 O8 Rh2'
_chemical_formula_weight         1255.38
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   9.8820(4)
_cell_length_b                   10.9681(6)
_cell_length_c                   13.0253(5)
_cell_angle_alpha                99.241(4)
_cell_angle_beta                 93.779(4)
_cell_angle_gamma                104.961(4)
_cell_volume                     1337.65(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10600
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.9850
_cell_measurement_theta_min      3.4440
_cell_oxdiff_angle_alpha         99.241(4)
_cell_oxdiff_angle_beta          93.779(3)
_cell_oxdiff_angle_gamma         104.961(4)
_cell_oxdiff_length_a            9.8820(4)
_cell_oxdiff_length_b            10.9681(6)
_cell_oxdiff_length_c            13.0253(5)
_cell_oxdiff_measurement_reflns_used 10600
_cell_oxdiff_volume              1337.66(11)
_shelx_estimated_absorpt_T_max   0.224
_shelx_estimated_absorpt_T_min   0.142
_exptl_absorpt_coefficient_mu    8.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25638
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.436
_diffrn_reflns_theta_min         3.460
_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 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -17.00   0.50    0.80    --  -47.19 132.00 -33.00  148
  2  ω   -118.00 -69.00   0.50    0.80    --  -47.19-132.00-102.00   98
  3  ω   -119.00 -65.00   0.50    0.80    --  -47.19-138.00  81.00  108
  4  ω    -96.00 -20.00   0.50    0.80    --  -47.19 138.00 142.00  152
  5  ω     42.00 102.00   0.50    0.80    --   47.19-138.00  81.00  120
  6  ω     38.00  98.00   0.50    0.80    --   47.19-132.00-102.00  120
  7  ω   -162.00 -69.00   0.50    3.22    --  -91.75-132.00-102.00  186
  8  ω   -158.00 -65.00   0.50    3.22    --  -91.75-138.00  81.00  186
  9  ω    -91.00 -21.00   0.50    3.22    --  -91.75 132.00 -33.00  140
 10  ω     42.00 121.00   0.50    3.22    --  113.25-138.00  81.00  158
 11  ω     91.00 178.00   0.50    3.22    --  113.25 132.00 -33.00  174
 12  ω     43.00 117.00   0.50    3.22    --  113.25-132.00-102.00  148
 13  ω     87.00 175.00   0.50    3.22    --  113.25 138.00 142.00  176
 14  ω   -120.00 -35.00   0.50    0.80    --  -47.19 -38.00 120.00  170
 15  ω    -39.00  26.00   0.50    0.80    --  -47.19  38.00 -60.00  130
 16  ω    -39.00  26.00   0.50    0.80    --  -47.19  38.00  90.00  130
 17  ω    -12.00  28.00   0.50    0.80    --  -47.19  19.00-120.00   80
 18  ω    -27.00  12.00   0.50    0.80    --   47.19 -19.00 -90.00   78
 19  ω    -27.00  12.00   0.50    0.80    --   47.19 -19.00   0.00   78
 20  ω    -49.00 -20.00   0.50    3.22    --  -91.75  45.00 120.00   58
 21  ω    -49.00 -20.00   0.50    3.22    --  -91.75  45.00 -60.00   58
 22  ω   -165.00 -79.00   0.50    3.22    --  -91.75 -35.00 125.52  172
 23  ω   -165.00 -79.00   0.50    3.22    --  -91.75 -35.00 125.52  172
 24  ω    101.00 178.00   0.50    3.22    --  113.25  45.00-120.00  154
 25  ω     42.00 106.00   0.50    3.22    --  113.25 -95.00 -90.00  128
 26  ω     42.00 106.00   0.50    3.22    --  113.25 -95.00 -90.00  128
 27  ω     42.00  75.00   0.50    3.22    --  113.25 -61.00 -30.00   66
 28  ω    100.00 176.00   0.50    3.22    --  113.25  15.00  30.00  152
 29  ω     42.00 106.00   0.50    3.22    --  113.25 -95.00 120.00  128
 30  ω    101.00 178.00   0.50    3.22    --  113.25  45.00-120.00  154
 31  ω     42.00  75.00   0.50    3.22    --  113.25 -61.00 -60.00   66
 32  ω    101.00 154.00   0.50    3.22    --  113.25  15.00 150.00  106
 33  ω     50.00 106.00   0.50    3.22    --  113.25 -95.00  90.00  112
 34  ω     59.00 102.00   0.50    3.22    --  113.25 -95.00 -60.00   86
 35  ω     42.00  75.00   0.50    3.22    --  113.25 -61.00   0.00   66
 36  ω     42.00  67.00   0.50    3.22    --  113.25 -61.00  30.00   50
 37  ω     43.00  70.00   0.50    3.22    --  113.25 -61.00  90.00   54
 38  ω     48.00  75.00   0.50    3.22    --  113.25 -61.00  60.00   54
 39  ω     43.00 106.00   0.50    3.22    --  113.25 -95.00-180.00  126
 40  ω     42.00  72.00   0.50    3.22    --  113.25 -95.00-120.00   60
 41  ω     77.00 105.00   0.50    3.22    --  113.25 -95.00-120.00   56
 42  ω     79.00 106.00   0.50    3.22    --  113.25 -95.00 -30.00   54
 43  ω    113.00 178.00   0.50    3.22    --  113.25  61.00  60.00  130
 44  ω     80.00 106.00   0.50    3.22    --  113.25 -95.00   0.00   52
 45  ω    103.00 172.00   0.50    3.22    --  113.25  30.00 -30.00  138
 46  ω     51.00 105.00   0.50    3.22    --  113.25 -95.00 150.00  108
 47  ω     50.00  75.00   0.50    3.22    --  113.25 -61.00 150.00   50
 48  ω    113.00 154.00   0.50    3.22    --  113.25  30.00 150.00   82
 49  ω    111.00 172.00   0.50    3.22    --  113.25  77.00  30.00  122
 50  ω    113.00 176.00   0.50    3.22    --  113.25  61.00-180.00  126
 51  ω     44.00  74.00   0.50    3.22    --  113.25 -61.00 -90.00   60
 52  ω     47.00  75.00   0.50    3.22    --  113.25 -95.00-150.00   56
 53  ω     79.00 106.00   0.50    3.22    --  113.25 -95.00-150.00   54
 54  ω     61.00  87.00   0.50    3.22    --  113.25-125.00 -90.00   52
 55  ω     45.00  72.00   0.50    3.22    --  113.25-125.00  30.00   54
 56  ω     44.00  74.00   0.50    3.22    --  113.25 -61.00-120.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0367669000
_diffrn_orient_matrix_UB_12      0.1248326000
_diffrn_orient_matrix_UB_13      0.0446006000
_diffrn_orient_matrix_UB_21      -0.0299978000
_diffrn_orient_matrix_UB_22      0.0224913000
_diffrn_orient_matrix_UB_23      -0.1120004000
_diffrn_orient_matrix_UB_31      -0.1553114000
_diffrn_orient_matrix_UB_32      -0.0761006000
_diffrn_orient_matrix_UB_33      -0.0031238000
_diffrn_oxdiff_digest_hkl        
;
431bc7eb961f0fc10bb0f1a4f8ba1b7db001b0
;
_diffrn_radiation_collimation    0.12
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4673
_reflns_number_total             5646
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.733
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1257P)²+4.1502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2163
_refine_special_details          
;
DFIX 1.437 N1A C1
DFIX 2.301 Rh1 N1A
DFIX 1.261 N1A N2A
DFIX 1.136 N2A N3A
DFIX 1.1 0.01 N1N N2N
EADP N1N N2N
DFIX -3 0.01 N2N N1
Dinitrogen and azid distances were restrained to idealize values.
The Nitrogen to C1 (C6H5CH3) was fixed to an idealized value.
The Nitrogen(azide) to Rh was fixed to an idealized value.
Dinitrogen to N1 distance was restrained to a non bonding distance.
Dinitrogen displacement parameters were constrained.
;
_olex2_refinement_description    
;
1. Restrained distances
 N1A-C1
 1.437 with sigma of 0.02
 Rh1-N1A
 2.301 with sigma of 0.02
 N1A-N2A
 1.261 with sigma of 0.02
 N2A-N3A
 1.136 with sigma of 0.02
 N1N-N2N
 1.1 with sigma of 0.01
 N2N-N1
 -3 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(N1N) = Uanis(N2N)
3. Others
 Sof(N1N)=Sof(N2N)=0.35*FVAR(2)
 Fixed Sof: N1(0.35) N1A(0.65) N2A(0.65) N3A(0.65)
4.a Ternary CH refined with riding coordinates:
 C1S(H1S)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C19(H19A,H19B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C18(H18)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.46618(5) 0.59102(4) 0.54368(3) 0.04663(19) Uani 1 1 d D . . . .
O1 O 0.5483(5) 0.5579(4) 0.6807(3) 0.0468(9) Uani 1 1 d . . . . .
O2 O 0.6117(5) 0.3869(4) 0.5987(3) 0.0495(10) Uani 1 1 d . . . . .
O3 O 0.2769(4) 0.4655(4) 0.5529(3) 0.0471(9) Uani 1 1 d . . . . .
O4 O 0.3392(5) 0.2953(4) 0.4704(3) 0.0483(9) Uani 1 1 d . . . . .
N1 N 0.391(4) 0.720(2) 0.644(2) 0.059(7) Uani 0.35 1 d . . P A 2
N1A N 0.3900(16) 0.7544(12) 0.6246(9) 0.044(3) Uani 0.65 1 d D . P A 1
N2A N 0.3707(17) 0.8356(14) 0.5688(11) 0.099(4) Uani 0.65 1 d D . P A 1
N3A N 0.3629(19) 0.9107(16) 0.5220(13) 0.095(5) Uani 0.65 1 d D . P A 1
N1N N 0.456(5) 0.972(5) 0.501(4) 0.096(14) Uani 0.205(19) 1 d D . P B -2
N2N N 0.351(5) 0.905(6) 0.473(4) 0.096(14) Uani 0.205(19) 1 d D . P B -2
C1 C 0.3204(9) 0.7457(9) 0.7175(6) 0.075(2) Uani 1 1 d D . . . .
C2 C 0.2866(9) 0.6399(10) 0.7688(7) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.310967 0.563538 0.742052 0.086 Uiso 1 1 calc R U . . .
C3 C 0.2184(9) 0.6467(9) 0.8573(7) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.196675 0.574457 0.891012 0.084 Uiso 1 1 calc R U . . .
C4 C 0.1809(9) 0.7553(10) 0.8985(7) 0.071(2) Uani 1 1 d . . . . .
C5 C 0.2128(9) 0.8617(10) 0.8470(8) 0.078(2) Uani 1 1 d . . . . .
H5 H 0.186581 0.937023 0.873914 0.094 Uiso 1 1 calc R U . . .
C6 C 0.2830(10) 0.8573(10) 0.7564(8) 0.080(2) Uani 1 1 d . . . . .
H6 H 0.304621 0.929147 0.722264 0.096 Uiso 1 1 calc R U . . .
C7 C 0.1051(11) 0.7609(12) 0.9945(8) 0.090(3) Uani 1 1 d . . . . .
H7A H 0.048131 0.674576 0.998372 0.135 Uiso 1 1 calc R U . . .
H7B H 0.043534 0.817709 0.990941 0.135 Uiso 1 1 calc R U . . .
H7C H 0.173982 0.794259 1.056847 0.135 Uiso 1 1 calc R U . . .
C8 C 0.6028(6) 0.4641(6) 0.6791(5) 0.0469(13) Uani 1 1 d . . . . .
C9 C 0.6606(8) 0.4438(7) 0.7850(6) 0.0566(16) Uani 1 1 d . . . . .
C10 C 0.8219(8) 0.4756(9) 0.7846(7) 0.070(2) Uani 1 1 d . . . . .
H10A H 0.845103 0.412836 0.731128 0.105 Uiso 1 1 calc R U . . .
H10B H 0.865616 0.472294 0.853468 0.105 Uiso 1 1 calc R U . . .
H10C H 0.857405 0.561892 0.768952 0.105 Uiso 1 1 calc R U . . .
C11 C 0.6254(8) 0.5304(8) 0.8757(5) 0.0596(17) Uani 1 1 d . . . . .
H11A H 0.664589 0.620315 0.869573 0.089 Uiso 1 1 calc R U . . .
H11B H 0.666023 0.515360 0.941668 0.089 Uiso 1 1 calc R U . . .
H11C H 0.522824 0.511819 0.874792 0.089 Uiso 1 1 calc R U . . .
C12 C 0.6013(9) 0.2998(7) 0.7929(6) 0.0616(17) Uani 1 1 d . . . . .
H12A H 0.631974 0.246253 0.735220 0.074 Uiso 1 1 calc R U . . .
H12B H 0.642785 0.285420 0.859684 0.074 Uiso 1 1 calc R U . . .
C13 C 0.4447(9) 0.2562(7) 0.7877(6) 0.0624(18) Uani 1 1 d . . . . .
C14 C 0.3753(10) 0.2581(10) 0.8787(6) 0.080(3) Uani 1 1 d . . . . .
H14 H 0.429098 0.283289 0.945470 0.096 Uiso 1 1 calc R U . . .
C15 C 0.2306(11) 0.2240(11) 0.8719(7) 0.090(3) Uani 1 1 d . . . . .
H15 H 0.185790 0.225570 0.934288 0.108 Uiso 1 1 calc R U . . .
C16 C 0.1492(10) 0.1874(10) 0.7761(7) 0.080(3) Uani 1 1 d . . . . .
H16 H 0.049346 0.165578 0.773158 0.096 Uiso 1 1 calc R U . . .
C17 C 0.2131(9) 0.1823(7) 0.6833(6) 0.0647(19) Uani 1 1 d . . . . .
C18 C 0.3603(8) 0.2141(7) 0.6914(6) 0.0602(17) Uani 1 1 d . . . . .
H18 H 0.404854 0.206960 0.629094 0.072 Uiso 1 1 calc R U . . .
C19 C 0.1296(8) 0.1457(7) 0.5774(6) 0.0622(18) Uani 1 1 d . . . . .
H19A H 0.035547 0.089274 0.583229 0.075 Uiso 1 1 calc R U . . .
H19B H 0.177224 0.095175 0.529542 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1093(8) 0.2599(7) 0.5278(6) 0.0601(17) Uani 1 1 d . . . . .
C21 C 0.0249(9) 0.3343(9) 0.5914(8) 0.078(2) Uani 1 1 d . . . . .
H21A H -0.072353 0.281212 0.587325 0.117 Uiso 1 1 calc R U . . .
H21B H 0.025376 0.412393 0.563725 0.117 Uiso 1 1 calc R U . . .
H21C H 0.066895 0.357809 0.664586 0.117 Uiso 1 1 calc R U . . .
C22 C 0.0324(8) 0.2076(8) 0.4169(6) 0.0659(19) Uani 1 1 d . . . . .
H22A H 0.080452 0.150071 0.378338 0.099 Uiso 1 1 calc R U . . .
H22B H 0.032765 0.279161 0.380481 0.099 Uiso 1 1 calc R U . . .
H22C H -0.065133 0.160066 0.421195 0.099 Uiso 1 1 calc R U . . .
C23 C 0.2548(7) 0.3479(7) 0.5156(5) 0.0514(14) Uani 1 1 d . . . . .
Cl1S Cl 0.6039(3) 0.9204(3) 0.9050(2) 0.1033(9) Uani 1 1 d . . . . .
Cl2S Cl 0.8625(2) 0.8768(2) 0.84497(18) 0.0769(5) Uani 1 1 d . . . . .
Cl3S Cl 0.7063(3) 0.9962(2) 0.7160(2) 0.0941(7) Uani 1 1 d . . . . .
C1S C 0.6941(10) 0.8818(9) 0.7966(8) 0.077(2) Uani 1 1 d . . . . .
H1S H 0.641392 0.795419 0.755638 0.093 Uiso 1 1 calc R U . . .


_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 Rh1 2.4058(9) 2_666 ?
Rh1 O1 2.037(4) . ?
Rh1 O2 2.035(4) 2_666 ?
Rh1 O3 2.040(4) . ?
Rh1 O4 2.042(4) 2_666 ?
Rh1 N1 2.08(3) . ?
Rh1 N1A 2.255(11) . ?
O1 C8 1.276(8) . ?
O2 C8 1.261(8) . ?
O3 C23 1.260(8) . ?
O4 C23 1.257(8) . ?
N1 C1 1.26(3) . ?
N1A N2A 1.278(14) . ?
N1A C1 1.436(12) . ?
N2A N3A 1.115(14) . ?
N1N N2N 1.102(10) . ?
C1 C2 1.408(13) . ?
C1 C6 1.396(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(13) . ?
C4 C5 1.414(14) . ?
C4 C7 1.500(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(14) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.529(9) . ?
C9 C10 1.541(10) . ?
C9 C11 1.512(10) . ?
C9 C12 1.559(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.491(11) . ?
C13 C14 1.407(12) . ?
C13 C18 1.400(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(12) . ?
C17 C18 1.398(12) . ?
C17 C19 1.498(10) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.549(12) . ?
C20 C21 1.508(12) . ?
