# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_SA25
_database_code_depnum_ccdc_archive 'CCDC 2062972'
loop_
_audit_author_name
_audit_author_address
'Jean-Claude Daran'
;CNRS
France
;
_audit_update_record             
;
2021-02-14 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H26 Cl N2 Rh'
_chemical_formula_sum            'C21 H26 Cl N2 Rh'
_chemical_formula_weight         444.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4856(3)
_cell_length_b                   10.6263(2)
_cell_length_c                   15.2385(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.181(2)
_cell_angle_gamma                90
_cell_volume                     2001.20(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4988
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      61.69

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    8.153
_shelx_estimated_absorpt_T_min   0.106
_shelx_estimated_absorpt_T_max   0.686
_exptl_absorpt_correction_T_min  0.75105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro (Rigaku Oxford Diffraction, 2016)

;


_diffrn_ambient_temperature      173(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1978
_diffrn_reflns_number            9274
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.290
_diffrn_reflns_theta_max         61.163
_diffrn_reflns_theta_full        61.200
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3054
_reflns_number_gt                2764
_reflns_threshold_expression     'I > 2σ(I)'


_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       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_refine_special_details          
;
All H atoms were initially located in a difference Fourier map but
they were placed in geometrically idealised positions and constrained to ride
on their parent atoms with C---H distances = 1.0Å (Cmethine), 0.98
Å(Cmethyl), 0.99Å (Cmethylene) and 0.95Å (Caromatic) with 
Uiso(H) = 1.2UeqC(aromatic, methine, methylene) or 1.5UeqC(methyl).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²+0.6790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3054
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_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
Rh1 Rh 0.30917(2) 0.34218(3) 0.16014(2) 0.04886(16) Uani 1 1 d . . . . .
Cl1 Cl 0.15767(8) 0.42179(9) 0.22083(7) 0.0595(3) Uani 1 1 d . . . . .
N2 N 0.4611(3) 0.5153(3) 0.28069(19) 0.0494(7) Uani 1 1 d . . . . .
N5 N 0.4362(3) 0.3424(3) 0.3461(2) 0.0502(8) Uani 1 1 d . . . . .
C1 C 0.4076(3) 0.4045(3) 0.2690(2) 0.0480(8) Uani 1 1 d . . . . .
C3 C 0.5218(3) 0.5215(4) 0.3634(2) 0.0537(9) Uani 1 1 d . . . . .
H3 H 0.566140 0.589557 0.386946 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5062(3) 0.4130(4) 0.4041(3) 0.0544(9) Uani 1 1 d . . . . .
H4 H 0.537508 0.389221 0.462241 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2198(4) 0.3267(4) 0.0254(3) 0.0610(11) Uani 1 1 d . . . . .
H11 H 0.156323 0.384710 0.013331 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2005(3) 0.2200(4) 0.0726(3) 0.0592(10) Uani 1 1 d . . . . .
H12 H 0.125506 0.215024 0.088280 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2543(4) 0.0948(4) 0.0677(3) 0.0696(11) Uani 1 1 d . . . . .
H13A H 0.225074 0.053921 0.010919 0.083 Uiso 1 1 calc R U . . .
H13B H 0.235556 0.040873 0.116281 0.083 Uiso 1 1 calc R U . . .
C14 C 0.3775(4) 0.1018(4) 0.0743(3) 0.0661(11) Uani 1 1 d . . . . .
H14A H 0.397345 0.106012 0.013773 0.079 Uiso 1 1 calc R U . . .
H14B H 0.409160 0.023784 0.102501 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4269(3) 0.2152(4) 0.1276(3) 0.0574(9) Uani 1 1 d . . . . .
H15 H 0.483487 0.192863 0.178415 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4415(4) 0.3343(4) 0.0898(3) 0.0618(11) Uani 1 1 d . . . . .
H16 H 0.506762 0.380785 0.118817 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4070(5) 0.3698(6) -0.0067(3) 0.0803(14) Uani 1 1 d . . . . .
H17A H 0.412180 0.462314 -0.012465 0.096 Uiso 1 1 calc R U . . .
