# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_bip271_a
_database_code_depnum_ccdc_archive 'CCDC 2174168'
loop_
_audit_author_name
_audit_author_address
'Uta Albold'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-05-22 deposited with the CCDC.	2022-07-15 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         ?
_chemical_formula_sum            'C18 H25 N2 O4 Rh S2'
_chemical_formula_weight         500.43

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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.6126(12)
_cell_length_b                   17.3901(15)
_cell_length_c                   7.9408(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1879.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    2302
_cell_measurement_theta_min      2.342
_cell_measurement_theta_max      28.316

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.159
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55638
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2410
_reflns_number_gt                2302
_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 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'Saint + (Bruker, 2009)'
_computing_structure_solution    'intrinsic phasing'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_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)+(0.0263P)²+1.9605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2410
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0492
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_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 0.56159(2) 0.2500 0.34235(2) 0.00448(6) Uani 1 2 d S T P . .
C1 C 0.72547(10) 0.29075(8) 0.57063(17) 0.0070(3) Uani 1 1 d . . . . .
N1 N 0.64316(9) 0.32325(7) 0.48863(15) 0.0068(2) Uani 1 1 d . . . . .
O1 O 0.50755(8) 0.41629(6) 0.48245(15) 0.0115(2) Uani 1 1 d . . . . .
S1 S 0.60846(3) 0.41096(2) 0.53457(4) 0.00730(8) Uani 1 1 d . . . . .
O2 O 0.63128(8) 0.42945(6) 0.70769(14) 0.0124(2) Uani 1 1 d . . . . .
C2 C 0.80262(11) 0.33017(9) 0.64839(18) 0.0101(3) Uani 1 1 d . . . . .
H2 H 0.8031 0.3848 0.6486 0.012 Uiso 1 1 calc R U . . .
C7 C 0.42029(10) 0.20805(8) 0.24277(18) 0.0078(3) Uani 1 1 d . . . . .
C6 C 0.49772(11) 0.18258(8) 0.13683(18) 0.0082(3) Uani 1 1 d . . . . .
C5 C 0.54729(15) 0.2500 0.0733(3) 0.0086(4) Uani 1 2 d S T P . .
C4 C 0.67806(11) 0.47405(8) 0.4067(2) 0.0124(3) Uani 1 1 d . . . . .
H4A H 0.6713 0.4589 0.2883 0.019 Uiso 1 1 calc R U . . .
H4B H 0.7474 0.4714 0.4396 0.019 Uiso 1 1 calc R U . . .
H4C H 0.6540 0.5268 0.4212 0.019 Uiso 1 1 calc R U . . .
C3 C 0.87861(11) 0.29016(9) 0.72536(19) 0.0113(3) Uani 1 1 d . . . . .
H3 H 0.9307 0.3174 0.7781 0.014 Uiso 1 1 calc R U . . .
C10 C 0.34267(11) 0.16072(9) 0.32434(19) 0.0108(3) Uani 1 1 d . . . . .
H10A H 0.2789 0.1724 0.2730 0.016 Uiso 1 1 calc R U . . .
H10B H 0.3403 0.1725 0.4449 0.016 Uiso 1 1 calc R U . . .
H10C H 0.3577 0.1061 0.3088 0.016 Uiso 1 1 calc R U . . .
C9 C 0.51888(12) 0.10145(8) 0.0842(2) 0.0126(3) Uani 1 1 d . . . . .
H9A H 0.4823 0.0896 -0.0189 0.019 Uiso 1 1 calc R U . . .
H9B H 0.4987 0.0661 0.1739 0.019 Uiso 1 1 calc R U . . .
H9C H 0.5894 0.0956 0.0632 0.019 Uiso 1 1 calc R U . . .
C8 C 0.62725(16) 0.2500 -0.0540(3) 0.0130(4) Uani 1 2 d S T P . .
H8A H 0.5996 0.2395 -0.1656 0.019 Uiso 0.5 1 calc R U P . .
H8B H 0.6754 0.2101 -0.0256 0.019 Uiso 0.5 1 calc R U P . .
H8C H 0.6596 0.3004 -0.0548 0.019 Uiso 0.5 1 calc R U P . .


_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 N1 2.0506(12) . ?
Rh1 N1 2.0506(12) 7_565 ?
Rh1 C5 2.146(2) . ?
Rh1 C6 2.1895(14) . ?
Rh1 C6 2.1895(14) 7_565 ?
Rh1 C7 2.2040(14) . ?
Rh1 C7 2.2040(14) 7_565 ?
C1 C2 1.398(2) . ?
C1 N1 1.4138(18) . ?
C1 C1 1.417(3) 7_565 ?
N1 S1 1.6378(12) . ?
O1 S1 1.4376(11) . ?
S1 O2 1.4456(11) . ?
S1 C4 1.7701(15) . ?
C2 C3 1.388(2) . ?
C2 H2 0.9500 . ?
C7 C6 1.419(2) . ?
C7 C7 1.459(3) 7_565 ?
C7 C10 1.488(2) . ?
C6 C5 1.4438(18) . ?
C6 C9 1.499(2) . ?
C5 C6 1.4437(18) 7_565 ?
C5 C8 1.485(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 C3 1.397(3) 7_565 ?
C3 H3 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 N1 76.81(7) . 7_565 ?
N1 Rh1 C5 127.83(5) . . ?
N1 Rh1 C5 127.83(5) 7_565 . ?
N1 Rh1 C6 165.91(5) . . ?
N1 Rh1 C6 107.73(5) 7_565 . ?
C5 Rh1 C6 38.89(5) . . ?
N1 Rh1 C6 107.74(5) . 7_565 ?
N1 Rh1 C6 165.90(5) 7_565 7_565 ?
C5 Rh1 C6 38.89(5) . 7_565 ?
C6 Rh1 C6 64.75(8) . 7_565 ?
N1 Rh1 C7 151.82(5) . . ?
N1 Rh1 C7 118.04(5) 7_565 . ?
C5 Rh1 C7 64.12(6) . . ?
C6 Rh1 C7 37.70(5) . . ?
C6 Rh1 C7 64.10(5) 7_565 . ?
N1 Rh1 C7 118.04(5) . 7_565 ?
N1 Rh1 C7 151.82(5) 7_565 7_565 ?
C5 Rh1 C7 64.12(6) . 7_565 ?
C6 Rh1 C7 64.10(5) . 7_565 ?
C6 Rh1 C7 37.70(5) 7_565 7_565 ?
C7 Rh1 C7 38.66(7) . 7_565 ?
C2 C1 N1 127.06(13) . . ?
C2 C1 C1 119.37(8) . 7_565 ?
N1 C1 C1 113.57(7) . 7_565 ?
C1 N1 S1 119.89(10) . . ?
C1 N1 Rh1 116.21(9) . . ?
S1 N1 Rh1 123.27(7) . . ?
O1 S1 O2 117.69(7) . . ?
O1 S1 N1 105.75(6) . . ?
O2 S1 N1 110.92(7) . . ?
O1 S1 C4 107.84(7) . . ?
O2 S1 C4 107.03(7) . . ?
N1 S1 C4 107.16(7) . . ?
C3 C2 C1 120.56(14) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C6 C7 C7 108.18(8) . 7_565 ?
C6 C7 C10 127.79(13) . . ?
C7 C7 C10 123.59(8) 7_565 . ?
C6 C7 Rh1 70.60(8) . . ?
C7 C7 Rh1 70.67(4) 7_565 . ?
C10 C7 Rh1 130.30(10) . . ?
C7 C6 C5 107.51(13) . . ?
C7 C6 C9 126.97(13) . . ?
C5 C6 C9 125.23(13) . . ?
C7 C6 Rh1 71.71(8) . . ?
C5 C6 Rh1 68.91(10) . . ?
C9 C6 Rh1 129.45(10) . . ?
C6 C5 C6 108.58(18) 7_565 . ?
C6 C5 C8 125.48(9) 7_565 . ?
C6 C5 C8 125.48(9) . . ?
C6 C5 Rh1 72.20(10) 7_565 . ?
C6 C5 Rh1 72.20(10) . . ?
C8 C5 Rh1 127.67(15) . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 C3 120.07(9) . 7_565 ?
C2 C3 H3 120.0 . . ?
C3 C3 H3 120.0 7_565 . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.076



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Ethanol'
####################################################################### 
# 
# 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_bip396_a
_database_code_depnum_ccdc_archive 'CCDC 2174170'
loop_
_audit_author_name
_audit_author_address
'Uta Albold'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-05-22 deposited with the CCDC.	2022-07-15 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         ?
_chemical_formula_sum            'C17 H23 N2 O2 Rh S'
_chemical_formula_weight         422.34

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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.266(3)
_cell_length_b                   15.322(3)
_cell_length_c                   16.848(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3424.7(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      2.363
_cell_measurement_theta_max      26.421

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.130
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55917
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.363
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3510
_reflns_number_gt                3000
_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 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'Saint + (Bruker, 2009)'
_computing_structure_solution    'intrinsic phasing'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamnond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_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)+(0.0245P)²+3.8853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3510
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_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 0.69985(2) 0.30453(2) 0.28121(2) 0.00809(6) Uani 1 1 d . . . . .
H1 H 0.795(2) 0.1698(19) 0.3271(17) 0.030(8) Uiso 1 1 d . . . . .
N1 N 0.77548(13) 0.38628(11) 0.35926(10) 0.0109(4) Uani 1 1 d . . . . .
S1 S 0.74534(4) 0.48558(3) 0.38083(3) 0.01330(11) Uani 1 1 d . . . . .
C1 C 0.85225(16) 0.34544(13) 0.40437(12) 0.0109(4) Uani 1 1 d . . . . .
C2 C 0.85825(15) 0.25464(13) 0.38867(12) 0.0109(4) Uani 1 1 d . . . . .
N2 N 0.79065(13) 0.22436(12) 0.33402(11) 0.0119(4) Uani 1 1 d . . . . .
C3 C 0.93105(16) 0.20379(14) 0.42757(12) 0.0140(4) Uani 1 1 d . . . . .
H3 H 0.9351 0.1430 0.4172 0.017 Uiso 1 1 calc R U . . .
C4 C 0.99708(16) 0.24188(15) 0.48106(12) 0.0161(5) Uani 1 1 d . . . . .
H4 H 1.0460 0.2071 0.5074 0.019 Uiso 1 1 calc R U . . .
C5 C 0.99183(17) 0.33126(15) 0.49620(13) 0.0159(5) Uani 1 1 d . . . . .
H5 H 1.0377 0.3572 0.5325 0.019 Uiso 1 1 calc R U . . .
C6 C 0.91988(16) 0.38259(14) 0.45853(12) 0.0149(4) Uani 1 1 d . . . . .
H6 H 0.9166 0.4433 0.4696 0.018 Uiso 1 1 calc R U . . .
C10 C 0.68798(19) 0.47870(16) 0.47556(13) 0.0229(5) Uani 1 1 d . . . . .
H10A H 0.6248 0.4458 0.4714 0.034 Uiso 1 1 calc R U . . .
H10B H 0.6738 0.5376 0.4953 0.034 Uiso 1 1 calc R U . . .
H10C H 0.7336 0.4489 0.5124 0.034 Uiso 1 1 calc R U . . .
O10 O 0.66897(12) 0.51463(9) 0.32605(9) 0.0184(3) Uani 1 1 d . . . . .
C20 C 0.61963(16) 0.37310(13) 0.18464(12) 0.0119(4) Uani 1 1 d . . . . .
O11 O 0.83272(13) 0.54110(10) 0.38838(10) 0.0232(4) Uani 1 1 d . . . . .
C21 C 0.54836(16) 0.34506(13) 0.24253(12) 0.0117(4) Uani 1 1 d . . . . .
C22 C 0.55636(15) 0.25068(13) 0.24857(13) 0.0116(4) Uani 1 1 d . . . . .
C23 C 0.63254(16) 0.22223(13) 0.19446(12) 0.0110(4) Uani 1 1 d . . . . .
C24 C 0.67210(15) 0.29761(13) 0.15529(12) 0.0115(4) Uani 1 1 d . . . . .
C25 C 0.63407(18) 0.46355(14) 0.15359(13) 0.0182(5) Uani 1 1 d . . . . .
H25A H 0.7063 0.4769 0.1511 0.027 Uiso 1 1 calc R U . . .
H25B H 0.6006 0.5052 0.1890 0.027 Uiso 1 1 calc R U . . .
H25C H 0.6048 0.4679 0.1003 0.027 Uiso 1 1 calc R U . . .
C26 C 0.47496(16) 0.40025(15) 0.28695(13) 0.0186(5) Uani 1 1 d . . . . .
H26A H 0.4972 0.4612 0.2856 0.028 Uiso 1 1 calc R U . . .
H26B H 0.4712 0.3804 0.3422 0.028 Uiso 1 1 calc R U . . .
H26C H 0.4083 0.3954 0.2623 0.028 Uiso 1 1 calc R U . . .
C27 C 0.49245(17) 0.19297(15) 0.29887(13) 0.0188(5) Uani 1 1 d . . . . .
H27A H 0.4337 0.1737 0.2683 0.028 Uiso 1 1 calc R U . . .
H27B H 0.4699 0.2253 0.3458 0.028 Uiso 1 1 calc R U . . .
H27C H 0.5317 0.1420 0.3155 0.028 Uiso 1 1 calc R U . . .
C28 C 0.66349(18) 0.12958(14) 0.18038(13) 0.0175(5) Uani 1 1 d . . . . .
H28A H 0.6204 0.1038 0.1393 0.026 Uiso 1 1 calc R U . . .
H28B H 0.6564 0.0963 0.2297 0.026 Uiso 1 1 calc R U . . .
H28C H 0.7339 0.1279 0.1629 0.026 Uiso 1 1 calc R U . . .
C29 C 0.75034(17) 0.29868(15) 0.09093(12) 0.0173(5) Uani 1 1 d . . . . .
H29A H 0.7172 0.3049 0.0392 0.026 Uiso 1 1 calc R U . . .
H29B H 0.7886 0.2440 0.0921 0.026 Uiso 1 1 calc R U . . .
H29C H 0.7963 0.3479 0.0994 0.026 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 N2 1.9370(19) . ?
Rh1 N1 2.0748(18) . ?
Rh1 C23 2.127(2) . ?
Rh1 C22 2.146(2) . ?
Rh1 C24 2.156(2) . ?
Rh1 C21 2.202(2) . ?
Rh1 C20 2.210(2) . ?
N1 C1 1.417(3) . ?
N1 S1 1.6147(18) . ?
S1 O10 1.4410(16) . ?
S1 O11 1.4434(17) . ?
S1 C10 1.771(2) . ?
C1 C6 1.401(3) . ?
C1 C2 1.418(3) . ?
C2 N2 1.366(3) . ?
C2 C3 1.403(3) . ?
N2 H1 0.85(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 C21 1.425(3) . ?
C20 C24 1.438(3) . ?
C20 C25 1.494(3) . ?
C21 C22 1.453(3) . ?
C21 C26 1.491(3) . ?
C22 C23 1.429(3) . ?
C22 C27 1.490(3) . ?
C23 C24 1.430(3) . ?
C23 C28 1.497(3) . ?
C24 C29 1.501(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 N1 77.93(7) . . ?
N2 Rh1 C23 101.58(8) . . ?
N1 Rh1 C23 175.19(8) . . ?
N2 Rh1 C22 115.18(8) . . ?
N1 Rh1 C22 145.42(8) . . ?
C23 Rh1 C22 39.08(8) . . ?
N2 Rh1 C24 121.81(8) . . ?
N1 Rh1 C24 137.39(7) . . ?
C23 Rh1 C24 39.00(8) . . ?
C22 Rh1 C24 65.01(8) . . ?
N2 Rh1 C21 151.93(8) . . ?
N1 Rh1 C21 117.30(7) . . ?
C23 Rh1 C21 65.21(8) . . ?
C22 Rh1 C21 39.03(8) . . ?
C24 Rh1 C21 64.33(8) . . ?
N2 Rh1 C20 159.92(8) . . ?
N1 Rh1 C20 114.36(7) . . ?
C23 Rh1 C20 64.77(8) . . ?
C22 Rh1 C20 64.35(8) . . ?
C24 Rh1 C20 38.43(8) . . ?
C21 Rh1 C20 37.68(8) . . ?
C1 N1 S1 118.27(14) . . ?
C1 N1 Rh1 114.90(13) . . ?
S1 N1 Rh1 126.28(10) . . ?
O10 S1 O11 116.04(10) . . ?
O10 S1 N1 108.72(9) . . ?
O11 S1 N1 112.10(10) . . ?
O10 S1 C10 107.07(11) . . ?
O11 S1 C10 107.50(11) . . ?
N1 S1 C10 104.66(11) . . ?
C6 C1 N1 129.09(19) . . ?
C6 C1 C2 118.96(19) . . ?
N1 C1 C2 111.94(18) . . ?
N2 C2 C3 125.30(19) . . ?
N2 C2 C1 114.95(18) . . ?
C3 C2 C1 119.74(19) . . ?
C2 N2 Rh1 120.16(14) . . ?
C2 N2 H1 112.7(19) . . ?
Rh1 N2 H1 127.1(19) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
S1 C10 H10A 109.5 . . ?
S1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C20 C24 108.31(18) . . ?
C21 C20 C25 127.21(19) . . ?
C24 C20 C25 124.33(19) . . ?
C21 C20 Rh1 70.86(12) . . ?
C24 C20 Rh1 68.75(11) . . ?
C25 C20 Rh1 129.59(15) . . ?
C20 C21 C22 107.43(18) . . ?
C20 C21 C26 127.29(19) . . ?
C22 C21 C26 125.2(2) . . ?
C20 C21 Rh1 71.45(12) . . ?
C22 C21 Rh1 68.41(12) . . ?
C26 C21 Rh1 127.40(15) . . ?
C23 C22 C21 108.08(18) . . ?
C23 C22 C27 125.75(19) . . ?
C21 C22 C27 126.1(2) . . ?
C23 C22 Rh1 69.73(11) . . ?
C21 C22 Rh1 72.56(12) . . ?
C27 C22 Rh1 125.97(15) . . ?
C22 C23 C24 107.92(18) . . ?
C22 C23 C28 125.75(19) . . ?
C24 C23 C28 126.32(19) . . ?
C22 C23 Rh1 71.19(12) . . ?
C24 C23 Rh1 71.59(12) . . ?
C28 C23 Rh1 123.78(15) . . ?
C23 C24 C20 108.26(18) . . ?
C23 C24 C29 126.58(19) . . ?
C20 C24 C29 125.06(19) . . ?
C23 C24 Rh1 69.41(12) . . ?
C20 C24 Rh1 72.81(12) . . ?
C29 C24 Rh1 126.32(14) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.072



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, ethanol'
####################################################################### 
# 
# 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_sar276
_database_code_depnum_ccdc_archive 'CCDC 2175088'
loop_
_audit_author_name
_audit_author_address
'Robert Walter'
;University Stuttgart
Germany
;
_audit_update_record             
;
2022-05-26 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-07-21
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H44 N2 Rh2, 2(B F4)'
_chemical_formula_sum            'C38 H44 B2 F8 N2 Rh2'
_chemical_formula_weight         908.19
_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'
B B 0.0013 0.0007 '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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9758(7)
_cell_length_b                   16.8728(9)
_cell_length_c                   18.2875(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.504(3)
_cell_angle_gamma                90
_cell_volume                     3948.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7158
_cell_measurement_temperature    140.01
_cell_measurement_theta_max      28.402
_cell_measurement_theta_min      1.653
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.752
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_min         1.653
_diffrn_ambient_temperature      140.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7158
_reflns_number_total             9848
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9848
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+5.4300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Others
 Sof(F5A)=Sof(F2A)=1-FVAR(1)
 Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F00W)=Sof(F00Z)=1-FVAR(2)
 Sof(F1)=Sof(F3)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C3(H3), C4(H4), C5(H5)
4.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C38(H38), C32(H32), C31(H31), C29(H29), C37(H37), C34(H34),
 C30(H30), C35(H35), C36(H36)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh2 Rh 0.50377(2) 0.63941(2) 0.32817(2) 0.01585(7) Uani 1 1 d . U . . .
Rh1 Rh 0.13906(2) 0.59567(2) 0.28597(2) 0.01854(7) Uani 1 1 d . U . . .
F7 F 0.73564(18) 0.98840(14) 0.23556(13) 0.0439(6) Uani 1 1 d . U . . .
F4 F 0.7043(2) 0.71940(13) 0.60100(13) 0.0447(6) Uani 1 1 d . U . . .
N2 N 0.2546(2) 0.60559(16) 0.37357(14) 0.0179(6) Uani 1 1 d . U . . .
N1 N 0.2636(2) 0.56233(16) 0.24025(14) 0.0173(6) Uani 1 1 d . U . . .
F8 F 0.8799(2) 0.93312(18) 0.30166(14) 0.0565(8) Uani 1 1 d . U . . .
F2 F 0.5967(3) 0.62115(19) 0.55499(16) 0.0803(11) Uani 1 1 d . U . . .
C2 C 0.3474(2) 0.57681(19) 0.36342(17) 0.0164(7) Uani 1 1 d . U . . .
C1 C 0.3533(2) 0.55211(19) 0.28820(17) 0.0169(7) Uani 1 1 d . U . . .
C6 C 0.4509(2) 0.52529(19) 0.27258(18) 0.0184(7) Uani 1 1 d . U . . .
H6 H 0.459549 0.516935 0.219796 0.022 Uiso 1 1 calc R U . . .
C33 C 0.2397(2) 0.6246(2) 0.44751(17) 0.0191(7) Uani 1 1 d . U . . .
C3 C 0.4404(2) 0.57414(19) 0.41718(17) 0.0181(7) Uani 1 1 d . U . . .
H3 H 0.441270 0.600199 0.466389 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5312(3) 0.5373(2) 0.40204(18) 0.0212(7) Uani 1 1 d . U . . .
H4 H 0.595026 0.535366 0.441040 0.025 Uiso 1 1 calc R U . . .
C27 C 0.2575(2) 0.5349(2) 0.16588(17) 0.0181(7) Uani 1 1 d . U . . .
C11 C 0.5265(3) 0.75984(19) 0.36637(18) 0.0210(7) Uani 1 1 d . U . . .
C7 C 0.4555(3) 0.7586(2) 0.29690(18) 0.0208(7) Uani 1 1 d . U . . .
C9 C 0.6156(3) 0.7082(2) 0.2777(2) 0.0246(8) Uani 1 1 d . U . . .
C16 C 0.3439(3) 0.7831(2) 0.2830(2) 0.0275(8) Uani 1 1 d . U . . .
H16A H 0.301463 0.740663 0.256742 0.041 Uiso 1 1 calc R U . . .
H16B H 0.336211 0.831357 0.252782 0.041 Uiso 1 1 calc R U . . .
H16C H 0.320583 0.793475 0.330428 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5366(3) 0.5114(2) 0.32931(18) 0.0203(7) Uani 1 1 d . U . . .
H5 H 0.604191 0.491648 0.316729 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5115(3) 0.7267(2) 0.24263(18) 0.0225(7) Uani 1 1 d . U . . .
C19 C -0.0051(3) 0.6008(2) 0.3318(2) 0.0289(8) Uani 1 1 d . U . . .
C28 C 0.2321(3) 0.5872(2) 0.10758(19) 0.0244(8) Uani 1 1 d . U . . .
H28 H 0.222519 0.641882 0.116998 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6247(3) 0.7297(2) 0.3548(2) 0.0254(8) Uani 1 1 d . U . . .
C17 C 0.0011(3) 0.6318(2) 0.2089(2) 0.0282(8) Uani 1 1 d . U . . .
C38 C 0.2380(3) 0.5643(2) 0.49844(19) 0.0250(8) Uani 1 1 d . U . . .
H38 H 0.247039 0.510770 0.484744 0.030 Uiso 1 1 calc R U . . .
C32 C 0.2740(3) 0.4558(2) 0.15197(18) 0.0223(7) Uani 1 1 d . U . . .
H32 H 0.293626 0.419950 0.191905 0.027 Uiso 1 1 calc R U . . .
C18 C -0.0018(3) 0.6647(2) 0.2825(2) 0.0308(9) Uani 1 1 d . U . . .
C31 C 0.2618(3) 0.4291(2) 0.07931(19) 0.0285(8) Uani 1 1 d . U . . .
H31 H 0.272224 0.374571 0.069647 0.034 Uiso 1 1 calc R U . . .
F1 F 0.6319(5) 0.6407(3) 0.6775(2) 0.0500(16) Uani 0.684(14) 1 d . U P A 1
F5 F 0.7513(10) 0.9946(18) 0.3514(8) 0.061(4) Uani 0.44(4) 1 d . U P B 1
C21 C 0.0023(3) 0.5490(2) 0.2152(2) 0.0268(8) Uani 1 1 d . U . . .
F3 F 0.7553(4) 0.5924(3) 0.6210(4) 0.069(2) Uani 0.684(14) 1 d . U P A 1
C29 C 0.2205(3) 0.5595(2) 0.03508(19) 0.0282(8) Uani 1 1 d . U . . .
H29 H 0.202586 0.595418 -0.005049 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5013(3) 0.7902(2) 0.43861(19) 0.0323(9) Uani 1 1 d . U . . .
H12A H 0.427189 0.781105 0.440388 0.048 Uiso 1 1 calc R U . . .
H12B H 0.516295 0.847077 0.442792 0.048 Uiso 1 1 calc R U . . .
H12C H 0.544080 0.762133 0.479775 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4688(3) 0.7180(2) 0.16196(18) 0.0326(9) Uani 1 1 d . U . . .
H15A H 0.497648 0.670051 0.142758 0.049 Uiso 1 1 calc R U . . .
H15B H 0.488188 0.764351 0.134989 0.049 Uiso 1 1 calc R U . . .
H15C H 0.392472 0.713739 0.155252 0.049 Uiso 1 1 calc R U . . .
C37 C 0.2230(3) 0.5830(3) 0.5698(2) 0.0334(9) Uani 1 1 d . U . . .
H37 H 0.222947 0.542080 0.605459 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0020(3) 0.5284(2) 0.2914(2) 0.0284(8) Uani 1 1 d . U . . .
F6 F 0.7131(12) 0.8796(14) 0.2947(17) 0.077(6) Uani 0.44(4) 1 d . U P B 1
C34 C 0.2232(3) 0.7017(2) 0.4663(2) 0.0310(9) Uani 1 1 d . U . . .
H34 H 0.222382 0.742411 0.430325 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2348(3) 0.4808(2) 0.02110(19) 0.0310(9) Uani 1 1 d . U . . .
H30 H 0.226000 0.461996 -0.028523 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2077(3) 0.7204(3) 0.5372(2) 0.0391(10) Uani 1 1 d . U . . .
H35 H 0.196721 0.773898 0.550238 0.047 Uiso 1 1 calc R U . . .
C14 C 0.7016(3) 0.6762(2) 0.2413(2) 0.0380(10) Uani 1 1 d . U . . .
H14A H 0.743054 0.638297 0.274620 0.057 Uiso 1 1 calc R U . . .
H14B H 0.746505 0.719831 0.230380 0.057 Uiso 1 1 calc R U . . .
H14C H 0.671739 0.649439 0.195120 0.057 Uiso 1 1 calc R U . . .
C26 C 0.0019(3) 0.4899(3) 0.1546(2) 0.0404(11) Uani 1 1 d . U . . .
H26A H 0.051661 0.447392 0.171587 0.061 Uiso 1 1 calc R U . . .
H26B H 0.022165 0.515926 0.111267 0.061 Uiso 1 1 calc R U . . .
H26C H -0.068326 0.467426 0.141228 0.061 Uiso 1 1 calc R U . . .
C24 C -0.0161(3) 0.6047(3) 0.4116(2) 0.0455(12) Uani 1 1 d . U . . .
H24A H 0.030561 0.565718 0.439721 0.068 Uiso 1 1 calc R U . . .
H24B H -0.088558 0.592865 0.416726 0.068 Uiso 1 1 calc R U . . .
H24C H 0.002314 0.657914 0.430817 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7224(3) 0.7253(3) 0.4106(2) 0.0374(10) Uani 1 1 d . U . . .
H13A H 0.704470 0.720942 0.460387 0.056 Uiso 1 1 calc R U . . .
H13B H 0.763983 0.773351 0.407483 0.056 Uiso 1 1 calc R U . . .
H13C H 0.763031 0.678807 0.400411 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2082(3) 0.6606(3) 0.5890(2) 0.0416(11) Uani 1 1 d . U . . .
H36 H 0.198304 0.673123 0.638064 0.050 Uiso 1 1 calc R U . . .
C23 C -0.0040(3) 0.7510(3) 0.2991(3) 0.0497(12) Uani 1 1 d . U . . .
H23A H 0.021618 0.759764 0.351923 0.075 Uiso 1 1 calc R U . . .
H23B H -0.075870 0.770666 0.286627 0.075 Uiso 1 1 calc R U . . .
H23C H 0.040665 0.779445 0.269593 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0042(3) 0.4472(3) 0.3226(3) 0.0434(11) Uani 1 1 d . U . . .
H25A H -0.064802 0.422691 0.309028 0.065 Uiso 1 1 calc R U . . .
H25B H 0.022456 0.449788 0.376733 0.065 Uiso 1 1 calc R U . . .
H25C H 0.056372 0.415379 0.302689 0.065 Uiso 1 1 calc R U . . .
C22 C -0.0066(3) 0.6797(3) 0.1398(3) 0.0501(12) Uani 1 1 d . U . . .
H22A H 0.036886 0.727252 0.149643 0.075 Uiso 1 1 calc R U . . .
H22B H -0.079485 0.695354 0.123368 0.075 Uiso 1 1 calc R U . . .
H22C H 0.017681 0.648115 0.101066 0.075 Uiso 1 1 calc R U . . .
B2 B 0.7739(4) 0.9389(3) 0.2949(2) 0.0391(12) Uani 1 1 d . U . . .
B1 B 0.6740(4) 0.6428(3) 0.6091(3) 0.0406(12) Uani 1 1 d . U . . .
F5A F 0.7402(17) 0.8596(7) 0.2722(6) 0.066(4) Uani 0.56(4) 1 d . U P B 2
F2A F 0.7475(8) 0.9488(18) 0.3620(5) 0.070(5) Uani 0.56(4) 1 d . U P B 2
F00W F 0.6942(15) 0.6082(9) 0.6671(6) 0.075(7) Uani 0.316(14) 1 d . U P A 2
F00Z F 0.7552(15) 0.6073(9) 0.5630(13) 0.134(7) Uani 0.316(14) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh2 C2 2.466(3) . ?
Rh2 C1 2.459(3) . ?
Rh2 C6 2.232(3) . ?
Rh2 C3 2.232(3) . ?
Rh2 C4 2.183(3) . ?
Rh2 C11 2.153(3) . ?
Rh2 C7 2.155(3) . ?
Rh2 C9 2.178(3) . ?
Rh2 C5 2.200(3) . ?
Rh2 C8 2.163(3) . ?
Rh2 C10 2.184(3) . ?
Rh1 N2 2.012(3) . ?
Rh1 N1 2.018(3) . ?
Rh1 C19 2.174(3) . ?
Rh1 C17 2.175(3) . ?
Rh1 C18 2.160(3) . ?
Rh1 C21 2.165(3) . ?
Rh1 C20 2.125(4) . ?
F7 B2 1.395(5) . ?
F4 B1 1.366(5) . ?
N2 C2 1.339(4) . ?
N2 C33 1.434(4) . ?
N1 C1 1.348(4) . ?
N1 C27 1.427(4) . ?
F8 B2 1.364(5) . ?
F2 B1 1.339(5) . ?
C2 C1 1.451(4) . ?
C2 C3 1.426(4) . ?
C1 C6 1.418(4) . ?
C6 H6 1.0000 . ?
C6 C5 1.410(4) . ?
C33 C38 1.382(5) . ?
C33 C34 1.370(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.400(5) . ?
C4 H4 1.0000 . ?
C4 C5 1.412(5) . ?
C27 C28 1.382(4) . ?
C27 C32 1.382(5) . ?
C11 C7 1.441(4) . ?
C11 C10 1.419(5) . ?
C11 C12 1.502(5) . ?
C7 C16 1.487(5) . ?
C7 C8 1.429(5) . ?
C9 C8 1.431(5) . ?
C9 C10 1.441(5) . ?
C9 C14 1.492(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 H5 1.0000 . ?
C8 C15 1.495(4) . ?
C19 C18 1.410(6) . ?
C19 C20 1.438(5) . ?
C19 C24 1.492(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C10 C13 1.492(5) . ?
C17 C18 1.463(5) . ?
C17 C21 1.403(5) . ?
C17 C22 1.488(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.386(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.387(5) . ?
C18 C23 1.488(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.376(5) . ?
F1 B1 1.446(7) . ?
F5 B2 1.462(15) . ?
C21 C20 1.436(5) . ?
C21 C26 1.490(5) . ?
F3 B1 1.344(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.372(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.379(6) . ?
C20 C25 1.484(5) . ?
F6 B2 1.273(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(5) . ?
C30 H30 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.384(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C36 H36 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
B2 F5A 1.446(12) . ?
B2 F2A 1.338(9) . ?
B1 F00W 1.200(10) . ?
B1 F00Z 1.573(18) . ?

