# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_cmpnd_5
_database_code_depnum_ccdc_archive 'CCDC 1545263'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C32 H28 Cl2 N2 P Rh), H2 O'
_chemical_formula_sum            'C64 H58 Cl4 N4 O P2 Rh2'
_chemical_formula_weight         1308.70

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   21.2530(14)
_cell_length_b                   12.8028(8)
_cell_length_c                   10.0452(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2733.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4404
_cell_measurement_theta_min      2.491
_cell_measurement_theta_max      24.574

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.907
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8403
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 APEX DUO CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25798
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.857
_diffrn_reflns_theta_max         28.058
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             6513
_reflns_number_gt                5372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.969

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;
The asymmetric unit is formed by a Rh complex and half a water molecule.

A phenyl ring is found to be disordered. Carbon and hydrogen atoms
have been included in the model in two sets of positions with complementary
occupancy factors (0.61/0.39(3)) and isotropically refined.

Altough most of the hydrogen atoms were observed in Fourier difference
maps, they have been included in the model in calculated positions 
and refined with a riding model.

The refinement of whole water molecule in the asymmertic unit leads
to unrealistic thermal parameters and the appareance of some 
density holes around the oxygen atom. Therefore, the occupancy
factor has been fixed to 0.5. Hydrogen h2w has been included in the model
in observed position, while hydrogen h1w has been placedin a position
suitable to establish an hydrogen bond with Cl1 atom. Their isotropic
atomic displacement parameter have been constrained to be 1.2 times
Ueq of the oxygen atom.

