# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1965460'
loop_
_audit_author_name
_audit_author_address
'Kamal Nayan Sharma'
;Malaviya National Institute of Technology Jaipur
India
;
_audit_update_record             
;
2019-11-13 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H26 Br Cl N2 Rh Se, F6 P'
_chemical_formula_sum            'C21 H26 Br Cl F6 N2 P Rh Se'
_chemical_formula_weight         748.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3467(19)
_cell_length_b                   11.887(2)
_cell_length_c                   11.887(2)
_cell_angle_alpha                97.25
_cell_angle_beta                 97.072(2)
_cell_angle_gamma                97.072(2)
_cell_volume                     1287.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2188
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.852
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   
;
 ?
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   0.1
_exptl_transmission_factor_min   0.0
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.744
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                3454
_reflns_number_total             4496
_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       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br1 Br 0.69267(6) 1.10270(5) 1.08082(5) 0.03240(15) Uani 1 1 d . . . . .
C1 C 0.5656(6) 0.9925(5) 0.6844(4) 0.0318(13) Uani 1 1 d . . . . .
H1 H 0.659705 1.018380 0.721223 0.038 Uiso 1 1 calc R . . . .
C2 C 0.4539(6) 1.0594(5) 0.6974(5) 0.0378(14) Uani 1 1 d . . . . .
H2 H 0.474270 1.131325 0.741680 0.045 Uiso 1 1 calc R . . . .
C3 C 0.3146(6) 1.0194(5) 0.6453(5) 0.0399(15) Uani 1 1 d . . . . .
H3 H 0.240810 1.063798 0.655967 0.048 Uiso 1 1 calc R . . . .
C4 C 0.2829(6) 0.9150(5) 0.5776(5) 0.0413(15) Uani 1 1 d . . . . .
H4 H 0.188448 0.889534 0.541186 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3921(5) 0.8472(5) 0.5635(5) 0.0323(13) Uani 1 1 d . . . . .
H5 H 0.370902 0.775409 0.519147 0.039 Uiso 1 1 calc R . . . .
C6 C 0.5335(5) 0.8878(4) 0.6162(4) 0.0233(11) Uani 1 1 d . . . . .
C7 C 0.8553(5) 0.8960(4) 0.6217(4) 0.0293(12) Uani 1 1 d . . . . .
H7A H 0.917012 0.877073 0.564158 0.035 Uiso 1 1 calc R . . . .
H7B H 0.830243 0.971686 0.613808 0.035 Uiso 1 1 calc R . . . .
C8 C 0.9423(5) 0.9012(4) 0.7385(4) 0.0262(12) Uani 1 1 d . . . . .
H8A H 0.982217 0.829863 0.741605 0.031 Uiso 1 1 calc R . . . .
H8B H 1.023584 0.962324 0.747645 0.031 Uiso 1 1 calc R . . . .
C9 C 0.8577(5) 1.0180(4) 0.9031(4) 0.0250(12) Uani 1 1 d . . . . .
H9 H 0.914692 1.087733 0.902508 0.030 Uiso 1 1 calc R . . . .
C10 C 0.7560(5) 0.9966(4) 0.9738(4) 0.0244(11) Uani 1 1 d . . . . .
C11 C 0.6967(5) 0.8821(4) 0.9427(4) 0.0240(12) Uani 1 1 d . . . . .
H11 H 0.623890 0.843933 0.976296 0.029 Uiso 1 1 calc R . . . .
C12 C 0.7432(5) 0.5377(4) 0.8522(4) 0.0236(11) Uani 1 1 d . . . . .
C13 C 0.6654(5) 0.4886(4) 0.7415(4) 0.0262(12) Uani 1 1 d . . . . .
C14 C 0.7513(5) 0.5198(4) 0.6559(4) 0.0254(12) Uani 1 1 d . . . . .
C15 C 0.8859(5) 0.5851(4) 0.7138(4) 0.0251(12) Uani 1 1 d . . . . .
C16 C 0.8805(5) 0.5941(4) 0.8346(4) 0.0221(11) Uani 1 1 d . . . . .
C17 C 0.6913(6) 0.5248(5) 0.9640(4) 0.0359(14) Uani 1 1 d . . . . .
H17A H 0.595659 0.546493 0.962908 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.756819 0.573023 1.024497 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.688100 0.446376 0.976740 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.5212(5) 0.4129(5) 0.7224(5) 0.0372(14) Uani 1 1 d . . . . .