C20 C22 1.535(11) . ?
C20 C23 1.545(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Cl1S C1S 1.770(11) . ?
Cl2S C1S 1.758(10) . ?
Cl3S C1S 1.748(10) . ?
C1S H1S 1.0000 . ?

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
O1 Rh1 Rh1 87.59(12) . 2_666 ?
O1 Rh1 O3 91.03(18) . . ?
O1 Rh1 O4 88.41(18) . 2_666 ?
O1 Rh1 N1 82.7(8) . . ?
O1 Rh1 N1A 93.1(3) . . ?
O2 Rh1 Rh1 88.29(13) 2_666 2_666 ?
O2 Rh1 O1 175.87(16) 2_666 . ?
O2 Rh1 O3 88.77(18) 2_666 . ?
O2 Rh1 O4 91.48(18) 2_666 2_666 ?
O2 Rh1 N1 101.4(8) 2_666 . ?
O2 Rh1 N1A 91.0(3) 2_666 . ?
O3 Rh1 Rh1 86.77(12) . 2_666 ?
O3 Rh1 O4 175.57(16) . 2_666 ?
O3 Rh1 N1 83.8(9) . . ?
O3 Rh1 N1A 90.0(4) . . ?
O4 Rh1 Rh1 88.82(12) 2_666 2_666 ?
O4 Rh1 N1 100.4(9) 2_666 . ?
O4 Rh1 N1A 94.4(4) 2_666 . ?
N1A Rh1 Rh1 176.7(4) . 2_666 ?
C8 O1 Rh1 119.3(4) . . ?
C8 O2 Rh1 119.0(4) . 2_666 ?
C23 O3 Rh1 120.0(4) . . ?
C23 O4 Rh1 117.8(4) . 2_666 ?
C1 N1 Rh1 152.0(17) . . ?
N2A N1A Rh1 116.2(9) . . ?
N2A N1A C1 118.7(11) . . ?
C1 N1A Rh1 121.6(7) . . ?
N3A N2A N1A 175(2) . . ?
N1 C1 C2 108.2(14) . . ?
N1 C1 C6 131.9(13) . . ?
C2 C1 N1A 127.4(10) . . ?
C6 C1 N1A 112.9(9) . . ?
C6 C1 C2 119.7(9) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(9) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(9) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 118.5(9) . . ?
C3 C4 C7 121.3(9) . . ?
C5 C4 C7 120.2(9) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(9) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.0(10) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 116.5(6) . . ?
O2 C8 O1 125.9(6) . . ?
O2 C8 C9 117.7(6) . . ?
C8 C9 C10 105.9(6) . . ?
C8 C9 C12 108.6(6) . . ?
C10 C9 C12 109.5(7) . . ?
C11 C9 C8 112.3(6) . . ?
C11 C9 C10 109.5(6) . . ?
C11 C9 C12 110.9(6) . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 108.7 . . ?
C9 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C9 114.1(6) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C14 C13 C12 121.8(7) . . ?
C18 C13 C12 121.0(7) . . ?
C18 C13 C14 117.2(8) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(8) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(8) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(9) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C19 122.4(8) . . ?
C18 C17 C16 117.9(7) . . ?
C18 C17 C19 119.8(7) . . ?
C13 C18 H18 118.7 . . ?
C17 C18 C13 122.6(7) . . ?
C17 C18 H18 118.7 . . ?
C17 C19 H19A 108.5 . . ?
C17 C19 H19B 108.5 . . ?
C17 C19 C20 115.0(6) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C21 C20 C19 111.6(7) . . ?
C21 C20 C22 109.4(7) . . ?
C21 C20 C23 111.0(6) . . ?
C22 C20 C19 108.7(6) . . ?
C22 C20 C23 106.6(6) . . ?
C23 C20 C19 109.5(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C20 116.3(6) . . ?
O4 C23 O3 126.6(6) . . ?
O4 C23 C20 117.1(6) . . ?
Cl1S C1S H1S 109.3 . . ?
Cl2S C1S Cl1S 108.0(5) . . ?
Cl2S C1S H1S 109.3 . . ?
Cl3S C1S Cl1S 110.2(5) . . ?
Cl3S C1S Cl2S 110.8(6) . . ?
Cl3S C1S H1S 109.3 . . ?

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 O1 C8 O2 0.1(8) . . . . ?
Rh1 O1 C8 C9 -179.2(4) . . . . ?
Rh1 O2 C8 O1 -0.1(8) 2_666 . . . ?
Rh1 O2 C8 C9 179.2(4) 2_666 . . . ?
Rh1 O3 C23 O4 -0.4(9) . . . . ?
Rh1 O3 C23 C20 179.1(4) . . . . ?
Rh1 O4 C23 O3 0.8(9) 2_666 . . . ?
Rh1 O4 C23 C20 -178.6(5) 2_666 . . . ?
Rh1 N1 C1 C2 14(6) . . . . ?
Rh1 N1 C1 C6 -171(4) . . . . ?
Rh1 N1A C1 C2 -1.8(17) . . . . ?
Rh1 N1A C1 C6 179.2(8) . . . . ?
O1 C8 C9 C10 -112.1(7) . . . . ?
O1 C8 C9 C11 7.4(8) . . . . ?
O1 C8 C9 C12 130.5(6) . . . . ?
O2 C8 C9 C10 68.5(8) . . . . ?
O2 C8 C9 C11 -172.0(6) . . . . ?
O2 C8 C9 C12 -48.9(8) . . . . ?
N1 C1 C2 C3 175.3(18) . . . . ?
N1 C1 C6 C5 -174(2) . . . . ?
N1A C1 C2 C3 -179.6(11) . . . . ?
N1A C1 C6 C5 179.5(10) . . . . ?
N2A N1A C1 C2 156.3(13) . . . . ?
N2A N1A C1 C6 -22.6(18) . . . . ?
C1 C2 C3 C4 0.2(13) . . . . ?
C2 C1 C6 C5 0.5(12) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C2 C3 C4 C7 179.3(8) . . . . ?
C3 C4 C5 C6 -0.8(12) . . . . ?
C4 C5 C6 C1 0.3(13) . . . . ?
C6 C1 C2 C3 -0.7(12) . . . . ?
C7 C4 C5 C6 -179.5(8) . . . . ?
C8 C9 C12 C13 -61.5(8) . . . . ?
C9 C12 C13 C14 -93.1(9) . . . . ?
C9 C12 C13 C18 85.5(9) . . . . ?
C10 C9 C12 C13 -176.7(6) . . . . ?
C11 C9 C12 C13 62.4(8) . . . . ?
C12 C13 C14 C15 176.5(9) . . . . ?
C12 C13 C18 C17 -174.8(7) . . . . ?
C13 C14 C15 C16 -0.3(17) . . . . ?
C14 C13 C18 C17 3.8(12) . . . . ?
C14 C15 C16 C17 1.1(17) . . . . ?
C15 C16 C17 C18 0.6(14) . . . . ?
C15 C16 C17 C19 -178.8(9) . . . . ?
C16 C17 C18 C13 -3.1(12) . . . . ?
C16 C17 C19 C20 94.6(10) . . . . ?
C17 C19 C20 C21 -63.7(9) . . . . ?
C17 C19 C20 C22 175.6(7) . . . . ?
C17 C19 C20 C23 59.6(9) . . . . ?
C18 C13 C14 C15 -2.1(14) . . . . ?
C18 C17 C19 C20 -84.7(10) . . . . ?
C19 C17 C18 C13 176.3(7) . . . . ?
C19 C20 C23 O3 -128.1(7) . . . . ?
C19 C20 C23 O4 51.4(8) . . . . ?
C21 C20 C23 O3 -4.4(10) . . . . ?
C21 C20 C23 O4 175.0(7) . . . . ?
C22 C20 C23 O3 114.6(7) . . . . ?
C22 C20 C23 O4 -66.0(8) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 2.620
_oxdiff_exptl_absorpt_empirical_full_min 0.494
_vrf_PLAT971_cryst_8b            
;
PROBLEM: Check Calcd Resid. Dens.  1.01Ang From Rh1             2.58 eA-3  
RESPONSE: Data collected on xtals that have been illumitated with hv.
The data set was compromised by a damaged sample.
;
####################################################################### 
# 
# 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_cryst_3b
_database_code_depnum_ccdc_archive 'CCDC 2516143'
loop_
_audit_author_name
_audit_author_address
'Bodhisattwa Mandal'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2026-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H54 N6 O8 Rh2, 2(C H Cl3)'
_chemical_formula_sum            'C48 H56 Cl6 N6 O8 Rh2'
_chemical_formula_weight         1263.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         RhCHONCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   9.73620(10)
_cell_length_b                   11.0255(2)
_cell_length_c                   13.0008(2)
_cell_angle_alpha                100.0470(10)
_cell_angle_beta                 93.4000(10)
_cell_angle_gamma                104.1090(10)
_cell_volume                     1325.13(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20382
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.8450
_cell_measurement_theta_min      3.4520
_shelx_estimated_absorpt_T_max   0.222
_shelx_estimated_absorpt_T_min   0.140
_exptl_absorpt_coefficient_mu    8.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28128
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.363
_diffrn_reflns_theta_min         3.472
_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 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00 125.00   0.50    0.21    --  113.25-144.00  85.00  160
  2  ω     45.00 125.00   0.50    0.21    --  113.25-144.00  85.00  160
  3  ω     45.00 105.00   0.50    0.05    --   47.44-144.00  85.00  120
  4  ω     36.00  95.00   0.50    0.05    --   47.44-127.00-105.00  118
  5  ω     43.00 113.00   0.50    0.21    --  113.25-127.00-105.00  140
  6  ω     43.00 113.00   0.50    0.21    --  113.25-127.00-105.00  140
  7  ω     58.00  84.00   0.50    0.21    --  113.25-125.00-150.00   52
  8  ω     45.00  95.00   0.50    0.21    --  113.25-125.00-180.00  100
  9  ω     77.00 105.00   0.50    0.21    --  113.25 -95.00 -60.00   56
 10  ω     74.00 105.00   0.50    0.21    --  113.25 -95.00 -90.00   62
 11  ω     80.00 106.00   0.50    0.21    --  113.25 -95.00 -30.00   52
 12  ω     74.00 105.00   0.50    0.21    --  113.25 -95.00-150.00   62
 13  ω     42.00 102.00   0.50    0.21    --  113.25 -95.00 -30.00  120
 14  ω     43.00  70.00   0.50    0.21    --  113.25 -95.00 -90.00   54
 15  ω     43.00 106.00   0.50    0.21    --  113.25 -95.00  30.00  126
 16  ω     54.00 106.00   0.50    0.21    --  113.25 -95.00  60.00  104
 17  ω     42.00  94.00   0.50    0.21    --  113.25 -95.00 120.00  104
 18  ω     66.00 106.00   0.50    0.21    --  113.25 -95.00 150.00   80
 19  ω     46.00  71.00   0.50    0.21    --  113.25-125.00 150.00   50
 20  ω     70.00 105.00   0.50    0.21    --  113.25 -95.00-180.00   70
 21  ω     42.00  82.00   0.50    0.21    --  113.25 -77.00-180.00   80
 22  ω     88.00 114.00   0.50    0.21    --  113.25 -77.00-180.00   52
 23  ω     44.00  75.00   0.50    0.21    --  113.25 -61.00-120.00   62
 24  ω     45.00  73.00   0.50    0.21    --  113.25 -61.00 -90.00   56
 25  ω     45.00  73.00   0.50    0.21    --  113.25 -61.00 -60.00   56
 26  ω     42.00  75.00   0.50    0.21    --  113.25 -61.00-150.00   66
 27  ω     46.00  71.00   0.50    0.21    --  113.25 -61.00 -30.00   50
 28  ω     43.00  69.00   0.50    0.21    --  113.25 -61.00  30.00   52
 29  ω     42.00  75.00   0.50    0.21    --  113.25 -61.00  60.00   66
 30  ω     48.00  75.00   0.50    0.21    --  113.25 -61.00  90.00   54
 31  ω    100.00 170.00   0.50    0.21    --  113.25  15.00  30.00  140
 32  ω    108.00 172.00   0.50    0.21    --  113.25  61.00  30.00  128
 33  ω    102.00 160.00   0.50    0.21    --  113.25  45.00 -60.00  116
 34  ω    103.00 171.00   0.50    0.21    --  113.25  15.00 -30.00  136
 35  ω    134.00 167.00   0.50    0.21    --  113.25  30.00 -90.00   66
 36  ω    111.00 168.00   0.50    0.21    --  113.25  77.00-150.00  114
 37  ω    103.00 175.00   0.50    0.21    --  113.25  30.00-180.00  144
 38  ω    -27.00  12.00   0.50    0.05    --   47.44 -19.00-120.00   78
 39  ω    -27.00  12.00   0.50    0.05    --   47.44 -19.00-180.00   78
 40  ω     94.00 178.00   0.50    0.21    --  113.25 127.00 -30.00  168
 41  ω     82.00 170.00   0.50    0.21    --  113.25 144.00 138.00  176
 42  ω    -12.00  28.00   0.50    0.05    --  -47.44  19.00 120.00   80
 43  ω    -12.00  28.00   0.50    0.05    --  -47.44  19.00 150.00   80
 44  ω    -12.00  28.00   0.50    0.05    --  -47.44  19.00  90.00   80
 45  ω    -12.00  28.00   0.50    0.05    --  -47.44  19.00-120.00   80
 46  ω    -12.00  28.00   0.50    0.05    --  -47.44  19.00-180.00   80
 47  ω    -49.00 -20.00   0.50    0.21    --  -91.75  45.00-150.00   58
 48  ω    -87.00 -14.00   0.50    0.05    --  -47.44 127.00 -30.00  146
 49  ω   -100.00 -23.00   0.50    0.21    --  -91.75 144.00 138.00  154
 50  ω   -100.00 -23.00   0.50    0.05    --  -47.44 144.00 138.00  154
 51  ω   -165.00 -79.00   0.50    0.21    --  -91.75 -37.00 117.82  172
 52  ω   -165.00 -79.00   0.50    0.21    --  -91.75 -37.00 117.82  172
 53  ω   -119.00 -35.00   0.50    0.05    --  -47.44 -45.00  13.83  168
 54  ω   -118.00 -72.00   0.50    0.05    --  -47.44-127.00-105.00   92
 55  ω   -162.00 -72.00   0.50    0.21    --  -91.75-127.00-105.00  180
 56  ω   -119.00 -60.00   0.50    0.05    --  -47.44-144.00  85.00  118
 57  ω   -153.00 -60.00   0.50    0.21    --  -91.75-144.00  85.00  186
;
_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      -0.0386506000
_diffrn_orient_matrix_UB_12      0.1247198000
_diffrn_orient_matrix_UB_13      0.0450892000
_diffrn_orient_matrix_UB_21      -0.0237317000
_diffrn_orient_matrix_UB_22      0.0242336000
_diffrn_orient_matrix_UB_23      -0.1120623000
_diffrn_orient_matrix_UB_31      -0.1576940000
_diffrn_orient_matrix_UB_32      -0.0737313000
_diffrn_orient_matrix_UB_33      -0.0076171000
_diffrn_oxdiff_ac3_digest_hkl    417ec24a48aca841a79c3e753d2c298852acd8
_diffrn_oxdiff_digest_hkl        
;
433fe9920c9ecd78de8e45aeeedc70f698e1ae
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5453
_reflns_number_total             5651
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.119
_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)+(0.0455P)²+1.6015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0878
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00Y(H00Z)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00D,H00E), C00Q(H00J,H00L)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00K(H00K), C00N(H00N), C00P(H00P), C00R(H00R), C00U(H00V),
 C00V(H00W), C00X(H00X)
2.d Idealised Me refined as rotating group:
 C00J(H00A,H00B,H00C), C00M(H00F,H00H,H00I), C00S(H00M,H00O,H00Q), C00T(H00S,
 H00T,H00U), C00Z(H00Y,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh01 Rh 0.96005(2) 0.58712(2) 0.54419(2) 0.01321(7) Uani 1 1 d . . . . .
Cl02 Cl 0.35356(7) 0.87465(7) 0.83932(6) 0.03204(16) Uani 1 1 d . . . . .
Cl03 Cl 0.18323(9) 0.98836(7) 0.71308(6) 0.03567(17) Uani 1 1 d . . . . .
Cl04 Cl 0.09297(8) 0.91974(9) 0.90815(6) 0.0430(2) Uani 1 1 d . . . . .
O005 O 1.04639(18) 0.56016(16) 0.68240(13) 0.0162(3) Uani 1 1 d . . . . .
O006 O 0.77506(18) 0.46111(16) 0.55646(14) 0.0168(3) Uani 1 1 d . . . . .
O007 O 1.12247(18) 0.39542(16) 0.59867(13) 0.0158(3) Uani 1 1 d . . . . .
O008 O 0.84684(18) 0.29509(16) 0.47072(14) 0.0168(3) Uani 1 1 d . . . . .
N009 N 0.8618(2) 0.8305(2) 0.57261(19) 0.0222(5) Uani 1 1 d . . . . .
N00A N 0.8697(2) 0.7479(2) 0.62739(18) 0.0196(4) Uani 1 1 d . . . . .
