# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

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

data_Rh-4-Br-01-MT-UW-100K
_database_code_depnum_ccdc_archive 'CCDC 2428057'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-03-01 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H9 Br N O3 Rh'
_chemical_formula_sum            'C15 H9 Br N O3 Rh'
_chemical_formula_weight         434.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H9 N1 O3 Rh1 Br1'
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'
Br Br -0.6763 1.2805 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.87344(12)
_cell_length_b                   15.20205(18)
_cell_length_c                   10.89072(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.9900(14)
_cell_angle_gamma                90
_cell_volume                     1412.26(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11461
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6960
_cell_measurement_theta_min      5.0990
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    13.182
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 1 0.0418
0 2 -1 0.0563
-1 -2 -1 0.0364
2 0 -1 0.0336
2 0 1 0.0412
-2 0 2 0.0080
-1 0 -1 0.0393
1 0 -1 0.0313
1 2 0 0.0504
1 -1 -2 0.0425
1 2 2 0.0276

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -2.0000 1.0000 0.0032 -0.0938 0.2322
-0.0000 2.0000 -1.0000 -0.0032 0.0938 -0.2322
-1.0000 -2.0000 -1.0000 0.0162 0.2857 0.1675
2.0000 0.0000 -1.0000 -0.3223 -0.1170 -0.0733
2.0000 0.0000 1.0000 -0.2038 -0.3738 0.0078
-2.0000 0.4000 2.0000 0.3928 -0.0183 0.0756
-1.0000 -0.0000 -1.0000 0.0723 0.2511 -0.0242
1.0000 0.0000 -1.0000 -0.1908 0.0057 -0.0569
1.0000 2.0000 0.0000 -0.0755 -0.1573 -0.2081
1.0000 -0.8000 -2.0000 -0.2724 0.1479 -0.0208
1.0000 2.0000 2.0000 0.0430 -0.4141 -0.1269

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15034
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         5.130
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -12.00   1.00    1.00    --  -42.93 125.00-120.00   83
  2  ω     12.00  87.00   1.00    1.00    --   42.93  77.00  30.00   75
  3  ω     21.00 114.00   1.00    1.00    --   42.93  38.00 -60.00   93
  4  ω      6.00  73.00   1.00    1.00    --   42.93 -77.00 120.00   67
  5  ω     56.00 112.00   1.00    2.00    --  109.50-125.00-150.00   56
  6  ω     82.00 158.00   1.00    2.00    --  109.50  61.00  60.00   76
  7  ω     40.00 135.00   1.00    2.00    --  109.50 -55.00 106.94   95
  8  ω     86.00 158.00   1.00    2.00    --  109.50  45.00-180.00   72
  9  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 -23.96   76
 10  ω     86.00 158.00   1.00    2.00    --  109.50  30.00  30.00   72
 11  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 150.00   72
 12  ω     68.00 158.00   1.00    2.00    --  109.50  17.00-121.03   90
 13  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00-180.00   97
 14  ω     56.00 112.00   1.00    2.00    --  109.50-125.00  60.00   56
 15  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -60.00   56
 16  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 -90.00   72
 17  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 149.71   76
 18  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -30.00   56
 19  ω     87.00 158.00   1.00    2.00    --  109.50  42.00 -61.26   71
 20  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00 -60.00   97
 21  ω     76.00 104.00   1.00    2.00    --  109.50-125.00-120.00   28
 22  ω     84.00 111.00   1.00    2.00    --  109.50-125.00 -90.00   27
 23  ω     87.00 118.00   1.00    2.00    --  109.50 -85.00  89.91   31
 24  ω     36.00  61.00   1.00    2.00    --  109.50 -85.00  89.91   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1315206000
_diffrn_orient_matrix_UB_12      0.0280170000
_diffrn_orient_matrix_UB_13      0.0592546000
_diffrn_orient_matrix_UB_21      -0.1226992000
_diffrn_orient_matrix_UB_22      -0.0173016000
_diffrn_orient_matrix_UB_23      -0.1283909000
_diffrn_orient_matrix_UB_31      -0.0163794000
_diffrn_orient_matrix_UB_32      -0.0958360000
_diffrn_orient_matrix_UB_33      0.0405650000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2741
_reflns_number_total             2883
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (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    ?
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0185
_refine_ls_restrained_S_all      1.051
_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)+(0.0247P)²+1.4277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C4(H4), C11(H11), C14(H14), C12(H12), C7(H7), C5(H5), C6(H6)
;
_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 0.48144(2) 0.46584(2) 0.64218(2) 0.01255(6) Uani 1 1 d . . . . .
Br1 Br 1.32233(2) 0.55754(2) 0.94787(2) 0.01738(7) Uani 1 1 d . . . . .
O3 O 0.28848(18) 0.54144(10) 0.58061(15) 0.0158(3) Uani 1 1 d . . . . .
O2 O 0.2941(2) 0.30845(11) 0.52334(17) 0.0249(4) Uani 1 1 d . . . . .
N1 N 0.6121(2) 0.57599(12) 0.72045(17) 0.0133(3) Uani 1 1 d . . . . .
C8 C 0.3914(2) 0.68035(14) 0.6743(2) 0.0142(4) Uani 1 1 d . . . . .
C9 C 0.5509(2) 0.65298(14) 0.7258(2) 0.0144(4) Uani 1 1 d . . . . .
H9 H 0.620512 0.696590 0.769211 0.017 Uiso 1 1 calc R U . . .
O1 O 0.7332(2) 0.33482(12) 0.74680(19) 0.0303(4) Uani 1 1 d . . . . .
C3 C 0.2703(2) 0.62485(14) 0.6023(2) 0.0139(4) Uani 1 1 d . . . . .
C13 C 1.1015(2) 0.56366(14) 0.8781(2) 0.0150(4) Uani 1 1 d . . . . .
C15 C 0.8720(3) 0.52869(14) 0.7095(2) 0.0150(4) Uani 1 1 d . . . . .
H15 H 0.824835 0.502916 0.629706 0.018 Uiso 1 1 calc R U . . .
C4 C 0.1196(3) 0.66213(15) 0.5516(2) 0.0177(4) Uani 1 1 d . . . . .
H4 H 0.038750 0.627160 0.500977 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8497(3) 0.60931(15) 0.8947(2) 0.0163(4) Uani 1 1 d . . . . .
H11 H 0.787363 0.637523 0.940041 0.020 Uiso 1 1 calc R U . . .
C14 C 1.0344(3) 0.52463(14) 0.7609(2) 0.0151(4) Uani 1 1 d . . . . .
H14 H 1.097309 0.495853 0.716592 0.018 Uiso 1 1 calc R U . . .
C12 C 1.0118(3) 0.60592(15) 0.9459(2) 0.0164(4) Uani 1 1 d . . . . .
H12 H 1.059615 0.631961 1.025414 0.020 Uiso 1 1 calc R U . . .
C10 C 0.7796(2) 0.57103(14) 0.7766(2) 0.0137(4) Uani 1 1 d . . . . .
C7 C 0.3563(3) 0.76914(15) 0.6952(2) 0.0172(4) Uani 1 1 d . . . . .
H7 H 0.436482 0.805795 0.742990 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3612(3) 0.36806(16) 0.5683(2) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.6410(3) 0.38702(15) 0.7061(2) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.0891(3) 0.74811(16) 0.5746(2) 0.0195(4) Uani 1 1 d . . . . .
H5 H -0.012629 0.770659 0.541278 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2082(3) 0.80299(15) 0.6476(2) 0.0188(4) Uani 1 1 d . . . . .
H6 H 0.186754 0.861805 0.663390 0.023 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 O3 2.0172(15) . ?
Rh1 N1 2.0810(18) . ?
Rh1 C2 1.877(2) . ?
Rh1 C1 1.839(2) . ?
Br1 C13 1.899(2) . ?
O3 C3 1.308(3) . ?
O2 C2 1.120(3) . ?
N1 C9 1.298(3) . ?
N1 C10 1.445(3) . ?
C8 C9 1.433(3) . ?
C8 C3 1.420(3) . ?
C8 C7 1.418(3) . ?
C9 H9 0.9400 . ?
O1 C1 1.139(3) . ?
C3 C4 1.416(3) . ?
C13 C14 1.385(3) . ?
C13 C12 1.384(3) . ?
C15 H15 0.9400 . ?
C15 C14 1.396(3) . ?
C15 C10 1.396(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.372(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.394(3) . ?
C11 C10 1.393(3) . ?
C14 H14 0.9400 . ?
C12 H12 0.9400 . ?
C7 H7 0.9400 . ?
C7 C6 1.373(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.408(3) . ?
C6 H6 0.9400 . ?

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
O3 Rh1 N1 90.23(7) . . ?
C2 Rh1 O3 88.77(8) . . ?
C2 Rh1 N1 178.67(8) . . ?
C1 Rh1 O3 172.51(9) . . ?
C1 Rh1 N1 94.89(8) . . ?
C1 Rh1 C2 86.19(9) . . ?
C3 O3 Rh1 128.90(14) . . ?
C9 N1 Rh1 123.43(15) . . ?
C9 N1 C10 114.98(18) . . ?
C10 N1 Rh1 121.57(14) . . ?
C3 C8 C9 124.0(2) . . ?
C7 C8 C9 116.8(2) . . ?
C7 C8 C3 119.2(2) . . ?
N1 C9 C8 128.6(2) . . ?
N1 C9 H9 115.7 . . ?
C8 C9 H9 115.7 . . ?
O3 C3 C8 124.27(19) . . ?
O3 C3 C4 117.9(2) . . ?
C4 C3 C8 117.8(2) . . ?
C14 C13 Br1 118.79(16) . . ?
C12 C13 Br1 119.40(17) . . ?
C12 C13 C14 121.8(2) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.0(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 H4 119.2 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C15 C10 N1 119.11(19) . . ?
C11 C10 N1 120.94(19) . . ?
C11 C10 C15 119.9(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.7(2) . . ?
C6 C7 H7 119.1 . . ?
O2 C2 Rh1 177.5(2) . . ?
O1 C1 Rh1 175.9(2) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?

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 O3 C3 C8 1.9(3) . . . . ?
Rh1 O3 C3 C4 -177.60(14) . . . . ?
Rh1 N1 C9 C8 -4.8(3) . . . . ?
Rh1 N1 C10 C15 48.0(2) . . . . ?
Rh1 N1 C10 C11 -133.38(18) . . . . ?
Br1 C13 C14 C15 179.76(16) . . . . ?
Br1 C13 C12 C11 -179.32(17) . . . . ?
O3 C3 C4 C5 177.2(2) . . . . ?
C8 C3 C4 C5 -2.4(3) . . . . ?
C8 C7 C6 C5 -0.9(3) . . . . ?
C9 N1 C10 C15 -133.6(2) . . . . ?
C9 N1 C10 C11 45.0(3) . . . . ?
C9 C8 C3 O3 3.8(3) . . . . ?
C9 C8 C3 C4 -176.73(19) . . . . ?
C9 C8 C7 C6 178.4(2) . . . . ?
C3 C8 C9 N1 -2.0(4) . . . . ?
C3 C8 C7 C6 -0.1(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C14 C13 C12 C11 -0.1(3) . . . . ?
C14 C15 C10 N1 178.77(19) . . . . ?
C14 C15 C10 C11 0.1(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C12 C11 C10 N1 -178.3(2) . . . . ?
C12 C11 C10 C15 0.3(3) . . . . ?
C10 N1 C9 C8 176.9(2) . . . . ?
C10 C15 C14 C13 -0.5(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C7 C8 C9 N1 179.5(2) . . . . ?
C7 C8 C3 O3 -177.80(19) . . . . ?
C7 C8 C3 C4 1.7(3) . . . . ?