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 Rh2 C2 34.28(10) . . ?
C6 Rh2 C2 62.95(11) . . ?
C6 Rh2 C1 34.76(11) . . ?
C3 Rh2 C2 34.90(10) . . ?
C3 Rh2 C1 63.33(11) . . ?
C3 Rh2 C6 77.52(12) . . ?
C4 Rh2 C2 63.72(11) . . ?
C4 Rh2 C1 75.61(11) . . ?
C4 Rh2 C6 66.87(12) . . ?
C4 Rh2 C3 36.96(12) . . ?
C4 Rh2 C5 37.59(12) . . ?
C4 Rh2 C10 112.03(13) . . ?
C11 Rh2 C2 113.21(12) . . ?
C11 Rh2 C1 136.17(12) . . ?
C11 Rh2 C6 167.77(12) . . ?
C11 Rh2 C3 106.05(12) . . ?
C11 Rh2 C4 123.01(13) . . ?
C11 Rh2 C7 39.08(12) . . ?
C11 Rh2 C9 64.49(13) . . ?
C11 Rh2 C5 155.10(12) . . ?
C11 Rh2 C8 64.64(12) . . ?
C11 Rh2 C10 38.20(13) . . ?
C7 Rh2 C2 104.68(12) . . ?
C7 Rh2 C1 107.37(12) . . ?
C7 Rh2 C6 129.06(12) . . ?
C7 Rh2 C3 121.88(12) . . ?
C7 Rh2 C4 155.73(13) . . ?
C7 Rh2 C9 64.86(13) . . ?
C7 Rh2 C5 164.91(12) . . ?
C7 Rh2 C8 38.64(13) . . ?
C7 Rh2 C10 64.83(13) . . ?
C9 Rh2 C2 166.74(12) . . ?
C9 Rh2 C1 138.17(12) . . ?
C9 Rh2 C6 116.29(13) . . ?
C9 Rh2 C3 157.38(12) . . ?
C9 Rh2 C4 129.10(13) . . ?
C9 Rh2 C5 112.66(13) . . ?
C9 Rh2 C10 38.59(13) . . ?
C5 Rh2 C2 75.15(12) . . ?
C5 Rh2 C1 63.77(11) . . ?
C5 Rh2 C6 37.08(11) . . ?
C5 Rh2 C3 66.61(12) . . ?
C8 Rh2 C2 128.27(12) . . ?
C8 Rh2 C1 108.82(12) . . ?
C8 Rh2 C6 107.79(12) . . ?
C8 Rh2 C3 158.49(13) . . ?
C8 Rh2 C4 164.37(13) . . ?
C8 Rh2 C9 38.48(13) . . ?
C8 Rh2 C5 130.01(13) . . ?
C8 Rh2 C10 64.44(13) . . ?
C10 Rh2 C2 146.36(12) . . ?
C10 Rh2 C1 172.07(12) . . ?
C10 Rh2 C6 149.22(13) . . ?
C10 Rh2 C3 121.28(12) . . ?
C10 Rh2 C5 123.48(13) . . ?
N2 Rh1 N1 79.09(11) . . ?
N2 Rh1 C19 105.39(12) . . ?
N2 Rh1 C17 156.65(13) . . ?
N2 Rh1 C18 119.62(13) . . ?
N2 Rh1 C21 159.33(13) . . ?
N2 Rh1 C20 121.77(13) . . ?
N1 Rh1 C19 165.82(13) . . ?
N1 Rh1 C17 116.04(12) . . ?
N1 Rh1 C18 150.44(13) . . ?
N1 Rh1 C21 106.52(12) . . ?
N1 Rh1 C20 127.14(13) . . ?
C19 Rh1 C17 64.54(14) . . ?
C18 Rh1 C19 37.99(15) . . ?
C18 Rh1 C17 39.44(14) . . ?
C18 Rh1 C21 64.69(14) . . ?
C21 Rh1 C19 64.67(14) . . ?
C21 Rh1 C17 37.71(14) . . ?
C20 Rh1 C19 39.06(14) . . ?
C20 Rh1 C17 64.81(14) . . ?
C20 Rh1 C18 65.08(15) . . ?
C20 Rh1 C21 39.08(14) . . ?
C2 N2 Rh1 115.3(2) . . ?
C2 N2 C33 118.4(3) . . ?
C33 N2 Rh1 124.8(2) . . ?
C1 N1 Rh1 115.5(2) . . ?
C1 N1 C27 119.0(3) . . ?
C27 N1 Rh1 124.3(2) . . ?
N2 C2 Rh2 132.7(2) . . ?
N2 C2 C1 115.2(3) . . ?
N2 C2 C3 126.4(3) . . ?
C1 C2 Rh2 72.58(18) . . ?
C3 C2 Rh2 63.52(17) . . ?
C3 C2 C1 118.2(3) . . ?
N1 C1 Rh2 132.5(2) . . ?
N1 C1 C2 113.9(3) . . ?
N1 C1 C6 127.9(3) . . ?
C2 C1 Rh2 73.14(18) . . ?
C6 C1 Rh2 63.85(17) . . ?
C6 C1 C2 118.1(3) . . ?
Rh2 C6 H6 119.1 . . ?
C1 C6 Rh2 81.40(19) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 Rh2 70.24(19) . . ?
C5 C6 C1 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C38 C33 N2 119.3(3) . . ?
C34 C33 N2 120.0(3) . . ?
C34 C33 C38 120.6(3) . . ?
Rh2 C3 H3 119.3 . . ?
C2 C3 Rh2 81.58(19) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 Rh2 69.62(18) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
Rh2 C4 H4 119.9 . . ?
C3 C4 Rh2 73.42(19) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 Rh2 71.88(19) . . ?
C5 C4 H4 119.9 . . ?
C28 C27 N1 119.8(3) . . ?
C32 C27 N1 120.2(3) . . ?
C32 C27 C28 120.0(3) . . ?
C7 C11 Rh2 70.54(19) . . ?
C7 C11 C12 125.4(3) . . ?
C10 C11 Rh2 72.1(2) . . ?
C10 C11 C7 108.8(3) . . ?
C10 C11 C12 125.7(3) . . ?
C12 C11 Rh2 124.7(2) . . ?
C11 C7 Rh2 70.38(19) . . ?
C11 C7 C16 127.5(3) . . ?
C16 C7 Rh2 122.5(2) . . ?
C8 C7 Rh2 70.97(19) . . ?
C8 C7 C11 107.1(3) . . ?
C8 C7 C16 125.4(3) . . ?
C8 C9 Rh2 70.19(19) . . ?
C8 C9 C10 107.6(3) . . ?
C8 C9 C14 126.8(3) . . ?
C10 C9 Rh2 70.92(19) . . ?
C10 C9 C14 125.5(3) . . ?
C14 C9 Rh2 126.6(3) . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Rh2 C5 H5 120.1 . . ?
C6 C5 Rh2 72.68(19) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 Rh2 70.52(19) . . ?
C4 C5 H5 120.1 . . ?
C7 C8 Rh2 70.38(18) . . ?
C7 C8 C9 108.7(3) . . ?
C7 C8 C15 125.0(3) . . ?
C9 C8 Rh2 71.33(19) . . ?
C9 C8 C15 126.2(3) . . ?
C15 C8 Rh2 126.3(2) . . ?
C18 C19 Rh1 70.5(2) . . ?
C18 C19 C20 108.1(3) . . ?
C18 C19 C24 127.6(4) . . ?
C20 C19 Rh1 68.7(2) . . ?
C20 C19 C24 124.3(4) . . ?
C24 C19 Rh1 127.3(3) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C11 C10 Rh2 69.73(19) . . ?
C11 C10 C9 107.8(3) . . ?
C11 C10 C13 126.8(3) . . ?
C9 C10 Rh2 70.49(19) . . ?
C9 C10 C13 125.4(3) . . ?
C13 C10 Rh2 128.0(3) . . ?
C18 C17 Rh1 69.71(19) . . ?
C18 C17 C22 124.5(4) . . ?
C21 C17 Rh1 70.8(2) . . ?
C21 C17 C18 107.7(3) . . ?
C21 C17 C22 127.6(4) . . ?
C22 C17 Rh1 129.4(3) . . ?
C33 C38 H38 120.4 . . ?
C33 C38 C37 119.2(4) . . ?
C37 C38 H38 120.4 . . ?
C27 C32 H32 120.2 . . ?
C27 C32 C31 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C19 C18 Rh1 71.5(2) . . ?
C19 C18 C17 107.8(3) . . ?
C19 C18 C23 127.9(4) . . ?
C17 C18 Rh1 70.8(2) . . ?
C17 C18 C23 124.3(4) . . ?
C23 C18 Rh1 124.5(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C17 C21 Rh1 71.5(2) . . ?
C17 C21 C20 108.6(3) . . ?
C17 C21 C26 127.4(4) . . ?
C20 C21 Rh1 69.0(2) . . ?
C20 C21 C26 124.0(4) . . ?
C26 C21 Rh1 126.1(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C19 C20 Rh1 72.3(2) . . ?
C19 C20 C25 125.9(4) . . ?
C21 C20 Rh1 72.0(2) . . ?
C21 C20 C19 107.7(3) . . ?
C21 C20 C25 126.4(4) . . ?
C25 C20 Rh1 123.2(3) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F7 B2 F5 94.4(11) . . ?
F7 B2 F5A 106.2(5) . . ?
F8 B2 F7 109.7(4) . . ?
F8 B2 F5 107.4(6) . . ?
F8 B2 F5A 102.3(10) . . ?
F6 B2 F7 109.1(9) . . ?
F6 B2 F8 124.0(11) . . ?
F6 B2 F5 108.1(10) . . ?
F2A B2 F7 121.8(11) . . ?
F2A B2 F8 109.4(5) . . ?
F2A B2 F5A 105.5(9) . . ?
F4 B1 F1 105.9(4) . . ?
F4 B1 F00Z 94.1(8) . . ?
F2 B1 F4 111.8(4) . . ?
F2 B1 F1 106.8(5) . . ?
F2 B1 F3 114.8(5) . . ?
F2 B1 F00Z 89.2(9) . . ?
F3 B1 F4 112.6(5) . . ?
F3 B1 F1 104.1(5) . . ?
F00W B1 F4 122.1(6) . . ?
F00W B1 F2 123.2(7) . . ?
F00W B1 F00Z 102.8(11) . . ?

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
Rh2 C2 C1 N1 -129.6(3) . . . . ?
Rh2 C2 C1 C6 46.8(3) . . . . ?
Rh2 C2 C3 C4 -59.8(3) . . . . ?
Rh2 C1 C6 C5 60.2(3) . . . . ?
Rh2 C6 C5 C4 55.0(3) . . . . ?
Rh2 C3 C4 C5 -57.0(3) . . . . ?
Rh2 C4 C5 C6 -56.1(3) . . . . ?
Rh2 C11 C7 C16 116.4(4) . . . . ?
Rh2 C11 C7 C8 -61.9(2) . . . . ?
Rh2 C11 C10 C9 60.5(2) . . . . ?
Rh2 C11 C10 C13 -122.9(4) . . . . ?
Rh2 C7 C8 C9 -61.3(2) . . . . ?
Rh2 C7 C8 C15 121.2(3) . . . . ?
Rh2 C9 C8 C7 60.7(2) . . . . ?
Rh2 C9 C8 C15 -121.8(4) . . . . ?
Rh2 C9 C10 C11 -60.0(2) . . . . ?
Rh2 C9 C10 C13 123.4(4) . . . . ?
Rh1 N2 C2 Rh2 96.4(3) . . . . ?
Rh1 N2 C2 C1 7.4(4) . . . . ?
Rh1 N2 C2 C3 -177.7(3) . . . . ?
Rh1 N2 C33 C38 98.3(3) . . . . ?
Rh1 N2 C33 C34 -79.1(4) . . . . ?
Rh1 N1 C1 Rh2 -96.0(3) . . . . ?
Rh1 N1 C1 C2 -7.5(4) . . . . ?
Rh1 N1 C1 C6 176.6(3) . . . . ?
Rh1 N1 C27 C28 70.1(4) . . . . ?
Rh1 N1 C27 C32 -108.0(3) . . . . ?
Rh1 C19 C18 C17 61.9(2) . . . . ?
Rh1 C19 C18 C23 -119.8(4) . . . . ?
Rh1 C19 C20 C21 -63.7(2) . . . . ?
Rh1 C19 C20 C25 118.6(4) . . . . ?
Rh1 C17 C18 C19 -62.4(2) . . . . ?
Rh1 C17 C18 C23 119.3(4) . . . . ?
Rh1 C17 C21 C20 59.2(2) . . . . ?
Rh1 C17 C21 C26 -121.8(4) . . . . ?
Rh1 C21 C20 C19 63.9(2) . . . . ?
Rh1 C21 C20 C25 -118.4(4) . . . . ?
N2 C2 C1 Rh2 129.6(3) . . . . ?
N2 C2 C1 N1 0.1(4) . . . . ?
N2 C2 C1 C6 176.5(3) . . . . ?
N2 C2 C3 Rh2 -125.0(3) . . . . ?
N2 C2 C3 C4 175.2(3) . . . . ?
N2 C33 C38 C37 -179.6(3) . . . . ?
N2 C33 C34 C35 179.3(3) . . . . ?
N1 C1 C6 Rh2 124.8(3) . . . . ?
N1 C1 C6 C5 -174.9(3) . . . . ?
N1 C27 C28 C29 -176.4(3) . . . . ?
N1 C27 C32 C31 176.2(3) . . . . ?
C2 N2 C33 C38 -67.6(4) . . . . ?
C2 N2 C33 C34 115.0(4) . . . . ?
C2 C1 C6 Rh2 -51.0(3) . . . . ?
C2 C1 C6 C5 9.2(5) . . . . ?
C2 C3 C4 Rh2 65.8(3) . . . . ?
C2 C3 C4 C5 8.8(5) . . . . ?
C1 N1 C27 C28 -123.0(3) . . . . ?
C1 N1 C27 C32 58.9(4) . . . . ?
C1 C2 C3 Rh2 49.7(3) . . . . ?
C1 C2 C3 C4 -10.1(5) . . . . ?
C1 C6 C5 Rh2 -65.8(3) . . . . ?
C1 C6 C5 C4 -10.8(5) . . . . ?
C33 N2 C2 Rh2 -96.4(3) . . . . ?
C33 N2 C2 C1 174.5(3) . . . . ?
C33 N2 C2 C3 -10.6(5) . . . . ?
C33 C38 C37 C36 1.1(6) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C3 C2 C1 Rh2 -45.7(3) . . . . ?
C3 C2 C1 N1 -175.3(3) . . . . ?
C3 C2 C1 C6 1.1(4) . . . . ?
C3 C4 C5 Rh2 57.7(3) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C27 N1 C1 Rh2 96.0(3) . . . . ?
C27 N1 C1 C2 -175.5(3) . . . . ?
C27 N1 C1 C6 8.5(5) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C27 C32 C31 C30 0.8(6) . . . . ?
C11 C7 C8 Rh2 61.5(2) . . . . ?
C11 C7 C8 C9 0.2(4) . . . . ?
C11 C7 C8 C15 -177.3(3) . . . . ?
C7 C11 C10 Rh2 -61.3(2) . . . . ?
C7 C11 C10 C9 -0.8(4) . . . . ?
C7 C11 C10 C13 175.7(3) . . . . ?
C16 C7 C8 Rh2 -116.8(3) . . . . ?
C16 C7 C8 C9 -178.2(3) . . . . ?
C16 C7 C8 C15 4.3(6) . . . . ?
C8 C9 C10 Rh2 60.9(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C8 C9 C10 C13 -175.7(3) . . . . ?
C28 C27 C32 C31 -1.9(5) . . . . ?
C28 C29 C30 C31 -0.7(6) . . . . ?
C10 C11 C7 Rh2 62.3(2) . . . . ?
C10 C11 C7 C16 178.7(3) . . . . ?
C10 C11 C7 C8 0.4(4) . . . . ?
C10 C9 C8 Rh2 -61.4(2) . . . . ?
C10 C9 C8 C7 -0.6(4) . . . . ?
C10 C9 C8 C15 176.8(3) . . . . ?
C17 C21 C20 Rh1 -60.8(2) . . . . ?
C17 C21 C20 C19 3.1(4) . . . . ?
C17 C21 C20 C25 -179.2(3) . . . . ?
C38 C33 C34 C35 2.0(6) . . . . ?
C38 C37 C36 C35 0.3(6) . . . . ?
C32 C27 C28 C29 1.7(5) . . . . ?
C32 C31 C30 C29 0.5(6) . . . . ?
C18 C19 C20 Rh1 59.7(2) . . . . ?
C18 C19 C20 C21 -4.0(4) . . . . ?
C18 C19 C20 C25 178.3(3) . . . . ?
C18 C17 C21 Rh1 -60.2(2) . . . . ?
C18 C17 C21 C20 -1.0(4) . . . . ?
C18 C17 C21 C26 178.0(3) . . . . ?
C21 C17 C18 Rh1 60.9(2) . . . . ?
C21 C17 C18 C19 -1.5(4) . . . . ?
C21 C17 C18 C23 -179.8(3) . . . . ?
C12 C11 C7 Rh2 -119.3(3) . . . . ?
C12 C11 C7 C16 -2.8(6) . . . . ?
C12 C11 C7 C8 178.9(3) . . . . ?
C12 C11 C10 Rh2 120.2(3) . . . . ?
C12 C11 C10 C9 -179.2(3) . . . . ?
C12 C11 C10 C13 -2.7(6) . . . . ?
C20 C19 C18 Rh1 -58.6(2) . . . . ?
C20 C19 C18 C17 3.4(4) . . . . ?
C20 C19 C18 C23 -178.4(4) . . . . ?
C34 C33 C38 C37 -2.3(5) . . . . ?
C34 C35 C36 C37 -0.7(6) . . . . ?
C14 C9 C8 Rh2 121.4(4) . . . . ?
C14 C9 C8 C7 -177.8(3) . . . . ?
C14 C9 C8 C15 -0.4(6) . . . . ?
C14 C9 C10 Rh2 -121.9(4) . . . . ?
C14 C9 C10 C11 178.1(3) . . . . ?
C14 C9 C10 C13 1.5(6) . . . . ?
C26 C21 C20 Rh1 120.2(3) . . . . ?
C26 C21 C20 C19 -175.9(3) . . . . ?
C26 C21 C20 C25 1.8(6) . . . . ?
C24 C19 C18 Rh1 122.6(4) . . . . ?
C24 C19 C18 C17 -175.4(3) . . . . ?
C24 C19 C18 C23 2.8(6) . . . . ?
C24 C19 C20 Rh1 -121.5(4) . . . . ?
C24 C19 C20 C21 174.9(3) . . . . ?
C24 C19 C20 C25 -2.9(6) . . . . ?
C22 C17 C18 Rh1 -124.6(4) . . . . ?
C22 C17 C18 C19 173.0(4) . . . . ?
C22 C17 C18 C23 -5.3(6) . . . . ?
C22 C17 C21 Rh1 125.5(4) . . . . ?
C22 C17 C21 C20 -175.3(4) . . . . ?
C22 C17 C21 C26 3.7(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 194.2 41.2 ?
2 0.000 0.500 0.000 0.1 0.0 ?
3 0.500 0.500 0.000 194.2 41.2 ?
4 0.500 0.000 0.500 0.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloroethane, pentane'
####################################################################### 
# 
# 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_bip377_a
_database_code_depnum_ccdc_archive 'CCDC 2174169'
loop_
_audit_author_name
_audit_author_address
'Uta Albold'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-05-22 deposited with the CCDC.	2022-07-15 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         ?
_chemical_formula_sum            'C20 H28 N3 O4 Rh S2'
_chemical_formula_weight         541.48

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'
Rh Rh -1.1178 0.9187 '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'

_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                   13.6005(16)
_cell_length_b                   11.1691(10)
_cell_length_c                   15.3160(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.448(4)
_cell_angle_gamma                90
_cell_volume                     2262.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    8325
_cell_measurement_theta_min      2.279
_cell_measurement_theta_max      34.441

