# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 927162'
_audit_update_record             
;
2015-12-11 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97


_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H38 Cl4 O2 Rh2'
_chemical_formula_sum            'C24 H38 Cl4 O2 Rh2'
_chemical_formula_weight         706.16

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.5285(11)
_cell_length_b                   14.713(2)
_cell_length_c                   11.1401(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.481(6)
_cell_angle_gamma                90.00
_cell_volume                     1388.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8040
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.46

_exptl_crystal_description       Fragment
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4858
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2002). SADABS v. 2.03. University of Gottingen, Germany.
;
_exptl_special_details           
; 
 Rotating anode power 4 kW. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            41729
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         30.58
_reflns_number_total             4144
_reflns_number_gt                3632
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0325P)²+1.0860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4144
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.844233(17) 0.034086(11) 0.878448(13) 0.02178(6) Uani 1 1 d . . .
Cl1 Cl 0.78491(7) -0.12508(4) 0.83438(5) 0.03168(12) Uani 1 1 d . . .
Cl2 Cl 1.12985(6) -0.00186(4) 0.90117(4) 0.02637(11) Uani 1 1 d . . .
O1 O 1.0116(3) 0.14644(14) 0.39205(18) 0.0517(5) Uani 1 1 d . . .
H1 H 1.0482 0.1533 0.3257 0.062 Uiso 1 1 calc R . .
C1 C 0.7908(3) 0.10205(15) 0.70906(18) 0.0277(4) Uani 1 1 d . . .
C2 C 0.8813(3) 0.16383(15) 0.79301(19) 0.0278(4) Uani 1 1 d . . .
C3 C 0.7940(3) 0.17811(15) 0.89606(19) 0.0273(4) Uani 1 1 d . . .
C4 C 0.6471(3) 0.12685(15) 0.8744(2) 0.0284(4) Uani 1 1 d . . .
C5 C 0.6436(3) 0.08217(15) 0.7586(2) 0.0294(4) Uani 1 1 d . . .
C6 C 1.0375(3) 0.20624(17) 0.7768(2) 0.0377(5) Uani 1 1 d . . .
H6A H 1.0208 0.2685 0.7468 0.057 Uiso 1 1 calc R . .
H6B H 1.0898 0.1706 0.7186 0.057 Uiso 1 1 calc R . .
H6C H 1.1039 0.2074 0.8546 0.057 Uiso 1 1 calc R . .
C7 C 0.8433(3) 0.23793(17) 1.0035(2) 0.0377(5) Uani 1 1 d . . .
H7A H 0.9585 0.2372 1.0208 0.057 Uiso 1 1 calc R . .
H7B H 0.7960 0.2152 1.0739 0.057 Uiso 1 1 calc R . .
H7C H 0.8074 0.3003 0.9857 0.057 Uiso 1 1 calc R . .
C8 C 0.5197(3) 0.12605(18) 0.9574(2) 0.0390(5) Uani 1 1 d . . .
H8A H 0.4581 0.1823 0.9468 0.059 Uiso 1 1 calc R . .
H8B H 0.5678 0.1215 1.0413 0.059 Uiso 1 1 calc R . .
H8C H 0.4501 0.0738 0.9382 0.059 Uiso 1 1 calc R . .
C9 C 0.5100(3) 0.02526(18) 0.6990(3) 0.0427(6) Uani 1 1 d . . .
H9A H 0.4507 -0.0010 0.7609 0.064 Uiso 1 1 calc R . .
H9B H 0.5527 -0.0237 0.6526 0.064 Uiso 1 1 calc R . .
H9C H 0.4397 0.0635 0.6446 0.064 Uiso 1 1 calc R . .
C10 C 0.8378(3) 0.07265(17) 0.58826(19) 0.0338(5) Uani 1 1 d . . .
H10A H 0.7969 0.0107 0.5693 0.041 Uiso 1 1 calc R . .
H10B H 0.9544 0.0704 0.5928 0.041 Uiso 1 1 calc R . .
C11 C 0.7735(3) 0.13799(17) 0.4867(2) 0.0348(5) Uani 1 1 d . . .
H11A H 0.6579 0.1299 0.4699 0.042 Uiso 1 1 calc R . .
H11B H 0.7938 0.2014 0.5139 0.042 Uiso 1 1 calc R . .
C12 C 0.8494(3) 0.1219(2) 0.3706(2) 0.0399(6) Uani 1 1 d . . .
H12A H 0.8393 0.0571 0.3470 0.048 Uiso 1 1 calc R . .
H12B H 0.7958 0.1591 0.3042 0.048 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.139(2) . ?
Rh1 C4 2.162(2) . ?
Rh1 C5 2.167(2) . ?
Rh1 C2 2.172(2) . ?
Rh1 C3 2.175(2) . ?
Rh1 Cl1 2.4342(7) . ?
Rh1 Cl2 2.4775(6) . ?
Rh1 Cl2 2.4858(6) 3_757 ?
Cl2 Rh1 2.4857(6) 3_757 ?
O1 C12 1.424(3) . ?
O1 H1 0.8400 . ?
C1 C5 1.457(3) . ?
C1 C2 1.461(3) . ?
C1 C10 1.510(3) . ?
C2 C3 1.452(3) . ?
C2 C6 1.501(3) . ?
C3 C4 1.459(3) . ?
C3 C7 1.507(3) . ?
C4 C5 1.445(3) . ?
C4 C8 1.504(3) . ?
C5 C9 1.506(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.538(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 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
C1 Rh1 C4 66.34(8) . . ?
C1 Rh1 C5 39.56(9) . . ?
C4 Rh1 C5 38.99(8) . . ?
C1 Rh1 C2 39.60(8) . . ?
C4 Rh1 C2 65.62(8) . . ?
C5 Rh1 C2 65.60(8) . . ?
C1 Rh1 C3 66.39(8) . . ?
C4 Rh1 C3 39.31(8) . . ?
C5 Rh1 C3 65.64(8) . . ?
C2 Rh1 C3 39.03(8) . . ?
C1 Rh1 Cl1 104.66(6) . . ?
C4 Rh1 Cl1 117.37(6) . . ?
C5 Rh1 Cl1 93.33(6) . . ?
C2 Rh1 Cl1 142.59(6) . . ?
C3 Rh1 Cl1 156.47(6) . . ?
C1 Rh1 Cl2 107.41(6) . . ?
C4 Rh1 Cl2 152.90(6) . . ?
C5 Rh1 Cl2 146.28(6) . . ?
C2 Rh1 Cl2 92.44(6) . . ?
C3 Rh1 Cl2 113.59(6) . . ?
Cl1 Rh1 Cl2 89.70(2) . . ?
C1 Rh1 Cl2 161.25(6) . 3_757 ?
C4 Rh1 Cl2 97.08(6) . 3_757 ?
C5 Rh1 Cl2 130.29(6) . 3_757 ?
C2 Rh1 Cl2 126.83(6) . 3_757 ?
C3 Rh1 Cl2 95.35(6) . 3_757 ?
Cl1 Rh1 Cl2 90.51(2) . 3_757 ?
Cl2 Rh1 Cl2 83.198(18) . 3_757 ?
Rh1 Cl2 Rh1 96.801(18) . 3_757 ?
C12 O1 H1 109.5 . . ?
C5 C1 C2 107.32(18) . . ?
C5 C1 C10 127.4(2) . . ?
C2 C1 C10 125.1(2) . . ?
C5 C1 Rh1 71.26(12) . . ?
C2 C1 Rh1 71.42(11) . . ?
C10 C1 Rh1 126.91(15) . . ?
C3 C2 C1 108.38(19) . . ?
C3 C2 C6 125.2(2) . . ?
C1 C2 C6 126.4(2) . . ?
C3 C2 Rh1 70.60(12) . . ?
C1 C2 Rh1 68.98(12) . . ?
C6 C2 Rh1 126.38(16) . . ?
C2 C3 C4 107.56(18) . . ?
C2 C3 C7 126.2(2) . . ?
C4 C3 C7 126.2(2) . . ?
C2 C3 Rh1 70.36(12) . . ?
C4 C3 Rh1 69.86(12) . . ?
C7 C3 Rh1 126.91(16) . . ?
C5 C4 C3 108.29(19) . . ?
C5 C4 C8 127.0(2) . . ?
C3 C4 C8 124.7(2) . . ?
C5 C4 Rh1 70.68(12) . . ?
C3 C4 Rh1 70.83(12) . . ?
C8 C4 Rh1 126.61(16) . . ?
C4 C5 C1 108.36(19) . . ?
C4 C5 C9 125.8(2) . . ?
C1 C5 C9 125.8(2) . . ?
C4 C5 Rh1 70.33(12) . . ?
C1 C5 Rh1 69.19(11) . . ?
C9 C5 Rh1 126.56(17) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 C11 111.58(19) . . ?
C1 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C1 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 112.1(2) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O1 C12 C11 108.3(2) . . ?
O1 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O1 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        30.58
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_sjl413
_database_code_depnum_ccdc_archive 'CCDC 927163'
_audit_update_record             
;
2015-12-11 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_audit_creation_date             2015-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H62 Cl4 O2 Rh2, 1.8(C H2 Cl2)'
_chemical_formula_sum            'C37.80 H65.60 Cl7.60 O2 Rh2'
_chemical_formula_weight         1027.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.386(6)
_cell_length_b                   8.8826(14)
_cell_length_c                   20.365(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.685(12)
_cell_angle_gamma                90.00
_cell_volume                     4758.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7521
_cell_measurement_theta_min      2.420
_cell_measurement_theta_max      30.225
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2002). SADABS v. 2.03. University of Gottingen, Germany.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2110
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 Rotating anode power 4 kW.  
;
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            124636
_diffrn_reflns_theta_full        30.33
_diffrn_reflns_theta_max         30.33
_diffrn_reflns_theta_min         2.42
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_number_gt                6419
_reflns_number_total             7067
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0408P)²+14.4613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          
;
 Disorder around the C10 chain. Modelled in two parts from C14-C17, with each
 carbon at 50% occupancy. C18 and O1 refined at full occupancy.C-C bond distances were restrained
 using DFIX command.

 Occpuancy of dichloromethane molecule was refined to give 90%.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C14B-C13 = C14A-C13
 1.53 with sigma of 0.005
 C15A-C14A = C15B-C14B
 1.53 with sigma of 0.005
 C16B-C15B = C16A-C15A
 1.53 with sigma of 0.005
 C17A-C16A = C17B-C16B
 1.53 with sigma of 0.005
3. Others
 Fixed Sof: Cl3(0.9) Cl4(0.9) C19(0.9) H19A(0.9) H19B(0.9) H13A(0.5) H13B(0.5)
 H13C(0.5) H13D(0.5) C14A(0.5) H14A(0.5) H14B(0.5) C14B(0.5) H14C(0.5)
 H14D(0.5) C15A(0.5) H15A(0.5) H15B(0.5) C15B(0.5) H15C(0.5) H15D(0.5)
 C16A(0.5) H16A(0.5) H16B(0.5) C16B(0.5) H16C(0.5) H16D(0.5) C17A(0.5)
 H17A(0.5) H17B(0.5) C17B(0.5) H17C(0.5) H17D(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) H18D(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C19(H19A,H19B), C13(H13A,
 H13B), C13(H13C,H13D), C14A(H14A,H14B), C14B(H14C,H14D), C15A(H15A,H15B),
 C15B(H15C,H15D), C16A(H16A,H16B), C16B(H16C,H16D), C17A(H17A,H17B), C17B(H17C,
 H17D), C18(H18A,H18B), C18(H18C,H18D)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Rh1 Rh 0.255548(6) 0.213321(16) 0.416227(9) 0.02176(6) Uani 1 d . . .
Cl1 Cl 0.27125(3) 0.47985(6) 0.41145(4) 0.03864(14) Uani 1 d . . .
Cl2 Cl 0.31147(2) 0.22077(6) 0.56544(3) 0.02849(11) Uani 1 d . . .
Cl3 Cl 0.06735(6) 0.0950(3) -0.15059(15) 0.1476(10) Uani 0.90 d . . .
Cl4 Cl 0.04378(7) -0.1971(3) -0.11463(13) 0.1357(9) Uani 0.90 d . . .
C1 C 0.20691(9) 0.1000(2) 0.30251(13) 0.0262(4) Uani 1 d . . .
C2 C 0.22677(10) -0.0100(2) 0.36809(14) 0.0288(4) Uani 1 d . . .
C3 C 0.28136(10) -0.0101(2) 0.41318(13) 0.0283(4) Uani 1 d . . .
C4 C 0.29613(8) 0.0999(2) 0.37724(12) 0.0248(4) Uani 1 d . . .
C5 C 0.24954(9) 0.1629(2) 0.30693(12) 0.0238(4) Uani 1 d . . .
C6 C 0.19625(13) -0.1103(3) 0.38423(19) 0.0435(7) Uani 1 d . . .
H6A H 0.1982 -0.2143 0.3702 0.065 Uiso 1 calc . . GR
H6B H 0.1607 -0.0772 0.3514 0.065 Uiso 1 calc . . GR
H6C H 0.2100 -0.1048 0.4416 0.065 Uiso 1 calc . . GR
C7 C 0.31678(12) -0.1084(3) 0.48520(15) 0.0414(6) Uani 1 d . . .
H7A H 0.3040 -0.1181 0.5183 0.062 Uiso 1 calc . . GR
H7B H 0.3507 -0.0628 0.5175 0.062 Uiso 1 calc . . GR
H7C H 0.3187 -0.2082 0.4667 0.062 Uiso 1 calc . . GR
C8 C 0.34935(10) 0.1338(3) 0.40350(16) 0.0369(5) Uani 1 d . . .
H8A H 0.3559 0.0802 0.3684 0.055 Uiso 1 calc . . GR
H8B H 0.3738 0.1010 0.4595 0.055 Uiso 1 calc . . GR
H8C H 0.3530 0.2424 0.3996 0.055 Uiso 1 calc . . GR
C9 C 0.24652(11) 0.2732(3) 0.24836(14) 0.0325(5) Uani 1 d . . .
H9A H 0.2445 0.2184 0.2048 0.049 Uiso 1 calc . . GR
H9B H 0.2769 0.3372 0.2766 0.049 Uiso 1 calc . . GR
H9C H 0.2162 0.3361 0.2254 0.049 Uiso 1 calc . . GR
C10 C 0.15170(9) 0.1349(3) 0.23847(15) 0.0350(5) Uani 1 d . . .
H10A H 0.1483 0.2407 0.2207 0.042 Uiso 1 calc . . R
H10B H 0.1321 0.1228 0.2614 0.042 Uiso 1 calc . . R
C11 C 0.12980(10) 0.0281(3) 0.16458(15) 0.0355(5) Uani 1 d . . .
H11A H 0.1530 0.0278 0.1479 0.043 Uiso 1 calc . . R
H11B H 0.1284 -0.0756 0.1810 0.043 Uiso 1 calc . . R
C12 C 0.07621(10) 0.0743(3) 0.09182(18) 0.0457(6) Uani 1 d B . .
H12A H 0.0614 -0.0094 0.0523 0.055 Uiso 1 calc . . R
H12B H 0.0544 0.0900 0.1107 0.055 Uiso 1 calc . . R
C19 C 0.0878(2) -0.0640(7) -0.0916(4) 0.0920(18) Uani 0.90 d . . .