N00B N 0.8610(3) 0.8994(3) 0.5175(2) 0.0330(6) Uani 1 1 d . . . . .
C00C C 0.7574(3) 0.3438(2) 0.51868(19) 0.0164(4) Uani 1 1 d . . . . .
C00D C 1.1074(2) 0.4699(2) 0.68059(19) 0.0156(4) Uani 1 1 d . . . . .
C00E C 1.1683(3) 0.4508(2) 0.7862(2) 0.0184(5) Uani 1 1 d . . . . .
C00F C 0.7291(3) 0.1762(2) 0.6826(2) 0.0212(5) Uani 1 1 d . . . . .
C00G C 0.8775(3) 0.2136(2) 0.6899(2) 0.0195(5) Uani 1 1 d . . . . .
H00G H 0.922954 0.210358 0.627156 0.023 Uiso 1 1 calc R U . . .
C00H C 0.6148(3) 0.2543(2) 0.5313(2) 0.0200(5) Uani 1 1 d . . . . .
C00I C 0.9612(3) 0.2555(2) 0.7863(2) 0.0209(5) Uani 1 1 d . . . . .
C00J C 1.3316(3) 0.4914(3) 0.7891(2) 0.0246(5) Uani 1 1 d . . . . .
H00A H 1.361442 0.439482 0.729792 0.037 Uiso 1 1 calc R U . . .
H00B H 1.375009 0.478992 0.855126 0.037 Uiso 1 1 calc R U . . .
H00C H 1.362215 0.581533 0.784258 0.037 Uiso 1 1 calc R U . . .
C00K C 0.6640(3) 0.1765(3) 0.7755(2) 0.0264(6) Uani 1 1 d . . . . .
H00K H 0.563106 0.150997 0.772462 0.032 Uiso 1 1 calc R U . . .
C00L C 1.1206(3) 0.3071(2) 0.7912(2) 0.0199(5) Uani 1 1 d . . . . .
H00D H 1.155609 0.257747 0.732026 0.024 Uiso 1 1 calc R U . . .
H00E H 1.165547 0.294038 0.857248 0.024 Uiso 1 1 calc R U . . .
C00M C 0.5277(3) 0.3246(3) 0.6022(2) 0.0252(6) Uani 1 1 d . . . . .
H00F H 0.581982 0.360416 0.671334 0.038 Uiso 1 1 calc R U . . .
H00H H 0.438060 0.264823 0.610240 0.038 Uiso 1 1 calc R U . . .
H00I H 0.507084 0.393545 0.570678 0.038 Uiso 1 1 calc R U . . .
C00N C 0.7782(3) 0.6533(3) 0.7715(2) 0.0237(5) Uani 1 1 d . . . . .
H00N H 0.805502 0.578843 0.741520 0.028 Uiso 1 1 calc R U . . .
C00O C 0.8022(3) 0.7584(3) 0.7229(2) 0.0204(5) Uani 1 1 d . . . . .
C00P C 0.6998(3) 0.8706(3) 0.8599(2) 0.0245(5) Uani 1 1 d . . . . .
H00P H 0.673651 0.945507 0.890173 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.6426(3) 0.1398(2) 0.5766(2) 0.0200(5) Uani 1 1 d . . . . .
H00J H 0.549759 0.081174 0.582256 0.024 Uiso 1 1 calc R U . . .
H00L H 0.692814 0.092568 0.526279 0.024 Uiso 1 1 calc R U . . .
C00R C 0.7138(3) 0.6584(3) 0.8644(2) 0.0248(5) Uani 1 1 d . . . . .
H00R H 0.697811 0.586656 0.897627 0.030 Uiso 1 1 calc R U . . .
C00S C 1.1219(3) 0.5324(3) 0.8783(2) 0.0219(5) Uani 1 1 d . . . . .
H00M H 1.160029 0.622801 0.876666 0.033 Uiso 1 1 calc R U . . .
H00O H 1.158171 0.514564 0.944511 0.033 Uiso 1 1 calc R U . . .
H00Q H 1.017630 0.512070 0.872919 0.033 Uiso 1 1 calc R U . . .
C00T C 0.5337(3) 0.2041(3) 0.4213(2) 0.0264(6) Uani 1 1 d . . . . .
H00S H 0.523021 0.276143 0.389645 0.040 Uiso 1 1 calc R U . . .
H00T H 0.439388 0.149857 0.426673 0.040 Uiso 1 1 calc R U . . .
H00U H 0.586878 0.154293 0.377377 0.040 Uiso 1 1 calc R U . . .
C00U C 0.7643(3) 0.8680(3) 0.7672(2) 0.0218(5) Uani 1 1 d . . . . .
H00V H 0.782245 0.940231 0.734668 0.026 Uiso 1 1 calc R U . . .
C00V C 0.8937(3) 0.2537(3) 0.8780(2) 0.0270(6) Uani 1 1 d . . . . .
H00W H 0.948930 0.279754 0.944535 0.032 Uiso 1 1 calc R U . . .
C00W C 0.6723(3) 0.7658(3) 0.9098(2) 0.0235(5) Uani 1 1 d . . . . .
C00X C 0.7463(3) 0.2139(3) 0.8725(2) 0.0295(6) Uani 1 1 d . . . . .
H00X H 0.701221 0.212257 0.935293 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.1788(3) 0.8781(3) 0.7966(2) 0.0272(6) Uani 1 1 d . . . . .
H00Z H 0.125554 0.791279 0.757501 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.6001(3) 0.7702(3) 1.0091(2) 0.0331(7) Uani 1 1 d . . . . .
H00Y H 0.672129 0.803495 1.069975 0.050 Uiso 1 1 calc R U . . .
H H 0.545660 0.684024 1.012956 0.050 Uiso 1 1 calc R U . . .
HA H 0.535560 0.825876 1.008972 0.050 Uiso 1 1 calc R U . . .


_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
Rh01 Rh01 2.3834(3) 2_766 ?
Rh01 O005 2.0379(17) . ?
Rh01 O006 2.0227(17) . ?
Rh01 O007 2.0383(17) 2_766 ?
Rh01 O008 2.0492(17) 2_766 ?
Rh01 N00A 2.300(2) . ?
Cl02 C00Y 1.769(3) . ?
Cl03 C00Y 1.761(3) . ?
Cl04 C00Y 1.764(3) . ?
O005 C00D 1.275(3) . ?
O006 C00C 1.267(3) . ?
O007 C00D 1.266(3) . ?
O008 C00C 1.269(3) . ?
N009 N00A 1.263(3) . ?
N009 N00B 1.133(3) . ?
N00A C00O 1.440(3) . ?
C00C C00H 1.531(3) . ?
C00D C00E 1.531(3) . ?
C00E C00J 1.539(4) . ?
C00E C00L 1.552(3) . ?
C00E C00S 1.529(3) . ?
C00F C00G 1.396(4) . ?
C00F C00K 1.396(4) . ?
C00F C00Q 1.508(4) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.393(4) . ?
C00H C00M 1.528(4) . ?
C00H C00Q 1.556(4) . ?
C00H C00T 1.533(4) . ?
C00I C00L 1.510(4) . ?
C00I C00V 1.396(4) . ?
C00J H00A 0.9800 . ?
C00J H00B 0.9800 . ?
C00J H00C 0.9800 . ?
C00K H00K 0.9500 . ?
C00K C00X 1.393(4) . ?
C00L H00D 0.9900 . ?
C00L H00E 0.9900 . ?
C00M H00F 0.9800 . ?
C00M H00H 0.9800 . ?
C00M H00I 0.9800 . ?
C00N H00N 0.9500 . ?
C00N C00O 1.391(4) . ?
C00N C00R 1.393(4) . ?
C00O C00U 1.389(4) . ?
C00P H00P 0.9500 . ?
C00P C00U 1.391(4) . ?
C00P C00W 1.399(4) . ?
C00Q H00J 0.9900 . ?
C00Q H00L 0.9900 . ?
C00R H00R 0.9500 . ?
C00R C00W 1.390(4) . ?
C00S H00M 0.9800 . ?
C00S H00O 0.9800 . ?
C00S H00Q 0.9800 . ?
C00T H00S 0.9800 . ?
C00T H00T 0.9800 . ?
C00T H00U 0.9800 . ?
C00U H00V 0.9500 . ?
C00V H00W 0.9500 . ?
C00V C00X 1.389(4) . ?
C00W C00Z 1.505(4) . ?
C00X H00X 0.9500 . ?
C00Y H00Z 1.0000 . ?
C00Z H00Y 0.9800 . ?
C00Z H 0.9800 . ?
C00Z HA 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
O005 Rh01 Rh01 88.49(5) . 2_766 ?
O005 Rh01 O007 176.45(6) . 2_766 ?
O005 Rh01 O008 88.51(7) . 2_766 ?
O005 Rh01 N00A 92.56(7) . . ?
O006 Rh01 Rh01 88.22(5) . 2_766 ?
O006 Rh01 O005 90.45(7) . . ?
O006 Rh01 O007 89.31(7) . 2_766 ?
O006 Rh01 O008 176.25(6) . 2_766 ?
O006 Rh01 N00A 88.64(7) . . ?
O007 Rh01 Rh01 87.95(5) 2_766 2_766 ?
O007 Rh01 O008 91.50(7) 2_766 2_766 ?
O007 Rh01 N00A 90.98(7) 2_766 . ?
O008 Rh01 Rh01 88.16(5) 2_766 2_766 ?
O008 Rh01 N00A 95.00(7) 2_766 . ?
N00A Rh01 Rh01 176.70(6) . 2_766 ?
C00D O005 Rh01 118.72(15) . . ?
C00C O006 Rh01 119.68(16) . . ?
C00D O007 Rh01 119.48(15) . 2_766 ?
C00C O008 Rh01 118.33(15) . 2_766 ?
N00B N009 N00A 174.1(3) . . ?
N009 N00A Rh01 113.45(17) . . ?
N009 N00A C00O 115.6(2) . . ?
C00O N00A Rh01 130.16(17) . . ?
O006 C00C O008 125.6(2) . . ?
O006 C00C C00H 116.6(2) . . ?
O008 C00C C00H 117.8(2) . . ?
O005 C00D C00E 117.2(2) . . ?
O007 C00D O005 125.3(2) . . ?
O007 C00D C00E 117.4(2) . . ?
C00D C00E C00J 106.8(2) . . ?
C00D C00E C00L 108.9(2) . . ?
C00J C00E C00L 109.1(2) . . ?
C00S C00E C00D 111.5(2) . . ?
C00S C00E C00J 109.4(2) . . ?
C00S C00E C00L 111.1(2) . . ?
C00G C00F C00Q 120.1(2) . . ?
C00K C00F C00G 118.3(2) . . ?
C00K C00F C00Q 121.5(2) . . ?
C00F C00G H00G 119.0 . . ?
C00I C00G C00F 122.0(2) . . ?
C00I C00G H00G 119.0 . . ?
C00C C00H C00Q 109.3(2) . . ?
C00C C00H C00T 107.1(2) . . ?
C00M C00H C00C 111.1(2) . . ?
C00M C00H C00Q 110.7(2) . . ?
C00M C00H C00T 109.7(2) . . ?
C00T C00H C00Q 108.9(2) . . ?
C00G C00I C00L 120.6(2) . . ?
C00G C00I C00V 118.5(3) . . ?
C00V C00I C00L 120.9(2) . . ?
C00E C00J H00A 109.5 . . ?
C00E C00J H00B 109.5 . . ?
C00E C00J H00C 109.5 . . ?
H00A C00J H00B 109.5 . . ?
H00A C00J H00C 109.5 . . ?
H00B C00J H00C 109.5 . . ?
C00F C00K H00K 119.8 . . ?
C00X C00K C00F 120.3(3) . . ?
C00X C00K H00K 119.8 . . ?
C00E C00L H00D 108.8 . . ?
C00E C00L H00E 108.8 . . ?
C00I C00L C00E 113.9(2) . . ?
C00I C00L H00D 108.8 . . ?
C00I C00L H00E 108.8 . . ?
H00D C00L H00E 107.7 . . ?
C00H C00M H00F 109.5 . . ?
C00H C00M H00H 109.5 . . ?
C00H C00M H00I 109.5 . . ?
H00F C00M H00H 109.5 . . ?
H00F C00M H00I 109.5 . . ?
H00H C00M H00I 109.5 . . ?
C00O C00N H00N 120.4 . . ?
C00O C00N C00R 119.3(3) . . ?
C00R C00N H00N 120.4 . . ?
C00N C00O N00A 116.9(2) . . ?
C00U C00O N00A 122.6(2) . . ?
C00U C00O C00N 120.5(2) . . ?
C00U C00P H00P 119.1 . . ?
C00U C00P C00W 121.7(3) . . ?
C00W C00P H00P 119.1 . . ?
C00F C00Q C00H 114.6(2) . . ?
C00F C00Q H00J 108.6 . . ?
C00F C00Q H00L 108.6 . . ?
C00H C00Q H00J 108.6 . . ?
C00H C00Q H00L 108.6 . . ?
H00J C00Q H00L 107.6 . . ?
C00N C00R H00R 119.2 . . ?
C00W C00R C00N 121.6(3) . . ?
C00W C00R H00R 119.2 . . ?
C00E C00S H00M 109.5 . . ?
C00E C00S H00O 109.5 . . ?
C00E C00S H00Q 109.5 . . ?
H00M C00S H00O 109.5 . . ?
H00M C00S H00Q 109.5 . . ?
H00O C00S H00Q 109.5 . . ?
C00H C00T H00S 109.5 . . ?
C00H C00T H00T 109.5 . . ?
C00H C00T H00U 109.5 . . ?
H00S C00T H00T 109.5 . . ?
H00S C00T H00U 109.5 . . ?
H00T C00T H00U 109.5 . . ?
C00O C00U C00P 119.1(3) . . ?
C00O C00U H00V 120.5 . . ?
C00P C00U H00V 120.5 . . ?
C00I C00V H00W 119.8 . . ?
C00X C00V C00I 120.4(3) . . ?
C00X C00V H00W 119.8 . . ?
C00P C00W C00Z 120.7(3) . . ?
C00R C00W C00P 117.8(3) . . ?
C00R C00W C00Z 121.5(3) . . ?
C00K C00X H00X 119.8 . . ?
C00V C00X C00K 120.4(3) . . ?
C00V C00X H00X 119.8 . . ?
Cl02 C00Y H00Z 109.1 . . ?
Cl03 C00Y Cl02 110.63(16) . . ?
Cl03 C00Y Cl04 110.48(16) . . ?
Cl03 C00Y H00Z 109.1 . . ?
Cl04 C00Y Cl02 108.40(16) . . ?
Cl04 C00Y H00Z 109.1 . . ?
C00W C00Z H00Y 109.5 . . ?
C00W C00Z H 109.5 . . ?
C00W C00Z HA 109.5 . . ?
H00Y C00Z H 109.5 . . ?
H00Y C00Z HA 109.5 . . ?
H C00Z HA 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
Rh01 O005 C00D O007 1.7(3) . . . . ?
Rh01 O005 C00D C00E -178.79(15) . . . . ?
Rh01 O006 C00C O008 -1.0(3) . . . . ?
Rh01 O006 C00C C00H 179.84(16) . . . . ?
Rh01 O007 C00D O005 -1.9(3) 2_766 . . . ?
Rh01 O007 C00D C00E 178.62(15) 2_766 . . . ?
Rh01 O008 C00C O006 2.1(3) 2_766 . . . ?
Rh01 O008 C00C C00H -178.73(16) 2_766 . . . ?
Rh01 N00A C00O C00N -4.4(3) . . . . ?
Rh01 N00A C00O C00U 174.35(18) . . . . ?
O005 C00D C00E C00J -109.9(2) . . . . ?
O005 C00D C00E C00L 132.5(2) . . . . ?
O005 C00D C00E C00S 9.6(3) . . . . ?
O006 C00C C00H C00M -7.9(3) . . . . ?
O006 C00C C00H C00Q -130.4(2) . . . . ?
O006 C00C C00H C00T 111.9(3) . . . . ?
O007 C00D C00E C00J 69.6(3) . . . . ?
O007 C00D C00E C00L -48.0(3) . . . . ?
O007 C00D C00E C00S -170.9(2) . . . . ?
O008 C00C C00H C00M 172.8(2) . . . . ?
O008 C00C C00H C00Q 50.4(3) . . . . ?
O008 C00C C00H C00T -67.4(3) . . . . ?
N009 N00A C00O C00N 164.7(2) . . . . ?
N009 N00A C00O C00U -16.5(4) . . . . ?
N00A C00O C00U C00P -179.8(2) . . . . ?
C00C C00H C00Q C00F 60.1(3) . . . . ?
C00D C00E C00L C00I -62.4(3) . . . . ?
C00F C00G C00I C00L -174.1(2) . . . . ?
C00F C00G C00I C00V 3.2(4) . . . . ?
C00F C00K C00X C00V 1.2(5) . . . . ?
C00G C00F C00K C00X 0.3(4) . . . . ?
C00G C00F C00Q C00H -83.8(3) . . . . ?
