# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cmpd_6_VPX83
_database_code_depnum_ccdc_archive 'CCDC 2248980'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 Br2 N6 O4 Rh2'
_chemical_formula_sum            'C32 H42 Br2 N6 O4 Rh2'
_chemical_formula_weight         940.35

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   11.9388(8)
_cell_length_b                   9.9973(7)
_cell_length_c                   14.8252(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.1460(10)
_cell_angle_gamma                90
_cell_volume                     1690.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5227
_cell_measurement_theta_min      2.494
_cell_measurement_theta_max      28.152

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    3.386
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5582
_exptl_absorpt_correction_T_max  0.6656
_exptl_absorpt_process_details   
;
  Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            19228
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.494
_diffrn_reflns_theta_max         28.538
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4097
_reflns_number_gt                3442
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ENCIFER
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+2.9743P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4097
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.0716(3) 0.2714(3) 0.2748(2) 0.0146(6) Uani 1 1 d . . . . .
C3 C 0.1209(3) 0.4622(3) 0.3577(2) 0.0162(6) Uani 1 1 d . . . . .
H3 H 0.1137 0.5450 0.3869 0.019 Uiso 1 1 calc R U . . .
C4 C 0.2214(3) 0.4043(3) 0.3559(2) 0.0163(6) Uani 1 1 d . . . . .
H4 H 0.2986 0.4367 0.3843 0.020 Uiso 1 1 calc R U . . .
C6 C -0.0987(3) 0.4113(3) 0.2958(2) 0.0180(7) Uani 1 1 d . . . . .
C7 C -0.1441(3) 0.4896(4) 0.2048(3) 0.0236(7) Uani 1 1 d . . . . .
H7A H -0.0972 0.5710 0.2083 0.035 Uiso 1 1 calc R U . . .
H7B H -0.2262 0.5140 0.1956 0.035 Uiso 1 1 calc R U . . .
H7C H -0.1382 0.4345 0.1517 0.035 Uiso 1 1 calc R U . . .
C8 C -0.1675(3) 0.2818(3) 0.2962(2) 0.0190(7) Uani 1 1 d . . . . .
H8A H -0.1647 0.2258 0.2426 0.028 Uiso 1 1 calc R U . . .
H8B H -0.2492 0.3035 0.2910 0.028 Uiso 1 1 calc R U . . .
H8C H -0.1324 0.2332 0.3552 0.028 Uiso 1 1 calc R U . . .
C9 C -0.1081(3) 0.4946(4) 0.3797(3) 0.0267(8) Uani 1 1 d . . . . .
H9A H -0.0737 0.4449 0.4383 0.040 Uiso 1 1 calc R U . . .
H9B H -0.1908 0.5132 0.3729 0.040 Uiso 1 1 calc R U . . .
H9C H -0.0659 0.5791 0.3817 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2687(3) 0.1854(3) 0.2872(2) 0.0171(6) Uani 1 1 d . . . . .
H10A H 0.3507 0.2172 0.3103 0.021 Uiso 1 1 calc R U . . .
H10B H 0.2499 0.1689 0.2185 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2562(3) 0.0564(3) 0.3369(2) 0.0149(6) Uani 1 1 d . . . . .
C13 C 0.1284(3) -0.0891(3) 0.3789(2) 0.0152(6) Uani 1 1 d . . . . .
C14 C 0.2220(3) -0.1585(3) 0.4391(2) 0.0186(7) Uani 1 1 d . . . . .
H14 H 0.2082 -0.2311 0.4758 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3353(3) -0.1204(3) 0.4449(2) 0.0195(7) Uani 1 1 d . . . . .
H15 H 0.4003 -0.1697 0.4826 0.023 Uiso 1 1 calc R U . . .
C16 C 0.3528(3) -0.0088(3) 0.3946(2) 0.0164(6) Uani 1 1 d . . . . .
H16 H 0.4298 0.0220 0.3999 0.020 Uiso 1 1 calc R U . . .
C17 C 0.0036(3) -0.1177(3) 0.3753(2) 0.0200(7) Uani 1 1 d . . . . .
H17A H -0.0414 -0.0332 0.3676 0.024 Uiso 1 1 calc R U . . .
H17B H -0.0334 -0.1764 0.3209 0.024 Uiso 1 1 calc R U . . .
C19 C -0.1125(3) -0.1819(4) 0.4703(3) 0.0224(7) Uani 1 1 d . . . . .
H19A H -0.1382 -0.0896 0.4745 0.034 Uiso 1 1 calc R U . . .
H19B H -0.1121 -0.2306 0.5277 0.034 Uiso 1 1 calc R U . . .
H19C H -0.1664 -0.2258 0.4154 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0724(3) 0.1869(3) 0.1018(2) 0.0177(7) Uani 1 1 d . . . . .
N2 N 0.0283(2) 0.3791(3) 0.30896(19) 0.0137(5) Uani 1 1 d . . . . .
N5 N 0.1902(2) 0.2880(3) 0.30440(19) 0.0141(5) Uani 1 1 d . . . . .
N12 N 0.1456(2) 0.0130(3) 0.32490(18) 0.0144(5) Uani 1 1 d . . . . .
O18 O 0.0027(2) -0.1813(3) 0.46039(17) 0.0228(5) Uani 1 1 d . . . . .
O21 O -0.1206(2) 0.2434(3) 0.03475(17) 0.0264(6) Uani 1 1 d . . . . .
Br1 Br -0.04905(3) -0.12043(3) 0.12871(3) 0.02292(10) Uani 1 1 d . . . . .
Rh1 Rh 0.01292(2) 0.10150(2) 0.20774(2) 0.01256(8) 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
C1 N2 1.355(4) . ?
C1 N5 1.363(4) . ?
C1 Rh1 1.988(3) . ?
C3 C4 1.340(5) . ?
C3 N2 1.402(4) . ?
C3 H3 0.9500 . ?
C4 N5 1.381(4) . ?
C4 H4 0.9500 . ?
C6 N2 1.505(4) . ?
C6 C7 1.515(5) . ?
C6 C9 1.528(5) . ?
C6 C8 1.534(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.461(4) . ?
C10 C11 1.515(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N12 1.350(4) . ?
C11 C16 1.380(4) . ?
C13 N12 1.350(4) . ?
C13 C14 1.392(5) . ?
C13 C17 1.503(4) . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O18 1.415(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 O18 1.426(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O21 1.140(4) . ?
C20 Rh1 1.814(3) . ?
N12 Rh1 2.165(3) . ?
Br1 Rh1 2.5162(4) . ?