_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 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rh-4-Br-01-MT-UW-300K
_database_code_depnum_ccdc_archive 'CCDC 2428060'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-03-01 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H9 Br N O3 Rh'
_chemical_formula_sum            'C15 H9 Br N O3 Rh'
_chemical_formula_weight         434.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H9 N1 O3 Rh1 Br1'
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'
Br Br -0.6763 1.2805 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.90589(14)
_cell_length_b                   15.2854(2)
_cell_length_c                   11.1592(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.2955(18)
_cell_angle_gamma                90
_cell_volume                     1458.07(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9030
_cell_measurement_temperature    300.02(10)
_cell_measurement_theta_max      75.8120
_cell_measurement_theta_min      5.0080
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    12.767
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.0483
-1 2 -1 0.0251
1 0 -1 0.0176
-1 0 1 0.0227
1 0 1 0.0427
2 -2 1 0.0360
-1 0 -1 0.0387
-1 -1 2 0.0240
0 -1 0 0.0520
0 1 0 0.0468
-2 -1 2 0.0297

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -2.0000 -1.0000 0.0049 -0.0908 0.2303
-1.0000 2.0000 -1.0000 -0.0154 -0.2835 -0.1665
1.0000 0.0000 -1.0000 0.1889 -0.0004 0.0541
-1.0000 -0.0000 1.0000 -0.1889 0.0004 -0.0541
1.0000 0.1000 1.0000 0.0727 0.2477 -0.0341
2.0000 -2.0000 1.0000 0.1448 0.4080 0.1813
-1.0000 0.0000 -1.0000 -0.0700 -0.2494 0.0245
-1.0000 -1.0000 2.0000 -0.2757 0.1424 0.0021
0.0000 -1.0000 -0.0000 -0.0273 0.0171 0.0955
-0.0000 1.0000 0.0000 0.0273 -0.0171 -0.0955
-2.0000 -1.0000 2.0000 -0.4052 0.0179 -0.0127

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15532
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.483
_diffrn_reflns_theta_min         5.042
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -12.00   1.00    1.00    --  -42.93 125.00-120.00   83
  2  ω     12.00  87.00   1.00    1.00    --   42.93  77.00  30.00   75
  3  ω     21.00 114.00   1.00    1.00    --   42.93  38.00 -60.00   93
  4  ω      6.00  73.00   1.00    1.00    --   42.93 -77.00 120.00   67
  5  ω     56.00 112.00   1.00    2.00    --  109.50-125.00-150.00   56
  6  ω     82.00 158.00   1.00    2.00    --  109.50  61.00  60.00   76
  7  ω     40.00 135.00   1.00    2.00    --  109.50 -55.00 106.94   95
  8  ω     86.00 158.00   1.00    2.00    --  109.50  45.00-180.00   72
  9  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 -23.96   76
 10  ω     86.00 158.00   1.00    2.00    --  109.50  30.00  30.00   72
 11  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 150.00   72
 12  ω     68.00 158.00   1.00    2.00    --  109.50  17.00-121.03   90
 13  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00-180.00   97
 14  ω     56.00 112.00   1.00    2.00    --  109.50-125.00  60.00   56
 15  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -60.00   56
 16  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 -90.00   72
 17  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 149.71   76
 18  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -30.00   56
 19  ω     87.00 158.00   1.00    2.00    --  109.50  42.00 -61.26   71
 20  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00 -60.00   97
 21  ω     76.00 104.00   1.00    2.00    --  109.50-125.00-120.00   28
 22  ω     84.00 111.00   1.00    2.00    --  109.50-125.00 -90.00   27
 23  ω     87.00 118.00   1.00    2.00    --  109.50 -85.00  89.91   31
 24  ω     36.00  61.00   1.00    2.00    --  109.50 -85.00  89.91   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1294585000
_diffrn_orient_matrix_UB_12      0.0273031000
_diffrn_orient_matrix_UB_13      -0.0594686000
_diffrn_orient_matrix_UB_21      0.1244991000
_diffrn_orient_matrix_UB_22      -0.0170580000
_diffrn_orient_matrix_UB_23      0.1249134000
_diffrn_orient_matrix_UB_31      0.0147767000
_diffrn_orient_matrix_UB_32      -0.0955127000
_diffrn_orient_matrix_UB_33      -0.0393214000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2669
_reflns_number_total             2974
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (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    ?
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.089
_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)+(0.0294P)²+0.9444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C4(H4), C11(H11), C14(H14), C12(H12), C7(H7), C5(H5), C6(H6)
;
_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 0.48211(2) 0.46619(2) 0.64339(2) 0.03627(8) Uani 1 1 d . . . . .
Br1 Br 1.31999(4) 0.55810(3) 0.94417(4) 0.05559(11) Uani 1 1 d . . . . .
O3 O 0.2907(2) 0.54137(14) 0.5796(2) 0.0433(5) Uani 1 1 d . . . . .
O2 O 0.2951(4) 0.30976(19) 0.5303(3) 0.0757(8) Uani 1 1 d . . . . .
N1 N 0.6120(3) 0.57618(16) 0.7178(2) 0.0367(5) Uani 1 1 d . . . . .
C8 C 0.3923(3) 0.6795(2) 0.6696(3) 0.0387(6) Uani 1 1 d . . . . .
C9 C 0.5515(3) 0.6525(2) 0.7211(3) 0.0393(6) Uani 1 1 d . . . . .
H9 H 0.621005 0.696214 0.762819 0.047 Uiso 1 1 calc R U . . .
O1 O 0.7314(4) 0.3369(2) 0.7488(4) 0.0873(11) Uani 1 1 d . . . . .
C3 C 0.2722(3) 0.6242(2) 0.5990(3) 0.0380(6) Uani 1 1 d . . . . .
C13 C 1.0999(3) 0.5639(2) 0.8749(3) 0.0404(6) Uani 1 1 d . . . . .
C15 C 0.8720(3) 0.5300(2) 0.7087(3) 0.0405(6) Uani 1 1 d . . . . .
H15 H 0.825328 0.504888 0.630212 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1228(4) 0.6610(2) 0.5489(3) 0.0503(8) Uani 1 1 d . . . . .
H4 H 0.042171 0.625940 0.499653 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8483(4) 0.6080(2) 0.8896(3) 0.0434(7) Uani 1 1 d . . . . .
H11 H 0.785712 0.635317 0.933796 0.052 Uiso 1 1 calc R U . . .
C14 C 1.0335(3) 0.5262(2) 0.7602(3) 0.0423(6) Uani 1 1 d . . . . .
H14 H 1.096632 0.498161 0.716986 0.051 Uiso 1 1 calc R U . . .
C12 C 1.0101(4) 0.6046(2) 0.9410(3) 0.0467(7) Uani 1 1 d . . . . .
H12 H 1.057271 0.629615 1.019516 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7796(3) 0.57139(19) 0.7742(3) 0.0365(6) Uani 1 1 d . . . . .
C7 C 0.3564(4) 0.7678(2) 0.6888(3) 0.0485(7) Uani 1 1 d . . . . .
H7 H 0.436138 0.804520 0.735581 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3620(4) 0.3683(2) 0.5730(3) 0.0475(7) Uani 1 1 d . . . . .
C1 C 0.6406(4) 0.3877(2) 0.7079(4) 0.0523(8) Uani 1 1 d . . . . .
C5 C 0.0916(4) 0.7461(2) 0.5697(4) 0.0566(9) Uani 1 1 d . . . . .
H5 H -0.009952 0.768277 0.535842 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2096(5) 0.8011(2) 0.6413(4) 0.0559(9) Uani 1 1 d . . . . .
H6 H 0.187753 0.859627 0.656081 0.067 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 O3 2.013(2) . ?
Rh1 N1 2.077(2) . ?
Rh1 C2 1.879(3) . ?
Rh1 C1 1.838(3) . ?
Br1 C13 1.897(3) . ?
O3 C3 1.303(4) . ?
O2 C2 1.106(4) . ?
N1 C9 1.290(4) . ?
N1 C10 1.450(3) . ?
C8 C9 1.433(4) . ?
C8 C3 1.415(4) . ?
C8 C7 1.418(4) . ?
C9 H9 0.9400 . ?
O1 C1 1.122(4) . ?
C3 C4 1.409(4) . ?
C13 C14 1.377(5) . ?
C13 C12 1.379(5) . ?
C15 H15 0.9400 . ?
C15 C14 1.393(4) . ?
C15 C10 1.396(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.363(5) . ?
C11 H11 0.9400 . ?
C11 C12 1.395(4) . ?
C11 C10 1.379(4) . ?
C14 H14 0.9400 . ?
C12 H12 0.9400 . ?
C7 H7 0.9400 . ?
C7 C6 1.364(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.406(6) . ?
C6 H6 0.9400 . ?

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
O3 Rh1 N1 90.05(9) . . ?
C2 Rh1 O3 88.88(12) . . ?
C2 Rh1 N1 178.68(12) . . ?
C1 Rh1 O3 172.75(14) . . ?
C1 Rh1 N1 95.23(12) . . ?
C1 Rh1 C2 85.90(14) . . ?
C3 O3 Rh1 129.02(19) . . ?
C9 N1 Rh1 123.59(19) . . ?
C9 N1 C10 114.9(2) . . ?
C10 N1 Rh1 121.52(19) . . ?
C3 C8 C9 124.0(3) . . ?
C3 C8 C7 119.0(3) . . ?
C7 C8 C9 116.9(3) . . ?
N1 C9 C8 128.5(3) . . ?
N1 C9 H9 115.8 . . ?
C8 C9 H9 115.8 . . ?
O3 C3 C8 124.2(3) . . ?
O3 C3 C4 118.1(3) . . ?
C4 C3 C8 117.7(3) . . ?
C14 C13 Br1 119.0(2) . . ?
C14 C13 C12 121.6(3) . . ?
C12 C13 Br1 119.4(2) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C10 119.7(3) . . ?
C10 C15 H15 120.1 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4 119.0 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C15 C10 N1 118.8(3) . . ?
C11 C10 N1 121.2(3) . . ?
C11 C10 C15 120.0(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 C8 121.9(3) . . ?
C6 C7 H7 119.0 . . ?
O2 C2 Rh1 177.8(3) . . ?
O1 C1 Rh1 176.2(4) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O3 C3 C8 2.1(4) . . . . ?
Rh1 O3 C3 C4 -176.6(2) . . . . ?
Rh1 N1 C9 C8 -4.7(5) . . . . ?
Rh1 N1 C10 C15 49.7(3) . . . . ?
Rh1 N1 C10 C11 -131.3(3) . . . . ?
Br1 C13 C14 C15 179.9(2) . . . . ?
Br1 C13 C12 C11 -179.6(3) . . . . ?
O3 C3 C4 C5 176.9(3) . . . . ?
C8 C3 C4 C5 -1.9(5) . . . . ?
C8 C7 C6 C5 -1.0(6) . . . . ?
C9 N1 C10 C15 -132.2(3) . . . . ?
C9 N1 C10 C11 46.7(4) . . . . ?
C9 C8 C3 O3 4.5(5) . . . . ?
C9 C8 C3 C4 -176.8(3) . . . . ?
C9 C8 C7 C6 178.3(3) . . . . ?
C3 C8 C9 N1 -2.9(5) . . . . ?
C3 C8 C7 C6 0.0(5) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C14 C13 C12 C11 -0.4(5) . . . . ?
C14 C15 C10 N1 178.8(3) . . . . ?
C14 C15 C10 C11 -0.2(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C12 C11 C10 N1 -178.4(3) . . . . ?
C12 C11 C10 C15 0.5(5) . . . . ?
C10 N1 C9 C8 177.3(3) . . . . ?
C10 C15 C14 C13 -0.4(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C7 C8 C9 N1 178.9(3) . . . . ?
C7 C8 C3 O3 -177.4(3) . . . . ?
C7 C8 C3 C4 1.4(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 1.184
_oxdiff_exptl_absorpt_empirical_full_min 0.887
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rh-4-Br-01-MT-UW-180K
_database_code_depnum_ccdc_archive 'CCDC 2428062'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-03-01 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H9 Br N O3 Rh'
_chemical_formula_sum            'C15 H9 Br N O3 Rh'
_chemical_formula_weight         434.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H9 N1 O3 Rh1 Br1'
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'
Br Br -0.6763 1.2805 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.88455(13)
_cell_length_b                   15.2313(2)
_cell_length_c                   10.98317(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.0902(16)
_cell_angle_gamma                90
_cell_volume                     1428.06(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10912
_cell_measurement_temperature    179.98(10)
_cell_measurement_theta_max      75.9200
_cell_measurement_theta_min      5.0620
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.304
_exptl_absorpt_coefficient_mu    13.036
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 2 0.0348
0 -2 -1 0.0530
0 2 1 0.0603
-2 0 1 0.0287
1 -2 0 0.0402
-1 2 0 0.0405
-1 2 -2 0.0291
-1 -1 2 0.0355
1 0 -1 0.0016
1 2 -1 0.0229
0 -2 1 0.0487

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 -1.0000 2.0000 0.1152 0.5184 0.0473
0.0000 -2.0000 -1.0000 0.0035 -0.0927 0.2315
-0.0000 2.0000 1.0000 -0.0035 0.0927 -0.2315
-2.0000 -0.0000 1.0000 -0.3209 -0.1194 -0.0721
1.0000 -2.0000 0.0000 0.0750 0.1578 0.2073
-1.0000 2.0000 -0.0000 -0.0750 -0.1578 -0.2073
-1.0000 2.0000 -2.0000 0.0435 -0.4123 -0.1269
-1.0000 -1.0000 2.0000 -0.2772 0.1484 -0.0007
1.0000 0.2000 -1.0000 0.1956 -0.0074 0.0370
1.0000 2.0000 -1.0000 0.2459 -0.0385 -0.1352
-0.0000 -2.0000 1.0000 -0.1150 0.1618 0.1511