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.971
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54654
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         34.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9395
_reflns_number_gt                8325
_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 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'Saint+ (Bruker, 2009)'
_computing_structure_solution    'intrinsic phasing'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_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)+(0.0289P)²+1.1241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9395
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.28467(2) 0.51527(2) 0.24981(2) 0.00924(3) Uani 1 1 d . . . . .
S1 S 0.34663(2) 0.24875(3) 0.33385(2) 0.01377(6) Uani 1 1 d . . . . .
N1 N 0.30644(8) 0.37994(10) 0.34744(7) 0.01239(18) Uani 1 1 d . . . . .
C1 C 0.26168(8) 0.40569(11) 0.41990(7) 0.01063(19) Uani 1 1 d . . . . .
N2 N 0.16827(7) 0.54950(10) 0.31686(6) 0.01096(17) Uani 1 1 d . . . . .
S2 S 0.05560(2) 0.58449(3) 0.26691(2) 0.01124(5) Uani 1 1 d . . . . .
C2 C 0.18664(9) 0.49569(11) 0.40345(8) 0.01041(19) Uani 1 1 d . . . . .
C3 C 0.13861(10) 0.52776(12) 0.47136(8) 0.0162(2) Uani 1 1 d . . . . .
H3 H 0.0879 0.5880 0.4604 0.019 Uiso 1 1 calc R U . . .
N3 N 0.18747(8) 0.41066(10) 0.15276(7) 0.01448(19) Uani 1 1 d . . . . .
C4 C 0.16445(11) 0.47201(13) 0.55503(9) 0.0184(2) Uani 1 1 d . . . . .
H4 H 0.1307 0.4935 0.6006 0.022 Uiso 1 1 calc R U . . .
C5 C 0.23903(10) 0.38563(13) 0.57163(8) 0.0176(2) Uani 1 1 d . . . . .
H5 H 0.2572 0.3486 0.6290 0.021 Uiso 1 1 calc R U . . .
C6 C 0.28776(9) 0.35234(12) 0.50481(8) 0.0153(2) Uani 1 1 d . . . . .
H6 H 0.3391 0.2929 0.5170 0.018 Uiso 1 1 calc R U . . .
C10 C 0.23968(12) 0.15396(14) 0.32048(11) 0.0254(3) Uani 1 1 d . . . . .
H10A H 0.1888 0.1781 0.2669 0.038 Uiso 1 1 calc R U . . .
H10B H 0.2111 0.1604 0.3734 0.038 Uiso 1 1 calc R U . . .
H10C H 0.2600 0.0709 0.3137 0.038 Uiso 1 1 calc R U . . .
O10 O 0.41861(9) 0.20538(11) 0.41196(7) 0.0284(2) Uani 1 1 d . . . . .
C20 C -0.01526(10) 0.44972(13) 0.25546(10) 0.0186(2) Uani 1 1 d . . . . .
H20A H -0.0858 0.4666 0.2258 0.028 Uiso 1 1 calc R U . . .
H20B H -0.0120 0.4155 0.3150 0.028 Uiso 1 1 calc R U . . .
H20C H 0.0129 0.3926 0.2193 0.028 Uiso 1 1 calc R U . . .
O20 O 0.05739(7) 0.62661(10) 0.17810(6) 0.01829(18) Uani 1 1 d . . . . .
O11 O 0.37868(7) 0.24757(9) 0.25043(7) 0.01882(19) Uani 1 1 d . . . . .
C30 C 0.39728(9) 0.63844(12) 0.31161(9) 0.0160(2) Uani 1 1 d . . . . .
O21 O 0.00845(7) 0.66385(9) 0.32017(6) 0.01663(17) Uani 1 1 d . . . . .
C31 C 0.32385(10) 0.70141(12) 0.24467(10) 0.0181(2) Uani 1 1 d . . . . .
C32 C 0.32038(11) 0.64802(14) 0.15979(10) 0.0209(3) Uani 1 1 d . . . . .
C33 C 0.39568(10) 0.55377(13) 0.17277(9) 0.0195(3) Uani 1 1 d . . . . .
C34 C 0.44458(9) 0.55040(13) 0.26534(9) 0.0167(2) Uani 1 1 d . . . . .
C35 C 0.42504(12) 0.66481(16) 0.41011(10) 0.0276(3) Uani 1 1 d . . . . .
H35A H 0.4740 0.7307 0.4218 0.041 Uiso 1 1 calc R U . . .
H35B H 0.4551 0.5934 0.4429 0.041 Uiso 1 1 calc R U . . .
H35C H 0.3643 0.6877 0.4301 0.041 Uiso 1 1 calc R U . . .
C36 C 0.26033(13) 0.80339(14) 0.26280(14) 0.0318(4) Uani 1 1 d . . . . .
H36A H 0.2968 0.8788 0.2614 0.048 Uiso 1 1 calc R U . . .
H36B H 0.2458 0.7931 0.3221 0.048 Uiso 1 1 calc R U . . .
H36C H 0.1968 0.8052 0.2168 0.048 Uiso 1 1 calc R U . . .
C37 C 0.25359(15) 0.6868(2) 0.07203(12) 0.0391(4) Uani 1 1 d . . . . .
H37A H 0.2837 0.7561 0.0490 0.059 Uiso 1 1 calc R U . . .
H37B H 0.1868 0.7085 0.0810 0.059 Uiso 1 1 calc R U . . .
H37C H 0.2465 0.6209 0.0287 0.059 Uiso 1 1 calc R U . . .
C38 C 0.42055(15) 0.47641(17) 0.10146(13) 0.0344(4) Uani 1 1 d . . . . .
H38A H 0.3602 0.4661 0.0527 0.052 Uiso 1 1 calc R U . . .
H38B H 0.4437 0.3980 0.1269 0.052 Uiso 1 1 calc R U . . .
H38C H 0.4741 0.5143 0.0780 0.052 Uiso 1 1 calc R U . . .
C39 C 0.52916(10) 0.47023(15) 0.30839(14) 0.0291(3) Uani 1 1 d . . . . .
H39A H 0.5286 0.3987 0.2712 0.044 Uiso 1 1 calc R U . . .
H39B H 0.5211 0.4465 0.3680 0.044 Uiso 1 1 calc R U . . .
H39C H 0.5935 0.5125 0.3144 0.044 Uiso 1 1 calc R U . . .
C40 C 0.12915(10) 0.36951(12) 0.09479(8) 0.0154(2) Uani 1 1 d . . . . .
C41 C 0.05173(11) 0.31990(14) 0.02189(9) 0.0220(3) Uani 1 1 d . . . . .
H41A H 0.0276 0.3822 -0.0231 0.033 Uiso 1 1 calc R U . . .
H41B H -0.0048 0.2906 0.0456 0.033 Uiso 1 1 calc R U . . .
H41C H 0.0803 0.2535 -0.0060 0.033 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 N1 2.0982(11) . ?
Rh1 N3 2.0996(11) . ?
Rh1 C30 2.1117(12) . ?
Rh1 N2 2.1126(10) . ?
Rh1 C31 2.1522(13) . ?
Rh1 C32 2.1556(13) . ?
Rh1 C33 2.1645(12) . ?
Rh1 C34 2.1680(12) . ?
S1 O10 1.4421(11) . ?
S1 O11 1.4428(10) . ?
S1 N1 1.5944(11) . ?
S1 C10 1.7720(15) . ?
N1 C1 1.4138(15) . ?
C1 C6 1.3992(16) . ?
C1 C2 1.4128(16) . ?
N2 C2 1.4241(15) . ?
N2 S2 1.5941(10) . ?
S2 O20 1.4448(10) . ?
S2 O21 1.4511(10) . ?
S2 C20 1.7739(14) . ?
C2 C3 1.3975(17) . ?
C3 C4 1.3941(18) . ?
C3 H3 0.9500 . ?
N3 C40 1.1407(16) . ?
C4 C5 1.380(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3931(18) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C30 C31 1.438(2) . ?
C30 C34 1.4474(18) . ?
C30 C35 1.497(2) . ?
C31 C32 1.421(2) . ?
C31 C36 1.494(2) . ?
C32 C33 1.450(2) . ?
C32 C37 1.500(2) . ?
C33 C34 1.420(2) . ?
C33 C38 1.492(2) . ?
C34 C39 1.486(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.4545(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 N3 93.72(4) . . ?
N1 Rh1 C30 100.51(5) . . ?
N3 Rh1 C30 162.07(5) . . ?
N1 Rh1 N2 77.37(4) . . ?
N3 Rh1 N2 91.45(4) . . ?
C30 Rh1 N2 102.21(4) . . ?
N1 Rh1 C31 136.63(5) . . ?
N3 Rh1 C31 129.21(5) . . ?
C30 Rh1 C31 39.39(5) . . ?
N2 Rh1 C31 93.61(5) . . ?
N1 Rh1 C32 159.37(5) . . ?
N3 Rh1 C32 97.37(5) . . ?
C30 Rh1 C32 65.85(6) . . ?
N2 Rh1 C32 119.49(5) . . ?
C31 Rh1 C32 38.52(6) . . ?
N1 Rh1 C33 122.07(5) . . ?
N3 Rh1 C33 97.40(5) . . ?
C30 Rh1 C33 65.79(5) . . ?
N2 Rh1 C33 157.76(5) . . ?
C31 Rh1 C33 65.05(5) . . ?
C32 Rh1 C33 39.21(6) . . ?
N1 Rh1 C34 94.62(5) . . ?
N3 Rh1 C34 128.96(5) . . ?
C30 Rh1 C34 39.51(5) . . ?
N2 Rh1 C34 139.46(5) . . ?
C31 Rh1 C34 65.08(5) . . ?
C32 Rh1 C34 64.93(6) . . ?
C33 Rh1 C34 38.26(5) . . ?
O10 S1 O11 116.42(7) . . ?
O10 S1 N1 112.81(6) . . ?
O11 S1 N1 107.90(6) . . ?
O10 S1 C10 106.01(8) . . ?
O11 S1 C10 107.53(7) . . ?
N1 S1 C10 105.49(7) . . ?
C1 N1 S1 120.84(9) . . ?
C1 N1 Rh1 113.43(8) . . ?
S1 N1 Rh1 124.39(6) . . ?
C6 C1 C2 119.02(11) . . ?
C6 C1 N1 125.49(11) . . ?
C2 C1 N1 115.46(10) . . ?
C2 N2 S2 119.43(8) . . ?
C2 N2 Rh1 112.79(7) . . ?
S2 N2 Rh1 123.81(6) . . ?
O20 S2 O21 115.90(6) . . ?
O20 S2 N2 107.87(5) . . ?
O21 S2 N2 112.40(6) . . ?
O20 S2 C20 108.12(7) . . ?
O21 S2 C20 105.84(6) . . ?
N2 S2 C20 106.20(6) . . ?
C3 C2 C1 119.54(11) . . ?
C3 C2 N2 125.02(11) . . ?
C1 C2 N2 115.42(10) . . ?
C4 C3 C2 120.54(12) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C40 N3 Rh1 169.95(11) . . ?
C5 C4 C3 119.94(12) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.40(12) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.54(12) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
S1 C10 H10A 109.5 . . ?
S1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 C30 C34 107.30(12) . . ?
C31 C30 C35 126.38(13) . . ?
C34 C30 C35 126.19(13) . . ?
C31 C30 Rh1 71.82(7) . . ?
C34 C30 Rh1 72.34(7) . . ?
C35 C30 Rh1 124.51(10) . . ?
C32 C31 C30 108.47(12) . . ?
C32 C31 C36 126.33(15) . . ?
C30 C31 C36 125.18(14) . . ?
C32 C31 Rh1 70.87(8) . . ?
C30 C31 Rh1 68.78(7) . . ?
C36 C31 Rh1 124.81(9) . . ?
C31 C32 C33 107.89(12) . . ?
C31 C32 C37 125.65(15) . . ?
C33 C32 C37 126.40(15) . . ?
C31 C32 Rh1 70.61(7) . . ?
C33 C32 Rh1 70.73(8) . . ?
C37 C32 Rh1 126.28(11) . . ?
C34 C33 C32 107.95(12) . . ?
C34 C33 C38 125.62(15) . . ?
C32 C33 C38 126.40(15) . . ?
C34 C33 Rh1 71.00(7) . . ?
C32 C33 Rh1 70.06(7) . . ?
C38 C33 Rh1 126.13(10) . . ?
C33 C34 C30 108.21(12) . . ?
C33 C34 C39 126.43(13) . . ?
C30 C34 C39 125.36(14) . . ?
C33 C34 Rh1 70.74(7) . . ?
C30 C34 Rh1 68.15(7) . . ?
C39 C34 Rh1 126.38(10) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 C41 177.74(15) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.110