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
N2 C1 N5 104.9(3) . . ?
N2 C1 Rh1 138.5(2) . . ?
N5 C1 Rh1 116.3(2) . . ?
C4 C3 N2 108.0(3) . . ?
C4 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?
C3 C4 N5 106.1(3) . . ?
C3 C4 H4 126.9 . . ?
N5 C4 H4 126.9 . . ?
N2 C6 C7 107.9(3) . . ?
N2 C6 C9 108.9(3) . . ?
C7 C6 C9 110.5(3) . . ?
N2 C6 C8 109.8(3) . . ?
C7 C6 C8 112.8(3) . . ?
C9 C6 C8 106.8(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C11 110.6(3) . . ?
N5 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N12 C11 C16 122.5(3) . . ?
N12 C11 C10 116.2(3) . . ?
C16 C11 C10 121.3(3) . . ?
N12 C13 C14 121.6(3) . . ?
N12 C13 C17 116.5(3) . . ?
C14 C13 C17 121.8(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C11 C16 C15 118.7(3) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O18 C17 C13 108.8(3) . . ?
O18 C17 H17A 109.9 . . ?
C13 C17 H17A 109.9 . . ?
O18 C17 H17B 109.9 . . ?
C13 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O21 C20 Rh1 176.3(3) . . ?
C1 N2 C3 109.5(3) . . ?
C1 N2 C6 127.0(3) . . ?
C3 N2 C6 123.5(3) . . ?
C1 N5 C4 111.4(3) . . ?
C1 N5 C10 121.2(3) . . ?
C4 N5 C10 127.2(3) . . ?
C13 N12 C11 118.5(3) . . ?
C13 N12 Rh1 125.6(2) . . ?
C11 N12 Rh1 115.5(2) . . ?
C17 O18 C19 110.8(3) . . ?
C20 Rh1 C1 93.21(14) . . ?
C20 Rh1 N12 168.08(12) . . ?
C1 Rh1 N12 83.17(11) . . ?
C20 Rh1 Br1 89.94(10) . . ?
C1 Rh1 Br1 176.31(9) . . ?
N12 Rh1 Br1 93.36(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
N2 C3 C4 N5 1.3(3) . . . . ?
N5 C10 C11 N12 48.2(4) . . . . ?
N5 C10 C11 C16 -128.9(3) . . . . ?
N12 C13 C14 C15 1.0(5) . . . . ?
C17 C13 C14 C15 -174.7(3) . . . . ?
C13 C14 C15 C16 3.8(5) . . . . ?
N12 C11 C16 C15 -2.4(5) . . . . ?
C10 C11 C16 C15 174.5(3) . . . . ?
C14 C15 C16 C11 -3.2(5) . . . . ?
N12 C13 C17 O18 -154.8(3) . . . . ?
C14 C13 C17 O18 21.1(4) . . . . ?
N5 C1 N2 C3 1.1(3) . . . . ?
Rh1 C1 N2 C3 174.8(3) . . . . ?
N5 C1 N2 C6 179.3(3) . . . . ?
Rh1 C1 N2 C6 -7.1(5) . . . . ?
C4 C3 N2 C1 -1.6(4) . . . . ?
C4 C3 N2 C6 -179.8(3) . . . . ?
C7 C6 N2 C1 -87.6(4) . . . . ?
C9 C6 N2 C1 152.4(3) . . . . ?
C8 C6 N2 C1 35.8(4) . . . . ?
C7 C6 N2 C3 90.3(4) . . . . ?
C9 C6 N2 C3 -29.7(4) . . . . ?
C8 C6 N2 C3 -146.4(3) . . . . ?
N2 C1 N5 C4 -0.3(3) . . . . ?
Rh1 C1 N5 C4 -175.6(2) . . . . ?
N2 C1 N5 C10 175.3(3) . . . . ?
Rh1 C1 N5 C10 0.0(4) . . . . ?
C3 C4 N5 C1 -0.7(4) . . . . ?
C3 C4 N5 C10 -175.9(3) . . . . ?
C11 C10 N5 C1 -62.4(4) . . . . ?
C11 C10 N5 C4 112.4(3) . . . . ?
C14 C13 N12 C11 -6.4(5) . . . . ?
C17 C13 N12 C11 169.5(3) . . . . ?
C14 C13 N12 Rh1 166.1(2) . . . . ?
C17 C13 N12 Rh1 -18.0(4) . . . . ?
C16 C11 N12 C13 7.2(5) . . . . ?
C10 C11 N12 C13 -169.9(3) . . . . ?
C16 C11 N12 Rh1 -166.1(2) . . . . ?
C10 C11 N12 Rh1 16.9(3) . . . . ?
C13 C17 O18 C19 166.2(3) . . . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_cmpd_3_VPX76D
_database_code_depnum_ccdc_archive 'CCDC 2248981'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H33 N3 O Rh, F6 P'
_chemical_formula_sum            'C23 H33 F6 N3 O P Rh'
_chemical_formula_weight         615.40

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'
O O 0.0106 0.0060 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7280(13)
_cell_length_b                   11.3893(15)
_cell_length_c                   12.1763(16)
_cell_angle_alpha                104.166(2)
_cell_angle_beta                 104.253(2)
_cell_angle_gamma                100.643(2)
_cell_volume                     1224.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6326
_cell_measurement_theta_min      2.196
_cell_measurement_theta_max      29.081

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.831
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_process_details   
;

 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 

 within SAINT+ package, v. 6.45.   