H18A H 0.535157 0.338079 0.740043 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.478671 0.407122 0.643756 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.457462 0.445122 0.771085 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.7143(6) 0.4845(5) 0.5289(4) 0.0378(14) Uani 1 1 d . . . . .
H19A H 0.758928 0.418214 0.506456 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.749640 0.546052 0.490099 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.610515 0.466554 0.509015 0.057 Uiso 1 1 calc GR . . . .
C20 C 1.0148(5) 0.6177(5) 0.6554(5) 0.0344(14) Uani 1 1 d . . . . .
H20A H 1.086334 0.670246 0.707723 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.984505 0.653316 0.590028 0.052 Uiso 1 1 calc GR . . . .
H20C H 1.056212 0.550257 0.630838 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.9998(5) 0.6517(5) 0.9262(4) 0.0317(13) Uani 1 1 d . . . . .
H21A H 0.958709 0.689415 0.988238 0.048 Uiso 1 1 calc GR . . . .
H21B H 1.061949 0.707173 0.895632 0.048 Uiso 1 1 calc GR . . . .
H21C H 1.055659 0.595649 0.953614 0.048 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.45618(13) 0.68285(11) 0.78343(11) 0.0294(3) Uani 1 1 d . . . . .
F1 F 0.8270(4) 0.7016(3) 0.3323(3) 0.0698(11) Uani 1 1 d . . . . .
F2 F 0.8927(4) 0.7839(3) 0.1824(3) 0.0534(10) Uani 1 1 d . . . . .
F3 F 0.9509(5) 0.6097(3) 0.2088(3) 0.0698(12) Uani 1 1 d . . . . .
F4 F 1.1241(4) 0.7650(4) 0.2398(4) 0.0877(15) Uani 1 1 d . . . . .
F5 F 1.0601(4) 0.6808(3) 0.3877(3) 0.0556(10) Uani 1 1 d . . . . .
F6 F 0.9958(4) 0.8542(3) 0.3624(3) 0.0542(10) Uani 1 1 d . . . . .
N1 N 0.8603(4) 0.9201(3) 0.8348(3) 0.0214(9) Uani 1 1 d . . . . .
N2 N 0.7610(4) 0.8352(3) 0.8566(3) 0.0218(9) Uani 1 1 d . . . . .
P1 P 0.97461(15) 0.73110(12) 0.28485(12) 0.0289(3) Uani 1 1 d . . . . .
Rh1 Rh 0.70341(4) 0.67384(3) 0.75417(3) 0.01998(12) Uani 1 1 d . . . . .
Se1 Se 0.67567(5) 0.78599(4) 0.58908(4) 0.02335(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C10 1.877(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.400(7) . ?
C1 C6 1.375(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(7) . ?
C6 Se1 1.933(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.510(6) . ?
C7 Se1 1.963(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N1 1.464(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(7) . ?
C9 N1 1.337(6) . ?
C10 C11 1.390(7) . ?
C11 H11 0.9300 . ?
C11 N2 1.346(6) . ?
C12 C13 1.438(7) . ?
C12 C16 1.424(6) . ?
C12 C17 1.490(7) . ?
C12 Rh1 2.152(5) . ?
C13 C14 1.429(7) . ?
C13 C18 1.501(7) . ?
C13 Rh1 2.170(5) . ?
C14 C15 1.439(7) . ?
C14 C19 1.500(7) . ?
C14 Rh1 2.170(5) . ?
C15 C16 1.433(7) . ?
C15 C20 1.498(7) . ?
C15 Rh1 2.184(4) . ?
C16 C21 1.491(6) . ?
C16 Rh1 2.185(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cl1 Rh1 2.3920(13) . ?
F1 P1 1.571(4) . ?
F2 P1 1.595(3) . ?
F3 P1 1.578(4) . ?
F4 P1 1.581(4) . ?
F5 P1 1.598(3) . ?
F6 P1 1.604(3) . ?
N1 N2 1.357(5) . ?
N2 Rh1 2.108(4) . ?
Rh1 Se1 2.5134(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C6 C1 C2 118.8(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.9(5) . . ?
C1 C6 Se1 123.7(4) . . ?
C5 C6 Se1 115.4(4) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C8 C7 Se1 115.6(3) . . ?
Se1 C7 H7A 108.4 . . ?
Se1 C7 H7B 108.4 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N1 C8 C7 114.9(4) . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
C10 C9 H9 126.3 . . ?
N1 C9 H9 126.3 . . ?
N1 C9 C10 107.4(4) . . ?
C9 C10 Br1 127.4(4) . . ?