At the end of the refinement, when convergence is achieved residual
density peaks are observed around the metal atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2147 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6513
_refine_ls_number_parameters     335
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 0.45040(2) 0.80255(3) 0.23651(4) 0.01823(9) Uani 1 1 d . . . . .
Cl1 Cl 0.44320(6) 0.78127(11) 0.46973(13) 0.0240(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39306(6) 0.97464(10) 0.25107(15) 0.0289(3) Uani 1 1 d . . . . .
P P 0.35915(6) 0.71439(11) 0.20057(12) 0.0208(3) Uani 1 1 d . . . . .
N1 N 0.4685(2) 0.8277(3) 0.0355(4) 0.0206(9) Uani 1 1 d . . . . .
N2 N 0.53885(17) 0.8761(3) 0.2515(5) 0.0200(9) Uani 1 1 d . . . . .
C1 C 0.2880(2) 0.7746(4) 0.2701(5) 0.0228(12) Uani 1 1 d . . . . .
C2 C 0.2347(2) 0.7907(4) 0.1961(5) 0.0224(11) Uani 1 1 d . . . . .
H2 H 0.2345 0.7729 0.1042 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1810(2) 0.8326(4) 0.2536(6) 0.0256(12) Uani 1 1 d . . . . .
H3 H 0.1447 0.8449 0.2007 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1803(3) 0.8563(4) 0.3871(5) 0.0253(12) Uani 1 1 d . . . . .
H4 H 0.1431 0.8829 0.4273 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2338(3) 0.8411(5) 0.4621(6) 0.0315(13) Uani 1 1 d . . . . .
H5 H 0.2335 0.8576 0.5543 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2875(3) 0.8024(5) 0.4047(5) 0.0328(14) Uani 1 1 d . . . . .
H6 H 0.3246 0.7945 0.4566 0.039 Uiso 1 1 calc R U . . .
C7A C 0.3519(4) 0.5842(6) 0.2647(8) 0.019(3) Uiso 0.61(3) 1 d G . P A 1
C8A C 0.3825(4) 0.5047(6) 0.1961(8) 0.022(3) Uiso 0.61(3) 1 d G . P A 1
H8A H 0.4102 0.5212 0.1250 0.026 Uiso 0.61(3) 1 calc R U P A 1
C9A C 0.3724(5) 0.4011(6) 0.2314(10) 0.026(3) Uiso 0.61(3) 1 d G . P A 1
H9A H 0.3932 0.3468 0.1845 0.032 Uiso 0.61(3) 1 calc R U P A 1
C10A C 0.3318(5) 0.3770(8) 0.3354(11) 0.025(3) Uiso 0.61(3) 1 d G . P A 1
H10A H 0.3249 0.3062 0.3596 0.030 Uiso 0.61(3) 1 calc R U P A 1
C11A C 0.3012(3) 0.4565(10) 0.4041(10) 0.028(3) Uiso 0.61(3) 1 d G . P A 1
H11A H 0.2735 0.4400 0.4752 0.033 Uiso 0.61(3) 1 calc R U P A 1
C12A C 0.3113(3) 0.5601(9) 0.3687(9) 0.021(3) Uiso 0.61(3) 1 d G . P A 1
H12A H 0.2904 0.6144 0.4156 0.025 Uiso 0.61(3) 1 calc R U P A 1
C7B C 0.3555(6) 0.5676(14) 0.247(2) 0.013(4) Uiso 0.39(3) 1 d . . P A 2
C8B C 0.3931(10) 0.4919(13) 0.1820(17) 0.017(4) Uiso 0.39(3) 1 d . . P A 2
H8B H 0.4234 0.5138 0.1184 0.020 Uiso 0.39(3) 1 calc R U P A 2
C9B C 0.3865(9) 0.3885(11) 0.2091(16) 0.016(4) Uiso 0.39(3) 1 d . . P A 2
H9B H 0.4118 0.3389 0.1635 0.019 Uiso 0.39(3) 1 calc R U P A 2
C10B C 0.3435(8) 0.3550(14) 0.3020(19) 0.020(4) Uiso 0.39(3) 1 d . . P A 2
H10B H 0.3381 0.2823 0.3175 0.024 Uiso 0.39(3) 1 calc R U P A 2
C11B C 0.3078(6) 0.4267(15) 0.3734(17) 0.012(4) Uiso 0.39(3) 1 d . . P A 2
H11B H 0.2788 0.4036 0.4390 0.015 Uiso 0.39(3) 1 calc R U P A 2
C12B C 0.3150(7) 0.5315(17) 0.3479(18) 0.021(4) Uiso 0.39(3) 1 d . . P A 2
H12B H 0.2920 0.5806 0.3995 0.025 Uiso 0.39(3) 1 calc R U P A 2
C13 C 0.3407(2) 0.6992(4) 0.0232(5) 0.0212(11) Uani 1 1 d . . . . .
C14 C 0.2960(2) 0.6243(4) -0.0141(5) 0.0233(11) Uani 1 1 d . . . . .
H14 H 0.2781 0.5808 0.0525 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2771(2) 0.6118(4) -0.1453(5) 0.0247(11) Uani 1 1 d . . . . .
H15 H 0.2458 0.5620 -0.1680 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3046(2) 0.6731(4) -0.2423(5) 0.0274(12) Uani 1 1 d . . . . .
H16 H 0.2927 0.6651 -0.3329 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3495(3) 0.7459(5) -0.2070(5) 0.0263(12) Uani 1 1 d . . . . .
