# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_kks10_d
_database_code_depnum_ccdc_archive 'CCDC 1426906'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
'(?5-pentamethylcyclopentadienyl){(N1-(7-chloroquinolin-4-yl)-N2-(pyridin-2-ylmethyl)ethane-1,2-diamine)}chlororhodium(III) chloride'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H32 Cl2 N4 Rh, 1.5(C H2 Cl2), Cl'
_chemical_formula_sum            'C28.50 H35 Cl6 N4 Rh'
_chemical_formula_weight         749.21

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.6470(6)
_cell_length_b                   12.1871(5)
_cell_length_c                   13.4363(5)
_cell_angle_alpha                76.108(3)
_cell_angle_beta                 89.564(4)
_cell_angle_gamma                61.569(5)
_cell_volume                     1615.33(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    10831
_cell_measurement_theta_min      3.8160
_cell_measurement_theta_max      32.3610

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             762
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    1.051
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            18611
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.148
_diffrn_reflns_theta_max         30.747
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10031
_reflns_number_gt                8942
_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       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0431P)²+1.4690P]
 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         10031
_refine_ls_number_parameters     366
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.036
_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
Rh1 Rh 0.83460(2) 0.39331(2) 0.24177(2) 0.01720(5) Uani 1 1 d . . . . .
Cl1 Cl 0.75196(6) 0.57684(6) 0.09048(4) 0.02785(12) Uani 1 1 d . . . . .
Cl3 Cl 0.66940(7) 1.01710(7) 0.76632(6) 0.04122(17) Uani 1 1 d . . . . .
N1 N 0.68109(19) 0.36597(18) 0.19197(15) 0.0207(4) Uani 1 1 d . . . . .
N2 N 0.68176(19) 0.48718(18) 0.33400(15) 0.0205(4) Uani 1 1 d . . . . .
H2N H 0.7257 0.4756 0.4023 0.025 Uiso 1 1 calc R U . . .
N3 N 0.6531(2) 0.74856(19) 0.38071(17) 0.0270(4) Uani 1 1 d . . . . .
H3N H 0.6439 0.7026 0.4385 0.032 Uiso 1 1 calc R U . . .
N4 N 0.6988(2) 1.0727(2) 0.38408(18) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.6678(3) 0.3424(2) 0.10064(18) 0.0252(5) Uani 1 1 d . . . . .
H1 H 0.7363 0.3275 0.0580 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5577(3) 0.3394(3) 0.0673(2) 0.0300(5) Uani 1 1 d . . . . .
H2 H 0.5510 0.3215 0.0032 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4569(3) 0.3629(3) 0.1290(2) 0.0309(5) Uani 1 1 d . . . . .
H3A H 0.3798 0.3625 0.1072 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4700(2) 0.3872(2) 0.2229(2) 0.0268(5) Uani 1 1 d . . . . .
H4 H 0.4023 0.4032 0.2664 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5839(2) 0.3876(2) 0.25229(18) 0.0218(4) Uani 1 1 d . . . . .
C6 C 0.6104(2) 0.4111(2) 0.35215(18) 0.0235(4) Uani 1 1 d . . . . .
H6A H 0.5264 0.4595 0.3787 0.028 Uiso 1 1 calc R U . . .
H6B H 0.6644 0.3273 0.4043 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5870(2) 0.6277(2) 0.2911(2) 0.0265(5) Uani 1 1 d . . . . .
H7A H 0.5152 0.6541 0.3352 0.032 Uiso 1 1 calc R U . . .
H7B H 0.5474 0.6419 0.2211 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6508(3) 0.7126(2) 0.2848(2) 0.0267(5) Uani 1 1 d . . . . .
H8A H 0.7421 0.6657 0.2688 0.032 Uiso 1 1 calc R U . . .
H8B H 0.6018 0.7923 0.2276 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6692(2) 0.8515(2) 0.38255(19) 0.0231(4) Uani 1 1 d . . . . .
C10 C 0.6683(2) 0.8884(2) 0.47699(18) 0.0219(4) Uani 1 1 d . . . . .
C11 C 0.6503(2) 0.8227(2) 0.5726(2) 0.0258(5) Uani 1 1 d . . . . .
H11 H 0.6380 0.7502 0.5761 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6501(3) 0.8615(2) 0.6605(2) 0.0284(5) Uani 1 1 d . . . . .
H12 H 0.6380 0.8166 0.7244 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6683(2) 0.9689(2) 0.6544(2) 0.0283(5) Uani 1 1 d . . . . .