;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX-DUO CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            13271
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.812
_diffrn_reflns_theta_max         29.605
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6215
_reflns_number_gt                5578
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+0.7004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6215
_refine_ls_number_parameters     320
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3373(2) 0.10664(18) 0.12915(17) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.2121(2) 0.00110(19) -0.06339(18) 0.0186(4) Uani 1 1 d . . . . .
H3 H 0.1538 -0.0654 -0.1329 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2697(2) 0.1200(2) -0.05843(18) 0.0191(4) Uani 1 1 d . . . . .
H4 H 0.2593 0.1538 -0.1231 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2161(2) -0.12509(18) 0.08351(18) 0.0179(4) Uani 1 1 d . . . . .
C7 C 0.1801(2) -0.0938(2) 0.20062(18) 0.0198(4) Uani 1 1 d . . . . .
H7A H 0.2647 -0.0325 0.2628 0.030 Uiso 1 1 calc R U . . .
H7B H 0.1576 -0.1703 0.2233 0.030 Uiso 1 1 calc R U . . .
H7C H 0.0950 -0.0585 0.1910 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3463(3) -0.1836(2) 0.0906(2) 0.0244(5) Uani 1 1 d . . . . .
H8A H 0.3640 -0.2031 0.0132 0.037 Uiso 1 1 calc R U . . .
H8B H 0.3241 -0.2609 0.1121 0.037 Uiso 1 1 calc R U . . .
H8C H 0.4340 -0.1244 0.1510 0.037 Uiso 1 1 calc R U . . .
C9 C 0.0810(3) -0.2152(2) -0.0132(2) 0.0277(5) Uani 1 1 d . . . . .
H9A H 0.0015 -0.1734 -0.0251 0.042 Uiso 1 1 calc R U . . .
H9B H 0.0496 -0.2893 0.0108 0.042 Uiso 1 1 calc R U . . .
H9C H 0.1050 -0.2410 -0.0876 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4094(2) 0.31928(18) 0.11084(18) 0.0168(4) Uani 1 1 d . . . . .
H10A H 0.4096 0.3584 0.0467 0.020 Uiso 1 1 calc R U . . .
H10B H 0.5119 0.3379 0.1621 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3162(2) 0.37096(18) 0.18341(17) 0.0165(4) Uani 1 1 d . . . . .
C13 C 0.1956(2) 0.3430(2) 0.32203(18) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.1197(2) 0.4302(2) 0.29848(19) 0.0229(4) Uani 1 1 d . . . . .
H14 H 0.0492 0.4477 0.3376 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1464(2) 0.4919(2) 0.2181(2) 0.0236(5) Uani 1 1 d . . . . .
H15 H 0.0984 0.5547 0.2042 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2449(2) 0.46001(19) 0.15810(19) 0.0200(4) Uani 1 1 d . . . . .
H16 H 0.2631 0.4988 0.1005 0.024 Uiso 1 1 calc R U . . .
C17 C 0.1594(2) 0.2665(2) 0.40041(19) 0.0247(5) Uani 1 1 d . . . . .
H17A H 0.2499 0.2522 0.4473 0.030 Uiso 1 1 calc R U . . .
H17B H 0.1140 0.3114 0.4563 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0262(3) 0.0704(2) 0.3960(2) 0.0342(6) Uani 1 1 d . . . . .
H19A H 0.1165 0.0535 0.4379 0.051 Uiso 1 1 calc R U . . .
H19B H -0.0436 -0.0088 0.3436 0.051 Uiso 1 1 calc R U . . .
H19C H -0.0173 0.1121 0.4540 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6124(2) 0.36419(18) 0.43557(18) 0.0165(4) Uani 1 1 d D . . . .
H20 H 0.5937 0.4467 0.4313 0.020 Uiso 1 1 calc R U . . .
C21 C 0.5369(2) 0.30929(18) 0.49875(17) 0.0162(4) Uani 1 1 d . . . . .
H21 H 0.4731 0.3590 0.5310 0.019 Uiso 1 1 calc DR U . . .