H19A H 0.1146 -0.1115 -0.0940 0.110 Uiso 0.90 calc . . R
H19B H 0.1040 -0.0323 -0.0349 0.110 Uiso 0.90 calc . . R
C13 C 0.07520(11) 0.2175(4) 0.0489(2) 0.0620(10) Uani 1 d . . D
H13A H 0.0929 0.1976 0.0233 0.074 Uiso 0.50 calc A 1 R
H13B H 0.0940 0.2981 0.0895 0.074 Uiso 0.50 calc A 1 R
H13C H 0.1046 0.2157 0.0458 0.074 Uiso 0.50 calc A 2 R
H13D H 0.0793 0.3058 0.0819 0.074 Uiso 0.50 calc A 2 R
C14A C 0.02041(18) 0.2730(7) -0.0166(4) 0.0399(13) Uani 0.50 d B 1 D
H14A H 0.0029 0.1964 -0.0599 0.048 Uiso 0.50 calc B 1 R
H14B H 0.0017 0.2814 0.0080 0.048 Uiso 0.50 calc B 1 R
C14B C 0.0259(3) 0.2375(9) -0.0376(4) 0.066(3) Uani 0.50 d B 2 D
H14C H 0.0203 0.1448 -0.0688 0.079 Uiso 0.50 calc B 2 R
H14D H -0.0031 0.2476 -0.0337 0.079 Uiso 0.50 calc B 2 R
C15A C 0.01792(18) 0.4250(6) -0.0546(3) 0.0426(12) Uani 0.50 d B 1 D
H15A H 0.0399 0.4194 -0.0736 0.051 Uiso 0.50 calc B 1 R
H15B H 0.0324 0.5031 -0.0119 0.051 Uiso 0.50 calc B 1 R
C15B C 0.0253(3) 0.3724(9) -0.0850(4) 0.091(4) Uani 0.50 d B 2 D
H15C H 0.0567 0.3665 -0.0827 0.109 Uiso 0.50 calc B 2 R
H15D H 0.0282 0.4642 -0.0550 0.109 Uiso 0.50 calc B 2 R
C16A C -0.03530(17) 0.4763(6) -0.1255(3) 0.0412(12) Uani 0.50 d B 1 D
H16A H -0.0582 0.4729 -0.1082 0.049 Uiso 0.50 calc B 1 R
H16B H -0.0332 0.5824 -0.1383 0.049 Uiso 0.50 calc B 1 R
C16B C -0.0192(2) 0.3979(10) -0.1741(4) 0.0669(19) Uani 0.50 d B 2 D
H16C H -0.0129 0.4892 -0.1949 0.080 Uiso 0.50 calc B 2 R
H16D H -0.0223 0.3109 -0.2071 0.080 Uiso 0.50 calc B 2 R
C17A C -0.0590(2) 0.3823(8) -0.2028(3) 0.0443(14) Uani 0.50 d B 1 D
H17A H -0.0648 0.2780 -0.1928 0.053 Uiso 0.50 calc B 1 R
H17B H -0.0356 0.3788 -0.2192 0.053 Uiso 0.50 calc B 1 R
C17B C -0.0682(3) 0.4165(10) -0.1804(5) 0.0596(18) Uani 0.50 d B 2 D
H17C H -0.0646 0.4986 -0.1446 0.072 Uiso 0.50 calc B 2 R
H17D H -0.0766 0.3222 -0.1646 0.072 Uiso 0.50 calc B 2 R
O1 O -0.15047(10) 0.4579(3) -0.26077(15) 0.0643(7) Uani 1 d B . .
H1 H -0.1786 0.4715 -0.3055 0.096 Uiso 1 calc . . GR
C18 C -0.11100(12) 0.4559(4) -0.2721(2) 0.0564(8) Uani 1 d . . .
H18A H -0.1042 0.5610 -0.2793 0.068 Uiso 0.50 calc B 1 R
H18B H -0.1237 0.4015 -0.3230 0.068 Uiso 0.50 calc B 1 R
H18C H -0.1058 0.5548 -0.2886 0.068 Uiso 0.50 calc B 2 R
H18D H -0.1157 0.3763 -0.3099 0.068 Uiso 0.50 calc B 2 R


_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 Cl1 2.4353(7) . ?
Rh1 Cl2 2.4693(8) . ?
Rh1 Cl2 2.4776(7) 7_556 ?
Rh1 C1 2.145(2) . ?
Rh1 C2 2.167(2) . ?
Rh1 C3 2.168(2) . ?
Rh1 C4 2.143(2) . ?
Rh1 C5 2.165(2) . ?
Cl2 Rh1 2.4777(7) 7_556 ?
Cl3 C19 1.717(6) . ?
Cl4 C19 1.695(6) . ?
C1 C2 1.466(3) . ?
C1 C5 1.443(3) . ?
C1 C10 1.508(3) . ?
C2 C3 1.441(4) . ?
C2 C6 1.503(3) . ?
C3 C4 1.458(3) . ?
C3 C7 1.505(3) . ?
C4 C5 1.456(3) . ?
C4 C8 1.508(3) . ?
C5 C9 1.502(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.556(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.541(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.533(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14A 1.552(4) . ?
C13 C14B 1.550(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.535(4) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.533(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.536(4) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.540(5) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.534(4) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.523(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18 1.575(7) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18 1.585(8) . ?
O1 H1 0.8400 . ?
O1 C18 1.425(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 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
Cl1 Rh1 Cl2 89.89(2) . 7_556 ?
Cl1 Rh1 Cl2 90.16(2) . . ?
Cl2 Rh1 Cl2 83.48(3) . 7_556 ?
C1 Rh1 Cl1 116.87(6) . . ?
C1 Rh1 Cl2 96.75(6) . 7_556 ?
C1 Rh1 Cl2 152.95(6) . . ?
C1 Rh1 C2 39.74(8) . . ?
C1 Rh1 C3 65.93(9) . . ?
C1 Rh1 C5 39.10(8) . . ?
C2 Rh1 Cl1 156.39(6) . . ?
C2 Rh1 Cl2 113.22(6) . . ?
C2 Rh1 Cl2 95.80(6) . 7_556 ?
C2 Rh1 C3 38.81(9) . . ?
C3 Rh1 Cl1 142.71(7) . . ?
C3 Rh1 Cl2 127.36(7) . 7_556 ?
C3 Rh1 Cl2 92.38(6) . . ?
C4 Rh1 Cl1 104.77(6) . . ?
C4 Rh1 Cl2 107.49(6) . . ?
C4 Rh1 Cl2 161.38(6) . 7_556 ?
C4 Rh1 C1 66.55(8) . . ?
C4 Rh1 C2 66.23(8) . . ?
C4 Rh1 C3 39.54(8) . . ?
C4 Rh1 C5 39.50(8) . . ?
C5 Rh1 Cl1 93.20(6) . . ?
C5 Rh1 Cl2 146.32(6) . . ?
C5 Rh1 Cl2 129.98(6) . 7_556 ?
C5 Rh1 C2 65.71(8) . . ?
C5 Rh1 C3 65.55(8) . . ?
Rh1 Cl2 Rh1 96.52(2) . 7_556 ?
C2 C1 Rh1 70.94(12) . . ?
C2 C1 C10 126.4(2) . . ?
C5 C1 Rh1 71.19(11) . . ?
C5 C1 C2 107.81(19) . . ?
C5 C1 C10 125.7(2) . . ?
C10 C1 Rh1 126.21(15) . . ?
C1 C2 Rh1 69.32(11) . . ?
C1 C2 C6 126.8(2) . . ?
C3 C2 Rh1 70.63(12) . . ?
C3 C2 C1 107.72(18) . . ?
C3 C2 C6 125.4(2) . . ?
C6 C2 Rh1 127.44(15) . . ?
C2 C3 Rh1 70.56(12) . . ?
C2 C3 C4 108.63(19) . . ?
C2 C3 C7 125.2(2) . . ?
C4 C3 Rh1 69.28(11) . . ?
C4 C3 C7 126.2(2) . . ?
C7 C3 Rh1 126.18(15) . . ?
C3 C4 Rh1 71.18(12) . . ?
C3 C4 C8 126.7(2) . . ?
C5 C4 Rh1 71.08(11) . . ?
C5 C4 C3 107.21(19) . . ?
C5 C4 C8 125.91(19) . . ?
C8 C4 Rh1 126.59(16) . . ?
C1 C5 Rh1 69.71(11) . . ?
C1 C5 C4 108.52(18) . . ?
C1 C5 C9 125.9(2) . . ?
C4 C5 Rh1 69.41(11) . . ?
C4 C5 C9 125.6(2) . . ?
C9 C5 Rh1 127.32(15) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 C11 110.66(19) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 112.9(2) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 114.0(2) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
Cl3 C19 H19A 107.9 . . ?
Cl3 C19 H19B 107.9 . . ?
Cl4 C19 Cl3 117.4(3) . . ?
Cl4 C19 H19A 107.9 . . ?
Cl4 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C12 C13 H13C 108.7 . . ?
C12 C13 H13D 108.7 . . ?
C12 C13 C14A 112.8(3) . . ?
C12 C13 C14B 114.1(4) . . ?
H13A C13 H13B 107.8 . . ?
H13A C13 H13C 24.6 . . ?
H13A C13 H13D 127.5 . . ?
H13B C13 H13C 85.3 . . ?
H13B C13 H13D 24.1 . . ?
H13C C13 H13D 107.6 . . ?
C14A C13 H13A 109.0 . . ?
C14A C13 H13B 109.0 . . ?
C14A C13 H13C 127.6 . . ?
C14A C13 H13D 88.0 . . ?
C14B C13 H13A 87.1 . . ?
C14B C13 H13B 126.2 . . ?
C14B C13 H13C 108.7 . . ?
C14B C13 H13D 108.7 . . ?
C14B C13 C14A 23.6(3) . . ?
C13 C14A H14A 108.7 . . ?
C13 C14A H14B 108.7 . . ?
H14A C14A H14B 107.6 . . ?
C15A C14A C13 114.2(4) . . ?
C15A C14A H14A 108.7 . . ?
C15A C14A H14B 108.7 . . ?
C13 C14B H14C 108.4 . . ?
C13 C14B H14D 108.4 . . ?
H14C C14B H14D 107.5 . . ?
C15B C14B C13 115.6(5) . . ?
C15B C14B H14C 108.4 . . ?
C15B C14B H14D 108.4 . . ?
C14A C15A H15A 108.3 . . ?
C14A C15A H15B 108.3 . . ?
C14A C15A C16A 115.8(4) . . ?
H15A C15A H15B 107.4 . . ?
C16A C15A H15A 108.3 . . ?
C16A C15A H15B 108.3 . . ?
C14B C15B H15C 107.1 . . ?
C14B C15B H15D 107.1 . . ?
C14B C15B C16B 121.1(6) . . ?
H15C C15B H15D 106.8 . . ?
C16B C15B H15C 107.1 . . ?
C16B C15B H15D 107.1 . . ?
C15A C16A H16A 108.6 . . ?
C15A C16A H16B 108.6 . . ?
H16A C16A H16B 107.5 . . ?
C17A C16A C15A 114.8(5) . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C15B C16B H16C 109.9 . . ?
C15B C16B H16D 109.9 . . ?
H16C C16B H16D 108.3 . . ?
C17B C16B C15B 109.1(7) . . ?
C17B C16B H16C 109.9 . . ?
C17B C16B H16D 109.9 . . ?
C16A C17A H17A 109.9 . . ?
C16A C17A H17B 109.9 . . ?
C16A C17A C18 109.1(4) . . ?
H17A C17A H17B 108.3 . . ?
C18 C17A H17A 109.9 . . ?
C18 C17A H17B 109.9 . . ?
C16B C17B H17C 110.5 . . ?
C16B C17B H17D 110.5 . . ?
C16B C17B C18 106.0(5) . . ?
H17C C17B H17D 108.7 . . ?
C18 C17B H17C 110.5 . . ?
C18 C17B H17D 110.5 . . ?
C18 O1 H1 109.5 . . ?
C17A C18 C17B 27.1(3) . . ?
C17A C18 H18A 108.1 . . ?
C17A C18 H18B 108.1 . . ?
C17A C18 H18C 111.5 . . ?
C17A C18 H18D 89.9 . . ?
C17B C18 H18A 105.4 . . ?
C17B C18 H18B 132.1 . . ?
C17B C18 H18C 113.0 . . ?
C17B C18 H18D 113.0 . . ?
O1 C18 C17A 116.9(4) . . ?
O1 C18 C17B 93.7(4) . . ?
O1 C18 H18A 108.1 . . ?
O1 C18 H18B 108.1 . . ?
O1 C18 H18C 113.0 . . ?
O1 C18 H18D 113.0 . . ?
H18A C18 H18B 107.3 . . ?
H18A C18 H18C 10.0 . . ?
H18A C18 H18D 120.3 . . ?
H18B C18 H18C 97.3 . . ?
H18B C18 H18D 19.1 . . ?
H18C C18 H18D 110.4 . . ?

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
Rh1 C1 C2 C3 -60.48(14) . . . . ?
Rh1 C1 C2 C6 121.9(2) . . . . ?
Rh1 C1 C5 C4 58.72(14) . . . . ?
Rh1 C1 C5 C9 -122.0(2) . . . . ?
Rh1 C1 C10 C11 179.70(17) . . . . ?
Rh1 C2 C3 C4 -59.01(14) . . . . ?
Rh1 C2 C3 C7 121.1(2) . . . . ?
Rh1 C3 C4 C5 -62.34(13) . . . . ?
Rh1 C3 C4 C8 122.1(2) . . . . ?
Rh1 C4 C5 C1 -58.90(14) . . . . ?
Rh1 C4 C5 C9 121.8(2) . . . . ?
Cl1 Rh1 Cl2 Rh1 89.87(2) . . . 7_556 ?
Cl1 Rh1 C1 C2 175.73(11) . . . . ?
Cl1 Rh1 C1 C5 58.38(13) . . . . ?
Cl1 Rh1 C1 C10 -62.6(2) . . . . ?
Cl1 Rh1 C2 C1 -9.5(2) . . . . ?
Cl1 Rh1 C2 C3 108.98(18) . . . . ?
Cl1 Rh1 C2 C6 -130.7(2) . . . . ?
Cl1 Rh1 C3 C2 -141.30(11) . . . . ?
Cl1 Rh1 C3 C4 -21.59(18) . . . . ?
Cl1 Rh1 C3 C7 98.8(2) . . . . ?
Cl1 Rh1 C4 C3 166.67(11) . . . . ?
Cl1 Rh1 C4 C5 -76.76(11) . . . . ?
Cl1 Rh1 C4 C8 44.4(2) . . . . ?
Cl1 Rh1 C5 C1 -130.47(12) . . . . ?
Cl1 Rh1 C5 C4 109.49(11) . . . . ?
Cl1 Rh1 C5 C9 -10.2(2) . . . . ?
Cl2 Rh1 Cl2 Rh1 0.0 7_556 . . 7_556 ?
Cl2 Rh1 C1 C2 -90.96(12) 7_556 . . . ?
Cl2 Rh1 C1 C2 -2.1(2) . . . . ?
Cl2 Rh1 C1 C5 -119.46(14) . . . . ?
Cl2 Rh1 C1 C5 151.68(11) 7_556 . . . ?
Cl2 Rh1 C1 C10 30.7(2) 7_556 . . . ?
Cl2 Rh1 C1 C10 119.58(19) . . . . ?
Cl2 Rh1 C2 C1 178.96(11) . . . . ?
Cl2 Rh1 C2 C1 93.59(12) 7_556 . . . ?
Cl2 Rh1 C2 C3 -62.52(12) . . . . ?
Cl2 Rh1 C2 C3 -147.89(11) 7_556 . . . ?
Cl2 Rh1 C2 C6 -27.6(2) 7_556 . . . ?
Cl2 Rh1 C2 C6 57.8(3) . . . . ?
Cl2 Rh1 C3 C2 41.71(14) 7_556 . . . ?
Cl2 Rh1 C3 C2 125.32(11) . . . . ?
Cl2 Rh1 C3 C4 -114.97(12) . . . . ?
Cl2 Rh1 C3 C4 161.43(10) 7_556 . . . ?
Cl2 Rh1 C3 C7 5.4(2) . . . . ?
Cl2 Rh1 C3 C7 -78.2(2) 7_556 . . . ?
Cl2 Rh1 C4 C3 -52.4(2) 7_556 . . . ?
Cl2 Rh1 C4 C3 71.74(13) . . . . ?
Cl2 Rh1 C4 C5 -171.69(10) . . . . ?
Cl2 Rh1 C4 C5 64.1(2) 7_556 . . . ?
Cl2 Rh1 C4 C8 -50.5(2) . . . . ?
Cl2 Rh1 C4 C8 -174.69(14) 7_556 . . . ?
Cl2 Rh1 C5 C1 -37.94(14) 7_556 . . . ?
Cl2 Rh1 C5 C1 134.44(12) . . . . ?
Cl2 Rh1 C5 C4 14.39(17) . . . . ?
Cl2 Rh1 C5 C4 -157.98(10) 7_556 . . . ?
Cl2 Rh1 C5 C9 82.3(2) 7_556 . . . ?
Cl2 Rh1 C5 C9 -105.3(2) . . . . ?