C00G C00I C00L C00E 84.8(3) . . . . ?
C00G C00I C00V C00X -1.6(4) . . . . ?
C00I C00V C00X C00K -0.5(5) . . . . ?
C00J C00E C00L C00I -178.7(2) . . . . ?
C00K C00F C00G C00I -2.6(4) . . . . ?
C00K C00F C00Q C00H 94.7(3) . . . . ?
C00L C00I C00V C00X 175.7(3) . . . . ?
C00M C00H C00Q C00F -62.6(3) . . . . ?
C00N C00O C00U C00P -1.1(4) . . . . ?
C00N C00R C00W C00P -1.2(4) . . . . ?
C00N C00R C00W C00Z 178.8(3) . . . . ?
C00O C00N C00R C00W 0.2(4) . . . . ?
C00Q C00F C00G C00I 176.0(2) . . . . ?
C00Q C00F C00K C00X -178.2(3) . . . . ?
C00R C00N C00O N00A 179.7(2) . . . . ?
C00R C00N C00O C00U 0.9(4) . . . . ?
C00S C00E C00L C00I 60.7(3) . . . . ?
C00T C00H C00Q C00F 176.8(2) . . . . ?
C00U C00P C00W C00R 1.0(4) . . . . ?
C00U C00P C00W C00Z -179.0(3) . . . . ?
C00V C00I C00L C00E -92.5(3) . . . . ?
C00W C00P C00U C00O 0.1(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 1.369
_oxdiff_exptl_absorpt_empirical_full_min 0.824
####################################################################### 
# 
# 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_cryst_8a
_database_code_depnum_ccdc_archive 'CCDC 2523419'
loop_
_audit_author_name
_audit_author_address
'Arpan Paikar'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2026-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H50 N4.563 O8 Rh2, 0.215(N2)'
_chemical_formula_sum            'C44 H50 N4.98 O8 Rh2'
_chemical_formula_weight         982.39
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   19.8111(4)
_cell_length_b                   19.8111(4)
_cell_length_c                   11.0700(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4344.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8181
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      79.8530
_cell_measurement_theta_min      3.1430
_cell_oxdiff_angle_alpha         89.823(3)
_cell_oxdiff_angle_beta          89.999(4)
_cell_oxdiff_angle_gamma         89.935(4)
_cell_oxdiff_length_a            19.7931(9)
_cell_oxdiff_length_b            19.8113(9)
_cell_oxdiff_length_c            11.0800(5)
_cell_oxdiff_measurement_reflns_used 8173
_cell_oxdiff_volume              4344.7(3)
_shelx_estimated_absorpt_T_max   0.437
_shelx_estimated_absorpt_T_min   0.351
_exptl_absorpt_coefficient_mu    6.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2011
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22190
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.413
_diffrn_reflns_theta_min         3.155
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -163.00 -77.00   0.50    5.60    --  -91.75 -57.00-155.00  172
  2  ω   -163.00 -79.00   0.50    5.60    --  -91.75 -80.00  84.00  168
  3  ω    101.00 153.00   0.50    5.60    --  113.25  86.00  96.00  104
  4  ω    101.00 153.00   0.50    5.60    --  113.25  86.00  96.00  104
  5  ω    -69.00  23.00   0.50    1.40    --  -47.48  80.00-153.00  184
  6  ω    -26.00   9.00   0.50    1.40    --   47.48 -19.00  90.00   70
  7  ω     42.00  70.00   0.50    5.60    --  113.25 -61.00   0.00   56
  8  ω     43.00  69.00   0.50    5.60    --  113.25 -61.00 150.00   52
  9  ω    123.00 176.00   0.50    5.60    --  113.25  30.00 120.00  106
 10  ω    115.00 175.00   0.50    5.60    --  113.25  45.00-150.00  120
 11  ω     48.00  93.00   0.50    5.60    --  113.25 -95.00  90.00   90
 12  ω     44.00 102.00   0.50    5.60    --  113.25 -95.00-150.00  116
 13  ω     48.00  93.00   0.50    5.60    --  113.25 -95.00 -60.00   90
 14  ω     42.00  75.00   0.50    5.60    --  113.25 -61.00 120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0046685000
_diffrn_orient_matrix_UB_12      0.0549599000
_diffrn_orient_matrix_UB_13      0.0977111000
_diffrn_orient_matrix_UB_21      -0.0530394000
_diffrn_orient_matrix_UB_22      0.0424366000
_diffrn_orient_matrix_UB_23      -0.0681342000
_diffrn_orient_matrix_UB_31      -0.0567702000
_diffrn_orient_matrix_UB_32      -0.0350129000
_diffrn_orient_matrix_UB_33      0.0717012000
_diffrn_oxdiff_digest_hkl        
;
43b45f0eecd34d8c559198b7542838d086d889
;
_diffrn_radiation_collimation    0.12
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3607
_reflns_number_total             4640
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.357
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4640
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1296P)²+5.8713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2104
_refine_special_details          
;
AZIDE RESTRANTS          
DFIX 2.261 Rh1 N29
DFIX 1.249 N30 N29
DFIX 1.126 N31 N30
DFIX 1.437 N29 C22
DINITROGEN RESTRAINTS
DFIX 1.19 N2N N1N
DISPLACEMENT PARAMETERS WERE CONSTRAINED TO 0.1 FOR AZINE AND DINITROGEN ATOMS
;
_olex2_refinement_description    
;
1. Restrained distances
 Rh1-N29
 2.261 with sigma of 0.02
 N30-N29
 1.249 with sigma of 0.02
 N31-N30
 1.126 with sigma of 0.02
 N29-C22
 1.437 with sigma of 0.02
 N2N-N1N
 1.19 with sigma of 0.02
2. Others
 Sof(N28)=1-FVAR(1)
 Sof(N29)=Sof(N30)=Sof(N31)=FVAR(1)
 Sof(N1N)=Sof(N2N)=FVAR(2)
 Fixed Uiso: N28(0.1) N1N(0.1) N2N(0.1)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C16(H16), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.50840(2) 0.48384(2) 0.39757(3) 0.0502(2) Uani 1 1 d D . . . .
O2 O 0.5872(2) 0.5512(2) 0.3895(3) 0.0549(9) Uani 1 1 d . . . . .
O3 O 0.5704(2) 0.4085(2) 0.4553(4) 0.0578(9) Uani 1 1 d . . . . .
O4 O 0.5699(2) 0.5809(2) 0.5835(3) 0.0520(9) Uani 1 1 d . . . . .
O5 O 0.5542(2) 0.4384(2) 0.6492(3) 0.0552(9) Uani 1 1 d . . . . .
N28 N 0.518(2) 0.455(2) 0.222(4) 0.100 Uiso 0.359(18) 1 d . U P A 1
N29 N 0.5205(5) 0.4455(6) 0.2066(7) 0.0427(18) Uani 0.641(18) 1 d D . P A 2
N30 N 0.5800(3) 0.4279(4) 0.1882(6) 0.053(3) Uani 0.641(18) 1 d D . P A 2
N31 N 0.6347(6) 0.4134(9) 0.1879(9) 0.077(4) Uani 0.641(18) 1 d D . P A 2
N1N N 0.632(7) 0.424(8) 0.158(10) 0.100 Uiso 0.107(16) 1 d D U P B 1
N2N N 0.666(5) 0.402(4) 0.237(7) 0.100 Uiso 0.107(16) 1 d D U P B 1
C6 C 0.6003(3) 0.5861(3) 0.4826(5) 0.0554(12) Uani 1 1 d . . . . .
C7 C 0.6577(3) 0.6382(4) 0.4736(6) 0.0660(16) Uani 1 1 d . . . . .
C8 C 0.6429(4) 0.6865(4) 0.3691(6) 0.0758(19) Uani 1 1 d . . . . .
H8A H 0.637932 0.660651 0.294093 0.114 Uiso 1 1 calc R U . . .
H8B H 0.680187 0.718599 0.360621 0.114 Uiso 1 1 calc R U . . .
H8C H 0.600970 0.711123 0.385552 0.114 Uiso 1 1 calc R U . . .
C9 C 0.6642(4) 0.6780(4) 0.5920(6) 0.076(2) Uani 1 1 d . . . . .
H9A H 0.621943 0.702206 0.607963 0.115 Uiso 1 1 calc R U . . .
H9B H 0.701267 0.710539 0.585070 0.115 Uiso 1 1 calc R U . . .
H9C H 0.673460 0.646800 0.658628 0.115 Uiso 1 1 calc R U . . .
C10 C 0.7244(4) 0.5992(4) 0.4466(6) 0.0759(19) Uani 1 1 d . . . . .
H10A H 0.722313 0.581215 0.363268 0.091 Uiso 1 1 calc R U . . .
H10B H 0.762612 0.631422 0.450264 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7383(3) 0.5420(4) 0.5319(6) 0.0745(18) Uani 1 1 d . . . . .
C12 C 0.7722(4) 0.5533(5) 0.6414(7) 0.083(2) Uani 1 1 d . . . . .
H12 H 0.787334 0.597387 0.661328 0.099 Uiso 1 1 calc R U . . .
C13 C 0.7837(4) 0.5003(5) 0.7205(7) 0.090(2) Uani 1 1 d . . . . .
H13 H 0.807503 0.508092 0.793695 0.108 Uiso 1 1 calc R U . . .
C14 C 0.7603(4) 0.4354(5) 0.6930(7) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.768233 0.399189 0.747409 0.105 Uiso 1 1 calc R U . . .
C15 C 0.7251(4) 0.4239(5) 0.5849(7) 0.081(2) Uani 1 1 d . . . . .
C16 C 0.7160(3) 0.4773(4) 0.5074(6) 0.0706(17) Uani 1 1 d . . . . .
H16 H 0.693313 0.469326 0.433213 0.085 Uiso 1 1 calc R U . . .
C17 C 0.6965(4) 0.3556(4) 0.5552(8) 0.084(2) Uani 1 1 d . . . . .
H17A H 0.727261 0.320470 0.586953 0.101 Uiso 1 1 calc R U . . .
H17B H 0.694670 0.350539 0.466303 0.101 Uiso 1 1 calc R U . . .
C18 C 0.5793(3) 0.4020(3) 0.5687(5) 0.0571(13) Uani 1 1 d . . . . .
C19 C 0.6249(4) 0.3435(4) 0.6075(6) 0.0737(19) Uani 1 1 d . . . . .
C20 C 0.6258(5) 0.3377(4) 0.7461(7) 0.086(2) Uani 1 1 d . . . . .
H20A H 0.655491 0.300416 0.770021 0.129 Uiso 1 1 calc R U . . .
H20B H 0.579986 0.328961 0.775559 0.129 Uiso 1 1 calc R U . . .
H20C H 0.642589 0.379919 0.781089 0.129 Uiso 1 1 calc R U . . .
C21 C 0.5950(5) 0.2774(4) 0.5511(10) 0.104(3) Uani 1 1 d . . . . .
H21A H 0.581527 0.286049 0.467294 0.156 Uiso 1 1 calc R U . . .
H21B H 0.555483 0.263038 0.597795 0.156 Uiso 1 1 calc R U . . .
H21C H 0.629230 0.241708 0.552816 0.156 Uiso 1 1 calc R U . . .
C22 C 0.4720(3) 0.4400(3) 0.1130(5) 0.0617(15) Uani 1 1 d D . . . .
C23 C 0.4922(4) 0.4152(3) 0.0013(5) 0.0670(15) Uani 1 1 d . . . . .
H23 H 0.537714 0.402349 -0.012398 0.080 Uiso 1 1 calc R U . . .
C24 C 0.4448(4) 0.4096(4) -0.0890(6) 0.077(2) Uani 1 1 d . . . . .
H24 H 0.458366 0.394392 -0.166724 0.092 Uiso 1 1 calc R U . . .
C25 C 0.3768(4) 0.4259(4) -0.0685(6) 0.0769(19) Uani 1 1 d . . . . .
H25 H 0.344278 0.421678 -0.131072 0.092 Uiso 1 1 calc R U . . .
C26 C 0.3584(4) 0.4481(4) 0.0447(6) 0.0717(17) Uani 1 1 d . . . . .
H26 H 0.312390 0.458295 0.060251 0.086 Uiso 1 1 calc R U . . .
C27 C 0.4053(4) 0.4560(3) 0.1364(6) 0.0668(16) Uani 1 1 d . . . . .
H27 H 0.391936 0.472151 0.213651 0.080 Uiso 1 1 calc R U . . .


_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 Rh1 2.3797(8) 5_666 ?
Rh1 O2 2.057(4) . ?
Rh1 O3 2.037(4) . ?
Rh1 O4 2.024(4) 5_666 ?
Rh1 O5 2.045(4) 5_666 ?
Rh1 N28 2.04(4) . ?
Rh1 N29 2.259(7) . ?
O2 C6 1.268(6) . ?
O3 C18 1.274(7) . ?
O4 C6 1.273(6) . ?
O5 C18 1.250(7) . ?
N28 C22 1.54(4) . ?
N29 N30 1.246(11) . ?
N29 C22 1.417(9) . ?
N30 N31 1.121(13) . ?
N1N N2N 1.19(2) . ?
C6 C7 1.539(8) . ?
C7 C8 1.530(10) . ?
C7 C9 1.536(9) . ?
C7 C10 1.560(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.501(11) . ?
C11 C12 1.404(10) . ?
C11 C16 1.382(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.403(10) . ?
C15 C16 1.374(11) . ?
C15 C17 1.503(12) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C19 1.551(12) . ?
C18 C19 1.529(10) . ?
C19 C20 1.539(10) . ?
C19 C21 1.568(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.389(9) . ?
C22 C27 1.385(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(9) . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Rh1 Rh1 88.45(10) . 5_666 ?
O2 Rh1 N29 95.6(3) . . ?
O3 Rh1 Rh1 88.99(11) . 5_666 ?
O3 Rh1 O2 91.80(17) . . ?
O3 Rh1 O5 176.31(15) . 5_666 ?
O3 Rh1 N28 92.1(13) . . ?
O3 Rh1 N29 89.0(3) . . ?
O4 Rh1 Rh1 88.00(10) 5_666 5_666 ?
O4 Rh1 O2 176.45(13) 5_666 . ?
O4 Rh1 O3 88.00(16) 5_666 . ?
O4 Rh1 O5 92.26(16) 5_666 5_666 ?
O4 Rh1 N28 89.8(12) 5_666 . ?
O4 Rh1 N29 88.0(3) 5_666 . ?
O5 Rh1 Rh1 87.34(11) 5_666 5_666 ?
O5 Rh1 O2 87.72(16) 5_666 . ?
O5 Rh1 N29 94.7(3) 5_666 . ?
N28 Rh1 Rh1 177.5(11) . 5_666 ?
N28 Rh1 O2 93.7(12) . . ?
N28 Rh1 O5 91.6(13) . 5_666 ?
C6 O2 Rh1 118.2(4) . . ?
C18 O3 Rh1 117.9(4) . . ?
C6 O4 Rh1 120.3(3) . 5_666 ?
C18 O5 Rh1 119.8(4) . 5_666 ?
C22 N28 Rh1 138(3) . . ?
N30 N29 Rh1 110.3(5) . . ?
N30 N29 C22 120.0(7) . . ?
C22 N29 Rh1 129.7(6) . . ?
N31 N30 N29 170.7(10) . . ?
O2 C6 O4 125.0(5) . . ?
O2 C6 C7 117.6(5) . . ?
O4 C6 C7 117.4(5) . . ?
C6 C7 C10 107.9(6) . . ?
C8 C7 C6 109.0(5) . . ?
C8 C7 C9 109.9(6) . . ?
C8 C7 C10 109.1(6) . . ?
C9 C7 C6 110.6(5) . . ?
C9 C7 C10 110.3(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 108.7 . . ?
C7 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 C7 114.1(6) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C12 C11 C10 120.7(7) . . ?
C16 C11 C10 121.3(6) . . ?
C16 C11 C12 118.0(8) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(8) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(8) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C17 121.4(8) . . ?
C16 C15 C14 118.1(8) . . ?
C16 C15 C17 120.5(7) . . ?
C11 C16 H16 118.3 . . ?
C15 C16 C11 123.4(7) . . ?
C15 C16 H16 118.3 . . ?
C15 C17 H17A 108.8 . . ?
C15 C17 H17B 108.8 . . ?
C15 C17 C19 113.7(6) . . ?
H17A C17 H17B 107.7 . . ?
C19 C17 H17A 108.8 . . ?
C19 C17 H17B 108.8 . . ?
O3 C18 C19 115.8(6) . . ?
O5 C18 O3 126.0(6) . . ?
O5 C18 C19 118.1(5) . . ?
C17 C19 C21 109.0(7) . . ?
C18 C19 C17 108.5(6) . . ?
C18 C19 C20 110.2(6) . . ?
C18 C19 C21 107.3(6) . . ?
C20 C19 C17 111.9(7) . . ?
C20 C19 C21 109.8(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N28 126.3(17) . . ?
C23 C22 N29 118.9(7) . . ?
C27 C22 N28 112.2(17) . . ?
C27 C22 N29 119.5(6) . . ?
C27 C22 C23 121.5(6) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.7(7) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(7) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.3(7) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(7) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 H27 120.8 . . ?
