# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_1PF6
_database_code_depnum_ccdc_archive 'CCDC 1565071'
_audit_update_record             
;
2018-02-26 deposited with the CCDC.
2018-03-05 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            'C28.50 H29 Cl F6 N3 O0.50 P Rh'
_chemical_formula_weight         704.88

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.9844(31)
_cell_length_b                   17.8044(20)
_cell_length_c                   13.8845(23)
_cell_angle_alpha                90
_cell_angle_beta                 104.0178(71)
_cell_angle_gamma                90
_cell_volume                     5752.5036(1000)
_cell_formula_units_Z            8
_cell_measurement_temperature    163.1500
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.0168
_cell_measurement_theta_max      31.2209

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9041
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      163.1500
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            22281
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6582
_reflns_number_gt                5713
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0492P)²+3.9654P] 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         6582
_refine_ls_number_parameters     416
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.006

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
C2 C 0.18006(13) 0.39576(16) 0.5909(2) 0.0401(7) Uani 1 1 d . . . . .
H2 H 0.2053 0.4331 0.5772 0.048 Uiso 1 1 calc R U . . .
C4 C 0.08770(13) 0.35755(15) 0.6067(2) 0.0376(6) Uani 1 1 d . . . . .
H4 H 0.0486 0.3684 0.6046 0.045 Uiso 1 1 calc R U . . .
C5 C 0.10882(11) 0.28559(14) 0.62607(18) 0.0262(5) Uani 1 1 d . . . . .
C6 C 0.07277(10) 0.22036(13) 0.63410(17) 0.0241(5) Uani 1 1 d . . . . .
C7 C 0.01337(11) 0.22791(15) 0.6294(2) 0.0320(6) Uani 1 1 d . . . . .
H7 H -0.0036 0.2763 0.6266 0.038 Uiso 1 1 calc R U . . .
C1 C 0.19910(12) 0.32305(16) 0.6117(2) 0.0341(6) Uani 1 1 d . . . . .
H1 H 0.2377 0.3109 0.6119 0.041 Uiso 1 1 calc R U . . .
C3 C 0.12424(15) 0.41365(16) 0.5903(2) 0.0440(7) Uani 1 1 d . . . . .
H3 H 0.1109 0.4639 0.5788 0.053 Uiso 1 1 calc R U . . .
C17 C 0.06584(10) 0.08916(13) 0.63232(17) 0.0236(5) Uani 1 1 d . . . . .
C18 C 0.21509(11) 0.07570(15) 0.79159(18) 0.0299(6) Uani 1 1 d . . . . .
C21 C 0.26345(11) 0.18763(16) 0.78950(19) 0.0325(6) Uani 1 1 d . . . . .
C22 C 0.22091(11) 0.15103(15) 0.82970(19) 0.0298(6) Uani 1 1 d . . . . .
C23 C 0.18060(13) 0.01675(17) 0.8280(2) 0.0416(7) Uani 1 1 d . . . . .
H23A H 0.1999 0.0029 0.8962 0.062 Uiso 1 1 calc R U . . .
H23B H 0.1771 -0.0276 0.7852 0.062 Uiso 1 1 calc R U . . .
H23C H 0.1422 0.0365 0.8263 0.062 Uiso 1 1 calc R U . . .
C26 C 0.28676(15) 0.26439(19) 0.8173(2) 0.0515(8) Uani 1 1 d . . . . .
H26A H 0.2556 0.2975 0.8255 0.077 Uiso 1 1 calc R U . . .
H26B H 0.3036 0.2842 0.7648 0.077 Uiso 1 1 calc R U . . .
H26C H 0.3164 0.2619 0.8798 0.077 Uiso 1 1 calc R U . . .
C27 C 0.19484(14) 0.1800(2) 0.9091(2) 0.0477(8) Uani 1 1 d . . . . .
H27A H 0.1586 0.1536 0.9063 0.072 Uiso 1 1 calc R U . . .
H27B H 0.1874 0.2339 0.8993 0.072 Uiso 1 1 calc R U . . .
H27C H 0.2213 0.1716 0.9739 0.072 Uiso 1 1 calc R U . . .
O1 O 0.0000 0.3356(3) 0.2500 0.170(4) Uani 1 2 d S T P . .
F4B F 0.1411(3) 0.4104(3) 1.0617(4) 0.0707(16) Uani 0.5 1 d D U P A 1
F5B F 0.1660(2) 0.3620(3) 0.8754(5) 0.0705(15) Uani 0.5 1 d D U P B 2
C8 C -0.01921(11) 0.16510(15) 0.6291(2) 0.0344(6) Uani 1 1 d . . . . .
H8 H -0.0588 0.1697 0.6285 0.041 Uiso 1 1 calc R U . . .
F6B F 0.1175(4) 0.4659(6) 0.8761(6) 0.061(2) Uani 0.5 1 d . U P B 2
C9 C 0.00581(10) 0.09327(14) 0.62945(18) 0.0271(5) Uani 1 1 d . . . . .
C10 C -0.00320(11) -0.03562(15) 0.62407(18) 0.0308(6) Uani 1 1 d . . . . .
C12 C -0.01456(15) -0.17028(17) 0.6215(2) 0.0451(8) Uani 1 1 d . . . . .
H12 H -0.0380 -0.2133 0.6216 0.054 Uiso 1 1 calc R U . . .
C13 C 0.04395(15) -0.18028(17) 0.6207(2) 0.0454(7) Uani 1 1 d . . . . .
H13 H 0.0593 -0.2295 0.6205 0.054 Uiso 1 1 calc R U . . .
C11 C -0.03792(13) -0.10123(16) 0.6220(2) 0.0385(7) Uani 1 1 d . . . . .
H11 H -0.0775 -0.0962 0.6209 0.046 Uiso 1 1 calc R U . . .