C1 Rh1 Cl2 Rh1 -92.06(13) . . . 7_556 ?
C1 Rh1 C2 C3 118.52(18) . . . . ?
C1 Rh1 C2 C6 -121.2(3) . . . . ?
C1 Rh1 C3 C2 -37.97(12) . . . . ?
C1 Rh1 C3 C4 81.75(13) . . . . ?
C1 Rh1 C3 C7 -157.9(3) . . . . ?
C1 Rh1 C4 C3 -80.05(14) . . . . ?
C1 Rh1 C4 C5 36.52(12) . . . . ?
C1 Rh1 C4 C8 157.7(2) . . . . ?
C1 Rh1 C5 C4 -120.04(17) . . . . ?
C1 Rh1 C5 C9 120.3(3) . . . . ?
C1 C2 C3 Rh1 59.64(13) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C1 C2 C3 C7 -179.2(2) . . . . ?
C1 C10 C11 C12 -170.9(2) . . . . ?
C2 Rh1 Cl2 Rh1 -93.53(7) . . . 7_556 ?
C2 Rh1 C1 C5 -117.35(18) . . . . ?
C2 Rh1 C1 C10 121.7(3) . . . . ?
C2 Rh1 C3 C4 119.72(18) . . . . ?
C2 Rh1 C3 C7 -119.9(3) . . . . ?
C2 Rh1 C4 C3 -36.50(13) . . . . ?
C2 Rh1 C4 C5 80.07(13) . . . . ?
C2 Rh1 C4 C8 -158.7(2) . . . . ?
C2 Rh1 C5 C1 38.54(13) . . . . ?
C2 Rh1 C5 C4 -81.51(13) . . . . ?
C2 Rh1 C5 C9 158.8(2) . . . . ?
C2 C1 C5 Rh1 -61.85(13) . . . . ?
C2 C1 C5 C4 -3.1(2) . . . . ?
C2 C1 C5 C9 176.12(19) . . . . ?
C2 C1 C10 C11 -88.2(3) . . . . ?
C2 C3 C4 Rh1 59.80(14) . . . . ?
C2 C3 C4 C5 -2.5(2) . . . . ?
C2 C3 C4 C8 -178.1(2) . . . . ?
C3 Rh1 Cl2 Rh1 -127.34(7) . . . 7_556 ?
C3 Rh1 C1 C2 37.09(13) . . . . ?
C3 Rh1 C1 C5 -80.26(13) . . . . ?
C3 Rh1 C1 C10 158.8(2) . . . . ?
C3 Rh1 C2 C1 -118.52(18) . . . . ?
C3 Rh1 C2 C6 120.3(3) . . . . ?
C3 Rh1 C4 C5 116.57(18) . . . . ?
C3 Rh1 C4 C8 -122.2(2) . . . . ?
C3 Rh1 C5 C1 81.32(14) . . . . ?
C3 Rh1 C5 C4 -38.72(12) . . . . ?
C3 Rh1 C5 C9 -158.4(2) . . . . ?
C3 C4 C5 Rh1 62.41(13) . . . . ?
C3 C4 C5 C1 3.5(2) . . . . ?
C3 C4 C5 C9 -175.75(19) . . . . ?
C4 Rh1 Cl2 Rh1 -164.58(6) . . . 7_556 ?
C4 Rh1 C1 C2 80.47(14) . . . . ?
C4 Rh1 C1 C5 -36.89(12) . . . . ?
C4 Rh1 C1 C10 -157.8(2) . . . . ?
C4 Rh1 C2 C1 -81.35(13) . . . . ?
C4 Rh1 C2 C3 37.17(12) . . . . ?
C4 Rh1 C2 C6 157.5(3) . . . . ?
C4 Rh1 C3 C2 -119.72(18) . . . . ?
C4 Rh1 C3 C7 120.4(3) . . . . ?
C4 Rh1 C5 C1 120.04(17) . . . . ?
C4 Rh1 C5 C9 -119.7(3) . . . . ?
C5 Rh1 Cl2 Rh1 -174.12(10) . . . 7_556 ?
C5 Rh1 C1 C2 117.35(18) . . . . ?
C5 Rh1 C1 C10 -121.0(3) . . . . ?
C5 Rh1 C2 C1 -37.92(12) . . . . ?
C5 Rh1 C2 C3 80.60(13) . . . . ?
C5 Rh1 C2 C6 -159.1(3) . . . . ?
C5 Rh1 C3 C2 -81.03(13) . . . . ?
C5 Rh1 C3 C4 38.68(12) . . . . ?
C5 Rh1 C3 C7 159.1(3) . . . . ?
C5 Rh1 C4 C3 -116.57(18) . . . . ?
C5 Rh1 C4 C8 121.2(2) . . . . ?
C5 C1 C2 Rh1 62.02(13) . . . . ?
C5 C1 C2 C3 1.5(2) . . . . ?
C5 C1 C2 C6 -176.0(2) . . . . ?
C5 C1 C10 C11 87.8(3) . . . . ?
C6 C2 C3 Rh1 -122.7(2) . . . . ?
C6 C2 C3 C4 178.3(2) . . . . ?
C6 C2 C3 C7 -1.6(3) . . . . ?
C7 C3 C4 Rh1 -120.4(2) . . . . ?
C7 C3 C4 C5 177.3(2) . . . . ?
C7 C3 C4 C8 1.8(3) . . . . ?
C8 C4 C5 Rh1 -122.0(2) . . . . ?
C8 C4 C5 C1 179.1(2) . . . . ?
C8 C4 C5 C9 -0.1(3) . . . . ?
C10 C1 C2 Rh1 -121.5(2) . . . . ?
C10 C1 C2 C3 178.07(19) . . . . ?
C10 C1 C2 C6 0.5(3) . . . . ?
C10 C1 C5 Rh1 121.6(2) . . . . ?
C10 C1 C5 C4 -179.70(19) . . . . ?
C10 C1 C5 C9 -0.4(3) . . . . ?
C10 C11 C12 C13 71.5(4) . . . . ?
C11 C12 C13 C14A -172.4(4) . . . . ?
C11 C12 C13 C14B 161.9(5) . . . . ?
C12 C13 C14A C15A 173.9(5) . . . . ?
C12 C13 C14B C15B -175.1(6) . . . . ?
C13 C14A C15A C16A 174.1(5) . . . . ?
C13 C14B C15B C16B 174.6(8) . . . . ?
C14A C13 C14B C15B 92.9(12) . . . . ?
C14A C15A C16A C17A -68.7(8) . . . . ?
C14B C13 C14A C15A -87.8(11) . . . . ?
C14B C15B C16B C17B 60.2(11) . . . . ?
C15A C16A C17A C18 -175.2(5) . . . . ?
C15B C16B C17B C18 175.3(6) . . . . ?
C16A C17A C18 C17B -31.2(8) . . . . ?
C16A C17A C18 O1 -64.7(6) . . . . ?
C16B C17B C18 C17A 26.5(7) . . . . ?
C16B C17B C18 O1 177.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 947905'
_audit_update_record             
;
2015-12-11 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H28 Cl2 N O Rh'
_chemical_formula_sum            'C19 H28 Cl2 N O Rh'
_chemical_formula_weight         460.23

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4947(8)
_cell_length_b                   8.6089(9)
_cell_length_c                   17.0185(19)
_cell_angle_alpha                87.753(5)
_cell_angle_beta                 77.318(5)
_cell_angle_gamma                72.771(5)
_cell_volume                     1022.80(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8078
_cell_measurement_theta_min      2.455
_cell_measurement_theta_max      28.004

_exptl_crystal_description       Fragment
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7552
_exptl_absorpt_correction_T_max  0.8522
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2002). SADABS v. 2.03. University of Gottingen, Germany.
;
_exptl_special_details           
; 
 Rotating anode power 4 kW. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26416
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         28.09
_reflns_number_total             4882
_reflns_number_gt                4351
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0255P)²+0.1483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4882
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.010935(18) 0.370873(16) 0.199008(7) 0.01691(5) Uani 1 1 d . . .
Cl1 Cl -0.28410(6) 0.36848(6) 0.29517(3) 0.02578(10) Uani 1 1 d . . .
Cl2 Cl -0.12553(6) 0.32673(5) 0.08723(2) 0.02390(10) Uani 1 1 d . . .
O1 O 0.4073(3) -0.1399(2) 0.56325(9) 0.0431(4) Uani 1 1 d . . .
N1 N -0.1173(2) 0.62841(18) 0.19156(8) 0.0197(3) Uani 1 1 d . . .
C1 C 0.1900(2) 0.1826(2) 0.26135(10) 0.0219(4) Uani 1 1 d . . .
C2 C 0.2524(2) 0.1494(2) 0.17587(10) 0.0209(4) Uani 1 1 d . . .
C3 C 0.3099(2) 0.2887(2) 0.13808(10) 0.0223(4) Uani 1 1 d . . .
C4 C 0.2874(2) 0.4035(2) 0.20164(11) 0.0226(4) Uani 1 1 d . . .
C5 C 0.2080(3) 0.3417(2) 0.27785(11) 0.0234(4) Uani 1 1 d . . .
C6 C 0.2649(3) -0.0035(3) 0.13217(14) 0.0312(4) Uani 1 1 d . . .
C7 C 0.3925(3) 0.3019(3) 0.04980(12) 0.0322(5) Uani 1 1 d . . .
C8 C 0.3377(3) 0.5611(3) 0.18925(15) 0.0325(5) Uani 1 1 d . . .
C9 C 0.1676(4) 0.4190(3) 0.36041(13) 0.0357(5) Uani 1 1 d . . .
C10 C 0.1184(3) 0.0725(3) 0.32393(12) 0.0275(4) Uani 1 1 d . . .
C11 C 0.2843(3) -0.0506(2) 0.35431(11) 0.0243(4) Uani 1 1 d . . .
C12 C 0.2109(3) -0.1521(2) 0.42389(11) 0.0276(4) Uani 1 1 d . . .
C13 C 0.3697(3) -0.2898(2) 0.44972(11) 0.0266(4) Uani 1 1 d . . .
C14 C 0.5043(3) -0.2300(3) 0.48884(11) 0.0308(4) Uani 1 1 d . . .
C31 C -0.1856(3) 0.7231(2) 0.26024(11) 0.0248(4) Uani 1 1 d . . .
C32 C -0.2405(3) 0.8921(2) 0.25906(13) 0.0277(4) Uani 1 1 d . . .
C33 C -0.2281(3) 0.9695(2) 0.18518(13) 0.0307(4) Uani 1 1 d . . .
C34 C -0.1596(3) 0.8735(2) 0.11495(12) 0.0294(4) Uani 1 1 d . . .
C35 C -0.1058(3) 0.7040(2) 0.11997(11) 0.0232(4) Uani 1 1 d . . .
H1 H 0.365(4) -0.203(4) 0.5925(17) 0.065(9) Uiso 1 1 d . . .
H6A H 0.188(3) -0.067(3) 0.1649(14) 0.039(6) Uiso 1 1 d . . .
H6B H 0.391(4) -0.070(3) 0.1172(14) 0.050(7) Uiso 1 1 d . . .
H6C H 0.226(3) 0.016(3) 0.0823(15) 0.046(7) Uiso 1 1 d . . .
H7A H 0.356(4) 0.227(3) 0.0149(16) 0.058(8) Uiso 1 1 d . . .
H7B H 0.522(4) 0.270(3) 0.0390(14) 0.049(7) Uiso 1 1 d . . .
H7C H 0.352(4) 0.403(3) 0.0341(15) 0.050(7) Uiso 1 1 d . . .
H8A H 0.467(3) 0.540(3) 0.1884(13) 0.040(6) Uiso 1 1 d . . .
H8B H 0.311(3) 0.614(3) 0.1395(15) 0.048(7) Uiso 1 1 d . . .
H8C H 0.263(3) 0.636(3) 0.2312(15) 0.045(7) Uiso 1 1 d . . .
H9A H 0.146(4) 0.533(4) 0.3573(17) 0.072(9) Uiso 1 1 d . . .
H9B H 0.273(4) 0.378(4) 0.3842(17) 0.071(9) Uiso 1 1 d . . .
H9C H 0.058(4) 0.405(3) 0.3942(15) 0.045(7) Uiso 1 1 d . . .
H10A H 0.041(3) 0.016(3) 0.3007(12) 0.030(5) Uiso 1 1 d . . .
H10B H 0.029(3) 0.140(2) 0.3687(12) 0.026(5) Uiso 1 1 d . . .
H11A H 0.365(3) -0.123(3) 0.3078(12) 0.028(5) Uiso 1 1 d . . .
H11B H 0.363(3) 0.007(2) 0.3714(12) 0.026(5) Uiso 1 1 d . . .
H12A H 0.110(3) -0.193(3) 0.4080(13) 0.035(6) Uiso 1 1 d . . .
H12B H 0.144(3) -0.078(3) 0.4738(13) 0.030(5) Uiso 1 1 d . . .
H13A H 0.304(3) -0.360(2) 0.4913(12) 0.025(5) Uiso 1 1 d . . .
H13B H 0.447(3) -0.365(2) 0.4038(12) 0.024(5) Uiso 1 1 d . . .
H14A H 0.617(3) -0.328(3) 0.4968(13) 0.040(6) Uiso 1 1 d . . .
H14B H 0.563(3) -0.154(3) 0.4543(13) 0.034(6) Uiso 1 1 d . . .
H31 H -0.197(3) 0.664(2) 0.3100(12) 0.028(5) Uiso 1 1 d . . .
H32 H -0.286(3) 0.947(3) 0.3042(13) 0.033(6) Uiso 1 1 d . . .
H33 H -0.266(3) 1.084(3) 0.1817(13) 0.036(6) Uiso 1 1 d . . .
H34 H -0.142(3) 0.916(3) 0.0640(14) 0.039(6) Uiso 1 1 d . . .
H35 H -0.054(3) 0.636(2) 0.0739(12) 0.025(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 2.1504(15) . ?
Rh1 C5 2.1608(17) . ?
Rh1 C3 2.1668(18) . ?
Rh1 C1 2.1809(17) . ?
Rh1 C4 2.1821(17) . ?
Rh1 C2 2.1834(17) . ?
Rh1 Cl2 2.4394(5) . ?
Rh1 Cl1 2.4502(5) . ?
O1 C14 1.440(2) . ?
O1 H1 0.81(3) . ?
N1 C35 1.356(2) . ?
N1 C31 1.363(2) . ?
C1 C2 1.439(2) . ?
C1 C5 1.459(3) . ?
C1 C10 1.514(2) . ?
C2 C3 1.470(3) . ?
C2 C6 1.506(3) . ?
C3 C4 1.442(3) . ?
C3 C7 1.508(3) . ?
C4 C5 1.454(2) . ?
C4 C8 1.508(3) . ?
C5 C9 1.509(3) . ?
C6 H6A 0.98(2) . ?
C6 H6B 0.94(3) . ?
C6 H6C 0.95(2) . ?
C7 H7A 1.02(3) . ?
C7 H7B 0.91(3) . ?
C7 H7C 0.89(3) . ?
C8 H8A 0.93(2) . ?
C8 H8B 0.98(2) . ?
C8 H8C 0.94(3) . ?
C9 H9A 0.95(3) . ?
C9 H9B 0.93(3) . ?
C9 H9C 0.93(3) . ?
C10 C11 1.548(3) . ?
C10 H10A 1.01(2) . ?
C10 H10B 0.97(2) . ?
C11 C12 1.544(3) . ?
C11 H11A 0.99(2) . ?
C11 H11B 0.97(2) . ?
C12 C13 1.539(3) . ?
C12 H12A 1.01(2) . ?
C12 H12B 1.02(2) . ?
C13 C14 1.535(3) . ?
C13 H13A 1.05(2) . ?
C13 H13B 0.99(2) . ?
C14 H14A 1.03(2) . ?
C14 H14B 1.00(2) . ?
C31 C32 1.390(3) . ?
C31 H31 0.97(2) . ?
C32 C33 1.398(3) . ?
C32 H32 0.86(2) . ?
C33 C34 1.390(3) . ?
C33 H33 0.95(2) . ?
C34 C35 1.399(3) . ?
C34 H34 0.93(2) . ?
C35 H35 0.94(2) . ?

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 C5 106.40(6) . . ?