C22 C 0.5817(2) 0.22124(19) 0.56669(18) 0.0187(4) Uani 1 1 d . . . . .
H22A H 0.4947 0.1760 0.5820 0.022 Uiso 1 1 calc R U . . .
H22B H 0.6549 0.2706 0.6445 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6478(2) 0.12523(19) 0.49891(18) 0.0182(4) Uani 1 1 d . . . . .
H23A H 0.7541 0.1626 0.5167 0.022 Uiso 1 1 calc R U . . .
H23B H 0.6367 0.0506 0.5272 0.022 Uiso 1 1 calc R U . . .
C24 C 0.5743(2) 0.08417(18) 0.36420(18) 0.0171(4) Uani 1 1 d D . . . .
H24 H 0.5243 -0.0075 0.3294 0.021 Uiso 1 1 calc R U . . .
C25 C 0.6257(2) 0.13603(19) 0.28614(18) 0.0174(4) Uani 1 1 d . . . . .
H25 H 0.6071 0.0743 0.2065 0.021 Uiso 1 1 calc DR U . . .
C26 C 0.7545(2) 0.2483(2) 0.31775(19) 0.0200(4) Uani 1 1 d . . . . .
H26A H 0.7460 0.2822 0.2496 0.024 Uiso 1 1 calc R U . . .
H26B H 0.8465 0.2210 0.3320 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7638(2) 0.35285(19) 0.42853(18) 0.0180(4) Uani 1 1 d . . . . .
H27A H 0.8170 0.3352 0.5006 0.022 Uiso 1 1 calc R U . . .
H27B H 0.8205 0.4337 0.4268 0.022 Uiso 1 1 calc R U . . .
N2 N 0.25386(18) -0.00637(15) 0.05227(14) 0.0154(3) Uani 1 1 d . . . . .
N5 N 0.34673(18) 0.18298(15) 0.05957(14) 0.0152(3) Uani 1 1 d . . . . .
N12 N 0.29759(18) 0.31750(15) 0.26827(15) 0.0159(3) Uani 1 1 d . . . . .
O18 O 0.05974(18) 0.14997(14) 0.32634(14) 0.0248(3) Uani 1 1 d . . . . .
F1 F 1.37619(15) 0.39992(15) 0.86644(13) 0.0361(3) Uani 1 1 d . . . . .
F2 F 1.22645(17) 0.52377(13) 0.82144(13) 0.0345(3) Uani 1 1 d . . . . .
F3 F 1.07504(14) 0.36145(14) 0.66468(12) 0.0310(3) Uani 1 1 d . . . . .
F4 F 1.22373(17) 0.23729(13) 0.70988(14) 0.0344(3) Uani 1 1 d . . . . .
F5 F 1.13459(16) 0.33983(14) 0.84978(13) 0.0327(3) Uani 1 1 d . . . . .
F6 F 1.31718(15) 0.42190(13) 0.68265(12) 0.0294(3) Uani 1 1 d . . . . .
P1 P 1.22574(6) 0.38066(5) 0.76582(5) 0.01931(11) Uani 1 1 d . . . . .
Rh1 Rh 0.44053(2) 0.20180(2) 0.30699(2) 0.01287(5) 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
C1 N2 1.357(2) . ?
C1 N5 1.361(2) . ?
C1 Rh1 2.0618(19) . ?
C3 C4 1.347(3) . ?
C3 N2 1.395(3) . ?
C3 H3 0.9500 . ?
C4 N5 1.381(3) . ?
C4 H4 0.9500 . ?
C6 N2 1.498(3) . ?
C6 C9 1.522(3) . ?
C6 C7 1.525(3) . ?
C6 C8 1.530(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.470(2) . ?
C10 C11 1.512(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N12 1.353(3) . ?
C11 C16 1.383(3) . ?
C13 N12 1.353(3) . ?
C13 C14 1.385(3) . ?
C13 C17 1.501(3) . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O18 1.422(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 O18 1.431(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.366(3) . ?
C20 C27 1.524(3) . ?
C20 Rh1 2.1950(19) . ?
C20 H20 1.0000 . ?
C21 C22 1.507(3) . ?
C21 Rh1 2.2200(19) . ?
C21 H21 1.0000 . ?
C22 C23 1.539(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.531(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.379(3) . ?
C24 Rh1 2.1511(19) . ?
C24 H24 1.0000 . ?
C25 C26 1.511(3) . ?
C25 Rh1 2.121(2) . ?
C25 H25 1.0000 . ?
C26 C27 1.536(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N12 Rh1 2.1331(17) . ?
F1 P1 1.5995(14) . ?
F2 P1 1.6027(15) . ?
F3 P1 1.6044(14) . ?
F4 P1 1.6025(14) . ?
F5 P1 1.6046(14) . ?
F6 P1 1.5999(14) . ?