H17B H 0.458544 0.331692 -0.042768 0.096 Uiso 1 1 calc R U . . .
C18 C 0.2939(5) 0.3293(5) -0.0446(3) 0.0767(14) Uani 1 1 d . . . . .
H18A H 0.264435 0.388243 -0.092324 0.092 Uiso 1 1 calc R U . . .
H18B H 0.296605 0.244472 -0.070968 0.092 Uiso 1 1 calc R U . . .
C21 C 0.4530(4) 0.6173(4) 0.2156(3) 0.0663(11) Uani 1 1 d . . . . .
H21A H 0.402253 0.593229 0.163243 0.099 Uiso 1 1 calc R U . . .
H21B H 0.524454 0.633156 0.198273 0.099 Uiso 1 1 calc R U . . .
H21C H 0.427046 0.693688 0.241747 0.099 Uiso 1 1 calc R U . . .
C51 C 0.3987(4) 0.2147(4) 0.3640(3) 0.0639(11) Uani 1 1 d . . . . .
H51A H 0.459655 0.154949 0.364799 0.077 Uiso 1 1 calc R U . . .
H51B H 0.341305 0.189284 0.315630 0.077 Uiso 1 1 calc R U . . .
C52 C 0.3553(3) 0.2074(4) 0.4511(2) 0.0534(9) Uani 1 1 d . . . . .
C53 C 0.4156(4) 0.1466(3) 0.5232(3) 0.0568(10) Uani 1 1 d . . . . .
H53 H 0.483789 0.111018 0.516392 0.068 Uiso 1 1 calc R U . . .
C54 C 0.3785(4) 0.1371(4) 0.6033(3) 0.0592(10) Uani 1 1 d . . . . .
H54 H 0.421715 0.096849 0.651581 0.071 Uiso 1 1 calc R U . . .
C55 C 0.2777(4) 0.1863(5) 0.6146(3) 0.0663(11) Uani 1 1 d . . . . .
C56 C 0.2192(4) 0.2494(5) 0.5437(3) 0.0709(12) Uani 1 1 d . . . . .
H56 H 0.151534 0.286135 0.550660 0.085 Uiso 1 1 calc R U . . .
C57 C 0.2571(4) 0.2599(4) 0.4630(3) 0.0641(10) Uani 1 1 d . . . . .
H57 H 0.215386 0.303557 0.415513 0.077 Uiso 1 1 calc R U . . .
C58 C 0.2336(5) 0.1706(6) 0.6986(4) 0.0924(18) Uani 1 1 d . . . . .
H58 H 0.176064 0.225164 0.708178 0.111 Uiso 1 1 calc R U . . .
C59 C 0.2655(7) 0.0891(7) 0.7614(4) 0.118(3) Uani 1 1 d . . . . .
H59A H 0.322776 0.032412 0.755073 0.141 Uiso 1 1 calc R U . . .
H59B H 0.231502 0.086712 0.813324 0.141 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.030(4) . ?
Rh1 C16 2.095(4) . ?
Rh1 C15 2.105(4) . ?
Rh1 C12 2.189(4) . ?
Rh1 C11 2.200(4) . ?
Rh1 Cl1 2.3763(10) . ?
N2 C1 1.353(5) . ?
N2 C3 1.377(5) . ?
N2 C21 1.462(5) . ?
N5 C1 1.350(5) . ?
N5 C4 1.374(5) . ?
N5 C51 1.474(5) . ?
C3 C4 1.336(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C11 C12 1.382(6) . ?
C11 C18 1.508(7) . ?
C11 H11 1.0000 . ?
C12 C13 1.498(7) . ?
C12 H12 1.0000 . ?
C13 C14 1.529(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.532(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.413(6) . ?
C15 H15 1.0000 . ?
C16 C17 1.520(7) . ?
C16 H16 1.0000 . ?
C17 C18 1.510(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C51 C52 1.505(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.382(6) . ?
C52 C53 1.399(6) . ?
C53 C54 1.370(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.396(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(7) . ?
C55 C58 1.473(7) . ?