N1 Rh1 C3 113.36(6) . . ?
C5 Rh1 C3 65.83(7) . . ?
N1 Rh1 C1 144.89(6) . . ?
C5 Rh1 C1 39.27(7) . . ?
C3 Rh1 C1 65.64(7) . . ?
N1 Rh1 C4 91.94(6) . . ?
C5 Rh1 C4 39.12(7) . . ?
C3 Rh1 C4 38.73(7) . . ?
C1 Rh1 C4 65.21(7) . . ?
N1 Rh1 C2 152.82(6) . . ?
C5 Rh1 C2 65.39(7) . . ?
C3 Rh1 C2 39.50(7) . . ?
C1 Rh1 C2 38.51(6) . . ?
C4 Rh1 C2 65.05(7) . . ?
N1 Rh1 Cl2 89.08(4) . . ?
C5 Rh1 Cl2 160.78(5) . . ?
C3 Rh1 Cl2 97.87(5) . . ?
C1 Rh1 Cl2 126.02(5) . . ?
C4 Rh1 Cl2 131.49(5) . . ?
C2 Rh1 Cl2 95.64(5) . . ?
N1 Rh1 Cl1 86.91(4) . . ?
C5 Rh1 Cl1 101.41(5) . . ?
C3 Rh1 Cl1 158.04(5) . . ?
C1 Rh1 Cl1 93.03(5) . . ?
C4 Rh1 Cl1 137.95(5) . . ?
C2 Rh1 Cl1 119.70(5) . . ?
Cl2 Rh1 Cl1 90.533(17) . . ?
C14 O1 H1 105(2) . . ?
C35 N1 C31 117.93(15) . . ?
C35 N1 Rh1 121.66(12) . . ?
C31 N1 Rh1 119.60(12) . . ?
C2 C1 C5 108.12(15) . . ?
C2 C1 C10 126.42(17) . . ?
C5 C1 C10 125.46(17) . . ?
C2 C1 Rh1 70.84(10) . . ?
C5 C1 Rh1 69.62(9) . . ?
C10 C1 Rh1 125.32(12) . . ?
C1 C2 C3 108.18(15) . . ?
C1 C2 C6 126.45(17) . . ?
C3 C2 C6 125.33(17) . . ?
C1 C2 Rh1 70.65(10) . . ?
C3 C2 Rh1 69.64(10) . . ?
C6 C2 Rh1 127.14(13) . . ?
C4 C3 C2 107.42(15) . . ?
C4 C3 C7 126.48(17) . . ?
C2 C3 C7 125.93(17) . . ?
C4 C3 Rh1 71.21(10) . . ?
C2 C3 Rh1 70.86(10) . . ?
C7 C3 Rh1 127.03(13) . . ?
C3 C4 C5 108.59(15) . . ?
C3 C4 C8 124.71(17) . . ?
C5 C4 C8 126.70(17) . . ?
C3 C4 Rh1 70.06(10) . . ?
C5 C4 Rh1 69.65(10) . . ?
C8 C4 Rh1 125.79(13) . . ?
C4 C5 C1 107.61(15) . . ?
C4 C5 C9 126.77(18) . . ?
C1 C5 C9 125.40(18) . . ?
C4 C5 Rh1 71.23(9) . . ?
C1 C5 Rh1 71.11(9) . . ?
C9 C5 Rh1 127.22(14) . . ?
C2 C6 H6A 112.1(13) . . ?
C2 C6 H6B 111.5(15) . . ?
H6A C6 H6B 108(2) . . ?
C2 C6 H6C 113.4(15) . . ?
H6A C6 H6C 107.6(19) . . ?
H6B C6 H6C 103(2) . . ?
C3 C7 H7A 111.6(14) . . ?
C3 C7 H7B 111.4(15) . . ?
H7A C7 H7B 105(2) . . ?
C3 C7 H7C 110.8(17) . . ?
H7A C7 H7C 109(2) . . ?
H7B C7 H7C 109(2) . . ?
C4 C8 H8A 108.7(14) . . ?
C4 C8 H8B 113.5(14) . . ?
H8A C8 H8B 109(2) . . ?
C4 C8 H8C 109.7(15) . . ?
H8A C8 H8C 111(2) . . ?
H8B C8 H8C 106(2) . . ?
C5 C9 H9A 111.1(18) . . ?
C5 C9 H9B 110.3(18) . . ?
H9A C9 H9B 107(2) . . ?
C5 C9 H9C 112.7(15) . . ?
H9A C9 H9C 106(2) . . ?
H9B C9 H9C 110(2) . . ?
C1 C10 C11 111.90(15) . . ?
C1 C10 H10A 109.1(11) . . ?
C11 C10 H10A 111.5(12) . . ?
C1 C10 H10B 108.3(12) . . ?
C11 C10 H10B 110.3(11) . . ?
H10A C10 H10B 105.4(16) . . ?
C12 C11 C10 112.09(16) . . ?
C12 C11 H11A 110.2(12) . . ?
C10 C11 H11A 107.5(11) . . ?
C12 C11 H11B 110.2(12) . . ?
C10 C11 H11B 109.3(12) . . ?
H11A C11 H11B 107.3(16) . . ?
C13 C12 C11 114.16(16) . . ?
C13 C12 H12A 112.7(12) . . ?
C11 C12 H12A 108.1(12) . . ?
C13 C12 H12B 106.2(11) . . ?
C11 C12 H12B 109.0(12) . . ?
H12A C12 H12B 106.4(17) . . ?
C14 C13 C12 113.97(17) . . ?
C14 C13 H13A 108.3(11) . . ?
C12 C13 H13A 107.9(11) . . ?
C14 C13 H13B 108.7(11) . . ?
C12 C13 H13B 111.5(11) . . ?
H13A C13 H13B 106.1(16) . . ?
O1 C14 C13 112.63(17) . . ?
O1 C14 H14A 111.5(12) . . ?
C13 C14 H14A 109.5(13) . . ?
O1 C14 H14B 104.7(12) . . ?
C13 C14 H14B 112.9(12) . . ?
H14A C14 H14B 105.4(17) . . ?
N1 C31 C32 122.41(17) . . ?
N1 C31 H31 115.3(12) . . ?
C32 C31 H31 122.3(12) . . ?
C31 C32 C33 119.50(18) . . ?
C31 C32 H32 118.9(14) . . ?
C33 C32 H32 121.5(14) . . ?
C34 C33 C32 118.30(18) . . ?
C34 C33 H33 119.5(13) . . ?
C32 C33 H33 122.2(13) . . ?
C33 C34 C35 119.58(18) . . ?
C33 C34 H34 123.1(14) . . ?
C35 C34 H34 117.3(14) . . ?
N1 C35 C34 122.26(17) . . ?
N1 C35 H35 116.0(12) . . ?
C34 C35 H35 121.7(12) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.09
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_sjl196
_database_code_depnum_ccdc_archive 'CCDC 947906'
_audit_update_record             
;
2015-12-11 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_audit_creation_date             2015-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H31 Cl2 Ir N2 O2, C H2 Cl2'
_chemical_formula_sum            'C27 H33 Cl4 Ir N2 O2'
_chemical_formula_weight         751.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ir Ir -1.4442 7.9887 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   24.353(3)
_cell_length_b                   16.197(2)
_cell_length_c                   14.631(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.344(7)
_cell_angle_gamma                90.00
_cell_volume                     5761.3(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7989
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.415
_exptl_absorpt_coefficient_mu    5.033
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1174 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.5747.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_special_details           
; 
 Rotating anode power 4 kW. 
;
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            285232
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         2.02
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_number_gt                14621
_reflns_number_total             17410
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.602
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         17410
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0255P)²+14.3636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          
;
 Residual electron density was modelled as dichloromethane solvent. One molecule
 was modelled across two positions in an 87:13 ratio. The minor disordered
 component was refined isotropically.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4B-C15B
 1.74 with sigma of 0.01
 Cl3B-C15B
 1.74 with sigma of 0.01
 Cl4-C15 = Cl3-C15
 1.74 with sigma of 0.01
3. Others
 Fixed Sof: Cl3(0.87) Cl4(0.87) C15(0.87) H15A(0.87) H15B(0.87) Cl4B(0.13)
 Cl3B(0.13) C15B(0.13) H15E(0.13) H15F(0.13)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10A(H10C,H10D), C11(H11A,H11B), C11A(H11C,H11D), C12(H12A,
 H12B), C12A(H12C,H12D), C13(H13A,H13B), C13A(H13C,H13D), C14(H14A,H14B),
 C14A(H14C,H14D), C15(H15A,H15B), C15A(H15C,H15D), C15B(H15E,H15F)
4.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C31A(H31A), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34(H34),
 C34A(H34A), C38(H38), C38A(H38A), C40(H40), C40A(H40A), C41(H41), C41A(H41A),
 C42(H42), C42A(H42A)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC), C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC),
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ir1 Ir 0.114646(4) 0.384623(7) -0.332728(7) 0.01649(3) Uani 1 d . . .
Ir1A Ir 0.389760(4) 0.634066(7) 0.330488(7) 0.01643(3) Uani 1 d . . .
Cl1A Cl 0.32775(3) 0.73312(5) 0.39718(5) 0.02512(14) Uani 1 d . . .
Cl2 Cl 0.00790(4) 0.09890(5) -0.51524(6) 0.03247(16) Uani 1 d . . .
Cl1 Cl 0.17838(3) 0.28993(5) -0.40167(5) 0.02434(13) Uani 1 d . . .
Cl2A Cl 0.51052(4) 0.89809(5) 0.53164(6) 0.03288(17) Uani 1 d . . .
Cl3 Cl 0.19561(5) 0.79608(10) -0.35793(11) 0.0628(4) Uani 0.87 d A 1 D
Cl3A Cl 0.68498(6) 0.70566(11) 0.72968(11) 0.0821(5) Uani 1 d . . .
Cl4 Cl 0.15590(9) 0.72822(12) -0.18577(18) 0.0943(6) Uani 0.87 d A 1 D
Cl4A Cl 0.64619(10) 0.72445(15) 0.91189(14) 0.1174(8) Uani 1 d . . .
O1 O 0.14321(11) 0.52050(19) 0.25820(16) 0.0392(6) Uani 1 d . . .
H1 H 0.1209 0.5015 0.2945 0.047 Uiso 1 calc . . GR
O1A O 0.34814(13) 0.4693(2) -0.26932(17) 0.0476(7) Uani 1 d . . .
H1A H 0.3686 0.4947 -0.3040 0.057 Uiso 1 calc . . GR
O2 O 0.07972(10) 0.46956(15) -0.60328(14) 0.0287(5) Uani 1 d . . .
O2A O 0.41106(9) 0.53802(15) 0.59902(14) 0.0273(5) Uani 1 d . . .
N1 N 0.16188(10) 0.47818(15) -0.39249(16) 0.0210(5) Uani 1 d . . .
N1A N 0.33634(10) 0.54307(15) 0.38092(16) 0.0201(5) Uani 1 d . . .
N2 N 0.07657(10) 0.39774(15) -0.46548(15) 0.0183(4) Uani 1 d . . .
N2A N 0.42254(10) 0.61221(15) 0.46506(16) 0.0190(4) Uani 1 d . . .
C1 C 0.12124(12) 0.42220(19) -0.18786(19) 0.0225(6) Uani 1 d . . .
C1A C 0.38458(12) 0.60807(19) 0.18244(19) 0.0223(6) Uani 1 d . . .
C2 C 0.06676(12) 0.44330(19) -0.22972(19) 0.0218(5) Uani 1 d . . .
C2A C 0.43474(12) 0.57228(19) 0.22658(19) 0.0226(6) Uani 1 d . . .
C3 C 0.04008(12) 0.36614(19) -0.25703(19) 0.0222(6) Uani 1 d . . .
C3A C 0.46828(12) 0.63941(19) 0.26352(19) 0.0216(5) Uani 1 d . . .
C4 C 0.07787(13) 0.29929(19) -0.23817(19) 0.0230(6) Uani 1 d . . .
C4A C 0.43832(12) 0.71612(18) 0.24806(19) 0.0204(5) Uani 1 d . . .
C5 C 0.12851(12) 0.3344(2) -0.19406(19) 0.0238(6) Uani 1 d . . .
C5A C 0.38702(12) 0.69587(19) 0.19595(19) 0.0219(5) Uani 1 d . . .
C6 C 0.03979(14) 0.5269(2) -0.2305(2) 0.0287(6) Uani 1 d . . .
H6A H 0.0226 0.5358 -0.1723 0.043 Uiso 1 calc . . GR
H6B H 0.0116 0.5297 -0.2810 0.043 Uiso 1 calc . . GR
H6C H 0.0675 0.5697 -0.2386 0.043 Uiso 1 calc . . GR
C6A C 0.45202(17) 0.4828(2) 0.2227(2) 0.0354(8) Uani 1 d . . .
H6AA H 0.4688 0.4721 0.1646 0.053 Uiso 1 calc . . GR
H6AB H 0.4197 0.4473 0.2273 0.053 Uiso 1 calc . . GR
H6AC H 0.4787 0.4710 0.2737 0.053 Uiso 1 calc . . GR
C7 C -0.01832(13) 0.3582(2) -0.2968(2) 0.0295(7) Uani 1 d . . .
H7A H -0.0224 0.3061 -0.3306 0.044 Uiso 1 calc . . GR
H7B H -0.0268 0.4045 -0.3384 0.044 Uiso 1 calc . . GR
H7C H -0.0437 0.3589 -0.2472 0.044 Uiso 1 calc . . GR
C7A C 0.52537(13) 0.6313(2) 0.3074(2) 0.0307(7) Uani 1 d . . .
H7AA H 0.5276 0.5816 0.3456 0.046 Uiso 1 calc . . GR
H7AB H 0.5339 0.6800 0.3455 0.046 Uiso 1 calc . . GR
H7AC H 0.5519 0.6272 0.2597 0.046 Uiso 1 calc . . GR
C8 C 0.06755(16) 0.2086(2) -0.2523(2) 0.0333(7) Uani 1 d . . .
H8A H 0.0593 0.1830 -0.1940 0.050 Uiso 1 calc . . GR
H8B H 0.1003 0.1827 -0.2756 0.050 Uiso 1 calc . . GR
H8C H 0.0362 0.2009 -0.2967 0.050 Uiso 1 calc . . GR
C8A C 0.45810(14) 0.8021(2) 0.2703(2) 0.0296(7) Uani 1 d . . .
H8AA H 0.4910 0.7994 0.3120 0.044 Uiso 1 calc . . GR
H8AB H 0.4292 0.8327 0.2995 0.044 Uiso 1 calc . . GR
H8AC H 0.4670 0.8303 0.2138 0.044 Uiso 1 calc . . GR
C9 C 0.17770(15) 0.2843(2) -0.1591(2) 0.0335(7) Uani 1 d . . .
H9A H 0.1707 0.2610 -0.0991 0.050 Uiso 1 calc . . GR
H9B H 0.2102 0.3200 -0.1534 0.050 Uiso 1 calc . . GR
H9C H 0.1841 0.2395 -0.2021 0.050 Uiso 1 calc . . GR
C9A C 0.34576(14) 0.7596(2) 0.1604(2) 0.0297(7) Uani 1 d . . .
H9AA H 0.3609 0.7902 0.1099 0.045 Uiso 1 calc . . GR
H9AB H 0.3379 0.7979 0.2098 0.045 Uiso 1 calc . . GR
H9AC H 0.3117 0.7319 0.1385 0.045 Uiso 1 calc . . GR
C10 C 0.16111(13) 0.4853(2) -0.1451(2) 0.0272(6) Uani 1 d . . .
H10A H 0.1580 0.5371 -0.1809 0.033 Uiso 1 calc . . R
H10B H 0.1991 0.4643 -0.1487 0.033 Uiso 1 calc . . R
C10A C 0.34063(14) 0.5613(2) 0.1274(2) 0.0296(7) Uani 1 d . . .
H10C H 0.3061 0.5937 0.1251 0.035 Uiso 1 calc . . R
H10D H 0.3336 0.5084 0.1585 0.035 Uiso 1 calc . . R
C11 C 0.15081(14) 0.5046(2) -0.0437(2) 0.0289(6) Uani 1 d . . .