C9 C10 C11 106.3(4) . . ?
C11 C10 Br1 126.0(4) . . ?
C10 C11 H11 125.3 . . ?
N2 C11 C10 109.4(4) . . ?
N2 C11 H11 125.3 . . ?
C13 C12 C17 125.4(4) . . ?
C13 C12 Rh1 71.3(3) . . ?
C16 C12 C13 107.4(4) . . ?
C16 C12 C17 127.1(4) . . ?
C16 C12 Rh1 72.1(3) . . ?
C17 C12 Rh1 124.8(3) . . ?
C12 C13 C18 124.6(5) . . ?
C12 C13 Rh1 69.9(3) . . ?
C14 C13 C12 108.6(4) . . ?
C14 C13 C18 126.8(5) . . ?
C14 C13 Rh1 70.8(3) . . ?
C18 C13 Rh1 127.3(3) . . ?
C13 C14 C15 107.6(4) . . ?
C13 C14 C19 126.7(5) . . ?
C13 C14 Rh1 70.8(3) . . ?
C15 C14 C19 125.6(5) . . ?
C15 C14 Rh1 71.2(3) . . ?
C19 C14 Rh1 126.7(3) . . ?
C14 C15 C20 123.9(5) . . ?
C14 C15 Rh1 70.2(3) . . ?
C16 C15 C14 107.7(4) . . ?
C16 C15 C20 127.6(5) . . ?
C16 C15 Rh1 70.9(3) . . ?
C20 C15 Rh1 132.3(3) . . ?
C12 C16 C15 108.7(4) . . ?
C12 C16 C21 125.9(4) . . ?
C12 C16 Rh1 69.6(3) . . ?
C15 C16 C21 125.5(4) . . ?
C15 C16 Rh1 70.8(3) . . ?
C21 C16 Rh1 126.2(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 N1 C8 128.1(4) . . ?
C9 N1 N2 111.1(4) . . ?
N2 N1 C8 120.4(4) . . ?
C11 N2 N1 105.8(4) . . ?
C11 N2 Rh1 129.0(3) . . ?
N1 N2 Rh1 124.5(3) . . ?
F1 P1 F2 90.7(2) . . ?
F1 P1 F3 90.7(2) . . ?
F1 P1 F4 178.0(3) . . ?
F1 P1 F5 90.5(2) . . ?
F1 P1 F6 88.4(2) . . ?
F2 P1 F5 178.5(2) . . ?
F2 P1 F6 89.21(18) . . ?
F3 P1 F2 90.54(18) . . ?
F3 P1 F4 91.3(3) . . ?
F3 P1 F5 90.38(18) . . ?
F3 P1 F6 179.0(2) . . ?
F4 P1 F2 89.4(2) . . ?
F4 P1 F5 89.4(2) . . ?
F4 P1 F6 89.6(2) . . ?
F5 P1 F6 89.89(18) . . ?
C12 Rh1 C13 38.86(18) . . ?
C12 Rh1 C14 65.17(19) . . ?
C12 Rh1 C15 64.73(18) . . ?
C12 Rh1 C16 38.32(17) . . ?
C12 Rh1 Cl1 98.08(13) . . ?
C12 Rh1 Se1 161.28(13) . . ?
C13 Rh1 C15 64.20(18) . . ?
C13 Rh1 C16 63.96(17) . . ?
C13 Rh1 Cl1 90.19(13) . . ?
C13 Rh1 Se1 125.55(14) . . ?
C14 Rh1 C13 38.45(19) . . ?
C14 Rh1 C15 38.60(18) . . ?
C14 Rh1 C16 64.37(18) . . ?
C14 Rh1 Cl1 117.78(14) . . ?
C14 Rh1 Se1 96.13(13) . . ?
C15 Rh1 C16 38.30(17) . . ?
C15 Rh1 Cl1 154.14(14) . . ?
C15 Rh1 Se1 100.55(13) . . ?
C16 Rh1 Cl1 134.37(13) . . ?
C16 Rh1 Se1 134.29(13) . . ?
Cl1 Rh1 Se1 91.30(4) . . ?
N2 Rh1 C12 111.08(17) . . ?
N2 Rh1 C13 149.21(17) . . ?
N2 Rh1 C14 153.75(17) . . ?
N2 Rh1 C15 115.30(17) . . ?
N2 Rh1 C16 96.09(16) . . ?
N2 Rh1 Cl1 88.34(11) . . ?
N2 Rh1 Se1 85.23(11) . . ?