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         5.099
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -12.00   1.00    1.00    --  -42.93 125.00-120.00   83
  2  ω     12.00  87.00   1.00    1.00    --   42.93  77.00  30.00   75
  3  ω     21.00 114.00   1.00    1.00    --   42.93  38.00 -60.00   93
  4  ω      6.00  73.00   1.00    1.00    --   42.93 -77.00 120.00   67
  5  ω     56.00 112.00   1.00    2.00    --  109.50-125.00-150.00   56
  6  ω     82.00 158.00   1.00    2.00    --  109.50  61.00  60.00   76
  7  ω     40.00 135.00   1.00    2.00    --  109.50 -55.00 106.94   95
  8  ω     86.00 158.00   1.00    2.00    --  109.50  45.00-180.00   72
  9  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 -23.96   76
 10  ω     86.00 158.00   1.00    2.00    --  109.50  30.00  30.00   72
 11  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 150.00   72
 12  ω     68.00 158.00   1.00    2.00    --  109.50  17.00-121.03   90
 13  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00-180.00   97
 14  ω     56.00 112.00   1.00    2.00    --  109.50-125.00  60.00   56
 15  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -60.00   56
 16  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 -90.00   72
 17  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 149.71   76
 18  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -30.00   56
 19  ω     87.00 158.00   1.00    2.00    --  109.50  42.00 -61.26   71
 20  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00 -60.00   97
 21  ω     76.00 104.00   1.00    2.00    --  109.50-125.00-120.00   28
 22  ω     84.00 111.00   1.00    2.00    --  109.50-125.00 -90.00   27
 23  ω     87.00 118.00   1.00    2.00    --  109.50 -85.00  89.91   31
 24  ω     36.00  61.00   1.00    2.00    --  109.50 -85.00  89.91   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1308139000
_diffrn_orient_matrix_UB_12      0.0278948000
_diffrn_orient_matrix_UB_13      -0.0592513000
_diffrn_orient_matrix_UB_21      0.1233075000
_diffrn_orient_matrix_UB_22      -0.0172607000
_diffrn_orient_matrix_UB_23      0.1272436000
_diffrn_orient_matrix_UB_31      0.0159757000
_diffrn_orient_matrix_UB_32      -0.0956533000
_diffrn_orient_matrix_UB_33      -0.0401767000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2726
_reflns_number_total             2912
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (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    ?
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.061
_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)+(0.0260P)²+1.2912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0522
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C4(H4), C11(H11), C14(H14), C12(H12), C7(H7), C5(H5), C6(H6)
;
_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 0.48168(2) 0.46597(2) 0.64266(2) 0.02056(6) Uani 1 1 d . . . . .
Br1 Br 1.32142(3) 0.55780(2) 0.94653(3) 0.03057(8) Uani 1 1 d . . . . .
O3 O 0.2891(2) 0.54142(11) 0.58006(17) 0.0254(3) Uani 1 1 d . . . . .
O2 O 0.2942(3) 0.30899(14) 0.5260(2) 0.0423(5) Uani 1 1 d . . . . .
N1 N 0.6123(2) 0.57595(13) 0.71957(18) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.3918(3) 0.68003(16) 0.6728(2) 0.0226(4) Uani 1 1 d . . . . .
C9 C 0.5513(3) 0.65309(16) 0.7241(2) 0.0227(4) Uani 1 1 d . . . . .
H9 H 0.620900 0.696827 0.766493 0.027 Uiso 1 1 calc R U . . .
O1 O 0.7327(3) 0.33565(15) 0.7474(3) 0.0504(6) Uani 1 1 d . . . . .
C3 C 0.2707(3) 0.62456(16) 0.6010(2) 0.0219(4) Uani 1 1 d . . . . .
C13 C 1.1008(3) 0.56397(16) 0.8769(2) 0.0229(5) Uani 1 1 d . . . . .
C15 C 0.8722(3) 0.52934(16) 0.7094(2) 0.0239(5) Uani 1 1 d . . . . .
H15 H 0.825293 0.503793 0.629999 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1207(3) 0.66167(18) 0.5507(3) 0.0294(5) Uani 1 1 d . . . . .
H4 H 0.039884 0.626710 0.500522 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8492(3) 0.60869(17) 0.8929(2) 0.0258(5) Uani 1 1 d . . . . .
H11 H 0.786691 0.636470 0.937949 0.031 Uiso 1 1 calc R U . . .
C14 C 1.0341(3) 0.52530(16) 0.7605(2) 0.0241(5) Uani 1 1 d . . . . .
H14 H 1.096952 0.496742 0.716567 0.029 Uiso 1 1 calc R U . . .
C12 C 1.0111(3) 0.60539(17) 0.9442(2) 0.0265(5) Uani 1 1 d . . . . .
H12 H 1.058579 0.630958 1.023491 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7795(3) 0.57113(15) 0.7755(2) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.3562(3) 0.76865(17) 0.6929(2) 0.0280(5) Uani 1 1 d . . . . .
H7 H 0.436254 0.805387 0.740161 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3615(3) 0.36807(18) 0.5701(2) 0.0279(5) Uani 1 1 d . . . . .
C1 C 0.6411(3) 0.38726(17) 0.7068(3) 0.0307(5) Uani 1 1 d . . . . .
C5 C 0.0901(3) 0.74736(18) 0.5731(3) 0.0332(6) Uani 1 1 d . . . . .
H5 H -0.011587 0.769757 0.539645 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2085(3) 0.80226(17) 0.6453(3) 0.0314(5) Uani 1 1 d . . . . .
H6 H 0.186832 0.860966 0.660775 0.038 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 O3 2.0171(17) . ?
Rh1 N1 2.079(2) . ?
Rh1 C2 1.878(3) . ?
Rh1 C1 1.841(3) . ?
Br1 C13 1.899(2) . ?
O3 C3 1.305(3) . ?
O2 C2 1.114(3) . ?
N1 C9 1.301(3) . ?
N1 C10 1.444(3) . ?
C8 C9 1.433(3) . ?
C8 C3 1.422(3) . ?
C8 C7 1.417(3) . ?
C9 H9 0.9400 . ?
O1 C1 1.130(3) . ?
C3 C4 1.412(3) . ?
C13 C14 1.383(3) . ?
C13 C12 1.381(4) . ?
C15 H15 0.9400 . ?
C15 C14 1.393(3) . ?
C15 C10 1.394(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.369(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.393(3) . ?
C11 C10 1.390(3) . ?
C14 H14 0.9400 . ?
C12 H12 0.9400 . ?
C7 H7 0.9400 . ?
C7 C6 1.370(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.405(4) . ?
C6 H6 0.9400 . ?

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
O3 Rh1 N1 90.26(7) . . ?
C2 Rh1 O3 88.79(9) . . ?
C2 Rh1 N1 178.76(10) . . ?
C1 Rh1 O3 172.65(10) . . ?
C1 Rh1 N1 94.91(10) . . ?
C1 Rh1 C2 86.10(11) . . ?
C3 O3 Rh1 128.93(15) . . ?
C9 N1 Rh1 123.50(16) . . ?
C9 N1 C10 114.8(2) . . ?
C10 N1 Rh1 121.64(15) . . ?
C3 C8 C9 124.2(2) . . ?
C7 C8 C9 116.8(2) . . ?
C7 C8 C3 119.0(2) . . ?
N1 C9 C8 128.4(2) . . ?
N1 C9 H9 115.8 . . ?
C8 C9 H9 115.8 . . ?
O3 C3 C8 124.2(2) . . ?
O3 C3 C4 118.1(2) . . ?
C4 C3 C8 117.8(2) . . ?
C14 C13 Br1 118.79(18) . . ?
C12 C13 Br1 119.41(18) . . ?
C12 C13 C14 121.8(2) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C10 120.2(2) . . ?
C10 C15 H15 119.9 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(2) . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C15 C10 N1 119.2(2) . . ?
C11 C10 N1 121.0(2) . . ?
C11 C10 C15 119.8(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.8(2) . . ?
C6 C7 H7 119.1 . . ?
O2 C2 Rh1 177.8(2) . . ?
O1 C1 Rh1 176.0(3) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 118.8(2) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?

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 O3 C3 C8 2.0(3) . . . . ?
Rh1 O3 C3 C4 -177.14(17) . . . . ?
Rh1 N1 C9 C8 -4.4(3) . . . . ?
Rh1 N1 C10 C15 48.5(3) . . . . ?
Rh1 N1 C10 C11 -132.5(2) . . . . ?
Br1 C13 C14 C15 179.70(18) . . . . ?
Br1 C13 C12 C11 -179.28(19) . . . . ?
O3 C3 C4 C5 177.1(2) . . . . ?
C8 C3 C4 C5 -2.1(4) . . . . ?
C8 C7 C6 C5 -1.0(4) . . . . ?
C9 N1 C10 C15 -133.0(2) . . . . ?
C9 N1 C10 C11 46.0(3) . . . . ?
C9 C8 C3 O3 4.3(4) . . . . ?
C9 C8 C3 C4 -176.6(2) . . . . ?
C9 C8 C7 C6 178.3(2) . . . . ?
C3 C8 C9 N1 -2.8(4) . . . . ?
C3 C8 C7 C6 0.2(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C14 C13 C12 C11 -0.4(4) . . . . ?
C14 C15 C10 N1 178.8(2) . . . . ?
C14 C15 C10 C11 -0.1(4) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C12 C11 C10 N1 -178.4(2) . . . . ?
C12 C11 C10 C15 0.5(4) . . . . ?
C10 N1 C9 C8 177.1(2) . . . . ?
C10 C15 C14 C13 -0.6(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C7 C8 C9 N1 179.2(2) . . . . ?
C7 C8 C3 O3 -177.7(2) . . . . ?
C7 C8 C3 C4 1.4(3) . . . . ?

_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 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.774
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rh-4-Br-01-MT-UW-200K
_database_code_depnum_ccdc_archive 'CCDC 2428058'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-03-01 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H9 Br N O3 Rh'
_chemical_formula_sum            'C15 H9 Br N O3 Rh'
_chemical_formula_weight         434.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H9 N1 O3 Rh1 Br1'
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'
Br Br -0.6763 1.2805 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.88755(13)
_cell_length_b                   15.2396(2)
_cell_length_c                   11.00916(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.1173(16)
_cell_angle_gamma                90
_cell_volume                     1432.50(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10710
_cell_measurement_temperature    199.97(10)
_cell_measurement_theta_max      75.7980
_cell_measurement_theta_min      5.0530
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.305
_exptl_absorpt_coefficient_mu    12.995
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.0532
0 2 1 0.0512
-1 0 1 0.0281
1 0 -1 0.0103
-1 -1 0 0.0501
-2 2 1 0.0444
2 1 1 0.0491
0 -1 0 0.0520
1 -2 1 0.0406
1 -2 2 0.0378
-1 2 -2 0.0338

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -2.0000 -1.0000 0.0037 -0.0925 0.2313
0.0000 2.0000 1.0000 -0.0037 0.0925 -0.2313
-1.0000 0.0000 1.0000 -0.1899 0.0037 -0.0557
1.0000 -0.0000 -1.0000 0.1899 -0.0037 0.0557
-1.0000 -1.0000 0.0000 -0.1585 -0.1061 0.0799
-2.0000 2.0000 1.0000 -0.2652 -0.1541 -0.2628
2.0000 1.0000 1.0000 0.2301 0.3564 -0.1041
0.0000 -1.0000 -0.0000 -0.0277 0.0172 0.0957
1.0000 -2.0000 1.0000 0.0161 0.2848 0.1672
1.0000 -2.0000 2.0000 -0.0430 0.4118 0.1272
-1.0000 2.0000 -2.0000 0.0430 -0.4118 -0.1272