H11A H 0.1737 0.5524 -0.0234 0.035 Uiso 1 calc . . R
H11B H 0.1118 0.5203 -0.0392 0.035 Uiso 1 calc . . R
C11A C 0.35680(14) 0.5433(3) 0.0280(2) 0.0334(7) Uani 1 d . . .
H11C H 0.3635 0.5960 -0.0038 0.040 Uiso 1 calc . . R
H11D H 0.3911 0.5105 0.0296 0.040 Uiso 1 calc . . R
C12 C 0.16398(14) 0.4318(2) 0.0204(2) 0.0300(7) Uani 1 d . . .
H12A H 0.1968 0.4030 -0.0005 0.036 Uiso 1 calc . . R
H12B H 0.1329 0.3924 0.0153 0.036 Uiso 1 calc . . R
C12A C 0.31028(16) 0.4954(3) -0.0246(2) 0.0423(9) Uani 1 d . . .
H12C H 0.2795 0.5339 -0.0398 0.051 Uiso 1 calc . . R
H12D H 0.2965 0.4522 0.0162 0.051 Uiso 1 calc . . R
C13 C 0.17485(14) 0.4558(2) 0.1225(2) 0.0307(7) Uani 1 d . . .
H13A H 0.1854 0.4054 0.1576 0.037 Uiso 1 calc . . R
H13B H 0.2065 0.4942 0.1276 0.037 Uiso 1 calc . . R
C13A C 0.32730(15) 0.4541(2) -0.1139(2) 0.0349(7) Uani 1 d . . .
H13C H 0.3571 0.4140 -0.0984 0.042 Uiso 1 calc . . R
H13D H 0.2955 0.4228 -0.1411 0.042 Uiso 1 calc . . R
C14 C 0.12655(14) 0.4958(2) 0.1660(2) 0.0306(7) Uani 1 d . . .
H14A H 0.1140 0.5446 0.1298 0.037 Uiso 1 calc . . R
H14B H 0.0956 0.4562 0.1669 0.037 Uiso 1 calc . . R
C14A C 0.3464(2) 0.5129(3) -0.1836(3) 0.0496(11) Uani 1 d . . .
H14C H 0.3209 0.5604 -0.1903 0.060 Uiso 1 calc . . R
H14D H 0.3835 0.5341 -0.1645 0.060 Uiso 1 calc . . R
C15 C 0.1990(2) 0.8012(3) -0.2367(3) 0.0520(13) Uani 0.87 d A 1 D
H15A H 0.1884 0.8574 -0.2179 0.062 Uiso 0.87 calc A 1 R
H15B H 0.2375 0.7917 -0.2135 0.062 Uiso 0.87 calc A 1 R
C15A C 0.67971(18) 0.7711(3) 0.8243(3) 0.0510(11) Uani 1 d . . .
H15C H 0.7171 0.7878 0.8475 0.061 Uiso 1 calc . . R
H15D H 0.6595 0.8216 0.8045 0.061 Uiso 1 calc . . R
C31 C 0.20839(13) 0.5127(2) -0.3538(2) 0.0280(6) Uani 1 d . . .
H31 H 0.2232 0.4921 -0.2968 0.034 Uiso 1 calc . . R
C31A C 0.29030(12) 0.5135(2) 0.3357(2) 0.0256(6) Uani 1 d . . .
H31A H 0.2792 0.5364 0.2777 0.031 Uiso 1 calc . . R
C32 C 0.23521(14) 0.5777(2) -0.3957(2) 0.0332(7) Uani 1 d . . .
H32 H 0.2675 0.6012 -0.3670 0.040 Uiso 1 calc . . R
C32A C 0.25869(13) 0.4507(2) 0.3712(2) 0.0290(6) Uani 1 d . . .
H32A H 0.2265 0.4315 0.3380 0.035 Uiso 1 calc . . R
C33 C 0.21436(15) 0.6074(2) -0.4794(2) 0.0329(7) Uani 1 d . . .
H33 H 0.2312 0.6529 -0.5076 0.039 Uiso 1 calc . . R
C33A C 0.27486(14) 0.4165(2) 0.4559(2) 0.0295(7) Uani 1 d . . .
H33A H 0.2550 0.3718 0.4800 0.035 Uiso 1 calc . . R
C34 C 0.16809(14) 0.5694(2) -0.5215(2) 0.0283(6) Uani 1 d . . .
H34 H 0.1536 0.5878 -0.5796 0.034 Uiso 1 calc . . R
C34A C 0.32091(13) 0.44928(19) 0.5048(2) 0.0259(6) Uani 1 d . . .
H34A H 0.3320 0.4283 0.5636 0.031 Uiso 1 calc . . R
C35 C 0.14328(12) 0.50398(18) -0.47737(19) 0.0207(5) Uani 1 d . . .
C35A C 0.35053(12) 0.51352(18) 0.46599(19) 0.0205(5) Uani 1 d . . .
C36 C 0.09594(12) 0.45545(18) -0.52169(19) 0.0202(5) Uani 1 d . . .
C36A C 0.39843(12) 0.55520(18) 0.51690(19) 0.0201(5) Uani 1 d . . .
C37 C 0.03374(11) 0.34437(18) -0.50113(18) 0.0181(5) Uani 1 d . . .
C37A C 0.46798(11) 0.65825(18) 0.50585(18) 0.0186(5) Uani 1 d . . .
C38 C 0.04102(12) 0.25853(18) -0.49317(19) 0.0205(5) Uani 1 d . . .
H38 H 0.0742 0.2363 -0.4662 0.025 Uiso 1 calc . . R
C38A C 0.46637(12) 0.74494(18) 0.50214(19) 0.0210(5) Uani 1 d . . .
H38A H 0.4351 0.7727 0.4751 0.025 Uiso 1 calc . . R
C39 C -0.00141(13) 0.20662(18) -0.5256(2) 0.0231(6) Uani 1 d . . .
C39A C 0.51155(13) 0.78941(19) 0.5389(2) 0.0235(6) Uani 1 d . . .
C40 C -0.05074(13) 0.2363(2) -0.5666(2) 0.0286(6) Uani 1 d . . .
H40 H -0.0791 0.1995 -0.5880 0.034 Uiso 1 calc . . R
C40A C 0.55791(13) 0.7509(2) 0.5811(2) 0.0272(6) Uani 1 d . . .
H40A H 0.5879 0.7824 0.6067 0.033 Uiso 1 calc . . R
C41 C -0.05720(13) 0.3218(2) -0.5753(2) 0.0280(6) Uani 1 d . . .
H41 H -0.0902 0.3435 -0.6035 0.034 Uiso 1 calc . . R
C41A C 0.55865(12) 0.6647(2) 0.5844(2) 0.0264(6) Uani 1 d . . .
H41A H 0.5897 0.6372 0.6124 0.032 Uiso 1 calc . . R
C42 C -0.01551(12) 0.37597(19) -0.5430(2) 0.0227(6) Uani 1 d . . .
H42 H -0.0205 0.4339 -0.5492 0.027 Uiso 1 calc . . R
C42A C 0.51444(12) 0.61815(19) 0.5472(2) 0.0230(6) Uani 1 d . . .
H42A H 0.5157 0.5596 0.5498 0.028 Uiso 1 calc . . R
Cl4B Cl 0.1447(5) 0.7253(9) -0.1118(10) 0.080(3) Uiso 0.13 d B 2 D
Cl3B Cl 0.1868(7) 0.7323(11) -0.2978(11) 0.103(4) Uiso 0.13 d B 2 D
C15B C 0.1828(17) 0.7778(19) -0.1905(15) 0.065(11) Uiso 0.13 d B 2 D
H15E H 0.1668 0.8336 -0.1993 0.077 Uiso 0.13 calc B 2 R
H15F H 0.2207 0.7849 -0.1634 0.077 Uiso 0.13 calc B 2 R


_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 Cl1 2.4416(7) . ?
Ir1 N1 2.122(2) . ?
Ir1 N2 2.114(2) . ?
Ir1 C1 2.202(3) . ?
Ir1 C2 2.177(3) . ?
Ir1 C3 2.202(3) . ?
Ir1 C4 2.184(3) . ?
Ir1 C5 2.194(3) . ?
Ir1A Cl1A 2.4451(7) . ?
Ir1A N1A 2.126(2) . ?
Ir1A N2A 2.111(2) . ?
Ir1A C1A 2.203(3) . ?
Ir1A C2A 2.170(3) . ?
Ir1A C3A 2.201(3) . ?
Ir1A C4A 2.188(3) . ?
Ir1A C5A 2.206(3) . ?
Cl2 C39 1.765(3) . ?
Cl2A C39A 1.764(3) . ?
Cl3 C15 1.772(5) . ?
Cl3A C15A 1.754(4) . ?
Cl4 C15 1.774(5) . ?
Cl4A C15A 1.733(5) . ?
O1 H1 0.8400 . ?
O1 C14 1.442(4) . ?
O1A H1A 0.8400 . ?
O1A C14A 1.442(5) . ?
O2 C36 1.256(3) . ?
O2A C36A 1.254(3) . ?
N1 C31 1.356(4) . ?
N1 C35 1.363(4) . ?
N1A C31A 1.356(4) . ?
N1A C35A 1.359(4) . ?
N2 C36 1.348(4) . ?
N2 C37 1.430(3) . ?
N2A C36A 1.351(4) . ?
N2A C37A 1.435(4) . ?
C1 C2 1.469(4) . ?
C1 C5 1.437(4) . ?
C1 C10 1.519(4) . ?
C1A C2A 1.467(4) . ?
C1A C5A 1.436(4) . ?
C1A C10A 1.506(4) . ?
C2 C3 1.454(4) . ?
C2 C6 1.505(4) . ?
C2A C3A 1.446(4) . ?
C2A C6A 1.511(4) . ?
C3 C4 1.437(4) . ?
C3 C7 1.510(4) . ?
C3A C4A 1.452(4) . ?
C3A C7A 1.503(4) . ?
C4 C5 1.472(4) . ?
C4 C8 1.503(4) . ?
C4A C5A 1.462(4) . ?
C4A C8A 1.504(4) . ?
C5 C9 1.511(4) . ?
C5A C9A 1.511(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.551(4) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.557(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.528(5) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.541(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.552(4) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.546(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.515(5) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.491(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.400(4) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.394(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.393(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(5) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.399(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(4) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.404(4) . ?
C35 C36 1.510(4) . ?
C35A C36A 1.507(4) . ?
C37 C38 1.406(4) . ?
C37 C42 1.411(4) . ?
C37A C38A 1.406(4) . ?
C37A C42A 1.410(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(4) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.396(4) . ?
C39 C40 1.396(4) . ?
C39A C40A 1.401(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.400(5) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.397(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.403(4) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.398(4) . ?
C42 H42 0.9500 . ?
C42A H42A 0.9500 . ?
Cl4B C15B 1.743(10) . ?
Cl3B C15B 1.742(10) . ?
C15B H15E 0.9900 . ?
C15B H15F 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 Ir1 Cl1 84.57(7) . . ?
N1 Ir1 C1 100.86(10) . . ?
N1 Ir1 C2 107.38(10) . . ?
N1 Ir1 C3 141.93(11) . . ?
N1 Ir1 C4 164.83(10) . . ?
N1 Ir1 C5 126.04(11) . . ?
N2 Ir1 Cl1 86.50(7) . . ?
N2 Ir1 N1 76.63(9) . . ?
N2 Ir1 C1 149.34(10) . . ?
N2 Ir1 C2 111.61(10) . . ?
N2 Ir1 C3 98.36(10) . . ?
N2 Ir1 C4 118.14(10) . . ?
N2 Ir1 C5 157.33(11) . . ?
C1 Ir1 Cl1 123.97(8) . . ?
C2 Ir1 Cl1 159.94(8) . . ?
C2 Ir1 C1 39.19(11) . . ?
C2 Ir1 C3 38.78(11) . . ?
C2 Ir1 C4 65.28(11) . . ?
C2 Ir1 C5 65.26(11) . . ?
C3 Ir1 Cl1 133.25(8) . . ?
C3 Ir1 C1 64.50(11) . . ?
C4 Ir1 Cl1 99.10(8) . . ?
C4 Ir1 C1 64.84(11) . . ?
C4 Ir1 C3 38.26(11) . . ?
C4 Ir1 C5 39.29(11) . . ?
C5 Ir1 Cl1 94.69(8) . . ?
C5 Ir1 C1 38.17(12) . . ?
C5 Ir1 C3 64.62(11) . . ?
N1A Ir1A Cl1A 84.94(7) . . ?
N1A Ir1A C1A 101.98(10) . . ?
N1A Ir1A C2A 105.52(10) . . ?
N1A Ir1A C3A 138.32(10) . . ?
N1A Ir1A C4A 166.85(10) . . ?
N1A Ir1A C5A 129.56(10) . . ?
N2A Ir1A Cl1A 86.94(7) . . ?
N2A Ir1A N1A 76.46(9) . . ?
N2A Ir1A C1A 151.88(11) . . ?
N2A Ir1A C2A 113.41(10) . . ?
N2A Ir1A C3A 97.51(10) . . ?
N2A Ir1A C4A 115.40(10) . . ?
N2A Ir1A C5A 153.97(10) . . ?
C1A Ir1A Cl1A 121.10(8) . . ?
C1A Ir1A C5A 38.03(11) . . ?
C2A Ir1A Cl1A 158.61(8) . . ?
C2A Ir1A C1A 39.21(11) . . ?
C2A Ir1A C3A 38.63(11) . . ?
C2A Ir1A C4A 65.33(11) . . ?
C2A Ir1A C5A 64.80(11) . . ?
C3A Ir1A Cl1A 136.45(8) . . ?
C3A Ir1A C1A 64.61(11) . . ?
C3A Ir1A C5A 64.32(10) . . ?
C4A Ir1A Cl1A 100.82(8) . . ?
C4A Ir1A C1A 64.90(11) . . ?
C4A Ir1A C3A 38.64(11) . . ?
C4A Ir1A C5A 38.88(11) . . ?
C5A Ir1A Cl1A 94.07(8) . . ?
C14 O1 H1 109.5 . . ?
C14A O1A H1A 109.5 . . ?
C31 N1 Ir1 125.6(2) . . ?
C31 N1 C35 118.6(3) . . ?
C35 N1 Ir1 115.80(19) . . ?
C31A N1A Ir1A 125.5(2) . . ?
C31A N1A C35A 118.8(3) . . ?
C35A N1A Ir1A 115.71(19) . . ?
C36 N2 Ir1 118.68(19) . . ?
C36 N2 C37 118.1(2) . . ?
C37 N2 Ir1 123.09(18) . . ?
C36A N2A Ir1A 119.03(19) . . ?
C36A N2A C37A 118.1(2) . . ?
C37A N2A Ir1A 122.77(18) . . ?
C2 C1 Ir1 69.48(15) . . ?
C2 C1 C10 123.7(3) . . ?
C5 C1 Ir1 70.60(16) . . ?
C5 C1 C2 108.4(3) . . ?
C5 C1 C10 127.9(3) . . ?
C10 C1 Ir1 126.3(2) . . ?
C2A C1A Ir1A 69.16(15) . . ?
C2A C1A C10A 125.7(3) . . ?
C5A C1A Ir1A 71.09(16) . . ?
C5A C1A C2A 107.7(3) . . ?
C5A C1A C10A 126.5(3) . . ?
C10A C1A Ir1A 128.3(2) . . ?
C1 C2 Ir1 71.33(16) . . ?
C1 C2 C6 126.6(3) . . ?
C3 C2 Ir1 71.54(16) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 C6 125.7(3) . . ?
C6 C2 Ir1 129.7(2) . . ?
C1A C2A Ir1A 71.63(16) . . ?
C1A C2A C6A 126.1(3) . . ?
C3A C2A Ir1A 71.85(16) . . ?
C3A C2A C1A 107.8(3) . . ?
C3A C2A C6A 125.6(3) . . ?
C6A C2A Ir1A 128.4(2) . . ?
C2 C3 Ir1 69.69(16) . . ?
C2 C3 C7 125.1(3) . . ?
C4 C3 Ir1 70.20(16) . . ?
C4 C3 C2 108.9(3) . . ?
C4 C3 C7 126.0(3) . . ?
C7 C3 Ir1 127.1(2) . . ?
C2A C3A Ir1A 69.53(16) . . ?
C2A C3A C4A 108.5(2) . . ?