C56 C57 1.383(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.311(9) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9500 . ?
C59 H59B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 C16 90.07(17) . . ?
C1 Rh1 C15 92.28(16) . . ?
C16 Rh1 C15 39.32(17) . . ?
C1 Rh1 C12 160.44(15) . . ?
C16 Rh1 C12 97.49(18) . . ?
C15 Rh1 C12 82.50(17) . . ?
C1 Rh1 C11 162.78(16) . . ?
C16 Rh1 C11 81.47(19) . . ?
C15 Rh1 C11 90.61(17) . . ?
C12 Rh1 C11 36.72(16) . . ?
C1 Rh1 Cl1 89.36(10) . . ?
C16 Rh1 Cl1 160.49(12) . . ?
C15 Rh1 Cl1 160.17(12) . . ?
C12 Rh1 Cl1 89.40(13) . . ?
C11 Rh1 Cl1 93.65(14) . . ?
C1 N2 C3 111.0(3) . . ?
C1 N2 C21 124.8(3) . . ?
C3 N2 C21 124.1(3) . . ?
C1 N5 C4 111.0(3) . . ?
C1 N5 C51 124.0(3) . . ?
C4 N5 C51 125.0(3) . . ?
N5 C1 N2 104.3(3) . . ?
N5 C1 Rh1 127.3(3) . . ?
N2 C1 Rh1 128.4(3) . . ?
C4 C3 N2 106.7(3) . . ?
C4 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C3 C4 N5 107.1(3) . . ?
C3 C4 H4 126.5 . . ?
N5 C4 H4 126.5 . . ?
C12 C11 C18 123.6(4) . . ?
C12 C11 Rh1 71.2(2) . . ?
C18 C11 Rh1 112.2(3) . . ?
C12 C11 H11 114.1 . . ?
C18 C11 H11 114.1 . . ?
Rh1 C11 H11 114.1 . . ?
C11 C12 C13 126.2(4) . . ?
C11 C12 Rh1 72.1(2) . . ?
C13 C12 Rh1 108.3(3) . . ?
C11 C12 H12 114.0 . . ?
C13 C12 H12 114.0 . . ?
Rh1 C12 H12 114.0 . . ?
C12 C13 C14 114.0(4) . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 113.5(4) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 123.6(4) . . ?
C16 C15 Rh1 70.0(2) . . ?
C14 C15 Rh1 112.8(3) . . ?
C16 C15 H15 114.2 . . ?
C14 C15 H15 114.2 . . ?
Rh1 C15 H15 114.2 . . ?
C15 C16 C17 125.5(4) . . ?
C15 C16 Rh1 70.7(2) . . ?
C17 C16 Rh1 110.5(3) . . ?
C15 C16 H16 114.0 . . ?
C17 C16 H16 114.0 . . ?
Rh1 C16 H16 114.0 . . ?
C18 C17 C16 114.8(4) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
C11 C18 C17 111.7(4) . . ?
C11 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C11 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C51 C52 112.0(3) . . ?
N5 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
N5 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C57 C52 C53 118.2(4) . . ?
C57 C52 C51 122.2(4) . . ?
C53 C52 C51 119.6(4) . . ?
C54 C53 C52 121.4(4) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C55 120.5(4) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 117.9(4) . . ?
C56 C55 C58 120.7(5) . . ?
C54 C55 C58 121.3(5) . . ?
C57 C56 C55 121.5(4) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C52 C57 C56 120.4(4) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C59 C58 C55 126.7(6) . . ?
C59 C58 H58 116.7 . . ?
C55 C58 H58 116.7 . . ?
C58 C59 H59A 120.0 . . ?
C58 C59 H59B 120.0 . . ?
H59A C59 H59B 120.0 . . ?