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15217
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_min         5.090
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -12.00   1.00    1.00    --  -42.93 125.00-120.00   83
  2  ω     12.00  87.00   1.00    1.00    --   42.93  77.00  30.00   75
  3  ω     21.00 114.00   1.00    1.00    --   42.93  38.00 -60.00   93
  4  ω      6.00  73.00   1.00    1.00    --   42.93 -77.00 120.00   67
  5  ω     56.00 112.00   1.00    2.00    --  109.50-125.00-150.00   56
  6  ω     82.00 158.00   1.00    2.00    --  109.50  61.00  60.00   76
  7  ω     40.00 135.00   1.00    2.00    --  109.50 -55.00 106.94   95
  8  ω     86.00 158.00   1.00    2.00    --  109.50  45.00-180.00   72
  9  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 -23.96   76
 10  ω     86.00 158.00   1.00    2.00    --  109.50  30.00  30.00   72
 11  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 150.00   72
 12  ω     68.00 158.00   1.00    2.00    --  109.50  17.00-121.03   90
 13  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00-180.00   97
 14  ω     56.00 112.00   1.00    2.00    --  109.50-125.00  60.00   56
 15  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -60.00   56
 16  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 -90.00   72
 17  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 149.71   76
 18  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -30.00   56
 19  ω     87.00 158.00   1.00    2.00    --  109.50  42.00 -61.26   71
 20  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00 -60.00   97
 21  ω     76.00 104.00   1.00    2.00    --  109.50-125.00-120.00   28
 22  ω     84.00 111.00   1.00    2.00    --  109.50-125.00 -90.00   27
 23  ω     87.00 118.00   1.00    2.00    --  109.50 -85.00  89.91   31
 24  ω     36.00  61.00   1.00    2.00    --  109.50 -85.00  89.91   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1307565000
_diffrn_orient_matrix_UB_12      0.0277344000
_diffrn_orient_matrix_UB_13      -0.0591565000
_diffrn_orient_matrix_UB_21      0.1233233000
_diffrn_orient_matrix_UB_22      -0.0172252000
_diffrn_orient_matrix_UB_23      0.1269886000
_diffrn_orient_matrix_UB_31      0.0157772000
_diffrn_orient_matrix_UB_32      -0.0956601000
_diffrn_orient_matrix_UB_33      -0.0399467000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2738
_reflns_number_total             2922
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (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    ?
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.077
_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)+(0.0255P)²+1.2857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0537
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C4(H4), C11(H11), C14(H14), C12(H12), C7(H7), C5(H5), C6(H6)
;
_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 0.48173(2) 0.46599(2) 0.64276(2) 0.02301(7) Uani 1 1 d . . . . .
Br1 Br 1.32123(3) 0.55785(2) 0.94618(3) 0.03439(8) Uani 1 1 d . . . . .
O3 O 0.2894(2) 0.54148(12) 0.58011(17) 0.0279(4) Uani 1 1 d . . . . .
O2 O 0.2944(3) 0.30921(14) 0.5267(2) 0.0473(5) Uani 1 1 d . . . . .
N1 N 0.6122(2) 0.57608(14) 0.71930(19) 0.0236(4) Uani 1 1 d . . . . .
C8 C 0.3916(3) 0.68009(16) 0.6722(2) 0.0252(5) Uani 1 1 d . . . . .
C9 C 0.5513(3) 0.65296(16) 0.7237(2) 0.0255(5) Uani 1 1 d . . . . .
H9 H 0.620836 0.696641 0.766177 0.031 Uiso 1 1 calc R U . . .
O1 O 0.7327(3) 0.33571(15) 0.7476(3) 0.0560(7) Uani 1 1 d . . . . .
C3 C 0.2710(3) 0.62449(16) 0.6007(2) 0.0243(5) Uani 1 1 d . . . . .
C13 C 1.1005(3) 0.56383(16) 0.8764(2) 0.0262(5) Uani 1 1 d . . . . .
C15 C 0.8720(3) 0.52932(16) 0.7094(2) 0.0264(5) Uani 1 1 d . . . . .
H15 H 0.825173 0.503549 0.630368 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1211(3) 0.66164(19) 0.5502(3) 0.0323(5) Uani 1 1 d . . . . .
H4 H 0.040291 0.626779 0.499891 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8488(3) 0.60849(17) 0.8923(2) 0.0283(5) Uani 1 1 d . . . . .
H11 H 0.786309 0.636047 0.937321 0.034 Uiso 1 1 calc R U . . .
C14 C 1.0338(3) 0.52554(17) 0.7604(2) 0.0268(5) Uani 1 1 d . . . . .
H14 H 1.096771 0.497265 0.716432 0.032 Uiso 1 1 calc R U . . .
C12 C 1.0109(3) 0.60533(18) 0.9437(2) 0.0295(5) Uani 1 1 d . . . . .
H12 H 1.058412 0.630991 1.022664 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7793(3) 0.57118(16) 0.7751(2) 0.0236(5) Uani 1 1 d . . . . .
C7 C 0.3565(3) 0.76849(17) 0.6924(3) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.436578 0.805198 0.739588 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3616(3) 0.36826(19) 0.5705(3) 0.0309(5) Uani 1 1 d . . . . .
C1 C 0.6411(3) 0.38732(18) 0.7069(3) 0.0334(6) Uani 1 1 d . . . . .
C5 C 0.0906(3) 0.74732(19) 0.5728(3) 0.0362(6) Uani 1 1 d . . . . .
H5 H -0.011005 0.769769 0.539481 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2088(3) 0.80195(18) 0.6449(3) 0.0352(6) Uani 1 1 d . . . . .
H6 H 0.187099 0.860601 0.660315 0.042 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 O3 2.0166(17) . ?
Rh1 N1 2.080(2) . ?
Rh1 C2 1.876(3) . ?
Rh1 C1 1.840(3) . ?
Br1 C13 1.900(2) . ?
O3 C3 1.304(3) . ?
O2 C2 1.113(4) . ?
N1 C9 1.297(3) . ?
N1 C10 1.443(3) . ?
C8 C9 1.435(3) . ?
C8 C3 1.421(4) . ?
C8 C7 1.414(4) . ?
C9 H9 0.9400 . ?
O1 C1 1.131(4) . ?
C3 C4 1.412(3) . ?
C13 C14 1.379(4) . ?
C13 C12 1.382(4) . ?
C15 H15 0.9400 . ?
C15 C14 1.392(4) . ?
C15 C10 1.393(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.370(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.395(4) . ?
C11 C10 1.388(3) . ?
C14 H14 0.9400 . ?
C12 H12 0.9400 . ?
C7 H7 0.9400 . ?
C7 C6 1.370(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.401(4) . ?
C6 H6 0.9400 . ?

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
O3 Rh1 N1 90.16(8) . . ?
C2 Rh1 O3 88.81(10) . . ?
C2 Rh1 N1 178.68(10) . . ?
C1 Rh1 O3 172.70(11) . . ?
C1 Rh1 N1 94.98(10) . . ?
C1 Rh1 C2 86.13(11) . . ?
C3 O3 Rh1 129.01(16) . . ?
C9 N1 Rh1 123.49(17) . . ?
C9 N1 C10 115.0(2) . . ?
C10 N1 Rh1 121.53(16) . . ?
C3 C8 C9 123.9(2) . . ?
C7 C8 C9 116.7(2) . . ?
C7 C8 C3 119.3(2) . . ?
N1 C9 C8 128.5(2) . . ?
N1 C9 H9 115.7 . . ?
C8 C9 H9 115.7 . . ?
O3 C3 C8 124.3(2) . . ?
O3 C3 C4 118.1(2) . . ?
C4 C3 C8 117.6(2) . . ?
C14 C13 Br1 118.94(19) . . ?
C14 C13 C12 121.8(2) . . ?
C12 C13 Br1 119.28(19) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C10 120.2(2) . . ?
C10 C15 H15 119.9 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(2) . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C15 C10 N1 119.3(2) . . ?
C11 C10 N1 121.0(2) . . ?
C11 C10 C15 119.7(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
O2 C2 Rh1 177.8(3) . . ?
O1 C1 Rh1 176.0(3) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O3 C3 C8 1.9(4) . . . . ?
Rh1 O3 C3 C4 -177.21(18) . . . . ?
Rh1 N1 C9 C8 -4.6(4) . . . . ?
Rh1 N1 C10 C15 48.5(3) . . . . ?
Rh1 N1 C10 C11 -132.3(2) . . . . ?
Br1 C13 C14 C15 179.60(19) . . . . ?
Br1 C13 C12 C11 -179.3(2) . . . . ?
O3 C3 C4 C5 176.8(2) . . . . ?
C8 C3 C4 C5 -2.4(4) . . . . ?
C8 C7 C6 C5 -1.1(4) . . . . ?
C9 N1 C10 C15 -133.1(2) . . . . ?
C9 N1 C10 C11 46.1(3) . . . . ?
C9 C8 C3 O3 4.2(4) . . . . ?
C9 C8 C3 C4 -176.6(2) . . . . ?
C9 C8 C7 C6 178.4(2) . . . . ?
C3 C8 C9 N1 -2.6(4) . . . . ?
C3 C8 C7 C6 0.1(4) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C14 C13 C12 C11 -0.1(4) . . . . ?
C14 C15 C10 N1 178.6(2) . . . . ?
C14 C15 C10 C11 -0.6(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C12 C11 C10 N1 -178.3(2) . . . . ?
C12 C11 C10 C15 0.9(4) . . . . ?
C10 N1 C9 C8 177.0(2) . . . . ?
C10 C15 C14 C13 -0.1(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C7 C8 C9 N1 179.2(2) . . . . ?
C7 C8 C3 O3 -177.6(2) . . . . ?
C7 C8 C3 C4 1.5(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 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rh-4-Br-01-MT-UW-120K
_database_code_depnum_ccdc_archive 'CCDC 2428059'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-03-01 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H9 Br N O3 Rh'
_chemical_formula_sum            'C15 H9 Br N O3 Rh'
_chemical_formula_weight         434.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H9 N1 O3 Rh1 Br1'
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'
Br Br -0.6763 1.2805 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.87558(13)
_cell_length_b                   15.2085(2)
_cell_length_c                   10.91201(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.0079(15)
_cell_angle_gamma                90
_cell_volume                     1415.83(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11357
_cell_measurement_temperature    119.98(10)
_cell_measurement_theta_max      75.9340
_cell_measurement_theta_min      5.0860
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    13.148
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 1 0.0657
-1 2 -1 0.0390
-1 0 1 0.0377
-2 -2 1 0.0484
-1 2 1 0.0426
2 -1 -2 0.0074
-1 0 -2 0.0265
2 1 -2 0.0033
0 -1 0 0.0588
1 -1 2 0.0413
0 -1 -1 0.0350
0 -1 2 0.0412

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 2.0000 1.0000 -0.0032 0.0935 -0.2320
-1.0000 2.0000 -1.0000 -0.0160 -0.2856 -0.1674
-1.0000 0.0000 1.0000 -0.1906 0.0052 -0.0569
-2.0000 -2.0000 1.0000 -0.3780 -0.0831 0.1183
-1.0000 2.0000 1.0000 -0.1346 -0.0294 -0.2484
2.0000 -1.0000 -2.0000 0.3532 0.0068 0.2095
-1.0000 -0.0000 -2.0000 -0.0128 -0.3791 0.0646
2.0000 1.0000 -2.0000 0.4093 -0.0277 0.0180
0.0000 -1.0000 -0.0000 -0.0280 0.0173 0.0958
1.0000 -1.0000 2.0000 -0.0153 0.3964 0.0311
-0.0000 -1.0000 -1.0000 0.0313 -0.1108 0.1363
-0.0000 -1.0000 2.0000 -0.1466 0.2735 0.0148

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.453
_diffrn_reflns_theta_min         5.122
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -12.00   1.00    1.00    --  -42.93 125.00-120.00   83
  2  ω     12.00  87.00   1.00    1.00    --   42.93  77.00  30.00   75
  3  ω     21.00 114.00   1.00    1.00    --   42.93  38.00 -60.00   93
  4  ω      6.00  73.00   1.00    1.00    --   42.93 -77.00 120.00   67
  5  ω     56.00 112.00   1.00    2.00    --  109.50-125.00-150.00   56
  6  ω     82.00 158.00   1.00    2.00    --  109.50  61.00  60.00   76
  7  ω     40.00 135.00   1.00    2.00    --  109.50 -55.00 106.94   95
  8  ω     86.00 158.00   1.00    2.00    --  109.50  45.00-180.00   72
  9  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 -23.96   76
 10  ω     86.00 158.00   1.00    2.00    --  109.50  30.00  30.00   72
 11  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 150.00   72
 12  ω     68.00 158.00   1.00    2.00    --  109.50  17.00-121.03   90
 13  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00-180.00   97
 14  ω     56.00 112.00   1.00    2.00    --  109.50-125.00  60.00   56
 15  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -60.00   56
 16  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 -90.00   72
 17  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 149.71   76
 18  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -30.00   56
 19  ω     87.00 158.00   1.00    2.00    --  109.50  42.00 -61.26   71
 20  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00 -60.00   97
 21  ω     76.00 104.00   1.00    2.00    --  109.50-125.00-120.00   28
 22  ω     84.00 111.00   1.00    2.00    --  109.50-125.00 -90.00   27
 23  ω     87.00 118.00   1.00    2.00    --  109.50 -85.00  89.91   31
 24  ω     36.00  61.00   1.00    2.00    --  109.50 -85.00  89.91   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1313441000
_diffrn_orient_matrix_UB_12      0.0280302000
_diffrn_orient_matrix_UB_13      -0.0592874000
_diffrn_orient_matrix_UB_21      0.1228787000
_diffrn_orient_matrix_UB_22      -0.0172920000
_diffrn_orient_matrix_UB_23      0.1281005000
_diffrn_orient_matrix_UB_31      0.0163730000
_diffrn_orient_matrix_UB_32      -0.0957645000
_diffrn_orient_matrix_UB_33      -0.0405006000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2726
_reflns_number_total             2888
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (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    ?
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.047
_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)+(0.0267P)²+1.3760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0503
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C4(H4), C11(H11), C14(H14), C12(H12), C7(H7), C5(H5), C6(H6)
;
_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 0.48149(2) 0.46587(2) 0.64230(2) 0.01449(6) Uani 1 1 d . . . . .
Br1 Br 1.32212(3) 0.55759(2) 0.94753(2) 0.02058(7) Uani 1 1 d . . . . .
O3 O 0.28871(19) 0.54140(11) 0.58045(16) 0.0183(3) Uani 1 1 d . . . . .
O2 O 0.2942(2) 0.30861(12) 0.52403(18) 0.0287(4) Uani 1 1 d . . . . .
N1 N 0.6123(2) 0.57607(13) 0.72043(17) 0.0153(4) Uani 1 1 d . . . . .
C8 C 0.3913(3) 0.68017(15) 0.6738(2) 0.0163(4) Uani 1 1 d . . . . .
C9 C 0.5513(3) 0.65314(15) 0.7253(2) 0.0168(4) Uani 1 1 d . . . . .
H9 H 0.620896 0.696902 0.768186 0.020 Uiso 1 1 calc R U . . .
O1 O 0.7332(2) 0.33512(13) 0.7469(2) 0.0352(5) Uani 1 1 d . . . . .
C3 C 0.2703(3) 0.62481(15) 0.6020(2) 0.0161(4) Uani 1 1 d . . . . .
C13 C 1.1010(2) 0.56360(15) 0.8778(2) 0.0167(4) Uani 1 1 d . . . . .
C15 C 0.8720(3) 0.52879(15) 0.7094(2) 0.0169(4) Uani 1 1 d . . . . .
H15 H 0.824907 0.502869 0.629865 0.020 Uiso 1 1 calc R U . . .
C4 C 0.1199(3) 0.66192(16) 0.5513(2) 0.0207(4) Uani 1 1 d . . . . .
H4 H 0.039041 0.626915 0.500867 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8494(3) 0.60922(16) 0.8942(2) 0.0188(4) Uani 1 1 d . . . . .
H11 H 0.787070 0.637220 0.939601 0.023 Uiso 1 1 calc R U . . .
C14 C 1.0342(3) 0.52488(15) 0.7607(2) 0.0173(4) Uani 1 1 d . . . . .
H14 H 1.097164 0.496382 0.716330 0.021 Uiso 1 1 calc R U . . .
C12 C 1.0114(3) 0.60591(15) 0.9453(2) 0.0186(4) Uani 1 1 d . . . . .
H12 H 1.059155 0.632055 1.024565 0.022 Uiso 1 1 calc R U . . .
C10 C 0.7796(3) 0.57122(14) 0.7763(2) 0.0156(4) Uani 1 1 d . . . . .
C7 C 0.3565(3) 0.76902(15) 0.6947(2) 0.0197(4) Uani 1 1 d . . . . .
H7 H 0.436775 0.805678 0.742149 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3613(3) 0.36789(16) 0.5687(2) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.6411(3) 0.38703(16) 0.7062(2) 0.0215(5) Uani 1 1 d . . . . .
C5 C 0.0893(3) 0.74778(16) 0.5742(2) 0.0223(5) Uani 1 1 d . . . . .
H5 H -0.012433 0.770289 0.540714 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2083(3) 0.80276(16) 0.6473(2) 0.0223(5) Uani 1 1 d . . . . .
H6 H 0.186637 0.861492 0.663227 0.027 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 O3 2.0164(16) . ?
Rh1 N1 2.0829(19) . ?
Rh1 C2 1.879(3) . ?
Rh1 C1 1.840(2) . ?
Br1 C13 1.901(2) . ?
O3 C3 1.309(3) . ?
O2 C2 1.116(3) . ?
N1 C9 1.298(3) . ?
N1 C10 1.443(3) . ?
C8 C9 1.436(3) . ?
C8 C3 1.418(3) . ?
C8 C7 1.419(3) . ?
C9 H9 0.9400 . ?
O1 C1 1.135(3) . ?
C3 C4 1.414(3) . ?
C13 C14 1.383(3) . ?
C13 C12 1.383(3) . ?
C15 H15 0.9400 . ?
C15 C14 1.394(3) . ?
C15 C10 1.397(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.371(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.392(3) . ?
C11 C10 1.391(3) . ?
C14 H14 0.9400 . ?
C12 H12 0.9400 . ?
C7 H7 0.9400 . ?
C7 C6 1.373(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.409(4) . ?
C6 H6 0.9400 . ?