C15 C 0.05623(11) -0.04508(14) 0.62276(19) 0.0300(5) Uani 1 1 d . . . . .
C14 C 0.07838(13) -0.11882(16) 0.6202(2) 0.0390(7) Uani 1 1 d . . . . .
H14 H 0.1174 -0.1256 0.6182 0.047 Uiso 1 1 calc R U . . .
C19 C 0.25064(11) 0.06762(16) 0.7245(2) 0.0328(6) Uani 1 1 d . . . . .
C20 C 0.28091(10) 0.13764(17) 0.7227(2) 0.0337(6) Uani 1 1 d . . . . .
C16 C 0.08945(11) 0.01953(14) 0.62518(19) 0.0281(5) Uani 1 1 d . . . . .
H16 H 0.1284 0.0155 0.6219 0.034 Uiso 1 1 calc R U . . .
C24 C 0.25794(15) -0.00261(18) 0.6681(2) 0.0493(8) Uani 1 1 d . . . . .
H24A H 0.2959 -0.0245 0.6965 0.074 Uiso 1 1 calc R U . . .
H24B H 0.2547 0.0100 0.5982 0.074 Uiso 1 1 calc R U . . .
H24C H 0.2280 -0.0390 0.6729 0.074 Uiso 1 1 calc R U . . .
C25 C 0.32636(13) 0.1524(2) 0.6675(3) 0.0500(9) Uani 1 1 d . . . . .
H25A H 0.3213 0.2030 0.6389 0.075 Uiso 1 1 calc R U . . .
H25B H 0.3231 0.1153 0.6141 0.075 Uiso 1 1 calc R U . . .
H25C H 0.3644 0.1484 0.7132 0.075 Uiso 1 1 calc R U . . .
N1 N 0.16437(9) 0.26893(12) 0.63153(15) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.09868(8) 0.15372(10) 0.63968(15) 0.0217(4) Uani 1 1 d . . . . .
N3 N -0.02764(9) 0.03230(13) 0.62606(16) 0.0319(5) Uani 1 1 d . . . . .
Rh1 Rh 0.19019(2) 0.15835(2) 0.67015(2) 0.02243(8) Uani 1 1 d . . . . .
Cl1 Cl 0.18557(3) 0.13745(4) 0.49784(5) 0.03371(15) Uani 1 1 d . . . . .
P1B P 0.1164(3) 0.3864(6) 0.9264(5) 0.0384(8) Uani 0.5 1 d D U P B 2
F1 F 0.11465(9) 0.30261(11) 0.97972(18) 0.0663(6) Uani 1 1 d . U . . .
F2 F 0.06007(10) 0.40530(13) 0.96394(18) 0.0764(7) Uani 1 1 d D U . . .
F3B F 0.0694(2) 0.3633(3) 0.8304(4) 0.0606(14) Uani 0.5 1 d D U P B 2
C28 C 0.0000 0.4017(3) 0.2500 0.0656(15) Uani 1 2 d S T P . .
C29 C 0.0227(2) 0.4459(3) 0.1780(4) 0.0920(16) Uani 1 1 d . . . . .
H29A H 0.0394 0.4119 0.1371 0.138 Uiso 1 1 calc R U . . .
H29B H 0.0523 0.4805 0.2137 0.138 Uiso 1 1 calc R U . . .
H29C H -0.0086 0.4746 0.1353 0.138 Uiso 1 1 calc R U . . .
F5A F 0.1843(2) 0.3673(3) 0.9470(5) 0.0750(16) Uani 0.5 1 d D U P A 1
F3A F 0.0983(3) 0.3505(4) 0.8404(5) 0.085(2) Uani 0.5 1 d D U P A 1
F4A F 0.1628(2) 0.4146(4) 1.0215(5) 0.0787(17) Uani 0.5 1 d D U P B 2
P1A P 0.1197(3) 0.3841(6) 0.9494(5) 0.0384(8) Uani 0.5 1 d D U P A 1
F6A F 0.1238(5) 0.4697(5) 0.9149(6) 0.056(2) Uani 0.5 1 d D U P A 1


_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
C2 C3 1.374(4) . ?
C2 C1 1.380(4) . ?
C4 C5 1.380(4) . ?
C4 C3 1.384(4) . ?
C5 N1 1.349(3) . ?
C5 C6 1.468(3) . ?
C6 N2 1.333(3) . ?
C6 C7 1.417(3) . ?
C7 C8 1.364(4) . ?
C1 N1 1.345(3) . ?
C17 C16 1.376(3) . ?
C17 N2 1.383(3) . ?
C17 C9 1.432(3) . ?
C18 C19 1.414(4) . ?
C18 C22 1.436(4) . ?
C18 C23 1.498(4) . ?
C18 Rh1 2.208(3) . ?
C21 C20 1.420(4) . ?
C21 C22 1.433(4) . ?
C21 C26 1.492(4) . ?
C21 Rh1 2.167(2) . ?
C22 C27 1.485(4) . ?
C22 Rh1 2.163(3) . ?
O1 C28 1.177(6) . ?
F4B P1A 1.588(7) . ?
F5B P1B 1.586(8) . ?
C8 C9 1.412(4) . ?
F6B P1B 1.581(11) . ?
C9 N3 1.344(3) . ?
C10 N3 1.347(3) . ?
C10 C11 1.431(4) . ?
C10 C15 1.440(4) . ?
C12 C11 1.352(4) . ?
C12 C13 1.417(5) . ?
C13 C14 1.372(4) . ?
C15 C16 1.395(3) . ?
C15 C14 1.420(4) . ?
C19 C20 1.446(4) . ?
C19 C24 1.508(4) . ?
C19 Rh1 2.180(2) . ?
C20 C25 1.500(4) . ?
C20 Rh1 2.152(2) . ?
N1 Rh1 2.094(2) . ?
N2 Rh1 2.1339(19) . ?
Rh1 Cl1 2.3971(8) . ?