H17 H 0.3686 0.7866 -0.2750 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3678(2) 0.7616(4) -0.0760(5) 0.0218(11) Uani 1 1 d . . . . .
C19 C 0.4121(2) 0.8506(4) -0.0474(5) 0.0222(11) Uani 1 1 d . . . . .
H19A H 0.4267 0.8790 -0.1336 0.027 Uiso 1 1 calc R U . . .
H19B H 0.3878 0.9065 -0.0026 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5075(2) 0.9255(4) 0.0307(5) 0.0245(12) Uani 1 1 d . . . . .
H20A H 0.4801 0.9872 0.0440 0.029 Uiso 1 1 calc R U . . .
H20B H 0.5278 0.9318 -0.0576 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5570(2) 0.9224(4) 0.1377(5) 0.0224(12) Uani 1 1 d . . . . .
C22 C 0.6158(3) 0.9677(4) 0.1220(5) 0.0259(12) Uani 1 1 d . . . . .
H22 H 0.6274 1.0006 0.0409 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6570(2) 0.9634(4) 0.2282(7) 0.0263(11) Uani 1 1 d . . . . .
H23 H 0.6974 0.9944 0.2212 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6392(2) 0.9140(4) 0.3445(6) 0.0248(12) Uani 1 1 d . . . . .
H24 H 0.6673 0.9103 0.4179 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5795(3) 0.8698(4) 0.3523(6) 0.0234(11) Uani 1 1 d . . . . .
H25 H 0.5674 0.8343 0.4313 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5055(2) 0.7376(4) -0.0245(5) 0.0239(11) Uani 1 1 d . . . . .
H26A H 0.4816 0.7077 -0.1001 0.029 Uiso 1 1 calc R U . . .
H26B H 0.5462 0.7639 -0.0591 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5177(2) 0.6530(4) 0.0780(5) 0.0206(11) Uani 1 1 d . . . . .
C28 C 0.4990(2) 0.6694(4) 0.2091(5) 0.0202(12) Uani 1 1 d . . . . .
C29 C 0.5152(2) 0.5974(4) 0.3054(5) 0.0221(11) Uani 1 1 d . . . . .
H29 H 0.5045 0.6099 0.3958 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5473(2) 0.5065(4) 0.2706(5) 0.0236(13) Uani 1 1 d . . . . .
H30 H 0.5586 0.4575 0.3374 0.028 Uiso 1 1 calc R U . . .
C31 C 0.5626(3) 0.4874(5) 0.1397(6) 0.0266(13) Uani 1 1 d . . . . .
H31 H 0.5830 0.4241 0.1154 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5481(2) 0.5615(4) 0.0432(5) 0.0221(11) Uani 1 1 d . . . . .
H32 H 0.5591 0.5492 -0.0471 0.027 Uiso 1 1 calc R U . . .
O1 O 0.5364(4) 0.8228(6) 0.7035(7) 0.051(3) Uani 0.5 1 d . . P . .
H2W H 0.5616 0.8736 0.7018 0.062 Uiso 0.5 1 d R U P . .
H1W H 0.5099 0.8259 0.6411 0.062 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh C28 2.012(5) . ?
Rh N1 2.081(4) . ?
Rh N2 2.108(4) . ?
Rh P 2.2728(14) . ?
Rh Cl1 2.3634(13) . ?
Rh Cl2 2.5221(12) . ?
P C7A 1.793(6) . ?
P C13 1.835(5) . ?
P C1 1.835(5) . ?
P C7B 1.938(15) . ?
N1 C19 1.489(6) . ?
N1 C20 1.502(7) . ?
N1 C26 1.520(7) . ?
N2 C25 1.334(7) . ?
N2 C21 1.344(7) . ?
C1 C2 1.370(7) . ?
C1 C6 1.398(7) . ?
C2 C3 1.387(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C7B C12B 1.407(19) . ?
C7B C8B 1.42(2) . ?
C8B C9B 1.360(17) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.375(19) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.39(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.374(19) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13 C14 1.401(7) . ?
C13 C18 1.401(7) . ?
C14 C15 1.387(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.504(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.504(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.387(7) . ?
C22 C23 1.380(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.517(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.383(7) . ?
C27 C28 1.391(7) . ?
C28 C29 1.379(7) . ?
C29 C30 1.394(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
O1 H2W 0.8424 . ?
O1 H1W 0.8443 . ?