C14 C 0.6842(3) 1.0367(2) 0.5640(2) 0.0291(5) Uani 1 1 d . . . . .
H14 H 0.6954 1.1094 0.5624 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6841(2) 0.9985(2) 0.4725(2) 0.0248(5) Uani 1 1 d . . . . .
C16 C 0.6969(3) 1.0350(3) 0.2999(2) 0.0319(5) Uani 1 1 d . . . . .
H16 H 0.7055 1.0854 0.2373 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6838(3) 0.9289(2) 0.2936(2) 0.0275(5) Uani 1 1 d . . . . .
H17 H 0.6848 0.9093 0.2292 0.033 Uiso 1 1 calc R U . . .
C18 C 1.0043(2) 0.3481(2) 0.34181(18) 0.0212(4) Uani 1 1 d . . . . .
C19 C 1.0325(2) 0.3676(2) 0.23838(19) 0.0228(4) Uani 1 1 d . . . . .
C20 C 1.0207(2) 0.2756(2) 0.19442(18) 0.0228(4) Uani 1 1 d . . . . .
C21 C 0.9913(2) 0.1947(2) 0.27481(18) 0.0218(4) Uani 1 1 d . . . . .
C22 C 0.9774(2) 0.2406(2) 0.36523(17) 0.0207(4) Uani 1 1 d . . . . .
C23 C 1.0075(3) 0.4222(3) 0.4151(2) 0.0327(6) Uani 1 1 d . . . . .
H23A H 0.9822 0.5111 0.3764 0.049 Uiso 1 1 calc R U . . .
H23B H 1.0966 0.3803 0.4515 0.049 Uiso 1 1 calc R U . . .
H23C H 0.9456 0.4236 0.4653 0.049 Uiso 1 1 calc R U . . .
C24 C 1.0715(3) 0.4662(3) 0.1844(2) 0.0370(6) Uani 1 1 d . . . . .
H24A H 1.1007 0.4504 0.1182 0.055 Uiso 1 1 calc R U . . .
H24B H 1.1435 0.4589 0.2278 0.055 Uiso 1 1 calc R U . . .
H24C H 0.9958 0.5534 0.1723 0.055 Uiso 1 1 calc R U . . .
C25 C 1.0443(3) 0.2629(3) 0.0868(2) 0.0355(6) Uani 1 1 d . . . . .
H25A H 1.0199 0.2005 0.0737 0.053 Uiso 1 1 calc R U . . .
H25B H 1.1376 0.2326 0.0795 0.053 Uiso 1 1 calc R U . . .
H25C H 0.9907 0.3474 0.0370 0.053 Uiso 1 1 calc R U . . .
C26 C 0.9772(3) 0.0813(2) 0.2660(2) 0.0334(6) Uani 1 1 d . . . . .
H26A H 0.9147 0.0720 0.3119 0.050 Uiso 1 1 calc R U . . .
H26B H 1.0630 0.0023 0.2859 0.050 Uiso 1 1 calc R U . . .
H26C H 0.9447 0.0953 0.1945 0.050 Uiso 1 1 calc R U . . .
C27 C 0.9521(3) 0.1815(3) 0.46890(19) 0.0302(5) Uani 1 1 d . . . . .
H27A H 0.9041 0.2492 0.5040 0.045 Uiso 1 1 calc R U . . .
H27B H 1.0361 0.1161 0.5108 0.045 Uiso 1 1 calc R U . . .
H27C H 0.8996 0.1406 0.4594 0.045 Uiso 1 1 calc R U . . .
Cl2 Cl 0.71929(7) 0.48800(6) 0.56957(5) 0.02988(13) Uani 1 1 d . . . . .
Cl4 Cl 1.1898(2) 0.82881(17) 0.10120(13) 0.1096(6) Uani 1 1 d . . . . .
Cl5 Cl 0.98158(14) 0.80509(14) 0.20194(19) 0.1238(7) Uani 1 1 d . . . . .
C28 C 1.1457(5) 0.7360(5) 0.1911(5) 0.100(2) Uani 1 1 d . . . . .
H28A H 1.1940 0.7154 0.2592 0.120 Uiso 1 1 calc R U . . .
H28B H 1.1736 0.6532 0.1735 0.120 Uiso 1 1 calc R U . . .
Cl6 Cl 0.5992(3) 0.0376(2) 0.00948(11) 0.1546(9) Uani 1 1 d D U . . .
C29 C 0.4437(8) 0.0772(9) 0.0170(8) 0.098(4) Uani 0.5 1 d D U P A -1
H29A H 0.3878 0.1627 -0.0325 0.118 Uiso 0.5 1 calc R U P A -1
H29B H 0.4236 0.0862 0.0873 0.118 Uiso 0.5 1 calc R 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
Rh1 N1 2.1089(19) . yes
Rh1 C22 2.143(2) . yes
Rh1 C20 2.148(2) . yes
Rh1 C18 2.160(2) . yes
Rh1 C21 2.162(2) . yes
Rh1 N2 2.1729(19) . yes
Rh1 C19 2.175(2) . yes
Rh1 Cl1 2.4203(6) . yes
Cl3 C13 1.744(3) . ?
N1 C5 1.346(3) . ?
N1 C1 1.352(3) . ?
N2 C7 1.489(3) . ?
N2 C6 1.494(3) . ?
N2 H2N 1.0000 . ?
N3 C9 1.359(3) . ?
N3 C8 1.461(3) . ?
N3 H3N 0.8800 . ?
N4 C16 1.322(4) . ?
N4 C15 1.374(3) . ?
C1 C2 1.382(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.501(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C17 1.399(3) . ?
C9 C10 1.443(3) . ?
C10 C11 1.413(3) . ?
C10 C15 1.426(3) . ?
C11 C12 1.374(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.360(4) . ?
C14 C15 1.415(4) . ?
C14 H14 0.9500 . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.416(3) . ?
C18 C22 1.451(3) . ?
C18 C23 1.498(3) . ?
C19 C20 1.446(3) . ?
C19 C24 1.507(3) . ?
C20 C21 1.435(3) . ?
C20 C25 1.500(3) . ?
C21 C22 1.432(3) . ?
C21 C26 1.499(3) . ?
C22 C27 1.504(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 . ?
Cl4 C28 1.701(5) . ?
Cl5 C28 1.704(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
Cl6 C29 1.647(7) . ?
C29 Cl6 1.799(9) 2_655 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?