P1B F3B 1.577(7) . ?
P1B F4A 1.588(7) . ?
P1B F2 1.598(8) . ?
P1B F1 1.671(10) . ?
F1 P1A 1.524(11) . ?
F2 P1A 1.539(8) . ?
C28 C29 1.476(5) . ?
C28 C29 1.476(5) 2 ?
F5A P1A 1.587(8) . ?
F3A P1A 1.593(7) . ?
P1A F6A 1.607(10) . ?

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
C3 C2 C1 119.4(3) . . ?
C5 C4 C3 119.0(3) . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 C6 114.4(2) . . ?
C4 C5 C6 123.7(2) . . ?
N2 C6 C7 122.5(2) . . ?
N2 C6 C5 115.7(2) . . ?
C7 C6 C5 121.7(2) . . ?
C8 C7 C6 119.4(2) . . ?
N1 C1 C2 121.6(3) . . ?
C2 C3 C4 119.1(3) . . ?
C16 C17 N2 121.1(2) . . ?
C16 C17 C9 118.2(2) . . ?
N2 C17 C9 120.7(2) . . ?
C19 C18 C22 108.5(2) . . ?
C19 C18 C23 128.4(3) . . ?
C22 C18 C23 122.8(2) . . ?
C19 C18 Rh1 70.09(14) . . ?
C22 C18 Rh1 69.10(14) . . ?
C23 C18 Rh1 130.93(18) . . ?
C20 C21 C22 108.7(2) . . ?
C20 C21 C26 126.3(3) . . ?
C22 C21 C26 125.0(3) . . ?
C20 C21 Rh1 70.27(14) . . ?
C22 C21 Rh1 70.52(14) . . ?
C26 C21 Rh1 127.0(2) . . ?
C21 C22 C18 107.2(2) . . ?
C21 C22 C27 126.8(3) . . ?
C18 C22 C27 125.2(3) . . ?
C21 C22 Rh1 70.83(14) . . ?
C18 C22 Rh1 72.56(14) . . ?
C27 C22 Rh1 129.7(2) . . ?
C7 C8 C9 120.0(2) . . ?
N3 C9 C8 118.8(2) . . ?
N3 C9 C17 123.2(2) . . ?
C8 C9 C17 118.0(2) . . ?
N3 C10 C11 118.6(2) . . ?
N3 C10 C15 122.8(2) . . ?
C11 C10 C15 118.5(3) . . ?
C11 C12 C13 121.8(3) . . ?
C14 C13 C12 119.9(3) . . ?
C12 C11 C10 120.2(3) . . ?
C16 C15 C14 123.2(3) . . ?
C16 C15 C10 117.7(2) . . ?
C14 C15 C10 119.1(2) . . ?
C13 C14 C15 120.6(3) . . ?
C18 C19 C20 108.0(2) . . ?
C18 C19 C24 126.2(3) . . ?
C20 C19 C24 125.7(3) . . ?
C18 C19 Rh1 72.31(15) . . ?
C20 C19 Rh1 69.49(14) . . ?
C24 C19 Rh1 125.88(19) . . ?
C21 C20 C19 107.5(2) . . ?
C21 C20 C25 126.2(3) . . ?
C19 C20 C25 126.1(3) . . ?
C21 C20 Rh1 71.35(14) . . ?
C19 C20 Rh1 71.52(14) . . ?
C25 C20 Rh1 126.6(2) . . ?
C17 C16 C15 120.1(2) . . ?
C1 N1 C5 118.9(2) . . ?
C1 N1 Rh1 124.50(18) . . ?
C5 N1 Rh1 116.61(16) . . ?
C6 N2 C17 119.1(2) . . ?
C6 N2 Rh1 114.82(15) . . ?
C17 N2 Rh1 125.93(15) . . ?
C9 N3 C10 117.8(2) . . ?
N1 Rh1 N2 76.08(7) . . ?
N1 Rh1 C20 117.37(10) . . ?
N2 Rh1 C20 165.31(10) . . ?
N1 Rh1 C22 108.98(9) . . ?
N2 Rh1 C22 106.24(9) . . ?
C20 Rh1 C22 64.97(10) . . ?
N1 Rh1 C21 95.99(10) . . ?
N2 Rh1 C21 139.96(9) . . ?
C20 Rh1 C21 38.38(11) . . ?
C22 Rh1 C21 38.65(10) . . ?
N1 Rh1 C19 156.34(10) . . ?
N2 Rh1 C19 127.30(9) . . ?
C20 Rh1 C19 38.99(11) . . ?
C22 Rh1 C19 64.39(10) . . ?
C21 Rh1 C19 64.24(11) . . ?
N1 Rh1 C18 146.14(9) . . ?
N2 Rh1 C18 101.57(8) . . ?
C20 Rh1 C18 64.08(10) . . ?
C22 Rh1 C18 38.35(10) . . ?
C21 Rh1 C18 63.71(10) . . ?
C19 Rh1 C18 37.60(9) . . ?
N1 Rh1 Cl1 87.20(6) . . ?
N2 Rh1 Cl1 89.97(6) . . ?
C20 Rh1 Cl1 96.33(7) . . ?
C22 Rh1 Cl1 159.22(7) . . ?
C21 Rh1 Cl1 129.31(8) . . ?
C19 Rh1 Cl1 95.53(7) . . ?
C18 Rh1 Cl1 126.66(7) . . ?
F3B P1B F4A 176.7(8) . . ?
F3B P1B F2 80.9(4) . . ?
F4A P1B F2 98.0(4) . . ?
F3B P1B F5B 90.7(4) . . ?
F4A P1B F5B 90.4(5) . . ?
F2 P1B F5B 171.5(6) . . ?
F3B P1B F6B 86.8(6) . . ?
F4A P1B F6B 90.1(6) . . ?
F2 P1B F6B 93.5(6) . . ?