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetontirile, diethyl ether'
####################################################################### 
# 
# 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_sar245
_database_code_depnum_ccdc_archive 'CCDC 2177590'
loop_
_audit_author_name
_audit_author_address
'Simon Suhr'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-06-07 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C18 H25 Cl N2 O4 Rh S2), 0.5(C20 H30 Co), 0.5(C2 H3 N)'
_chemical_formula_sum            'C20 H29 Cl0.50 Co0.50 N1.50 O2 Rh0.50 S'
_chemical_formula_weight         453.15
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Rh Rh -1.1178 0.9187 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.5006(4)
_cell_length_b                   26.1082(11)
_cell_length_c                   17.1121(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.040(2)
_cell_angle_gamma                90
_cell_volume                     4135.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7661
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      28.332
_cell_measurement_theta_min      1.449
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.156
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         1.449
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7661
_reflns_number_total             10303
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+9.0375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00O(H00O), C00Q(H00Q), C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C00Z(H00D,H00E,H00F), C011(H01P,H01Q,H01R), C012(H01S,
 H01T,H01U), C013(H01A,H01B,H01C), C014(H01V,H01W,H01X), C015(H01Y,H,HA),
 C016(H01Z,HB,HC), C017(H01D,H01E,H01F), C018(H01G,H01H,H01I), C019(H01J,H01K,
 H01L), C01A(H5,HD,HE), C01B(H01M,H01N,H01O), C01C(H01,HF,HG), C01D(H1,HH,HI),
 C01E(H2,HJ,HK), C01F(H3,HL,HM), C01G(H4,HN,HO)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh01 Rh 0.50207(3) 0.62997(2) 0.81764(2) 0.01564(7) Uani 1 1 d . . . . .
Co00 Co 0.01442(4) 0.87891(2) 0.74799(2) 0.01269(9) Uani 1 1 d . . . . .
S003 S 0.44292(9) 0.73444(3) 0.71165(5) 0.02031(17) Uani 1 1 d . . . . .
S004 S 0.40977(10) 0.52377(3) 0.71954(5) 0.02195(18) Uani 1 1 d . . . . .
Cl00 Cl 0.24135(11) 0.63450(4) 0.79230(6) 0.0389(2) Uani 1 1 d . . . . .
O006 O 0.5312(3) 0.77002(9) 0.67933(15) 0.0300(6) Uani 1 1 d . . . . .
O007 O 0.4828(3) 0.48299(9) 0.68738(16) 0.0323(6) Uani 1 1 d . . . . .
O008 O 0.4119(3) 0.74835(9) 0.78675(15) 0.0307(6) Uani 1 1 d . . . . .
O009 O 0.3804(3) 0.51383(9) 0.79692(15) 0.0340(6) Uani 1 1 d . . . . .
N00A N 0.5101(3) 0.67806(10) 0.72046(16) 0.0175(5) Uani 1 1 d . . . . .
N00B N 0.4940(3) 0.57697(10) 0.72387(16) 0.0177(5) Uani 1 1 d . . . . .
C00C C 0.5230(3) 0.59878(12) 0.65477(19) 0.0178(6) Uani 1 1 d . . . . .
C00D C 0.5316(3) 0.65209(12) 0.65072(19) 0.0159(6) Uani 1 1 d . . . . .
C00E C 0.5336(4) 0.65811(13) 0.93925(19) 0.0220(7) Uani 1 1 d . . . . .
C00F C -0.0163(3) 0.92081(12) 0.8434(2) 0.0209(7) Uani 1 1 d . . . . .
C00G C 0.6487(4) 0.58556(13) 0.90713(19) 0.0213(7) Uani 1 1 d . . . . .
C00H C 0.6519(4) 0.67384(13) 0.90751(19) 0.0228(7) Uani 1 1 d . . . . .
C00I C -0.1869(3) 0.91136(12) 0.7242(2) 0.0187(6) Uani 1 1 d . . . . .
C00J C 0.5307(4) 0.60259(13) 0.93853(19) 0.0216(7) Uani 1 1 d . . . . .
C00K C -0.1469(3) 0.89512(12) 0.8057(2) 0.0195(7) Uani 1 1 d . . . . .
C00L C 0.5621(4) 0.67566(13) 0.5839(2) 0.0221(7) Uani 1 1 d . . . . .
H00L H 0.572308 0.711841 0.583287 0.027 Uiso 1 1 calc R U . . .
C00M C 0.7220(4) 0.62929(14) 0.8854(2) 0.0232(7) Uani 1 1 d . . . . .
C00N C -0.0824(4) 0.94771(12) 0.7113(2) 0.0215(7) Uani 1 1 d . . . . .
C00O C 0.5437(4) 0.57003(13) 0.5875(2) 0.0226(7) Uani 1 1 d . . . . .
H00O H 0.540315 0.533681 0.589032 0.027 Uiso 1 1 calc R U . . .
C00P C 0.0229(3) 0.95350(12) 0.7844(2) 0.0213(7) Uani 1 1 d . . . . .
C00Q C 0.5688(4) 0.59443(14) 0.5195(2) 0.0266(8) Uani 1 1 d . . . . .
H00Q H 0.579537 0.574959 0.474327 0.032 Uiso 1 1 calc R U . . .
C00R C -0.0600(4) 0.66594(17) 0.5780(3) 0.0364(9) Uani 1 1 d . . . . .
C00S C 0.1689(4) 0.86203(13) 0.6871(2) 0.0305(9) Uani 1 1 d . . . . .
C00T C 0.1175(4) 0.81195(14) 0.7861(2) 0.0307(9) Uani 1 1 d . . . . .
N00U N -0.0407(4) 0.69690(16) 0.5337(2) 0.0494(10) Uani 1 1 d . . . . .
C00V C 0.5779(4) 0.64744(14) 0.5185(2) 0.0278(8) Uani 1 1 d . . . . .
H00V H 0.595211 0.664355 0.472401 0.033 Uiso 1 1 calc R U . . .
C00W C 0.0090(4) 0.80352(13) 0.7169(3) 0.0311(9) Uani 1 1 d . . . . .
C00X C 0.4327(5) 0.69148(14) 0.9714(2) 0.0326(9) Uani 1 1 d . . . . .
H00A H 0.432550 0.725922 0.948585 0.049 Uiso 1 1 calc R U . . .
H00B H 0.464174 0.693362 1.029913 0.049 Uiso 1 1 calc R U . . .
H00C H 0.334981 0.677111 0.956734 0.049 Uiso 1 1 calc R U . . .
C00Y C 0.0404(4) 0.83463(15) 0.6551(2) 0.0329(9) Uani 1 1 d . . . . .
C00Z C 0.4254(4) 0.57004(14) 0.9689(2) 0.0291(8) Uani 1 1 d . . . . .
H00D H 0.328746 0.585195 0.953027 0.044 Uiso 1 1 calc R U . . .
H00E H 0.454144 0.567999 1.027536 0.044 Uiso 1 1 calc R U . . .
H00F H 0.424053 0.535570 0.946092 0.044 Uiso 1 1 calc R U . . .
C010 C 0.2168(4) 0.84784(14) 0.7682(2) 0.0295(8) Uani 1 1 d . . . . .
C011 C -0.3191(4) 0.89523(14) 0.6647(2) 0.0287(8) Uani 1 1 d . . . . .
H01P H -0.343504 0.859902 0.675747 0.043 Uiso 1 1 calc R U . . .
H01Q H -0.301331 0.897282 0.610509 0.043 Uiso 1 1 calc R U . . .
H01R H -0.399518 0.917892 0.668472 0.043 Uiso 1 1 calc R U . . .
C012 C -0.2322(4) 0.86009(14) 0.8456(2) 0.0314(8) Uani 1 1 d . . . . .
H01S H -0.297943 0.880202 0.870088 0.047 Uiso 1 1 calc R U . . .
H01T H -0.166550 0.840360 0.887145 0.047 Uiso 1 1 calc R U . . .
H01U H -0.288319 0.836617 0.805743 0.047 Uiso 1 1 calc R U . . .
C013 C 0.6941(4) 0.53144(14) 0.8992(2) 0.0306(8) Uani 1 1 d . . . . .
H01A H 0.615942 0.508286 0.904976 0.046 Uiso 1 1 calc R U . . .
H01B H 0.780644 0.523982 0.940989 0.046 Uiso 1 1 calc R U . . .
H01C H 0.715601 0.526512 0.846276 0.046 Uiso 1 1 calc R U . . .
C014 C 0.0615(4) 0.91672(16) 0.9291(2) 0.0348(9) Uani 1 1 d . . . . .
H01V H 0.049023 0.882158 0.948802 0.052 Uiso 1 1 calc R U . . .
H01W H 0.022178 0.941849 0.960964 0.052 Uiso 1 1 calc R U . . .
H01X H 0.164607 0.923454 0.933821 0.052 Uiso 1 1 calc R U . . .
C015 C 0.1487(4) 0.98955(14) 0.7984(3) 0.0354(9) Uani 1 1 d . . . . .
H01Y H 0.218233 0.979773 0.847672 0.053 Uiso 1 1 calc R U . . .
H H 0.114720 1.024531 0.803911 0.053 Uiso 1 1 calc R U . . .
HA H 0.195328 0.987940 0.752947 0.053 Uiso 1 1 calc R U . . .
C016 C -0.0879(5) 0.97749(15) 0.6359(3) 0.0372(9) Uani 1 1 d . . . . .
H01Z H -0.142959 0.958200 0.589972 0.056 Uiso 1 1 calc R U . . .
HB H 0.010524 0.983226 0.629110 0.056 Uiso 1 1 calc R U . . .
HC H -0.134976 1.010552 0.639423 0.056 Uiso 1 1 calc R U . . .
C017 C 0.2769(4) 0.72989(16) 0.6414(3) 0.0384(10) Uani 1 1 d . . . . .
H01D H 0.232979 0.763955 0.632100 0.058 Uiso 1 1 calc R U . . .
H01E H 0.212100 0.707017 0.662225 0.058 Uiso 1 1 calc R U . . .
H01F H 0.292964 0.716157 0.590877 0.058 Uiso 1 1 calc R U . . .
C018 C 0.2431(4) 0.53318(16) 0.6512(3) 0.0363(9) Uani 1 1 d . . . . .
H01G H 0.260329 0.544873 0.599697 0.054 Uiso 1 1 calc R U . . .
H01H H 0.186940 0.559059 0.672370 0.054 Uiso 1 1 calc R U . . .
H01I H 0.189343 0.500857 0.643360 0.054 Uiso 1 1 calc R U . . .
C019 C 0.7011(5) 0.72776(14) 0.9003(2) 0.0354(9) Uani 1 1 d . . . . .
H01J H 0.786359 0.734728 0.943192 0.053 Uiso 1 1 calc R U . . .
H01K H 0.623425 0.751499 0.904759 0.053 Uiso 1 1 calc R U . . .
H01L H 0.725738 0.732329 0.848091 0.053 Uiso 1 1 calc R U . . .
C01A C -0.0823(5) 0.62702(18) 0.6332(3) 0.0475(11) Uani 1 1 d . . . . .
H5 H -0.074192 0.593182 0.609786 0.071 Uiso 1 1 calc R U . . .
HD H -0.178703 0.630923 0.643971 0.071 Uiso 1 1 calc R U . . .
HE H -0.009106 0.630382 0.683403 0.071 Uiso 1 1 calc R U . . .
C01B C 0.8531(4) 0.62863(17) 0.8508(2) 0.0381(9) Uani 1 1 d . . . . .
H01M H 0.856454 0.660133 0.820138 0.057 Uiso 1 1 calc R U . . .
H01N H 0.848825 0.598950 0.815288 0.057 Uiso 1 1 calc R U . . .
H01O H 0.939871 0.626379 0.894292 0.057 Uiso 1 1 calc R U . . .
C01C C -0.0416(7) 0.8371(2) 0.5701(3) 0.079(2) Uani 1 1 d . . . . .
H01 H -0.140345 0.824823 0.566231 0.119 Uiso 1 1 calc R U . . .
HF H 0.006080 0.815606 0.536867 0.119 Uiso 1 1 calc R U . . .
HG H -0.044424 0.872643 0.551205 0.119 Uiso 1 1 calc R U . . .
C01D C 0.2488(7) 0.89697(19) 0.6431(4) 0.084(2) Uani 1 1 d . . . . .
H1 H 0.180371 0.913323 0.598627 0.125 Uiso 1 1 calc R U . . .
HH H 0.319587 0.877171 0.621880 0.125 Uiso 1 1 calc R U . . .
HI H 0.298938 0.923323 0.679817 0.125 Uiso 1 1 calc R U . . .
C01E C 0.3508(5) 0.8659(2) 0.8249(4) 0.079(2) Uani 1 1 d . . . . .
H2 H 0.377354 0.899783 0.808191 0.118 Uiso 1 1 calc R U . . .
HJ H 0.429546 0.841710 0.824667 0.118 Uiso 1 1 calc R U . . .
HK H 0.333464 0.868097 0.879148 0.118 Uiso 1 1 calc R U . . .
C01F C -0.1133(5) 0.76667(17) 0.7078(4) 0.078(2) Uani 1 1 d . . . . .
H3 H -0.158835 0.770081 0.753555 0.117 Uiso 1 1 calc R U . . .
HL H -0.076923 0.731663 0.705960 0.117 Uiso 1 1 calc R U . . .
HM H -0.184506 0.774010 0.658050 0.117 Uiso 1 1 calc R U . . .
C01G C 0.1286(8) 0.7838(2) 0.8635(3) 0.076(2) Uani 1 1 d . . . . .
H4 H 0.197091 0.801553 0.906356 0.114 Uiso 1 1 calc R U . . .
HN H 0.162637 0.748835 0.858116 0.114 Uiso 1 1 calc R U . . .
HO H 0.033491 0.782666 0.876613 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh01 Cl00 2.4192(10) . ?
Rh01 N00A 2.099(3) . ?
Rh01 N00B 2.107(3) . ?
Rh01 C00E 2.163(3) . ?
Rh01 C00G 2.161(3) . ?
Rh01 C00H 2.171(3) . ?
Rh01 C00J 2.147(3) . ?
Rh01 C00M 2.149(3) . ?
Co00 C00F 2.039(3) . ?
Co00 C00I 2.047(3) . ?
Co00 C00K 2.046(3) . ?
Co00 C00N 2.051(3) . ?
Co00 C00P 2.041(3) . ?
Co00 C00S 2.031(3) . ?
Co00 C00T 2.038(3) . ?
Co00 C00W 2.037(3) . ?
Co00 C00Y 2.025(3) . ?
Co00 C010 2.043(3) . ?
S003 O006 1.443(3) . ?
S003 O008 1.429(3) . ?
S003 N00A 1.598(3) . ?
S003 C017 1.758(4) . ?
S004 O007 1.446(3) . ?
S004 O009 1.437(3) . ?
S004 N00B 1.597(3) . ?
S004 C018 1.761(4) . ?
N00A C00D 1.427(4) . ?
N00B C00C 1.395(4) . ?
C00C C00D 1.397(4) . ?
C00C C00O 1.424(5) . ?
C00D C00L 1.385(4) . ?
C00E C00H 1.415(5) . ?
C00E C00J 1.450(4) . ?
C00E C00X 1.489(5) . ?
C00F C00K 1.430(5) . ?
C00F C00P 1.433(5) . ?
C00F C014 1.490(5) . ?
C00G C00J 1.419(5) . ?
C00G C00M 1.430(5) . ?
C00G C013 1.493(5) . ?
C00H C00M 1.433(5) . ?
C00H C019 1.497(5) . ?
C00I C00K 1.424(5) . ?
C00I C00N 1.427(4) . ?
C00I C011 1.489(5) . ?
C00J C00Z 1.493(5) . ?
C00K C012 1.486(5) . ?
C00L H00L 0.9500 . ?
C00L C00V 1.377(5) . ?
C00M C01B 1.495(5) . ?
C00N C00P 1.423(5) . ?
C00N C016 1.496(5) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.394(5) . ?
C00P C015 1.497(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.387(5) . ?
C00R N00U 1.150(6) . ?
C00R C01A 1.435(6) . ?
C00S C00Y 1.414(6) . ?
C00S C010 1.409(6) . ?
C00S C01D 1.495(5) . ?
C00T C00W 1.401(6) . ?
C00T C010 1.411(5) . ?
C00T C01G 1.497(5) . ?
C00V H00V 0.9500 . ?
C00W C00Y 1.417(6) . ?
C00W C01F 1.490(5) . ?
C00X H00A 0.9800 . ?
C00X H00B 0.9800 . ?
C00X H00C 0.9800 . ?
C00Y C01C 1.489(6) . ?
C00Z H00D 0.9800 . ?
C00Z H00E 0.9800 . ?
C00Z H00F 0.9800 . ?
C010 C01E 1.492(5) . ?
C011 H01P 0.9800 . ?
C011 H01Q 0.9800 . ?
C011 H01R 0.9800 . ?
C012 H01S 0.9800 . ?
C012 H01T 0.9800 . ?
C012 H01U 0.9800 . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H01V 0.9800 . ?
C014 H01W 0.9800 . ?
C014 H01X 0.9800 . ?
C015 H01Y 0.9800 . ?
C015 H 0.9800 . ?
C015 HA 0.9800 . ?
C016 H01Z 0.9800 . ?
C016 HB 0.9800 . ?
C016 HC 0.9800 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H01G 0.9800 . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C019 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C019 H01L 0.9800 . ?
C01A H5 0.9800 . ?
C01A HD 0.9800 . ?
C01A HE 0.9800 . ?
C01B H01M 0.9800 . ?
C01B H01N 0.9800 . ?
C01B H01O 0.9800 . ?
C01C H01 0.9800 . ?
C01C HF 0.9800 . ?
C01C HG 0.9800 . ?
C01D H1 0.9800 . ?
C01D HH 0.9800 . ?
C01D HI 0.9800 . ?
C01E H2 0.9800 . ?
C01E HJ 0.9800 . ?
C01E HK 0.9800 . ?
C01F H3 0.9800 . ?
C01F HL 0.9800 . ?
C01F HM 0.9800 . ?
C01G H4 0.9800 . ?
C01G HN 0.9800 . ?
C01G HO 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00A Rh01 Cl00 92.73(8) . . ?
N00A Rh01 N00B 77.93(10) . . ?
N00A Rh01 C00E 122.50(11) . . ?
N00A Rh01 C00G 138.56(12) . . ?
N00A Rh01 C00H 96.34(12) . . ?
N00A Rh01 C00J 160.59(12) . . ?
N00A Rh01 C00M 103.15(12) . . ?
N00B Rh01 Cl00 92.05(8) . . ?
N00B Rh01 C00E 158.29(11) . . ?
N00B Rh01 C00G 95.40(11) . . ?
N00B Rh01 C00H 142.29(12) . . ?
N00B Rh01 C00J 119.34(11) . . ?
N00B Rh01 C00M 105.62(12) . . ?
C00E Rh01 Cl00 94.00(10) . . ?
C00E Rh01 C00H 38.10(13) . . ?
C00G Rh01 Cl00 128.59(10) . . ?
C00G Rh01 C00E 64.74(12) . . ?
C00G Rh01 C00H 64.30(12) . . ?
C00H Rh01 Cl00 125.60(10) . . ?
C00J Rh01 Cl00 95.23(10) . . ?
C00J Rh01 C00E 39.31(12) . . ?
C00J Rh01 C00G 38.48(13) . . ?
C00J Rh01 C00H 64.71(13) . . ?
C00J Rh01 C00M 65.22(13) . . ?
C00M Rh01 Cl00 158.24(9) . . ?
C00M Rh01 C00E 64.98(13) . . ?
C00M Rh01 C00G 38.75(13) . . ?
C00M Rh01 C00H 38.74(13) . . ?
C00F Co00 C00I 68.96(13) . . ?
C00F Co00 C00K 40.97(13) . . ?
C00F Co00 C00N 68.91(14) . . ?
C00F Co00 C00P 41.13(13) . . ?
C00F Co00 C010 112.11(14) . . ?
C00I Co00 C00N 40.75(13) . . ?
C00K Co00 C00I 40.72(13) . . ?
C00K Co00 C00N 68.51(13) . . ?
C00P Co00 C00I 68.68(13) . . ?
C00P Co00 C00K 68.74(13) . . ?
C00P Co00 C00N 40.70(14) . . ?
C00P Co00 C010 110.87(14) . . ?
C00S Co00 C00F 141.01(15) . . ?
C00S Co00 C00I 137.65(15) . . ?
C00S Co00 C00K 177.89(16) . . ?
C00S Co00 C00N 111.04(14) . . ?
C00S Co00 C00P 112.36(14) . . ?
C00S Co00 C00T 68.09(15) . . ?
C00S Co00 C00W 68.55(14) . . ?
C00S Co00 C010 40.47(16) . . ?
C00T Co00 C00F 110.46(14) . . ?
C00T Co00 C00I 141.14(15) . . ?
C00T Co00 C00K 112.43(14) . . ?
C00T Co00 C00N 177.90(16) . . ?
C00T Co00 C00P 137.58(16) . . ?
C00T Co00 C010 40.47(16) . . ?
C00W Co00 C00F 136.72(16) . . ?
C00W Co00 C00I 112.39(14) . . ?
C00W Co00 C00K 110.42(14) . . ?
C00W Co00 C00N 141.55(16) . . ?
C00W Co00 C00P 177.45(16) . . ?
C00W Co00 C00T 40.21(16) . . ?
C00W Co00 C010 68.15(14) . . ?
C00Y Co00 C00F 177.43(16) . . ?
C00Y Co00 C00I 110.76(14) . . ?
C00Y Co00 C00K 137.24(16) . . ?
C00Y Co00 C00N 112.65(15) . . ?
C00Y Co00 C00P 141.35(16) . . ?
C00Y Co00 C00S 40.81(16) . . ?
C00Y Co00 C00T 68.05(15) . . ?
C00Y Co00 C00W 40.83(17) . . ?
C00Y Co00 C010 68.25(15) . . ?
C010 Co00 C00I 177.95(16) . . ?
C010 Co00 C00K 141.19(16) . . ?
C010 Co00 C00N 137.68(15) . . ?
O006 S003 N00A 112.00(15) . . ?
O006 S003 C017 106.93(19) . . ?
O008 S003 O006 115.91(16) . . ?
O008 S003 N00A 107.97(14) . . ?
O008 S003 C017 107.23(19) . . ?
N00A S003 C017 106.27(17) . . ?
O007 S004 N00B 112.32(15) . . ?
O007 S004 C018 106.65(19) . . ?
O009 S004 O007 115.29(16) . . ?
O009 S004 N00B 108.29(15) . . ?
O009 S004 C018 107.77(19) . . ?
N00B S004 C018 106.00(17) . . ?
S003 N00A Rh01 122.71(14) . . ?
C00D N00A Rh01 114.60(19) . . ?
C00D N00A S003 119.2(2) . . ?
S004 N00B Rh01 122.57(14) . . ?
C00C N00B Rh01 113.4(2) . . ?
C00C N00B S004 120.6(2) . . ?
N00B C00C C00D 118.3(3) . . ?
N00B C00C C00O 124.0(3) . . ?
C00D C00C C00O 117.7(3) . . ?
C00C C00D N00A 114.3(3) . . ?
C00L C00D N00A 125.1(3) . . ?
C00L C00D C00C 120.6(3) . . ?
C00H C00E Rh01 71.26(19) . . ?
C00H C00E C00J 107.6(3) . . ?
C00H C00E C00X 127.2(3) . . ?
C00J C00E Rh01 69.76(18) . . ?
C00J C00E C00X 125.2(3) . . ?
C00X C00E Rh01 126.4(2) . . ?
C00K C00F Co00 69.75(18) . . ?
C00K C00F C00P 107.4(3) . . ?
C00K C00F C014 126.7(3) . . ?
C00P C00F Co00 69.49(18) . . ?
C00P C00F C014 125.8(3) . . ?
C014 C00F Co00 128.4(2) . . ?
C00J C00G Rh01 70.25(19) . . ?
C00J C00G C00M 108.7(3) . . ?
C00J C00G C013 126.9(3) . . ?
C00M C00G Rh01 70.19(19) . . ?
C00M C00G C013 124.4(3) . . ?
C013 C00G Rh01 126.6(2) . . ?
C00E C00H Rh01 70.63(19) . . ?
C00E C00H C00M 108.8(3) . . ?
C00E C00H C019 126.5(3) . . ?
C00M C00H Rh01 69.78(18) . . ?
C00M C00H C019 124.6(3) . . ?
C019 C00H Rh01 127.2(2) . . ?
C00K C00I Co00 69.59(17) . . ?
C00K C00I C00N 108.0(3) . . ?
C00K C00I C011 125.7(3) . . ?
C00N C00I Co00 69.77(18) . . ?
C00N C00I C011 126.2(3) . . ?
C011 C00I Co00 128.7(2) . . ?
C00E C00J Rh01 70.94(18) . . ?
C00E C00J C00Z 125.4(3) . . ?
C00G C00J Rh01 71.27(18) . . ?
C00G C00J C00E 107.6(3) . . ?
C00G C00J C00Z 127.0(3) . . ?
C00Z C00J Rh01 125.1(2) . . ?
C00F C00K Co00 69.28(17) . . ?
C00F C00K C012 126.1(3) . . ?
C00I C00K Co00 69.69(17) . . ?
C00I C00K C00F 108.3(3) . . ?
C00I C00K C012 125.4(3) . . ?
C012 C00K Co00 129.8(2) . . ?
C00D C00L H00L 119.5 . . ?
C00V C00L C00D 121.0(3) . . ?
C00V C00L H00L 119.5 . . ?
C00G C00M Rh01 71.07(19) . . ?
C00G C00M C00H 107.3(3) . . ?
C00G C00M C01B 126.3(3) . . ?
C00H C00M Rh01 71.47(19) . . ?
C00H C00M C01B 126.3(3) . . ?
C01B C00M Rh01 125.6(2) . . ?
C00I C00N Co00 69.48(18) . . ?
C00I C00N C016 126.1(3) . . ?
C00P C00N Co00 69.26(18) . . ?
C00P C00N C00I 108.0(3) . . ?
C00P C00N C016 125.7(3) . . ?
C016 C00N Co00 130.2(2) . . ?
C00C C00O H00O 119.5 . . ?
C00Q C00O C00C 121.0(3) . . ?
C00Q C00O H00O 119.5 . . ?
C00F C00P Co00 69.39(18) . . ?
C00F C00P C015 125.9(3) . . ?
C00N C00P Co00 70.04(18) . . ?
C00N C00P C00F 108.3(3) . . ?
C00N C00P C015 125.8(3) . . ?
C015 C00P Co00 128.6(2) . . ?
C00O C00Q H00Q 120.3 . . ?
C00V C00Q C00O 119.3(3) . . ?
C00V C00Q H00Q 120.3 . . ?
N00U C00R C01A 179.2(5) . . ?
C00Y C00S Co00 69.4(2) . . ?
C00Y C00S C01D 127.3(5) . . ?
C010 C00S Co00 70.2(2) . . ?
C010 C00S C00Y 107.9(3) . . ?
C010 C00S C01D 124.7(5) . . ?
C01D C00S Co00 129.4(3) . . ?
C00W C00T Co00 69.9(2) . . ?
C00W C00T C010 108.8(3) . . ?
C00W C00T C01G 124.2(5) . . ?
C010 C00T Co00 70.0(2) . . ?
C010 C00T C01G 126.8(5) . . ?
C01G C00T Co00 129.5(3) . . ?
C00L C00V C00Q 120.3(3) . . ?
C00L C00V H00V 119.8 . . ?
C00Q C00V H00V 119.8 . . ?
C00T C00W Co00 69.9(2) . . ?
C00T C00W C00Y 107.6(3) . . ?
C00T C00W C01F 126.7(5) . . ?
C00Y C00W Co00 69.1(2) . . ?
C00Y C00W C01F 125.7(5) . . ?
C01F C00W Co00 128.6(3) . . ?
C00E C00X H00A 109.5 . . ?
C00E C00X H00B 109.5 . . ?
C00E C00X H00C 109.5 . . ?
H00A C00X H00B 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
C00S C00Y Co00 69.8(2) . . ?
C00S C00Y C00W 108.0(3) . . ?
C00S C00Y C01C 124.9(5) . . ?
C00W C00Y Co00 70.0(2) . . ?
C00W C00Y C01C 127.0(5) . . ?
C01C C00Y Co00 127.8(3) . . ?
C00J C00Z H00D 109.5 . . ?
C00J C00Z H00E 109.5 . . ?
C00J C00Z H00F 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
H00D C00Z H00F 109.5 . . ?
H00E C00Z H00F 109.5 . . ?
C00S C010 Co00 69.3(2) . . ?
C00S C010 C00T 107.7(3) . . ?
C00S C010 C01E 126.6(5) . . ?
C00T C010 Co00 69.5(2) . . ?
C00T C010 C01E 125.7(5) . . ?
C01E C010 Co00 128.1(3) . . ?
C00I C011 H01P 109.5 . . ?
C00I C011 H01Q 109.5 . . ?
C00I C011 H01R 109.5 . . ?
H01P C011 H01Q 109.5 . . ?
H01P C011 H01R 109.5 . . ?
H01Q C011 H01R 109.5 . . ?
C00K C012 H01S 109.5 . . ?
C00K C012 H01T 109.5 . . ?
C00K C012 H01U 109.5 . . ?
H01S C012 H01T 109.5 . . ?
H01S C012 H01U 109.5 . . ?
H01T C012 H01U 109.5 . . ?
C00G C013 H01A 109.5 . . ?
C00G C013 H01B 109.5 . . ?
C00G C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00F C014 H01V 109.5 . . ?
C00F C014 H01W 109.5 . . ?
C00F C014 H01X 109.5 . . ?
H01V C014 H01W 109.5 . . ?
H01V C014 H01X 109.5 . . ?
H01W C014 H01X 109.5 . . ?
C00P C015 H01Y 109.5 . . ?
C00P C015 H 109.5 . . ?
C00P C015 HA 109.5 . . ?
H01Y C015 H 109.5 . . ?
H01Y C015 HA 109.5 . . ?
H C015 HA 109.5 . . ?
C00N C016 H01Z 109.5 . . ?
C00N C016 HB 109.5 . . ?
C00N C016 HC 109.5 . . ?
H01Z C016 HB 109.5 . . ?
H01Z C016 HC 109.5 . . ?
HB C016 HC 109.5 . . ?
S003 C017 H01D 109.5 . . ?
S003 C017 H01E 109.5 . . ?
S003 C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
S004 C018 H01G 109.5 . . ?
S004 C018 H01H 109.5 . . ?
S004 C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C00H C019 H01J 109.5 . . ?
C00H C019 H01K 109.5 . . ?
C00H C019 H01L 109.5 . . ?
H01J C019 H01K 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
C00R C01A H5 109.5 . . ?
C00R C01A HD 109.5 . . ?
C00R C01A HE 109.5 . . ?
H5 C01A HD 109.5 . . ?
H5 C01A HE 109.5 . . ?
HD C01A HE 109.5 . . ?
C00M C01B H01M 109.5 . . ?
C00M C01B H01N 109.5 . . ?
C00M C01B H01O 109.5 . . ?
H01M C01B H01N 109.5 . . ?
H01M C01B H01O 109.5 . . ?
H01N C01B H01O 109.5 . . ?
C00Y C01C H01 109.5 . . ?
C00Y C01C HF 109.5 . . ?
C00Y C01C HG 109.5 . . ?
H01 C01C HF 109.5 . . ?
H01 C01C HG 109.5 . . ?
HF C01C HG 109.5 . . ?
C00S C01D H1 109.5 . . ?
C00S C01D HH 109.5 . . ?
C00S C01D HI 109.5 . . ?
H1 C01D HH 109.5 . . ?
H1 C01D HI 109.5 . . ?
HH C01D HI 109.5 . . ?
C010 C01E H2 109.5 . . ?
C010 C01E HJ 109.5 . . ?
C010 C01E HK 109.5 . . ?
H2 C01E HJ 109.5 . . ?
H2 C01E HK 109.5 . . ?
HJ C01E HK 109.5 . . ?
C00W C01F H3 109.5 . . ?
C00W C01F HL 109.5 . . ?
C00W C01F HM 109.5 . . ?
H3 C01F HL 109.5 . . ?
H3 C01F HM 109.5 . . ?
HL C01F HM 109.5 . . ?
C00T C01G H4 109.5 . . ?
C00T C01G HN 109.5 . . ?
C00T C01G HO 109.5 . . ?
H4 C01G HN 109.5 . . ?
H4 C01G HO 109.5 . . ?
HN C01G HO 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh01 N00A C00D C00C 8.7(3) . . . . ?
Rh01 N00A C00D C00L -169.8(3) . . . . ?
Rh01 N00B C00C C00D -9.3(4) . . . . ?
Rh01 N00B C00C C00O 171.0(2) . . . . ?
Rh01 C00E C00H C00M -59.5(2) . . . . ?
Rh01 C00E C00H C019 122.5(4) . . . . ?
Rh01 C00E C00J C00G 62.3(2) . . . . ?
Rh01 C00E C00J C00Z -120.1(3) . . . . ?
Rh01 C00G C00J C00E -62.0(2) . . . . ?
Rh01 C00G C00J C00Z 120.4(4) . . . . ?
Rh01 C00G C00M C00H 62.7(2) . . . . ?
Rh01 C00G C00M C01B -120.8(4) . . . . ?
Rh01 C00H C00M C00G -62.5(2) . . . . ?
Rh01 C00H C00M C01B 121.0(4) . . . . ?
Co00 C00F C00K C00I -58.9(2) . . . . ?
Co00 C00F C00K C012 124.8(3) . . . . ?
Co00 C00F C00P C00N 59.5(2) . . . . ?
Co00 C00F C00P C015 -123.4(3) . . . . ?
Co00 C00I C00K C00F 58.7(2) . . . . ?
Co00 C00I C00K C012 -125.0(3) . . . . ?
Co00 C00I C00N C00P -58.7(2) . . . . ?
Co00 C00I C00N C016 125.4(3) . . . . ?
Co00 C00N C00P C00F -59.1(2) . . . . ?
Co00 C00N C00P C015 123.8(3) . . . . ?
Co00 C00S C00Y C00W -59.8(2) . . . . ?
Co00 C00S C00Y C01C 122.6(4) . . . . ?
Co00 C00S C010 C00T 59.1(2) . . . . ?
Co00 C00S C010 C01E -122.7(4) . . . . ?
Co00 C00T C00W C00Y 59.1(2) . . . . ?
Co00 C00T C00W C01F -123.8(4) . . . . ?
Co00 C00T C010 C00S -59.0(2) . . . . ?
Co00 C00T C010 C01E 122.8(4) . . . . ?
Co00 C00W C00Y C00S 59.7(2) . . . . ?
Co00 C00W C00Y C01C -122.8(4) . . . . ?
S003 N00A C00D C00C -150.9(2) . . . . ?
S003 N00A C00D C00L 30.6(4) . . . . ?
S004 N00B C00C C00D 150.2(2) . . . . ?
S004 N00B C00C C00O -29.5(4) . . . . ?
O006 S003 N00A Rh01 142.00(17) . . . . ?
O006 S003 N00A C00D -60.1(3) . . . . ?
O007 S004 N00B Rh01 -144.04(17) . . . . ?
O007 S004 N00B C00C 58.3(3) . . . . ?
O008 S003 N00A Rh01 13.2(2) . . . . ?
O008 S003 N00A C00D 171.1(2) . . . . ?
O009 S004 N00B Rh01 -15.6(2) . . . . ?
O009 S004 N00B C00C -173.2(3) . . . . ?
N00A C00D C00L C00V -178.5(3) . . . . ?
N00B C00C C00D N00A 0.5(4) . . . . ?
N00B C00C C00D C00L 179.1(3) . . . . ?
N00B C00C C00O C00Q 178.4(3) . . . . ?
C00C C00D C00L C00V 3.1(5) . . . . ?
C00C C00O C00Q C00V 1.9(5) . . . . ?
C00D C00C C00O C00Q -1.3(5) . . . . ?
C00D C00L C00V C00Q -2.4(6) . . . . ?
C00E C00H C00M Rh01 60.1(2) . . . . ?
C00E C00H C00M C00G -2.4(4) . . . . ?
C00E C00H C00M C01B -178.9(3) . . . . ?
C00H C00E C00J Rh01 -61.6(2) . . . . ?
C00H C00E C00J C00G 0.7(4) . . . . ?
C00H C00E C00J C00Z 178.3(3) . . . . ?
C00I C00N C00P Co00 58.8(2) . . . . ?
C00I C00N C00P C00F -0.2(3) . . . . ?
C00I C00N C00P C015 -177.3(3) . . . . ?
C00J C00E C00H Rh01 60.6(2) . . . . ?
C00J C00E C00H C00M 1.1(4) . . . . ?
C00J C00E C00H C019 -176.9(3) . . . . ?
C00J C00G C00M Rh01 -59.9(2) . . . . ?
C00J C00G C00M C00H 2.8(4) . . . . ?
C00J C00G C00M C01B 179.3(3) . . . . ?
C00K C00F C00P Co00 -59.7(2) . . . . ?
C00K C00F C00P C00N -0.3(3) . . . . ?
C00K C00F C00P C015 176.9(3) . . . . ?
C00K C00I C00N Co00 59.3(2) . . . . ?
C00K C00I C00N C00P 0.6(3) . . . . ?
C00K C00I C00N C016 -175.3(3) . . . . ?
C00M C00G C00J Rh01 59.9(2) . . . . ?
C00M C00G C00J C00E -2.2(4) . . . . ?
C00M C00G C00J C00Z -179.7(3) . . . . ?
C00N C00I C00K Co00 -59.4(2) . . . . ?
C00N C00I C00K C00F -0.8(3) . . . . ?
C00N C00I C00K C012 175.6(3) . . . . ?
C00O C00C C00D N00A -179.8(3) . . . . ?
C00O C00C C00D C00L -1.2(5) . . . . ?
C00O C00Q C00V C00L -0.1(6) . . . . ?
C00P C00F C00K Co00 59.5(2) . . . . ?
C00P C00F C00K C00I 0.6(3) . . . . ?
C00P C00F C00K C012 -175.7(3) . . . . ?
C00T C00W C00Y Co00 -59.6(2) . . . . ?
C00T C00W C00Y C00S 0.1(4) . . . . ?
C00T C00W C00Y C01C 177.6(4) . . . . ?
C00W C00T C010 Co00 59.3(2) . . . . ?
C00W C00T C010 C00S 0.3(4) . . . . ?
C00W C00T C010 C01E -177.9(3) . . . . ?
C00X C00E C00H Rh01 -121.9(4) . . . . ?
C00X C00E C00H C00M 178.5(3) . . . . ?
C00X C00E C00H C019 0.6(6) . . . . ?
C00X C00E C00J Rh01 120.9(3) . . . . ?
C00X C00E C00J C00G -176.9(3) . . . . ?
C00X C00E C00J C00Z 0.8(6) . . . . ?
C00Y C00S C010 Co00 -59.4(2) . . . . ?
C00Y C00S C010 C00T -0.2(4) . . . . ?
C00Y C00S C010 C01E 177.9(3) . . . . ?
C010 C00S C00Y Co00 59.9(2) . . . . ?
C010 C00S C00Y C00W 0.1(4) . . . . ?
C010 C00S C00Y C01C -177.5(4) . . . . ?
C010 C00T C00W Co00 -59.4(2) . . . . ?
C010 C00T C00W C00Y -0.3(4) . . . . ?
C010 C00T C00W C01F 176.8(3) . . . . ?
C011 C00I C00K Co00 123.6(3) . . . . ?
C011 C00I C00K C00F -177.7(3) . . . . ?
C011 C00I C00K C012 -1.4(5) . . . . ?
C011 C00I C00N Co00 -123.8(3) . . . . ?
C011 C00I C00N C00P 177.5(3) . . . . ?
C011 C00I C00N C016 1.7(5) . . . . ?
C013 C00G C00J Rh01 -121.5(3) . . . . ?
C013 C00G C00J C00E 176.4(3) . . . . ?
C013 C00G C00J C00Z -1.2(6) . . . . ?
C013 C00G C00M Rh01 121.5(3) . . . . ?
C013 C00G C00M C00H -175.8(3) . . . . ?
C013 C00G C00M C01B 0.7(5) . . . . ?
C014 C00F C00K Co00 -123.4(3) . . . . ?
C014 C00F C00K C00I 177.7(3) . . . . ?
C014 C00F C00K C012 1.4(5) . . . . ?
C014 C00F C00P Co00 123.2(3) . . . . ?
C014 C00F C00P C00N -177.4(3) . . . . ?
C014 C00F C00P C015 -0.2(5) . . . . ?
C016 C00N C00P Co00 -125.3(3) . . . . ?
C016 C00N C00P C00F 175.7(3) . . . . ?
C016 C00N C00P C015 -1.5(5) . . . . ?
C017 S003 N00A Rh01 -101.6(2) . . . . ?
C017 S003 N00A C00D 56.3(3) . . . . ?
C018 S004 N00B Rh01 99.9(2) . . . . ?
C018 S004 N00B C00C -57.8(3) . . . . ?
C019 C00H C00M Rh01 -121.9(3) . . . . ?
C019 C00H C00M C00G 175.7(3) . . . . ?
C019 C00H C00M C01B -0.9(6) . . . . ?
C01D C00S C00Y Co00 -124.4(4) . . . . ?
C01D C00S C00Y C00W 175.7(4) . . . . ?
C01D C00S C00Y C01C -1.8(6) . . . . ?
C01D C00S C010 Co00 124.8(4) . . . . ?
C01D C00S C010 C00T -176.0(3) . . . . ?
C01D C00S C010 C01E 2.1(6) . . . . ?
C01F C00W C00Y Co00 123.3(4) . . . . ?
C01F C00W C00Y C00S -177.0(3) . . . . ?
C01F C00W C00Y C01C 0.5(6) . . . . ?
C01G C00T C00W Co00 124.8(4) . . . . ?
C01G C00T C00W C00Y -176.1(3) . . . . ?
C01G C00T C00W C01F 1.0(6) . . . . ?
C01G C00T C010 Co00 -125.0(4) . . . . ?
C01G C00T C010 C00S 176.0(4) . . . . ?
C01G C00T C010 C01E -2.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile, diethyl ether'
####################################################################### 
# 
# 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_sar289
_database_code_depnum_ccdc_archive 'CCDC 2177596'
loop_
_audit_author_name
_audit_author_address
'Simon Suhr'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-06-07 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H25 N2 Rh'
_chemical_formula_sum            'C22 H25 N2 Rh'
_chemical_formula_weight         420.35
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.4938(5)
_cell_length_b                   11.4745(6)
_cell_length_c                   15.7469(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.100(2)
_cell_angle_gamma                90
_cell_volume                     1896.10(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5126
_cell_measurement_temperature    140.02
_cell_measurement_theta_max      30.599
_cell_measurement_theta_min      1.293
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.143
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_min         1.293
_diffrn_ambient_temperature      140.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5126
_reflns_number_total             5805
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+0.8089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0521
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8338(8)
 0.1662(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C10(H10), C8(H8), C11(H11), C9(H9), C12(H12), C5(H5), C3(H3)
3.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_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
Rh1 Rh 0.24445(2) 0.03642(2) 0.08263(2) 0.01633(4) Uani 1 1 d . . . . .
C21 C 0.09062(18) 0.12366(17) -0.08759(12) 0.0235(4) Uani 1 1 d . . . . .
H21A H 0.138452 0.072624 -0.125927 0.035 Uiso 1 1 calc R U . . .
H21B H 0.066346 0.194997 -0.117767 0.035 Uiso 1 1 calc R U . . .
H21C H 0.013753 0.083291 -0.068086 0.035 Uiso 1 1 calc R U . . .
N1 N 0.24113(17) -0.06216(11) 0.18600(8) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.26548(16) -0.11996(12) 0.03446(9) 0.0205(3) Uani 1 1 d . . . . .
C20 C 0.39642(18) 0.13497(18) -0.08225(13) 0.0255(4) Uani 1 1 d . . . . .
H20A H 0.474631 0.099824 -0.059779 0.038 Uiso 1 1 calc R U . . .
H20B H 0.417393 0.207457 -0.112020 0.038 Uiso 1 1 calc R U . . .
H20C H 0.355579 0.080668 -0.121880 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2615(2) -0.26595(15) 0.23791(11) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.252683 -0.245122 0.295998 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2314(2) 0.21863(14) 0.12145(10) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.12494(18) 0.18965(16) 0.06954(12) 0.0206(4) Uani 1 1 d . . . . .
C15 C 0.30728(18) 0.16088(16) -0.01054(11) 0.0189(3) Uani 1 1 d . . . . .
C14 C 0.34429(18) 0.20046(16) 0.07317(12) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.25657(19) -0.17985(14) 0.17497(10) 0.0193(3) Uani 1 1 d . . . . .
C16 C 0.17206(18) 0.15431(16) -0.01271(11) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.26967(15) -0.21224(15) 0.08852(10) 0.0197(3) Uani 1 1 d . . . . .
C7 C 0.22265(19) -0.01952(14) 0.27002(10) 0.0230(4) Uani 1 1 d . . . . .
C22 C -0.01175(19) 0.20035(19) 0.09399(14) 0.0300(4) Uani 1 1 d . . . . .
H22A H -0.062020 0.142020 0.063200 0.045 Uiso 1 1 calc R U . . .
H22B H -0.042610 0.278516 0.079603 0.045 Uiso 1 1 calc R U . . .
H22C H -0.020475 0.187543 0.155235 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2245(2) 0.26586(16) 0.21011(11) 0.0296(5) Uani 1 1 d . . . . .
H18A H 0.150134 0.232957 0.239028 0.044 Uiso 1 1 calc R U . . .
H18B H 0.216807 0.350927 0.208047 0.044 Uiso 1 1 calc R U . . .
H18C H 0.302079 0.244561 0.241189 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2919(2) -0.41291(17) 0.12999(14) 0.0329(5) Uani 1 1 d . . . . .
H4 H 0.304401 -0.492420 0.115397 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1824(3) 0.06622(19) 0.43239(14) 0.0436(7) Uani 1 1 d . . . . .
H10 H 0.168792 0.094198 0.488432 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0999(2) -0.00238(19) 0.30006(13) 0.0299(4) Uani 1 1 d . . . . .
H8 H 0.028849 -0.020323 0.264930 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3043(3) 0.05125(19) 0.40277(13) 0.0428(7) Uani 1 1 d . . . . .