C6 Se1 C7 100.3(2) . . ?
C6 Se1 Rh1 108.18(14) . . ?
C7 Se1 Rh1 101.58(14) . . ?

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
Br1 C10 C11 N2 174.5(3) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C2 C1 C6 C5 -1.8(8) . . . . ?
C2 C1 C6 Se1 179.6(4) . . . . ?
C2 C3 C4 C5 1.5(9) . . . . ?
C3 C4 C5 C6 -1.6(8) . . . . ?
C4 C5 C6 C1 1.7(8) . . . . ?
C4 C5 C6 Se1 -179.6(4) . . . . ?
C6 C1 C2 C3 1.7(8) . . . . ?
C7 C8 N1 C9 -100.0(6) . . . . ?
C7 C8 N1 N2 72.7(5) . . . . ?
C8 N1 N2 C11 -174.8(4) . . . . ?
C8 N1 N2 Rh1 -3.6(5) . . . . ?
C9 C10 C11 N2 0.5(5) . . . . ?
C9 N1 N2 C11 -1.0(5) . . . . ?
C9 N1 N2 Rh1 170.2(3) . . . . ?
C10 C9 N1 C8 174.5(4) . . . . ?
C10 C9 N1 N2 1.3(5) . . . . ?
C10 C11 N2 N1 0.3(5) . . . . ?
C10 C11 N2 Rh1 -170.4(3) . . . . ?
C12 C13 C14 C15 2.2(5) . . . . ?
C12 C13 C14 C19 178.1(5) . . . . ?
C12 C13 C14 Rh1 -59.9(3) . . . . ?
C13 C12 C16 C15 2.7(5) . . . . ?
C13 C12 C16 C21 -176.6(4) . . . . ?
C13 C12 C16 Rh1 62.9(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C13 C14 C15 C20 169.8(4) . . . . ?
C13 C14 C15 Rh1 -61.8(3) . . . . ?
C14 C15 C16 C12 -1.3(5) . . . . ?
C14 C15 C16 C21 177.9(4) . . . . ?
C14 C15 C16 Rh1 -60.8(3) . . . . ?
C16 C12 C13 C14 -3.0(5) . . . . ?
C16 C12 C13 C18 174.4(5) . . . . ?
C16 C12 C13 Rh1 -63.5(3) . . . . ?
C17 C12 C13 C14 -179.6(5) . . . . ?
C17 C12 C13 C18 -2.2(8) . . . . ?
C17 C12 C13 Rh1 119.9(5) . . . . ?
C17 C12 C16 C15 179.2(5) . . . . ?
C17 C12 C16 C21 -0.1(8) . . . . ?
C17 C12 C16 Rh1 -120.6(5) . . . . ?
C18 C13 C14 C15 -175.1(5) . . . . ?
C18 C13 C14 C19 0.8(8) . . . . ?
C18 C13 C14 Rh1 122.8(5) . . . . ?
C19 C14 C15 C16 -176.5(4) . . . . ?
C19 C14 C15 C20 -6.1(7) . . . . ?
C19 C14 C15 Rh1 122.2(5) . . . . ?
C20 C15 C16 C12 -171.3(4) . . . . ?
C20 C15 C16 C21 8.0(8) . . . . ?
C20 C15 C16 Rh1 129.3(5) . . . . ?
N1 C9 C10 Br1 -175.0(3) . . . . ?
N1 C9 C10 C11 -1.1(5) . . . . ?
Rh1 C12 C13 C14 60.5(3) . . . . ?
Rh1 C12 C13 C18 -122.1(5) . . . . ?
Rh1 C12 C16 C15 -60.2(3) . . . . ?
Rh1 C12 C16 C21 120.5(5) . . . . ?
Rh1 C13 C14 C15 62.1(3) . . . . ?
Rh1 C13 C14 C19 -122.0(5) . . . . ?
Rh1 C14 C15 C16 61.3(3) . . . . ?
Rh1 C14 C15 C20 -128.3(4) . . . . ?
Rh1 C15 C16 C12 59.5(3) . . . . ?
Rh1 C15 C16 C21 -121.3(5) . . . . ?