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
N2 C1 N5 104.56(16) . . ?
N2 C1 Rh1 143.23(15) . . ?
N5 C1 Rh1 112.09(13) . . ?
C4 C3 N2 107.38(18) . . ?
C4 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C3 C4 N5 106.24(17) . . ?
C3 C4 H4 126.9 . . ?
N5 C4 H4 126.9 . . ?
N2 C6 C9 109.13(17) . . ?
N2 C6 C7 108.52(16) . . ?
C9 C6 C7 108.70(17) . . ?
N2 C6 C8 108.31(16) . . ?
C9 C6 C8 109.53(18) . . ?
C7 C6 C8 112.59(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C11 108.03(16) . . ?
N5 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
N5 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N12 C11 C16 122.07(19) . . ?
N12 C11 C10 115.79(17) . . ?
C16 C11 C10 121.94(18) . . ?
N12 C13 C14 121.0(2) . . ?
N12 C13 C17 117.64(19) . . ?
C14 C13 C17 121.19(19) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C11 C16 C15 119.0(2) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
O18 C17 C13 108.08(17) . . ?
O18 C17 H17A 110.1 . . ?
C13 C17 H17A 110.1 . . ?
O18 C17 H17B 110.1 . . ?
C13 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C27 125.13(18) . . ?
C21 C20 Rh1 72.98(11) . . ?
C27 C20 Rh1 110.70(13) . . ?
C21 C20 H20 113.6 . . ?
C27 C20 H20 113.6 . . ?
Rh1 C20 H20 113.6 . . ?
C20 C21 C22 127.05(18) . . ?
C20 C21 Rh1 70.98(11) . . ?
C22 C21 Rh1 108.68(13) . . ?
C20 C21 H21 113.8 . . ?
C22 C21 H21 113.8 . . ?
Rh1 C21 H21 113.8 . . ?
C21 C22 C23 112.24(16) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 112.38(16) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 124.93(18) . . ?
C25 C24 Rh1 70.00(11) . . ?
C23 C24 Rh1 113.65(13) . . ?
C25 C24 H24 113.6 . . ?
C23 C24 H24 113.6 . . ?
Rh1 C24 H24 113.6 . . ?
C24 C25 C26 126.82(19) . . ?
C24 C25 Rh1 72.34(12) . . ?
C26 C25 Rh1 108.31(13) . . ?
C24 C25 H25 113.7 . . ?
C26 C25 H25 113.7 . . ?
Rh1 C25 H25 113.7 . . ?
C25 C26 C27 112.78(17) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C20 C27 C26 112.03(16) . . ?
C20 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C20 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C1 N2 C3 110.27(16) . . ?
C1 N2 C6 125.95(16) . . ?
C3 N2 C6 123.73(16) . . ?
C1 N5 C4 111.55(16) . . ?
C1 N5 C10 121.83(16) . . ?
C4 N5 C10 125.74(16) . . ?
C13 N12 C11 118.85(17) . . ?
C13 N12 Rh1 126.13(14) . . ?
C11 N12 Rh1 115.00(13) . . ?
C17 O18 C19 110.64(18) . . ?
F1 P1 F6 89.75(8) . . ?
F1 P1 F4 90.04(9) . . ?
F6 P1 F4 90.15(8) . . ?
F1 P1 F2 90.33(9) . . ?
F6 P1 F2 90.07(8) . . ?
F4 P1 F2 179.58(9) . . ?
F1 P1 F3 179.86(9) . . ?
F6 P1 F3 90.11(8) . . ?
F4 P1 F3 89.96(8) . . ?
F2 P1 F3 89.67(8) . . ?
F1 P1 F5 90.04(8) . . ?
F6 P1 F5 179.72(10) . . ?
F4 P1 F5 90.03(8) . . ?
F2 P1 F5 89.75(8) . . ?
F3 P1 F5 90.10(8) . . ?
C1 Rh1 C25 87.28(8) . . ?
C1 Rh1 N12 81.23(7) . . ?
C25 Rh1 N12 149.16(7) . . ?
C1 Rh1 C24 103.17(8) . . ?
C25 Rh1 C24 37.66(8) . . ?
N12 Rh1 C24 172.89(7) . . ?
C1 Rh1 C20 145.34(8) . . ?
C25 Rh1 C20 81.90(8) . . ?
N12 Rh1 C20 91.45(7) . . ?
C24 Rh1 C20 87.98(7) . . ?
C1 Rh1 C21 175.73(7) . . ?
C25 Rh1 C21 96.98(8) . . ?
N12 Rh1 C21 94.94(7) . . ?
C24 Rh1 C21 80.46(7) . . ?
C20 Rh1 C21 36.04(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
N2 C3 C4 N5 0.6(2) . . . . ?
N5 C10 C11 N12 54.7(2) . . . . ?
N5 C10 C11 C16 -120.2(2) . . . . ?
N12 C13 C14 C15 0.7(3) . . . . ?
C17 C13 C14 C15 -174.49(19) . . . . ?
C13 C14 C15 C16 3.0(3) . . . . ?
N12 C11 C16 C15 -2.7(3) . . . . ?
C10 C11 C16 C15 171.87(18) . . . . ?
C14 C15 C16 C11 -2.0(3) . . . . ?
N12 C13 C17 O18 -80.4(2) . . . . ?
C14 C13 C17 O18 94.9(2) . . . . ?
C27 C20 C21 C22 -4.2(3) . . . . ?
Rh1 C20 C21 C22 99.5(2) . . . . ?
C27 C20 C21 Rh1 -103.68(19) . . . . ?
C20 C21 C22 C23 -41.2(3) . . . . ?
Rh1 C21 C22 C23 38.64(19) . . . . ?
C21 C22 C23 C24 -35.2(2) . . . . ?
C22 C23 C24 C25 95.2(2) . . . . ?
C22 C23 C24 Rh1 13.8(2) . . . . ?
C23 C24 C25 C26 -5.5(3) . . . . ?
Rh1 C24 C25 C26 100.0(2) . . . . ?
C23 C24 C25 Rh1 -105.46(19) . . . . ?
C24 C25 C26 C27 -39.4(3) . . . . ?
Rh1 C25 C26 C27 41.9(2) . . . . ?
C21 C20 C27 C26 95.6(2) . . . . ?
Rh1 C20 C27 C26 12.3(2) . . . . ?
C25 C26 C27 C20 -36.1(2) . . . . ?
N5 C1 N2 C3 -0.3(2) . . . . ?
Rh1 C1 N2 C3 175.06(19) . . . . ?
N5 C1 N2 C6 177.04(17) . . . . ?
Rh1 C1 N2 C6 -7.6(4) . . . . ?
C4 C3 N2 C1 -0.2(2) . . . . ?
C4 C3 N2 C6 -177.58(18) . . . . ?
C9 C6 N2 C1 159.78(19) . . . . ?
C7 C6 N2 C1 41.5(3) . . . . ?
C8 C6 N2 C1 -81.0(2) . . . . ?
C9 C6 N2 C3 -23.2(3) . . . . ?
C7 C6 N2 C3 -141.54(18) . . . . ?
C8 C6 N2 C3 95.9(2) . . . . ?
N2 C1 N5 C4 0.7(2) . . . . ?
Rh1 C1 N5 C4 -176.34(13) . . . . ?
N2 C1 N5 C10 170.49(16) . . . . ?
Rh1 C1 N5 C10 -6.5(2) . . . . ?
C3 C4 N5 C1 -0.8(2) . . . . ?
C3 C4 N5 C10 -170.13(18) . . . . ?
C11 C10 N5 C1 -61.4(2) . . . . ?
C11 C10 N5 C4 106.9(2) . . . . ?
C14 C13 N12 C11 -5.3(3) . . . . ?
C17 C13 N12 C11 169.97(18) . . . . ?
C14 C13 N12 Rh1 173.01(14) . . . . ?
C17 C13 N12 Rh1 -11.7(3) . . . . ?
C16 C11 N12 C13 6.4(3) . . . . ?
C10 C11 N12 C13 -168.48(17) . . . . ?
C16 C11 N12 Rh1 -172.11(15) . . . . ?
C10 C11 N12 Rh1 13.0(2) . . . . ?
C13 C17 O18 C19 177.37(18) . . . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_cmpd_2_VPX74D
_database_code_depnum_ccdc_archive 'CCDC 2248982'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2023-03-15 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H33 Br N3 O Rh'
_chemical_formula_sum            'C23 H33 Br N3 O Rh'
_chemical_formula_weight         550.34