_refine_diff_density_max         1.239
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_SA23
_database_code_depnum_ccdc_archive 'CCDC 2062973'
loop_
_audit_author_name
_audit_author_address
'Jean-Claude Daran'
;CNRS
France
;
_audit_update_record             
;
2021-02-14 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H34 Cl N2 Rh'
_chemical_formula_sum            'C29 H34 Cl N2 Rh'
_chemical_formula_weight         548.94


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'
Rh Rh -1.1178 0.9187 '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'

_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                   17.8663(7)
_cell_length_b                   15.7110(6)
_cell_length_c                   9.4111(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.939(4)
_cell_angle_gamma                90
_cell_volume                     2622.32(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      30.34

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.772
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36687
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.1512
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.891
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.400
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5344
_reflns_number_gt                5125
_reflns_threshold_expression     'I > 2σ(I)'

_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 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELX-t (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-2015

_refine_special_details          
;
 All H atoms were initially located in a difference Fourier map but
they were placed in geometrically idealised positions and constrained to ride
on their parent atoms with C---H distances = 0.93Å (Caromatic), 0.98
Å(Cmethyl) and 0.96Å (Cmethylene) and Uiso(H) = 1.2UeqC(aromatic,
methylene) or 1.5UeqC(methyl).

The styryl group is disordered over two positions related by a slight 
oscillation around the C51 atom with occupancies factors in the ratio
52/48.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+5.0738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5344
_refine_ls_number_parameters     359
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.208
_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
Rh1 Rh 0.76048(2) 0.51228(2) 0.57931(3) 0.02419(10) Uani 1 1 d . . . . .
Cl1 Cl 0.83279(6) 0.60550(6) 0.44968(11) 0.0425(2) Uani 1 1 d . . . . .
N2 N 0.87048(16) 0.53257(17) 0.8564(3) 0.0269(6) Uani 1 1 d . . . . .
N5 N 0.80612(17) 0.64518(19) 0.8068(3) 0.0344(7) Uani 1 1 d . . . . .
C1 C 0.81355(18) 0.5642(2) 0.7624(3) 0.0258(6) Uani 1 1 d . . . . .
C3 C 0.8983(2) 0.5943(2) 0.9543(4) 0.0399(9) Uani 1 1 d . . . . .
H3 H 0.937502 0.587810 1.027935 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8582(2) 0.6645(2) 0.9230(5) 0.0436(10) Uani 1 1 d . . . . .
H4 H 0.864081 0.716563 0.970078 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7337(2) 0.4255(3) 0.3975(4) 0.0472(10) Uani 1 1 d . . . . .
H11 H 0.771600 0.424395 0.330474 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6854(3) 0.4941(3) 0.3802(4) 0.0489(11) Uani 1 1 d . . . . .
H12 H 0.695357 0.532791 0.303097 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6060(3) 0.4965(4) 0.4142(5) 0.0581(12) Uani 1 1 d . . . . .
H13A H 0.574187 0.466028 0.340243 0.070 Uiso 1 1 calc R U . . .
H13B H 0.589109 0.555162 0.412817 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5961(2) 0.4575(4) 0.5594(5) 0.0540(11) Uani 1 1 d . . . . .
H14A H 0.553739 0.484633 0.596536 0.065 Uiso 1 1 calc R U . . .
H14B H 0.584487 0.397494 0.546781 0.065 Uiso 1 1 calc R U . . .
C15 C 0.6659(2) 0.4673(2) 0.6679(4) 0.0341(8) Uani 1 1 d . . . . .
H15 H 0.656505 0.497117 0.755427 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7235(2) 0.4073(2) 0.6892(4) 0.0309(7) Uani 1 1 d . . . . .
H16 H 0.746659 0.403592 0.788828 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7289(3) 0.3266(3) 0.6074(5) 0.0488(10) Uani 1 1 d . . . . .
H17A H 0.694135 0.285298 0.639049 0.059 Uiso 1 1 calc R U . . .
H17B H 0.779499 0.303740 0.628503 0.059 Uiso 1 1 calc R U . . .
C18 C 0.7114(3) 0.3385(3) 0.4470(5) 0.0583(12) Uani 1 1 d . . . . .
H18A H 0.737834 0.295340 0.398740 0.070 Uiso 1 1 calc R U . . .
H18B H 0.657750 0.330348 0.419739 0.070 Uiso 1 1 calc R U . . .