Se1 C7 C8 N1 -53.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol and acetonitrile'
####################################################################### 
# 
# 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_Complex1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1981424'
loop_
_audit_author_name
_audit_author_address
'Kamal Nayan Sharma'
;Malaviya National Institute of Technology Jaipur
India
;
_audit_update_record             
;
2020-02-02 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H26 Br Cl N2 Rh S, F6 P'
_chemical_formula_sum            'C21 H26 Br Cl F6 N2 P Rh S'
_chemical_formula_weight         701.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.562(3)
_cell_length_b                   11.151(2)
_cell_length_c                   19.041(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.874(3)
_cell_angle_gamma                90
_cell_volume                     2666.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.108
_shelx_estimated_absorpt_T_min   0.180
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11514
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4142
_reflns_number_total             4650
_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       'SAINT v6.28A (Bruker, 2002)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 1770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+4.5968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.84900(14) 0.92914(14) 0.16676(9) 0.0865(6) Uani 1 1 d . . . . .
C1 C 0.9586(11) 0.3180(12) -0.1662(7) 0.061(3) Uani 1 1 d . . . . .
H1 H 0.900050 0.266954 -0.166920 0.073 Uiso 1 1 calc R . . . .
C2 C 1.0446(13) 0.2906(14) -0.2055(8) 0.080(4) Uani 1 1 d . . . . .
H2 H 1.046288 0.219093 -0.230523 0.096 Uiso 1 1 calc R . . . .
C3 C 1.1262(14) 0.368(2) -0.2076(8) 0.095(5) Uani 1 1 d . . . . .
H3 H 1.183015 0.351186 -0.236214 0.114 Uiso 1 1 calc R . . . .
C4 C 1.1268(12) 0.4704(17) -0.1681(8) 0.088(5) Uani 1 1 d . . . . .
H4 H 1.184848 0.522007 -0.169564 0.105 Uiso 1 1 calc R . . . .
C5 C 1.0443(10) 0.4980(12) -0.1270(7) 0.059(3) Uani 1 1 d . . . . .
H5 H 1.045192 0.567455 -0.099937 0.071 Uiso 1 1 calc R . . . .
C6 C 0.9576(10) 0.4189(10) -0.1262(6) 0.048(3) Uani 1 1 d . . . . .
C7 C 0.8103(12) 0.6005(11) -0.0979(6) 0.062(4) Uani 1 1 d . . . . .
H7A H 0.874185 0.649149 -0.093424 0.075 Uiso 1 1 calc R . . . .
H7B H 0.783832 0.605357 -0.146281 0.075 Uiso 1 1 calc R . . . .
C8 C 0.7286(10) 0.6478(12) -0.0506(6) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.690108 0.712686 -0.073896 0.071 Uiso 1 1 calc R . . . .
H8B H 0.677993 0.584800 -0.040684 0.071 Uiso 1 1 calc R . . . .
C9 C 0.7713(8) 0.8041(9) 0.0415(6) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.737106 0.869741 0.020844 0.053 Uiso 1 1 calc R . . . .
C10 C 0.8263(10) 0.8009(10) 0.1046(6) 0.051(3) Uani 1 1 d . . . . .
C11 C 0.8631(10) 0.6875(12) 0.1118(6) 0.058(3) Uani 1 1 d . . . . .
H11 H 0.904913 0.660958 0.149856 0.069 Uiso 1 1 calc R . . . .
C12 C 0.7352(8) 0.3319(10) 0.0809(6) 0.051(3) Uani 1 1 d . . . . .
C13 C 0.7837(14) 0.3816(13) 0.1385(7) 0.070(4) Uani 1 1 d . . . . .
C14 C 0.8851(17) 0.3428(17) 0.1452(9) 0.096(6) Uani 1 1 d . . . . .
C15 C 0.9052(11) 0.2613(14) 0.0866(12) 0.095(7) Uani 1 1 d . . . . .
C16 C 0.8056(10) 0.2552(9) 0.0467(7) 0.052(3) Uani 1 1 d . . . . .
C17 C 0.6194(12) 0.3448(16) 0.0600(12) 0.119(8) Uani 1 1 d . . . . .
H17A H 0.579532 0.281337 0.080872 0.179 Uiso 1 1 calc GR . . . .
H17B H 0.610874 0.340566 0.009799 0.179 Uiso 1 1 calc GR . . . .
H17C H 0.593661 0.420745 0.076095 0.179 Uiso 1 1 calc GR . . . .
C18 C 0.733(2) 0.4635(18) 0.1913(13) 0.149(11) Uani 1 1 d . . . . .
H18A H 0.728325 0.543235 0.172419 0.223 Uiso 1 1 calc GR . . . .
H18B H 0.776171 0.464600 0.233966 0.223 Uiso 1 1 calc GR . . . .
H18C H 0.663224 0.434816 0.201079 0.223 Uiso 1 1 calc GR . . . .