F5B P1B F6B 87.4(6) . . ?
F3B P1B F1 93.0(5) . . ?
F4A P1B F1 90.1(5) . . ?
F2 P1B F1 85.9(4) . . ?
F5B P1B F1 93.1(5) . . ?
F6B P1B F1 179.4(7) . . ?
O1 C28 C29 122.2(3) . . ?
O1 C28 C29 122.2(3) . 2 ?
C29 C28 C29 115.6(6) . 2 ?
F2 P1A F6A 86.1(6) . . ?
F2 P1A F1 93.4(5) . . ?
F6A P1A F1 178.5(6) . . ?
F2 P1A F5A 173.0(6) . . ?
F6A P1A F5A 92.4(7) . . ?
F1 P1A F5A 88.3(5) . . ?
F2 P1A F3A 96.9(5) . . ?
F6A P1A F3A 95.8(6) . . ?
F1 P1A F3A 82.9(5) . . ?
F5A P1A F3A 90.1(5) . . ?
F2 P1A F4B 83.6(4) . . ?
F6A P1A F4B 89.1(6) . . ?
F1 P1A F4B 92.2(5) . . ?
F5A P1A F4B 89.5(5) . . ?
F3A P1A F4B 175.1(8) . . ?

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
C3 C4 C5 N1 1.4(4) . . . . ?
C3 C4 C5 C6 -173.3(3) . . . . ?
N1 C5 C6 N2 -3.8(3) . . . . ?
C4 C5 C6 N2 171.2(2) . . . . ?
N1 C5 C6 C7 -179.8(2) . . . . ?
C4 C5 C6 C7 -4.7(4) . . . . ?
N2 C6 C7 C8 -1.0(4) . . . . ?
C5 C6 C7 C8 174.6(2) . . . . ?
C3 C2 C1 N1 -0.1(4) . . . . ?
C1 C2 C3 C4 -2.5(5) . . . . ?
C5 C4 C3 C2 1.9(5) . . . . ?
C20 C21 C22 C18 3.7(3) . . . . ?
C26 C21 C22 C18 -174.0(3) . . . . ?
Rh1 C21 C22 C18 63.90(17) . . . . ?
C20 C21 C22 C27 174.1(3) . . . . ?
C26 C21 C22 C27 -3.7(4) . . . . ?
Rh1 C21 C22 C27 -125.8(3) . . . . ?
C20 C21 C22 Rh1 -60.17(18) . . . . ?
C26 C21 C22 Rh1 122.1(3) . . . . ?
C19 C18 C22 C21 -3.6(3) . . . . ?
C23 C18 C22 C21 171.2(2) . . . . ?
Rh1 C18 C22 C21 -62.76(17) . . . . ?
C19 C18 C22 C27 -174.1(3) . . . . ?
C23 C18 C22 C27 0.7(4) . . . . ?
Rh1 C18 C22 C27 126.7(3) . . . . ?
C19 C18 C22 Rh1 59.19(18) . . . . ?
C23 C18 C22 Rh1 -126.0(2) . . . . ?
C6 C7 C8 C9 -2.4(4) . . . . ?
C7 C8 C9 N3 -178.0(2) . . . . ?
C7 C8 C9 C17 1.3(4) . . . . ?
C16 C17 C9 N3 4.1(4) . . . . ?
N2 C17 C9 N3 -177.5(2) . . . . ?
C16 C17 C9 C8 -175.2(2) . . . . ?
N2 C17 C9 C8 3.3(4) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C13 C12 C11 C10 -1.5(4) . . . . ?
N3 C10 C11 C12 -179.0(3) . . . . ?
C15 C10 C11 C12 1.8(4) . . . . ?
N3 C10 C15 C16 1.0(4) . . . . ?
C11 C10 C15 C16 -179.8(2) . . . . ?
N3 C10 C15 C14 -179.7(2) . . . . ?
C11 C10 C15 C14 -0.5(4) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C16 C15 C14 C13 178.2(3) . . . . ?
C10 C15 C14 C13 -1.1(4) . . . . ?
C22 C18 C19 C20 2.1(3) . . . . ?
C23 C18 C19 C20 -172.3(2) . . . . ?
Rh1 C18 C19 C20 60.65(17) . . . . ?
C22 C18 C19 C24 179.5(2) . . . . ?
C23 C18 C19 C24 5.1(4) . . . . ?
Rh1 C18 C19 C24 -121.9(3) . . . . ?
C22 C18 C19 Rh1 -58.58(17) . . . . ?
C23 C18 C19 Rh1 127.0(3) . . . . ?
C22 C21 C20 C19 -2.5(3) . . . . ?
C26 C21 C20 C19 175.2(3) . . . . ?
Rh1 C21 C20 C19 -62.80(17) . . . . ?
C22 C21 C20 C25 -177.4(3) . . . . ?
C26 C21 C20 C25 0.2(5) . . . . ?
Rh1 C21 C20 C25 122.2(3) . . . . ?
C22 C21 C20 Rh1 60.32(18) . . . . ?
C26 C21 C20 Rh1 -122.0(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C24 C19 C20 C21 -177.2(2) . . . . ?
Rh1 C19 C20 C21 62.69(18) . . . . ?
C18 C19 C20 C25 175.2(3) . . . . ?
C24 C19 C20 C25 -2.2(4) . . . . ?
Rh1 C19 C20 C25 -122.4(3) . . . . ?
C18 C19 C20 Rh1 -62.45(17) . . . . ?
C24 C19 C20 Rh1 120.1(3) . . . . ?
N2 C17 C16 C15 176.8(2) . . . . ?
C9 C17 C16 C15 -4.7(4) . . . . ?
C14 C15 C16 C17 -176.9(2) . . . . ?
C10 C15 C16 C17 2.4(4) . . . . ?
C2 C1 N1 C5 3.3(4) . . . . ?
C2 C1 N1 Rh1 -177.1(2) . . . . ?