C21 C 0.89668(17) 0.4458(2) 0.8617(3) 0.0228(6) Uani 1 1 d . . . . .
C22 C 0.94569(18) 0.4190(2) 0.7672(3) 0.0245(6) Uani 1 1 d . . . . .
C23 C 0.96703(19) 0.3343(2) 0.7721(3) 0.0282(7) Uani 1 1 d . . . . .
H23 H 0.999179 0.314942 0.708368 0.034 Uiso 1 1 calc R U . . .
C24 C 0.9423(2) 0.2777(2) 0.8680(4) 0.0320(8) Uani 1 1 d . . . . .
C25 C 0.8959(2) 0.3075(2) 0.9636(4) 0.0351(8) Uani 1 1 d . . . . .
H25 H 0.879850 0.270119 1.030277 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8722(2) 0.3920(2) 0.9634(3) 0.0302(7) Uani 1 1 d . . . . .
C221 C 0.9772(2) 0.4793(3) 0.6678(4) 0.0401(9) Uani 1 1 d . . . . .
H22A H 0.938982 0.493447 0.590720 0.060 Uiso 1 1 calc R U . . .
H22B H 1.019125 0.453225 0.629806 0.060 Uiso 1 1 calc R U . . .
H22C H 0.993804 0.530186 0.718675 0.060 Uiso 1 1 calc R U . . .
C241 C 0.9663(3) 0.1855(2) 0.8679(5) 0.0505(11) Uani 1 1 d . . . . .
H24A H 0.966422 0.166419 0.771035 0.076 Uiso 1 1 calc R U . . .
H24B H 0.931680 0.151596 0.914225 0.076 Uiso 1 1 calc R U . . .
H24C H 1.016050 0.179933 0.918404 0.076 Uiso 1 1 calc R U . . .
C261 C 0.8212(3) 0.4220(3) 1.0692(4) 0.0477(10) Uani 1 1 d . . . . .
H26A H 0.848130 0.460952 1.135391 0.072 Uiso 1 1 calc R U . . .
H26B H 0.804773 0.374050 1.120469 0.072 Uiso 1 1 calc R U . . .
H26C H 0.778179 0.450200 1.019106 0.072 Uiso 1 1 calc R U . . .
C51 C 0.7445(2) 0.7010(3) 0.7491(4) 0.0410(9) Uiso 1 1 d D . . . .
H51A H 0.736263 0.694914 0.645819 0.049 Uiso 1 1 calc R U . A 1
H51B H 0.758375 0.759651 0.770816 0.049 Uiso 1 1 calc R U . A 1
C52A C 0.6726(2) 0.6804(2) 0.8107(5) 0.0446(10) Uani 0.52 1 d D . P B 1
C53A C 0.6750(9) 0.633(2) 0.936(2) 0.045(5) Uani 0.52 1 d D . P B 1
H53A H 0.720970 0.609783 0.974146 0.054 Uiso 0.52 1 calc R U P B 1
C54A C 0.6130(10) 0.619(3) 1.008(3) 0.067(6) Uani 0.52 1 d D . P B 1
H54A H 0.619946 0.599639 1.101770 0.081 Uiso 0.52 1 calc R U P B 1
C55A C 0.5400(8) 0.6333(10) 0.941(2) 0.053(4) Uani 0.52 1 d D . P B 1
C56A C 0.5375(7) 0.6839(13) 0.8184(19) 0.070(6) Uani 0.52 1 d D . P B 1
H56A H 0.490753 0.703363 0.777107 0.085 Uiso 0.52 1 calc R U P B 1
C57A C 0.6008(6) 0.7069(16) 0.7544(18) 0.061(6) Uani 0.52 1 d D . P B 1
H57A H 0.594977 0.740704 0.672663 0.074 Uiso 0.52 1 calc R U P B 1
C58A C 0.4723(6) 0.6118(9) 1.0115(15) 0.065(3) Uani 0.52 1 d D . P B 1
H58A H 0.480920 0.582531 1.097854 0.078 Uiso 0.52 1 calc R U P B 1