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 C22 116.38(8) . . ?
N1 Rh1 C20 113.62(8) . . ?
C22 Rh1 C20 65.70(9) . . ?
N1 Rh1 C18 155.40(8) . . ?
C22 Rh1 C18 39.40(9) . . ?
C20 Rh1 C18 65.36(9) . . ?
N1 Rh1 C21 98.14(8) . . ?
C22 Rh1 C21 38.86(9) . . ?
C20 Rh1 C21 38.90(9) . . ?
C18 Rh1 C21 65.09(9) . . ?
N1 Rh1 N2 77.52(7) . . ?
C22 Rh1 N2 98.10(8) . . ?
C20 Rh1 N2 162.96(8) . . ?
C18 Rh1 N2 98.99(8) . . ?
C21 Rh1 N2 129.83(8) . . ?
N1 Rh1 C19 151.80(9) . . ?
C22 Rh1 C19 64.94(9) . . ?
C20 Rh1 C19 39.07(9) . . ?
C18 Rh1 C19 38.12(9) . . ?
C21 Rh1 C19 64.61(9) . . ?
N2 Rh1 C19 130.67(8) . . ?
N1 Rh1 Cl1 85.28(5) . . ?
C22 Rh1 Cl1 156.30(6) . . ?
C20 Rh1 Cl1 97.80(6) . . ?
C18 Rh1 Cl1 119.32(6) . . ?
C21 Rh1 Cl1 133.94(7) . . ?
N2 Rh1 Cl1 95.90(5) . . ?
C19 Rh1 Cl1 91.47(6) . . ?
C5 N1 C1 119.1(2) . . ?
C5 N1 Rh1 115.80(15) . . ?
C1 N1 Rh1 124.74(16) . . ?
C7 N2 C6 110.27(18) . . ?
C7 N2 Rh1 117.74(15) . . ?
C6 N2 Rh1 104.88(13) . . ?
C7 N2 H2N 107.9 . . ?
C6 N2 H2N 107.9 . . ?
Rh1 N2 H2N 107.9 . . ?
C9 N3 C8 121.4(2) . . ?
C9 N3 H3N 119.3 . . ?
C8 N3 H3N 119.3 . . ?
C16 N4 C15 114.9(2) . . ?
N1 C1 C2 122.0(2) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.8(2) . . ?
N1 C5 C6 114.2(2) . . ?
C4 C5 C6 124.0(2) . . ?
N2 C6 C5 109.10(18) . . ?
N2 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C8 112.9(2) . . ?
N2 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C7 112.5(2) . . ?
N3 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 C17 122.3(2) . . ?
N3 C9 C10 121.2(2) . . ?
C17 C9 C10 116.5(2) . . ?
C11 C10 C15 118.7(2) . . ?
C11 C10 C9 123.4(2) . . ?
C15 C10 C9 117.9(2) . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 118.9(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 122.2(2) . . ?
C14 C13 Cl3 119.1(2) . . ?
C12 C13 Cl3 118.7(2) . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N4 C15 C14 116.5(2) . . ?
N4 C15 C10 124.4(2) . . ?
C14 C15 C10 119.1(2) . . ?
N4 C16 C17 126.7(2) . . ?
N4 C16 H16 116.7 . . ?
C17 C16 H16 116.7 . . ?
C16 C17 C9 119.7(2) . . ?
C16 C17 H17 120.1 . . ?
C9 C17 H17 120.1 . . ?
C19 C18 C22 108.0(2) . . ?
C19 C18 C23 125.7(2) . . ?
C22 C18 C23 126.3(2) . . ?
C19 C18 Rh1 71.52(13) . . ?
C22 C18 Rh1 69.69(12) . . ?
C23 C18 Rh1 126.28(17) . . ?
C18 C19 C20 108.8(2) . . ?
C18 C19 C24 125.3(2) . . ?
C20 C19 C24 125.9(2) . . ?
C18 C19 Rh1 70.36(13) . . ?
C20 C19 Rh1 69.47(13) . . ?
C24 C19 Rh1 127.24(17) . . ?
C21 C20 C19 107.1(2) . . ?
C21 C20 C25 127.1(2) . . ?
C19 C20 C25 125.7(2) . . ?
C21 C20 Rh1 71.08(13) . . ?
C19 C20 Rh1 71.46(13) . . ?
C25 C20 Rh1 125.82(18) . . ?
C22 C21 C20 108.6(2) . . ?
C22 C21 C26 125.5(2) . . ?
C20 C21 C26 125.9(2) . . ?
C22 C21 Rh1 69.86(12) . . ?
C20 C21 Rh1 70.02(13) . . ?
C26 C21 Rh1 125.90(17) . . ?
C21 C22 C18 107.51(19) . . ?
C21 C22 C27 126.7(2) . . ?
C18 C22 C27 125.6(2) . . ?
C21 C22 Rh1 71.29(12) . . ?
C18 C22 Rh1 70.91(12) . . ?
C27 C22 Rh1 127.38(17) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
Cl4 C28 Cl5 114.8(3) . . ?
Cl4 C28 H28A 108.6 . . ?
Cl5 C28 H28A 108.6 . . ?
Cl4 C28 H28B 108.6 . . ?
Cl5 C28 H28B 108.6 . . ?
H28A C28 H28B 107.5 . . ?
Cl6 C29 Cl6 114.2(5) . 2_655 ?
Cl6 C29 H29A 108.7 . . ?
Cl6 C29 H29A 108.7 2_655 . ?
Cl6 C29 H29B 108.7 . . ?
Cl6 C29 H29B 108.7 2_655 . ?
H29A C29 H29B 107.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2N Cl2 1.00 2.29 3.202(2) 151.5 . yes
N3 H3N Cl2 0.88 2.52 3.309(2) 149.9 . yes