C26 C27 C22 118.5(6) . . ?
C26 C27 H27 120.8 . . ?

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 O2 C6 O4 3.0(8) . . . . ?
Rh1 O2 C6 C7 -177.8(4) . . . . ?
Rh1 O3 C18 O5 -1.2(8) . . . . ?
Rh1 O3 C18 C19 178.5(4) . . . . ?
Rh1 O4 C6 O2 -2.9(8) 5_666 . . . ?
Rh1 O4 C6 C7 177.9(4) 5_666 . . . ?
Rh1 O5 C18 O3 0.7(8) 5_666 . . . ?
Rh1 O5 C18 C19 -178.9(5) 5_666 . . . ?
Rh1 N28 C22 C23 -174(3) . . . . ?
Rh1 N28 C22 C27 8(5) . . . . ?
Rh1 N29 C22 C23 179.3(7) . . . . ?
Rh1 N29 C22 C27 -4.0(13) . . . . ?
O2 C6 C7 C8 56.4(8) . . . . ?
O2 C6 C7 C9 177.3(6) . . . . ?
O2 C6 C7 C10 -62.0(7) . . . . ?
O3 C18 C19 C17 62.4(8) . . . . ?
O3 C18 C19 C20 -174.8(6) . . . . ?
O3 C18 C19 C21 -55.3(9) . . . . ?
O4 C6 C7 C8 -124.4(6) . . . . ?
O4 C6 C7 C9 -3.4(9) . . . . ?
O4 C6 C7 C10 117.3(6) . . . . ?
O5 C18 C19 C17 -117.9(7) . . . . ?
O5 C18 C19 C20 4.9(9) . . . . ?
O5 C18 C19 C21 124.4(7) . . . . ?
N28 C22 C23 C24 -175(2) . . . . ?
N28 C22 C27 C26 177(2) . . . . ?
N29 C22 C23 C24 179.6(8) . . . . ?
N29 C22 C27 C26 -177.9(8) . . . . ?
N30 N29 C22 C23 -0.3(14) . . . . ?
N30 N29 C22 C27 176.4(9) . . . . ?
C6 C7 C10 C11 -51.8(7) . . . . ?
C7 C10 C11 C12 -86.6(8) . . . . ?
C7 C10 C11 C16 91.1(8) . . . . ?
C8 C7 C10 C11 -170.1(6) . . . . ?
C9 C7 C10 C11 69.1(8) . . . . ?
C10 C11 C12 C13 178.9(7) . . . . ?
C10 C11 C16 C15 -177.3(6) . . . . ?
C11 C12 C13 C14 -1.3(12) . . . . ?
C12 C11 C16 C15 0.4(10) . . . . ?
C12 C13 C14 C15 0.0(13) . . . . ?
C13 C14 C15 C16 1.4(12) . . . . ?
C13 C14 C15 C17 -177.0(8) . . . . ?
C14 C15 C16 C11 -1.7(11) . . . . ?
C14 C15 C17 C19 86.4(9) . . . . ?
C15 C17 C19 C18 52.8(8) . . . . ?
C15 C17 C19 C20 -69.0(9) . . . . ?
C15 C17 C19 C21 169.4(7) . . . . ?
C16 C11 C12 C13 1.1(11) . . . . ?
C16 C15 C17 C19 -92.0(9) . . . . ?
C17 C15 C16 C11 176.8(7) . . . . ?
C22 C23 C24 C25 -2.5(11) . . . . ?
C23 C22 C27 C26 -1.2(10) . . . . ?
C23 C24 C25 C26 0.3(12) . . . . ?
C24 C25 C26 C27 1.5(12) . . . . ?
C25 C26 C27 C22 -1.0(11) . . . . ?
C27 C22 C23 C24 3.0(10) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 2.326
_oxdiff_exptl_absorpt_empirical_full_min 0.420
_vrf_PLAT973_cryst_8a            
;
PROBLEM: Check Calcd Positive Resid. Density on       Rh1       1.57 eA-3  
RESPONSE:  Data collected on xtals that have been illumitated with hv.  The
data set was compromised by a damaged sample.
;
####################################################################### 
# 
# 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_cryst_3a
_database_code_depnum_ccdc_archive 'CCDC 2514304'
loop_
_audit_author_name
_audit_author_address
'Arpan Paikar'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2026-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H50 N6 O8 Rh2'
_chemical_formula_sum            'C44 H50 N6 O8 Rh2'
_chemical_formula_weight         996.72
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   19.63560(10)
_cell_length_b                   19.63560(10)
_cell_length_c                   11.13110(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4291.67(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15841
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.0130
_cell_measurement_theta_min      3.1640
_shelx_estimated_absorpt_T_max   0.296
_shelx_estimated_absorpt_T_min   0.190
_exptl_absorpt_coefficient_mu    6.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23444
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.078
_diffrn_reflns_theta_min         3.183
_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 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 111.00   0.50    0.70    --  113.25-125.00   0.00  134
  2  ω     42.00 106.00   0.50    0.70    --  113.25 -95.00-120.00  128
  3  ω    -71.00  25.00   0.50    0.17    --  -47.48  80.00-153.00  192
  4  ω   -120.00 -95.00   0.50    0.17    --  -47.48 -57.00-156.00   50
  5  ω    -67.00 -19.00   0.50    0.70    --  -91.75  57.00 -15.00   96
  6  ω    -12.00  28.00   0.50    0.17    --  -47.48  19.00   0.00   80
  7  ω    -27.00  12.00   0.50    0.17    --   47.48 -19.00  90.00   78
  8  ω     42.00  75.00   0.50    0.70    --  113.25 -61.00 120.00   66
  9  ω     42.00  75.00   0.50    0.70    --  113.25 -61.00  30.00   66
 10  ω     42.00  75.00   0.50    0.70    --  113.25 -61.00   0.00   66
 11  ω     42.00  75.00   0.50    0.70    --  113.25 -61.00 -30.00   66
 12  ω     42.00  75.00   0.50    0.70    --  113.25 -61.00-180.00   66
 13  ω     98.00 178.00   0.50    0.70    --  113.25  57.00 -15.00  160
 14  ω    101.00 178.00   0.50    0.70    --  113.25  80.00-153.00  154
 15  ω     95.00 178.00   0.50    0.70    --  113.25 125.00  30.00  166
;
_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      -0.0558462000
_diffrn_orient_matrix_UB_12      0.0042582000
_diffrn_orient_matrix_UB_13      0.0968955000
_diffrn_orient_matrix_UB_21      -0.0423300000
_diffrn_orient_matrix_UB_22      -0.0533639000
_diffrn_orient_matrix_UB_23      -0.0685605000
_diffrn_orient_matrix_UB_31      0.0354151000
_diffrn_orient_matrix_UB_32      -0.0573426000
_diffrn_orient_matrix_UB_33      0.0710079000
_diffrn_oxdiff_digest_hkl        
;
43b6f1cd119452b9dd8f022cf58c3baa1ea9db
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4188
_reflns_number_total             4615
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.100
_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)+(0.0567P)²+3.8904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00K(H00H,H00K)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J), C00Q(H00U), C00R(H00V),
 C00S(H00W), C00T(H00X), C00U(H00Y)
2.c Idealised Me refined as rotating group:
 C00H(H00C,H00D,H00F), C00L(H00L,H00M,H00N), C00M(H00O,H00P,H00Q), C00O(H00R,
 H00S,H00T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh01 Rh 0.51532(2) 0.00763(2) 0.39759(2) 0.01864(10) Uani 1 1 d . . . . .
O002 O 0.41754(9) 0.07026(9) 0.58247(16) 0.0224(4) Uani 1 1 d . . . . .
O003 O 0.59055(9) 0.07178(9) 0.45166(16) 0.0230(4) Uani 1 1 d . . . . .
O004 O 0.44630(10) 0.08599(10) 0.38852(15) 0.0228(4) Uani 1 1 d . . . . .
O005 O 0.56221(9) 0.05704(9) 0.64612(16) 0.0229(4) Uani 1 1 d . . . . .
N006 N 0.55231(12) 0.02182(11) 0.20689(19) 0.0256(5) Uani 1 1 d . . . . .
N007 N 0.57012(13) 0.08205(12) 0.1893(2) 0.0302(5) Uani 1 1 d . . . . .
C008 C 0.41150(12) 0.09964(12) 0.4823(2) 0.0214(5) Uani 1 1 d . . . . .
C009 C 0.35869(14) 0.15662(13) 0.4725(2) 0.0265(5) Uani 1 1 d . . . . .
N00A N 0.58340(16) 0.13784(14) 0.1885(3) 0.0435(7) Uani 1 1 d . . . . .
C00B C 0.65839(15) 0.12743(16) 0.5994(2) 0.0292(6) Uani 1 1 d . . . . .
C00C C 0.59871(13) 0.08189(13) 0.5637(2) 0.0231(5) Uani 1 1 d . . . . .
C00D C 0.39689(15) 0.22416(14) 0.4453(3) 0.0295(6) Uani 1 1 d . . . . .
H00A H 0.415326 0.222091 0.362613 0.035 Uiso 1 1 calc R U . . .
H00B H 0.363913 0.262265 0.448506 0.035 Uiso 1 1 calc R U . . .
C00E C 0.52054(15) 0.21802(13) 0.5026(2) 0.0286(5) Uani 1 1 d . . . . .
H00E H 0.528331 0.196483 0.427469 0.034 Uiso 1 1 calc R U . . .
C00F C 0.56261(14) -0.02499(15) 0.1093(2) 0.0270(6) Uani 1 1 d . . . . .
C00G C 0.54499(15) -0.09241(15) 0.1323(3) 0.0290(5) Uani 1 1 d . . . . .
H00G H 0.528504 -0.105810 0.208953 0.035 Uiso 1 1 calc R U . . .
C00H C 0.31792(16) 0.16242(16) 0.5890(3) 0.0316(6) Uani 1 1 d . . . . .
H00C H 0.295151 0.119000 0.605498 0.047 Uiso 1 1 calc R U . . .
H00D H 0.283725 0.198470 0.580764 0.047 Uiso 1 1 calc R U . . .
H00F H 0.348746 0.173492 0.655416 0.047 Uiso 1 1 calc R U . . .
C00I C 0.58745(14) -0.00485(15) -0.0016(2) 0.0293(5) Uani 1 1 d . . . . .
H00I H 0.599825 0.041283 -0.015134 0.035 Uiso 1 1 calc R U . . .
C00J C 0.55219(16) -0.13981(15) 0.0397(3) 0.0326(6) Uani 1 1 d . . . . .
H00J H 0.540071 -0.185978 0.053627 0.039 Uiso 1 1 calc R U . . .
C00K C 0.64419(15) 0.19996(15) 0.5483(3) 0.0321(6) Uani 1 1 d . . . . .
H00H H 0.679482 0.231547 0.578760 0.039 Uiso 1 1 calc R U . . .
H00K H 0.648276 0.198451 0.459666 0.039 Uiso 1 1 calc R U . . .
C00L C 0.72326(15) 0.10009(18) 0.5390(3) 0.0387(7) Uani 1 1 d . . . . .
H00L H 0.734610 0.055416 0.572741 0.058 Uiso 1 1 calc R U . . .
H00M H 0.760975 0.131749 0.553357 0.058 Uiso 1 1 calc R U . . .
H00N H 0.715545 0.095688 0.452357 0.058 Uiso 1 1 calc R U . . .
C00M C 0.31044(15) 0.14100(16) 0.3675(3) 0.0325(6) Uani 1 1 d . . . . .
H00O H 0.336455 0.139514 0.292450 0.049 Uiso 1 1 calc R U . . .
H00P H 0.275644 0.176646 0.362251 0.049 Uiso 1 1 calc R U . . .
H00Q H 0.288429 0.096854 0.380935 0.049 Uiso 1 1 calc R U . . .
C00N C 0.57511(16) 0.22769(14) 0.5806(3) 0.0308(6) Uani 1 1 d . . . . .
C00O C 0.66738(16) 0.12915(17) 0.7360(3) 0.0360(6) Uani 1 1 d . . . . .
H00R H 0.625484 0.146007 0.773504 0.054 Uiso 1 1 calc R U . . .
H00S H 0.705303 0.159419 0.756635 0.054 Uiso 1 1 calc R U . . .
H00T H 0.677111 0.083110 0.765392 0.054 Uiso 1 1 calc R U . . .
C00P C 0.45490(15) 0.23903(13) 0.5317(3) 0.0296(5) Uani 1 1 d . . . . .
C00Q C 0.49795(18) 0.28284(15) 0.7197(3) 0.0369(7) Uani 1 1 d . . . . .
H00U H 0.490152 0.305197 0.794102 0.044 Uiso 1 1 calc R U . . .
C00R C 0.44416(17) 0.27166(14) 0.6414(3) 0.0342(6) Uani 1 1 d . . . . .
H00V H 0.399656 0.286333 0.662683 0.041 Uiso 1 1 calc R U . . .
C00S C 0.57649(16) -0.12096(17) -0.0714(3) 0.0348(6) Uani 1 1 d . . . . .
H00W H 0.581323 -0.153916 -0.133293 0.042 Uiso 1 1 calc R U . . .
C00T C 0.56307(17) 0.26152(15) 0.6897(3) 0.0356(6) Uani 1 1 d . . . . .
H00X H 0.599792 0.269853 0.743267 0.043 Uiso 1 1 calc R U . . .
C00U C 0.59412(16) -0.05263(18) -0.0927(3) 0.0338(6) Uani 1 1 d . . . . .
H00Y H 0.610573 -0.039179 -0.169406 0.041 Uiso 1 1 calc R U . . .


_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
Rh01 Rh01 2.3769(3) 5_656 ?
Rh01 O002 2.0314(18) 5_656 ?
Rh01 O003 2.0324(18) . ?
Rh01 O004 2.0529(18) . ?
Rh01 O005 2.0413(18) 5_656 ?
Rh01 N006 2.261(2) . ?
O002 C008 1.261(3) . ?
O003 C00C 1.273(3) . ?
O004 C008 1.276(3) . ?
O005 C00C 1.262(3) . ?
N006 N007 1.249(3) . ?
N006 C00F 1.437(3) . ?
N007 N00A 1.126(4) . ?
C008 C009 1.529(3) . ?
C009 C00D 1.553(4) . ?
C009 C00H 1.528(4) . ?
C009 C00M 1.535(4) . ?
C00B C00C 1.527(4) . ?
C00B C00K 1.559(4) . ?
C00B C00L 1.537(4) . ?
C00B C00O 1.531(4) . ?
C00D H00A 0.9900 . ?
C00D H00B 0.9900 . ?
C00D C00P 1.519(4) . ?
C00E H00E 0.9500 . ?
C00E C00N 1.392(4) . ?
C00E C00P 1.392(4) . ?
C00F C00G 1.392(4) . ?
C00F C00I 1.385(4) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.396(4) . ?
C00H H00C 0.9800 . ?
C00H H00D 0.9800 . ?
C00H H00F 0.9800 . ?
C00I H00I 0.9500 . ?
C00I C00U 1.388(4) . ?
C00J H00J 0.9500 . ?
C00J C00S 1.376(4) . ?
C00K H00H 0.9900 . ?
C00K H00K 0.9900 . ?
C00K C00N 1.505(4) . ?
C00L H00L 0.9800 . ?
C00L H00M 0.9800 . ?
C00L H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00M H00P 0.9800 . ?
C00M H00Q 0.9800 . ?
C00N C00T 1.404(4) . ?
C00O H00R 0.9800 . ?
C00O H00S 0.9800 . ?
C00O H00T 0.9800 . ?
C00P C00R 1.395(4) . ?
C00Q H00U 0.9500 . ?
C00Q C00R 1.386(5) . ?
C00Q C00T 1.386(5) . ?
C00R H00V 0.9500 . ?
C00S H00W 0.9500 . ?
C00S C00U 1.406(5) . ?
C00T H00X 0.9500 . ?
C00U H00Y 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Rh01 Rh01 87.97(5) 5_656 5_656 ?
O002 Rh01 O003 87.86(7) 5_656 . ?
O002 Rh01 O004 176.49(7) 5_656 . ?
O002 Rh01 O005 92.39(7) 5_656 5_656 ?
O002 Rh01 N006 89.25(8) 5_656 . ?
O003 Rh01 Rh01 88.75(5) . 5_656 ?
O003 Rh01 O004 91.71(7) . . ?
O003 Rh01 O005 176.51(7) . 5_656 ?
O003 Rh01 N006 88.18(8) . . ?
O004 Rh01 Rh01 88.54(5) . 5_656 ?
O004 Rh01 N006 94.22(8) . . ?
O005 Rh01 Rh01 87.78(5) 5_656 5_656 ?
O005 Rh01 O004 87.83(7) 5_656 . ?
O005 Rh01 N006 95.31(8) 5_656 . ?
N006 Rh01 Rh01 175.93(6) . 5_656 ?
C008 O002 Rh01 120.13(15) . 5_656 ?
C00C O003 Rh01 118.57(16) . . ?
C008 O004 Rh01 118.09(16) . . ?
C00C O005 Rh01 119.40(17) . 5_656 ?