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
O3 Rh1 N1 90.25(7) . . ?
C2 Rh1 O3 88.82(8) . . ?
C2 Rh1 N1 178.76(9) . . ?
C1 Rh1 O3 172.57(9) . . ?
C1 Rh1 N1 94.89(9) . . ?
C1 Rh1 C2 86.11(10) . . ?
C3 O3 Rh1 128.94(15) . . ?
C9 N1 Rh1 123.48(15) . . ?
C9 N1 C10 114.89(19) . . ?
C10 N1 Rh1 121.62(15) . . ?
C3 C8 C9 124.2(2) . . ?
C3 C8 C7 119.3(2) . . ?
C7 C8 C9 116.4(2) . . ?
N1 C9 C8 128.4(2) . . ?
N1 C9 H9 115.8 . . ?
C8 C9 H9 115.8 . . ?
O3 C3 C8 124.2(2) . . ?
O3 C3 C4 117.9(2) . . ?
C4 C3 C8 117.9(2) . . ?
C14 C13 Br1 118.78(17) . . ?
C12 C13 Br1 119.42(17) . . ?
C12 C13 C14 121.8(2) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C10 120.0(2) . . ?
C10 C15 H15 120.0 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 H4 119.3 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C15 C10 N1 119.15(19) . . ?
C11 C10 N1 120.9(2) . . ?
C11 C10 C15 119.9(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.6(2) . . ?
C6 C7 H7 119.2 . . ?
O2 C2 Rh1 177.7(2) . . ?
O1 C1 Rh1 176.0(2) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 118.8(2) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?

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 O3 C3 C8 2.0(3) . . . . ?
Rh1 O3 C3 C4 -177.45(15) . . . . ?
Rh1 N1 C9 C8 -4.3(3) . . . . ?
Rh1 N1 C10 C15 47.8(3) . . . . ?
Rh1 N1 C10 C11 -133.15(19) . . . . ?
Br1 C13 C14 C15 179.72(17) . . . . ?
Br1 C13 C12 C11 -179.33(17) . . . . ?
O3 C3 C4 C5 177.2(2) . . . . ?
C8 C3 C4 C5 -2.3(3) . . . . ?
C8 C7 C6 C5 -1.2(3) . . . . ?
C9 N1 C10 C15 -133.5(2) . . . . ?
C9 N1 C10 C11 45.6(3) . . . . ?
C9 C8 C3 O3 3.9(3) . . . . ?
C9 C8 C3 C4 -176.6(2) . . . . ?
C9 C8 C7 C6 178.4(2) . . . . ?
C3 C8 C9 N1 -2.5(4) . . . . ?
C3 C8 C7 C6 0.1(3) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C14 C13 C12 C11 0.3(3) . . . . ?
C14 C15 C10 N1 178.8(2) . . . . ?
C14 C15 C10 C11 -0.3(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C12 C11 C10 N1 -178.4(2) . . . . ?
C12 C11 C10 C15 0.7(3) . . . . ?
C10 N1 C9 C8 177.0(2) . . . . ?
C10 C15 C14 C13 -0.1(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C7 C8 C9 N1 179.3(2) . . . . ?
C7 C8 C3 O3 -177.9(2) . . . . ?
C7 C8 C3 C4 1.6(3) . . . . ?

_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 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.819
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rh-4-Br-01-MT-UW-250K
_database_code_depnum_ccdc_archive 'CCDC 2428061'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-03-01 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H9 Br N O3 Rh'
_chemical_formula_sum            'C15 H9 Br N O3 Rh'
_chemical_formula_weight         434.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H9 N1 O3 Rh1 Br1'
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'
Br Br -0.6763 1.2805 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.89700(10)
_cell_length_b                   15.2620(2)
_cell_length_c                   11.0794(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.206(2)
_cell_angle_gamma                90
_cell_volume                     1444.65(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10108
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      75.9420
_cell_measurement_theta_min      5.0360
_shelx_estimated_absorpt_T_max   0.627
_shelx_estimated_absorpt_T_min   0.307
_exptl_absorpt_coefficient_mu    12.886
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 -2 0.0411
1 2 2 0.0307
0 -2 1 0.0458
0 2 -1 0.0563
-1 0 1 0.0123
1 0 -1 0.0255
-1 1 -2 0.0501
0 -2 -1 0.0398
0 -1 -2 0.0379
1 2 0 0.0478
-1 2 1 0.0449
2 -1 1 0.0479

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -2.0000 -2.0000 -0.0418 0.4102 0.1276
1.0000 2.0000 2.0000 0.0418 -0.4102 -0.1276
-0.0000 -2.0000 1.0000 0.0045 -0.0920 0.2307
0.0000 2.0000 -1.0000 -0.0045 0.0920 -0.2307
-1.0000 0.0000 1.0000 0.1896 -0.0029 0.0545
1.0000 -0.0000 -1.0000 -0.1896 0.0029 -0.0545
-1.0000 1.0000 -2.0000 0.0400 0.3588 -0.1594
0.0000 -2.0000 -1.0000 -0.1134 0.1606 0.1520
0.0000 -1.0000 -2.0000 -0.1451 0.2697 0.0169
1.0000 2.0000 0.0000 -0.0761 -0.1577 -0.2064
-1.0000 2.0000 1.0000 0.2441 -0.0372 -0.1369
2.0000 -1.0000 1.0000 -0.2295 -0.3559 0.1049

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15376
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_min         5.067
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -12.00   1.00    1.00    --  -42.93 125.00-120.00   83
  2  ω     12.00  87.00   1.00    1.00    --   42.93  77.00  30.00   75
  3  ω     21.00 114.00   1.00    1.00    --   42.93  38.00 -60.00   93
  4  ω      6.00  73.00   1.00    1.00    --   42.93 -77.00 120.00   67
  5  ω     56.00 112.00   1.00    2.00    --  109.50-125.00-150.00   56
  6  ω     82.00 158.00   1.00    2.00    --  109.50  61.00  60.00   76
  7  ω     40.00 135.00   1.00    2.00    --  109.50 -55.00 106.94   95
  8  ω     86.00 158.00   1.00    2.00    --  109.50  45.00-180.00   72
  9  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 -23.96   76
 10  ω     86.00 158.00   1.00    2.00    --  109.50  30.00  30.00   72
 11  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 150.00   72
 12  ω     68.00 158.00   1.00    2.00    --  109.50  17.00-121.03   90
 13  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00-180.00   97
 14  ω     56.00 112.00   1.00    2.00    --  109.50-125.00  60.00   56
 15  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -60.00   56
 16  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 -90.00   72
 17  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 149.71   76
 18  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -30.00   56
 19  ω     87.00 158.00   1.00    2.00    --  109.50  42.00 -61.26   71
 20  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00 -60.00   97
 21  ω     76.00 104.00   1.00    2.00    --  109.50-125.00-120.00   28
 22  ω     84.00 111.00   1.00    2.00    --  109.50-125.00 -90.00   27
 23  ω     87.00 118.00   1.00    2.00    --  109.50 -85.00  89.91   31
 24  ω     36.00  61.00   1.00    2.00    --  109.50 -85.00  89.91   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1306176000
_diffrn_orient_matrix_UB_12      0.0272443000
_diffrn_orient_matrix_UB_13      0.0589463000
_diffrn_orient_matrix_UB_21      -0.1233864000
_diffrn_orient_matrix_UB_22      -0.0171557000
_diffrn_orient_matrix_UB_23      -0.1262655000
_diffrn_orient_matrix_UB_31      -0.0150814000
_diffrn_orient_matrix_UB_32      -0.0956685000
_diffrn_orient_matrix_UB_33      0.0393857000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2708
_reflns_number_total             2953
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (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         0.351
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+1.0297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C4(H4), C11(H11), C14(H14), C12(H12), C7(H7), C5(H5), C6(H6)
;
_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 0.48190(2) 0.46608(2) 0.64309(2) 0.02914(7) Uani 1 1 d . . . . .
Br1 Br 1.32062(3) 0.55798(2) 0.94518(3) 0.04433(9) Uani 1 1 d . . . . .
O3 O 0.2899(2) 0.54153(13) 0.57982(19) 0.0352(4) Uani 1 1 d . . . . .
O2 O 0.2945(3) 0.30941(16) 0.5282(3) 0.0600(6) Uani 1 1 d . . . . .
N1 N 0.6122(2) 0.57603(14) 0.7185(2) 0.0294(4) Uani 1 1 d . . . . .
C8 C 0.3921(3) 0.67969(18) 0.6712(2) 0.0315(5) Uani 1 1 d . . . . .
C9 C 0.5513(3) 0.65274(17) 0.7224(2) 0.0314(5) Uani 1 1 d . . . . .
H9 H 0.620760 0.696432 0.764532 0.038 Uiso 1 1 calc R U . . .
O1 O 0.7323(3) 0.33629(17) 0.7485(3) 0.0702(8) Uani 1 1 d . . . . .
C3 C 0.2717(3) 0.62429(17) 0.6002(2) 0.0306(5) Uani 1 1 d . . . . .
C13 C 1.1003(3) 0.56385(18) 0.8756(3) 0.0330(5) Uani 1 1 d . . . . .
C15 C 0.8721(3) 0.52958(18) 0.7091(3) 0.0329(5) Uani 1 1 d . . . . .
H15 H 0.825298 0.503972 0.630425 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1215(3) 0.6613(2) 0.5496(3) 0.0408(6) Uani 1 1 d . . . . .
H4 H 0.040890 0.626269 0.499783 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8487(3) 0.60830(19) 0.8910(3) 0.0359(6) Uani 1 1 d . . . . .
H11 H 0.786163 0.635721 0.935710 0.043 Uiso 1 1 calc R U . . .
C14 C 1.0340(3) 0.52583(18) 0.7602(3) 0.0341(5) Uani 1 1 d . . . . .
H14 H 1.097056 0.497765 0.716594 0.041 Uiso 1 1 calc R U . . .
C12 C 1.0106(3) 0.60507(19) 0.9421(3) 0.0372(6) Uani 1 1 d . . . . .
H12 H 1.057969 0.630623 1.020698 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7796(3) 0.57122(17) 0.7746(2) 0.0296(5) Uani 1 1 d . . . . .
C7 C 0.3565(4) 0.76844(19) 0.6907(3) 0.0393(6) Uani 1 1 d . . . . .
H7 H 0.436252 0.805284 0.737480 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3616(3) 0.3681(2) 0.5715(3) 0.0387(6) Uani 1 1 d . . . . .
C1 C 0.6408(3) 0.38734(19) 0.7076(3) 0.0421(7) Uani 1 1 d . . . . .
C5 C 0.0908(3) 0.7467(2) 0.5712(3) 0.0455(7) Uani 1 1 d . . . . .
H5 H -0.010724 0.769010 0.537654 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2092(4) 0.8015(2) 0.6431(3) 0.0446(7) Uani 1 1 d . . . . .
H6 H 0.187266 0.860079 0.658112 0.053 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 O3 2.0163(18) . ?
Rh1 N1 2.078(2) . ?
Rh1 C2 1.881(3) . ?
Rh1 C1 1.841(3) . ?
Br1 C13 1.898(3) . ?
O3 C3 1.301(3) . ?
O2 C2 1.108(4) . ?
N1 C9 1.296(3) . ?
N1 C10 1.446(3) . ?
C8 C9 1.431(4) . ?
C8 C3 1.418(4) . ?
C8 C7 1.421(4) . ?
C9 H9 0.9400 . ?
O1 C1 1.127(4) . ?
C3 C4 1.414(4) . ?
C13 C14 1.378(4) . ?
C13 C12 1.379(4) . ?
C15 H15 0.9400 . ?
C15 C14 1.394(4) . ?
C15 C10 1.393(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.366(5) . ?
C11 H11 0.9400 . ?
C11 C12 1.394(4) . ?
C11 C10 1.386(4) . ?
C14 H14 0.9400 . ?
C12 H12 0.9400 . ?
C7 H7 0.9400 . ?
C7 C6 1.365(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.405(5) . ?
C6 H6 0.9400 . ?