C4 C5 N1 C1 -4.0(4) . . . . ?
C6 C5 N1 C1 171.1(2) . . . . ?
C4 C5 N1 Rh1 176.4(2) . . . . ?
C6 C5 N1 Rh1 -8.5(3) . . . . ?
C7 C6 N2 C17 5.6(4) . . . . ?
C5 C6 N2 C17 -170.3(2) . . . . ?
C7 C6 N2 Rh1 -170.22(19) . . . . ?
C5 C6 N2 Rh1 13.9(3) . . . . ?
C16 C17 N2 C6 171.8(2) . . . . ?
C9 C17 N2 C6 -6.6(3) . . . . ?
C16 C17 N2 Rh1 -12.9(3) . . . . ?
C9 C17 N2 Rh1 168.63(17) . . . . ?
C8 C9 N3 C10 178.4(2) . . . . ?
C17 C9 N3 C10 -0.8(4) . . . . ?
C11 C10 N3 C9 179.1(2) . . . . ?
C15 C10 N3 C9 -1.7(4) . . . . ?

_refine_diff_density_max         1.058
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_1CHCl
_database_code_depnum_ccdc_archive 'CCDC 1565072'
_audit_update_record             
;
2018-02-26 deposited with the CCDC.
2018-03-05 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            'C29 H34 Cl2 N3 O2 Rh'
_chemical_formula_weight         630.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   13.4222(26)
_cell_length_b                   14.4974(26)
_cell_length_c                   14.0871(26)
_cell_angle_alpha                90.0000(7)
_cell_angle_beta                 96.3341(8)
_cell_angle_gamma                90.0000(7)
_cell_volume                     2724.4330(0)
_cell_formula_units_Z            4
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    8241
_cell_measurement_theta_min      3.0539
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0400
_exptl_absorpt_coefficient_mu    0.855
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7500
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113.1500
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Saturn70 CCD (4x4 bin mode)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18584
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.911
_reflns_number_total             5548
_reflns_number_gt                5371
_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       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0356P)²+13.8980P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5548
_refine_ls_number_parameters     344
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0442(3) 0.1756(3) 0.6384(3) 0.0265(9) Uani 1 1 d . . . . .
H1 H -0.0112 0.2130 0.6435 0.032 Uiso 1 1 calc R U . . .
C2 C 0.0298(4) 0.0828(3) 0.6157(3) 0.0337(10) Uani 1 1 d . . . . .
H2 H -0.0345 0.0584 0.6049 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1122(4) 0.0279(3) 0.6095(4) 0.0369(11) Uani 1 1 d . . . . .
H3 H 0.1040 -0.0342 0.5939 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3279(3) 0.4999(3) 0.7440(3) 0.0301(9) Uani 1 1 d . . . A 1
H23A H 0.3713 0.4817 0.8005 0.036 Uiso 1 1 calc R U . A 1
H23B H 0.3289 0.5667 0.7404 0.036 Uiso 1 1 calc R U . A 1
C24 C 0.1307(3) 0.5739(3) 0.6221(3) 0.0246(8) Uani 1 1 d . . . . .
H24A H 0.1856 0.5674 0.5844 0.037 Uiso 1 1 calc R U . . .
H24B H 0.1354 0.6324 0.6542 0.037 Uiso 1 1 calc R U . . .
H24C H 0.0686 0.5706 0.5814 0.037 Uiso 1 1 calc R U . . .
C25 C -0.0543(3) 0.4517(3) 0.6683(3) 0.0250(8) Uani 1 1 d . . . . .
H25A H -0.0529 0.4530 0.6003 0.038 Uiso 1 1 calc R U . . .
H25B H -0.0834 0.5079 0.6886 0.038 Uiso 1 1 calc R U . . .
H25C H -0.0936 0.4002 0.6852 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0254(3) 0.3134(3) 0.8408(3) 0.0278(9) Uani 1 1 d . . . . .
H26A H -0.0390 0.3066 0.8045 0.042 Uiso 1 1 calc R U . . .
H26B H 0.0168 0.3345 0.9040 0.042 Uiso 1 1 calc R U . . .
H26C H 0.0592 0.2549 0.8447 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2595(3) 0.3487(3) 0.8935(3) 0.0240(8) Uani 1 1 d . . . . .
H27A H 0.2244 0.2984 0.9191 0.036 Uiso 1 1 calc R U . . .
H27B H 0.2794 0.3923 0.9433 0.036 Uiso 1 1 calc R U . . .
H27C H 0.3178 0.3257 0.8676 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5583(5) 0.0902(8) 0.4392(6) 0.089(3) Uani 1 1 d D . . . .
H28A H 0.4944 0.0741 0.4593 0.134 Uiso 0.87 1 d R U P B 1
H28B H 0.5583 0.0762 0.3726 0.134 Uiso 0.87 1 d R U P B 1
H28C H 0.5701 0.1550 0.4492 0.134 Uiso 0.87 1 d R U P B 1
H28D H 0.5394 0.1033 0.3728 0.134 Uiso 0.13 1 d R U P C 2
H28E H 0.6296 0.0957 0.4532 0.134 Uiso 0.13 1 d R U P C 2
H28F H 0.5380 0.0286 0.4532 0.134 Uiso 0.13 1 d R U P C 2
C29 C 0.8040(7) 0.2219(6) 0.4836(6) 0.085(3) Uani 1 1 d . . . . .
H29A H 0.7599 0.2702 0.4995 0.127 Uiso 1 1 calc R U . . .
H29B H 0.7853 0.2023 0.4190 0.127 Uiso 1 1 calc R U . . .
H29C H 0.8717 0.2444 0.4898 0.127 Uiso 1 1 calc R U . . .
N1 N 0.1368(3) 0.2125(2) 0.6533(2) 0.0213(7) Uani 1 1 d . . . . .