N007 N006 Rh01 110.73(17) . . ?
N007 N006 C00F 116.6(2) . . ?
C00F N006 Rh01 132.53(18) . . ?
N00A N007 N006 170.9(3) . . ?
O002 C008 O004 125.2(2) . . ?
O002 C008 C009 117.5(2) . . ?
O004 C008 C009 117.3(2) . . ?
C008 C009 C00D 108.1(2) . . ?
C008 C009 C00M 109.1(2) . . ?
C00H C009 C008 110.4(2) . . ?
C00H C009 C00D 110.8(2) . . ?
C00H C009 C00M 109.7(2) . . ?
C00M C009 C00D 108.7(2) . . ?
C00C C00B C00K 107.6(2) . . ?
C00C C00B C00L 108.5(2) . . ?
C00C C00B C00O 111.1(2) . . ?
C00L C00B C00K 107.9(2) . . ?
C00O C00B C00K 111.3(2) . . ?
C00O C00B C00L 110.3(3) . . ?
O003 C00C C00B 116.3(2) . . ?
O005 C00C O003 125.5(2) . . ?
O005 C00C C00B 118.3(2) . . ?
C009 C00D H00A 108.8 . . ?
C009 C00D H00B 108.8 . . ?
H00A C00D H00B 107.7 . . ?
C00P C00D C009 113.8(2) . . ?
C00P C00D H00A 108.8 . . ?
C00P C00D H00B 108.8 . . ?
C00N C00E H00E 119.1 . . ?
C00P C00E H00E 119.1 . . ?
C00P C00E C00N 121.8(3) . . ?
C00G C00F N006 115.7(2) . . ?
C00I C00F N006 122.7(3) . . ?
C00I C00F C00G 121.5(3) . . ?
C00F C00G H00G 120.9 . . ?
C00F C00G C00J 118.2(3) . . ?
C00J C00G H00G 120.9 . . ?
C009 C00H H00C 109.5 . . ?
C009 C00H H00D 109.5 . . ?
C009 C00H H00F 109.5 . . ?
H00C C00H H00D 109.5 . . ?
H00C C00H H00F 109.5 . . ?
H00D C00H H00F 109.5 . . ?
C00F C00I H00I 120.3 . . ?
C00F C00I C00U 119.5(3) . . ?
C00U C00I H00I 120.3 . . ?
C00G C00J H00J 119.4 . . ?
C00S C00J C00G 121.3(3) . . ?
C00S C00J H00J 119.4 . . ?
C00B C00K H00H 108.8 . . ?
C00B C00K H00K 108.8 . . ?
H00H C00K H00K 107.7 . . ?
C00N C00K C00B 113.8(2) . . ?
C00N C00K H00H 108.8 . . ?
C00N C00K H00K 108.8 . . ?
C00B C00L H00L 109.5 . . ?
C00B C00L H00M 109.5 . . ?
C00B C00L H00N 109.5 . . ?
H00L C00L H00M 109.5 . . ?
H00L C00L H00N 109.5 . . ?
H00M C00L H00N 109.5 . . ?
C009 C00M H00O 109.5 . . ?
C009 C00M H00P 109.5 . . ?
C009 C00M H00Q 109.5 . . ?
H00O C00M H00P 109.5 . . ?
H00O C00M H00Q 109.5 . . ?
H00P C00M H00Q 109.5 . . ?
C00E C00N C00K 119.7(3) . . ?
C00E C00N C00T 118.3(3) . . ?
C00T C00N C00K 122.0(3) . . ?
C00B C00O H00R 109.5 . . ?
C00B C00O H00S 109.5 . . ?
C00B C00O H00T 109.5 . . ?
H00R C00O H00S 109.5 . . ?
H00R C00O H00T 109.5 . . ?
H00S C00O H00T 109.5 . . ?
C00E C00P C00D 119.4(2) . . ?
C00E C00P C00R 118.7(3) . . ?
C00R C00P C00D 121.9(3) . . ?
C00R C00Q H00U 119.9 . . ?
C00T C00Q H00U 119.9 . . ?
C00T C00Q C00R 120.2(3) . . ?
C00P C00R H00V 119.8 . . ?
C00Q C00R C00P 120.5(3) . . ?
C00Q C00R H00V 119.8 . . ?
C00J C00S H00W 120.2 . . ?
C00J C00S C00U 119.6(3) . . ?
C00U C00S H00W 120.2 . . ?
C00N C00T H00X 119.8 . . ?
C00Q C00T C00N 120.4(3) . . ?
C00Q C00T H00X 119.8 . . ?
C00I C00U C00S 119.9(3) . . ?
C00I C00U H00Y 120.1 . . ?
C00S C00U H00Y 120.1 . . ?

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
Rh01 O002 C008 O004 -2.2(4) 5_656 . . . ?
Rh01 O002 C008 C009 178.40(17) 5_656 . . . ?
Rh01 O003 C00C O005 -2.6(3) . . . . ?
Rh01 O003 C00C C00B 176.76(18) . . . . ?
Rh01 O004 C008 O002 2.6(3) . . . . ?
Rh01 O004 C008 C009 -178.02(17) . . . . ?
Rh01 O005 C00C O003 2.1(3) 5_656 . . . ?
Rh01 O005 C00C C00B -177.18(18) 5_656 . . . ?
Rh01 N006 C00F C00G 2.3(4) . . . . ?
Rh01 N006 C00F C00I -178.7(2) . . . . ?
O002 C008 C009 C00D 116.3(3) . . . . ?
O002 C008 C009 C00H -5.0(3) . . . . ?
O002 C008 C009 C00M -125.7(3) . . . . ?
O004 C008 C009 C00D -63.2(3) . . . . ?
O004 C008 C009 C00H 175.5(2) . . . . ?
O004 C008 C009 C00M 54.9(3) . . . . ?
N006 C00F C00G C00J 178.3(3) . . . . ?
N006 C00F C00I C00U -178.1(3) . . . . ?
N007 N006 C00F C00G 177.5(3) . . . . ?
N007 N006 C00F C00I -3.4(4) . . . . ?
C008 C009 C00D C00P -51.8(3) . . . . ?
C009 C00D C00P C00E 93.0(3) . . . . ?
C009 C00D C00P C00R -85.3(3) . . . . ?
C00B C00K C00N C00E -92.9(3) . . . . ?
C00B C00K C00N C00T 85.0(3) . . . . ?
C00C C00B C00K C00N 51.7(3) . . . . ?
C00D C00P C00R C00Q 178.3(3) . . . . ?
C00E C00N C00T C00Q 1.8(4) . . . . ?
C00E C00P C00R C00Q 0.0(4) . . . . ?
C00F C00G C00J C00S 0.5(4) . . . . ?
C00F C00I C00U C00S -0.8(4) . . . . ?
C00G C00F C00I C00U 0.9(4) . . . . ?
C00G C00J C00S C00U -0.4(5) . . . . ?
C00H C009 C00D C00P 69.4(3) . . . . ?
C00I C00F C00G C00J -0.8(4) . . . . ?
C00J C00S C00U C00I 0.5(5) . . . . ?
C00K C00B C00C O003 64.2(3) . . . . ?
C00K C00B C00C O005 -116.4(3) . . . . ?
C00K C00N C00T C00Q -176.2(3) . . . . ?
C00L C00B C00C O003 -52.3(3) . . . . ?
C00L C00B C00C O005 127.0(3) . . . . ?
C00L C00B C00K C00N 168.7(2) . . . . ?
C00M C009 C00D C00P -170.0(2) . . . . ?
C00N C00E C00P C00D -177.2(3) . . . . ?
C00N C00E C00P C00R 1.1(4) . . . . ?
C00O C00B C00C O003 -173.7(2) . . . . ?
C00O C00B C00C O005 5.6(4) . . . . ?
C00O C00B C00K C00N -70.2(3) . . . . ?
C00P C00E C00N C00K 176.0(3) . . . . ?
C00P C00E C00N C00T -2.0(4) . . . . ?
C00R C00Q C00T C00N -0.8(5) . . . . ?
C00T C00Q C00R C00P -0.1(5) . . . . ?

_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 1.618
_oxdiff_exptl_absorpt_empirical_full_min 0.671
####################################################################### 
# 
# 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_cryst_3c
_database_code_depnum_ccdc_archive 'CCDC 2514293'
loop_
_audit_author_name
_audit_author_address
'Arpan Paikar'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2026-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H24 F3 N3 O4 Rh)'
_chemical_formula_sum            'C46 H48 F6 N6 O8 Rh2'
_chemical_formula_weight         1132.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         RhCHONFCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   11.4456(2)
_cell_length_b                   14.6808(2)
_cell_length_c                   16.3018(2)
_cell_angle_alpha                90.1200(10)
_cell_angle_beta                 95.3410(10)
_cell_angle_gamma                109.5520(10)
_cell_volume                     2568.43(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27859
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.6450
_cell_measurement_theta_min      2.6950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.895
_diffrn_reflns_theta_min         2.724
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.00
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  25.00   0.50    0.20    --  -47.53  19.00 150.00   74
  2  ω     -9.00  28.00   0.50    0.20    --  -47.53  19.00 120.00   74
  3  ω    -12.00  26.00   0.50    0.20    --  -47.53  19.00 -90.00   76
  4  ω     -7.00  19.00   0.50    0.20    --  -47.53  19.00-120.00   52
  5  ω    -11.00  27.00   0.50    0.20    --  -47.53  19.00-180.00   76
  6  ω     -8.00  27.00   0.50    0.20    --  -47.53  19.00-150.00   70
  7  ω    -10.00  25.00   0.50    0.20    --  -47.53  19.00   0.00   70
  8  ω     77.00 118.00   0.50    0.20    --   47.53-161.00   9.00   82
  9  ω     43.00 100.00   0.50    0.80    --  113.25-125.00 150.00  114
 10  ω     32.00  79.00   0.50    0.20    --   47.53-118.00 160.00   94
 11  ω     45.00  73.00   0.50    0.80    --  113.25-118.00 160.00   56
 12  ω     79.00 110.00   0.50    0.80    --  113.25-118.00 160.00   62
 13  ω     74.00 100.00   0.50    0.80    --  113.25-161.00   9.00   52
 14  ω     48.00 106.00   0.50    0.80    --  113.25 -95.00 -60.00  116
 15  ω     57.00 107.00   0.50    0.80    --  113.25-125.00-120.00  100
 16  ω     44.00  83.00   0.50    0.80    --  113.25-125.00-150.00   78
 17  ω     70.00 104.00   0.50    0.80    --  113.25 -95.00-150.00   68
 18  ω     73.00  99.00   0.50    0.80    --  113.25 -95.00-120.00   52
 19  ω     42.00  68.00   0.50    0.80    --  113.25 -95.00-120.00   52
 20  ω     43.00 106.00   0.50    0.80    --  113.25 -95.00 -30.00  126
 21  ω     44.00 104.00   0.50    0.80    --  113.25 -95.00 -90.00  120
 22  ω     49.00  98.00   0.50    0.80    --  113.25 -95.00   0.00   98
 23  ω     43.00 102.00   0.50    0.80    --  113.25 -95.00  30.00  118
 24  ω     42.00  90.00   0.50    0.80    --  113.25 -95.00  60.00   96
 25  ω     78.00 105.00   0.50    0.80    --  113.25 -95.00 150.00   54
 26  ω     44.00 106.00   0.50    0.80    --  113.25 -95.00  90.00  124
 27  ω    -24.00  10.00   0.50    0.20    --   47.53 -19.00 -90.00   68
 28  ω     43.00  73.00   0.50    0.80    --  113.25 -61.00-150.00   60
 29  ω     42.00  72.00   0.50    0.80    --  113.25 -61.00 -60.00   60
 30  ω     42.00  75.00   0.50    0.80    --  113.25 -61.00   0.00   66
 31  ω     49.00  74.00   0.50    0.80    --  113.25 -61.00  30.00   50
 32  ω     42.00  73.00   0.50    0.80    --  113.25 -61.00 120.00   62
 33  ω     44.00  74.00   0.50    0.80    --  113.25 -61.00 150.00   60
 34  ω    112.00 158.00   0.50    0.80    --  113.25  77.00 120.00   92
 35  ω    119.00 148.00   0.50    0.80    --  113.25  77.00  30.00   58
 36  ω    153.00 178.00   0.50    0.80    --  113.25  61.00 -30.00   50
 37  ω    129.00 154.00   0.50    0.80    --  113.25  45.00  60.00   50
 38  ω     35.00 108.00   0.50    0.20    --   47.53  38.00  60.00  146
 39  ω    101.00 160.00   0.50    0.80    --  113.25  30.00  30.00  118
 40  ω    107.00 177.00   0.50    0.80    --  113.25  30.00   0.00  140
 41  ω    101.00 178.00   0.50    0.80    --  113.25  45.00 -60.00  154
 42  ω    101.00 176.00   0.50    0.80    --  113.25  30.00-120.00  150
 43  ω    110.00 140.00   0.50    0.80    --  113.25  77.00-180.00   60
 44  ω    110.00 158.00   0.50    0.80    --  113.25  77.00-120.00   96
 45  ω    114.00 139.00   0.50    0.80    --  113.25 118.00-113.00   50
 46  ω     75.00 111.00   0.50    0.80    --  113.25 161.00  37.00   72
 47  ω     71.00  97.00   0.50    0.20    --   47.53 161.00  37.00   52
 48  ω    -83.00 -32.00   0.50    0.20    --  -47.53 118.00-113.00  102
 49  ω    -76.00 -51.00   0.50    0.80    --  -91.75 118.00-113.00   50
 50  ω    -95.00 -70.00   0.50    0.20    --  -47.53 161.00  37.00   50
 51  ω    -95.00 -70.00   0.50    0.80    --  -91.75 161.00  37.00   50
 52  ω   -158.00-132.00   0.50    0.80    --  -91.75 -61.00   0.00   52
 53  ω   -119.00 -94.00   0.50    0.80    --  -91.75-161.00   9.00   50
 54  ω    -85.00 -50.00   0.50    0.20    --  -47.53-161.00   9.00   70
 55  ω   -139.00-112.00   0.50    0.80    --  -91.75-118.00 160.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_oxdiff_digest_hkl        
;
43a0574d14fe4168eb5cc56f1446ca76d97a0d
;
_diffrn_oxdiff_measurement_exp_name BM_1_102_try6.par
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10012
_reflns_number_total             10960
_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       
;
'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)
;
_computing_data_collection       
;
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
;
_computing_data_reduction        
;
'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10960
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+3.4489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C7, C7}
3. Rigid bond restraints
 C7_1, F1_1, F2_1, F3_1
 C7_2, F1_2, F2_2, F3_2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C7_1 \\sim F1_1 \\sim F2_1 \\sim F3_1 \\sim C7_2 \\sim F1_2 \\sim F2_2 \\sim
F3_2: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
Uanis(C7_1) = Uanis(C7_2)
5. Same fragment restrains
{C7_2, F1_2, F2_2, F3_2}
as
{C7_1, F1_1, F2_1, F3_1} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Sof(C7)=Sof(F1)=Sof(F2)=Sof(F3)=1-FVAR(1)
 Sof(C7)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C12A(H12A,H12B), C19A(H19A,H19B), C12B(H12C,H12D), C19B(H19C,H19D)
7.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C14A(H14A), C15A(H15A), C16A(H16A),
 C18A(H18A), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C14B(H14B), C15B(H15B),
 C16B(H16B), C18B(H18B)
7.c Idealised Me refined as rotating group:
 C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C21A(H21A,H21B,H21C), C22A(H22A,
 H22B,H22C), C10B(H10D,H10E,H10F), C11B(H11D,H11E,H11F), C21B(H21D,H21E,H21F),
 C22B(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1A Rh -0.00551(2) -0.42162(2) 0.48739(2) 0.01485(6) Uani 1 1 d . . . . .
O1A O -0.11331(16) -0.43989(12) 0.58309(11) 0.0194(3) Uani 1 1 d . . . . .
O2A O -0.10321(16) -0.58860(12) 0.60672(11) 0.0193(3) Uani 1 1 d . . . . .
O3A O 0.15265(16) -0.36552(12) 0.56448(11) 0.0188(3) Uani 1 1 d . . . . .
O4A O 0.16497(16) -0.51373(12) 0.58853(11) 0.0180(3) Uani 1 1 d . . . . .
N1A N -0.0037(2) -0.26764(17) 0.46374(15) 0.0221(5) Uani 1 1 d . . . . .
N2A N 0.1010(3) -0.21442(18) 0.4437(2) 0.0375(6) Uani 1 1 d . . . . .
N3A N 0.1975(3) -0.1750(2) 0.4256(3) 0.0656(11) Uani 1 1 d . . . . .
C1A C -0.0959(3) -0.22254(19) 0.46406(16) 0.0242(5) Uani 1 1 d . . . . .
C2A C -0.2118(3) -0.27936(19) 0.48591(17) 0.0256(5) Uani 1 1 d . . . . .
H2A H -0.226417 -0.344716 0.500045 0.031 Uiso 1 1 calc R U . . .
C3A C -0.3055(3) -0.2400(2) 0.48690(18) 0.0280(6) Uani 1 1 d . . . . .