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5969(9)
_cell_length_b                   11.0481(11)
_cell_length_c                   24.128(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.620(2)
_cell_angle_gamma                90
_cell_volume                     2265.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.396
_cell_measurement_theta_max      29.099

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.536
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_T_max  0.7353
_exptl_absorpt_process_details   
;

 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 

 within SAINT+ package, v. 6.45.   

;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX-DUO CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            35831
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         29.620
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6056
_reflns_number_gt                5108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+1.9297P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6056
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C 0.0144(3) 1.01072(19) 0.11576(9) 0.0137(4) Uani 1 1 d . . . . .
C3 C -0.1778(3) 0.9285(2) 0.05283(10) 0.0190(5) Uani 1 1 d . . . . .
H3 H -0.2793 0.9106 0.0331 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0421(3) 0.8791(2) 0.04345(10) 0.0186(5) Uani 1 1 d . . . . .
H4 H -0.0287 0.8210 0.0155 0.022 Uiso 1 1 calc R U . . .
C6 C -0.2697(3) 1.0856(2) 0.11686(10) 0.0188(5) Uani 1 1 d . . . . .
C7 C -0.3586(3) 1.0046(2) 0.15255(12) 0.0252(5) Uani 1 1 d . . . . .
H7A H -0.3966 0.9324 0.1310 0.038 Uiso 1 1 calc R U . . .
H7B H -0.4483 1.0491 0.1631 0.038 Uiso 1 1 calc R U . . .
H7C H -0.2881 0.9802 0.1864 0.038 Uiso 1 1 calc R U . . .
C8 C -0.2008(3) 1.1946(2) 0.15050(12) 0.0267(6) Uani 1 1 d . . . . .
H8A H -0.1319 1.1669 0.1842 0.040 Uiso 1 1 calc R U . . .
H8B H -0.2862 1.2436 0.1614 0.040 Uiso 1 1 calc R U . . .
H8C H -0.1399 1.2435 0.1275 0.040 Uiso 1 1 calc R U . . .
C9 C -0.3805(3) 1.1314(3) 0.06581(12) 0.0312(6) Uani 1 1 d . . . . .
H9A H -0.3208 1.1793 0.0420 0.047 Uiso 1 1 calc R U . . .
H9B H -0.4624 1.1821 0.0782 0.047 Uiso 1 1 calc R U . . .
H9C H -0.4295 1.0624 0.0444 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2431(3) 0.9098(2) 0.08321(10) 0.0161(5) Uani 1 1 d . . . . .
H10A H 0.3012 0.9544 0.1154 0.019 Uiso 1 1 calc R U . . .
H10B H 0.2739 0.9443 0.0486 0.019 Uiso 1 1 calc R U . . .
C11 C 0.2920(3) 0.7784(2) 0.08757(9) 0.0139(4) Uani 1 1 d . . . . .
C13 C 0.4807(3) 0.6400(2) 0.07123(10) 0.0153(4) Uani 1 1 d . . . . .
C14 C 0.3998(3) 0.5455(2) 0.09201(10) 0.0167(4) Uani 1 1 d . . . . .
H14 H 0.4391 0.4651 0.0926 0.020 Uiso 1 1 calc R U . . .
C15 C 0.2601(3) 0.5712(2) 0.11191(10) 0.0174(5) Uani 1 1 d . . . . .
H15 H 0.2029 0.5086 0.1268 0.021 Uiso 1 1 calc R U . . .
C16 C 0.2050(3) 0.6893(2) 0.10987(10) 0.0166(4) Uani 1 1 d . . . . .
H16 H 0.1099 0.7090 0.1234 0.020 Uiso 1 1 calc R U . . .
C17 C 0.6348(3) 0.6224(2) 0.04961(11) 0.0185(5) Uani 1 1 d . . . . .
H17A H 0.6231 0.6460 0.0096 0.022 Uiso 1 1 calc R U . . .
H17B H 0.7165 0.6745 0.0709 0.022 Uiso 1 1 calc R U . . .
C19 C 0.8353(3) 0.4835(3) 0.04123(12) 0.0271(6) Uani 1 1 d . . . . .
H19A H 0.8377 0.5139 0.0032 0.041 Uiso 1 1 calc R U . . .
H19B H 0.8620 0.3972 0.0429 0.041 Uiso 1 1 calc R U . . .
H19C H 0.9117 0.5282 0.0678 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3528(3) 1.1880(2) 0.23123(11) 0.0226(5) Uani 1 1 d . . . . .
H20 H 0.4234 1.2398 0.2118 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2167(3) 1.2440(2) 0.24114(11) 0.0222(5) Uani 1 1 d . . . . .