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
O3 Rh1 N1 90.12(8) . . ?
C2 Rh1 O3 88.88(10) . . ?
C2 Rh1 N1 178.68(11) . . ?
C1 Rh1 O3 172.66(12) . . ?
C1 Rh1 N1 95.13(11) . . ?
C1 Rh1 C2 85.95(12) . . ?
C3 O3 Rh1 128.96(17) . . ?
C9 N1 Rh1 123.45(17) . . ?
C9 N1 C10 114.9(2) . . ?
C10 N1 Rh1 121.58(17) . . ?
C3 C8 C9 124.0(2) . . ?
C3 C8 C7 119.1(2) . . ?
C7 C8 C9 116.8(3) . . ?
N1 C9 C8 128.6(2) . . ?
N1 C9 H9 115.7 . . ?
C8 C9 H9 115.7 . . ?
O3 C3 C8 124.3(2) . . ?
O3 C3 C4 117.9(2) . . ?
C4 C3 C8 117.8(3) . . ?
C14 C13 Br1 118.9(2) . . ?
C14 C13 C12 121.7(2) . . ?
C12 C13 Br1 119.4(2) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.1(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C15 C10 N1 119.1(2) . . ?
C11 C10 N1 121.0(2) . . ?
C11 C10 C15 119.9(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
O2 C2 Rh1 177.8(3) . . ?
O1 C1 Rh1 176.3(3) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O3 C3 C8 2.3(4) . . . . ?
Rh1 O3 C3 C4 -176.92(19) . . . . ?
Rh1 N1 C9 C8 -4.7(4) . . . . ?
Rh1 N1 C10 C15 49.0(3) . . . . ?
Rh1 N1 C10 C11 -131.8(2) . . . . ?
Br1 C13 C14 C15 179.7(2) . . . . ?
Br1 C13 C12 C11 -179.3(2) . . . . ?
O3 C3 C4 C5 177.1(3) . . . . ?
C8 C3 C4 C5 -2.2(4) . . . . ?
C8 C7 C6 C5 -1.1(5) . . . . ?
C9 N1 C10 C15 -132.8(3) . . . . ?
C9 N1 C10 C11 46.3(3) . . . . ?
C9 C8 C3 O3 4.2(4) . . . . ?
C9 C8 C3 C4 -176.6(3) . . . . ?
C9 C8 C7 C6 178.3(3) . . . . ?
C3 C8 C9 N1 -2.7(4) . . . . ?
C3 C8 C7 C6 0.2(4) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C14 C13 C12 C11 0.0(4) . . . . ?
C14 C15 C10 N1 178.6(2) . . . . ?
C14 C15 C10 C11 -0.5(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C12 C11 C10 N1 -178.3(3) . . . . ?
C12 C11 C10 C15 0.9(4) . . . . ?
C10 N1 C9 C8 177.2(2) . . . . ?
C10 C15 C14 C13 -0.1(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C7 C8 C9 N1 179.3(3) . . . . ?
C7 C8 C3 O3 -177.8(2) . . . . ?
C7 C8 C3 C4 1.4(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 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.880
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rh-4-Br-01-MT-UW-150K
_database_code_depnum_ccdc_archive 'CCDC 2428063'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-03-01 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H9 Br N O3 Rh'
_chemical_formula_sum            'C15 H9 Br N O3 Rh'
_chemical_formula_weight         434.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H9 N1 O3 Rh1 Br1'
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'
Br Br -0.6763 1.2805 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.87987(13)
_cell_length_b                   15.2200(2)
_cell_length_c                   10.94641(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.0507(16)
_cell_angle_gamma                90
_cell_volume                     1421.76(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11128
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      75.8800
_cell_measurement_theta_min      5.0740
_shelx_estimated_absorpt_T_max   0.622
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    13.094
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.0443
0 2 1 0.0662
1 0 -1 0.0010
-1 0 1 0.0365
1 2 0 0.0478
-1 -2 0 0.0548
-2 1 -1 0.0203
1 -1 2 0.0462
-1 2 1 0.0516
0 -1 0 0.0551
-1 2 0 0.0358

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -2.0000 -1.0000 0.0034 -0.0931 0.2318
-0.0000 2.0000 1.0000 -0.0034 0.0931 -0.2318
1.0000 -0.0000 -1.0000 0.1903 -0.0044 0.0565
-1.0000 0.0000 1.0000 -0.1903 0.0044 -0.0565
1.0000 2.0000 0.0000 0.1869 0.0887 -0.1752
-1.0000 -2.0000 -0.0000 -0.1869 -0.0887 0.1752
-2.0000 1.0000 -1.0000 -0.1745 -0.3913 -0.0877
0.7000 -1.3000 1.7000 -0.0457 0.3257 0.0672
-1.0000 2.0000 1.0000 -0.1343 -0.0301 -0.2480
0.0000 -1.0000 -0.0000 -0.0280 0.0173 0.0957
-1.0000 2.0000 -0.0000 -0.0750 -0.1577 -0.2076

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15045
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_min         5.111
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -12.00   1.00    1.00    --  -42.93 125.00-120.00   83
  2  ω     12.00  87.00   1.00    1.00    --   42.93  77.00  30.00   75
  3  ω     21.00 114.00   1.00    1.00    --   42.93  38.00 -60.00   93
  4  ω      6.00  73.00   1.00    1.00    --   42.93 -77.00 120.00   67
  5  ω     56.00 112.00   1.00    2.00    --  109.50-125.00-150.00   56
  6  ω     82.00 158.00   1.00    2.00    --  109.50  61.00  60.00   76
  7  ω     40.00 135.00   1.00    2.00    --  109.50 -55.00 106.94   95
  8  ω     86.00 158.00   1.00    2.00    --  109.50  45.00-180.00   72
  9  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 -23.96   76
 10  ω     86.00 158.00   1.00    2.00    --  109.50  30.00  30.00   72
 11  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 150.00   72
 12  ω     68.00 158.00   1.00    2.00    --  109.50  17.00-121.03   90
 13  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00-180.00   97
 14  ω     56.00 112.00   1.00    2.00    --  109.50-125.00  60.00   56
 15  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -60.00   56
 16  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 -90.00   72
 17  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 149.71   76
 18  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -30.00   56
 19  ω     87.00 158.00   1.00    2.00    --  109.50  42.00 -61.26   71
 20  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00 -60.00   97
 21  ω     76.00 104.00   1.00    2.00    --  109.50-125.00-120.00   28
 22  ω     84.00 111.00   1.00    2.00    --  109.50-125.00 -90.00   27
 23  ω     87.00 118.00   1.00    2.00    --  109.50 -85.00  89.91   31
 24  ω     36.00  61.00   1.00    2.00    --  109.50 -85.00  89.91   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1309437000
_diffrn_orient_matrix_UB_12      0.0279963000
_diffrn_orient_matrix_UB_13      -0.0593794000
_diffrn_orient_matrix_UB_21      0.1232172000
_diffrn_orient_matrix_UB_22      -0.0172602000
_diffrn_orient_matrix_UB_23      0.1276497000
_diffrn_orient_matrix_UB_31      0.0161932000
_diffrn_orient_matrix_UB_32      -0.0957073000
_diffrn_orient_matrix_UB_33      -0.0403507000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2733
_reflns_number_total             2897
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (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    ?
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.052
_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)+(0.0247P)²+1.3640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0493
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C4(H4), C11(H11), C14(H14), C12(H12), C7(H7), C5(H5), C6(H6)
;
_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 0.48159(2) 0.46592(2) 0.64248(2) 0.01764(6) Uani 1 1 d . . . . .
Br1 Br 1.32178(3) 0.55769(2) 0.94705(2) 0.02562(7) Uani 1 1 d . . . . .
O3 O 0.28894(19) 0.54141(11) 0.58040(16) 0.0216(3) Uani 1 1 d . . . . .
O2 O 0.2939(2) 0.30886(12) 0.5249(2) 0.0356(4) Uani 1 1 d . . . . .
N1 N 0.6122(2) 0.57598(13) 0.71997(17) 0.0184(4) Uani 1 1 d . . . . .
C8 C 0.3914(3) 0.68022(15) 0.6732(2) 0.0193(4) Uani 1 1 d . . . . .
C9 C 0.5511(3) 0.65308(15) 0.7246(2) 0.0199(4) Uani 1 1 d . . . . .
H9 H 0.620715 0.696803 0.767321 0.024 Uiso 1 1 calc R U . . .
O1 O 0.7330(2) 0.33529(13) 0.7473(2) 0.0425(5) Uani 1 1 d . . . . .
C3 C 0.2708(3) 0.62458(15) 0.6016(2) 0.0190(4) Uani 1 1 d . . . . .
C13 C 1.1009(2) 0.56367(15) 0.8774(2) 0.0195(4) Uani 1 1 d . . . . .
C15 C 0.8720(3) 0.52897(15) 0.7095(2) 0.0199(4) Uani 1 1 d . . . . .
H15 H 0.824966 0.503211 0.630024 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1202(3) 0.66183(17) 0.5509(2) 0.0247(5) Uani 1 1 d . . . . .
H4 H 0.039343 0.626891 0.500565 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8492(3) 0.60920(16) 0.8935(2) 0.0220(4) Uani 1 1 d . . . . .
H11 H 0.786769 0.637382 0.938360 0.026 Uiso 1 1 calc R U . . .
C14 C 1.0341(3) 0.52496(15) 0.7605(2) 0.0205(4) Uani 1 1 d . . . . .
H14 H 1.096933 0.496437 0.716273 0.025 Uiso 1 1 calc R U . . .
C12 C 1.0114(3) 0.60574(16) 0.9450(2) 0.0226(4) Uani 1 1 d . . . . .
H12 H 1.059023 0.631529 1.024297 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7795(3) 0.57106(14) 0.7758(2) 0.0185(4) Uani 1 1 d . . . . .
C7 C 0.3565(3) 0.76880(16) 0.6938(2) 0.0235(5) Uani 1 1 d . . . . .
H7 H 0.436656 0.805537 0.741086 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3616(3) 0.36797(17) 0.5692(2) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.6413(3) 0.38717(16) 0.7064(2) 0.0261(5) Uani 1 1 d . . . . .
C5 C 0.0898(3) 0.74774(17) 0.5737(3) 0.0278(5) Uani 1 1 d . . . . .
H5 H -0.011796 0.770318 0.540134 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2082(3) 0.80232(16) 0.6463(2) 0.0271(5) Uani 1 1 d . . . . .
H6 H 0.186474 0.860986 0.662206 0.032 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 O3 2.0163(16) . ?
Rh1 N1 2.0802(19) . ?
Rh1 C2 1.878(3) . ?
Rh1 C1 1.841(2) . ?
Br1 C13 1.900(2) . ?
O3 C3 1.305(3) . ?
O2 C2 1.116(3) . ?
N1 C9 1.300(3) . ?
N1 C10 1.444(3) . ?
C8 C9 1.434(3) . ?
C8 C3 1.420(3) . ?
C8 C7 1.415(3) . ?
C9 H9 0.9400 . ?
O1 C1 1.134(3) . ?
C3 C4 1.416(3) . ?
C13 C14 1.384(3) . ?
C13 C12 1.384(3) . ?
C15 H15 0.9400 . ?
C15 C14 1.393(3) . ?
C15 C10 1.394(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.372(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.394(3) . ?
C11 C10 1.392(3) . ?
C14 H14 0.9400 . ?
C12 H12 0.9400 . ?
C7 H7 0.9400 . ?
C7 C6 1.373(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.402(4) . ?
C6 H6 0.9400 . ?