C19 C 0.978(3) 0.361(3) 0.1975(15) 0.24(2) Uani 1 1 d . . . . .
H19A H 1.030570 0.299934 0.191046 0.353 Uiso 1 1 calc GR . . . .
H19B H 0.953120 0.357414 0.244484 0.353 Uiso 1 1 calc GR . . . .
H19C H 1.009743 0.438538 0.189786 0.353 Uiso 1 1 calc GR . . . .
C20 C 1.0014(15) 0.1864(18) 0.073(2) 0.219(19) Uani 1 1 d . . . . .
H20A H 0.995044 0.153574 0.026098 0.329 Uiso 1 1 calc GR . . . .
H20B H 1.006447 0.122236 0.106250 0.329 Uiso 1 1 calc GR . . . .
H20C H 1.064119 0.235299 0.076710 0.329 Uiso 1 1 calc GR . . . .
C21 C 0.7762(19) 0.1783(15) -0.0154(9) 0.136(10) Uani 1 1 d . . . . .
H21A H 0.735503 0.224686 -0.049181 0.204 Uiso 1 1 calc GR . . . .
H21B H 0.734500 0.111448 -0.000420 0.204 Uiso 1 1 calc GR . . . .
H21C H 0.839797 0.149539 -0.036354 0.204 Uiso 1 1 calc GR . . . .
Cl1 Cl 1.0505(2) 0.5007(3) 0.04789(17) 0.0550(7) Uani 1 1 d . . . . .
F1 F 0.8988(12) 0.8511(14) 0.7973(9) 0.168(6) Uani 1 1 d . . . . .
F2 F 1.0383(15) 0.9560(15) 0.7914(12) 0.220(11) Uani 1 1 d . . . . .
F3 F 0.9006(9) 1.0355(8) 0.8397(6) 0.105(3) Uani 1 1 d . . . . .
F4 F 1.0395(17) 0.9875(15) 0.9021(13) 0.230(10) Uani 1 1 d . . . . .
F5 F 0.8954(15) 0.8800(14) 0.9066(9) 0.188(7) Uani 1 1 d . . . . .
F6 F 1.0401(10) 0.8019(10) 0.8604(7) 0.137(4) Uani 1 1 d . . . . .
N1 N 0.8331(6) 0.6199(8) 0.0592(4) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.7772(7) 0.6916(8) 0.0156(4) 0.046(2) Uani 1 1 d . . . . .
P1 P 0.9729(3) 0.9189(3) 0.85081(19) 0.0632(9) Uani 1 1 d . . . . .
Rh1 Rh 0.86987(3) 0.43506(6) 0.04726(3) 0.0339(2) Uani 1 1 d . . . . .
S1 S 0.8423(2) 0.4477(2) -0.07685(14) 0.0432(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C10 1.872(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(19) . ?
C1 C6 1.358(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.34(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.37(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.355(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(17) . ?
C6 S1 1.782(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.485(18) . ?
C7 S1 1.792(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N2 1.466(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(16) . ?
C9 N2 1.351(13) . ?
C10 C11 1.352(17) . ?
C11 H11 0.9300 . ?
C11 N1 1.298(14) . ?
C12 C13 1.357(18) . ?
C12 C16 1.405(16) . ?
C12 C17 1.503(19) . ?
C12 Rh1 2.160(9) . ?
C13 C14 1.35(2) . ?
C13 C18 1.51(2) . ?
C13 Rh1 2.161(11) . ?
C14 C15 1.47(3) . ?
C14 C19 1.53(3) . ?
C14 Rh1 2.132(12) . ?
C15 C16 1.44(2) . ?
C15 C20 1.50(2) . ?
C15 Rh1 2.119(12) . ?
C16 C21 1.50(2) . ?
C16 Rh1 2.162(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cl1 Rh1 2.385(3) . ?
F1 P1 1.554(13) . ?
F2 P1 1.478(14) . ?
F3 P1 1.597(10) . ?
F4 P1 1.478(14) . ?
F5 P1 1.527(13) . ?
F6 P1 1.561(10) . ?
N1 N2 1.336(12) . ?
N1 Rh1 2.127(9) . ?
Rh1 S1 2.381(3) . ?

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
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C6 C1 C2 120.9(14) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(14) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(13) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(15) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(13) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 119.6(12) . . ?
C1 C6 S1 117.9(10) . . ?
C5 C6 S1 122.5(9) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 S1 110.8(9) . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N2 C8 C7 111.3(10) . . ?