_refine_diff_density_max         1.461
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.098

_shelxl_version_number           2013-1



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/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_kks11
_database_code_depnum_ccdc_archive 'CCDC 1426907'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'(?5-pentamethylcyclopentadienyl){ (N1-(7-chloroquinolin-4-yl)-N2-(pyridin-2-ylmethylene)ethane-1,2-diamine)}chloroiridium(III) chloride'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H30 Cl2 Ir N4, Cl, 3(H2 O)'
_chemical_formula_sum            'C27 H36 Cl3 Ir N4 O3'
_chemical_formula_weight         763.15

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'
Ir Ir -1.4442 7.9887 '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'

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

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

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

_cell_length_a                   11.5226(10)
_cell_length_b                   11.8000(9)
_cell_length_c                   12.6405(8)
_cell_angle_alpha                92.389(6)
_cell_angle_beta                 98.090(6)
_cell_angle_gamma                118.661(8)
_cell_volume                     1481.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4067
_cell_measurement_theta_min      3.5290
_cell_measurement_theta_max      29.0340

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.932
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    4.813
_shelx_estimated_absorpt_T_min   0.094
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            10684
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.850
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6081
_reflns_number_gt                4904
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0176P)²]
 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         6081
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_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
Ir1 Ir 0.64230(2) 0.35201(2) 0.21119(2) 0.01955(7) Uani 1 1 d . . . . .
Cl1 Cl 0.62064(13) 0.16556(12) 0.29558(10) 0.0260(3) Uani 1 1 d . . . . .
Cl2 Cl -0.20060(15) 0.17815(14) 0.66821(12) 0.0382(4) Uani 1 1 d . . . . .
N1 N 0.6432(4) 0.2512(4) 0.0714(3) 0.0210(10) Uani 1 1 d . . . . .
N2 N 0.4378(4) 0.2426(4) 0.1392(3) 0.0201(10) Uani 1 1 d . . . . .
N3 N 0.2298(4) 0.1937(4) 0.3477(3) 0.0263(11) Uani 1 1 d . . . . .
H3 H 0.1740 0.2166 0.3131 0.032 Uiso 1 1 calc R U . . .
N4 N 0.2093(5) 0.1207(4) 0.6681(3) 0.0295(11) Uani 1 1 d . . . . .
C1 C 0.7488(5) 0.2477(5) 0.0455(4) 0.0248(13) Uani 1 1 d . . . . .
H1 H 0.8324 0.2931 0.0939 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7420(5) 0.1800(5) -0.0499(4) 0.0274(13) Uani 1 1 d . . . . .
H2 H 0.8205 0.1823 -0.0676 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6204(5) 0.1099(5) -0.1182(4) 0.0264(13) Uani 1 1 d . . . . .
H3A H 0.6134 0.0626 -0.1837 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5092(5) 0.1090(5) -0.0909(4) 0.0238(12) Uani 1 1 d . . . . .
H4 H 0.4241 0.0605 -0.1371 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5214(5) 0.1793(4) 0.0045(4) 0.0187(11) Uani 1 1 d . . . . .
C6 C 0.4109(5) 0.1763(5) 0.0462(4) 0.0188(12) Uani 1 1 d . . . . .
H6 H 0.3213 0.1275 0.0072 0.023 Uiso 1 1 calc R U . . .
C7 C 0.3272(5) 0.2364(5) 0.1854(4) 0.0257(13) Uani 1 1 d . . . . .
H7A H 0.2410 0.1785 0.1362 0.031 Uiso 1 1 calc R U . . .
H7B H 0.3366 0.3243 0.1951 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3272(5) 0.1848(5) 0.2933(4) 0.0254(13) Uani 1 1 d . . . . .
H8A H 0.3059 0.0928 0.2821 0.030 Uiso 1 1 calc R U . . .
H8B H 0.4178 0.2356 0.3386 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2214(5) 0.1680(5) 0.4510(4) 0.0233(12) Uani 1 1 d . . . . .
C10 C 0.3095(5) 0.1363(5) 0.5110(4) 0.0259(13) Uani 1 1 d . . . . .
H10 H 0.3775 0.1306 0.4805 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2967(6) 0.1128(5) 0.6172(4) 0.0301(14) Uani 1 1 d . . . . .
H11 H 0.3569 0.0890 0.6559 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1191(5) 0.1496(5) 0.6101(4) 0.0257(13) Uani 1 1 d . . . . .
C13 C 0.0190(5) 0.1528(5) 0.6619(4) 0.0280(14) Uani 1 1 d . . . . .
H13 H 0.0183 0.1390 0.7354 0.034 Uiso 1 1 calc R U . . .
C14 C -0.0750(5) 0.1756(5) 0.6068(4) 0.0275(13) Uani 1 1 d . . . . .
C15 C -0.0788(5) 0.1950(5) 0.4965(4) 0.0265(13) Uani 1 1 d . . . . .
H15 H -0.1479 0.2077 0.4582 0.032 Uiso 1 1 calc R U . . .
C16 C 0.0183(5) 0.1950(5) 0.4467(4) 0.0251(13) Uani 1 1 d . . . . .
H16 H 0.0180 0.2100 0.3735 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1193(5) 0.1732(5) 0.5017(4) 0.0232(12) Uani 1 1 d . . . . .
C18 C 0.8175(5) 0.5403(5) 0.2042(4) 0.0235(12) Uani 1 1 d . . . . .
C19 C 0.8373(5) 0.4930(5) 0.3038(4) 0.0241(13) Uani 1 1 d . . . . .
C20 C 0.7343(5) 0.4834(5) 0.3624(4) 0.0270(13) Uani 1 1 d . . . . .
C21 C 0.6502(5) 0.5203(5) 0.2974(4) 0.0262(13) Uani 1 1 d . . . . .
C22 C 0.6995(6) 0.5530(5) 0.1973(4) 0.0286(14) Uani 1 1 d . . . . .
C23 C 0.9032(6) 0.5704(5) 0.1208(4) 0.0333(14) Uani 1 1 d . . . . .
H23A H 0.9573 0.5268 0.1310 0.050 Uiso 1 1 calc R U . . .
H23B H 0.9629 0.6647 0.1271 0.050 Uiso 1 1 calc R U . . .
H23C H 0.8460 0.5396 0.0491 0.050 Uiso 1 1 calc R U . . .
C24 C 0.9502(5) 0.4690(5) 0.3438(4) 0.0290(14) Uani 1 1 d . . . . .
H24A H 0.9255 0.4106 0.3995 0.044 Uiso 1 1 calc R U . . .
H24B H 1.0306 0.5518 0.3742 0.044 Uiso 1 1 calc R U . . .
H24C H 0.9690 0.4287 0.2840 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7198(6) 0.4441(5) 0.4721(4) 0.0333(15) Uani 1 1 d . . . . .
H25A H 0.6258 0.4087 0.4804 0.050 Uiso 1 1 calc R U . . .
H25B H 0.7774 0.5201 0.5260 0.050 Uiso 1 1 calc R U . . .
H25C H 0.7466 0.3775 0.4821 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5377(6) 0.5350(5) 0.3325(5) 0.0388(16) Uani 1 1 d . . . . .
H26A H 0.4765 0.5321 0.2689 0.058 Uiso 1 1 calc R U . . .
H26B H 0.5755 0.6185 0.3779 0.058 Uiso 1 1 calc R U . . .
H26C H 0.4882 0.4638 0.3736 0.058 Uiso 1 1 calc R U . . .
C27 C 0.6494(6) 0.6103(5) 0.1106(5) 0.0409(16) Uani 1 1 d . . . . .
H27A H 0.6650 0.5856 0.0412 0.061 Uiso 1 1 calc R U . . .
H27B H 0.6976 0.7054 0.1269 0.061 Uiso 1 1 calc R U . . .
H27C H 0.5528 0.5773 0.1070 0.061 Uiso 1 1 calc R U . . .
Cl3 Cl 0.05726(14) 0.28317(14) 0.16648(11) 0.0342(3) Uani 1 1 d . . . . .
O1 O 0.1594(4) 0.0159(4) -0.1387(3) 0.0358(10) Uani 1 1 d . . . . .
H1A H 0.1058 0.0407 -0.1222 0.054 Uiso 1 1 d R U . . .
H1B H 0.1740 0.0417 -0.2120 0.054 Uiso 1 1 d R U . . .
O2 O 0.0091(4) -0.1091(4) 0.0716(3) 0.0517(12) Uani 1 1 d . . . . .
H2A H 0.0954 -0.0510 0.0788 0.078 Uiso 1 1 d R U . . .
H2B H -0.0128 -0.1495 0.0071 0.078 Uiso 1 1 d R U . . .
O3 O 0.3017(5) 0.5506(6) 0.1433(5) 0.096(2) Uani 1 1 d . . . . .
H3B H 0.3037 0.6072 0.1901 0.144 Uiso 1 1 d R U . A 1
H3C H 0.2393 0.4759 0.1495 0.144 Uiso 1 1 d R U . 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
Ir1 N1 2.093(4) . yes
Ir1 N2 2.104(4) . yes
Ir1 C22 2.158(5) . yes
Ir1 C19 2.167(5) . yes
Ir1 C21 2.181(5) . yes
Ir1 C18 2.187(5) . yes
Ir1 C20 2.188(4) . yes
Ir1 Cl1 2.4051(13) . yes
Cl2 C14 1.748(6) . ?
N1 C1 1.323(6) . ?
N1 C5 1.366(6) . ?
N2 C6 1.296(6) . ?
N2 C7 1.447(6) . ?
N3 C9 1.359(6) . ?
N3 C8 1.438(6) . ?
N3 H3 0.8800 . ?
N4 C11 1.305(7) . ?
N4 C12 1.372(7) . ?
C1 C2 1.390(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.431(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.517(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.384(7) . ?
C9 C17 1.441(7) . ?
C10 C11 1.395(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.410(7) . ?
C12 C13 1.420(8) . ?
C13 C14 1.346(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.420(7) . ?
C15 C16 1.359(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(7) . ?
C16 H16 0.9500 . ?
C18 C22 1.428(7) . ?
C18 C19 1.431(7) . ?
C18 C23 1.484(7) . ?
C19 C20 1.448(7) . ?
C19 C24 1.487(7) . ?
C20 C21 1.419(7) . ?
C20 C25 1.486(7) . ?
C21 C22 1.451(8) . ?
C21 C26 1.509(7) . ?
C22 C27 1.500(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 . ?
O1 H1A 0.8463 . ?
O1 H1B 0.9984 . ?
O2 H2A 0.8848 . ?
O2 H2B 0.8659 . ?
O3 H3B 0.8636 . ?
O3 H3C 0.8455 . ?