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
O3 Rh1 N1 90.23(7) . . ?
C2 Rh1 O3 88.85(9) . . ?
C2 Rh1 N1 178.73(9) . . ?
C1 Rh1 O3 172.65(9) . . ?
C1 Rh1 N1 94.88(9) . . ?
C1 Rh1 C2 86.11(10) . . ?
C3 O3 Rh1 128.89(15) . . ?
C9 N1 Rh1 123.45(15) . . ?
C9 N1 C10 114.98(19) . . ?
C10 N1 Rh1 121.56(15) . . ?
C3 C8 C9 123.9(2) . . ?
C7 C8 C9 116.6(2) . . ?
C7 C8 C3 119.4(2) . . ?
N1 C9 C8 128.5(2) . . ?
N1 C9 H9 115.7 . . ?
C8 C9 H9 115.7 . . ?
O3 C3 C8 124.4(2) . . ?
O3 C3 C4 117.9(2) . . ?
C4 C3 C8 117.7(2) . . ?
C14 C13 Br1 118.81(17) . . ?
C12 C13 Br1 119.30(17) . . ?
C12 C13 C14 121.9(2) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C10 120.2(2) . . ?
C10 C15 H15 119.9 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 H4 119.3 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C13 C14 C15 118.9(2) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C15 C10 N1 119.27(19) . . ?
C11 C10 N1 120.8(2) . . ?
C11 C10 C15 119.9(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 H7 119.2 . . ?
O2 C2 Rh1 178.0(2) . . ?
O1 C1 Rh1 175.8(2) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O3 C3 C8 2.0(3) . . . . ?
Rh1 O3 C3 C4 -177.42(15) . . . . ?
Rh1 N1 C9 C8 -4.4(3) . . . . ?
Rh1 N1 C10 C15 48.1(3) . . . . ?
Rh1 N1 C10 C11 -133.10(19) . . . . ?
Br1 C13 C14 C15 179.75(17) . . . . ?
Br1 C13 C12 C11 -179.52(18) . . . . ?
O3 C3 C4 C5 177.1(2) . . . . ?
C8 C3 C4 C5 -2.3(3) . . . . ?
C8 C7 C6 C5 -1.3(4) . . . . ?
C9 N1 C10 C15 -133.2(2) . . . . ?
C9 N1 C10 C11 45.5(3) . . . . ?
C9 C8 C3 O3 4.0(3) . . . . ?
C9 C8 C3 C4 -176.6(2) . . . . ?
C9 C8 C7 C6 178.5(2) . . . . ?
C3 C8 C9 N1 -2.5(4) . . . . ?
C3 C8 C7 C6 0.1(3) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C14 C13 C12 C11 -0.1(4) . . . . ?
C14 C15 C10 N1 178.7(2) . . . . ?
C14 C15 C10 C11 0.0(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C12 C11 C10 N1 -178.5(2) . . . . ?
C12 C11 C10 C15 0.2(3) . . . . ?
C10 N1 C9 C8 177.0(2) . . . . ?
C10 C15 C14 C13 -0.3(3) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C7 C8 C9 N1 179.2(2) . . . . ?
C7 C8 C3 O3 -177.8(2) . . . . ?
C7 C8 C3 C4 1.6(3) . . . . ?

_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 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.809
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rh-4-Br-RT-UW
_database_code_depnum_ccdc_archive 'CCDC 2428186'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-03-02 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-03-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H9 Br N O3 Rh'
_chemical_formula_sum            'C15 H9 Br N O3 Rh'
_chemical_formula_weight         434.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H9 Br N O3 Rh'
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'
Br Br -0.6763 1.2805 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9069(2)
_cell_length_b                   15.2807(3)
_cell_length_c                   11.1476(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.285(2)
_cell_angle_gamma                90
_cell_volume                     1456.36(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11325
_cell_measurement_temperature    296
_cell_measurement_theta_max      75.8100
_cell_measurement_theta_min      4.9570
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    12.782
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 -1 0.0359
1 1 2 0.0543
2 2 -1 0.0209
-1 -1 1 0.0368
0 0 1 0.0529
0 0 -1 0.0561
-1 1 2 0.0438
-1 2 1 0.0365
0 -2 -1 0.0373
1 2 -1 0.0258
2 0 -1 0.0236
-1 0 1 0.0293
-1 -1 0 0.0247
-2 -1 1 0.0198
1 -2 0 0.0478
-1 2 0 0.0441
0 1 0 0.0312
0 -1 0 0.0443

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0026 -1.9952 -1.0007 -0.0115 0.0855 -0.3935
1.0008 0.9969 2.0004 -0.0173 -0.3662 -0.1426
1.9988 2.0035 -1.0007 0.3095 -0.1015 -0.2367
-0.9991 -1.0027 1.0005 -0.1891 -0.0124 0.1135
0.0006 -0.0019 1.0003 -0.0688 -0.1262 -0.0097
-0.0006 0.0019 -1.0003 0.0688 0.1262 0.0097
-1.0005 0.9947 2.0008 -0.0975 -0.2320 0.1822
-1.0020 1.9963 1.0005 0.0516 -0.1526 0.2311
0.0014 -1.9974 -1.0003 -0.0917 0.2197 -0.0687
0.9981 2.0024 -1.0005 0.2694 -0.0344 -0.0743
2.0007 0.0042 -1.0007 0.1490 -0.0080 -0.3151
-1.0001 -0.0031 1.0005 -0.1089 -0.0591 0.1527
-0.9997 -1.0008 0.0002 -0.1203 0.1138 0.1232
-1.9997 -1.0038 1.0007 -0.2292 0.0547 0.2759
1.0025 -1.9983 -0.0002 -0.1204 0.0264 -0.2408
-1.0025 1.9983 0.0002 0.1204 -0.0264 0.2408
-0.0010 0.9997 -0.0000 0.0802 -0.0467 0.0392
0.0010 -0.9997 0.0000 -0.0802 0.0467 -0.0392

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18551
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.175
_diffrn_reflns_theta_min         5.046
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -30.00   1.00    1.00    --  -42.93 -77.00  30.00   84
  2  ω     34.00  81.00   1.00    1.00    --   42.93 -99.00-180.00   47
  3  ω     34.00  81.00   1.00    1.00    --   42.93 -99.00 -60.00   47
  4  ω     12.00  87.00   1.00    1.00    --   42.93  77.00  90.00   75
  5  ω      6.00  73.00   1.00    1.00    --   42.93 -77.00-150.00   67
  6  ω     86.00 158.00   1.00    3.46    --  109.50  45.00-180.00   72
  7  ω     57.00 158.00   1.00    3.46    --  109.50  15.00 120.00  101
  8  ω     80.00 158.00   1.00    3.46    --  109.50  70.00-115.56   78
  9  ω     56.00 112.00   1.00    3.46    --  109.50-125.00-180.00   56
 10  ω     56.00 112.00   1.00    3.46    --  109.50-125.00 150.00   56
 11  ω     86.00 158.00   1.00    3.46    --  109.50  30.00 -30.00   72
 12  ω     39.00 135.00   1.00    3.46    --  109.50 -53.00  10.44   96
 13  ω     80.00 158.00   1.00    3.46    --  109.50  72.00-152.58   78
 14  ω     86.00 158.00   1.00    3.46    --  109.50  30.00 150.00   72
 15  ω     30.00 106.00   1.00    3.46    --  109.50 -94.00 150.00   76
 16  ω     86.00 158.00   1.00    3.46    --  109.50  45.00-150.00   72
 17  ω     40.00 133.00   1.00    3.46    --  109.50 -45.00-150.00   93
 18  ω     56.00 112.00   1.00    3.46    --  109.50-125.00-150.00   56
 19  ω     37.00 140.00   1.00    3.46    --  109.50 -77.00-150.00  103
 20  ω     86.00 158.00   1.00    3.46    --  109.50  30.00 -60.00   72
 21  ω     40.00 133.00   1.00    3.46    --  109.50 -46.00 -83.82   93
 22  ω     56.00 112.00   1.00    3.46    --  109.50-125.00 -90.00   56
 23  ω     86.00 158.00   1.00    3.46    --  109.50  45.00 150.00   72
 24  ω    -69.00  27.00   1.00    1.00    --  -42.93  57.00 150.00   96
 25  ω     12.00  87.00   1.00    1.00    --   42.93  77.00 150.00   75
 26  ω     12.00  87.00   1.00    1.00    --   42.93  77.00 -30.00   75
 27  ω     12.00  87.00   1.00    1.00    --   42.93  77.00-120.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0399643000
_diffrn_orient_matrix_UB_12      0.0803069000
_diffrn_orient_matrix_UB_13      -0.0686482000
_diffrn_orient_matrix_UB_21      -0.0670206000
_diffrn_orient_matrix_UB_22      -0.0468242000
_diffrn_orient_matrix_UB_23      -0.1262068000
_diffrn_orient_matrix_UB_31      -0.1623483000
_diffrn_orient_matrix_UB_32      0.0390613000
_diffrn_orient_matrix_UB_33      -0.0095336000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2769
_reflns_number_total             3025
_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 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.94a (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.113a (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         0.424
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.061
_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)+(0.0278P)²+0.8872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.48210(2) 0.46618(2) 0.64333(2) 0.03686(7) Uani 1 1 d . . . . .
Br1 Br 1.31998(3) 0.55817(2) 0.94435(4) 0.05614(11) Uani 1 1 d . . . . .
O1 O 0.7321(3) 0.33674(18) 0.7493(4) 0.0875(10) Uani 1 1 d . . . . .
O2 O 0.2944(3) 0.30989(17) 0.5297(3) 0.0744(8) Uani 1 1 d . . . . .
O3 O 0.2901(2) 0.54135(13) 0.5793(2) 0.0439(4) Uani 1 1 d . . . . .
N1 N 0.6120(2) 0.57643(15) 0.7181(2) 0.0371(5) Uani 1 1 d . . . . .
C1 C 0.6406(4) 0.3877(2) 0.7078(4) 0.0542(8) Uani 1 1 d . . . . .
C2 C 0.3619(3) 0.3683(2) 0.5725(3) 0.0485(7) Uani 1 1 d . . . . .
C3 C 0.2722(3) 0.62432(18) 0.5993(3) 0.0384(5) Uani 1 1 d . . . . .
C4 C 0.1220(4) 0.6609(2) 0.5486(3) 0.0509(7) Uani 1 1 d . . . . .
H4 H 0.042266 0.626176 0.499850 0.061 Uiso 1 1 calc R U . . .
C5 C 0.0917(4) 0.7464(2) 0.5699(4) 0.0570(8) Uani 1 1 d . . . . .
H5 H -0.008566 0.768572 0.536394 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2094(4) 0.8012(2) 0.6412(4) 0.0558(8) Uani 1 1 d . . . . .
H6 H 0.187692 0.859157 0.655665 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3566(4) 0.76798(19) 0.6892(3) 0.0493(7) Uani 1 1 d . . . . .
H7 H 0.435614 0.804260 0.735462 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3915(3) 0.67949(18) 0.6698(3) 0.0398(5) Uani 1 1 d . . . . .
C9 C 0.5514(3) 0.65270(18) 0.7214(3) 0.0400(6) Uani 1 1 d . . . . .
H9 H 0.619996 0.696024 0.762498 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7793(3) 0.57120(17) 0.7737(3) 0.0373(5) Uani 1 1 d . . . . .
C11 C 0.8479(3) 0.6082(2) 0.8894(3) 0.0448(6) Uani 1 1 d . . . . .
H11 H 0.786011 0.635475 0.933091 0.054 Uiso 1 1 calc R U . . .
C12 C 1.0099(3) 0.6048(2) 0.9407(3) 0.0471(6) Uani 1 1 d . . . . .
H12 H 1.056624 0.629754 1.018255 0.057 Uiso 1 1 calc R U . . .
C13 C 1.0995(3) 0.56395(18) 0.8749(3) 0.0411(6) Uani 1 1 d . . . . .
C14 C 1.0338(3) 0.52641(19) 0.7604(3) 0.0425(6) Uani 1 1 d . . . . .
H14 H 1.096292 0.498765 0.717572 0.051 Uiso 1 1 calc R U . . .
C15 C 0.8715(3) 0.53025(18) 0.7088(3) 0.0416(6) Uani 1 1 d . . . . .
H15 H 0.825459 0.505360 0.631014 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
Rh1 O3 2.0169(19) . ?
Rh1 N1 2.081(2) . ?
Rh1 C1 1.838(3) . ?
Rh1 C2 1.880(3) . ?
Br1 C13 1.900(3) . ?
O1 C1 1.128(4) . ?
O2 C2 1.107(4) . ?
O3 C3 1.305(3) . ?
N1 C9 1.290(4) . ?
N1 C10 1.447(3) . ?
C3 C4 1.413(4) . ?
C3 C8 1.411(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.417(4) . ?
C8 C9 1.437(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(4) . ?
C10 C15 1.387(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(4) . ?
C13 C14 1.372(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(4) . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Rh1 N1 90.09(8) . . ?
C1 Rh1 O3 172.70(13) . . ?
C1 Rh1 N1 95.25(11) . . ?
C1 Rh1 C2 85.98(13) . . ?
C2 Rh1 O3 88.74(11) . . ?
C2 Rh1 N1 178.59(12) . . ?
C3 O3 Rh1 128.70(18) . . ?
C9 N1 Rh1 123.56(18) . . ?
C9 N1 C10 115.3(2) . . ?
C10 N1 Rh1 121.14(17) . . ?
O1 C1 Rh1 176.2(4) . . ?
O2 C2 Rh1 178.0(3) . . ?
O3 C3 C4 117.6(3) . . ?
O3 C3 C8 124.5(2) . . ?
C8 C3 C4 117.9(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(3) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 119.4(3) . . ?
C3 C8 C9 124.0(3) . . ?
C7 C8 C9 116.5(3) . . ?
N1 C9 C8 128.5(3) . . ?
N1 C9 H9 115.8 . . ?
C8 C9 H9 115.8 . . ?
C11 C10 N1 120.6(2) . . ?
C11 C10 C15 120.0(3) . . ?
C15 C10 N1 119.4(2) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 Br1 119.5(2) . . ?
C14 C13 Br1 118.8(2) . . ?
C14 C13 C12 121.7(3) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 119.9(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?