H21 H 0.2063 1.3297 0.2276 0.027 Uiso 1 1 calc R U . . .
C22 C 0.1295(4) 1.2173(2) 0.29002(11) 0.0272(6) Uani 1 1 d . . . . .
H22A H 0.0262 1.2586 0.2836 0.033 Uiso 1 1 calc R U . . .
H22B H 0.1901 1.2512 0.3247 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1030(3) 1.0812(2) 0.29872(11) 0.0261(6) Uani 1 1 d . . . . .
H23A H 0.1928 1.0482 0.3248 0.031 Uiso 1 1 calc R U . . .
H23B H 0.0067 1.0701 0.3161 0.031 Uiso 1 1 calc R U . . .
C24 C 0.0862(3) 1.0109(2) 0.24405(10) 0.0191(5) Uani 1 1 d . . . . .
H24 H -0.0146 0.9649 0.2351 0.023 Uiso 1 1 calc R U . . .
C25 C 0.2163(3) 0.9559(2) 0.22488(10) 0.0184(5) Uani 1 1 d . . . . .
H25 H 0.1906 0.8778 0.2047 0.022 Uiso 1 1 calc R U . . .
C26 C 0.3832(3) 0.9631(3) 0.25483(11) 0.0261(6) Uani 1 1 d . . . . .
H26A H 0.4544 0.9273 0.2306 0.031 Uiso 1 1 calc R U . . .
H26B H 0.3922 0.9142 0.2896 0.031 Uiso 1 1 calc R U . . .
C27 C 0.4373(3) 1.0937(3) 0.27016(12) 0.0294(6) Uani 1 1 d . . . . .
H27A H 0.4193 1.1111 0.3089 0.035 Uiso 1 1 calc R U . . .
H27B H 0.5518 1.0999 0.2692 0.035 Uiso 1 1 calc R U . . .
N2 N -0.1432(2) 1.01102(17) 0.09679(8) 0.0157(4) Uani 1 1 d . . . . .
N5 N 0.0749(2) 0.92908(17) 0.08232(8) 0.0143(4) Uani 1 1 d . . . . .
N12 N 0.4290(2) 0.75504(17) 0.06886(8) 0.0148(4) Uani 1 1 d . . . . .
O18 O 0.6815(2) 0.49978(15) 0.05550(8) 0.0248(4) Uani 1 1 d . . . . .
Br1 Br 0.19497(3) 1.25134(2) 0.09773(2) 0.01999(6) Uani 1 1 d . . . . .
Rh1 Rh 0.15106(2) 1.11015(2) 0.17571(2) 0.01297(5) 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
C1 N2 1.363(3) . ?
C1 N5 1.364(3) . ?
C1 Rh1 2.042(2) . ?
C3 C4 1.337(3) . ?
C3 N2 1.397(3) . ?
C3 H3 0.9500 . ?
C4 N5 1.383(3) . ?
C4 H4 0.9500 . ?
C6 N2 1.501(3) . ?
C6 C8 1.522(4) . ?
C6 C7 1.524(3) . ?
C6 C9 1.526(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.458(3) . ?
C10 C11 1.511(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N12 1.348(3) . ?
C11 C16 1.392(3) . ?
C13 N12 1.345(3) . ?
C13 C14 1.389(3) . ?
C13 C17 1.508(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O18 1.414(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 O18 1.426(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.376(4) . ?
C20 C27 1.514(4) . ?
C20 Rh1 2.202(2) . ?
C20 H20 1.0000 . ?
C21 C22 1.518(4) . ?
C21 Rh1 2.175(2) . ?
C21 H21 1.0000 . ?
C22 C23 1.541(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.519(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.410(3) . ?
C24 Rh1 2.123(2) . ?
C24 H24 1.0000 . ?
C25 C26 1.509(3) . ?
C25 Rh1 2.104(2) . ?
C25 H25 1.0000 . ?
C26 C27 1.544(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Br1 Rh1 2.5156(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
N2 C1 N5 104.55(19) . . ?
N2 C1 Rh1 132.36(16) . . ?
N5 C1 Rh1 122.98(16) . . ?
C4 C3 N2 107.6(2) . . ?
C4 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
C3 C4 N5 106.7(2) . . ?
C3 C4 H4 126.7 . . ?
N5 C4 H4 126.7 . . ?
N2 C6 C8 111.30(19) . . ?
N2 C6 C7 108.01(19) . . ?
C8 C6 C7 110.6(2) . . ?
N2 C6 C9 108.4(2) . . ?
C8 C6 C9 108.3(2) . . ?
C7 C6 C9 110.2(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C11 113.96(18) . . ?
N5 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N5 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N12 C11 C16 122.8(2) . . ?
N12 C11 C10 114.09(19) . . ?
C16 C11 C10 123.1(2) . . ?
N12 C13 C14 123.0(2) . . ?
N12 C13 C17 114.2(2) . . ?
C14 C13 C17 122.8(2) . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C11 118.6(2) . . ?
C15 C16 H16 120.7 . . ?
C11 C16 H16 120.7 . . ?
O18 C17 C13 109.88(19) . . ?
O18 C17 H17A 109.7 . . ?