H3A H -0.384729 -0.278428 0.502169 0.034 Uiso 1 1 calc R U . . .
C4A C -0.2850(3) -0.1445(2) 0.46572(18) 0.0274(6) Uani 1 1 d . . . . .
C5A C -0.1688(3) -0.0879(2) 0.44374(18) 0.0284(6) Uani 1 1 d . . . . .
H5A H -0.154319 -0.022562 0.429550 0.034 Uiso 1 1 calc R U . . .
C6A C -0.0740(3) -0.1271(2) 0.44258(17) 0.0261(5) Uani 1 1 d . . . . .
H6A H 0.005280 -0.088886 0.427226 0.031 Uiso 1 1 calc R U . . .
C8A C -0.1403(2) -0.51800(18) 0.62136(15) 0.0191(5) Uani 1 1 d . . . . .
C9A C -0.2235(2) -0.52945(19) 0.69104(16) 0.0232(5) Uani 1 1 d . . . . .
C10A C -0.3353(3) -0.6238(2) 0.6751(2) 0.0337(6) Uani 1 1 d . . . . .
H10A H -0.305015 -0.678489 0.671053 0.051 Uiso 1 1 calc R U . . .
H10B H -0.384156 -0.619771 0.623419 0.051 Uiso 1 1 calc R U . . .
H10C H -0.387780 -0.633011 0.720671 0.051 Uiso 1 1 calc R U . . .
C11A C -0.2686(3) -0.4433(2) 0.69622(19) 0.0319(6) Uani 1 1 d . . . . .
H11A H -0.321349 -0.451402 0.741555 0.048 Uiso 1 1 calc R U . . .
H11B H -0.316763 -0.439281 0.644249 0.048 Uiso 1 1 calc R U . . .
H11C H -0.196671 -0.383813 0.706192 0.048 Uiso 1 1 calc R U . . .
C12A C -0.1469(3) -0.53822(19) 0.77259(16) 0.0233(5) Uani 1 1 d . . . . .
H12A H -0.197289 -0.539403 0.819005 0.028 Uiso 1 1 calc R U . . .
H12B H -0.131541 -0.600637 0.770761 0.028 Uiso 1 1 calc R U . . .
C13A C -0.0231(3) -0.45754(19) 0.78950(15) 0.0220(5) Uani 1 1 d . . . . .
C14A C -0.0113(3) -0.3713(2) 0.83213(17) 0.0257(5) Uani 1 1 d . . . . .
H14A H -0.082625 -0.362615 0.851663 0.031 Uiso 1 1 calc R U . . .
C15A C 0.1041(3) -0.2985(2) 0.84604(17) 0.0287(6) Uani 1 1 d . . . . .
H15A H 0.111284 -0.240277 0.874926 0.034 Uiso 1 1 calc R U . . .
C16A C 0.2086(3) -0.31074(19) 0.81776(17) 0.0265(5) Uani 1 1 d . . . . .
H16A H 0.287182 -0.260940 0.827950 0.032 Uiso 1 1 calc R U . . .
C17A C 0.1999(3) -0.39502(19) 0.77465(16) 0.0225(5) Uani 1 1 d . . . . .
C18A C 0.0838(2) -0.46820(18) 0.76188(15) 0.0209(5) Uani 1 1 d . . . . .
H18A H 0.077379 -0.526658 0.733720 0.025 Uiso 1 1 calc R U . . .
C19A C 0.3108(2) -0.40980(19) 0.74018(16) 0.0232(5) Uani 1 1 d . . . . .
H19A H 0.301060 -0.479344 0.741840 0.028 Uiso 1 1 calc R U . . .
H19B H 0.387072 -0.373871 0.776177 0.028 Uiso 1 1 calc R U . . .
C20A C 0.3286(2) -0.37642(18) 0.65033(16) 0.0213(5) Uani 1 1 d . . . . .
C21A C 0.4256(2) -0.4142(2) 0.61690(19) 0.0289(6) Uani 1 1 d . . . . .
H21A H 0.431657 -0.399012 0.558603 0.043 Uiso 1 1 calc R U . . .
H21B H 0.400241 -0.484386 0.622566 0.043 Uiso 1 1 calc R U . . .
H21C H 0.506904 -0.383187 0.648234 0.043 Uiso 1 1 calc R U . . .
C22A C 0.3707(2) -0.26626(19) 0.64740(18) 0.0259(5) Uani 1 1 d . . . . .
H22A H 0.307965 -0.243192 0.668799 0.039 Uiso 1 1 calc R U . . .
H22B H 0.380703 -0.246805 0.590301 0.039 Uiso 1 1 calc R U . . .
H22C H 0.450389 -0.238114 0.681239 0.039 Uiso 1 1 calc R U . . .
C23A C 0.2051(2) -0.42201(17) 0.59677(15) 0.0181(4) Uani 1 1 d . . . . .
Rh1B Rh 0.00286(2) 0.08022(2) 0.98631(2) 0.01471(6) Uani 1 1 d . . . . .
F1B F 0.42995(19) 0.62854(14) 0.95506(14) 0.0426(5) Uani 1 1 d . . . . .
F2B F 0.4542(2) 0.59775(15) 1.08181(15) 0.0574(7) Uani 1 1 d . . . . .
F3B F 0.3214(2) 0.66642(14) 1.03955(19) 0.0611(7) Uani 1 1 d . . . . .
O1B O -0.10566(16) 0.02984(12) 0.87879(11) 0.0189(3) Uani 1 1 d . . . . .
O2B O -0.11060(16) -0.12212(12) 0.90409(11) 0.0187(3) Uani 1 1 d . . . . .
O3B O 0.16296(16) 0.09984(12) 0.93154(11) 0.0181(3) Uani 1 1 d . . . . .
O4B O 0.15552(16) -0.05277(12) 0.95741(11) 0.0186(3) Uani 1 1 d . . . . .
N1B N -0.0035(2) 0.22884(16) 0.95858(15) 0.0217(5) Uani 1 1 d . . . . .
N2B N -0.1077(2) 0.22502(16) 0.92010(17) 0.0307(5) Uani 1 1 d . . . . .
N3B N -0.2026(3) 0.2094(2) 0.8858(2) 0.0464(7) Uani 1 1 d . . . . .
C1B C 0.0864(3) 0.32303(18) 0.97309(16) 0.0232(5) Uani 1 1 d . . . . .
C2B C 0.0619(3) 0.40655(19) 0.94956(17) 0.0250(5) Uani 1 1 d . . . . .
H2B H -0.017086 0.402408 0.922698 0.030 Uiso 1 1 calc R U . . .
C3B C 0.1542(3) 0.49580(18) 0.96580(17) 0.0261(5) Uani 1 1 d . . . . .
H3B H 0.138894 0.553285 0.949796 0.031 Uiso 1 1 calc R U . . .
C4B C 0.2691(3) 0.50096(19) 1.00552(17) 0.0265(5) Uani 1 1 d . . . . .
C5B C 0.2926(3) 0.41702(19) 1.02887(17) 0.0261(5) Uani 1 1 d . . . . .
H5B H 0.371315 0.421156 1.056218 0.031 Uiso 1 1 calc R U . . .
C6B C 0.2015(3) 0.32777(19) 1.01228(17) 0.0255(5) Uani 1 1 d . . . . .
H6B H 0.217434 0.270270 1.027483 0.031 Uiso 1 1 calc R U . . .
C7B C 0.3684(3) 0.5976(2) 1.0210(2) 0.0329(6) Uani 1 1 d . . . . .
C8B C -0.1404(2) -0.06030(17) 0.86110(15) 0.0185(5) Uani 1 1 d . . . . .
C9B C -0.2244(2) -0.09482(18) 0.78087(16) 0.0218(5) Uani 1 1 d . . . . .
C10B C -0.3372(3) -0.0609(2) 0.78174(19) 0.0294(6) Uani 1 1 d . . . . .
H10D H -0.387582 -0.092771 0.825606 0.044 Uiso 1 1 calc R U . . .
H10E H -0.387735 -0.077495 0.728430 0.044 Uiso 1 1 calc R U . . .
H10F H -0.308451 0.009376 0.791754 0.044 Uiso 1 1 calc R U . . .
C11B C -0.2675(3) -0.20509(19) 0.77132(17) 0.0265(5) Uani 1 1 d . . . . .
H11D H -0.194713 -0.226356 0.774987 0.040 Uiso 1 1 calc R U . . .
H11E H -0.315732 -0.225750 0.717594 0.040 Uiso 1 1 calc R U . . .
H11F H -0.319754 -0.233827 0.815245 0.040 Uiso 1 1 calc R U . . .
C12B C -0.1490(3) -0.04667(19) 0.70823(16) 0.0230(5) Uani 1 1 d . . . . .
H12C H -0.199714 -0.073210 0.655564 0.028 Uiso 1 1 calc R U . . .
H12D H -0.134797 0.023640 0.711047 0.028 Uiso 1 1 calc R U . . .
C13B C -0.0249(3) -0.06158(19) 0.70796(15) 0.0216(5) Uani 1 1 d . . . . .
C14B C -0.0122(3) -0.1421(2) 0.66835(17) 0.0256(5) Uani 1 1 d . . . . .
H14B H -0.083273 -0.188697 0.639740 0.031 Uiso 1 1 calc R U . . .
C15B C 0.1032(3) -0.1545(2) 0.67046(17) 0.0282(6) Uani 1 1 d . . . . .
H15B H 0.110632 -0.209614 0.643756 0.034 Uiso 1 1 calc R U . . .
C16B C 0.2081(3) -0.0860(2) 0.71184(17) 0.0258(5) Uani 1 1 d . . . . .
H16B H 0.287043 -0.094227 0.712687 0.031 Uiso 1 1 calc R U . . .
C17B C 0.1978(3) -0.00526(18) 0.75204(16) 0.0224(5) Uani 1 1 d . . . . .
C18B C 0.0817(3) 0.00631(19) 0.74867(16) 0.0221(5) Uani 1 1 d . . . . .
H18B H 0.074632 0.061897 0.774760 0.027 Uiso 1 1 calc R U . . .
C19B C 0.3087(2) 0.06914(19) 0.79912(17) 0.0237(5) Uani 1 1 d . . . . .
H19C H 0.298255 0.133246 0.794221 0.028 Uiso 1 1 calc R U . . .
H19D H 0.384499 0.072238 0.772934 0.028 Uiso 1 1 calc R U . . .
C20B C 0.3291(2) 0.04952(17) 0.89196(16) 0.0209(5) Uani 1 1 d . . . . .
C21B C 0.3738(2) -0.03719(18) 0.90294(18) 0.0239(5) Uani 1 1 d . . . . .
H21D H 0.312499 -0.094160 0.873820 0.036 Uiso 1 1 calc R U . . .
H21E H 0.383347 -0.049900 0.961740 0.036 Uiso 1 1 calc R U . . .
H21F H 0.454088 -0.023150 0.880318 0.036 Uiso 1 1 calc R U . . .
C22B C 0.4253(2) 0.14025(19) 0.93542(19) 0.0275(6) Uani 1 1 d . . . . .
H22D H 0.505289 0.153558 0.912442 0.041 Uiso 1 1 calc R U . . .
H22E H 0.435833 0.129573 0.994567 0.041 Uiso 1 1 calc R U . . .
H22F H 0.396289 0.195523 0.926981 0.041 Uiso 1 1 calc R U . . .
C23B C 0.2059(2) 0.03030(16) 0.92987(15) 0.0167(4) Uani 1 1 d . . . . .
C7_1 C -0.3886(3) -0.1036(3) 0.4674(2) 0.0392(7) Uani 0.701(7) 1 d D U P A 1
F1_1 F -0.4048(4) -0.0819(4) 0.5457(2) 0.0546(11) Uani 0.701(7) 1 d D U P A 1
F2_1 F -0.5024(3) -0.1689(3) 0.4437(3) 0.0663(14) Uani 0.701(7) 1 d D U P A 1
F3_1 F -0.3769(5) -0.0264(4) 0.4265(4) 0.0745(17) Uani 0.701(7) 1 d D U P A 1
C7_2 C -0.3886(3) -0.1036(3) 0.4674(2) 0.0392(7) Uani 0.299(7) 1 d D U P A 2
F1_2 F -0.4484(9) -0.1140(8) 0.3936(6) 0.061(2) Uani 0.299(7) 1 d D U P A 2
F2_2 F -0.4491(11) -0.1252(9) 0.5254(8) 0.062(3) Uani 0.299(7) 1 d D U P A 2
F3_2 F -0.3324(8) -0.0032(5) 0.4710(8) 0.052(2) Uani 0.299(7) 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
Rh1A Rh1A 2.3813(3) 2_546 ?
Rh1A O1A 2.0414(17) . ?
Rh1A O2A 2.0385(17) 2_546 ?
Rh1A O3A 2.0270(17) . ?
Rh1A O4A 2.0442(17) 2_546 ?
Rh1A N1A 2.288(2) . ?
O1A C8A 1.265(3) . ?
O2A C8A 1.274(3) . ?
O3A C23A 1.266(3) . ?
O4A C23A 1.271(3) . ?
N1A N2A 1.266(4) . ?
N1A C1A 1.421(4) . ?
N2A N3A 1.129(4) . ?
C1A C2A 1.390(4) . ?
C1A C6A 1.390(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.379(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.392(4) . ?
C4A C5A 1.393(4) . ?
C4A C7_1 1.500(4) . ?
C4A C7_2 1.500(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.389(4) . ?
C6A H6A 0.9500 . ?
C8A C9A 1.524(3) . ?
C9A C10A 1.540(4) . ?
C9A C11A 1.522(4) . ?
C9A C12A 1.553(4) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.513(4) . ?
C13A C14A 1.403(4) . ?
C13A C18A 1.398(4) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.392(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.386(4) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.391(4) . ?
C17A C18A 1.399(4) . ?
C17A C19A 1.513(4) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.555(4) . ?
C20A C21A 1.537(4) . ?
C20A C22A 1.527(4) . ?
C20A C23A 1.530(3) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
Rh1B Rh1B 2.3787(3) 2_557 ?
Rh1B O1B 2.0338(17) . ?
Rh1B O2B 2.0417(17) 2_557 ?
Rh1B O3B 2.0472(17) . ?
Rh1B O4B 2.0278(17) 2_557 ?
Rh1B N1B 2.253(2) . ?
F1B C7B 1.337(4) . ?
F2B C7B 1.328(4) . ?
F3B C7B 1.340(4) . ?
O1B C8B 1.272(3) . ?
O2B C8B 1.264(3) . ?
O3B C23B 1.274(3) . ?
O4B C23B 1.265(3) . ?
N1B N2B 1.278(4) . ?
N1B C1B 1.424(3) . ?
N2B N3B 1.125(4) . ?
C1B C2B 1.393(4) . ?
C1B C6B 1.390(4) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.387(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.389(4) . ?
C4B C5B 1.393(4) . ?
C4B C7B 1.494(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.381(4) . ?
C6B H6B 0.9500 . ?
C8B C9B 1.526(3) . ?
C9B C10B 1.533(4) . ?
C9B C11B 1.529(3) . ?
C9B C12B 1.559(4) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.508(4) . ?
C13B C14B 1.402(4) . ?
C13B C18B 1.398(4) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.390(4) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.396(4) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.397(4) . ?
C17B C18B 1.392(4) . ?
C17B C19B 1.510(4) . ?
C18B H18B 0.9500 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.552(4) . ?
C20B C21B 1.527(3) . ?
C20B C22B 1.536(3) . ?
C20B C23B 1.532(3) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C7_1 F1_1 1.358(5) . ?
C7_1 F2_1 1.354(5) . ?
C7_1 F3_1 1.289(5) . ?
C7_2 F1_2 1.309(8) . ?
C7_2 F2_2 1.204(9) . ?
C7_2 F3_2 1.396(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
O1A Rh1A Rh1A 87.63(5) . 2_546 ?
O1A Rh1A O4A 88.00(7) . 2_546 ?
O1A Rh1A N1A 94.33(8) . . ?
O2A Rh1A Rh1A 88.87(5) 2_546 2_546 ?
O2A Rh1A O1A 176.50(6) 2_546 . ?
O2A Rh1A O4A 92.04(7) 2_546 2_546 ?
O2A Rh1A N1A 89.16(8) 2_546 . ?
O3A Rh1A Rh1A 88.45(5) . 2_546 ?
O3A Rh1A O1A 91.55(7) . . ?
O3A Rh1A O2A 88.21(7) . 2_546 ?
O3A Rh1A O4A 176.56(6) . 2_546 ?
O3A Rh1A N1A 88.81(8) . . ?
O4A Rh1A Rh1A 88.13(5) 2_546 2_546 ?
O4A Rh1A N1A 94.62(8) 2_546 . ?
N1A Rh1A Rh1A 176.68(6) . 2_546 ?
C8A O1A Rh1A 119.74(16) . . ?
C8A O2A Rh1A 118.37(16) . 2_546 ?
C23A O3A Rh1A 119.03(15) . . ?
C23A O4A Rh1A 118.38(15) . 2_546 ?
N2A N1A Rh1A 111.27(18) . . ?