C59A C 0.4029(7) 0.6293(9) 0.9664(16) 0.084(4) Uani 0.52 1 d D . P B 1
H59A H 0.390996 0.658443 0.880675 0.100 Uiso 0.52 1 calc R U P B 1
H59B H 0.364772 0.612668 1.019622 0.100 Uiso 0.52 1 calc R U P B 1
C52B C 0.6726(2) 0.6804(2) 0.8107(5) 0.0446(10) Uani 0.48 1 d D . P B 2
C53B C 0.6671(9) 0.649(2) 0.944(2) 0.054(8) Uani 0.48 1 d D . P B 2
H53B H 0.709594 0.642503 1.010457 0.064 Uiso 0.48 1 calc R U P B 2
C54B C 0.5961(9) 0.626(2) 0.977(2) 0.056(5) Uani 0.48 1 d D . P B 2
H54B H 0.591426 0.589377 1.052118 0.067 Uiso 0.48 1 calc R U P B 2
C55B C 0.5319(8) 0.6590(12) 0.897(2) 0.060(6) Uani 0.48 1 d D . P B 2
C56B C 0.5373(9) 0.6848(12) 0.757(2) 0.063(5) Uani 0.48 1 d D . P B 2
H56B H 0.493946 0.693246 0.692863 0.076 Uiso 0.48 1 calc R U P B 2
C57B C 0.6076(6) 0.6974(16) 0.713(2) 0.053(5) Uani 0.48 1 d D . P B 2
H57B H 0.612177 0.716931 0.621445 0.063 Uiso 0.48 1 calc R U P B 2
C58B C 0.4567(7) 0.6438(9) 0.9402(16) 0.065(3) Uani 0.48 1 d D . P B 2
H58B H 0.415769 0.653937 0.871328 0.078 Uiso 0.48 1 calc R U P B 2
C59B C 0.4416(10) 0.6179(13) 1.0635(18) 0.097(6) Uani 0.48 1 d D . P B 2
H59C H 0.480497 0.606909 1.136047 0.117 Uiso 0.48 1 calc R U P B 2
H59D H 0.391717 0.610237 1.080004 0.117 Uiso 0.48 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.034(3) . ?
Rh1 C15 2.095(4) . ?
Rh1 C16 2.096(3) . ?
Rh1 C12 2.187(4) . ?
Rh1 C11 2.195(4) . ?
Rh1 Cl1 2.3839(9) . ?
N2 C1 1.359(4) . ?
N2 C3 1.388(4) . ?
N2 C21 1.440(4) . ?
N5 C1 1.351(4) . ?
N5 C4 1.381(5) . ?
N5 C51 1.459(5) . ?
C3 C4 1.328(5) . ?
C11 C12 1.377(7) . ?
C11 C18 1.513(7) . ?
C12 C13 1.492(7) . ?
C13 C14 1.527(7) . ?
C14 C15 1.521(5) . ?
C15 C16 1.392(5) . ?
C16 C17 1.493(5) . ?
C17 C18 1.516(7) . ?
C21 C22 1.386(4) . ?
C21 C26 1.387(5) . ?
C22 C23 1.384(5) . ?
C22 C221 1.489(5) . ?
C23 C24 1.378(5) . ?
C24 C25 1.377(5) . ?
C24 C241 1.510(5) . ?
C25 C26 1.393(5) . ?
C26 C261 1.504(5) . ?
C51 C52B 1.508(6) . ?
C51 C52A 1.508(6) . ?
C52A C57A 1.391(11) . ?
C52A C53A 1.391(12) . ?
C53A C54A 1.383(15) . ?
C54A C55A 1.395(16) . ?
C55A C56A 1.397(18) . ?
C55A C58A 1.489(16) . ?
C56A C57A 1.391(16) . ?
C58A C59A 1.290(13) . ?
C52B C53B 1.361(12) . ?
C52B C57B 1.415(12) . ?
C53B C54B 1.388(15) . ?
C54B C55B 1.388(17) . ?
C55B C56B 1.400(18) . ?
C55B C58B 1.468(14) . ?
C56B C57B 1.381(16) . ?
C58B C59B 1.289(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
C1 Rh1 C15 96.54(13) . . ?