C13 C17 H17A 109.7 . . ?
O18 C17 H17B 109.7 . . ?
C13 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C27 122.9(2) . . ?
C21 C20 Rh1 70.64(15) . . ?
C27 C20 Rh1 111.68(17) . . ?
C21 C20 H20 114.6 . . ?
C27 C20 H20 114.6 . . ?
Rh1 C20 H20 114.6 . . ?
C20 C21 C22 125.4(2) . . ?
C20 C21 Rh1 72.73(14) . . ?
C22 C21 Rh1 109.07(17) . . ?
C20 C21 H21 114.0 . . ?
C22 C21 H21 114.0 . . ?
Rh1 C21 H21 114.0 . . ?
C21 C22 C23 113.4(2) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 112.2(2) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 121.9(2) . . ?
C25 C24 Rh1 69.78(13) . . ?
C23 C24 Rh1 114.13(16) . . ?
C25 C24 H24 114.5 . . ?
C23 C24 H24 114.5 . . ?
Rh1 C24 H24 114.5 . . ?
C24 C25 C26 124.4(2) . . ?
C24 C25 Rh1 71.25(13) . . ?
C26 C25 Rh1 112.43(16) . . ?
C24 C25 H25 113.8 . . ?
C26 C25 H25 113.8 . . ?
Rh1 C25 H25 113.8 . . ?
C25 C26 C27 113.2(2) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C20 C27 C26 113.3(2) . . ?
C20 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C20 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C1 N2 C3 109.93(18) . . ?
C1 N2 C6 128.65(19) . . ?
C3 N2 C6 121.41(19) . . ?
C1 N5 C4 111.20(19) . . ?
C1 N5 C10 123.59(19) . . ?
C4 N5 C10 124.76(19) . . ?
C13 N12 C11 117.80(19) . . ?
C17 O18 C19 110.85(19) . . ?
C1 Rh1 C25 92.31(9) . . ?
C1 Rh1 C24 94.71(9) . . ?
C25 Rh1 C24 38.97(9) . . ?
C1 Rh1 C21 159.89(10) . . ?
C25 Rh1 C21 97.08(10) . . ?
C24 Rh1 C21 81.80(9) . . ?
C1 Rh1 C20 163.43(9) . . ?
C25 Rh1 C20 81.62(10) . . ?
C24 Rh1 C20 90.23(10) . . ?
C21 Rh1 C20 36.63(10) . . ?
C1 Rh1 Br1 86.48(6) . . ?
C25 Rh1 Br1 150.08(6) . . ?
C24 Rh1 Br1 170.90(6) . . ?
C21 Rh1 Br1 93.98(7) . . ?
C20 Rh1 Br1 91.14(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
N2 C3 C4 N5 1.3(3) . . . . ?
N5 C10 C11 N12 157.6(2) . . . . ?
N5 C10 C11 C16 -23.5(3) . . . . ?
N12 C13 C14 C15 -0.8(4) . . . . ?
C17 C13 C14 C15 178.8(2) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C11 0.3(4) . . . . ?
N12 C11 C16 C15 -1.3(4) . . . . ?
C10 C11 C16 C15 179.9(2) . . . . ?
N12 C13 C17 O18 178.1(2) . . . . ?
C14 C13 C17 O18 -1.6(3) . . . . ?
C27 C20 C21 C22 -2.4(4) . . . . ?
Rh1 C20 C21 C22 101.5(2) . . . . ?
C27 C20 C21 Rh1 -103.8(2) . . . . ?
C20 C21 C22 C23 -48.3(4) . . . . ?
Rh1 C21 C22 C23 33.7(3) . . . . ?
C21 C22 C23 C24 -30.7(3) . . . . ?
C22 C23 C24 C25 92.6(3) . . . . ?
C22 C23 C24 Rh1 12.2(3) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
Rh1 C24 C25 C26 104.8(2) . . . . ?
C23 C24 C25 Rh1 -106.5(2) . . . . ?
C24 C25 C26 C27 -50.9(3) . . . . ?
Rh1 C25 C26 C27 31.1(3) . . . . ?
C21 C20 C27 C26 91.0(3) . . . . ?
Rh1 C20 C27 C26 10.7(3) . . . . ?
C25 C26 C27 C20 -27.2(3) . . . . ?
N5 C1 N2 C3 1.0(2) . . . . ?
Rh1 C1 N2 C3 177.17(17) . . . . ?
N5 C1 N2 C6 -178.6(2) . . . . ?
Rh1 C1 N2 C6 -2.4(4) . . . . ?
C4 C3 N2 C1 -1.5(3) . . . . ?
C4 C3 N2 C6 178.1(2) . . . . ?
C8 C6 N2 C1 18.1(3) . . . . ?
C7 C6 N2 C1 -103.5(3) . . . . ?
C9 C6 N2 C1 137.1(2) . . . . ?
C8 C6 N2 C3 -161.5(2) . . . . ?
C7 C6 N2 C3 77.0(3) . . . . ?
C9 C6 N2 C3 -42.5(3) . . . . ?
N2 C1 N5 C4 -0.2(2) . . . . ?
Rh1 C1 N5 C4 -176.79(15) . . . . ?
N2 C1 N5 C10 172.44(19) . . . . ?
Rh1 C1 N5 C10 -4.2(3) . . . . ?
C3 C4 N5 C1 -0.7(3) . . . . ?
C3 C4 N5 C10 -173.3(2) . . . . ?
C11 C10 N5 C1 130.7(2) . . . . ?
C11 C10 N5 C4 -57.7(3) . . . . ?
C14 C13 N12 C11 -0.1(3) . . . . ?
C17 C13 N12 C11 -179.8(2) . . . . ?
C16 C11 N12 C13 1.2(3) . . . . ?
C10 C11 N12 C13 -179.9(2) . . . . ?
C13 C17 O18 C19 -173.5(2) . . . . ?

_refine_diff_density_max         1.499
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.097