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 Ir1 N2 76.11(15) . . ?
N1 Ir1 C22 113.61(19) . . ?
N2 Ir1 C22 106.08(18) . . ?
N1 Ir1 C19 116.36(18) . . ?
N2 Ir1 C19 166.43(17) . . ?
C22 Ir1 C19 64.9(2) . . ?
N1 Ir1 C21 151.82(19) . . ?
N2 Ir1 C21 102.09(17) . . ?
C22 Ir1 C21 39.1(2) . . ?
C19 Ir1 C21 64.43(19) . . ?
N1 Ir1 C18 98.36(18) . . ?
N2 Ir1 C18 139.01(18) . . ?
C22 Ir1 C18 38.4(2) . . ?
C19 Ir1 C18 38.37(19) . . ?
C21 Ir1 C18 64.2(2) . . ?
N1 Ir1 C20 154.85(18) . . ?
N2 Ir1 C20 129.01(18) . . ?
C22 Ir1 C20 64.8(2) . . ?
C19 Ir1 C20 38.8(2) . . ?
C21 Ir1 C20 37.90(19) . . ?
C18 Ir1 C20 64.2(2) . . ?
N1 Ir1 Cl1 85.16(12) . . ?
N2 Ir1 Cl1 88.74(12) . . ?
C22 Ir1 Cl1 158.14(14) . . ?
C19 Ir1 Cl1 97.34(15) . . ?
C21 Ir1 Cl1 123.02(16) . . ?
C18 Ir1 Cl1 131.77(14) . . ?
C20 Ir1 Cl1 93.46(15) . . ?
C1 N1 C5 118.5(4) . . ?
C1 N1 Ir1 125.8(3) . . ?
C5 N1 Ir1 115.7(3) . . ?
C6 N2 C7 118.5(4) . . ?
C6 N2 Ir1 116.4(3) . . ?
C7 N2 Ir1 125.2(3) . . ?
C9 N3 C8 121.9(5) . . ?
C9 N3 H3 119.0 . . ?
C8 N3 H3 119.0 . . ?
C11 N4 C12 116.6(5) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.1(5) . . ?
N1 C5 C6 114.1(4) . . ?
C4 C5 C6 124.6(4) . . ?
N2 C6 C5 117.4(4) . . ?
N2 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
N2 C7 C8 109.5(4) . . ?
N2 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 C7 110.8(4) . . ?
N3 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 C10 121.8(5) . . ?
N3 C9 C17 120.5(5) . . ?
C10 C9 C17 117.7(5) . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N4 C11 C10 125.8(6) . . ?
N4 C11 H11 117.1 . . ?
C10 C11 H11 117.1 . . ?
N4 C12 C17 123.4(5) . . ?
N4 C12 C13 117.8(5) . . ?
C17 C12 C13 118.8(5) . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 121.9(5) . . ?
C13 C14 Cl2 120.8(4) . . ?
C15 C14 Cl2 117.3(4) . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 119.4(5) . . ?
C16 C17 C9 123.0(5) . . ?
C12 C17 C9 117.5(5) . . ?
C22 C18 C19 108.6(5) . . ?
C22 C18 C23 125.1(5) . . ?
C19 C18 C23 126.3(5) . . ?
C22 C18 Ir1 69.7(3) . . ?
C19 C18 Ir1 70.1(3) . . ?
C23 C18 Ir1 125.6(3) . . ?
C18 C19 C20 107.7(5) . . ?
C18 C19 C24 126.0(5) . . ?
C20 C19 C24 126.1(5) . . ?
C18 C19 Ir1 71.6(3) . . ?
C20 C19 Ir1 71.4(3) . . ?
C24 C19 Ir1 126.4(3) . . ?
C21 C20 C19 107.9(5) . . ?
C21 C20 C25 125.7(5) . . ?
C19 C20 C25 126.3(5) . . ?
C21 C20 Ir1 70.8(3) . . ?
C19 C20 Ir1 69.8(2) . . ?
C25 C20 Ir1 125.7(4) . . ?
C20 C21 C22 108.4(5) . . ?
C20 C21 C26 124.9(5) . . ?
C22 C21 C26 126.5(5) . . ?
C20 C21 Ir1 71.3(3) . . ?
C22 C21 Ir1 69.6(3) . . ?
C26 C21 Ir1 129.3(3) . . ?
C18 C22 C21 107.3(5) . . ?
C18 C22 C27 125.9(5) . . ?
C21 C22 C27 126.1(5) . . ?
C18 C22 Ir1 71.9(3) . . ?
C21 C22 Ir1 71.3(3) . . ?
C27 C22 Ir1 129.5(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
H1A O1 H1B 105.0 . . ?
H2A O2 H2B 105.0 . . ?
H3B O3 H3C 109.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 O1 0.95 2.26 3.147(6) 155.9 . yes
O1 H1B N4 1.00 1.81 2.790(6) 168.3 1_554 yes
O1 H1A O2 0.85 2.01 2.851(5) 175.0 2 yes
O3 H3C Cl3 0.85 2.28 3.124(6) 174.3 . yes

_refine_diff_density_max         1.190
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.160

_shelxl_version_number           2013-1



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1426908'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(?5-pentamethylcyclopentadienyl){(4-chloro-2-(((2-((7-chloroquinolin-4-yl)amino)ethyl)imino)methyl)phenolate)}chlororhodium(III) chloride '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H31 Cl5 N3 O Rh'
_chemical_formula_weight         717.73

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'
Cl Cl 0.1484 0.1585 '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                   12.3489(2)
_cell_length_b                   13.4149(2)
_cell_length_c                   18.5804(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.4240(10)
_cell_angle_gamma                90
_cell_volume                     3036.47(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      22.42