N2 N 0.3066(2) 0.3011(2) 0.6539(2) 0.0169(6) Uani 1 1 d . . . . .
N3 N 0.5671(3) 0.3699(3) 0.6704(3) 0.0345(9) Uani 1 1 d . . . . .
H3A H 0.6248 0.3462 0.6885 0.041 Uiso 1 1 calc R U . . .
Rh1 Rh 0.16485(2) 0.35379(2) 0.67012(2) 0.01477(9) Uani 1 1 d . . . . .
Cl1 Cl 0.12313(7) 0.36439(7) 0.50169(6) 0.0229(2) Uani 1 1 d . . . . .
Cl2 Cl 0.76627(10) 0.25764(12) 0.72050(13) 0.0561(4) Uani 1 1 d . . . D 1
O1 O 0.7969(4) 0.1447(4) 0.5476(4) 0.0735(14) Uani 1 1 d . . . . .
H1A H 0.8013 0.1641 0.6026 0.110 Uiso 1 1 d R U . E 1
O2 O 0.6287(5) 0.0431(5) 0.4889(6) 0.090(2) Uani 0.87 1 d D . P F 1
H2A H 0.6783 0.0758 0.5012 0.134 Uiso 0.87 1 calc R U P F 1
C4 C 0.2077(4) 0.0650(3) 0.6264(3) 0.0309(9) Uani 1 1 d . . . . .
H4 H 0.2640 0.0280 0.6243 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2175(3) 0.1592(3) 0.6469(3) 0.0214(8) Uani 1 1 d . . . . .
C6 C 0.3141(3) 0.2085(3) 0.6551(3) 0.0202(8) Uani 1 1 d . . . . .
C7 C 0.4079(3) 0.1656(3) 0.6627(3) 0.0278(9) Uani 1 1 d . . . . .
H7 H 0.4126 0.1016 0.6628 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4927(3) 0.2189(3) 0.6701(3) 0.0295(9) Uani 1 1 d . . . . .
H8 H 0.5556 0.1913 0.6776 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4840(3) 0.3154(3) 0.6662(3) 0.0270(9) Uani 1 1 d . . . . .
C10 C 0.5609(3) 0.4622(3) 0.6462(3) 0.0289(9) Uani 1 1 d . . . . .
C11 C 0.6497(3) 0.5110(4) 0.6320(4) 0.0347(10) Uani 1 1 d . . . . .
H11 H 0.7116 0.4817 0.6424 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6444(4) 0.6011(4) 0.6030(4) 0.0370(11) Uani 1 1 d . . . . .
H12 H 0.7029 0.6328 0.5943 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5521(4) 0.6461(3) 0.5863(4) 0.0341(10) Uani 1 1 d . . . . .
H13 H 0.5488 0.7070 0.5655 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4650(3) 0.5984(3) 0.6012(3) 0.0306(10) Uani 1 1 d . . . . .
H14 H 0.4035 0.6282 0.5902 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4678(3) 0.5074(3) 0.6321(3) 0.0289(9) Uani 1 1 d . . . . .
C16 C 0.3720(3) 0.4583(3) 0.6511(3) 0.0280(9) Uani 1 1 d . . . A 1
H16 H 0.3222 0.4702 0.5962 0.034 Uiso 1 1 calc R U . A 1
C17 C 0.3881(3) 0.3552(3) 0.6565(3) 0.0214(8) Uani 1 1 d . . . . .
C18 C 0.2215(3) 0.4683(3) 0.7544(3) 0.0211(8) Uani 1 1 d . . . . .
C19 C 0.1346(3) 0.4980(3) 0.6945(3) 0.0183(7) Uani 1 1 d . . . . .
C20 C 0.0503(3) 0.4426(3) 0.7164(3) 0.0179(7) Uani 1 1 d . . . . .
C21 C 0.0861(3) 0.3816(3) 0.7932(3) 0.0192(7) Uani 1 1 d . . . . .
C22 C 0.1923(3) 0.3951(3) 0.8163(3) 0.0187(7) Uani 1 1 d . . . . .
O0AA O 0.514(3) 0.148(2) 0.490(3) 0.070(10) Uiso 0.13 1 d D . P F 2
H0AD H 0.4691 0.1217 0.5145 0.105 Uiso 0.13 1 d R U P F 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
C1 N1 1.348(5) . ?
C1 C2 1.391(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C23 C18 1.522(6) . ?
C23 C16 1.611(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C19 1.498(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C20 1.495(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C21 1.487(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C22 1.493(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O0AA 1.29(2) . ?
C28 O2 1.306(9) . ?
C28 H28A 0.9601 . ?
C28 H28B 0.9601 . ?
C28 H28C 0.9597 . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9599 . ?
C28 H28F 0.9602 . ?
C29 O1 1.447(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N1 C5 1.342(5) . ?
N1 Rh1 2.092(3) . ?
N2 C17 1.344(5) . ?
N2 C6 1.346(5) . ?
N2 Rh1 2.086(3) . ?
N3 C9 1.363(6) . ?
N3 C10 1.382(6) . ?
N3 H3A 0.8600 . ?
Rh1 C18 2.132(4) . ?
Rh1 C22 2.137(4) . ?
Rh1 C20 2.161(4) . ?
Rh1 C19 2.164(4) . ?
Rh1 C21 2.166(4) . ?
Rh1 Cl1 2.3819(10) . ?
O1 H1A 0.8201 . ?
O2 H2A 0.8200 . ?
C4 C5 1.398(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.474(6) . ?
C6 C7 1.397(6) . ?
C7 C8 1.371(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(6) . ?
C8 H8 0.9300 . ?
C9 C17 1.403(6) . ?
C10 C15 1.405(6) . ?
C10 C11 1.419(6) . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.520(6) . ?
C16 C17 1.510(6) . ?
C16 H16 0.9800 . ?
C18 C19 1.428(5) . ?