C2A C3A C7A 125.6(3) . . ?
C4A C3A Ir1A 70.19(15) . . ?
C4A C3A C7A 125.8(3) . . ?
C7A C3A Ir1A 127.8(2) . . ?
C3 C4 Ir1 71.54(16) . . ?
C3 C4 C5 107.7(3) . . ?
C3 C4 C8 127.6(3) . . ?
C5 C4 Ir1 70.71(16) . . ?
C5 C4 C8 124.5(3) . . ?
C8 C4 Ir1 127.1(2) . . ?
C3A C4A Ir1A 71.16(16) . . ?
C3A C4A C5A 107.2(3) . . ?
C3A C4A C8A 127.4(3) . . ?
C5A C4A Ir1A 71.24(16) . . ?
C5A C4A C8A 125.0(3) . . ?
C8A C4A Ir1A 128.3(2) . . ?
C1 C5 Ir1 71.23(16) . . ?
C1 C5 C4 107.9(3) . . ?
C1 C5 C9 127.4(3) . . ?
C4 C5 Ir1 70.00(15) . . ?
C4 C5 C9 124.7(3) . . ?
C9 C5 Ir1 126.0(2) . . ?
C1A C5A Ir1A 70.88(16) . . ?
C1A C5A C4A 108.7(2) . . ?
C1A C5A C9A 127.4(3) . . ?
C4A C5A Ir1A 69.88(15) . . ?
C4A C5A C9A 123.8(3) . . ?
C9A C5A Ir1A 127.0(2) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2A C6A H6AA 109.5 . . ?
C2A C6A H6AB 109.5 . . ?
C2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3A C7A H7AA 109.5 . . ?
C3A C7A H7AB 109.5 . . ?
C3A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5A C9A H9AA 109.5 . . ?
C5A C9A H9AB 109.5 . . ?
C5A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C1 C10 H10A 108.9 . . ?
C1 C10 H10B 108.9 . . ?
C1 C10 C11 113.2(3) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C1A C10A H10C 109.1 . . ?
C1A C10A H10D 109.1 . . ?
C1A C10A C11A 112.5(3) . . ?
H10C C10A H10D 107.8 . . ?
C11A C10A H10C 109.1 . . ?
C11A C10A H10D 109.1 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 113.0(3) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10A C11A H11C 109.7 . . ?
C10A C11A H11D 109.7 . . ?
H11C C11A H11D 108.2 . . ?
C12A C11A C10A 110.0(3) . . ?
C12A C11A H11C 109.7 . . ?
C12A C11A H11D 109.7 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C11 C12 C13 114.6(3) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11A C12A H12C 108.6 . . ?
C11A C12A H12D 108.6 . . ?
C11A C12A C13A 114.5(3) . . ?
H12C C12A H12D 107.6 . . ?
C13A C12A H12C 108.6 . . ?
C13A C12A H12D 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.7(3) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12A C13A H13C 108.7 . . ?
C12A C13A H13D 108.7 . . ?
H13C C13A H13D 107.6 . . ?
C14A C13A C12A 114.3(3) . . ?
C14A C13A H13C 108.7 . . ?
C14A C13A H13D 108.7 . . ?
O1 C14 C13 109.2(3) . . ?
O1 C14 H14A 109.8 . . ?
O1 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
O1A C14A C13A 107.9(3) . . ?
O1A C14A H14C 110.1 . . ?
O1A C14A H14D 110.1 . . ?
C13A C14A H14C 110.1 . . ?
C13A C14A H14D 110.1 . . ?
H14C C14A H14D 108.4 . . ?
Cl3 C15 Cl4 113.3(3) . . ?
Cl3 C15 H15A 108.9 . . ?
Cl3 C15 H15B 108.9 . . ?
Cl4 C15 H15A 108.9 . . ?
Cl4 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
Cl3A C15A H15C 109.1 . . ?
Cl3A C15A H15D 109.1 . . ?
Cl4A C15A Cl3A 112.3(3) . . ?
Cl4A C15A H15C 109.1 . . ?
Cl4A C15A H15D 109.1 . . ?
H15C C15A H15D 107.9 . . ?
N1 C31 H31 119.1 . . ?
N1 C31 C32 121.8(3) . . ?
C32 C31 H31 119.1 . . ?
N1A C31A H31A 118.8 . . ?
N1A C31A C32A 122.3(3) . . ?
C32A C31A H31A 118.8 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C31A C32A H32A 120.4 . . ?
C33A C32A C31A 119.2(3) . . ?
C33A C32A H32A 120.4 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(3) . . ?
C34 C33 H33 120.6 . . ?
C32A C33A H33A 120.6 . . ?
C32A C33A C34A 118.8(3) . . ?
C34A C33A H33A 120.6 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33A C34A H34A 120.3 . . ?
C33A C34A C35A 119.3(3) . . ?
C35A C34A H34A 120.3 . . ?
N1 C35 C34 121.6(3) . . ?
N1 C35 C36 115.9(2) . . ?
C34 C35 C36 122.5(3) . . ?
N1A C35A C34A 121.4(3) . . ?
N1A C35A C36A 116.3(2) . . ?
C34A C35A C36A 122.2(3) . . ?
O2 C36 N2 127.1(3) . . ?
O2 C36 C35 120.2(3) . . ?
N2 C36 C35 112.6(2) . . ?
O2A C36A N2A 126.8(3) . . ?
O2A C36A C35A 120.9(3) . . ?
N2A C36A C35A 112.2(2) . . ?
C38 C37 N2 118.8(2) . . ?
C38 C37 C42 119.6(3) . . ?
C42 C37 N2 121.5(3) . . ?
C38A C37A N2A 118.9(2) . . ?
C38A C37A C42A 119.8(3) . . ?
C42A C37A N2A 121.3(3) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 H38 120.6 . . ?
C37A C38A H38A 120.6 . . ?
C39A C38A C37A 118.7(3) . . ?
C39A C38A H38A 120.6 . . ?
C38 C39 Cl2 118.5(2) . . ?
C38 C39 C40 122.7(3) . . ?
C40 C39 Cl2 118.7(2) . . ?
C38A C39A Cl2A 118.9(2) . . ?
C38A C39A C40A 122.4(3) . . ?
C40A C39A Cl2A 118.7(2) . . ?
C39 C40 H40 121.0 . . ?
C39 C40 C41 118.0(3) . . ?
C41 C40 H40 121.0 . . ?
C39A C40A H40A 121.0 . . ?
C41A C40A C39A 118.0(3) . . ?
C41A C40A H40A 121.0 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C40A C41A H41A 119.4 . . ?
C40A C41A C42A 121.1(3) . . ?
C42A C41A H41A 119.4 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C41A C42A C37A 119.9(3) . . ?
C41A C42A H42A 120.0 . . ?
Cl4B C15B H15E 108.1 . . ?
Cl4B C15B H15F 108.1 . . ?
Cl3B C15B Cl4B 116.7(15) . . ?
Cl3B C15B H15E 108.1 . . ?
Cl3B C15B H15F 108.1 . . ?
H15E C15B H15F 107.3 . . ?

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
Ir1 N1 C31 C32 -176.1(2) . . . . ?
Ir1 N1 C35 C34 175.1(2) . . . . ?
Ir1 N1 C35 C36 -7.2(3) . . . . ?
Ir1 N2 C36 O2 177.2(2) . . . . ?
Ir1 N2 C36 C35 -0.9(3) . . . . ?
Ir1 N2 C37 C38 -48.6(3) . . . . ?
Ir1 N2 C37 C42 130.7(2) . . . . ?
Ir1 C1 C2 C3 63.05(18) . . . . ?
Ir1 C1 C2 C6 -126.1(3) . . . . ?
Ir1 C1 C5 C4 -60.72(19) . . . . ?
Ir1 C1 C5 C9 121.5(3) . . . . ?
Ir1 C1 C10 C11 173.6(2) . . . . ?
Ir1 C2 C3 C4 59.44(19) . . . . ?
Ir1 C2 C3 C7 -121.8(3) . . . . ?
Ir1 C3 C4 C5 61.82(19) . . . . ?
Ir1 C3 C4 C8 -123.0(3) . . . . ?
Ir1 C4 C5 C1 61.51(19) . . . . ?
Ir1 C4 C5 C9 -120.6(3) . . . . ?
Ir1A N1A C31A C32A 176.7(2) . . . . ?
Ir1A N1A C35A C34A -175.6(2) . . . . ?
Ir1A N1A C35A C36A 6.2(3) . . . . ?
Ir1A N2A C36A O2A -176.1(2) . . . . ?
Ir1A N2A C36A C35A 1.4(3) . . . . ?
Ir1A N2A C37A C38A 49.9(3) . . . . ?
Ir1A N2A C37A C42A -128.5(2) . . . . ?
Ir1A C1A C2A C3A -63.18(19) . . . . ?
Ir1A C1A C2A C6A 124.7(3) . . . . ?
Ir1A C1A C5A C4A 59.88(19) . . . . ?
Ir1A C1A C5A C9A -122.5(3) . . . . ?
Ir1A C1A C10A C11A -170.2(2) . . . . ?
Ir1A C2A C3A C4A -59.57(19) . . . . ?
Ir1A C2A C3A C7A 122.5(3) . . . . ?
Ir1A C3A C4A C5A -62.53(18) . . . . ?
Ir1A C3A C4A C8A 124.4(3) . . . . ?
Ir1A C4A C5A C1A -60.5(2) . . . . ?
Ir1A C4A C5A C9A 121.7(3) . . . . ?
Cl1A Ir1A N1A C31A 87.6(2) . . . . ?
Cl1A Ir1A N1A C35A -92.2(2) . . . . ?
Cl1A Ir1A N2A C36A 86.8(2) . . . . ?
Cl1A Ir1A N2A C37A -90.1(2) . . . . ?
Cl1A Ir1A C1A C2A 168.77(14) . . . . ?
Cl1A Ir1A C1A C5A 50.47(18) . . . . ?
Cl1A Ir1A C1A C10A -71.5(3) . . . . ?
Cl1A Ir1A C2A C1A -27.2(3) . . . . ?
Cl1A Ir1A C2A C3A 89.3(3) . . . . ?
Cl1A Ir1A C2A C6A -149.1(2) . . . . ?
Cl1A Ir1A C3A C2A -148.04(14) . . . . ?
Cl1A Ir1A C3A C4A -28.4(2) . . . . ?
Cl1A Ir1A C3A C7A 92.1(3) . . . . ?
Cl1A Ir1A C4A C3A 160.52(15) . . . . ?
Cl1A Ir1A C4A C5A -83.01(16) . . . . ?
Cl1A Ir1A C4A C8A 37.3(3) . . . . ?
Cl1A Ir1A C5A C1A -138.54(16) . . . . ?
Cl1A Ir1A C5A C4A 102.20(16) . . . . ?
Cl1A Ir1A C5A C9A -15.6(3) . . . . ?
Cl2 C39 C40 C41 -179.3(2) . . . . ?
Cl1 Ir1 N1 C31 -86.5(3) . . . . ?
Cl1 Ir1 N1 C35 92.7(2) . . . . ?
Cl1 Ir1 N2 C36 -87.3(2) . . . . ?
Cl1 Ir1 N2 C37 88.0(2) . . . . ?
Cl1 Ir1 C1 C2 -165.01(14) . . . . ?
Cl1 Ir1 C1 C5 -45.75(19) . . . . ?
Cl1 Ir1 C1 C10 77.5(3) . . . . ?
Cl1 Ir1 C2 C1 38.7(3) . . . . ?
Cl1 Ir1 C2 C3 -77.3(3) . . . . ?
Cl1 Ir1 C2 C6 161.2(2) . . . . ?
Cl1 Ir1 C3 C2 152.64(13) . . . . ?
Cl1 Ir1 C3 C4 32.6(2) . . . . ?
Cl1 Ir1 C3 C7 -88.1(3) . . . . ?
Cl1 Ir1 C4 C3 -156.56(16) . . . . ?
Cl1 Ir1 C4 C5 86.27(16) . . . . ?
Cl1 Ir1 C4 C8 -33.0(3) . . . . ?
Cl1 Ir1 C5 C1 143.42(16) . . . . ?
Cl1 Ir1 C5 C4 -98.65(16) . . . . ?
Cl1 Ir1 C5 C9 20.3(3) . . . . ?
Cl2A C39A C40A C41A -178.5(2) . . . . ?
N1 Ir1 N2 C36 -2.1(2) . . . . ?
N1 Ir1 N2 C37 173.2(2) . . . . ?
N1 Ir1 C1 C2 104.24(17) . . . . ?
N1 Ir1 C1 C5 -136.50(17) . . . . ?
N1 Ir1 C1 C10 -13.2(3) . . . . ?
N1 Ir1 C2 C1 -85.90(18) . . . . ?
N1 Ir1 C2 C3 158.07(16) . . . . ?
N1 Ir1 C2 C6 36.5(3) . . . . ?
N1 Ir1 C3 C2 -35.3(2) . . . . ?
N1 Ir1 C3 C4 -155.34(17) . . . . ?
N1 Ir1 C3 C7 83.9(3) . . . . ?
N1 Ir1 C4 C3 100.4(4) . . . . ?
N1 Ir1 C4 C5 -16.7(5) . . . . ?
N1 Ir1 C4 C8 -135.9(4) . . . . ?
N1 Ir1 C5 C1 56.7(2) . . . . ?
N1 Ir1 C5 C4 174.66(16) . . . . ?
N1 Ir1 C5 C9 -66.4(3) . . . . ?
N1 C31 C32 C33 -0.7(5) . . . . ?
N1 C35 C36 O2 -172.9(3) . . . . ?
N1 C35 C36 N2 5.3(4) . . . . ?
N1A Ir1A N2A C36A 1.3(2) . . . . ?
N1A Ir1A N2A C37A -175.6(2) . . . . ?
N1A Ir1A C1A C2A -99.94(17) . . . . ?
N1A Ir1A C1A C5A 141.77(17) . . . . ?
N1A Ir1A C1A C10A 19.8(3) . . . . ?
N1A Ir1A C2A C1A 90.03(18) . . . . ?
N1A Ir1A C2A C3A -153.41(16) . . . . ?
N1A Ir1A C2A C6A -31.9(3) . . . . ?
N1A Ir1A C3A C2A 40.4(2) . . . . ?
N1A Ir1A C3A C4A 160.09(16) . . . . ?
N1A Ir1A C3A C7A -79.4(3) . . . . ?
N1A Ir1A C4A C3A -84.5(5) . . . . ?
N1A Ir1A C4A C5A 32.0(5) . . . . ?
N1A Ir1A C4A C8A 152.3(4) . . . . ?
N1A Ir1A C5A C1A -51.7(2) . . . . ?
N1A Ir1A C5A C4A -171.00(15) . . . . ?
N1A Ir1A C5A C9A 71.2(3) . . . . ?
N1A C31A C32A C33A -0.3(5) . . . . ?
N1A C35A C36A O2A 172.7(3) . . . . ?
N1A C35A C36A N2A -5.0(4) . . . . ?
N2 Ir1 N1 C31 -174.2(3) . . . . ?
N2 Ir1 N1 C35 5.1(2) . . . . ?
N2 Ir1 C1 C2 22.2(3) . . . . ?
N2 Ir1 C1 C5 141.4(2) . . . . ?
N2 Ir1 C1 C10 -95.3(3) . . . . ?
N2 Ir1 C2 C1 -168.05(16) . . . . ?
N2 Ir1 C2 C3 75.92(18) . . . . ?
N2 Ir1 C2 C6 -45.6(3) . . . . ?
N2 Ir1 C3 C2 -114.29(17) . . . . ?
N2 Ir1 C3 C4 125.69(17) . . . . ?
N2 Ir1 C3 C7 4.9(3) . . . . ?
N2 Ir1 C4 C3 -65.68(19) . . . . ?
N2 Ir1 C4 C5 177.16(16) . . . . ?
N2 Ir1 C4 C8 57.9(3) . . . . ?
N2 Ir1 C5 C1 -124.4(3) . . . . ?
N2 Ir1 C5 C4 -6.5(4) . . . . ?
N2 Ir1 C5 C9 112.4(3) . . . . ?
N2 C37 C38 C39 178.2(2) . . . . ?
N2 C37 C42 C41 -178.5(3) . . . . ?