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.031
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55008
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_max         28.454
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7557
_reflns_number_gt                5354
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0414P)²+2.4852P] 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         7557
_refine_ls_number_parameters     430
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.973
_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
Rh Rh 0.26262(2) 0.53130(2) 0.79566(2) 0.03994(8) Uani 1 1 d . . . . .
Cl1 Cl 0.36934(7) 0.39363(6) 0.76031(4) 0.05291(19) Uani 1 1 d . . . . .
Cl3 Cl 0.50701(9) 0.26691(9) 0.41002(5) 0.0837(3) Uani 1 1 d . . . . .
Cl2 Cl 0.15225(10) 0.97890(8) 0.58876(7) 0.0861(3) Uani 1 1 d . . . . .
Cl4 Cl 0.02023(10) 0.39929(9) 0.57268(7) 0.0891(3) Uani 1 1 d . . . . .
Cl5 Cl 0.18854(13) 0.24660(10) 0.58423(9) 0.1139(5) Uani 1 1 d . . . . .
O1 O 0.21340(19) 0.56411(16) 0.68578(11) 0.0511(5) Uani 1 1 d . . . . .
N1 N 0.3913(2) 0.62965(18) 0.78540(13) 0.0438(6) Uani 1 1 d . . . . .
N2 N 0.5718(2) 0.5342(2) 0.72484(16) 0.0547(7) Uani 1 1 d . . . . .
H2N H 0.5181 0.4935 0.7254 0.066 Uiso 1 1 calc R U . . .
N3 N 0.7643(3) 0.5095(3) 0.5579(2) 0.0761(10) Uani 1 1 d . . . . .
C1 C 0.2045(2) 0.6573(2) 0.66595(15) 0.0444(7) Uani 1 1 d . . . . .
C2 C 0.1209(3) 0.6846(3) 0.60773(17) 0.0554(8) Uani 1 1 d . . . . .
H2 H 0.0746 0.6356 0.5846 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1064(3) 0.7816(3) 0.58459(18) 0.0600(9) Uani 1 1 d . . . . .
H3 H 0.0502 0.7978 0.5467 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1756(3) 0.8551(3) 0.61780(18) 0.0568(8) Uani 1 1 d . . . . .
C5 C 0.2605(3) 0.8324(2) 0.67182(18) 0.0522(8) Uani 1 1 d . . . . .
H5 H 0.3081 0.8824 0.6921 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2765(2) 0.7339(2) 0.69698(16) 0.0437(6) Uani 1 1 d . . . . .
C7 C 0.3751(2) 0.7104(2) 0.74846(16) 0.0459(7) Uani 1 1 d . . . . .
H7 H 0.4308 0.7577 0.7551 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5029(3) 0.6128(3) 0.82743(18) 0.0543(8) Uani 1 1 d . . . . .
H8A H 0.5033 0.5501 0.8535 0.065 Uiso 1 1 calc R U . . .
H8B H 0.5194 0.6654 0.8634 0.065 Uiso 1 1 calc R U . . .
C9 C 0.5921(3) 0.6103(3) 0.7803(2) 0.0580(8) Uani 1 1 d . . . . .
H9A H 0.5961 0.6747 0.7572 0.070 Uiso 1 1 calc R U . . .
H9B H 0.6623 0.5978 0.8108 0.070 Uiso 1 1 calc R U . . .
C10 C 0.6349(2) 0.5247(2) 0.6717(2) 0.0544(8) Uani 1 1 d . . . . .
C11 C 0.7319(3) 0.5768(3) 0.6736(2) 0.0695(10) Uani 1 1 d . . . . .
H11 H 0.7577 0.6186 0.7126 0.083 Uiso 1 1 calc R U . . .
C12 C 0.7910(3) 0.5656(4) 0.6156(3) 0.0837(13) Uani 1 1 d . . . . .
H12 H 0.8558 0.6017 0.6186 0.100 Uiso 1 1 calc R U . . .
C13 C 0.6700(3) 0.4568(3) 0.5551(2) 0.0602(9) Uani 1 1 d . . . . .
C14 C 0.6380(3) 0.3966(3) 0.4931(2) 0.0654(10) Uani 1 1 d . . . . .
H14 H 0.6818 0.3937 0.4569 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5444(3) 0.3430(3) 0.48594(18) 0.0597(9) Uani 1 1 d . . . . .
C16 C 0.4769(3) 0.3448(3) 0.53936(18) 0.0565(8) Uani 1 1 d . . . . .
H16 H 0.4131 0.3069 0.5339 0.068 Uiso 1 1 calc R U . . .
C17 C 0.5059(3) 0.4029(2) 0.59966(19) 0.0535(8) Uani 1 1 d . . . . .
H17 H 0.4604 0.4048 0.6349 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6021(3) 0.4598(2) 0.61007(18) 0.0508(8) Uani 1 1 d . . . . .
C19 C 0.1178(6) 0.5879(6) 0.8353(4) 0.0480(18) Uani 0.608(7) 1 d D . P A 1
C20 C 0.2127(6) 0.5954(5) 0.8898(4) 0.050(2) Uani 0.608(7) 1 d D . P A 1
C21 C 0.2524(6) 0.4976(5) 0.9071(4) 0.047(2) Uani 0.608(7) 1 d D . P A 1
C22 C 0.1799(5) 0.4287(5) 0.8656(4) 0.0478(19) Uani 0.608(7) 1 d D . P A 1
C23 C 0.1006(6) 0.4852(6) 0.8186(4) 0.0432(18) Uani 0.608(7) 1 d D . P A 1
C24 C 0.0460(7) 0.6699(6) 0.8003(5) 0.090(3) Uani 0.608(7) 1 d . . P A 1
H24A H 0.0105 0.6490 0.7529 0.135 Uiso 0.608(7) 1 calc R U P A 1
H24B H 0.0898 0.7280 0.7957 0.135 Uiso 0.608(7) 1 calc R U P A 1
H24C H -0.0085 0.6855 0.8300 0.135 Uiso 0.608(7) 1 calc R U P A 1
C25 C 0.2556(7) 0.6910(6) 0.9242(4) 0.097(3) Uani 0.608(7) 1 d . . P A 1
H25A H 0.3344 0.6894 0.9331 0.146 Uiso 0.608(7) 1 calc R U P A 1
H25B H 0.2291 0.6999 0.9695 0.146 Uiso 0.608(7) 1 calc R U P A 1
H25C H 0.2310 0.7454 0.8920 0.146 Uiso 0.608(7) 1 calc R U P A 1
C26 C 0.3454(6) 0.4697(8) 0.9666(4) 0.091(3) Uani 0.608(7) 1 d . . P A 1