C18 C22 1.456(6) . ?
C19 C20 1.449(5) . ?
C20 C21 1.439(5) . ?
C21 C22 1.440(5) . ?
O0AA H0AD 0.8200 . ?

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 C1 C2 121.4(4) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C18 C23 C16 113.4(3) . . ?
C18 C23 H23A 108.9 . . ?
C16 C23 H23A 108.9 . . ?
C18 C23 H23B 108.9 . . ?
C16 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
O2 C28 H28A 109.4 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.4 . . ?
O2 C28 H28C 109.6 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O0AA C28 H28D 109.2 . . ?
O0AA C28 H28E 109.9 . . ?
H28D C28 H28E 109.5 . . ?
O0AA C28 H28F 109.4 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 N1 C1 119.9(4) . . ?
C5 N1 Rh1 115.8(3) . . ?
C1 N1 Rh1 123.9(3) . . ?
C17 N2 C6 121.5(3) . . ?
C17 N2 Rh1 122.2(3) . . ?
C6 N2 Rh1 115.6(3) . . ?
C9 N3 C10 121.6(4) . . ?
C9 N3 H3A 119.2 . . ?
C10 N3 H3A 119.2 . . ?
N2 Rh1 N1 77.52(13) . . ?
N2 Rh1 C18 94.16(14) . . ?
N1 Rh1 C18 151.00(14) . . ?
N2 Rh1 C22 98.41(13) . . ?
N1 Rh1 C22 113.16(14) . . ?
C18 Rh1 C22 39.87(15) . . ?
N2 Rh1 C20 159.96(13) . . ?
N1 Rh1 C20 119.49(14) . . ?
C18 Rh1 C20 65.82(15) . . ?
C22 Rh1 C20 66.11(14) . . ?
N2 Rh1 C19 124.08(14) . . ?
N1 Rh1 C19 158.36(14) . . ?
C18 Rh1 C19 38.82(14) . . ?
C22 Rh1 C19 65.91(15) . . ?
C20 Rh1 C19 39.16(14) . . ?
N2 Rh1 C21 133.44(13) . . ?
N1 Rh1 C21 100.08(14) . . ?
C18 Rh1 C21 65.50(15) . . ?
C22 Rh1 C21 39.09(14) . . ?
C20 Rh1 C21 38.84(14) . . ?
C19 Rh1 C21 64.96(15) . . ?
N2 Rh1 Cl1 91.79(9) . . ?
N1 Rh1 Cl1 86.02(9) . . ?
C18 Rh1 Cl1 122.32(11) . . ?
C22 Rh1 Cl1 159.78(11) . . ?
C20 Rh1 Cl1 99.51(10) . . ?
C19 Rh1 Cl1 93.92(11) . . ?
C21 Rh1 Cl1 134.72(10) . . ?
C29 O1 H1A 108.7 . . ?
C28 O2 H2A 109.5 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 123.6(4) . . ?
N2 C6 C7 120.7(4) . . ?
N2 C6 C5 114.8(3) . . ?
C7 C6 C5 124.5(4) . . ?
C8 C7 C6 119.2(4) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
N3 C9 C17 120.2(4) . . ?
N3 C9 C8 120.7(4) . . ?
C17 C9 C8 119.0(4) . . ?
N3 C10 C15 121.0(4) . . ?
N3 C10 C11 119.3(4) . . ?
C15 C10 C11 119.7(4) . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C10 118.7(4) . . ?
C14 C15 C16 120.4(4) . . ?
C10 C15 C16 120.9(4) . . ?
C17 C16 C15 110.7(4) . . ?
C17 C16 C23 113.1(4) . . ?
C15 C16 C23 111.2(4) . . ?
C17 C16 H16 107.2 . . ?
C15 C16 H16 107.2 . . ?
C23 C16 H16 107.2 . . ?
N2 C17 C9 119.9(4) . . ?
N2 C17 C16 117.7(3) . . ?
C9 C17 C16 122.4(4) . . ?
C19 C18 C22 108.5(3) . . ?
C19 C18 C23 124.5(4) . . ?
C22 C18 C23 126.5(3) . . ?
C19 C18 Rh1 71.8(2) . . ?
C22 C18 Rh1 70.3(2) . . ?
C23 C18 Rh1 117.5(3) . . ?
C18 C19 C20 108.3(3) . . ?
C18 C19 C24 126.1(4) . . ?
C20 C19 C24 125.6(3) . . ?
C18 C19 Rh1 69.4(2) . . ?
C20 C19 Rh1 70.3(2) . . ?
C24 C19 Rh1 126.5(3) . . ?
C21 C20 C19 107.3(3) . . ?
C21 C20 C25 127.9(3) . . ?
C19 C20 C25 124.8(3) . . ?
C21 C20 Rh1 70.8(2) . . ?
C19 C20 Rh1 70.6(2) . . ?
C25 C20 Rh1 125.5(3) . . ?
C20 C21 C22 109.1(3) . . ?
C20 C21 C26 126.4(3) . . ?
C22 C21 C26 124.5(3) . . ?
C20 C21 Rh1 70.4(2) . . ?
C22 C21 Rh1 69.4(2) . . ?
C26 C21 Rh1 125.3(3) . . ?
C21 C22 C18 106.8(3) . . ?
C21 C22 C27 127.3(4) . . ?
C18 C22 C27 125.7(3) . . ?
C21 C22 Rh1 71.5(2) . . ?
C18 C22 Rh1 69.9(2) . . ?
C27 C22 Rh1 127.0(3) . . ?
C28 O0AA H0AD 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.8(7) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C2 C1 N1 C5 -0.5(6) . . . . ?
C2 C1 N1 Rh1 171.7(3) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C1 N1 C5 C4 -1.1(6) . . . . ?
Rh1 N1 C5 C4 -173.9(3) . . . . ?
C1 N1 C5 C6 174.2(3) . . . . ?