H11 H 0.374616 0.070553 0.438115 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0806(3) 0.04096(19) 0.38141(14) 0.0418(6) Uani 1 1 d . . . . .
H9 H -0.003643 0.053057 0.401634 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4777(2) 0.2231(2) 0.10273(14) 0.0328(5) Uani 1 1 d . . . . .
H19A H 0.482746 0.211680 0.164320 0.049 Uiso 1 1 calc R U . . .
H19B H 0.501627 0.303395 0.088820 0.049 Uiso 1 1 calc R U . . .
H19C H 0.536063 0.168987 0.074392 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3258(2) 0.00784(18) 0.32104(13) 0.0315(5) Uani 1 1 d . . . . .
H12 H 0.410231 -0.002716 0.300817 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2790(2) -0.38098(17) 0.21550(13) 0.0317(5) Uani 1 1 d . . . . .
H5 H 0.282461 -0.439142 0.258378 0.038 Uiso 1 1 calc R U . . .
C3 C 0.28655(19) -0.32987(16) 0.06712(12) 0.0268(4) Uani 1 1 d . . . . .
H3 H 0.294281 -0.352162 0.009256 0.032 Uiso 1 1 calc R U . . .
H2 H 0.275(2) -0.1349(18) -0.0170(13) 0.027(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 1.9825(13) . ?
Rh1 N2 1.9607(14) . ?
Rh1 C13 2.1826(16) . ?
Rh1 C17 2.1692(18) . ?
Rh1 C15 2.1518(18) . ?
Rh1 C14 2.1594(18) . ?
Rh1 C16 2.1579(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C16 1.497(3) . ?
N1 C1 1.371(2) . ?
N1 C7 1.424(2) . ?
N2 C2 1.359(2) . ?
N2 H2 0.84(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C15 1.497(3) . ?
C6 H6 0.9500 . ?
C6 C1 1.400(2) . ?
C6 C5 1.379(3) . ?
C13 C17 1.423(3) . ?
C13 C14 1.424(3) . ?
C13 C18 1.499(2) . ?
C17 C16 1.445(3) . ?
C17 C22 1.491(3) . ?
C15 C14 1.447(2) . ?
C15 C16 1.421(2) . ?
C14 C19 1.497(3) . ?
C1 C2 1.418(2) . ?
C2 C3 1.402(2) . ?
C7 C8 1.387(3) . ?
C7 C12 1.383(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.402(3) . ?
C4 C3 1.375(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(4) . ?
C10 C9 1.366(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(3) . ?
C9 H9 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C12 H12 0.9500 . ?
C5 H5 0.9500 . ?
C3 H3 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
N1 Rh1 C13 108.39(6) . . ?
N1 Rh1 C17 121.97(7) . . ?
N1 Rh1 C15 160.79(7) . . ?
N1 Rh1 C14 124.28(6) . . ?
N1 Rh1 C16 157.25(7) . . ?
N2 Rh1 N1 78.32(6) . . ?
N2 Rh1 C13 172.81(6) . . ?
N2 Rh1 C17 140.40(7) . . ?
N2 Rh1 C15 107.98(6) . . ?
N2 Rh1 C14 135.73(7) . . ?
N2 Rh1 C16 110.14(6) . . ?
C17 Rh1 C13 38.16(7) . . ?
C15 Rh1 C13 64.83(6) . . ?
C15 Rh1 C17 64.85(7) . . ?
C15 Rh1 C14 39.21(7) . . ?
C15 Rh1 C16 38.51(6) . . ?
C14 Rh1 C13 38.28(7) . . ?
C14 Rh1 C17 64.37(7) . . ?
C16 Rh1 C13 64.68(6) . . ?
C16 Rh1 C17 39.02(7) . . ?
C16 Rh1 C14 64.91(7) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C1 N1 Rh1 117.11(10) . . ?
C1 N1 C7 118.18(13) . . ?
C7 N1 Rh1 124.70(10) . . ?
Rh1 N2 H2 125.3(14) . . ?
C2 N2 Rh1 118.31(11) . . ?
C2 N2 H2 116.4(14) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 119.93(16) . . ?
C17 C13 Rh1 70.41(10) . . ?
C17 C13 C14 108.19(14) . . ?
C17 C13 C18 125.5(2) . . ?
C14 C13 Rh1 69.98(10) . . ?
C14 C13 C18 126.28(19) . . ?
C18 C13 Rh1 127.60(12) . . ?
C13 C17 Rh1 71.43(10) . . ?
C13 C17 C16 108.11(16) . . ?
C13 C17 C22 125.98(17) . . ?
C16 C17 Rh1 70.07(10) . . ?
C16 C17 C22 125.83(17) . . ?
C22 C17 Rh1 126.76(13) . . ?
C20 C15 Rh1 125.10(13) . . ?
C14 C15 Rh1 70.68(10) . . ?
C14 C15 C20 125.62(17) . . ?
C16 C15 Rh1 70.98(11) . . ?
C16 C15 C20 126.61(18) . . ?
C16 C15 C14 107.76(17) . . ?
C13 C14 Rh1 71.74(10) . . ?
C13 C14 C15 108.08(15) . . ?
C13 C14 C19 125.93(17) . . ?
C15 C14 Rh1 70.11(10) . . ?
C15 C14 C19 125.95(18) . . ?
C19 C14 Rh1 125.68(14) . . ?
N1 C1 C6 127.54(15) . . ?
N1 C1 C2 113.04(14) . . ?
C6 C1 C2 119.41(15) . . ?
C21 C16 Rh1 126.91(13) . . ?
C17 C16 Rh1 70.91(10) . . ?
C17 C16 C21 125.18(17) . . ?
C15 C16 Rh1 70.51(11) . . ?
C15 C16 C21 126.87(18) . . ?
C15 C16 C17 107.86(17) . . ?
N2 C2 C1 113.20(14) . . ?
N2 C2 C3 127.11(16) . . ?
C3 C2 C1 119.69(16) . . ?
C8 C7 N1 119.57(18) . . ?
C12 C7 N1 120.67(19) . . ?
C12 C7 C8 119.74(19) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.43(18) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(2) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
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 . . ?
C7 C12 C11 119.2(2) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C6 C5 C4 120.60(18) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.93(18) . . ?
C4 C3 H3 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 N1 C1 C6 177.94(17) . . . . ?
Rh1 N1 C1 C2 -1.5(2) . . . . ?
Rh1 N1 C7 C8 84.8(2) . . . . ?
Rh1 N1 C7 C12 -93.4(2) . . . . ?
Rh1 N2 C2 C1 0.5(2) . . . . ?
Rh1 N2 C2 C3 -178.64(15) . . . . ?
Rh1 C13 C17 C16 -60.77(12) . . . . ?
Rh1 C13 C17 C22 122.43(19) . . . . ?
Rh1 C13 C14 C15 61.01(12) . . . . ?
Rh1 C13 C14 C19 -121.3(2) . . . . ?
Rh1 C17 C16 C21 122.25(18) . . . . ?
Rh1 C17 C16 C15 -61.16(14) . . . . ?
Rh1 C15 C14 C13 -62.05(12) . . . . ?
Rh1 C15 C14 C19 120.2(2) . . . . ?
Rh1 C15 C16 C21 -122.06(19) . . . . ?
Rh1 C15 C16 C17 61.41(13) . . . . ?
N1 C1 C2 N2 0.6(2) . . . . ?
N1 C1 C2 C3 179.83(17) . . . . ?
N1 C7 C8 C9 -178.95(18) . . . . ?
N1 C7 C12 C11 179.00(17) . . . . ?
N2 C2 C3 C4 178.30(19) . . . . ?
C20 C15 C14 Rh1 -119.89(19) . . . . ?
C20 C15 C14 C13 178.05(17) . . . . ?
C20 C15 C14 C19 0.4(3) . . . . ?
C20 C15 C16 Rh1 120.1(2) . . . . ?
C20 C15 C16 C21 -2.0(3) . . . . ?
C20 C15 C16 C17 -178.48(17) . . . . ?
C6 C1 C2 N2 -178.84(18) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C13 C17 C16 Rh1 61.63(12) . . . . ?
C13 C17 C16 C21 -176.12(17) . . . . ?
C13 C17 C16 C15 0.5(2) . . . . ?
C17 C13 C14 Rh1 -60.31(12) . . . . ?
C17 C13 C14 C15 0.71(19) . . . . ?
C17 C13 C14 C19 178.40(19) . . . . ?
C14 C13 C17 Rh1 60.04(12) . . . . ?
C14 C13 C17 C16 -0.73(19) . . . . ?
C14 C13 C17 C22 -177.53(18) . . . . ?
C14 C15 C16 Rh1 -61.45(13) . . . . ?
C14 C15 C16 C21 176.48(17) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C1 N1 C7 C8 -94.5(2) . . . . ?
C1 N1 C7 C12 87.3(2) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C16 C15 C14 Rh1 61.65(14) . . . . ?
C16 C15 C14 C13 -0.4(2) . . . . ?
C16 C15 C14 C19 -178.11(19) . . . . ?
C7 N1 C1 C6 -2.7(3) . . . . ?
C7 N1 C1 C2 177.91(16) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C22 C17 C16 Rh1 -121.56(19) . . . . ?
C22 C17 C16 C21 0.7(3) . . . . ?
C22 C17 C16 C15 177.28(18) . . . . ?
C18 C13 C17 Rh1 -122.80(17) . . . . ?
C18 C13 C17 C16 176.43(16) . . . . ?
C18 C13 C17 C22 -0.4(3) . . . . ?
C18 C13 C14 Rh1 122.56(17) . . . . ?
C18 C13 C14 C15 -176.43(16) . . . . ?
C18 C13 C14 C19 1.3(3) . . . . ?
C10 C11 C12 C7 0.3(3) . . . . ?
C8 C7 C12 C11 0.7(3) . . . . ?
C11 C10 C9 C8 1.4(3) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C5 C6 C1 N1 -179.3(2) . . . . ?
C5 C6 C1 C2 0.1(3) . . . . ?
C5 C4 C3 C2 0.8(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8338(8)
2 0.1662(8)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
####################################################################### 
# 
# 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_sar320
_database_code_depnum_ccdc_archive 'CCDC 2175089'
loop_
_audit_author_name
_audit_author_address
'Robert Walter'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-06-07 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 N2 Rh'
_chemical_formula_sum            'C28 H29 N2 Rh'
_chemical_formula_weight         496.44
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.0964(18)
_cell_length_b                   10.3051(9)
_cell_length_c                   23.860(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.469(3)
_cell_angle_gamma                90
_cell_volume                     4546.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7405
_cell_measurement_temperature    145.00
_cell_measurement_theta_max      28.293
_cell_measurement_theta_min      1.573
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.5614
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.431
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40214
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         1.573
_diffrn_ambient_temperature      145.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7405
_reflns_number_total             11261
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.991
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         11261
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+28.1825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C30) = Uanis(C40) = Uanis(C014) = Uanis(C38) = Uanis(C31)
Uanis(C47) = Uanis(C48) = Uanis(C54) = Uanis(C49) = Uanis(C46)
3.a Aromatic/amide H refined with riding coordinates:
 C41(H41), C38(H38), C45(H45), C6(H6), C33(H33), C12(H12), C42(H42), C40(H40),
 C18(H18), C4(H4), C16(H16), C8(H8), C9(H9), C3(H3), C37(H37), C014(H014),
 C39(H39), C14(H14), C36(H36), C17(H17), C15(H15), C5(H5), C34(H34), C43(H43),
 C13(H13), C35(H35), C44(H44), C7(H7)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C53(H53A,H53B,H53C), C24(H24A,H24B,H24C), C50(H50A,H50B,
 H50C), C55(H55A,H55B,H55C), C27(H27A,H27B,H27C), C51(H51A,H51B,H51C), C25(H25A,
 H25B,H25C), C28(H28A,H28B,H28C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh2 Rh 0.66941(2) 0.36346(4) 0.36820(2) 0.01052(10) Uani 1 1 d . U . . .
Rh1 Rh 0.82979(2) 0.61042(4) 0.63129(2) 0.01085(11) Uani 1 1 d . U . . .
N2 N 0.8026(3) 0.4273(4) 0.6118(2) 0.0144(9) Uani 1 1 d . U . . .
N4 N 0.6976(2) 0.1790(4) 0.38551(19) 0.0101(9) Uani 1 1 d . U . . .
N1 N 0.7312(2) 0.6049(4) 0.64439(18) 0.0105(8) Uani 1 1 d . U . . .
N3 N 0.7678(3) 0.3598(4) 0.3553(2) 0.0147(9) Uani 1 1 d . U . . .
C30 C 0.8060(3) 0.2482(5) 0.3674(2) 0.0138(5) Uani 1 1 d . U . . .
C31 C 0.7655(3) 0.1445(5) 0.3837(2) 0.0138(5) Uani 1 1 d . U . . .
C2 C 0.7338(3) 0.3907(5) 0.6128(2) 0.0135(10) Uani 1 1 d . U . . .
C29 C 0.8023(3) 0.4714(5) 0.3400(2) 0.0113(10) Uani 1 1 d . U . . .
C41 C 0.8518(3) 0.5405(5) 0.3832(2) 0.0145(11) Uani 1 1 d . U . . .
H41 H 0.863642 0.510723 0.422078 0.017 Uiso 1 1 calc R U . . .
C49 C 0.5546(3) 0.4028(5) 0.3360(2) 0.0135(5) Uani 1 1 d . U . . .
C38 C 0.7989(3) 0.0218(5) 0.3954(2) 0.0138(5) Uani 1 1 d . U . . .
H38 H 0.772610 -0.049768 0.404826 0.017 Uiso 1 1 calc R U . . .
C45 C 0.7873(3) 0.5129(5) 0.2829(2) 0.0166(11) Uani 1 1 d . U . . .
H45 H 0.756291 0.463301 0.253305 0.020 Uiso 1 1 calc R U . . .
C10 C 0.6967(3) 0.7137(5) 0.6616(2) 0.0117(10) Uani 1 1 d . U . . .
C32 C 0.6534(3) 0.0853(5) 0.4043(2) 0.0132(10) Uani 1 1 d . U . . .
C6 C 0.6208(3) 0.4697(5) 0.6309(2) 0.0137(10) Uani 1 1 d . U . . .
H6 H 0.593582 0.536669 0.642851 0.016 Uiso 1 1 calc R U . . .
C11 C 0.8479(3) 0.3336(5) 0.5949(2) 0.0135(10) Uani 1 1 d . U . . .
C33 C 0.5967(3) 0.0281(5) 0.3655(3) 0.0197(12) Uani 1 1 d . U . . .
H33 H 0.587230 0.048793 0.325534 0.024 Uiso 1 1 calc R U . . .
C54 C 0.5721(3) 0.4005(5) 0.3974(2) 0.0135(5) Uani 1 1 d . U . . .
C46 C 0.5954(3) 0.5067(5) 0.3184(2) 0.0135(5) Uani 1 1 d . U . . .
C1 C 0.6922(3) 0.4917(5) 0.6297(2) 0.0121(10) Uani 1 1 d . U . . .
C48 C 0.6245(3) 0.5016(5) 0.4188(2) 0.0135(5) Uani 1 1 d . U . . .
C12 C 0.9029(3) 0.2732(5) 0.6367(3) 0.0183(11) Uani 1 1 d . U . . .
H12 H 0.909252 0.293875 0.676435 0.022 Uiso 1 1 calc R U . . .
C42 C 0.8831(3) 0.6520(5) 0.3684(2) 0.0179(11) Uani 1 1 d . U . . .
H42 H 0.917025 0.698522 0.397374 0.021 Uiso 1 1 calc R U . . .
C19 C 0.9280(3) 0.6515(5) 0.6033(2) 0.0149(11) Uani 1 1 d . U . . .
C40 C 0.8780(3) 0.2267(5) 0.3650(2) 0.0138(5) Uani 1 1 d . U . . .
H40 H 0.904784 0.294996 0.353502 0.017 Uiso 1 1 calc R U . . .
C47 C 0.6385(3) 0.5675(5) 0.3698(2) 0.0135(5) Uani 1 1 d . U . . .
C23 C 0.8756(3) 0.7504(5) 0.5823(2) 0.0185(11) Uani 1 1 d . U . . .
C18 C 0.7152(3) 0.7517(6) 0.7192(3) 0.0202(12) Uani 1 1 d . U . . .
H18 H 0.747763 0.701132 0.747425 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6306(3) 0.2506(6) 0.5991(2) 0.0193(12) Uani 1 1 d . U . . .
H4 H 0.608733 0.168406 0.588544 0.023 Uiso 1 1 calc R U . . .
C20 C 0.9446(3) 0.6514(5) 0.6652(2) 0.0169(11) Uani 1 1 d . U . . .
C21 C 0.9021(3) 0.7543(5) 0.6818(2) 0.0166(11) Uani 1 1 d . U . . .
C16 C 0.6381(3) 0.9371(6) 0.6950(3) 0.0241(13) Uani 1 1 d . U . . .
H16 H 0.619139 1.015198 0.706494 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8855(3) 0.2121(6) 0.5208(3) 0.0226(12) Uani 1 1 d . U . . .
H8 H 0.880460 0.192695 0.481019 0.027 Uiso 1 1 calc R U . . .
C9 C 0.8388(3) 0.3008(6) 0.5369(3) 0.0201(12) Uani 1 1 d . U . . .
H9 H 0.800615 0.338726 0.508240 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7013(3) 0.2688(5) 0.5987(2) 0.0187(11) Uani 1 1 d . U . . .
H3 H 0.728493 0.199053 0.588811 0.022 Uiso 1 1 calc R U . . .
C22 C 0.8605(3) 0.8145(5) 0.6309(3) 0.0192(11) Uani 1 1 d . U . . .
C37 C 0.6671(3) 0.0525(6) 0.4631(3) 0.0230(13) Uani 1 1 d . U . . .
H37 H 0.706725 0.090682 0.490274 0.028 Uiso 1 1 calc R U . . .
C014 C 0.8706(3) 0.0061(5) 0.3932(2) 0.0138(5) Uani 1 1 d . U . . .
H014 H 0.892681 -0.076646 0.401433 0.017 Uiso 1 1 calc R U . . .
C39 C 0.9100(3) 0.1067(5) 0.3793(2) 0.0182(11) Uani 1 1 d . U . . .
H39 H 0.959387 0.094166 0.379509 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6479(3) 0.7851(5) 0.6213(2) 0.0156(11) Uani 1 1 d . U . . .
H14 H 0.634895 0.757593 0.582029 0.019 Uiso 1 1 calc R U . . .
C36 C 0.6238(4) -0.0339(6) 0.4810(3) 0.0302(15) Uani 1 1 d . U . . .
H36 H 0.633893 -0.055242 0.520900 0.036 Uiso 1 1 calc R U . . .
C26 C 0.9066(3) 0.7939(6) 0.7434(3) 0.0222(12) Uani 1 1 d . U . . .
H26A H 0.858456 0.818952 0.747127 0.033 Uiso 1 1 calc R U . . .
H26B H 0.939717 0.867640 0.753858 0.033 Uiso 1 1 calc R U . . .
H26C H 0.924552 0.720893 0.769359 0.033 Uiso 1 1 calc R U . . .
C53 C 0.6532(4) 0.5392(6) 0.4796(3) 0.0271(14) Uani 1 1 d . U . . .
H53A H 0.647232 0.467024 0.504733 0.041 Uiso 1 1 calc R U . . .
H53B H 0.626850 0.615168 0.488196 0.041 Uiso 1 1 calc R U . . .
H53C H 0.704678 0.560414 0.486392 0.041 Uiso 1 1 calc R U . . .
C24 C 0.9593(3) 0.5667(6) 0.5648(3) 0.0233(13) Uani 1 1 d . U . . .
H24A H 0.976600 0.485615 0.584955 0.035 Uiso 1 1 calc R U . . .
H24B H 0.999799 0.611724 0.554825 0.035 Uiso 1 1 calc R U . . .
H24C H 0.922087 0.547385 0.529308 0.035 Uiso 1 1 calc R U . . .
C50 C 0.5012(3) 0.3195(6) 0.2956(2) 0.0202(12) Uani 1 1 d . U . . .
H50A H 0.521068 0.292846 0.263308 0.030 Uiso 1 1 calc R U . . .
H50B H 0.456401 0.368430 0.280732 0.030 Uiso 1 1 calc R U . . .
H50C H 0.490931 0.242390 0.316258 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6855(3) 0.8642(6) 0.7351(3) 0.0221(12) Uani 1 1 d . U . . .
H17 H 0.698299 0.891141 0.774391 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6173(3) 0.8973(6) 0.6373(3) 0.0224(12) Uani 1 1 d . U . . .
H15 H 0.582919 0.945784 0.609508 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5897(3) 0.3505(5) 0.6149(3) 0.0194(12) Uani 1 1 d . U . . .
H5 H 0.540502 0.336103 0.614545 0.023 Uiso 1 1 calc R U . . .
C34 C 0.5532(3) -0.0605(6) 0.3850(3) 0.0216(12) Uani 1 1 d . U . . .
H34 H 0.514158 -0.100292 0.357827 0.026 Uiso 1 1 calc R U . . .
C55 C 0.5399(3) 0.3154(6) 0.4349(3) 0.0221(12) Uani 1 1 d . U . . .
H55A H 0.515269 0.242152 0.412028 0.033 Uiso 1 1 calc R U . . .
H55B H 0.505077 0.365332 0.450062 0.033 Uiso 1 1 calc R U . . .
H55C H 0.578314 0.282767 0.467106 0.033 Uiso 1 1 calc R U . . .
C43 C 0.8656(3) 0.6966(6) 0.3123(3) 0.0216(12) Uani 1 1 d . U . . .
H43 H 0.886306 0.775021 0.303020 0.026 Uiso 1 1 calc R U . . .
C27 C 0.8128(4) 0.9302(6) 0.6296(3) 0.0272(14) Uani 1 1 d . U . . .
H27A H 0.772236 0.926293 0.595165 0.041 Uiso 1 1 calc R U . . .
H27B H 0.840701 1.009617 0.628564 0.041 Uiso 1 1 calc R U . . .
H27C H 0.794242 0.930576 0.664406 0.041 Uiso 1 1 calc R U . . .
C13 C 0.9479(3) 0.1836(5) 0.6203(2) 0.0181(11) Uani 1 1 d . U . . .
H13 H 0.985131 0.143067 0.648844 0.022 Uiso 1 1 calc R U . . .
C51 C 0.5922(3) 0.5471(6) 0.2583(2) 0.0203(12) Uani 1 1 d . U . . .
H51A H 0.639866 0.578493 0.256003 0.030 Uiso 1 1 calc R U . . .
H51B H 0.556546 0.616704 0.246891 0.030 Uiso 1 1 calc R U . . .
H51C H 0.578149 0.472868 0.232262 0.030 Uiso 1 1 calc R U . . .
C25 C 0.9973(3) 0.5664(6) 0.7051(3) 0.0213(12) Uani 1 1 d . U . . .
H25A H 0.974995 0.531213 0.734626 0.032 Uiso 1 1 calc R U . . .
H25B H 1.040218 0.616985 0.723763 0.032 Uiso 1 1 calc R U . . .
H25C H 1.011381 0.494865 0.683105 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8451(4) 0.7875(6) 0.5199(3) 0.0279(14) Uani 1 1 d . U . . .
H28A H 0.840968 0.709852 0.495527 0.042 Uiso 1 1 calc R U . . .
H28B H 0.877402 0.850166 0.508185 0.042 Uiso 1 1 calc R U . . .
H28C H 0.797244 0.826493 0.515290 0.042 Uiso 1 1 calc R U . . .
C35 C 0.5654(4) -0.0921(6) 0.4431(3) 0.0268(14) Uani 1 1 d . U . . .
H35 H 0.534889 -0.151194 0.456372 0.032 Uiso 1 1 calc R U . . .
C44 C 0.8180(4) 0.6279(6) 0.2691(3) 0.0257(13) Uani 1 1 d . U . . .
H44 H 0.806293 0.658721 0.230306 0.031 Uiso 1 1 calc R U . . .
C7 C 0.9390(3) 0.1527(6) 0.5626(3) 0.0224(12) Uani 1 1 d . U . . .
H7 H 0.969793 0.090393 0.551702 0.027 Uiso 1 1 calc R U . . .
C52 C 0.6866(3) 0.6851(6) 0.3727(3) 0.0212(13) Uani 1 1 d . U . . .
H52A H 0.728624 0.676865 0.405816 0.032 Uiso 1 1 calc R U . . .
H52B H 0.659352 0.763419 0.377154 0.032 Uiso 1 1 calc R U . . .
H52C H 0.702829 0.691266 0.336937 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh2 N4 1.990(4) . ?
Rh2 N3 1.979(5) . ?
Rh2 C49 2.172(5) . ?
Rh2 C54 2.175(5) . ?
Rh2 C46 2.179(5) . ?
Rh2 C48 2.176(5) . ?
Rh2 C47 2.186(5) . ?
Rh1 N2 1.982(5) . ?
Rh1 N1 1.985(4) . ?
Rh1 C19 2.183(6) . ?
Rh1 C23 2.174(6) . ?
Rh1 C20 2.181(6) . ?
Rh1 C21 2.175(6) . ?
Rh1 C22 2.184(6) . ?
N2 C2 1.373(7) . ?
N2 C11 1.421(7) . ?
N4 C31 1.356(7) . ?
N4 C32 1.426(7) . ?
N1 C10 1.412(6) . ?
N1 C1 1.381(6) . ?
N3 C30 1.354(7) . ?
N3 C29 1.418(7) . ?
C30 C31 1.429(7) . ?
C30 C40 1.409(7) . ?
C31 C38 1.413(7) . ?
C2 C1 1.427(7) . ?
C2 C3 1.405(7) . ?
C29 C41 1.406(7) . ?
C29 C45 1.387(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(8) . ?
C49 C54 1.419(7) . ?
C49 C46 1.447(7) . ?
C49 C50 1.488(8) . ?
C38 H38 0.9500 . ?
C38 C014 1.392(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.397(8) . ?
C10 C18 1.388(8) . ?
C10 C14 1.374(7) . ?
C32 C33 1.370(8) . ?
C32 C37 1.401(8) . ?
C6 H6 0.9500 . ?
C6 C1 1.389(7) . ?
C6 C5 1.376(8) . ?
C11 C12 1.400(8) . ?
C11 C9 1.392(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(8) . ?
C54 C48 1.446(7) . ?
C54 C55 1.490(8) . ?
C46 C47 1.438(7) . ?
C46 C51 1.479(7) . ?
C48 C47 1.432(7) . ?
C48 C53 1.469(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(8) . ?
C19 C23 1.428(8) . ?
C19 C20 1.431(8) . ?
C19 C24 1.497(8) . ?
C40 H40 0.9500 . ?
C40 C39 1.383(7) . ?
C47 C52 1.512(8) . ?
C23 C22 1.425(8) . ?
C23 C28 1.506(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.366(8) . ?
C4 C5 1.399(8) . ?
C20 C21 1.450(8) . ?
C20 C25 1.485(8) . ?
C21 C22 1.418(8) . ?
C21 C26 1.507(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(8) . ?
C16 C15 1.397(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(8) . ?
C8 C7 1.381(8) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C22 C27 1.497(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.354(9) . ?
C014 H014 0.9500 . ?
C014 C39 1.371(8) . ?
C39 H39 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.391(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C5 H5 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.385(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.386(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C7 1.381(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C35 H35 0.9500 . ?
C44 H44 0.9500 . ?
C7 H7 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Rh2 C49 116.62(19) . . ?
N4 Rh2 C54 108.02(19) . . ?
N4 Rh2 C46 149.86(19) . . ?
N4 Rh2 C48 129.30(19) . . ?
N4 Rh2 C47 167.09(19) . . ?
N3 Rh2 N4 78.26(18) . . ?
N3 Rh2 C49 149.52(19) . . ?
N3 Rh2 C54 166.81(19) . . ?
N3 Rh2 C46 116.04(19) . . ?
N3 Rh2 C48 128.30(19) . . ?
N3 Rh2 C47 106.97(19) . . ?
C49 Rh2 C54 38.11(19) . . ?
C49 Rh2 C46 38.85(19) . . ?
C49 Rh2 C48 64.63(19) . . ?
C49 Rh2 C47 64.8(2) . . ?
C54 Rh2 C46 64.3(2) . . ?
C54 Rh2 C48 38.84(19) . . ?
C54 Rh2 C47 64.5(2) . . ?
C46 Rh2 C47 38.48(19) . . ?
C48 Rh2 C46 64.38(19) . . ?
C48 Rh2 C47 38.34(19) . . ?
N2 Rh1 N1 78.83(18) . . ?
N2 Rh1 C19 107.9(2) . . ?
N2 Rh1 C23 128.6(2) . . ?
N2 Rh1 C20 116.9(2) . . ?
N2 Rh1 C21 150.7(2) . . ?
N2 Rh1 C22 166.2(2) . . ?
N1 Rh1 C19 167.06(19) . . ?
N1 Rh1 C23 129.0(2) . . ?
N1 Rh1 C20 148.52(19) . . ?
N1 Rh1 C21 115.35(19) . . ?
N1 Rh1 C22 107.1(2) . . ?
C19 Rh1 C22 63.9(2) . . ?
C23 Rh1 C19 38.3(2) . . ?
C23 Rh1 C20 64.4(2) . . ?
C23 Rh1 C21 63.9(2) . . ?
C23 Rh1 C22 38.2(2) . . ?
C20 Rh1 C19 38.3(2) . . ?
C20 Rh1 C22 64.4(2) . . ?
C21 Rh1 C19 64.1(2) . . ?
C21 Rh1 C20 38.9(2) . . ?
C21 Rh1 C22 38.0(2) . . ?
C2 N2 Rh1 117.0(4) . . ?
C2 N2 C11 118.2(4) . . ?
C11 N2 Rh1 124.8(4) . . ?
C31 N4 Rh2 117.0(3) . . ?
C31 N4 C32 118.5(4) . . ?
C32 N4 Rh2 124.2(3) . . ?
C10 N1 Rh1 123.6(3) . . ?
C1 N1 Rh1 117.2(3) . . ?
C1 N1 C10 118.9(4) . . ?
C30 N3 Rh2 117.7(4) . . ?
C30 N3 C29 118.9(5) . . ?
C29 N3 Rh2 123.1(3) . . ?
N3 C30 C31 113.2(5) . . ?
N3 C30 C40 127.2(5) . . ?
C40 C30 C31 119.6(5) . . ?
N4 C31 C30 113.6(5) . . ?
N4 C31 C38 128.1(5) . . ?
C38 C31 C30 118.3(5) . . ?
N2 C2 C1 114.0(5) . . ?
N2 C2 C3 127.5(5) . . ?
C3 C2 C1 118.5(5) . . ?
C41 C29 N3 119.5(5) . . ?
C45 C29 N3 120.5(5) . . ?
C45 C29 C41 120.0(5) . . ?
C29 C41 H41 120.3 . . ?
C42 C41 C29 119.3(5) . . ?
C42 C41 H41 120.3 . . ?
C54 C49 Rh2 71.0(3) . . ?
C54 C49 C46 107.9(5) . . ?
C54 C49 C50 127.3(5) . . ?
C46 C49 Rh2 70.8(3) . . ?
C46 C49 C50 124.8(5) . . ?
C50 C49 Rh2 126.1(4) . . ?
C31 C38 H38 120.1 . . ?
C014 C38 C31 119.8(5) . . ?
C014 C38 H38 120.1 . . ?
C29 C45 H45 120.1 . . ?
C29 C45 C44 119.9(5) . . ?
C44 C45 H45 120.1 . . ?
C18 C10 N1 119.3(5) . . ?
C14 C10 N1 120.4(5) . . ?
C14 C10 C18 120.2(5) . . ?
C33 C32 N4 120.5(5) . . ?
C33 C32 C37 119.4(5) . . ?
C37 C32 N4 120.1(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C1 119.8(5) . . ?
C12 C11 N2 120.0(5) . . ?
C9 C11 N2 120.9(5) . . ?
C9 C11 C12 119.0(5) . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(5) . . ?
C34 C33 H33 120.2 . . ?
C49 C54 Rh2 70.8(3) . . ?
C49 C54 C48 108.4(5) . . ?
C49 C54 C55 127.1(5) . . ?
C48 C54 Rh2 70.6(3) . . ?
C48 C54 C55 124.4(5) . . ?
C55 C54 Rh2 127.0(4) . . ?
C49 C46 Rh2 70.3(3) . . ?
C49 C46 C51 126.5(5) . . ?
C47 C46 Rh2 71.0(3) . . ?
C47 C46 C49 108.0(5) . . ?
C47 C46 C51 125.5(5) . . ?
C51 C46 Rh2 125.7(4) . . ?
N1 C1 C2 112.6(5) . . ?
N1 C1 C6 127.0(5) . . ?
C6 C1 C2 120.3(5) . . ?
C54 C48 Rh2 70.5(3) . . ?
C54 C48 C53 126.3(5) . . ?
C47 C48 Rh2 71.2(3) . . ?
C47 C48 C54 107.9(5) . . ?
C47 C48 C53 125.6(5) . . ?
C53 C48 Rh2 128.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.7 . . ?
C23 C19 Rh1 70.5(3) . . ?
C23 C19 C20 108.5(5) . . ?
C23 C19 C24 123.6(5) . . ?
C20 C19 Rh1 70.8(3) . . ?
C20 C19 C24 127.8(5) . . ?
C24 C19 Rh1 125.5(4) . . ?
C30 C40 H40 119.8 . . ?
C39 C40 C30 120.5(5) . . ?
C39 C40 H40 119.8 . . ?
C46 C47 Rh2 70.5(3) . . ?
C46 C47 C52 126.8(5) . . ?
C48 C47 Rh2 70.4(3) . . ?
C48 C47 C46 107.8(5) . . ?
C48 C47 C52 125.2(5) . . ?
C52 C47 Rh2 127.5(4) . . ?
C19 C23 Rh1 71.2(3) . . ?
C19 C23 C28 126.2(5) . . ?
C22 C23 Rh1 71.3(3) . . ?
C22 C23 C19 108.2(5) . . ?
C22 C23 C28 125.5(5) . . ?
C28 C23 Rh1 126.3(4) . . ?
C10 C18 H18 120.4 . . ?
C17 C18 C10 119.1(5) . . ?
C17 C18 H18 120.4 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
C19 C20 Rh1 71.0(3) . . ?
C19 C20 C21 106.7(5) . . ?
C19 C20 C25 127.0(5) . . ?
C21 C20 Rh1 70.3(3) . . ?
C21 C20 C25 126.2(5) . . ?
C25 C20 Rh1 125.5(4) . . ?
C20 C21 Rh1 70.8(3) . . ?
C20 C21 C26 124.5(5) . . ?
C22 C21 Rh1 71.4(3) . . ?
C22 C21 C20 108.5(5) . . ?
C22 C21 C26 126.9(5) . . ?
C26 C21 Rh1 126.8(4) . . ?
C17 C16 H16 119.9 . . ?
C17 C16 C15 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(6) . . ?
C11 C9 C8 120.2(6) . . ?
C11 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C23 C22 Rh1 70.5(3) . . ?
C23 C22 C27 126.8(5) . . ?
C21 C22 Rh1 70.7(3) . . ?
C21 C22 C23 108.1(5) . . ?
C21 C22 C27 125.0(5) . . ?
C27 C22 Rh1 127.2(4) . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.8(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C014 H014 119.1 . . ?
C39 C014 C38 121.8(5) . . ?
C39 C014 H014 119.1 . . ?
C40 C39 H39 120.0 . . ?
C014 C39 C40 120.0(5) . . ?
C014 C39 H39 120.0 . . ?
C10 C14 H14 119.6 . . ?
C10 C14 C15 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C37 C36 H36 118.8 . . ?
C37 C36 C35 122.4(6) . . ?
C35 C36 H36 118.8 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.0(6) . . ?
C16 C17 H17 119.5 . . ?
C16 C15 H15 120.7 . . ?
C14 C15 C16 118.7(6) . . ?
C14 C15 H15 120.7 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.6(6) . . ?
C35 C34 H34 119.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(6) . . ?
C44 C43 H43 119.7 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C13 H13 119.8 . . ?
C7 C13 C12 120.3(6) . . ?
C7 C13 H13 119.8 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C35 C34 117.2(6) . . ?
C36 C35 H35 121.4 . . ?
C34 C35 H35 121.4 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.5(6) . . ?
C43 C44 H44 120.2 . . ?
C8 C7 H7 119.9 . . ?
C13 C7 C8 120.2(6) . . ?
C13 C7 H7 119.9 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh2 N4 C31 C30 -2.0(6) . . . . ?
Rh2 N4 C31 C38 178.4(4) . . . . ?
Rh2 N4 C32 C33 78.5(6) . . . . ?
Rh2 N4 C32 C37 -100.4(5) . . . . ?
Rh2 N3 C30 C31 4.8(6) . . . . ?
Rh2 N3 C30 C40 -175.6(4) . . . . ?
Rh2 N3 C29 C41 97.7(5) . . . . ?
Rh2 N3 C29 C45 -82.0(6) . . . . ?
Rh2 C49 C54 C48 60.9(4) . . . . ?
Rh2 C49 C54 C55 -122.4(6) . . . . ?
Rh2 C49 C46 C47 -61.4(4) . . . . ?
Rh2 C49 C46 C51 120.4(5) . . . . ?
Rh2 C54 C48 C47 61.8(4) . . . . ?
Rh2 C54 C48 C53 -123.7(6) . . . . ?
Rh2 C46 C47 C48 -60.8(4) . . . . ?
Rh2 C46 C47 C52 122.8(6) . . . . ?
Rh2 C48 C47 C46 60.9(4) . . . . ?
Rh2 C48 C47 C52 -122.7(5) . . . . ?
Rh1 N2 C2 C1 -1.7(6) . . . . ?
Rh1 N2 C2 C3 177.4(4) . . . . ?
Rh1 N2 C11 C12 79.0(6) . . . . ?
Rh1 N2 C11 C9 -100.8(6) . . . . ?
Rh1 N1 C10 C18 -79.0(6) . . . . ?
Rh1 N1 C10 C14 97.9(5) . . . . ?
Rh1 N1 C1 C2 6.4(6) . . . . ?
Rh1 N1 C1 C6 -174.8(4) . . . . ?
Rh1 C19 C23 C22 62.1(4) . . . . ?
Rh1 C19 C23 C28 -121.7(6) . . . . ?
Rh1 C19 C20 C21 -61.6(4) . . . . ?
Rh1 C19 C20 C25 120.6(6) . . . . ?
Rh1 C23 C22 C21 61.0(4) . . . . ?
Rh1 C23 C22 C27 -122.4(6) . . . . ?
Rh1 C20 C21 C22 -61.8(4) . . . . ?
Rh1 C20 C21 C26 122.0(5) . . . . ?
Rh1 C21 C22 C23 -60.9(4) . . . . ?
Rh1 C21 C22 C27 122.4(6) . . . . ?
N2 C2 C1 N1 -3.0(7) . . . . ?
N2 C2 C1 C6 178.1(5) . . . . ?
N2 C2 C3 C4 -176.6(5) . . . . ?
N2 C11 C12 C13 -178.9(5) . . . . ?
N2 C11 C9 C8 177.6(5) . . . . ?
N4 C31 C38 C014 -177.8(5) . . . . ?
N4 C32 C33 C34 -178.3(5) . . . . ?
N4 C32 C37 C36 178.1(6) . . . . ?
N1 C10 C18 C17 174.9(5) . . . . ?
N1 C10 C14 C15 -175.8(5) . . . . ?
N3 C30 C31 N4 -1.8(7) . . . . ?
N3 C30 C31 C38 177.8(5) . . . . ?
N3 C30 C40 C39 179.3(5) . . . . ?
N3 C29 C41 C42 -177.4(5) . . . . ?
N3 C29 C45 C44 175.7(5) . . . . ?
C30 N3 C29 C41 -75.4(7) . . . . ?
C30 N3 C29 C45 104.9(6) . . . . ?
C30 C31 C38 C014 2.6(8) . . . . ?
C30 C40 C39 C014 3.2(8) . . . . ?
C31 N4 C32 C33 -107.2(6) . . . . ?
C31 N4 C32 C37 73.8(7) . . . . ?
C31 C30 C40 C39 -1.1(8) . . . . ?
C31 C38 C014 C39 -0.5(8) . . . . ?
C2 N2 C11 C12 -103.6(6) . . . . ?
C2 N2 C11 C9 76.6(7) . . . . ?
C29 N3 C30 C31 178.3(5) . . . . ?
C29 N3 C30 C40 -2.1(8) . . . . ?
C29 C41 C42 C43 0.8(9) . . . . ?
C29 C45 C44 C43 2.7(9) . . . . ?
C41 C29 C45 C44 -4.0(8) . . . . ?
C41 C42 C43 C44 -2.1(9) . . . . ?
C49 C54 C48 Rh2 -61.1(4) . . . . ?
C49 C54 C48 C47 0.7(6) . . . . ?
C49 C54 C48 C53 175.2(5) . . . . ?
C49 C46 C47 Rh2 60.9(4) . . . . ?
C49 C46 C47 C48 0.1(6) . . . . ?
C49 C46 C47 C52 -176.3(5) . . . . ?
C38 C014 C39 C40 -2.4(8) . . . . ?
C45 C29 C41 C42 2.3(8) . . . . ?
C10 N1 C1 C2 179.6(4) . . . . ?
C10 N1 C1 C6 -1.6(8) . . . . ?
C10 C18 C17 C16 0.6(9) . . . . ?
C10 C14 C15 C16 1.0(9) . . . . ?
C32 N4 C31 C30 -176.7(4) . . . . ?
C32 N4 C31 C38 3.8(8) . . . . ?
C32 C33 C34 C35 0.4(9) . . . . ?
C32 C37 C36 C35 -0.1(10) . . . . ?
C11 N2 C2 C1 -179.2(5) . . . . ?
C11 N2 C2 C3 -0.1(8) . . . . ?
C11 C12 C13 C7 -0.1(9) . . . . ?
C33 C32 C37 C36 -0.9(9) . . . . ?
C33 C34 C35 C36 -1.4(9) . . . . ?
C54 C49 C46 Rh2 61.7(4) . . . . ?
C54 C49 C46 C47 0.4(6) . . . . ?
C54 C49 C46 C51 -177.8(5) . . . . ?
C54 C48 C47 Rh2 -61.3(4) . . . . ?
C54 C48 C47 C46 -0.5(6) . . . . ?
C54 C48 C47 C52 176.0(5) . . . . ?
C46 C49 C54 Rh2 -61.6(4) . . . . ?
C46 C49 C54 C48 -0.7(6) . . . . ?
C46 C49 C54 C55 175.9(5) . . . . ?
C1 N1 C10 C18 108.4(6) . . . . ?
C1 N1 C10 C14 -74.7(6) . . . . ?
C1 C2 C3 C4 2.5(8) . . . . ?
C1 C6 C5 C4 2.0(8) . . . . ?
C12 C11 C9 C8 -2.2(8) . . . . ?
C12 C13 C7 C8 0.7(9) . . . . ?
C42 C43 C44 C45 0.4(9) . . . . ?
C19 C23 C22 Rh1 -62.1(4) . . . . ?
C19 C23 C22 C21 -1.1(7) . . . . ?
C19 C23 C22 C27 175.5(6) . . . . ?
C19 C20 C21 Rh1 62.0(4) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C19 C20 C21 C26 -176.0(5) . . . . ?
C40 C30 C31 N4 178.6(5) . . . . ?
C40 C30 C31 C38 -1.8(8) . . . . ?
C23 C19 C20 Rh1 60.7(4) . . . . ?
C23 C19 C20 C21 -0.9(6) . . . . ?
C23 C19 C20 C25 -178.8(5) . . . . ?
C18 C10 C14 C15 1.1(8) . . . . ?
C20 C19 C23 Rh1 -60.8(4) . . . . ?
C20 C19 C23 C22 1.3(7) . . . . ?
C20 C19 C23 C28 177.4(5) . . . . ?
C20 C21 C22 Rh1 61.4(4) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C20 C21 C22 C27 -176.2(6) . . . . ?
C9 C11 C12 C13 0.9(8) . . . . ?
C9 C8 C7 C13 -2.0(9) . . . . ?
C3 C2 C1 N1 177.8(5) . . . . ?
C3 C2 C1 C6 -1.1(8) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C37 C32 C33 C34 0.7(9) . . . . ?
C37 C36 C35 C34 1.2(10) . . . . ?
C14 C10 C18 C17 -2.0(8) . . . . ?
C26 C21 C22 Rh1 -122.5(6) . . . . ?
C26 C21 C22 C23 176.6(5) . . . . ?
C26 C21 C22 C27 -0.1(10) . . . . ?
C53 C48 C47 Rh2 124.1(6) . . . . ?
C53 C48 C47 C46 -175.0(5) . . . . ?
C53 C48 C47 C52 1.4(9) . . . . ?
C24 C19 C23 Rh1 120.3(5) . . . . ?
C24 C19 C23 C22 -177.6(5) . . . . ?
C24 C19 C23 C28 -1.4(9) . . . . ?
C24 C19 C20 Rh1 -120.5(6) . . . . ?
C24 C19 C20 C21 177.9(5) . . . . ?
C24 C19 C20 C25 0.1(10) . . . . ?
C50 C49 C54 Rh2 121.5(6) . . . . ?
C50 C49 C54 C48 -177.6(5) . . . . ?
C50 C49 C54 C55 -1.0(9) . . . . ?
C50 C49 C46 Rh2 -121.2(5) . . . . ?
C50 C49 C46 C47 177.4(5) . . . . ?
C50 C49 C46 C51 -0.8(9) . . . . ?
C17 C16 C15 C14 -2.4(9) . . . . ?
C15 C16 C17 C18 1.6(10) . . . . ?
C5 C6 C1 N1 -179.9(5) . . . . ?
C5 C6 C1 C2 -1.2(8) . . . . ?
C5 C4 C3 C2 -1.6(9) . . . . ?
C55 C54 C48 Rh2 122.2(5) . . . . ?
C55 C54 C48 C47 -176.0(5) . . . . ?
C55 C54 C48 C53 -1.5(9) . . . . ?
C51 C46 C47 Rh2 -120.9(5) . . . . ?
C51 C46 C47 C48 178.3(5) . . . . ?
C51 C46 C47 C52 1.9(9) . . . . ?
C25 C20 C21 Rh1 -120.1(6) . . . . ?
C25 C20 C21 C22 178.1(5) . . . . ?
C25 C20 C21 C26 1.9(9) . . . . ?
C28 C23 C22 Rh1 121.8(6) . . . . ?
C28 C23 C22 C21 -177.3(6) . . . . ?
C28 C23 C22 C27 -0.7(10) . . . . ?
C7 C8 C9 C11 2.8(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.196 -0.695 -0.219 1323.2 88.5 ?
2 0.198 0.212 0.309 0.2 0.0 ?
3 0.302 0.712 0.191 0.2 0.0 ?
4 0.698 0.288 0.809 0.2 0.0 ?
5 0.802 0.788 0.691 0.2 0.0 ?