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 O3 C3 C4 -176.7(2) . . . . ?
Rh1 O3 C3 C8 2.1(4) . . . . ?
Rh1 N1 C9 C8 -4.5(4) . . . . ?
Rh1 N1 C10 C11 -131.8(2) . . . . ?
Rh1 N1 C10 C15 49.5(3) . . . . ?
Br1 C13 C14 C15 179.9(2) . . . . ?
O3 C3 C4 C5 177.1(3) . . . . ?
O3 C3 C8 C7 -177.7(3) . . . . ?
O3 C3 C8 C9 4.6(5) . . . . ?
N1 C10 C11 C12 -178.3(3) . . . . ?
N1 C10 C15 C14 178.6(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C3 C8 C9 N1 -3.1(5) . . . . ?
C4 C3 C8 C7 1.2(4) . . . . ?
C4 C3 C8 C9 -176.6(3) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C3 0.2(5) . . . . ?
C6 C7 C8 C9 178.1(3) . . . . ?
C7 C8 C9 N1 179.1(3) . . . . ?
C8 C3 C4 C5 -1.8(5) . . . . ?
C9 N1 C10 C11 46.6(4) . . . . ?
C9 N1 C10 C15 -132.0(3) . . . . ?
C10 N1 C9 C8 177.1(3) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C10 C15 C14 0.0(4) . . . . ?
C11 C12 C13 Br1 -179.6(2) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C10 -0.4(4) . . . . ?
C15 C10 C11 C12 0.3(4) . . . . ?

_olex2_date_sample_data_collection 2023-07-03
_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 1.476
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rh-4-Br-01-MT-UW-220K
_database_code_depnum_ccdc_archive 'CCDC 2428064'
loop_
_audit_author_name
_audit_author_address
'Radoslaw Kaminski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2025-03-01 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H9 Br N O3 Rh'
_chemical_formula_sum            'C15 H9 Br N O3 Rh'
_chemical_formula_weight         434.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H9 N1 O3 Rh1 Br1'
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'
Br Br -0.6763 1.2805 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.89128(13)
_cell_length_b                   15.2471(2)
_cell_length_c                   11.03756(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.1498(16)
_cell_angle_gamma                90
_cell_volume                     1437.27(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10462
_cell_measurement_temperature    219.98(10)
_cell_measurement_theta_max      75.8980
_cell_measurement_theta_min      5.0460
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.306
_exptl_absorpt_coefficient_mu    12.952
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.0436
1 -2 2 0.0329
-1 1 -2 0.0367
1 0 -1 0.0058
-1 0 1 0.0323
2 1 1 0.0475
-2 -2 -1 0.0478
-1 2 -1 0.0375
0 -1 0 0.0557
1 2 1 0.0560
0 1 0 0.0486

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -2.0000 -1.0000 0.0040 -0.0923 0.2311
1.0000 -2.0000 2.0000 -0.0425 0.4111 0.1274
-1.0000 1.0000 -2.0000 0.0150 -0.3939 -0.0317
1.0000 0.0000 -1.0000 0.1898 -0.0034 0.0552
-1.0000 -0.0000 1.0000 -0.1898 0.0034 -0.0552
2.0000 1.0000 1.0000 0.2299 0.3562 -0.1044
-2.0000 -2.0000 -1.0000 -0.2575 -0.3390 0.2000
-1.0000 2.0000 -1.0000 -0.0166 -0.2844 -0.1671
0.0000 -1.0000 0.0000 -0.0275 0.0172 0.0957
1.0000 2.0000 1.0000 0.1267 0.2156 -0.2156
-0.0000 1.0000 -0.0000 0.0275 -0.0172 -0.0957

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15319
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.474
_diffrn_reflns_theta_min         5.081
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -12.00   1.00    1.00    --  -42.93 125.00-120.00   83
  2  ω     12.00  87.00   1.00    1.00    --   42.93  77.00  30.00   75
  3  ω     21.00 114.00   1.00    1.00    --   42.93  38.00 -60.00   93
  4  ω      6.00  73.00   1.00    1.00    --   42.93 -77.00 120.00   67
  5  ω     56.00 112.00   1.00    2.00    --  109.50-125.00-150.00   56
  6  ω     82.00 158.00   1.00    2.00    --  109.50  61.00  60.00   76
  7  ω     40.00 135.00   1.00    2.00    --  109.50 -55.00 106.94   95
  8  ω     86.00 158.00   1.00    2.00    --  109.50  45.00-180.00   72
  9  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 -23.96   76
 10  ω     86.00 158.00   1.00    2.00    --  109.50  30.00  30.00   72
 11  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 150.00   72
 12  ω     68.00 158.00   1.00    2.00    --  109.50  17.00-121.03   90
 13  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00-180.00   97
 14  ω     56.00 112.00   1.00    2.00    --  109.50-125.00  60.00   56
 15  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -60.00   56
 16  ω     86.00 158.00   1.00    2.00    --  109.50  30.00 -90.00   72
 17  ω     82.00 158.00   1.00    2.00    --  109.50  63.00 149.71   76
 18  ω     56.00 112.00   1.00    2.00    --  109.50-125.00 -30.00   56
 19  ω     87.00 158.00   1.00    2.00    --  109.50  42.00 -61.26   71
 20  ω     40.00 137.00   1.00    2.00    --  109.50 -61.00 -60.00   97
 21  ω     76.00 104.00   1.00    2.00    --  109.50-125.00-120.00   28
 22  ω     84.00 111.00   1.00    2.00    --  109.50-125.00 -90.00   27
 23  ω     87.00 118.00   1.00    2.00    --  109.50 -85.00  89.91   31
 24  ω     36.00  61.00   1.00    2.00    --  109.50 -85.00  89.91   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1307173000
_diffrn_orient_matrix_UB_12      0.0275421000
_diffrn_orient_matrix_UB_13      -0.0590668000
_diffrn_orient_matrix_UB_21      0.1233345000
_diffrn_orient_matrix_UB_22      -0.0172040000
_diffrn_orient_matrix_UB_23      0.1266987000
_diffrn_orient_matrix_UB_31      0.0155081000
_diffrn_orient_matrix_UB_32      -0.0956603000
_diffrn_orient_matrix_UB_33      -0.0397384000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2730
_reflns_number_total             2936
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (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    ?
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.061
_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)+(0.0271P)²+1.2023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C4(H4), C11(H11), C14(H14), C12(H12), C7(H7), C5(H5), C6(H6)
;
_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 0.48181(2) 0.46604(2) 0.64290(2) 0.02538(7) Uani 1 1 d . . . . .
Br1 Br 1.32098(3) 0.55791(2) 0.94578(3) 0.03830(9) Uani 1 1 d . . . . .
O3 O 0.2897(2) 0.54140(12) 0.57993(18) 0.0310(4) Uani 1 1 d . . . . .
O2 O 0.2945(3) 0.30922(15) 0.5273(2) 0.0525(6) Uani 1 1 d . . . . .
N1 N 0.6121(2) 0.57612(14) 0.71890(19) 0.0256(4) Uani 1 1 d . . . . .
C8 C 0.3919(3) 0.67991(17) 0.6720(2) 0.0275(5) Uani 1 1 d . . . . .
C9 C 0.5515(3) 0.65286(17) 0.7231(2) 0.0278(5) Uani 1 1 d . . . . .
H9 H 0.621256 0.696562 0.765190 0.033 Uiso 1 1 calc R U . . .
O1 O 0.7326(3) 0.33607(16) 0.7479(3) 0.0616(7) Uani 1 1 d . . . . .
C3 C 0.2713(3) 0.62432(17) 0.6005(2) 0.0268(5) Uani 1 1 d . . . . .
C13 C 1.1006(3) 0.56377(17) 0.8764(2) 0.0288(5) Uani 1 1 d . . . . .
C15 C 0.8720(3) 0.52964(17) 0.7091(2) 0.0289(5) Uani 1 1 d . . . . .
H15 H 0.825229 0.504361 0.629867 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1211(3) 0.66152(19) 0.5499(3) 0.0361(6) Uani 1 1 d . . . . .
H4 H 0.040297 0.626651 0.499867 0.043 Uiso 1 1 calc R U . . .
C11 C 0.8489(3) 0.60850(18) 0.8918(2) 0.0313(5) Uani 1 1 d . . . . .
H11 H 0.786490 0.636155 0.936685 0.038 Uiso 1 1 calc R U . . .
C14 C 1.0339(3) 0.52549(17) 0.7605(3) 0.0296(5) Uani 1 1 d . . . . .
H14 H 1.096822 0.497013 0.716844 0.036 Uiso 1 1 calc R U . . .
C12 C 1.0111(3) 0.60505(18) 0.9430(2) 0.0325(5) Uani 1 1 d . . . . .
H12 H 1.058536 0.630598 1.021863 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7795(3) 0.57124(16) 0.7750(2) 0.0258(5) Uani 1 1 d . . . . .
C7 C 0.3564(3) 0.76860(18) 0.6916(3) 0.0341(5) Uani 1 1 d . . . . .
H7 H 0.436368 0.805355 0.738606 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3614(3) 0.36828(19) 0.5708(3) 0.0339(6) Uani 1 1 d . . . . .
C1 C 0.6408(3) 0.38752(18) 0.7069(3) 0.0367(6) Uani 1 1 d . . . . .
C5 C 0.0909(3) 0.7471(2) 0.5723(3) 0.0397(6) Uani 1 1 d . . . . .
H5 H -0.010766 0.769439 0.538997 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2092(4) 0.80204(18) 0.6441(3) 0.0389(6) Uani 1 1 d . . . . .
H6 H 0.187513 0.860735 0.659182 0.047 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 O3 2.0154(18) . ?
Rh1 N1 2.079(2) . ?
Rh1 C2 1.878(3) . ?
Rh1 C1 1.837(3) . ?
Br1 C13 1.897(2) . ?
O3 C3 1.303(3) . ?
O2 C2 1.112(4) . ?
N1 C9 1.294(3) . ?
N1 C10 1.446(3) . ?
C8 C9 1.435(3) . ?
C8 C3 1.421(4) . ?
C8 C7 1.419(4) . ?
C9 H9 0.9400 . ?
O1 C1 1.131(4) . ?
C3 C4 1.415(3) . ?
C13 C14 1.381(4) . ?
C13 C12 1.377(4) . ?
C15 H15 0.9400 . ?
C15 C14 1.394(4) . ?
C15 C10 1.394(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.368(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.396(4) . ?
C11 C10 1.387(4) . ?
C14 H14 0.9400 . ?
C12 H12 0.9400 . ?
C7 H7 0.9400 . ?
C7 C6 1.366(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.405(5) . ?
C6 H6 0.9400 . ?

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
O3 Rh1 N1 90.15(8) . . ?
C2 Rh1 O3 88.72(10) . . ?
C2 Rh1 N1 178.57(10) . . ?
C1 Rh1 O3 172.74(11) . . ?
C1 Rh1 N1 95.05(10) . . ?
C1 Rh1 C2 86.15(12) . . ?
C3 O3 Rh1 128.93(16) . . ?
C9 N1 Rh1 123.63(17) . . ?
C9 N1 C10 114.8(2) . . ?
C10 N1 Rh1 121.52(16) . . ?
C3 C8 C9 123.9(2) . . ?
C7 C8 C9 116.8(2) . . ?
C7 C8 C3 119.2(2) . . ?
N1 C9 C8 128.4(2) . . ?
N1 C9 H9 115.8 . . ?
C8 C9 H9 115.8 . . ?
O3 C3 C8 124.3(2) . . ?
O3 C3 C4 118.1(2) . . ?
C4 C3 C8 117.6(2) . . ?
C14 C13 Br1 118.9(2) . . ?
C12 C13 Br1 119.46(19) . . ?
C12 C13 C14 121.7(2) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.0(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C15 C10 N1 119.1(2) . . ?
C11 C10 N1 121.1(2) . . ?
C11 C10 C15 119.8(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.8(3) . . ?
C6 C7 H7 119.1 . . ?
O2 C2 Rh1 177.6(3) . . ?
O1 C1 Rh1 176.1(3) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?

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 O3 C3 C8 2.0(4) . . . . ?
Rh1 O3 C3 C4 -177.04(18) . . . . ?
Rh1 N1 C9 C8 -4.4(4) . . . . ?
Rh1 N1 C10 C15 49.0(3) . . . . ?
Rh1 N1 C10 C11 -132.1(2) . . . . ?
Br1 C13 C14 C15 -179.97(19) . . . . ?
Br1 C13 C12 C11 -179.5(2) . . . . ?
O3 C3 C4 C5 177.0(3) . . . . ?
C8 C3 C4 C5 -2.1(4) . . . . ?
C8 C7 C6 C5 -1.0(4) . . . . ?
C9 N1 C10 C15 -132.7(2) . . . . ?
C9 N1 C10 C11 46.2(3) . . . . ?
C9 C8 C3 O3 4.5(4) . . . . ?
C9 C8 C3 C4 -176.5(2) . . . . ?
C9 C8 C7 C6 178.2(2) . . . . ?
C3 C8 C9 N1 -3.0(4) . . . . ?
C3 C8 C7 C6 0.3(4) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C14 C13 C12 C11 -0.2(4) . . . . ?
C14 C15 C10 N1 178.9(2) . . . . ?
C14 C15 C10 C11 0.0(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C12 C11 C10 N1 -178.4(2) . . . . ?
C12 C11 C10 C15 0.5(4) . . . . ?
C10 N1 C9 C8 177.3(2) . . . . ?
C10 C15 C14 C13 -0.6(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C7 C8 C9 N1 179.2(2) . . . . ?
C7 C8 C3 O3 -177.8(2) . . . . ?
C7 C8 C3 C4 1.3(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 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.834