N2A Ir1A N1A C31A 175.6(3) . . . . ?
N2A Ir1A N1A C35A -4.1(2) . . . . ?
N2A Ir1A C1A C2A -16.3(3) . . . . ?
N2A Ir1A C1A C5A -134.6(2) . . . . ?
N2A Ir1A C1A C10A 103.4(3) . . . . ?
N2A Ir1A C2A C1A 171.71(16) . . . . ?
N2A Ir1A C2A C3A -71.72(18) . . . . ?
N2A Ir1A C2A C6A 49.8(3) . . . . ?
N2A Ir1A C3A C2A 118.49(17) . . . . ?
N2A Ir1A C3A C4A -121.86(17) . . . . ?
N2A Ir1A C3A C7A -1.4(3) . . . . ?
N2A Ir1A C4A C3A 68.77(18) . . . . ?
N2A Ir1A C4A C5A -174.76(15) . . . . ?
N2A Ir1A C4A C8A -54.5(3) . . . . ?
N2A Ir1A C5A C1A 130.1(2) . . . . ?
N2A Ir1A C5A C4A 10.8(3) . . . . ?
N2A Ir1A C5A C9A -107.0(3) . . . . ?
N2A C37A C38A C39A -177.7(2) . . . . ?
N2A C37A C42A C41A 178.4(3) . . . . ?
C1 Ir1 N1 C31 37.1(3) . . . . ?
C1 Ir1 N1 C35 -143.7(2) . . . . ?
C1 Ir1 N2 C36 86.7(3) . . . . ?
C1 Ir1 N2 C37 -98.0(3) . . . . ?
C1 Ir1 C2 C3 -116.0(2) . . . . ?
C1 Ir1 C2 C6 122.4(4) . . . . ?
C1 Ir1 C3 C2 38.98(17) . . . . ?
C1 Ir1 C3 C4 -81.03(19) . . . . ?
C1 Ir1 C3 C7 158.2(3) . . . . ?
C1 Ir1 C4 C3 80.07(18) . . . . ?
C1 Ir1 C4 C5 -37.10(17) . . . . ?
C1 Ir1 C4 C8 -156.3(3) . . . . ?
C1 Ir1 C5 C4 117.9(2) . . . . ?
C1 Ir1 C5 C9 -123.1(4) . . . . ?
C1 C2 C3 Ir1 -62.91(19) . . . . ?
C1 C2 C3 C4 -3.5(3) . . . . ?
C1 C2 C3 C7 175.3(3) . . . . ?
C1 C10 C11 C12 68.2(4) . . . . ?
C1A Ir1A N1A C31A -33.2(3) . . . . ?
C1A Ir1A N1A C35A 147.1(2) . . . . ?
C1A Ir1A N2A C36A -88.8(3) . . . . ?
C1A Ir1A N2A C37A 94.3(3) . . . . ?
C1A Ir1A C2A C3A 116.6(2) . . . . ?
C1A Ir1A C2A C6A -121.9(4) . . . . ?
C1A Ir1A C3A C2A -38.75(17) . . . . ?
C1A Ir1A C3A C4A 80.90(18) . . . . ?
C1A Ir1A C3A C7A -158.6(3) . . . . ?
C1A Ir1A C4A C3A -80.07(18) . . . . ?
C1A Ir1A C4A C5A 36.41(17) . . . . ?
C1A Ir1A C4A C8A 156.7(3) . . . . ?
C1A Ir1A C5A C4A -119.3(2) . . . . ?
C1A Ir1A C5A C9A 122.9(4) . . . . ?
C1A C2A C3A Ir1A 63.04(19) . . . . ?
C1A C2A C3A C4A 3.5(3) . . . . ?
C1A C2A C3A C7A -174.5(3) . . . . ?
C1A C10A C11A C12A 180.0(3) . . . . ?
C2 Ir1 N1 C31 77.0(3) . . . . ?
C2 Ir1 N1 C35 -103.7(2) . . . . ?
C2 Ir1 N2 C36 101.6(2) . . . . ?
C2 Ir1 N2 C37 -83.1(2) . . . . ?
C2 Ir1 C1 C5 119.3(2) . . . . ?
C2 Ir1 C1 C10 -117.5(3) . . . . ?
C2 Ir1 C3 C4 -120.0(2) . . . . ?
C2 Ir1 C3 C7 119.2(3) . . . . ?
C2 Ir1 C4 C3 36.65(17) . . . . ?
C2 Ir1 C4 C5 -80.51(18) . . . . ?
C2 Ir1 C4 C8 160.3(3) . . . . ?
C2 Ir1 C5 C1 -37.37(17) . . . . ?
C2 Ir1 C5 C4 80.56(18) . . . . ?
C2 Ir1 C5 C9 -160.5(3) . . . . ?
C2 C1 C5 Ir1 59.43(19) . . . . ?
C2 C1 C5 C4 -1.3(3) . . . . ?
C2 C1 C5 C9 -179.1(3) . . . . ?
C2 C1 C10 C11 85.5(4) . . . . ?
C2 C3 C4 Ir1 -59.12(19) . . . . ?
C2 C3 C4 C5 2.7(3) . . . . ?
C2 C3 C4 C8 177.9(3) . . . . ?
C2A Ir1A N1A C31A -73.5(3) . . . . ?
C2A Ir1A N1A C35A 106.8(2) . . . . ?
C2A Ir1A N2A C36A -100.0(2) . . . . ?
C2A Ir1A N2A C37A 83.1(2) . . . . ?
C2A Ir1A C1A C5A -118.3(2) . . . . ?
C2A Ir1A C1A C10A 119.7(4) . . . . ?
C2A Ir1A C3A C4A 119.6(2) . . . . ?
C2A Ir1A C3A C7A -119.8(4) . . . . ?
C2A Ir1A C4A C3A -36.65(17) . . . . ?
C2A Ir1A C4A C5A 79.82(18) . . . . ?
C2A Ir1A C4A C8A -159.9(3) . . . . ?
C2A Ir1A C5A C1A 37.96(17) . . . . ?
C2A Ir1A C5A C4A -81.30(18) . . . . ?
C2A Ir1A C5A C9A 160.9(3) . . . . ?
C2A C1A C5A Ir1A -59.74(19) . . . . ?
C2A C1A C5A C4A 0.1(3) . . . . ?
C2A C1A C5A C9A 177.8(3) . . . . ?
C2A C1A C10A C11A -79.6(4) . . . . ?
C2A C3A C4A Ir1A 59.16(19) . . . . ?
C2A C3A C4A C5A -3.4(3) . . . . ?
C2A C3A C4A C8A -176.5(3) . . . . ?
C3 Ir1 N1 C31 99.3(3) . . . . ?
C3 Ir1 N1 C35 -81.4(3) . . . . ?
C3 Ir1 N2 C36 139.4(2) . . . . ?
C3 Ir1 N2 C37 -45.2(2) . . . . ?
C3 Ir1 C1 C2 -38.57(17) . . . . ?
C3 Ir1 C1 C5 80.69(19) . . . . ?
C3 Ir1 C1 C10 -156.0(3) . . . . ?
C3 Ir1 C2 C1 116.0(2) . . . . ?
C3 Ir1 C2 C6 -121.5(3) . . . . ?
C3 Ir1 C4 C5 -117.2(2) . . . . ?
C3 Ir1 C4 C8 123.6(4) . . . . ?
C3 Ir1 C5 C1 -80.36(18) . . . . ?
C3 Ir1 C5 C4 37.57(17) . . . . ?
C3 Ir1 C5 C9 156.5(3) . . . . ?
C3 C4 C5 Ir1 -62.36(19) . . . . ?
C3 C4 C5 C1 -0.9(3) . . . . ?
C3 C4 C5 C9 177.0(3) . . . . ?
C3A Ir1A N1A C31A -98.3(3) . . . . ?
C3A Ir1A N1A C35A 82.0(2) . . . . ?
C3A Ir1A N2A C36A -136.7(2) . . . . ?
C3A Ir1A N2A C37A 46.4(2) . . . . ?
C3A Ir1A C1A C2A 38.17(17) . . . . ?
C3A Ir1A C1A C5A -80.12(18) . . . . ?
C3A Ir1A C1A C10A 157.9(3) . . . . ?
C3A Ir1A C2A C1A -116.6(2) . . . . ?
C3A Ir1A C2A C6A 121.5(4) . . . . ?
C3A Ir1A C4A C5A 116.5(2) . . . . ?
C3A Ir1A C4A C8A -123.3(3) . . . . ?
C3A Ir1A C5A C1A 80.93(18) . . . . ?
C3A Ir1A C5A C4A -38.33(16) . . . . ?
C3A Ir1A C5A C9A -156.1(3) . . . . ?
C3A C4A C5A Ir1A 62.48(18) . . . . ?
C3A C4A C5A C1A 2.0(3) . . . . ?
C3A C4A C5A C9A -175.8(3) . . . . ?
C4 Ir1 N1 C31 18.4(5) . . . . ?
C4 Ir1 N1 C35 -162.4(4) . . . . ?
C4 Ir1 N2 C36 174.2(2) . . . . ?
C4 Ir1 N2 C37 -10.5(3) . . . . ?
C4 Ir1 C1 C2 -81.08(18) . . . . ?
C4 Ir1 C1 C5 38.18(17) . . . . ?
C4 Ir1 C1 C10 161.5(3) . . . . ?
C4 Ir1 C2 C1 79.86(18) . . . . ?
C4 Ir1 C2 C3 -36.17(17) . . . . ?
C4 Ir1 C2 C6 -157.7(3) . . . . ?
C4 Ir1 C3 C2 120.0(2) . . . . ?
C4 Ir1 C3 C7 -120.8(4) . . . . ?
C4 Ir1 C5 C1 -117.9(2) . . . . ?
C4 Ir1 C5 C9 118.9(4) . . . . ?
C4A Ir1A N1A C31A -29.1(6) . . . . ?
C4A Ir1A N1A C35A 151.2(4) . . . . ?
C4A Ir1A N2A C36A -172.7(2) . . . . ?
C4A Ir1A N2A C37A 10.4(2) . . . . ?
C4A Ir1A C1A C2A 81.09(18) . . . . ?
C4A Ir1A C1A C5A -37.21(16) . . . . ?
C4A Ir1A C1A C10A -159.2(3) . . . . ?
C4A Ir1A C2A C1A -79.90(18) . . . . ?
C4A Ir1A C2A C3A 36.67(16) . . . . ?
C4A Ir1A C2A C6A 158.2(3) . . . . ?
C4A Ir1A C3A C2A -119.6(2) . . . . ?
C4A Ir1A C3A C7A 120.5(4) . . . . ?
C4A Ir1A C5A C1A 119.3(2) . . . . ?
C4A Ir1A C5A C9A -117.8(3) . . . . ?
C5 Ir1 N1 C31 5.4(3) . . . . ?
C5 Ir1 N1 C35 -175.40(19) . . . . ?
C5 Ir1 N2 C36 178.9(2) . . . . ?
C5 Ir1 N2 C37 -5.8(4) . . . . ?
C5 Ir1 C1 C2 -119.3(2) . . . . ?
C5 Ir1 C1 C10 123.3(3) . . . . ?
C5 Ir1 C2 C1 36.41(17) . . . . ?
C5 Ir1 C2 C3 -79.62(18) . . . . ?
C5 Ir1 C2 C6 158.9(3) . . . . ?
C5 Ir1 C3 C2 81.44(18) . . . . ?
C5 Ir1 C3 C4 -38.58(17) . . . . ?
C5 Ir1 C3 C7 -159.3(3) . . . . ?
C5 Ir1 C4 C3 117.2(2) . . . . ?
C5 Ir1 C4 C8 -119.2(4) . . . . ?
C5 C1 C2 Ir1 -60.13(19) . . . . ?
C5 C1 C2 C3 2.9(3) . . . . ?
C5 C1 C2 C6 173.8(3) . . . . ?
C5 C1 C10 C11 -93.6(4) . . . . ?
C5A Ir1A N1A C31A -3.6(3) . . . . ?
C5A Ir1A N1A C35A 176.73(19) . . . . ?
C5A Ir1A N2A C36A 179.8(2) . . . . ?
C5A Ir1A N2A C37A 2.9(4) . . . . ?
C5A Ir1A C1A C2A 118.3(2) . . . . ?
C5A Ir1A C1A C10A -122.0(4) . . . . ?
C5A Ir1A C2A C1A -36.83(17) . . . . ?
C5A Ir1A C2A C3A 79.73(18) . . . . ?
C5A Ir1A C2A C6A -158.7(3) . . . . ?
C5A Ir1A C3A C2A -81.08(18) . . . . ?
C5A Ir1A C3A C4A 38.57(16) . . . . ?
C5A Ir1A C3A C7A 159.1(3) . . . . ?
C5A Ir1A C4A C3A -116.5(2) . . . . ?
C5A Ir1A C4A C8A 120.3(3) . . . . ?
C5A C1A C2A Ir1A 60.97(19) . . . . ?
C5A C1A C2A C3A -2.2(3) . . . . ?
C5A C1A C2A C6A -174.4(3) . . . . ?
C5A C1A C10A C11A 95.8(4) . . . . ?
C6 C2 C3 Ir1 126.1(3) . . . . ?
C6 C2 C3 C4 -174.4(3) . . . . ?
C6 C2 C3 C7 4.4(4) . . . . ?
C6A C2A C3A Ir1A -124.8(3) . . . . ?
C6A C2A C3A C4A 175.7(3) . . . . ?
C6A C2A C3A C7A -2.3(5) . . . . ?
C7 C3 C4 Ir1 122.1(3) . . . . ?
C7 C3 C4 C5 -176.1(3) . . . . ?
C7 C3 C4 C8 -0.9(5) . . . . ?
C7A C3A C4A Ir1A -122.9(3) . . . . ?
C7A C3A C4A C5A 174.6(3) . . . . ?
C7A C3A C4A C8A 1.5(5) . . . . ?
C8 C4 C5 Ir1 122.3(3) . . . . ?
C8 C4 C5 C1 -176.2(3) . . . . ?
C8 C4 C5 C9 1.7(5) . . . . ?
C8A C4A C5A Ir1A -124.2(3) . . . . ?
C8A C4A C5A C1A 175.3(3) . . . . ?
C8A C4A C5A C9A -2.5(4) . . . . ?
C10 C1 C2 Ir1 120.6(3) . . . . ?
C10 C1 C2 C3 -176.3(3) . . . . ?
C10 C1 C2 C6 -5.5(5) . . . . ?
C10 C1 C5 Ir1 -121.4(3) . . . . ?
C10 C1 C5 C4 177.9(3) . . . . ?
C10 C1 C5 C9 0.1(5) . . . . ?
C10 C11 C12 C13 158.9(3) . . . . ?
C10A C1A C2A Ir1A -122.9(3) . . . . ?
C10A C1A C2A C3A 173.9(3) . . . . ?
C10A C1A C2A C6A 1.8(5) . . . . ?
C10A C1A C5A Ir1A 124.2(3) . . . . ?
C10A C1A C5A C4A -176.0(3) . . . . ?
C10A C1A C5A C9A 1.7(5) . . . . ?
C10A C11A C12A C13A -164.5(3) . . . . ?
C11 C12 C13 C14 62.1(4) . . . . ?
C11A C12A C13A C14A -61.1(5) . . . . ?
C12 C13 C14 O1 -175.7(3) . . . . ?
C12A C13A C14A O1A -166.5(3) . . . . ?
C31 N1 C35 C34 -5.6(4) . . . . ?
C31 N1 C35 C36 172.1(3) . . . . ?
C31 C32 C33 C34 -2.5(5) . . . . ?
C31A N1A C35A C34A 4.7(4) . . . . ?
C31A N1A C35A C36A -173.5(3) . . . . ?
C31A C32A C33A C34A 3.2(5) . . . . ?
C32 C33 C34 C35 1.6(5) . . . . ?
C32A C33A C34A C35A -2.1(5) . . . . ?
C33 C34 C35 N1 2.5(5) . . . . ?
C33 C34 C35 C36 -175.1(3) . . . . ?
C33A C34A C35A N1A -1.8(5) . . . . ?
C33A C34A C35A C36A 176.3(3) . . . . ?
C34 C35 C36 O2 4.7(4) . . . . ?
C34 C35 C36 N2 -177.0(3) . . . . ?