_smtbx_masks_void_probe_radius   0.2
_smtbx_masks_void_truncation_radius 0.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sar243
_database_code_depnum_ccdc_archive 'CCDC 2177592'
loop_
_audit_author_name
_audit_author_address
'Simon Suhr'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-06-07 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 N3 Rh, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C32 H35 B2 F8 N4 Rh'
_chemical_formula_weight         752.17
_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'
B B 0.0013 0.0007 '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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.2373(6)
_cell_length_b                   12.7617(6)
_cell_length_c                   19.6601(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.687(2)
_cell_angle_gamma                90
_cell_volume                     3317.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10757
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      33.183
_cell_measurement_theta_min      1.540
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.8367
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark-red
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: aceotrnile, diethyl ether'
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.198
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            89550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.183
_diffrn_reflns_theta_min         1.540
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10757
_reflns_number_total             12669
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         12669
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+1.7530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F7A-F6A \\sim F7B-F8B
 with sigma of 0.04
 F2A-F1A \\sim F2B-F1B
 with sigma of 0.04
 F7A-B2 \\sim F7B-B2A
 with sigma of 0.04
 F7A-F5A \\sim F7B-F6B
 with sigma of 0.04
 F7A-F8A \\sim F7B-F5B
 with sigma of 0.04
 F6A-B2 \\sim F8B-B2A
 with sigma of 0.04
 F6A-F5A \\sim F8B-F6B
 with sigma of 0.04
 F6A-F8A \\sim F8B-F5B
 with sigma of 0.04
 F1A-B1 \\sim F1B-B1
 with sigma of 0.02
 B2-F5A \\sim B2A-F6B
 with sigma of 0.04
 B2-F8A \\sim B2A-F5B
 with sigma of 0.04
 F3A-B1 \\sim F3B-B1
 with sigma of 0.04
 F4A-B1 \\sim F4B-B1
 with sigma of 0.04
 F5A-F8A \\sim F6B-F5B
 with sigma of 0.04
 F2A-B1 \\sim F2B-B1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F8A) \\sim Ueq, Uanis(F8B) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F7B)
\\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6B) \\sim Ueq,
Uanis(F6A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.03
4. Others
 Sof(F6B)=Sof(F7B)=Sof(B2A)=Sof(F8B)=Sof(F5B)=1-FVAR(1)
 Sof(F7A)=Sof(F6A)=Sof(B2)=Sof(F5A)=Sof(F8A)=FVAR(1)
 Sof(F1B)=Sof(F3B)=Sof(F2B)=Sof(F4B)=1-FVAR(2)
 Sof(F3A)=Sof(F4A)=Sof(F2A)=Sof(F1A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H00D), C8(H00J), C6(H00L), C12(H00N), C4(H00P), C5(H00Q), C18(H00R),
 C9(H00S), C14(H00U), C11(H00W), C10(H00Z), C17(H012), C15(H013), C16(H017)
5.b Idealised Me refined as rotating group:
 C26(H00A,H00B,H00C), C25(H00E,H00F,H00G), C29(H00H,H00I,H00K), C27(H01A,H01B,
 H01C), C28(H01D,H01E,H01F), C33(H01J,H01K,H01L), C31(H01G,H01H,H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh01 Rh 0.76714(2) 0.29239(2) 0.60215(2) 0.01668(3) Uani 1 1 d . . . . .
F002 F 0.8719(10) 0.7604(8) 0.7598(11) 0.045(2) Uani 0.514(14) 1 d D . P A 1
N003 N 0.63876(8) 0.22050(8) 0.55749(5) 0.01897(18) Uani 1 1 d . . . . .
N004 N 0.82192(8) 0.21187(8) 0.51841(6) 0.02126(19) Uani 1 1 d . . . . .
F005 F 0.9353(7) 0.6062(8) 0.7159(5) 0.0497(14) Uani 0.514(14) 1 d D . P A 1
N006 N 0.79596(9) 0.15863(9) 0.65938(6) 0.0257(2) Uani 1 1 d . . . . .
N007 N 0.67761(12) -0.04821(12) 0.58454(8) 0.0417(3) Uani 1 1 d . . . . .
C008 C 0.65186(9) 0.16163(9) 0.50463(6) 0.0200(2) Uani 1 1 d . . . . .
C009 C 0.75709(9) 0.15442(9) 0.48341(6) 0.0206(2) Uani 1 1 d . . . . .
C00A C 0.80575(10) 0.45030(9) 0.57489(6) 0.0224(2) Uani 1 1 d . . . . .
C00B C 0.54045(9) 0.23121(10) 0.58375(7) 0.0220(2) Uani 1 1 d . . . . .
C00C C 0.87884(9) 0.41285(9) 0.62614(6) 0.0211(2) Uani 1 1 d . . . . .
C00D C 0.57476(10) 0.10165(10) 0.46791(7) 0.0253(2) Uani 1 1 d . . . . .
H00D H 0.506177 0.105922 0.479868 0.030 Uiso 1 1 calc R U . . .
C00E C 0.82590(9) 0.39075(9) 0.68602(6) 0.0210(2) Uani 1 1 d . . . . .
F00F F 0.8860(4) 0.6070(4) 0.8218(2) 0.0659(12) Uani 0.514(14) 1 d D . P A 1
C00G C 0.72048(9) 0.41207(9) 0.67226(7) 0.0219(2) Uani 1 1 d . . . . .
C00H C 0.92541(10) 0.21270(10) 0.49971(8) 0.0260(2) Uani 1 1 d . . . . .
C00I C 0.70920(10) 0.45202(9) 0.60409(7) 0.0233(2) Uani 1 1 d . . . . .
C00J C 0.52518(11) 0.19527(10) 0.64914(7) 0.0260(2) Uani 1 1 d . . . . .
H00J H 0.579368 0.165573 0.676049 0.031 Uiso 1 1 calc R U . . .
C00K C 0.81702(12) 0.08964(11) 0.69333(8) 0.0318(3) Uani 1 1 d . . . . .
C00L C 0.77989(11) 0.08321(10) 0.42933(7) 0.0260(2) Uani 1 1 d . . . . .
H00L H 0.847553 0.074904 0.416152 0.031 Uiso 1 1 calc R U . . .
C00M C 0.99033(10) 0.40965(12) 0.61869(8) 0.0283(3) Uani 1 1 d . . . . .
H00A H 1.020982 0.360307 0.651816 0.042 Uiso 1 1 calc R U . . .
H00B H 1.018764 0.479676 0.626847 0.042 Uiso 1 1 calc R U . . .
H00C H 1.004553 0.386847 0.572512 0.042 Uiso 1 1 calc R U . . .
C00N C 0.46297(11) 0.27814(12) 0.54457(8) 0.0308(3) Uani 1 1 d . . . . .
H00N H 0.474412 0.303256 0.500102 0.037 Uiso 1 1 calc R U . . .
C00O C 0.87194(11) 0.35181(11) 0.75192(7) 0.0278(3) Uani 1 1 d . . . . .
H00E H 0.823090 0.307517 0.774434 0.042 Uiso 1 1 calc R U . . .
H00F H 0.890364 0.411505 0.781300 0.042 Uiso 1 1 calc R U . . .
H00G H 0.932624 0.310795 0.743333 0.042 Uiso 1 1 calc R U . . .
C00P C 0.60142(11) 0.03965(11) 0.41653(7) 0.0293(3) Uani 1 1 d . . . . .
H00P H 0.550190 0.001643 0.391704 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.70449(12) 0.02859(11) 0.39768(7) 0.0293(3) Uani 1 1 d . . . . .
H00Q H 0.719721 -0.018328 0.362073 0.035 Uiso 1 1 calc R U . . .
C00R C 0.94949(13) 0.25386(14) 0.43712(9) 0.0366(3) Uani 1 1 d . . . . .
H00R H 0.898084 0.281363 0.406849 0.044 Uiso 1 1 calc R U . . .
C00S C 0.42910(12) 0.20348(12) 0.67460(9) 0.0335(3) Uani 1 1 d . . . . .
H00S H 0.416949 0.177031 0.718642 0.040 Uiso 1 1 calc R U . . .
C00T C 0.63932(11) 0.40773(12) 0.72231(8) 0.0307(3) Uani 1 1 d . . . . .
H00H H 0.573892 0.395841 0.698133 0.046 Uiso 1 1 calc R U . . .
H00I H 0.637418 0.474187 0.747195 0.046 Uiso 1 1 calc R U . . .
H00K H 0.653317 0.350313 0.754483 0.046 Uiso 1 1 calc R U . . .
C00U C 0.99950(11) 0.17445(13) 0.54521(9) 0.0350(3) Uani 1 1 d . . . . .
H00U H 0.982591 0.148611 0.588545 0.042 Uiso 1 1 calc R U . . .
C00V C 0.65172(12) -0.09482(14) 0.62909(9) 0.0378(3) Uani 1 1 d . . . . .
C00W C 0.36820(12) 0.28762(13) 0.57182(11) 0.0400(4) Uani 1 1 d . . . . .
H00W H 0.314653 0.320352 0.545912 0.048 Uiso 1 1 calc R U . . .
F00X F 0.7197(6) 0.3212(5) 0.3357(4) 0.112(3) Uani 0.529(8) 1 d D U P B 1
F00Y F 0.7707(2) 0.6197(3) 0.7366(4) 0.0508(14) Uani 0.514(14) 1 d D . P A 1
C00Z C 0.35126(12) 0.24994(14) 0.63612(10) 0.0402(4) Uani 1 1 d . . . . .
H00Z H 0.286041 0.255938 0.653948 0.048 Uiso 1 1 calc R U . . .
C010 C 0.82946(12) 0.48790(11) 0.50571(7) 0.0314(3) Uani 1 1 d . . . . .
H01A H 0.887046 0.448423 0.489416 0.047 Uiso 1 1 calc R U . . .
H01B H 0.846438 0.562614 0.507775 0.047 Uiso 1 1 calc R U . . .
H01C H 0.770501 0.477404 0.474424 0.047 Uiso 1 1 calc R U . . .
C011 C 0.61426(11) 0.49446(12) 0.57125(9) 0.0338(3) Uani 1 1 d . . . . .
H01D H 0.614030 0.482107 0.522043 0.051 Uiso 1 1 calc R U . . .
H01E H 0.610236 0.569914 0.579982 0.051 Uiso 1 1 calc R U . . .
H01F H 0.555976 0.459309 0.590085 0.051 Uiso 1 1 calc R U . . .
C012 C 1.04997(16) 0.25422(18) 0.41941(12) 0.0526(5) Uani 1 1 d . . . . .
H012 H 1.067610 0.282164 0.376780 0.063 Uiso 1 1 calc R U . . .
C013 C 1.09974(12) 0.17477(15) 0.52583(13) 0.0489(5) Uani 1 1 d . . . . .
H013 H 1.151498 0.147549 0.555942 0.059 Uiso 1 1 calc R U . . .
F014 F 0.6083(6) 0.3528(5) 0.4134(3) 0.124(3) Uani 0.529(8) 1 d D U P B 1
B015 B 0.6398(10) 0.3729(12) 0.3536(7) 0.043(3) Uani 0.529(8) 1 d D . P B 1
B016 B 0.86516(14) 0.65159(14) 0.75545(10) 0.0343(3) Uani 1 1 d D . . . .
C017 C 1.12410(14) 0.21403(16) 0.46372(14) 0.0555(6) Uani 1 1 d . . . . .
H017 H 1.192509 0.213531 0.451131 0.067 Uiso 1 1 calc R U . . .
C018 C 0.61976(17) -0.1537(2) 0.68795(14) 0.0678(7) Uani 1 1 d . . . . .
H01J H 0.557907 -0.192820 0.675458 0.102 Uiso 1 1 calc R U . . .
H01K H 0.606615 -0.105160 0.725110 0.102 Uiso 1 1 calc R U . . .
H01L H 0.673285 -0.202832 0.702808 0.102 Uiso 1 1 calc R U . . .
C019 C 0.84561(16) 0.00122(15) 0.73691(12) 0.0530(5) Uani 1 1 d . . . . .
H01G H 0.847447 -0.062743 0.709407 0.080 Uiso 1 1 calc R U . . .
H01H H 0.796001 -0.007052 0.771986 0.080 Uiso 1 1 calc R U . . .
H01I H 0.912613 0.013938 0.758661 0.080 Uiso 1 1 calc R U . . .
F01A F 0.6531(5) 0.4774(2) 0.3527(5) 0.117(3) Uani 0.529(8) 1 d D U P B 1
F01C F 0.5684(6) 0.3481(9) 0.3072(3) 0.179(4) Uani 0.529(8) 1 d D U P B 1
F01B F 0.6197(4) 0.4054(9) 0.4123(3) 0.146(4) Uani 0.471(8) 1 d D U P B 2
F1 F 0.7334(6) 0.3423(9) 0.3536(5) 0.127(4) Uani 0.471(8) 1 d D U P B 2
B0 B 0.6342(9) 0.3747(11) 0.3499(7) 0.032(3) Uani 0.471(8) 1 d D . P B 2
F0 F 0.5715(8) 0.2983(6) 0.3393(6) 0.182(4) Uani 0.471(8) 1 d D U P B 2
F01D F 0.6153(4) 0.4447(6) 0.3038(4) 0.114(3) Uani 0.471(8) 1 d D U P B 2
F00Z F 0.7906(4) 0.6428(5) 0.6998(6) 0.076(2) Uani 0.486(14) 1 d D . P A 2
F2 F 0.8714(12) 0.7549(9) 0.7695(12) 0.050(3) Uani 0.486(14) 1 d D . P A 2
F00G F 0.8363(10) 0.5972(3) 0.8063(5) 0.102(4) Uani 0.486(14) 1 d D . P A 2
F3 F 0.9539(7) 0.6218(9) 0.7289(6) 0.061(2) Uani 0.486(14) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh01 N003 2.0883(10) . ?
Rh01 N004 2.0986(11) . ?
Rh01 N006 2.0700(11) . ?
Rh01 C00A 2.1530(12) . ?
Rh01 C00C 2.1695(12) . ?
Rh01 C00E 2.1861(12) . ?
Rh01 C00G 2.1666(12) . ?
Rh01 C00I 2.1778(12) . ?
F002 B016 1.394(10) . ?
N003 C008 1.3005(16) . ?
N003 C00B 1.4289(16) . ?
N004 C009 1.3009(16) . ?
N004 C00H 1.4350(17) . ?
F005 B016 1.368(8) . ?
N006 C00K 1.1318(18) . ?
N007 C00V 1.125(2) . ?
C008 C009 1.4755(17) . ?
C008 C00D 1.4421(17) . ?
C009 C00L 1.4412(18) . ?
C00A C00C 1.4452(18) . ?
C00A C00I 1.4255(19) . ?
C00A C010 1.4895(19) . ?
C00B C00J 1.3886(19) . ?
C00B C00N 1.3892(19) . ?
C00C C00E 1.4260(17) . ?
C00C C00M 1.4905(18) . ?
C00D H00D 0.9500 . ?
C00D C00P 1.343(2) . ?
C00E C00G 1.4350(17) . ?
C00E C00O 1.4909(18) . ?
F00F B016 1.438(5) . ?
C00G C00I 1.4351(18) . ?
C00G C00T 1.4915(18) . ?
C00H C00R 1.389(2) . ?
C00H C00U 1.385(2) . ?
C00I C011 1.4878(19) . ?
C00J H00J 0.9500 . ?
C00J C00S 1.392(2) . ?
C00K C019 1.456(2) . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.3458(19) . ?
C00M H00A 0.9800 . ?
C00M H00B 0.9800 . ?
C00M H00C 0.9800 . ?
C00N H00N 0.9500 . ?
C00N C00W 1.392(2) . ?
C00O H00E 0.9800 . ?
C00O H00F 0.9800 . ?
C00O H00G 0.9800 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.437(2) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C012 1.391(2) . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.383(3) . ?
C00T H00H 0.9800 . ?
C00T H00I 0.9800 . ?
C00T H00K 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C013 1.398(2) . ?
C00V C018 1.459(3) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.381(3) . ?
F00X B015 1.309(13) . ?
F00Y B016 1.350(3) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H012 0.9500 . ?
C012 C017 1.380(4) . ?
C013 H013 0.9500 . ?
C013 C017 1.372(3) . ?
F014 B015 1.293(14) . ?
B015 F01A 1.346(15) . ?
B015 F01C 1.320(15) . ?
B016 F00Z 1.443(6) . ?
B016 F2 1.349(12) . ?
B016 F00G 1.290(5) . ?
B016 F3 1.361(10) . ?
C017 H017 0.9500 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
F01B B0 1.309(12) . ?
F1 B0 1.376(13) . ?
B0 F0 1.291(15) . ?
B0 F01D 1.290(15) . ?