N2A N1A C1A 115.4(2) . . ?
C1A N1A Rh1A 133.29(18) . . ?
N3A N2A N1A 173.1(3) . . ?
C2A C1A N1A 116.6(2) . . ?
C2A C1A C6A 120.7(3) . . ?
C6A C1A N1A 122.7(2) . . ?
C1A C2A H2A 120.3 . . ?
C3A C2A C1A 119.4(3) . . ?
C3A C2A H2A 120.3 . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4A 120.6(3) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A C5A 119.8(3) . . ?
C3A C4A C7_1 119.4(3) . . ?
C3A C4A C7_2 119.4(3) . . ?
C5A C4A C7_1 120.7(3) . . ?
C5A C4A C7_2 120.7(3) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 119.9(3) . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.2 . . ?
C5A C6A C1A 119.6(3) . . ?
C5A C6A H6A 120.2 . . ?
O1A C8A O2A 125.4(2) . . ?
O1A C8A C9A 118.0(2) . . ?
O2A C8A C9A 116.7(2) . . ?
C8A C9A C10A 108.9(2) . . ?
C8A C9A C12A 108.0(2) . . ?
C10A C9A C12A 108.4(2) . . ?
C11A C9A C8A 110.4(2) . . ?
C11A C9A C10A 110.3(2) . . ?
C11A C9A C12A 110.9(2) . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9A C12A H12A 108.7 . . ?
C9A C12A H12B 108.7 . . ?
H12A C12A H12B 107.6 . . ?
C13A C12A C9A 114.4(2) . . ?
C13A C12A H12A 108.7 . . ?
C13A C12A H12B 108.7 . . ?
C14A C13A C12A 122.2(3) . . ?
C18A C13A C12A 119.5(2) . . ?
C18A C13A C14A 118.3(3) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A C13A 120.5(3) . . ?
C15A C14A H14A 119.8 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.1(3) . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 119.6 . . ?
C15A C16A C17A 120.9(3) . . ?
C17A C16A H16A 119.6 . . ?
C16A C17A C18A 118.6(3) . . ?
C16A C17A C19A 122.5(2) . . ?
C18A C17A C19A 118.9(2) . . ?
C13A C18A C17A 121.7(2) . . ?
C13A C18A H18A 119.2 . . ?
C17A C18A H18A 119.2 . . ?
C17A C19A H19A 108.7 . . ?
C17A C19A H19B 108.7 . . ?
C17A C19A C20A 114.2(2) . . ?
H19A C19A H19B 107.6 . . ?
C20A C19A H19A 108.7 . . ?
C20A C19A H19B 108.7 . . ?
C21A C20A C19A 108.8(2) . . ?
C22A C20A C19A 110.8(2) . . ?
C22A C20A C21A 110.3(2) . . ?
C22A C20A C23A 110.4(2) . . ?
C23A C20A C19A 108.7(2) . . ?
C23A C20A C21A 107.8(2) . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O3A C23A O4A 125.9(2) . . ?
O3A C23A C20A 117.5(2) . . ?
O4A C23A C20A 116.6(2) . . ?
O1B Rh1B Rh1B 89.07(5) . 2_557 ?
O1B Rh1B O2B 176.44(6) . 2_557 ?
O1B Rh1B O3B 92.14(7) . . ?
O1B Rh1B N1B 88.73(8) . . ?
O2B Rh1B Rh1B 87.39(5) 2_557 2_557 ?
O2B Rh1B O3B 88.03(7) 2_557 . ?
O2B Rh1B N1B 94.80(8) 2_557 . ?
O3B Rh1B Rh1B 88.02(5) . 2_557 ?
O3B Rh1B N1B 94.44(8) . . ?
O4B Rh1B Rh1B 88.51(5) 2_557 2_557 ?
O4B Rh1B O1B 88.11(7) 2_557 . ?
O4B Rh1B O2B 91.50(7) 2_557 2_557 ?
O4B Rh1B O3B 176.52(6) 2_557 . ?
O4B Rh1B N1B 89.03(8) 2_557 . ?
N1B Rh1B Rh1B 176.75(6) . 2_557 ?
C8B O1B Rh1B 118.31(16) . . ?
C8B O2B Rh1B 119.86(15) . 2_557 ?
C23B O3B Rh1B 118.73(15) . . ?
C23B O4B Rh1B 119.39(15) . 2_557 ?
N2B N1B Rh1B 111.73(17) . . ?
N2B N1B C1B 115.8(2) . . ?
C1B N1B Rh1B 132.39(19) . . ?
N3B N2B N1B 171.3(3) . . ?
C2B C1B N1B 122.6(3) . . ?
C6B C1B N1B 116.3(2) . . ?
C6B C1B C2B 121.1(2) . . ?
C1B C2B H2B 120.4 . . ?
C3B C2B C1B 119.2(3) . . ?
C3B C2B H2B 120.4 . . ?
C2B C3B H3B 120.1 . . ?
C2B C3B C4B 119.8(3) . . ?
C4B C3B H3B 120.1 . . ?
C3B C4B C5B 120.5(2) . . ?
C3B C4B C7B 119.2(3) . . ?
C5B C4B C7B 120.3(3) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0(3) . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B H6B 120.4 . . ?
C5B C6B C1B 119.3(3) . . ?
C5B C6B H6B 120.4 . . ?
F1B C7B F3B 105.3(3) . . ?
F1B C7B C4B 112.6(3) . . ?
F2B C7B F1B 106.0(3) . . ?
F2B C7B F3B 107.5(3) . . ?
F2B C7B C4B 112.9(3) . . ?
F3B C7B C4B 111.9(3) . . ?
O1B C8B C9B 116.3(2) . . ?
O2B C8B O1B 125.3(2) . . ?
O2B C8B C9B 118.4(2) . . ?
C8B C9B C10B 108.9(2) . . ?
C8B C9B C11B 110.5(2) . . ?
C8B C9B C12B 108.0(2) . . ?
C10B C9B C12B 108.5(2) . . ?
C11B C9B C10B 110.1(2) . . ?
C11B C9B C12B 110.8(2) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9B C12B H12C 108.7 . . ?
C9B C12B H12D 108.7 . . ?
H12C C12B H12D 107.6 . . ?
C13B C12B C9B 114.1(2) . . ?
C13B C12B H12C 108.7 . . ?
C13B C12B H12D 108.7 . . ?
C14B C13B C12B 122.2(2) . . ?
C18B C13B C12B 119.6(2) . . ?
C18B C13B C14B 118.3(3) . . ?
C13B C14B H14B 119.6 . . ?
C15B C14B C13B 120.7(3) . . ?
C15B C14B H14B 119.6 . . ?
C14B C15B H15B 120.0 . . ?
C14B C15B C16B 119.9(3) . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B H16B 119.8 . . ?
C15B C16B C17B 120.5(3) . . ?
C17B C16B H16B 119.8 . . ?
C16B C17B C19B 121.9(2) . . ?
C18B C17B C16B 118.8(3) . . ?
C18B C17B C19B 119.3(2) . . ?
C13B C18B H18B 119.1 . . ?
C17B C18B C13B 121.9(2) . . ?
C17B C18B H18B 119.1 . . ?
C17B C19B H19C 108.6 . . ?
C17B C19B H19D 108.6 . . ?
C17B C19B C20B 114.8(2) . . ?
H19C C19B H19D 107.5 . . ?
C20B C19B H19C 108.6 . . ?
C20B C19B H19D 108.6 . . ?
C21B C20B C19B 110.6(2) . . ?
C21B C20B C22B 110.3(2) . . ?
C21B C20B C23B 110.2(2) . . ?
C22B C20B C19B 108.9(2) . . ?
C23B C20B C19B 108.6(2) . . ?
C23B C20B C22B 108.1(2) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O3B C23B C20B 117.1(2) . . ?
O4B C23B O3B 125.3(2) . . ?
O4B C23B C20B 117.6(2) . . ?
F1_1 C7_1 C4A 111.6(3) . . ?
F2_1 C7_1 C4A 113.2(3) . . ?
F2_1 C7_1 F1_1 100.2(4) . . ?
F3_1 C7_1 C4A 116.1(3) . . ?
F3_1 C7_1 F1_1 106.2(4) . . ?
F3_1 C7_1 F2_1 108.1(4) . . ?
F1_2 C7_2 C4A 108.8(4) . . ?
F1_2 C7_2 F3_2 99.0(7) . . ?
F2_2 C7_2 C4A 115.4(5) . . ?
F2_2 C7_2 F1_2 118.0(8) . . ?
F2_2 C7_2 F3_2 107.4(8) . . ?
F3_2 C7_2 C4A 106.2(4) . . ?

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
Rh1A O1A C8A O2A 1.7(3) . . . . ?
Rh1A O1A C8A C9A -178.57(16) . . . . ?
Rh1A O2A C8A O1A -1.5(3) 2_546 . . . ?
Rh1A O2A C8A C9A 178.77(16) 2_546 . . . ?
Rh1A O3A C23A O4A -3.3(3) . . . . ?
Rh1A O3A C23A C20A 176.30(16) . . . . ?
Rh1A O4A C23A O3A 3.0(3) 2_546 . . . ?
Rh1A O4A C23A C20A -176.70(16) 2_546 . . . ?
Rh1A N1A C1A C2A 2.9(4) . . . . ?
Rh1A N1A C1A C6A -176.1(2) . . . . ?
O1A C8A C9A C10A 126.1(3) . . . . ?
O1A C8A C9A C11A 4.9(3) . . . . ?
O1A C8A C9A C12A -116.4(2) . . . . ?
O2A C8A C9A C10A -54.1(3) . . . . ?
O2A C8A C9A C11A -175.3(2) . . . . ?
O2A C8A C9A C12A 63.3(3) . . . . ?
N1A C1A C2A C3A -179.6(3) . . . . ?
N1A C1A C6A C5A 179.5(3) . . . . ?
N2A N1A C1A C2A -180.0(3) . . . . ?
N2A N1A C1A C6A 1.0(4) . . . . ?
C1A C2A C3A C4A 0.4(4) . . . . ?
C2A C1A C6A C5A 0.6(4) . . . . ?
C2A C3A C4A C5A -0.3(4) . . . . ?
C2A C3A C4A C7_1 -180.0(3) . . . . ?
C2A C3A C4A C7_2 -180.0(3) . . . . ?
C3A C4A C5A C6A 0.4(4) . . . . ?
C3A C4A C7_1 F1_1 76.6(4) . . . . ?
C3A C4A C7_1 F2_1 -35.6(5) . . . . ?
C3A C4A C7_1 F3_1 -161.5(5) . . . . ?
C3A C4A C7_2 F1_2 -93.5(7) . . . . ?
C3A C4A C7_2 F2_2 41.8(9) . . . . ?
C3A C4A C7_2 F3_2 160.7(6) . . . . ?
C4A C5A C6A C1A -0.5(4) . . . . ?
C5A C4A C7_1 F1_1 -103.0(4) . . . . ?
C5A C4A C7_1 F2_1 144.8(4) . . . . ?
C5A C4A C7_1 F3_1 18.9(6) . . . . ?
C5A C4A C7_2 F1_2 86.9(7) . . . . ?
C5A C4A C7_2 F2_2 -137.8(9) . . . . ?
C5A C4A C7_2 F3_2 -18.9(7) . . . . ?
C6A C1A C2A C3A -0.6(4) . . . . ?
C8A C9A C12A C13A 53.1(3) . . . . ?
C9A C12A C13A C14A 88.6(3) . . . . ?
C9A C12A C13A C18A -91.2(3) . . . . ?
C10A C9A C12A C13A 170.8(2) . . . . ?
C11A C9A C12A C13A -68.0(3) . . . . ?
C12A C13A C14A C15A -179.6(2) . . . . ?
C12A C13A C18A C17A 178.8(2) . . . . ?
C13A C14A C15A C16A 0.0(4) . . . . ?
C14A C13A C18A C17A -1.0(4) . . . . ?
C14A C15A C16A C17A 0.6(4) . . . . ?
C15A C16A C17A C18A -1.3(4) . . . . ?
C15A C16A C17A C19A 177.8(3) . . . . ?
C16A C17A C18A C13A 1.6(4) . . . . ?
C16A C17A C19A C20A -90.8(3) . . . . ?
C17A C19A C20A C21A -168.4(2) . . . . ?
C17A C19A C20A C22A 70.2(3) . . . . ?
C17A C19A C20A C23A -51.3(3) . . . . ?
C18A C13A C14A C15A 0.3(4) . . . . ?
C18A C17A C19A C20A 88.3(3) . . . . ?
C19A C17A C18A C13A -177.6(2) . . . . ?
C19A C20A C23A O3A 116.5(2) . . . . ?
C19A C20A C23A O4A -63.9(3) . . . . ?
C21A C20A C23A O3A -125.8(2) . . . . ?
C21A C20A C23A O4A 53.9(3) . . . . ?
C22A C20A C23A O3A -5.2(3) . . . . ?
C22A C20A C23A O4A 174.4(2) . . . . ?
Rh1B O1B C8B O2B -1.9(3) . . . . ?
Rh1B O1B C8B C9B 178.50(16) . . . . ?
Rh1B O2B C8B O1B 2.3(3) 2_557 . . . ?
Rh1B O2B C8B C9B -178.13(16) 2_557 . . . ?
Rh1B O3B C23B O4B 2.3(3) . . . . ?
Rh1B O3B C23B C20B -177.20(16) . . . . ?
Rh1B O4B C23B O3B -2.7(3) 2_557 . . . ?
Rh1B O4B C23B C20B 176.81(16) 2_557 . . . ?
Rh1B N1B C1B C2B 179.40(19) . . . . ?
Rh1B N1B C1B C6B -0.5(4) . . . . ?
O1B C8B C9B C10B -54.2(3) . . . . ?
O1B C8B C9B C11B -175.2(2) . . . . ?
O1B C8B C9B C12B 63.4(3) . . . . ?
O2B C8B C9B C10B 126.2(2) . . . . ?
O2B C8B C9B C11B 5.1(3) . . . . ?
O2B C8B C9B C12B -116.2(2) . . . . ?
N1B C1B C2B C3B 180.0(3) . . . . ?
N1B C1B C6B C5B -179.4(2) . . . . ?
N2B N1B C1B C2B 2.1(4) . . . . ?
N2B N1B C1B C6B -177.8(3) . . . . ?
C1B C2B C3B C4B -0.4(4) . . . . ?
C2B C1B C6B C5B 0.7(4) . . . . ?
C2B C3B C4B C5B 0.3(4) . . . . ?
C2B C3B C4B C7B 178.7(3) . . . . ?
C3B C4B C5B C6B 0.3(4) . . . . ?
C3B C4B C7B F1B -81.9(4) . . . . ?
C3B C4B C7B F2B 158.1(3) . . . . ?
C3B C4B C7B F3B 36.6(4) . . . . ?
C4B C5B C6B C1B -0.8(4) . . . . ?
C5B C4B C7B F1B 96.6(3) . . . . ?
C5B C4B C7B F2B -23.5(4) . . . . ?
C5B C4B C7B F3B -145.0(3) . . . . ?
C6B C1B C2B C3B -0.1(4) . . . . ?
C7B C4B C5B C6B -178.2(3) . . . . ?
C8B C9B C12B C13B 53.2(3) . . . . ?
C9B C12B C13B C14B 88.4(3) . . . . ?
C9B C12B C13B C18B -91.3(3) . . . . ?
C10B C9B C12B C13B 171.1(2) . . . . ?
C11B C9B C12B C13B -67.9(3) . . . . ?
C12B C13B C14B C15B -178.9(3) . . . . ?
C12B C13B C18B C17B 178.4(2) . . . . ?
C13B C14B C15B C16B -0.5(4) . . . . ?
C14B C13B C18B C17B -1.3(4) . . . . ?
C14B C15B C16B C17B 0.7(4) . . . . ?
C15B C16B C17B C18B -1.2(4) . . . . ?
C15B C16B C17B C19B 178.5(2) . . . . ?
C16B C17B C18B C13B 1.5(4) . . . . ?
C16B C17B C19B C20B -91.3(3) . . . . ?
C17B C19B C20B C21B 70.7(3) . . . . ?
C17B C19B C20B C22B -167.8(2) . . . . ?
C17B C19B C20B C23B -50.3(3) . . . . ?
C18B C13B C14B C15B 0.8(4) . . . . ?
C18B C17B C19B C20B 88.4(3) . . . . ?
C19B C17B C18B C13B -178.2(2) . . . . ?
C19B C20B C23B O3B -64.5(3) . . . . ?
C19B C20B C23B O4B 115.9(2) . . . . ?
C21B C20B C23B O3B 174.2(2) . . . . ?
C21B C20B C23B O4B -5.4(3) . . . . ?
C22B C20B C23B O3B 53.5(3) . . . . ?
C22B C20B C23B O4B -126.0(2) . . . . ?
C7_1 C4A C5A C6A 180.0(3) . . . . ?
C7_2 C4A C5A C6A 180.0(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 0.389 0.284 0.754 140.1 43.7 ?
2 0.003 0.716 0.246 140.1 44.1 ?

_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 2.097
_oxdiff_exptl_absorpt_empirical_full_min 0.700