N2 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C10 C9 H9 127.3 . . ?
N2 C9 H9 127.3 . . ?
N2 C9 C10 105.4(9) . . ?
C9 C10 Br1 126.7(9) . . ?
C11 C10 Br1 127.4(10) . . ?
C11 C10 C9 105.9(10) . . ?
C10 C11 H11 124.0 . . ?
N1 C11 C10 112.1(11) . . ?
N1 C11 H11 124.0 . . ?
C13 C12 C16 110.5(12) . . ?
C13 C12 C17 125.5(14) . . ?
C13 C12 Rh1 71.7(7) . . ?
C16 C12 C17 123.7(14) . . ?
C16 C12 Rh1 71.1(5) . . ?
C17 C12 Rh1 129.2(9) . . ?
C12 C13 C18 126.7(19) . . ?
C12 C13 Rh1 71.7(6) . . ?
C14 C13 C12 110.1(14) . . ?
C14 C13 C18 123(2) . . ?
C14 C13 Rh1 70.6(7) . . ?
C18 C13 Rh1 126.8(11) . . ?
C13 C14 C15 108.3(15) . . ?
C13 C14 C19 136(3) . . ?
C13 C14 Rh1 72.9(8) . . ?
C15 C14 C19 116(3) . . ?
C15 C14 Rh1 69.4(8) . . ?
C19 C14 Rh1 123.3(12) . . ?
C14 C15 C20 130(2) . . ?
C14 C15 Rh1 70.3(8) . . ?
C16 C15 C14 105.2(13) . . ?
C16 C15 C20 125(2) . . ?
C16 C15 Rh1 71.9(7) . . ?
C20 C15 Rh1 127.4(11) . . ?
C12 C16 C15 105.9(13) . . ?
C12 C16 C21 124.9(14) . . ?
C12 C16 Rh1 71.0(6) . . ?
C15 C16 C21 129.0(17) . . ?
C15 C16 Rh1 68.7(7) . . ?
C21 C16 Rh1 128.1(9) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 N1 N2 105.4(9) . . ?
C11 N1 Rh1 125.9(8) . . ?
N2 N1 Rh1 128.7(7) . . ?
C9 N2 C8 126.7(10) . . ?
N1 N2 C8 122.0(9) . . ?
N1 N2 C9 111.2(9) . . ?
F1 P1 F3 89.0(7) . . ?
F1 P1 F6 88.9(7) . . ?
F2 P1 F1 88.3(13) . . ?
F2 P1 F3 90.0(7) . . ?
F2 P1 F5 173.9(14) . . ?
F2 P1 F6 90.7(8) . . ?
F4 P1 F1 177.4(10) . . ?
F4 P1 F2 92.6(14) . . ?
F4 P1 F3 88.5(9) . . ?
F4 P1 F5 92.7(14) . . ?
F4 P1 F6 93.6(9) . . ?
F5 P1 F1 86.3(11) . . ?
F5 P1 F3 87.2(7) . . ?
F5 P1 F6 92.0(8) . . ?
F6 P1 F3 177.8(7) . . ?
C12 Rh1 C13 36.6(5) . . ?
C12 Rh1 C16 37.9(4) . . ?
C12 Rh1 Cl1 156.4(3) . . ?
C12 Rh1 S1 103.6(3) . . ?
C13 Rh1 C16 63.3(5) . . ?
C13 Rh1 Cl1 125.6(5) . . ?
C13 Rh1 S1 138.9(5) . . ?
C14 Rh1 C12 62.1(6) . . ?
C14 Rh1 C13 36.5(6) . . ?
C14 Rh1 C16 65.1(6) . . ?
C14 Rh1 Cl1 94.9(5) . . ?
C14 Rh1 S1 154.4(6) . . ?
C15 Rh1 C12 64.2(5) . . ?
C15 Rh1 C13 64.4(6) . . ?
C15 Rh1 C14 40.3(8) . . ?
C15 Rh1 C16 39.4(6) . . ?
C15 Rh1 Cl1 95.2(4) . . ?
C15 Rh1 N1 153.1(7) . . ?
C15 Rh1 S1 115.3(7) . . ?
C16 Rh1 Cl1 129.8(3) . . ?
C16 Rh1 S1 90.5(4) . . ?
N1 Rh1 C12 108.0(4) . . ?
N1 Rh1 C13 93.7(5) . . ?
N1 Rh1 C14 112.8(7) . . ?
N1 Rh1 C16 144.8(4) . . ?