Rh1 N1 C5 C6 1.4(4) . . . . ?
C3 C4 C5 N1 2.2(6) . . . . ?
C3 C4 C5 C6 -172.7(4) . . . . ?
C17 N2 C6 C7 2.3(6) . . . . ?
Rh1 N2 C6 C7 -168.0(3) . . . . ?
C17 N2 C6 C5 -177.0(3) . . . . ?
Rh1 N2 C6 C5 12.6(4) . . . . ?
N1 C5 C6 N2 -9.3(5) . . . . ?
C4 C5 C6 N2 165.9(4) . . . . ?
N1 C5 C6 C7 171.4(4) . . . . ?
C4 C5 C6 C7 -13.4(6) . . . . ?
N2 C6 C7 C8 0.7(6) . . . . ?
C5 C6 C7 C8 -180.0(4) . . . . ?
C6 C7 C8 C9 -2.4(7) . . . . ?
C10 N3 C9 C17 -13.4(7) . . . . ?
C10 N3 C9 C8 165.7(5) . . . . ?
C7 C8 C9 N3 -178.0(4) . . . . ?
C7 C8 C9 C17 1.1(7) . . . . ?
C9 N3 C10 C15 11.0(7) . . . . ?
C9 N3 C10 C11 -166.6(5) . . . . ?
N3 C10 C11 C12 176.5(5) . . . . ?
C15 C10 C11 C12 -1.2(7) . . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C13 C14 C15 C10 -1.6(7) . . . . ?
C13 C14 C15 C16 177.8(4) . . . . ?
N3 C10 C15 C14 -175.4(5) . . . . ?
C11 C10 C15 C14 2.2(7) . . . . ?
N3 C10 C15 C16 5.2(7) . . . . ?
C11 C10 C15 C16 -177.2(4) . . . . ?
C14 C15 C16 C17 164.1(4) . . . . ?
C10 C15 C16 C17 -16.6(6) . . . . ?
C14 C15 C16 C23 -69.3(5) . . . . ?
C10 C15 C16 C23 110.1(5) . . . . ?
C18 C23 C16 C17 -67.1(5) . . . . ?
C18 C23 C16 C15 167.6(4) . . . . ?
C6 N2 C17 C9 -3.6(6) . . . . ?
Rh1 N2 C17 C9 166.1(3) . . . . ?
C6 N2 C17 C16 177.8(4) . . . . ?
Rh1 N2 C17 C16 -12.5(5) . . . . ?
N3 C9 C17 N2 -179.0(4) . . . . ?
C8 C9 C17 N2 1.9(6) . . . . ?
N3 C9 C17 C16 -0.5(7) . . . . ?
C8 C9 C17 C16 -179.6(4) . . . . ?
C15 C16 C17 N2 -167.0(4) . . . . ?
C23 C16 C17 N2 67.5(5) . . . . ?
C15 C16 C17 C9 14.4(6) . . . . ?
C23 C16 C17 C9 -111.1(4) . . . . ?
C16 C23 C18 C19 -71.3(5) . . . . ?
C16 C23 C18 C22 99.7(5) . . . . ?
C16 C23 C18 Rh1 14.7(5) . . . . ?
C22 C18 C19 C20 -1.3(4) . . . . ?
C23 C18 C19 C20 171.1(4) . . . . ?
Rh1 C18 C19 C20 59.7(3) . . . . ?
C22 C18 C19 C24 178.1(4) . . . . ?
C23 C18 C19 C24 -9.5(6) . . . . ?
Rh1 C18 C19 C24 -120.8(4) . . . . ?
C22 C18 C19 Rh1 -61.0(3) . . . . ?
C23 C18 C19 Rh1 111.3(4) . . . . ?
C18 C19 C20 C21 2.5(4) . . . . ?
C24 C19 C20 C21 -177.0(4) . . . . ?
Rh1 C19 C20 C21 61.6(3) . . . . ?
C18 C19 C20 C25 -179.4(4) . . . . ?
C24 C19 C20 C25 1.2(6) . . . . ?
Rh1 C19 C20 C25 -120.3(4) . . . . ?
C18 C19 C20 Rh1 -59.2(3) . . . . ?
C24 C19 C20 Rh1 121.4(4) . . . . ?
C19 C20 C21 C22 -2.7(4) . . . . ?
C25 C20 C21 C22 179.2(4) . . . . ?
Rh1 C20 C21 C22 58.7(3) . . . . ?
C19 C20 C21 C26 178.6(4) . . . . ?
C25 C20 C21 C26 0.5(7) . . . . ?
Rh1 C20 C21 C26 -119.9(4) . . . . ?
C19 C20 C21 Rh1 -61.5(3) . . . . ?
C25 C20 C21 Rh1 120.5(4) . . . . ?
C20 C21 C22 C18 1.9(4) . . . . ?
C26 C21 C22 C18 -179.3(4) . . . . ?
Rh1 C21 C22 C18 61.3(3) . . . . ?
C20 C21 C22 C27 177.8(4) . . . . ?
C26 C21 C22 C27 -3.5(6) . . . . ?
Rh1 C21 C22 C27 -122.8(4) . . . . ?
C20 C21 C22 Rh1 -59.4(3) . . . . ?
C26 C21 C22 Rh1 119.4(4) . . . . ?
C19 C18 C22 C21 -0.4(4) . . . . ?
C23 C18 C22 C21 -172.6(4) . . . . ?
Rh1 C18 C22 C21 -62.4(3) . . . . ?
C19 C18 C22 C27 -176.3(4) . . . . ?
C23 C18 C22 C27 11.5(6) . . . . ?
Rh1 C18 C22 C27 121.7(4) . . . . ?
C19 C18 C22 Rh1 62.0(3) . . . . ?
C23 C18 C22 Rh1 -110.2(4) . . . . ?

_refine_diff_density_max         1.460
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.114