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
N003 Rh01 N004 76.07(4) . . ?
N003 Rh01 C00A 120.30(4) . . ?
N003 Rh01 C00C 159.33(4) . . ?
N003 Rh01 C00E 145.40(4) . . ?
N003 Rh01 C00G 109.06(4) . . ?
N003 Rh01 C00I 97.93(4) . . ?
N004 Rh01 C00A 99.68(5) . . ?
N004 Rh01 C00C 105.10(4) . . ?
N004 Rh01 C00E 138.51(4) . . ?
N004 Rh01 C00G 164.48(5) . . ?
N004 Rh01 C00I 127.35(5) . . ?
N006 Rh01 N003 89.53(4) . . ?
N006 Rh01 N004 87.76(4) . . ?
N006 Rh01 C00A 150.15(5) . . ?
N006 Rh01 C00C 111.09(5) . . ?
N006 Rh01 C00E 90.78(4) . . ?
N006 Rh01 C00G 106.64(5) . . ?
N006 Rh01 C00I 144.88(5) . . ?
C00A Rh01 C00C 39.06(5) . . ?
C00A Rh01 C00E 64.54(5) . . ?
C00A Rh01 C00G 64.95(5) . . ?
C00A Rh01 C00I 38.43(5) . . ?
C00C Rh01 C00E 38.22(5) . . ?
C00C Rh01 C00I 64.55(5) . . ?
C00G Rh01 C00C 64.77(5) . . ?
C00G Rh01 C00E 38.50(5) . . ?
C00G Rh01 C00I 38.58(5) . . ?
C00I Rh01 C00E 64.07(5) . . ?
C008 N003 Rh01 116.96(8) . . ?
C008 N003 C00B 120.12(10) . . ?
C00B N003 Rh01 122.89(8) . . ?
C009 N004 Rh01 116.57(9) . . ?
C009 N004 C00H 118.86(11) . . ?
C00H N004 Rh01 124.51(8) . . ?
C00K N006 Rh01 174.91(11) . . ?
N003 C008 C009 115.15(10) . . ?
N003 C008 C00D 126.08(12) . . ?
C00D C008 C009 118.73(11) . . ?
N004 C009 C008 115.05(11) . . ?
N004 C009 C00L 126.14(12) . . ?
C00L C009 C008 118.75(11) . . ?
C00C C00A Rh01 71.08(7) . . ?
C00C C00A C010 125.48(12) . . ?
C00I C00A Rh01 71.73(7) . . ?
C00I C00A C00C 107.93(11) . . ?
C00I C00A C010 126.45(12) . . ?
C010 C00A Rh01 126.26(9) . . ?
C00J C00B N003 118.52(11) . . ?
C00J C00B C00N 121.33(13) . . ?
C00N C00B N003 120.14(12) . . ?
C00A C00C Rh01 69.85(7) . . ?
C00A C00C C00M 125.04(12) . . ?
C00E C00C Rh01 71.52(7) . . ?
C00E C00C C00A 107.59(11) . . ?
C00E C00C C00M 127.07(12) . . ?
C00M C00C Rh01 128.83(9) . . ?
C008 C00D H00D 120.5 . . ?
C00P C00D C008 118.97(13) . . ?
C00P C00D H00D 120.5 . . ?
C00C C00E Rh01 70.26(7) . . ?
C00C C00E C00G 108.54(11) . . ?
C00C C00E C00O 125.92(12) . . ?
C00G C00E Rh01 70.01(7) . . ?
C00G C00E C00O 125.54(12) . . ?
C00O C00E Rh01 125.48(9) . . ?
C00E C00G Rh01 71.49(7) . . ?
C00E C00G C00T 126.35(12) . . ?
C00I C00G Rh01 71.13(7) . . ?
C00I C00G C00E 107.52(11) . . ?
C00I C00G C00T 125.64(12) . . ?
C00T C00G Rh01 128.99(9) . . ?
C00R C00H N004 119.44(13) . . ?
C00U C00H N004 119.17(13) . . ?
C00U C00H C00R 121.38(14) . . ?
C00A C00I Rh01 69.84(7) . . ?
C00A C00I C00G 108.34(11) . . ?
C00A C00I C011 125.86(13) . . ?
C00G C00I Rh01 70.29(7) . . ?
C00G C00I C011 125.69(13) . . ?
C011 C00I Rh01 128.60(9) . . ?
C00B C00J H00J 120.6 . . ?
C00B C00J C00S 118.89(14) . . ?
C00S C00J H00J 120.6 . . ?
N006 C00K C019 179.20(19) . . ?
C009 C00L H00L 120.3 . . ?
C00Q C00L C009 119.43(13) . . ?
C00Q C00L H00L 120.3 . . ?
C00C C00M H00A 109.5 . . ?
C00C C00M H00B 109.5 . . ?
C00C C00M H00C 109.5 . . ?
H00A C00M H00B 109.5 . . ?
H00A C00M H00C 109.5 . . ?
H00B C00M H00C 109.5 . . ?
C00B C00N H00N 120.7 . . ?
C00B C00N C00W 118.64(15) . . ?
C00W C00N H00N 120.7 . . ?
C00E C00O H00E 109.5 . . ?
C00E C00O H00F 109.5 . . ?
C00E C00O H00G 109.5 . . ?
H00E C00O H00F 109.5 . . ?
H00E C00O H00G 109.5 . . ?
H00F C00O H00G 109.5 . . ?
C00D C00P H00P 118.7 . . ?
C00D C00P C00Q 122.53(12) . . ?
C00Q C00P H00P 118.7 . . ?
C00L C00Q C00P 121.48(13) . . ?
C00L C00Q H00Q 119.3 . . ?
C00P C00Q H00Q 119.3 . . ?
C00H C00R H00R 120.5 . . ?
C00H C00R C012 119.02(18) . . ?
C012 C00R H00R 120.5 . . ?
C00J C00S H00S 119.8 . . ?
C00Z C00S C00J 120.34(15) . . ?
C00Z C00S H00S 119.8 . . ?
C00G C00T H00H 109.5 . . ?
C00G C00T H00I 109.5 . . ?
C00G C00T H00K 109.5 . . ?
H00H C00T H00I 109.5 . . ?
H00H C00T H00K 109.5 . . ?
H00I C00T H00K 109.5 . . ?
C00H C00U H00U 120.8 . . ?
C00H C00U C013 118.39(18) . . ?
C013 C00U H00U 120.8 . . ?
N007 C00V C018 178.6(2) . . ?
C00N C00W H00W 119.7 . . ?
C00Z C00W C00N 120.66(16) . . ?
C00Z C00W H00W 119.7 . . ?
C00S C00Z H00Z 120.0 . . ?
C00W C00Z C00S 120.10(14) . . ?
C00W C00Z H00Z 120.0 . . ?
C00A C010 H01A 109.5 . . ?
C00A C010 H01B 109.5 . . ?
C00A C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00I C011 H01D 109.5 . . ?
C00I C011 H01E 109.5 . . ?
C00I C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00R C012 H012 120.0 . . ?
C017 C012 C00R 120.05(19) . . ?
C017 C012 H012 120.0 . . ?
C00U C013 H013 119.7 . . ?
C017 C013 C00U 120.62(19) . . ?
C017 C013 H013 119.7 . . ?
F00X B015 F01A 112.8(11) . . ?
F00X B015 F01C 104.8(11) . . ?
F014 B015 F00X 116.3(12) . . ?
F014 B015 F01A 104.8(10) . . ?
F014 B015 F01C 109.3(12) . . ?
F01C B015 F01A 108.6(11) . . ?
F002 B016 F00F 109.2(9) . . ?
F005 B016 F002 114.4(8) . . ?
F005 B016 F00F 104.0(6) . . ?
F00Y B016 F002 111.9(6) . . ?
F00Y B016 F005 111.2(4) . . ?
F00Y B016 F00F 105.4(3) . . ?
F2 B016 F00Z 105.3(9) . . ?
F2 B016 F3 107.8(9) . . ?
F00G B016 F00Z 109.2(4) . . ?
F00G B016 F2 112.6(10) . . ?
F00G B016 F3 116.1(7) . . ?
F3 B016 F00Z 105.0(5) . . ?
C012 C017 H017 119.7 . . ?
C013 C017 C012 120.51(16) . . ?
C013 C017 H017 119.7 . . ?
C00V C018 H01J 109.5 . . ?
C00V C018 H01K 109.5 . . ?
C00V C018 H01L 109.5 . . ?
H01J C018 H01K 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C00K C019 H01G 109.5 . . ?
C00K C019 H01H 109.5 . . ?
C00K C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
F01B B0 F1 102.9(11) . . ?
F0 B0 F01B 104.9(10) . . ?
F0 B0 F1 112.7(11) . . ?
F01D B0 F01B 114.8(10) . . ?
F01D B0 F1 113.4(10) . . ?
F01D B0 F0 107.9(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh01 N003 C008 C009 -0.24(13) . . . . ?
Rh01 N003 C008 C00D 177.32(10) . . . . ?
Rh01 N003 C00B C00J -61.46(14) . . . . ?
Rh01 N003 C00B C00N 117.58(12) . . . . ?
Rh01 N004 C009 C008 4.96(14) . . . . ?
Rh01 N004 C009 C00L -172.21(10) . . . . ?
Rh01 N004 C00H C00R -117.70(13) . . . . ?
Rh01 N004 C00H C00U 60.89(16) . . . . ?
Rh01 C00A C00C C00E -61.94(8) . . . . ?
Rh01 C00A C00C C00M 123.95(12) . . . . ?
Rh01 C00A C00I C00G 59.99(8) . . . . ?
Rh01 C00A C00I C011 -123.69(13) . . . . ?
Rh01 C00C C00E C00G -59.78(8) . . . . ?
Rh01 C00C C00E C00O 120.10(13) . . . . ?
Rh01 C00E C00G C00I -62.40(8) . . . . ?
Rh01 C00E C00G C00T 125.27(13) . . . . ?
Rh01 C00G C00I C00A -59.71(8) . . . . ?
Rh01 C00G C00I C011 123.96(13) . . . . ?
N003 C008 C009 N004 -3.13(16) . . . . ?
N003 C008 C009 C00L 174.26(11) . . . . ?
N003 C008 C00D C00P -176.17(13) . . . . ?
N003 C00B C00J C00S -178.72(11) . . . . ?
N003 C00B C00N C00W -179.79(13) . . . . ?
N004 C009 C00L C00Q 179.87(13) . . . . ?
N004 C00H C00R C012 -179.93(15) . . . . ?
N004 C00H C00U C013 179.28(14) . . . . ?
C008 N003 C00B C00J 116.57(13) . . . . ?
C008 N003 C00B C00N -64.39(16) . . . . ?
C008 C009 C00L C00Q 2.80(19) . . . . ?
C008 C00D C00P C00Q 1.6(2) . . . . ?
C009 N004 C00H C00R 65.22(17) . . . . ?
C009 N004 C00H C00U -116.18(15) . . . . ?
C009 C008 C00D C00P 1.31(18) . . . . ?
C009 C00L C00Q C00P 0.0(2) . . . . ?
C00A C00C C00E Rh01 60.86(8) . . . . ?
C00A C00C C00E C00G 1.09(13) . . . . ?
C00A C00C C00E C00O -179.04(12) . . . . ?
C00B N003 C008 C009 -178.39(10) . . . . ?
C00B N003 C008 C00D -0.82(18) . . . . ?
C00B C00J C00S C00Z -2.2(2) . . . . ?
C00B C00N C00W C00Z -0.8(2) . . . . ?
C00C C00A C00I Rh01 -62.25(8) . . . . ?
C00C C00A C00I C00G -2.26(13) . . . . ?
C00C C00A C00I C011 174.06(12) . . . . ?
C00C C00E C00G Rh01 59.93(8) . . . . ?
C00C C00E C00G C00I -2.47(13) . . . . ?
C00C C00E C00G C00T -174.81(12) . . . . ?
C00D C008 C009 N004 179.11(11) . . . . ?
C00D C008 C009 C00L -3.50(17) . . . . ?
C00D C00P C00Q C00L -2.4(2) . . . . ?
C00E C00G C00I Rh01 62.63(8) . . . . ?
C00E C00G C00I C00A 2.92(13) . . . . ?
C00E C00G C00I C011 -173.41(12) . . . . ?
C00H N004 C009 C008 -177.74(11) . . . . ?
C00H N004 C009 C00L 5.10(19) . . . . ?
C00H C00R C012 C017 0.0(3) . . . . ?
C00H C00U C013 C017 1.3(3) . . . . ?
C00I C00A C00C Rh01 62.66(8) . . . . ?
C00I C00A C00C C00E 0.73(13) . . . . ?
C00I C00A C00C C00M -173.39(12) . . . . ?
C00J C00B C00N C00W -0.8(2) . . . . ?
C00J C00S C00Z C00W 0.6(2) . . . . ?
C00M C00C C00E Rh01 -125.18(13) . . . . ?
C00M C00C C00E C00G 175.05(12) . . . . ?
C00M C00C C00E C00O -5.1(2) . . . . ?
C00N C00B C00J C00S 2.3(2) . . . . ?
C00N C00W C00Z C00S 0.9(3) . . . . ?
C00O C00E C00G Rh01 -119.95(12) . . . . ?
C00O C00E C00G C00I 177.65(12) . . . . ?
C00O C00E C00G C00T 5.3(2) . . . . ?
C00R C00H C00U C013 -2.1(2) . . . . ?
C00R C012 C017 C013 -0.9(3) . . . . ?
C00T C00G C00I Rh01 -124.97(13) . . . . ?
C00T C00G C00I C00A 175.33(12) . . . . ?
C00T C00G C00I C011 -1.0(2) . . . . ?
C00U C00H C00R C012 1.5(2) . . . . ?
C00U C013 C017 C012 0.2(3) . . . . ?
C010 C00A C00C Rh01 -121.57(13) . . . . ?
C010 C00A C00C C00E 176.49(12) . . . . ?
C010 C00A C00C C00M 2.4(2) . . . . ?
C010 C00A C00I Rh01 122.04(13) . . . . ?
C010 C00A C00I C00G -177.97(12) . . . . ?
C010 C00A C00I C011 -1.7(2) . . . . ?