N1 Rh1 Cl1 84.9(2) . . ?
N1 Rh1 S1 91.4(2) . . ?
S1 Rh1 Cl1 95.41(10) . . ?
C6 S1 C7 103.5(6) . . ?
C6 S1 Rh1 114.7(4) . . ?
C7 S1 Rh1 107.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C10 C11 N1 -179.9(8) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C1 C6 S1 C7 -130.5(10) . . . . ?
C1 C6 S1 Rh1 112.5(9) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
C2 C1 C6 S1 179.9(12) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C1 0.0(19) . . . . ?
C4 C5 C6 S1 -177.7(11) . . . . ?
C5 C6 S1 C7 47.2(11) . . . . ?
C5 C6 S1 Rh1 -69.7(11) . . . . ?
C6 C1 C2 C3 -4(2) . . . . ?
C7 C8 N2 C9 120.8(12) . . . . ?
C7 C8 N2 N1 -60.6(14) . . . . ?
C8 C7 S1 C6 -168.8(9) . . . . ?
C8 C7 S1 Rh1 -46.9(10) . . . . ?
C9 C10 C11 N1 -1.6(15) . . . . ?
C10 C9 N2 C8 178.5(11) . . . . ?
C10 C9 N2 N1 -0.2(12) . . . . ?
C10 C11 N1 N2 1.4(13) . . . . ?
C10 C11 N1 Rh1 -179.4(8) . . . . ?
C11 N1 N2 C8 -179.6(11) . . . . ?
C11 N1 N2 C9 -0.7(12) . . . . ?
C12 C13 C14 C15 0.4(15) . . . . ?
C12 C13 C14 C19 -178.3(16) . . . . ?
C12 C13 C14 Rh1 61.1(9) . . . . ?
C13 C12 C16 C15 -1.1(12) . . . . ?
C13 C12 C16 C21 175.0(12) . . . . ?
C13 C12 C16 Rh1 -61.2(8) . . . . ?
C13 C14 C15 C16 -1.1(15) . . . . ?
C13 C14 C15 C20 -174.4(14) . . . . ?
C13 C14 C15 Rh1 62.9(9) . . . . ?
C14 C15 C16 C12 1.3(13) . . . . ?
C14 C15 C16 C21 -174.6(12) . . . . ?
C14 C15 C16 Rh1 62.9(8) . . . . ?
C16 C12 C13 C14 0.4(14) . . . . ?
C16 C12 C13 C18 -176.5(14) . . . . ?
C16 C12 C13 Rh1 60.8(7) . . . . ?
C17 C12 C13 C14 174.0(12) . . . . ?
C17 C12 C13 C18 -3(2) . . . . ?
C17 C12 C13 Rh1 -125.6(12) . . . . ?
C17 C12 C16 C15 -174.9(11) . . . . ?
C17 C12 C16 C21 1.3(18) . . . . ?
C17 C12 C16 Rh1 125.1(11) . . . . ?
C18 C13 C14 C15 177.5(13) . . . . ?
C18 C13 C14 C19 -1(3) . . . . ?
C18 C13 C14 Rh1 -121.9(14) . . . . ?
C19 C14 C15 C16 178.0(12) . . . . ?
C19 C14 C15 C20 5(2) . . . . ?
C19 C14 C15 Rh1 -118.1(13) . . . . ?
C20 C15 C16 C12 175.0(14) . . . . ?
C20 C15 C16 C21 -1(2) . . . . ?
C20 C15 C16 Rh1 -123.4(16) . . . . ?
N2 C9 C10 Br1 179.4(8) . . . . ?
N2 C9 C10 C11 1.0(13) . . . . ?
Rh1 C12 C13 C14 -60.4(9) . . . . ?
Rh1 C12 C13 C18 122.7(15) . . . . ?
Rh1 C12 C16 C15 60.1(7) . . . . ?
Rh1 C12 C16 C21 -123.8(12) . . . . ?
Rh1 C13 C14 C15 -60.6(9) . . . . ?
Rh1 C13 C14 C19 120.6(19) . . . . ?
Rh1 C14 C15 C16 -64.0(8) . . . . ?
Rh1 C14 C15 C20 122.7(16) . . . . ?
Rh1 C15 C16 C12 -61.6(7) . . . . ?
Rh1 C15 C16 C21 122.5(13) . . . . ?
Rh1 N1 N2 C8 1.4(14) . . . . ?
Rh1 N1 N2 C9 -179.8(7) . . . . ?
S1 C7 C8 N2 84.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile and methanol'