C34A C35A C36A O2A -5.5(4) . . . . ?
C34A C35A C36A N2A 176.8(3) . . . . ?
C35 N1 C31 C32 4.7(5) . . . . ?
C35A N1A C31A C32A -3.6(4) . . . . ?
C36 N2 C37 C38 126.7(3) . . . . ?
C36 N2 C37 C42 -53.9(4) . . . . ?
C36A N2A C37A C38A -127.0(3) . . . . ?
C36A N2A C37A C42A 54.6(4) . . . . ?
C37 N2 C36 O2 1.6(4) . . . . ?
C37 N2 C36 C35 -176.5(2) . . . . ?
C37 C38 C39 Cl2 -179.9(2) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C37A N2A C36A O2A 0.9(4) . . . . ?
C37A N2A C36A C35A 178.5(2) . . . . ?
C37A C38A C39A Cl2A 178.3(2) . . . . ?
C37A C38A C39A C40A -1.4(4) . . . . ?
C38 C37 C42 C41 0.8(4) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
C38A C37A C42A C41A 0.1(4) . . . . ?
C38A C39A C40A C41A 1.1(5) . . . . ?
C39 C40 C41 C42 -0.6(5) . . . . ?
C39A C40A C41A C42A -0.3(5) . . . . ?
C40 C41 C42 C37 0.1(5) . . . . ?
C40A C41A C42A C37A -0.3(5) . . . . ?
C42 C37 C38 C39 -1.2(4) . . . . ?
C42A C37A C38A C39A 0.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 947907'
_audit_update_record             
;
2015-12-11 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H31 Cl2 N2 O2 Rh'
_chemical_formula_sum            'C26 H31 Cl2 N2 O2 Rh'
_chemical_formula_weight         577.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pca21

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

_cell_length_a                   14.686(2)
_cell_length_b                   9.2437(12)
_cell_length_c                   19.177(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2603.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8156
_cell_measurement_theta_min      2.203
_cell_measurement_theta_max      30.105

_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7958
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_process_details   
;
See Sheldrick, G. M. (2002). SADABS.
 University of Gottingen, Germany. 
;
_exptl_special_details           
; 
 The crystal temperature was held constant 
 using an Oxford Cryosystems 
 Cryostream 600 system. 
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         
;
Bruker Nonius FR591 rotating anode generator
;
_diffrn_radiation_monochromator  
;
Mach3 kappa-type 4-circle goniostat.
;
_diffrn_measurement_device_type  'ApexII camera'
_diffrn_measurement_method       'rotation images'
_diffrn_detector_area_resol_mean 
; 
120 microns
;
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            38505
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         30.10
_reflns_number_total             7525
_reflns_number_gt                5757
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
APEX 2 software, Bruker Nonius 2004 
;
_computing_cell_refinement       
;
APEX 2 software, Bruker Nonius 2004
;
_computing_data_reduction        
;
SAINT - Bruker Integration program embedded in
APEX 2 software, Bruker Nonius 2004
;
_computing_structure_solution    
;
SHELXS-97 (Sheldrick, G. M.     Acta Cryst. (2008). A64, 112)
XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.)
;
_computing_structure_refinement  
;
SHELXL-97 (Sheldrick, G. M.     Acta Cryst. (2008). A64, 112)
XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.) 
;
_computing_molecular_graphics    'ORTEP-III Version 1.08 (Farrugia, 2005)'
_computing_publication_material  
;
enCIFer: A program for viewing, editing and visualising CIFs. 
F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler, 
J. Applied Cryst., 37, 331-334, 2004
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0423P)²+8.9413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_number_reflns         7525
_refine_ls_number_parameters     302
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.36568(3) 0.45347(4) 0.42505(3) 0.01682(9) Uani 1 1 d . . .
Cl1 Cl 0.23902(11) 0.59753(18) 0.37924(8) 0.0258(3) Uani 1 1 d . . .
Cl2 Cl 0.24488(15) 0.9140(2) 0.60556(10) 0.0402(4) Uani 1 1 d . . .
O1 O 0.4148(4) 1.1723(7) 0.1725(2) 0.0436(14) Uani 1 1 d . . .
H1 H 0.4145 1.2321 0.1395 0.052 Uiso 1 1 calc R . .
O2 O 0.1724(4) 0.2189(6) 0.5453(3) 0.0356(12) Uani 1 1 d . . .
N1 N 0.2988(3) 0.2640(6) 0.3871(3) 0.0209(11) Uani 1 1 d . . .
N2 N 0.2810(3) 0.3928(6) 0.5100(2) 0.0192(10) Uani 1 1 d . . .
C1 C 0.4727(5) 0.5736(8) 0.3689(3) 0.0220(14) Uani 1 1 d . . .
C2 C 0.4980(5) 0.4265(9) 0.3708(4) 0.0269(15) Uani 1 1 d . . .
C3 C 0.5040(4) 0.3858(7) 0.4457(3) 0.0228(14) Uani 1 1 d . . .
C4 C 0.4869(5) 0.5142(9) 0.4871(3) 0.0222(15) Uani 1 1 d . . .
C5 C 0.4648(4) 0.6302(7) 0.4401(3) 0.0225(14) Uani 1 1 d . . .
C6 C 0.5210(5) 0.3277(9) 0.3103(4) 0.0353(17) Uani 1 1 d . . .
H6A H 0.4844 0.3549 0.2696 0.053 Uiso 1 1 calc R . .
H6B H 0.5076 0.2273 0.3232 0.053 Uiso 1 1 calc R . .
H6C H 0.5858 0.3370 0.2990 0.053 Uiso 1 1 calc R . .
C7 C 0.5341(5) 0.2371(8) 0.4736(4) 0.0355(17) Uani 1 1 d . . .
H7A H 0.6007 0.2339 0.4765 0.053 Uiso 1 1 calc R . .
H7B H 0.5127 0.1610 0.4420 0.053 Uiso 1 1 calc R . .
H7C H 0.5081 0.2217 0.5200 0.053 Uiso 1 1 calc R . .
C8 C 0.4961(5) 0.5231(9) 0.5661(4) 0.0328(16) Uani 1 1 d . . .
H8A H 0.5597 0.5417 0.5785 0.049 Uiso 1 1 calc R . .
H8B H 0.4765 0.4314 0.5870 0.049 Uiso 1 1 calc R . .
H8C H 0.4578 0.6018 0.5838 0.049 Uiso 1 1 calc R . .
C9 C 0.4446(5) 0.7872(8) 0.4594(4) 0.0356(17) Uani 1 1 d . . .
H9A H 0.4196 0.7911 0.5068 0.053 Uiso 1 1 calc R . .
H9B H 0.4003 0.8275 0.4265 0.053 Uiso 1 1 calc R . .
H9C H 0.5010 0.8437 0.4575 0.053 Uiso 1 1 calc R . .
C10 C 0.4579(5) 0.6623(8) 0.3024(3) 0.0307(16) Uani 1 1 d . . .
H10A H 0.4115 0.7379 0.3112 0.037 Uiso 1 1 calc R . .
H10B H 0.4350 0.5984 0.2648 0.037 Uiso 1 1 calc R . .
C11 C 0.5486(6) 0.7345(10) 0.2790(4) 0.045(2) Uani 1 1 d . . .
H11A H 0.5708 0.7972 0.3172 0.054 Uiso 1 1 calc R . .
H11B H 0.5946 0.6577 0.2716 0.054 Uiso 1 1 calc R . .
C12 C 0.5416(7) 0.8264(9) 0.2116(4) 0.048(2) Uani 1 1 d . . .
H12A H 0.6027 0.8636 0.1992 0.058 Uiso 1 1 calc R . .
H12B H 0.5203 0.7642 0.1728 0.058 Uiso 1 1 calc R . .
C13 C 0.4783(7) 0.9492(10) 0.2198(4) 0.045(2) Uani 1 1 d . . .
H13A H 0.4937 1.0004 0.2636 0.054 Uiso 1 1 calc R . .
H13B H 0.4158 0.9104 0.2249 0.054 Uiso 1 1 calc R . .
C14 C 0.4784(6) 1.0624(9) 0.1584(4) 0.042(2) Uani 1 1 d . . .
H14A H 0.5399 1.1050 0.1533 0.051 Uiso 1 1 calc R . .
H14B H 0.4626 1.0135 0.1141 0.051 Uiso 1 1 calc R . .
C31 C 0.3066(4) 0.2052(7) 0.3219(3) 0.0229(13) Uani 1 1 d . . .
H31 H 0.3401 0.2562 0.2874 0.028 Uiso 1 1 calc R . .
C32 C 0.2668(5) 0.0723(7) 0.3044(4) 0.0276(14) Uani 1 1 d . . .
H32 H 0.2736 0.0341 0.2587 0.033 Uiso 1 1 calc R . .
C33 C 0.2168(5) -0.0038(8) 0.3547(4) 0.0335(16) Uani 1 1 d . . .
H33 H 0.1916 -0.0960 0.3444 0.040 Uiso 1 1 calc R . .
C34 C 0.2049(4) 0.0591(6) 0.4209(6) 0.0288(13) Uani 1 1 d . . .
H34 H 0.1698 0.0119 0.4557 0.035 Uiso 1 1 calc R . .
C35 C 0.2459(4) 0.1927(6) 0.4342(4) 0.0224(13) Uani 1 1 d . . .
C36 C 0.2312(4) 0.2716(7) 0.5041(3) 0.0240(13) Uani 1 1 d . . .
C37 C 0.2688(4) 0.4827(7) 0.5708(3) 0.0243(13) Uani 1 1 d . . .
C38 C 0.2624(4) 0.6341(7) 0.5618(3) 0.0242(13) Uani 1 1 d . . .
H38 H 0.2634 0.6743 0.5163 0.029 Uiso 1 1 calc R . .
C39 C 0.2546(5) 0.7246(7) 0.6197(3) 0.0265(14) Uani 1 1 d . . .
C40 C 0.2541(6) 0.6703(8) 0.6880(3) 0.0319(16) Uani 1 1 d . . .
H40 H 0.2495 0.7331 0.7271 0.038 Uiso 1 1 calc R . .
C41 C 0.2606(5) 0.5203(9) 0.6966(3) 0.0338(16) Uani 1 1 d . . .
H41 H 0.2600 0.4811 0.7424 0.041 Uiso 1 1 calc R . .
C42 C 0.2681(5) 0.4257(7) 0.6393(3) 0.0277(14) Uani 1 1 d . . .
H42 H 0.2725 0.3243 0.6465 0.033 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N2 2.125(5) . ?
Rh1 N1 2.136(5) . ?
Rh1 C3 2.162(6) . ?
Rh1 C1 2.204(7) . ?
Rh1 C5 2.207(6) . ?
Rh1 C4 2.214(7) . ?
Rh1 C2 2.218(7) . ?
Rh1 Cl1 2.4506(16) . ?
Cl2 C39 1.777(7) . ?
O1 C14 1.407(10) . ?
O1 H1 0.8400 . ?
O2 C36 1.267(8) . ?
N1 C35 1.362(8) . ?
N1 C31 1.367(8) . ?
N2 C36 1.343(8) . ?
N2 C37 1.442(8) . ?
C1 C2 1.410(10) . ?
C1 C5 1.466(8) . ?
C1 C10 1.532(10) . ?
C2 C3 1.486(11) . ?
C2 C6 1.514(9) . ?
C3 C4 1.451(10) . ?
C3 C7 1.540(9) . ?
C4 C5 1.438(9) . ?
C4 C8 1.524(9) . ?
C5 C9 1.526(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.557(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.551(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.475(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.576(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C31 C32 1.401(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.406(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.542(9) . ?
C37 C38 1.413(9) . ?
C37 C42 1.415(9) . ?
C38 C39 1.394(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.404(9) . ?
C40 C41 1.399(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.409(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 N1 77.05(19) . . ?
N2 Rh1 C3 109.5(2) . . ?
N1 Rh1 C3 104.9(2) . . ?
N2 Rh1 C1 157.6(2) . . ?
N1 Rh1 C1 125.1(2) . . ?
C3 Rh1 C1 64.2(3) . . ?
N2 Rh1 C5 118.8(2) . . ?
N1 Rh1 C5 162.7(2) . . ?
C3 Rh1 C5 64.6(2) . . ?
C1 Rh1 C5 38.8(2) . . ?
N2 Rh1 C4 97.2(2) . . ?
N1 Rh1 C4 139.5(3) . . ?
C3 Rh1 C4 38.7(3) . . ?
C1 Rh1 C4 64.0(2) . . ?
C5 Rh1 C4 38.0(2) . . ?
N2 Rh1 C2 147.4(3) . . ?
N1 Rh1 C2 98.7(2) . . ?
C3 Rh1 C2 39.6(3) . . ?
C1 Rh1 C2 37.2(2) . . ?
C5 Rh1 C2 64.3(2) . . ?
C4 Rh1 C2 64.9(3) . . ?
N2 Rh1 Cl1 88.50(14) . . ?
N1 Rh1 Cl1 88.54(14) . . ?
C3 Rh1 Cl1 159.39(17) . . ?
C1 Rh1 Cl1 95.3(2) . . ?
C5 Rh1 Cl1 98.34(17) . . ?
C4 Rh1 Cl1 131.7(2) . . ?
C2 Rh1 Cl1 123.9(2) . . ?
C14 O1 H1 109.5 . . ?
C35 N1 C31 117.5(5) . . ?
C35 N1 Rh1 115.7(4) . . ?
C31 N1 Rh1 126.8(4) . . ?
C36 N2 C37 118.7(5) . . ?
C36 N2 Rh1 118.3(4) . . ?
C37 N2 Rh1 122.7(4) . . ?
C2 C1 C5 110.0(6) . . ?
C2 C1 C10 125.1(6) . . ?
C5 C1 C10 124.9(6) . . ?
C2 C1 Rh1 71.9(4) . . ?
C5 C1 Rh1 70.7(4) . . ?
C10 C1 Rh1 125.1(5) . . ?
C1 C2 C3 106.5(6) . . ?
C1 C2 C6 128.3(7) . . ?
C3 C2 C6 125.0(7) . . ?
C1 C2 Rh1 70.9(4) . . ?
C3 C2 Rh1 68.2(4) . . ?
C6 C2 Rh1 128.5(5) . . ?
C4 C3 C2 108.1(6) . . ?
C4 C3 C7 126.2(6) . . ?
C2 C3 C7 125.4(6) . . ?
C4 C3 Rh1 72.6(4) . . ?
C2 C3 Rh1 72.2(4) . . ?
C7 C3 Rh1 126.3(5) . . ?
C5 C4 C3 107.9(5) . . ?
C5 C4 C8 127.1(7) . . ?
C3 C4 C8 125.0(6) . . ?
C5 C4 Rh1 70.8(4) . . ?
C3 C4 Rh1 68.7(4) . . ?
C8 C4 Rh1 128.2(5) . . ?
C4 C5 C1 107.4(6) . . ?
C4 C5 C9 126.9(6) . . ?
C1 C5 C9 125.5(6) . . ?
C4 C5 Rh1 71.3(4) . . ?
C1 C5 Rh1 70.5(4) . . ?
C9 C5 Rh1 127.4(5) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 C11 110.4(6) . . ?
C1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 114.7(7) . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 112.0(7) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 115.5(8) . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
O1 C14 C13 109.6(7) . . ?
O1 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O1 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N1 C31 C32 122.2(6) . . ?
N1 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 119.5(6) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 118.6(6) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C35 C34 C33 118.5(7) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
N1 C35 C34 123.5(7) . . ?
N1 C35 C36 115.3(5) . . ?
C34 C35 C36 121.1(7) . . ?
O2 C36 N2 129.7(6) . . ?
O2 C36 C35 117.1(6) . . ?
N2 C36 C35 113.1(5) . . ?
C38 C37 C42 118.7(6) . . ?
C38 C37 N2 118.7(6) . . ?
C42 C37 N2 122.4(6) . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 121.9(6) . . ?
C38 C39 Cl2 118.5(5) . . ?
C40 C39 Cl2 119.6(5) . . ?
C41 C40 C39 117.6(6) . . ?
C41 C40 H40 121.2 . . ?
C39 C40 H40 121.2 . . ?
C40 C41 C42 121.9(6) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C37 119.6(6) . . ?
C41 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.617
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.159