C1 Rh1 C16 92.29(13) . . ?
C15 Rh1 C16 38.80(14) . . ?
C1 Rh1 C12 162.34(16) . . ?
C15 Rh1 C12 81.72(16) . . ?
C16 Rh1 C12 97.02(15) . . ?
C1 Rh1 C11 160.86(15) . . ?
C15 Rh1 C11 89.44(15) . . ?
C16 Rh1 C11 81.00(16) . . ?
C12 Rh1 C11 36.63(17) . . ?
C1 Rh1 Cl1 87.78(10) . . ?
C15 Rh1 Cl1 157.49(11) . . ?
C16 Rh1 Cl1 163.48(11) . . ?
C12 Rh1 Cl1 87.50(12) . . ?
C11 Rh1 Cl1 93.63(12) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C21 125.6(3) . . ?
C3 N2 C21 123.4(3) . . ?
C1 N5 C4 111.7(3) . . ?
C1 N5 C51 123.3(3) . . ?
C4 N5 C51 124.6(3) . . ?
N5 C1 N2 103.7(3) . . ?
N5 C1 Rh1 125.9(2) . . ?
N2 C1 Rh1 129.9(2) . . ?
C4 C3 N2 107.0(3) . . ?
C3 C4 N5 106.7(3) . . ?
C12 C11 C18 123.9(4) . . ?
C12 C11 Rh1 71.4(2) . . ?
C18 C11 Rh1 111.2(3) . . ?
C11 C12 C13 126.4(4) . . ?
C11 C12 Rh1 72.0(2) . . ?
C13 C12 Rh1 108.3(3) . . ?
C12 C13 C14 113.4(4) . . ?
C15 C14 C13 112.7(4) . . ?
C16 C15 C14 124.1(4) . . ?
C16 C15 Rh1 70.6(2) . . ?
C14 C15 Rh1 113.7(3) . . ?
C15 C16 C17 126.5(3) . . ?
C15 C16 Rh1 70.6(2) . . ?
C17 C16 Rh1 111.7(3) . . ?
C16 C17 C18 113.0(4) . . ?
C11 C18 C17 112.8(3) . . ?
C22 C21 C26 122.3(3) . . ?
C22 C21 N2 119.5(3) . . ?
C26 C21 N2 118.2(3) . . ?
C23 C22 C21 117.6(3) . . ?
C23 C22 C221 120.6(3) . . ?
C21 C22 C221 121.7(3) . . ?
C24 C23 C22 122.3(3) . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 C241 121.4(4) . . ?
C23 C24 C241 120.4(4) . . ?
C24 C25 C26 122.0(3) . . ?
C21 C26 C25 117.4(3) . . ?
C21 C26 C261 122.2(3) . . ?
C25 C26 C261 120.4(3) . . ?
N5 C51 C52B 111.6(3) . . ?
N5 C51 C52A 111.6(3) . . ?
C57A C52A C53A 114.6(10) . . ?
C57A C52A C51 125.4(8) . . ?
C53A C52A C51 120.0(7) . . ?
C54A C53A C52A 123.6(15) . . ?
C53A C54A C55A 121.0(16) . . ?
C54A C55A C56A 113.5(12) . . ?
C54A C55A C58A 121.9(14) . . ?
C56A C55A C58A 123.4(14) . . ?
C57A C56A C55A 124.0(13) . . ?
C56A C57A C52A 121.1(13) . . ?
C59A C58A C55A 127.3(15) . . ?
C53B C52B C57B 121.4(10) . . ?
C53B C52B C51 126.2(8) . . ?
C57B C52B C51 112.4(8) . . ?
C52B C53B C54B 117.8(14) . . ?
C53B C54B C55B 120.4(15) . . ?
C54B C55B C56B 117.9(12) . . ?
C54B C55B C58B 121.1(15) . . ?
C56B C55B C58B 118.5(16) . . ?
C57B C56B C55B 119.3(15) . . ?
C56B C57B C52B 119.1(14) . . ?
C59B C58B C55B 126.6(15) . . ?

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.144