H26A H 0.3651 0.5261 0.9977 0.137 Uiso 0.608(7) 1 calc R U P A 1
H26B H 0.4076 0.4493 0.9452 0.137 Uiso 0.608(7) 1 calc R U P A 1
H26C H 0.3229 0.4158 0.9947 0.137 Uiso 0.608(7) 1 calc R U P A 1
C27 C 0.1885(6) 0.3176(4) 0.8682(5) 0.079(3) Uani 0.608(7) 1 d . . P A 1
H27A H 0.1430 0.2919 0.9011 0.119 Uiso 0.608(7) 1 calc R U P A 1
H27B H 0.2634 0.2987 0.8849 0.119 Uiso 0.608(7) 1 calc R U P A 1
H27C H 0.1647 0.2909 0.8204 0.119 Uiso 0.608(7) 1 calc R U P A 1
C28 C 0.0114(5) 0.4418(6) 0.7616(4) 0.076(2) Uani 0.608(7) 1 d . . P A 1
H28A H 0.0230 0.3715 0.7574 0.114 Uiso 0.608(7) 1 calc R U P A 1
H28B H 0.0135 0.4733 0.7154 0.114 Uiso 0.608(7) 1 calc R U P A 1
H28C H -0.0589 0.4533 0.7758 0.114 Uiso 0.608(7) 1 calc R U P A 1
C19B C 0.1818(5) 0.6239(4) 0.8644(3) 0.050(3) Uani 0.392(7) 1 d G . P A 2
C20B C 0.2595(4) 0.5634(5) 0.9091(2) 0.048(3) Uani 0.392(7) 1 d G . P A 2
C21B C 0.2341(5) 0.4624(4) 0.8915(3) 0.066(6) Uani 0.392(7) 1 d G . P A 2
C22B C 0.1407(5) 0.4605(4) 0.8359(3) 0.053(4) Uani 0.392(7) 1 d G . P A 2
C23B C 0.1083(4) 0.5603(5) 0.8192(3) 0.053(4) Uani 0.392(7) 1 d G . P A 2
C24B C 0.1780(9) 0.7362(5) 0.8649(5) 0.128(8) Uani 0.392(7) 1 d G . P A 2
H24D H 0.1365 0.7595 0.8198 0.192 Uiso 0.392(7) 1 calc R U P A 2
H24E H 0.2513 0.7622 0.8704 0.192 Uiso 0.392(7) 1 calc R U P A 2
H24F H 0.1436 0.7584 0.9048 0.192 Uiso 0.392(7) 1 calc R U P A 2
C25B C 0.3528(6) 0.6001(8) 0.9655(4) 0.112(6) Uani 0.392(7) 1 d G . P A 2
H25D H 0.3238 0.6334 1.0039 0.167 Uiso 0.392(7) 1 calc R U P A 2
H25E H 0.3972 0.6457 0.9432 0.167 Uiso 0.392(7) 1 calc R U P A 2
H25F H 0.3968 0.5445 0.9853 0.167 Uiso 0.392(7) 1 calc R U P A 2
C26B C 0.2956(8) 0.3728(6) 0.9259(5) 0.138(9) Uani 0.392(7) 1 d G . P A 2
H26D H 0.2543 0.3420 0.9593 0.207 Uiso 0.392(7) 1 calc R U P A 2
H26E H 0.3658 0.3934 0.9517 0.207 Uiso 0.392(7) 1 calc R U P A 2
H26F H 0.3059 0.3260 0.8885 0.207 Uiso 0.392(7) 1 calc R U P A 2
C27B C 0.0854(8) 0.3684(7) 0.8008(5) 0.125(8) Uani 0.392(7) 1 d G . P A 2
H27D H 0.1307 0.3390 0.7692 0.188 Uiso 0.392(7) 1 calc R U P A 2
H27E H 0.0156 0.3862 0.7729 0.188 Uiso 0.392(7) 1 calc R U P A 2
H27F H 0.0746 0.3214 0.8379 0.188 Uiso 0.392(7) 1 calc R U P A 2
C28B C 0.0127(6) 0.5930(9) 0.7631(5) 0.153(11) Uani 0.392(7) 1 d G . P A 2
H28D H -0.0505 0.6029 0.7863 0.229 Uiso 0.392(7) 1 calc R U P A 2
H28E H -0.0030 0.5427 0.7262 0.229 Uiso 0.392(7) 1 calc R U P A 2
H28F H 0.0307 0.6544 0.7412 0.229 Uiso 0.392(7) 1 calc R U P A 2
C29 C 0.1618(3) 0.3748(3) 0.5874(2) 0.0703(10) Uani 1 1 d . . . . .
H29B H 0.1952 0.4086 0.5504 0.084 Uiso 1 1 calc R U . . .
H29A H 0.1946 0.4009 0.6346 0.084 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
Rh C22B 2.025(5) . ?
Rh C23B 2.060(5) . ?
Rh O1 2.080(2) . ?
Rh C21B 2.087(5) . ?
Rh N1 2.098(3) . ?
Rh C19B 2.143(5) . ?
Rh C20 2.128(7) . ?
Rh C20B 2.159(4) . ?
Rh C21 2.143(8) . ?
Rh C19 2.178(8) . ?
Rh C23 2.202(9) . ?
Rh C22 2.250(7) . ?
Cl3 C15 1.741(4) . ?
Cl2 C4 1.756(3) . ?
Cl4 C29 1.755(4) . ?
Cl5 C29 1.754(4) . ?
O1 C1 1.303(4) . ?
N1 C7 1.280(4) . ?
N1 C8 1.486(4) . ?
N2 C10 1.360(4) . ?
N2 C9 1.443(4) . ?
N2 H2N 0.8600 . ?
N3 C12 1.307(6) . ?
N3 C13 1.357(5) . ?
C1 C6 1.418(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.372(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(5) . ?
C5 C6 1.405(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.455(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.517(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.383(5) . ?
C10 C18 1.442(5) . ?
C11 C12 1.405(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.409(5) . ?
C13 C18 1.424(4) . ?
C14 C15 1.349(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(5) . ?
C16 C17 1.364(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(5) . ?
C17 H17 0.9300 . ?
C19 C23 1.421(5) . ?
C19 C20 1.421(5) . ?
C19 C24 1.494(10) . ?
C20 C21 1.418(5) . ?
C20 C25 1.492(9) . ?
C21 C22 1.423(5) . ?
C21 C26 1.506(9) . ?
C22 C23 1.421(5) . ?
C22 C27 1.493(9) . ?
C23 C28 1.513(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C19B C23B 1.417(2) . ?
C19B C20B 1.417(2) . ?
C19B C24B 1.507(3) . ?
C20B C21B 1.417(2) . ?
C20B C25B 1.507(3) . ?
C21B C22B 1.417(2) . ?
C21B C26B 1.507(2) . ?
C22B C23B 1.417(2) . ?
C22B C27B 1.507(3) . ?
C23B C28B 1.507(3) . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29 H29B 0.9700 . ?
C29 H29A 0.9700 . ?