_olex2_submission_original_sample_id sar243
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sar211_a
_database_code_depnum_ccdc_archive 'CCDC 2174926'
loop_
_audit_author_name
_audit_author_address
Julia
;ICIQ, Institut Catala Investigacio Quimica, Tarragona
Spain
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H65 Co N2 O5 Rh S2'
_chemical_formula_weight         903.92

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   11.7284(5)
_cell_length_b                   16.4573(7)
_cell_length_c                   12.1115(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.811(2)
_cell_angle_gamma                90
_cell_volume                     2138.75(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    12193
_cell_measurement_theta_min      1.838
_cell_measurement_theta_max      30.499

_exptl_crystal_description       prism
_exptl_crystal_colour            dark-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             950
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.661
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.252
_exptl_absorpt_coefficient_mu    0.915
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_process_details   'APEX2 (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57767
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13015
_reflns_number_gt                12193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.997

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+0.6550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.439(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13015
_refine_ls_number_parameters     594
_refine_ls_number_restraints     501
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.032
_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
Rh01 Rh 0.18308(2) 0.55549(2) 0.51681(2) 0.01490(4) Uani 1 1 d . . . . .
C1 C 0.6492(3) 0.50449(19) 0.2260(3) 0.0200(6) Uani 1 1 d . . . . .
Co02 Co 0.48467(3) 0.55152(3) 0.10693(2) 0.01546(6) Uani 1 1 d . . . . .
C2 C 0.6532(3) 0.5905(2) 0.2307(3) 0.0192(6) Uani 1 1 d . . . . .
S003 S 0.31499(8) 0.37574(4) 0.60452(7) 0.02171(16) Uani 1 1 d . . . . .
C3 C 0.6331(3) 0.6202(2) 0.1132(4) 0.0253(7) Uani 1 1 d . . . . .
C4 C 0.6350(4) 0.7074(2) 0.0793(4) 0.0392(9) Uani 1 1 d . . . . .
H4A H 0.720126 0.722910 0.092274 0.059 Uiso 1 1 calc R U . . .
H4B H 0.606254 0.741553 0.129242 0.059 Uiso 1 1 calc R U . . .
H4C H 0.579794 0.714857 -0.005977 0.059 Uiso 1 1 calc R U . . .
O5 O 0.0208(4) 0.3452(3) 0.0158(3) 0.0706(11) Uani 1 1 d . . . . .
O006 O 0.4606(2) 0.74687(14) 0.7185(2) 0.0335(6) Uani 1 1 d . . . . .
C6 C 0.0070(3) 0.6033(2) 0.5169(4) 0.0250(7) Uani 1 1 d . . . . .
O007 O 0.1960(2) 0.36089(14) 0.6076(3) 0.0327(6) Uani 1 1 d . . . . .
C7 C 0.0223(3) 0.6325(2) 0.4117(3) 0.0275(8) Uani 1 1 d . . . . .
C8 C 0.0160(4) 0.7194(3) 0.3744(4) 0.0409(10) Uani 1 1 d . . . . .
H8A H -0.071390 0.736351 0.335352 0.061 Uiso 1 1 calc R U . . .
H8B H 0.055832 0.725635 0.317686 0.061 Uiso 1 1 calc R U . . .
H8C H 0.059374 0.753257 0.445722 0.061 Uiso 1 1 calc R U . . .
C64 C 0.3127(3) 0.3263(2) 0.4727(3) 0.0280(7) Uani 1 1 d . . . . .
H64A H 0.389132 0.339444 0.461993 0.042 Uiso 1 1 calc R U . . .
H64B H 0.240230 0.344838 0.402049 0.042 Uiso 1 1 calc R U . . .
H64C H 0.307535 0.267361 0.481469 0.042 Uiso 1 1 calc R U . . .
O63 O 0.4219(2) 0.34435(13) 0.7057(2) 0.0325(5) Uani 1 1 d . . . . .
C62 C 0.3450(4) 0.7728(2) 0.4897(3) 0.0315(8) Uani 1 1 d . . . . .
H62A H 0.270060 0.757191 0.419329 0.047 Uiso 1 1 calc R U . . .
H62B H 0.419199 0.757265 0.476516 0.047 Uiso 1 1 calc R U . . .
H62C H 0.345052 0.831774 0.501320 0.047 Uiso 1 1 calc R U . . .
O61 O 0.2328(2) 0.74490(13) 0.6299(2) 0.0282(5) Uani 1 1 d . . . . .
C9 C -0.0258(4) 0.4630(2) 0.5962(4) 0.0331(8) Uani 1 1 d . . . . .
H9A H -0.114493 0.465584 0.580410 0.050 Uiso 1 1 calc R U . . .
H9B H 0.023990 0.480391 0.679295 0.050 Uiso 1 1 calc R U . . .
H9C H -0.003587 0.407093 0.585193 0.050 Uiso 1 1 calc R U . . .
C00H C 0.4552(3) 0.58739(18) 0.6059(3) 0.0158(5) Uani 1 1 d . . . . .
C00J C 0.6669(3) 0.4488(2) 0.3293(3) 0.0291(7) Uani 1 1 d . . . . .
H00A H 0.754637 0.432785 0.368454 0.044 Uiso 1 1 calc R U . . .
H00B H 0.614993 0.400350 0.299335 0.044 Uiso 1 1 calc R U . . .
H00C H 0.642496 0.476943 0.387766 0.044 Uiso 1 1 calc R U . . .
C00M C 0.5533(3) 0.45662(19) 0.6194(3) 0.0221(6) Uani 1 1 d . . . . .
H00M H 0.549407 0.398963 0.619267 0.026 Uiso 1 1 calc R U . . .
C00N C 0.5687(3) 0.62412(19) 0.6216(3) 0.0251(6) Uani 1 1 d . . . . .
H00N H 0.574962 0.681692 0.622882 0.030 Uiso 1 1 calc R U . . .
C00O C 0.6165(2) 0.5519(3) 0.03608(19) 0.0290(5) Uani 1 1 d . . . . .
C00R C 0.6795(3) 0.6415(2) 0.3394(3) 0.0276(7) Uani 1 1 d . . . . .
H00D H 0.639184 0.694536 0.315022 0.041 Uiso 1 1 calc R U . . .
H00E H 0.769652 0.648961 0.382266 0.041 Uiso 1 1 calc R U . . .
H00F H 0.646821 0.614517 0.392781 0.041 Uiso 1 1 calc R U . . .
C00U C 0.5972(3) 0.5552(5) -0.0940(2) 0.0538(9) Uani 1 1 d . . . . .
H00G H 0.677719 0.562690 -0.099369 0.081 Uiso 1 1 calc R U . . .
H00H H 0.542076 0.600714 -0.133735 0.081 Uiso 1 1 calc R U . . .
H00I H 0.559253 0.504253 -0.133913 0.081 Uiso 1 1 calc R U . . .
C00W C 0.6714(3) 0.5775(2) 0.6354(3) 0.0307(8) Uani 1 1 d . . . . .
H00W H 0.747363 0.603196 0.644862 0.037 Uiso 1 1 calc R U . . .
C00X C 0.0117(3) 0.5669(4) 0.2124(2) 0.0493(12) Uani 1 1 d . . . . .
H00J H -0.074320 0.575163 0.154103 0.074 Uiso 1 1 calc R U . . .
H00K H 0.043492 0.515672 0.194625 0.074 Uiso 1 1 calc R U . . .
H00L H 0.063723 0.611965 0.206756 0.074 Uiso 1 1 calc R U . . .
C00Y C 0.0152(2) 0.5637(3) 0.3358(2) 0.0329(7) Uani 1 1 d . . . . .
C00Z C 0.6644(3) 0.4944(2) 0.6354(3) 0.0304(7) Uani 1 1 d . . . . .
H00Z H 0.735890 0.462687 0.646503 0.037 Uiso 1 1 calc R U . . .
C010 C -0.0083(3) 0.6559(2) 0.6117(4) 0.0292(8) Uani 1 1 d . . . . .
H01A H -0.086773 0.686143 0.575756 0.044 Uiso 1 1 calc R U . . .
H01B H 0.061436 0.694249 0.643541 0.044 Uiso 1 1 calc R U . . .
H01C H -0.009478 0.621681 0.677370 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4466(3) 0.50180(16) 0.6033(3) 0.0156(5) Uani 1 1 d . . . . .
N11 N 0.3288(3) 0.47049(15) 0.5840(3) 0.0159(5) Uani 1 1 d . . . . .
C013 C 0.6217(4) 0.3941(3) 0.0627(4) 0.0477(11) Uani 1 1 d . . . . .
H01D H 0.561918 0.390227 -0.021609 0.072 Uiso 1 1 calc R U . . .
H01E H 0.595429 0.358207 0.112673 0.072 Uiso 1 1 calc R U . . .
H01F H 0.704454 0.377790 0.069148 0.072 Uiso 1 1 calc R U . . .
S13 S 0.34630(8) 0.72291(4) 0.61929(7) 0.02193(16) Uani 1 1 d . . . . .
N12 N 0.3434(3) 0.62770(15) 0.5912(3) 0.0178(5) Uani 1 1 d . . . . .
C014 C 0.0106(3) 0.4932(2) 0.4000(4) 0.0287(9) Uani 1 1 d . . . . .
C015 C 0.6265(4) 0.4799(2) 0.1054(3) 0.0263(7) Uani 1 1 d . . . . .
C016 C 0.0252(7) 0.2609(5) 0.0075(7) 0.105(3) Uani 1 1 d . U . . .
H01G H 0.060420 0.246026 -0.051575 0.125 Uiso 1 1 calc R U . . .
H01H H -0.060158 0.238318 -0.021218 0.125 Uiso 1 1 calc R U . . .
C16 C -0.0056(4) 0.4086(3) 0.3503(4) 0.0417(10) Uani 1 1 d . . . . .
H16A H -0.094309 0.398192 0.302384 0.063 Uiso 1 1 calc R U . . .
H16B H 0.026245 0.369629 0.416937 0.063 Uiso 1 1 calc R U . . .
H16C H 0.040518 0.402792 0.298950 0.063 Uiso 1 1 calc R U . . .
C017 C -0.0463(7) 0.3860(5) -0.0978(6) 0.102(2) Uani 1 1 d . . . . .
H01I H -0.011205 0.370131 -0.156545 0.122 Uiso 1 1 calc R U . . .
H01J H -0.135038 0.369630 -0.130808 0.122 Uiso 1 1 calc R U . . .
C019 C -0.0001(3) 0.5179(2) 0.5105(3) 0.0255(7) Uani 1 1 d . . . . .
C01A C 0.1016(10) 0.2266(5) 0.1243(7) 0.132(4) Uani 1 1 d . U . . .
H01K H 0.115352 0.168717 0.115219 0.199 Uiso 1 1 calc R U . . .
H01L H 0.059117 0.233111 0.178796 0.199 Uiso 1 1 calc R U . . .
H01M H 0.181962 0.254849 0.157961 0.199 Uiso 1 1 calc R U . . .
C01C C -0.0365(6) 0.4726(4) -0.0802(4) 0.0868(19) Uani 1 1 d . U . . .
H01N H -0.076052 0.499970 -0.158366 0.130 Uiso 1 1 calc R U . . .
H01O H 0.051534 0.488115 -0.041979 0.130 Uiso 1 1 calc R U . . .
H01P H -0.078490 0.488726 -0.028090 0.130 Uiso 1 1 calc R U . . .
C50 C 0.3435(12) 0.6236(6) 0.1104(9) 0.025(2) Uani 0.509(6) 1 d D U P A 1
C51 C 0.3173(15) 0.5994(7) -0.0094(11) 0.026(3) Uani 0.509(6) 1 d D U P A 1
C52 C 0.3116(10) 0.5133(6) -0.0147(8) 0.023(2) Uani 0.509(6) 1 d D U P A 1
C53 C 0.3324(8) 0.4840(5) 0.1025(8) 0.0229(19) Uani 0.509(6) 1 d D U P A 1
C54 C 0.3525(7) 0.5524(6) 0.1800(6) 0.0247(15) Uani 0.509(6) 1 d D U P A 1
C56 C 0.3519(9) 0.7094(6) 0.1564(12) 0.059(3) Uani 0.509(6) 1 d D U P A 1
H56A H 0.275345 0.722890 0.166727 0.088 Uiso 0.509(6) 1 calc R U P A 1
H56B H 0.362193 0.746910 0.098337 0.088 Uiso 0.509(6) 1 calc R U P A 1
H56C H 0.423490 0.714136 0.234225 0.088 Uiso 0.509(6) 1 calc R U P A 1
C57 C 0.2946(9) 0.6563(7) -0.1128(9) 0.053(3) Uani 0.509(6) 1 d D U P A 1
H57A H 0.214661 0.684030 -0.133567 0.079 Uiso 0.509(6) 1 calc R U P A 1
H57B H 0.292707 0.625522 -0.182791 0.079 Uiso 0.509(6) 1 calc R U P A 1
H57C H 0.361739 0.696672 -0.089681 0.079 Uiso 0.509(6) 1 calc R U P A 1
C58 C 0.2862(10) 0.4636(7) -0.1259(8) 0.054(3) Uani 0.509(6) 1 d D U P A 1
H58A H 0.196632 0.452639 -0.166368 0.081 Uiso 0.509(6) 1 calc R U P A 1
H58B H 0.331672 0.412050 -0.103371 0.081 Uiso 0.509(6) 1 calc R U P A 1
H58C H 0.313696 0.493536 -0.180726 0.081 Uiso 0.509(6) 1 calc R U P A 1
C59 C 0.3325(9) 0.3970(5) 0.1362(12) 0.058(3) Uani 0.509(6) 1 d D U P A 1
H59A H 0.246586 0.378800 0.114248 0.088 Uiso 0.509(6) 1 calc R U P A 1
H59B H 0.379835 0.390854 0.223393 0.088 Uiso 0.509(6) 1 calc R U P A 1
H59C H 0.371231 0.364219 0.093178 0.088 Uiso 0.509(6) 1 calc R U P A 1
C60 C 0.3760(5) 0.5499(11) 0.3106(5) 0.064(3) Uani 0.509(6) 1 d D U P A 1
H60A H 0.297992 0.560352 0.319764 0.096 Uiso 0.509(6) 1 calc R U P A 1
H60B H 0.437441 0.591542 0.354280 0.096 Uiso 0.509(6) 1 calc R U P A 1
H60C H 0.407994 0.496217 0.343611 0.096 Uiso 0.509(6) 1 calc R U P A 1
C50B C 0.3293(16) 0.6179(9) 0.0272(10) 0.031(3) Uani 0.491(6) 1 d D U P A 2
C51B C 0.3186(10) 0.5436(6) -0.0336(9) 0.028(2) Uani 0.491(6) 1 d D U P A 2
C52B C 0.3328(10) 0.4808(6) 0.0491(9) 0.031(2) Uani 0.491(6) 1 d D U P A 2
C53B C 0.3508(10) 0.5149(7) 0.1602(9) 0.031(2) Uani 0.491(6) 1 d D U P A 2
C54B C 0.3507(12) 0.6000(6) 0.1490(10) 0.032(3) Uani 0.491(6) 1 d D U P A 2
C56B C 0.3143(10) 0.7008(6) -0.0285(14) 0.072(4) Uani 0.491(6) 1 d D U P A 2
H56D H 0.228957 0.720027 -0.049793 0.108 Uiso 0.491(6) 1 calc R U P A 2
H56E H 0.331170 0.698073 -0.101315 0.108 Uiso 0.491(6) 1 calc R U P A 2
H56F H 0.373104 0.738502 0.029365 0.108 Uiso 0.491(6) 1 calc R U P A 2
C57B C 0.2928(8) 0.5325(8) -0.1649(6) 0.073(4) Uani 0.491(6) 1 d D U P A 2
H57D H 0.204561 0.519323 -0.210043 0.109 Uiso 0.491(6) 1 calc R U P A 2
H57E H 0.344376 0.488190 -0.173448 0.109 Uiso 0.491(6) 1 calc R U P A 2
H57F H 0.312662 0.582879 -0.196570 0.109 Uiso 0.491(6) 1 calc R U P A 2
C58B C 0.3225(10) 0.3897(6) 0.0198(16) 0.087(5) Uani 0.491(6) 1 d D U P A 2
H58D H 0.236071 0.371973 -0.003846 0.130 Uiso 0.491(6) 1 calc R U P A 2
H58E H 0.376868 0.359213 0.091187 0.130 Uiso 0.491(6) 1 calc R U P A 2
H58F H 0.348056 0.379660 -0.046709 0.130 Uiso 0.491(6) 1 calc R U P A 2
C59B C 0.3640(11) 0.4695(9) 0.2741(11) 0.078(4) Uani 0.491(6) 1 d D U P A 2
H59D H 0.282417 0.465796 0.278304 0.117 Uiso 0.491(6) 1 calc R U P A 2
H59E H 0.422042 0.498801 0.344985 0.117 Uiso 0.491(6) 1 calc R U P A 2
H59F H 0.396011 0.414712 0.272584 0.117 Uiso 0.491(6) 1 calc R U P A 2
C60B C 0.3593(10) 0.6624(9) 0.2429(12) 0.082(5) Uani 0.491(6) 1 d D U P A 2
H60D H 0.275338 0.679787 0.231275 0.123 Uiso 0.491(6) 1 calc R U P A 2
H60E H 0.406889 0.709390 0.235185 0.123 Uiso 0.491(6) 1 calc R U P A 2
H60F H 0.401445 0.638569 0.323474 0.123 Uiso 0.491(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh01 N12 2.096(3) . ?
Rh01 N11 2.102(3) . ?
Rh01 C014 2.199(4) . ?
Rh01 C7 2.201(3) . ?
Rh01 C019 2.208(4) . ?
Rh01 C6 2.211(3) . ?
Rh01 C00Y 2.283(3) . ?
C1 C2 1.417(4) . ?
C1 C015 1.433(5) . ?
C1 C00J 1.496(5) . ?
C1 Co02 2.039(3) . ?
Co02 C52B 2.003(10) . ?
Co02 C54B 2.003(13) . ?
Co02 C50B 2.006(16) . ?
Co02 C51B 2.008(10) . ?
Co02 C53B 2.016(11) . ?
Co02 C2 2.043(3) . ?
Co02 C015 2.044(4) . ?
Co02 C00O 2.049(2) . ?
Co02 C3 2.051(3) . ?
Co02 C50 2.051(12) . ?
Co02 C51 2.056(15) . ?
C2 C3 1.430(5) . ?
C2 C00R 1.485(5) . ?
S003 O007 1.432(3) . ?
S003 O63 1.449(3) . ?
S003 N11 1.598(3) . ?
S003 C64 1.783(3) . ?
C3 C00O 1.425(5) . ?
C3 C4 1.495(5) . ?
O5 C016 1.394(7) . ?
O5 C017 1.445(8) . ?
O006 S13 1.447(3) . ?
C6 C019 1.409(4) . ?
C6 C7 1.439(6) . ?
C6 C010 1.505(5) . ?
C7 C00Y 1.440(6) . ?
C7 C8 1.492(6) . ?
C62 S13 1.766(3) . ?
O61 S13 1.435(2) . ?
C9 C019 1.496(6) . ?
C00H C00N 1.403(4) . ?
C00H C10 1.412(4) . ?
C00H N12 1.415(4) . ?
C00M C00Z 1.385(4) . ?
C00M C10 1.400(4) . ?
C00N C00W 1.380(5) . ?
C00O C015 1.429(6) . ?
C00O C00U 1.499(3) . ?
C00W C00Z 1.370(5) . ?
C00X C00Y 1.480(4) . ?
C00Y C014 1.410(6) . ?
C10 N11 1.403(4) . ?
C013 C015 1.497(5) . ?
S13 N12 1.601(3) . ?
C014 C019 1.452(5) . ?
C014 C16 1.497(6) . ?
C016 C01A 1.449(10) . ?
C017 C01C 1.439(9) . ?
C50 C51 1.414(12) . ?
C50 C54 1.422(10) . ?
C50 C56 1.507(13) . ?
C51 C52 1.419(11) . ?
C51 C57 1.499(16) . ?
C52 C53 1.423(10) . ?
C52 C58 1.500(12) . ?
C53 C54 1.424(10) . ?
C53 C59 1.488(11) . ?
C54 C60 1.493(8) . ?
C50B C51B 1.406(12) . ?
C50B C54B 1.423(13) . ?
C50B C56B 1.501(16) . ?
C51B C52B 1.402(11) . ?
C51B C57B 1.505(11) . ?
C52B C53B 1.392(11) . ?
C52B C58B 1.534(13) . ?
C53B C54B 1.409(10) . ?
C53B C59B 1.521(13) . ?
C54B C60B 1.505(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
N12 Rh01 N11 76.27(8) . . ?
N12 Rh01 C014 166.86(14) . . ?
N11 Rh01 C014 109.38(12) . . ?
N12 Rh01 C7 109.42(14) . . ?
N11 Rh01 C7 168.58(13) . . ?
C014 Rh01 C7 62.99(13) . . ?
N12 Rh01 C019 149.98(13) . . ?
N11 Rh01 C019 117.05(12) . . ?
C014 Rh01 C019 38.48(14) . . ?
C7 Rh01 C019 63.05(15) . . ?
N12 Rh01 C6 118.31(12) . . ?
N11 Rh01 C6 148.27(13) . . ?
C014 Rh01 C6 63.22(13) . . ?
C7 Rh01 C6 38.08(14) . . ?
C019 Rh01 C6 37.19(10) . . ?
N12 Rh01 C00Y 130.96(13) . . ?
N11 Rh01 C00Y 131.47(13) . . ?
C014 Rh01 C00Y 36.59(15) . . ?
C7 Rh01 C00Y 37.41(15) . . ?
C019 Rh01 C00Y 62.18(12) . . ?
C6 Rh01 C00Y 62.35(12) . . ?
C2 C1 C015 108.2(4) . . ?
C2 C1 C00J 126.0(4) . . ?
C015 C1 C00J 125.8(3) . . ?
C2 C1 Co02 69.9(2) . . ?
C015 C1 Co02 69.7(2) . . ?
C00J C1 Co02 126.6(3) . . ?
C52B Co02 C54B 69.0(5) . . ?
C52B Co02 C50B 69.0(5) . . ?
C54B Co02 C50B 41.6(4) . . ?
C52B Co02 C51B 40.9(3) . . ?
C54B Co02 C51B 69.4(4) . . ?
C50B Co02 C51B 41.0(3) . . ?
C52B Co02 C53B 40.5(3) . . ?
C54B Co02 C53B 41.0(3) . . ?
C50B Co02 C53B 69.1(6) . . ?
C51B Co02 C53B 68.7(4) . . ?
C52B Co02 C1 118.8(3) . . ?
C54B Co02 C1 126.0(3) . . ?
C50B Co02 C1 164.5(3) . . ?
C51B Co02 C1 153.2(3) . . ?
C53B Co02 C1 107.3(3) . . ?
C52B Co02 C2 154.1(3) . . ?
C54B Co02 C2 108.3(4) . . ?
C50B Co02 C2 127.1(4) . . ?
C51B Co02 C2 164.2(3) . . ?
C53B Co02 C2 120.5(3) . . ?
C1 Co02 C2 40.64(10) . . ?
C52B Co02 C015 105.9(3) . . ?
C54B Co02 C015 163.1(3) . . ?
C50B Co02 C015 153.3(3) . . ?
C51B Co02 C015 118.0(3) . . ?
C53B Co02 C015 124.9(3) . . ?
C1 Co02 C015 41.08(14) . . ?
C2 Co02 C015 68.77(14) . . ?
C52B Co02 C00O 124.8(3) . . ?
C54B Co02 C00O 155.1(3) . . ?
C50B Co02 C00O 119.3(4) . . ?
C51B Co02 C00O 106.5(3) . . ?
C53B Co02 C00O 162.2(3) . . ?
C1 Co02 C00O 68.79(13) . . ?
C2 Co02 C00O 68.64(12) . . ?
C015 Co02 C00O 40.86(17) . . ?
C52B Co02 C3 162.8(3) . . ?
C54B Co02 C3 120.8(3) . . ?
C50B Co02 C3 108.1(5) . . ?
C51B Co02 C3 125.8(3) . . ?
C53B Co02 C3 155.8(3) . . ?
C1 Co02 C3 68.67(15) . . ?
C2 Co02 C3 40.89(14) . . ?
C015 Co02 C3 68.71(11) . . ?
C00O Co02 C3 40.67(16) . . ?
C1 Co02 C50 138.3(3) . . ?
C2 Co02 C50 110.7(3) . . ?
C015 Co02 C50 179.4(3) . . ?
C00O Co02 C50 139.4(3) . . ?
C3 Co02 C50 111.1(3) . . ?
C1 Co02 C51 178.5(4) . . ?
C2 Co02 C51 139.1(3) . . ?
C015 Co02 C51 140.3(3) . . ?
C00O Co02 C51 112.6(4) . . ?
C3 Co02 C51 112.0(4) . . ?
C50 Co02 C51 40.3(4) . . ?
C1 C2 C3 108.2(4) . . ?
C1 C2 C00R 126.2(4) . . ?
C3 C2 C00R 125.5(3) . . ?
C1 C2 Co02 69.5(2) . . ?
C3 C2 Co02 69.9(2) . . ?
C00R C2 Co02 128.4(2) . . ?
O007 S003 O63 115.91(16) . . ?
O007 S003 N11 109.37(15) . . ?
O63 S003 N11 111.83(15) . . ?
O007 S003 C64 106.44(16) . . ?
O63 S003 C64 106.83(16) . . ?
N11 S003 C64 105.80(16) . . ?
C00O C3 C2 107.8(3) . . ?
C00O C3 C4 126.2(4) . . ?
C2 C3 C4 125.9(4) . . ?
C00O C3 Co02 69.60(17) . . ?
C2 C3 Co02 69.25(19) . . ?
C4 C3 Co02 128.7(3) . . ?
C016 O5 C017 114.6(5) . . ?
C019 C6 C7 108.1(4) . . ?
C019 C6 C010 126.4(4) . . ?
C7 C6 C010 125.3(3) . . ?
C019 C6 Rh01 71.3(2) . . ?
C7 C6 Rh01 70.6(2) . . ?
C010 C6 Rh01 127.2(3) . . ?
C6 C7 C00Y 107.8(3) . . ?
C6 C7 C8 125.4(3) . . ?
C00Y C7 C8 125.3(4) . . ?
C6 C7 Rh01 71.3(2) . . ?
C00Y C7 Rh01 74.38(19) . . ?
C8 C7 Rh01 130.8(3) . . ?
C00N C00H C10 119.2(3) . . ?
C00N C00H N12 126.5(3) . . ?
C10 C00H N12 114.3(3) . . ?
C00Z C00M C10 121.2(3) . . ?
C00W C00N C00H 120.7(3) . . ?
C3 C00O C015 108.16(19) . . ?
C3 C00O C00U 125.7(5) . . ?
C015 C00O C00U 126.1(4) . . ?
C3 C00O Co02 69.73(17) . . ?
C015 C00O Co02 69.38(18) . . ?
C00U C00O Co02 128.36(19) . . ?
C00Z C00W C00N 120.3(3) . . ?
C014 C00Y C7 107.5(2) . . ?
C014 C00Y C00X 126.5(4) . . ?
C7 C00Y C00X 126.0(4) . . ?
C014 C00Y Rh01 68.45(18) . . ?
C7 C00Y Rh01 68.21(17) . . ?
C00X C00Y Rh01 129.3(2) . . ?
C00W C00Z C00M 120.1(3) . . ?
C00M C10 N11 126.4(3) . . ?
C00M C10 C00H 118.4(3) . . ?
N11 C10 C00H 115.3(3) . . ?
C10 N11 S003 119.2(2) . . ?
C10 N11 Rh01 114.35(19) . . ?
S003 N11 Rh01 126.32(15) . . ?
O61 S13 O006 116.03(15) . . ?
O61 S13 N12 108.99(15) . . ?
O006 S13 N12 112.08(15) . . ?
O61 S13 C62 106.69(17) . . ?
O006 S13 C62 106.47(17) . . ?
N12 S13 C62 105.93(17) . . ?
C00H N12 S13 119.6(2) . . ?
C00H N12 Rh01 114.40(19) . . ?
S13 N12 Rh01 125.76(16) . . ?
C00Y C014 C019 108.3(3) . . ?
C00Y C014 C16 124.8(4) . . ?
C019 C014 C16 125.9(4) . . ?
C00Y C014 Rh01 75.0(2) . . ?
C019 C014 Rh01 71.1(2) . . ?
C16 C014 Rh01 128.8(3) . . ?
C00O C015 C1 107.6(3) . . ?
C00O C015 C013 126.6(4) . . ?
C1 C015 C013 125.7(4) . . ?
C00O C015 Co02 69.76(17) . . ?
C1 C015 Co02 69.24(19) . . ?
C013 C015 Co02 129.0(3) . . ?
O5 C016 C01A 110.1(7) . . ?
C01C C017 O5 109.8(5) . . ?
C6 C019 C014 107.8(4) . . ?
C6 C019 C9 126.0(4) . . ?
C014 C019 C9 126.0(3) . . ?
C6 C019 Rh01 71.5(3) . . ?
C014 C019 Rh01 70.4(2) . . ?
C9 C019 Rh01 127.7(3) . . ?
C51 C50 C54 108.1(10) . . ?
C51 C50 C56 126.8(9) . . ?
C54 C50 C56 125.1(9) . . ?
C51 C50 Co02 70.0(8) . . ?
C54 C50 Co02 70.6(5) . . ?
C56 C50 Co02 128.1(8) . . ?
C50 C51 C52 108.3(12) . . ?
C50 C51 C57 125.0(10) . . ?
C52 C51 C57 126.7(10) . . ?
C50 C51 Co02 69.7(8) . . ?
C52 C51 Co02 70.3(8) . . ?
C57 C51 Co02 127.6(11) . . ?
C51 C52 C53 107.9(10) . . ?
C51 C52 C58 125.0(10) . . ?
C53 C52 C58 127.0(8) . . ?
C51 C52 Co02 69.5(8) . . ?
C53 C52 Co02 70.7(5) . . ?
C58 C52 Co02 126.0(8) . . ?
C52 C53 C54 107.8(8) . . ?
C52 C53 C59 125.5(9) . . ?
C54 C53 C59 126.7(8) . . ?
C52 C53 Co02 69.2(5) . . ?
C54 C53 Co02 69.5(5) . . ?
C59 C53 Co02 126.8(6) . . ?
C50 C54 C53 107.9(7) . . ?
C50 C54 C60 126.1(9) . . ?
C53 C54 C60 126.0(10) . . ?
C50 C54 Co02 69.0(6) . . ?
C53 C54 Co02 70.5(5) . . ?
C60 C54 Co02 127.0(5) . . ?
C51B C50B C54B 107.7(11) . . ?
C51B C50B C56B 125.8(10) . . ?
C54B C50B C56B 126.4(10) . . ?
C51B C50B Co02 69.5(7) . . ?
C54B C50B Co02 69.1(8) . . ?
C56B C50B Co02 129.0(11) . . ?
C52B C51B C50B 107.9(10) . . ?
C52B C51B C57B 125.5(9) . . ?
C50B C51B C57B 126.6(9) . . ?
C52B C51B Co02 69.4(6) . . ?
C50B C51B Co02 69.5(8) . . ?
C57B C51B Co02 128.0(7) . . ?
C53B C52B C51B 108.7(9) . . ?
C53B C52B C58B 125.8(10) . . ?
C51B C52B C58B 125.4(10) . . ?
C53B C52B Co02 70.2(6) . . ?
C51B C52B Co02 69.7(6) . . ?
C58B C52B Co02 128.6(8) . . ?
C52B C53B C54B 108.3(10) . . ?
C52B C53B C59B 126.8(10) . . ?
C54B C53B C59B 124.9(10) . . ?
C52B C53B Co02 69.2(6) . . ?
C54B C53B Co02 69.0(7) . . ?
C59B C53B Co02 129.1(8) . . ?
C53B C54B C50B 107.4(11) . . ?
C53B C54B C60B 127.5(11) . . ?
C50B C54B C60B 124.9(10) . . ?
C53B C54B Co02 70.0(7) . . ?
C50B C54B Co02 69.3(8) . . ?
C60B C54B Co02 130.1(9) . . ?

_refine_diff_density_max         0.492
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.073



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile, diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