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
C22B Rh C23B 40.59(12) . . ?
C22B Rh O1 110.28(18) . . ?
C23B Rh O1 92.09(16) . . ?
C22B Rh C21B 40.29(11) . . ?
C23B Rh C21B 67.14(17) . . ?
O1 Rh C21B 150.3(2) . . ?
C22B Rh N1 161.62(16) . . ?
C23B Rh N1 129.9(2) . . ?
O1 Rh N1 83.20(9) . . ?
C21B Rh N1 126.3(2) . . ?
C23B Rh C19B 39.36(10) . . ?
O1 Rh C19B 111.89(17) . . ?
N1 Rh C19B 97.07(16) . . ?
O1 Rh C20 130.06(18) . . ?
N1 Rh C20 98.4(2) . . ?
O1 Rh C20B 150.18(17) . . ?
C21B Rh C20B 38.96(9) . . ?
N1 Rh C20B 95.62(16) . . ?
O1 Rh C21 159.9(2) . . ?
N1 Rh C21 112.7(2) . . ?
O1 Rh C19 97.69(19) . . ?
N1 Rh C19 119.2(2) . . ?
O1 Rh C23 96.93(19) . . ?
N1 Rh C23 157.0(2) . . ?
O1 Rh C22 127.54(18) . . ?
N1 Rh C22 149.26(18) . . ?
C1 O1 Rh 118.57(18) . . ?
C7 N1 C8 117.4(3) . . ?
C7 N1 Rh 121.8(2) . . ?
C8 N1 Rh 120.5(2) . . ?
C10 N2 C9 122.1(3) . . ?
C10 N2 H2N 119.0 . . ?
C9 N2 H2N 119.0 . . ?
C12 N3 C13 115.5(3) . . ?
O1 C1 C6 124.2(3) . . ?
O1 C1 C2 118.8(3) . . ?
C6 C1 C2 117.0(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 Cl2 120.3(3) . . ?
C3 C4 Cl2 118.6(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 118.7(3) . . ?
C1 C6 C7 120.8(3) . . ?
N1 C7 C6 125.2(3) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N1 C8 C9 113.5(3) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N2 C9 C8 111.7(3) . . ?
N2 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C11 122.1(4) . . ?
N2 C10 C18 120.9(3) . . ?
C11 C10 C18 117.1(3) . . ?
C10 C11 C12 118.9(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 126.8(4) . . ?
N3 C12 H12 116.6 . . ?
C11 C12 H12 116.6 . . ?
N3 C13 C14 117.0(3) . . ?
N3 C13 C18 124.0(4) . . ?
C14 C13 C18 118.9(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.4(4) . . ?
C14 C15 Cl3 120.1(3) . . ?
C16 C15 Cl3 118.4(3) . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.1(3) . . ?
C17 C18 C10 124.1(3) . . ?
C13 C18 C10 117.7(3) . . ?
C23 C19 C20 107.5(6) . . ?
C23 C19 C24 124.2(6) . . ?
C20 C19 C24 128.2(7) . . ?
C24 C19 Rh 124.9(5) . . ?
C19 C20 C21 108.1(5) . . ?
C19 C20 C25 124.1(7) . . ?
C21 C20 C25 127.8(7) . . ?
C25 C20 Rh 124.7(5) . . ?
C22 C21 C20 108.4(6) . . ?
C22 C21 C26 124.9(6) . . ?
C20 C21 C26 126.2(7) . . ?
C26 C21 Rh 127.1(5) . . ?
C23 C22 C21 107.2(7) . . ?
C23 C22 C27 126.2(8) . . ?
C21 C22 C27 126.6(6) . . ?
C27 C22 Rh 126.4(5) . . ?
C22 C23 C19 108.6(7) . . ?
C22 C23 C28 125.1(8) . . ?
C19 C23 C28 126.2(6) . . ?
C28 C23 Rh 123.6(6) . . ?
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 . . ?
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 . . ?
C23B C19B C20B 108.0 . . ?
C23B C19B C24B 126.0 . . ?
C20B C19B C24B 126.0 . . ?
C24B C19B Rh 126.98(16) . . ?
C21B C20B C19B 108.0 . . ?
C21B C20B C25B 126.0 . . ?
C19B C20B C25B 126.0 . . ?
C25B C20B Rh 127.61(17) . . ?
C22B C21B C20B 108.0 . . ?
C22B C21B C26B 126.0 . . ?
C20B C21B C26B 126.0 . . ?
C26B C21B Rh 124.82(17) . . ?
C21B C22B C23B 108.0 . . ?
C21B C22B C27B 126.0 . . ?
C23B C22B C27B 126.0 . . ?
C27B C22B Rh 122.41(15) . . ?
C19B C23B C22B 108.0 . . ?
C19B C23B C28B 126.0 . . ?
C22B C23B C28B 126.0 . . ?
C28B C23B Rh 123.78(16) . . ?
C19B C24B H24D 109.5 . . ?
C19B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C19B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C20B C25B H25D 109.5 . . ?
C20B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C20B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C21B C26B H26D 109.5 . . ?
C21B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C21B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C22B C27B H27D 109.5 . . ?
C22B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C22B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C23B C28B H28D 109.5 . . ?
C23B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C23B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
Cl5 C29 Cl4 111.5(2) . . ?
Cl5 C29 H29B 109.3 . . ?
Cl4 C29 H29B 109.3 . . ?
Cl5 C29 H29A 109.3 . . ?
Cl4 C29 H29A 109.3 . . ?
H29B C29 H29A 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N Cl1 0.86 2.45 3.284(3) 164.8 .
C9 H9A Cl1 0.97 2.99 3.919(4) 160.2 2_656
C29 H29B N3 0.97 2.42 3.366(5) 166.6 3_666
C29 H29A Cl1 0.97 2.91 3.777(4) 149.2 .
C29 H29A O1 0.97 2.38 3.134(4) 133.8 .
N2 H2N Cl1 0.86 2.45 3.284(3) 164.8 .
C9 H9A Cl1 0.97 2.99 3.919(4) 160.2 2_656
C29 H29B N3 0.97 2.42 3.366(5) 166.6 3_666
C29 H29A Cl1 0.97 2.91 3.777(4) 149.2 .
C29 H29A O1 0.97 2.38 3.134(4) 133.8 .

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.068



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/hexane'