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
C28 Rh N1 84.46(18) . . ?
C28 Rh N2 86.00(17) . . ?
N1 Rh N2 80.50(19) . . ?
C28 Rh P 89.75(13) . . ?
N1 Rh P 94.64(13) . . ?
N2 Rh P 173.82(13) . . ?
C28 Rh Cl1 94.07(14) . . ?
N1 Rh Cl1 172.63(14) . . ?
N2 Rh Cl1 92.21(14) . . ?
P Rh Cl1 92.58(5) . . ?
C28 Rh Cl2 174.94(15) . . ?
N1 Rh Cl2 90.60(12) . . ?
N2 Rh Cl2 92.10(11) . . ?
P Rh Cl2 91.76(5) . . ?
Cl1 Rh Cl2 90.68(5) . . ?
C7A P C13 103.4(3) . . ?
C7A P C1 100.6(3) . . ?
C13 P C1 103.7(2) . . ?
C13 P C7B 97.1(7) . . ?
C1 P C7B 106.4(5) . . ?
C7A P Rh 118.5(3) . . ?
C13 P Rh 112.91(18) . . ?
C1 P Rh 115.73(18) . . ?
C7B P Rh 118.5(4) . . ?
C19 N1 C20 105.2(4) . . ?
C19 N1 C26 110.1(4) . . ?
C20 N1 C26 109.6(4) . . ?
C19 N1 Rh 115.1(3) . . ?
C20 N1 Rh 105.2(3) . . ?
C26 N1 Rh 111.2(3) . . ?
C25 N2 C21 119.1(4) . . ?
C25 N2 Rh 127.2(4) . . ?
C21 N2 Rh 113.1(4) . . ?
C2 C1 C6 118.7(5) . . ?
C2 C1 P 122.5(4) . . ?
C6 C1 P 118.8(4) . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A P 117.5(4) . . ?
C12A C7A P 122.0(4) . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C12B C7B C8B 116.9(13) . . ?
C12B C7B P 121.2(13) . . ?
C8B C7B P 121.9(10) . . ?
C9B C8B C7B 121.0(15) . . ?
C9B C8B H8B 119.5 . . ?
C7B C8B H8B 119.5 . . ?
C8B C9B C10B 120.6(16) . . ?
C8B C9B H9B 119.7 . . ?
C10B C9B H9B 119.7 . . ?
C9B C10B C11B 120.5(13) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B H10B 119.8 . . ?
C12B C11B C10B 119.2(12) . . ?
C12B C11B H11B 120.4 . . ?
C10B C11B H11B 120.4 . . ?
C11B C12B C7B 121.5(15) . . ?
C11B C12B H12B 119.2 . . ?
C7B C12B H12B 119.2 . . ?
C14 C13 C18 118.7(5) . . ?
C14 C13 P 118.5(4) . . ?
C18 C13 P 122.8(4) . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 122.4(5) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C13 118.4(5) . . ?
C17 C18 C19 117.8(5) . . ?
C13 C18 C19 123.6(5) . . ?
N1 C19 C18 117.5(4) . . ?
N1 C19 H19A 107.9 . . ?
C18 C19 H19A 107.9 . . ?
N1 C19 H19B 107.9 . . ?
C18 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
N1 C20 C21 109.9(4) . . ?
N1 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N1 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N2 C21 C22 122.7(5) . . ?
N2 C21 C20 114.8(5) . . ?
C22 C21 C20 122.5(5) . . ?
C23 C22 C21 117.8(5) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N2 C25 C24 121.5(5) . . ?
N2 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C27 C26 N1 111.2(4) . . ?
C27 C26 H26A 109.4 . . ?
N1 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
N1 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C32 C27 C28 120.0(5) . . ?
C32 C27 C26 120.8(5) . . ?
C28 C27 C26 119.1(5) . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 Rh 126.8(4) . . ?
C27 C28 Rh 113.8(4) . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.4(5) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C27 C32 C31 120.4(5) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
H2W O1 H1W 111.8 . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.080

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol, dichloromethane'
####################################################################### 
# 
# 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_cmpnd_3
_database_code_depnum_ccdc_archive 'CCDC 1545262'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H28 Cl3 F3 N2 P Rh, C H2 Cl2'
_chemical_formula_sum            'C34 H30 Cl5 F3 N2 P Rh'
_chemical_formula_weight         834.73


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.5392(5)
_cell_length_b                   11.6573(7)
_cell_length_c                   19.4298(12)
_cell_angle_alpha                77.2720(10)
_cell_angle_beta                 89.8930(10)
_cell_angle_gamma                88.6930(10)
_cell_volume                     1665.22(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5568
_cell_measurement_theta_min      2.283
_cell_measurement_theta_max      28.182


_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.008
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7697
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 SMART APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19581
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.791
_diffrn_reflns_theta_max         28.714
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7748
_reflns_number_gt                6416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;
Asymmetric unit contains a rhodium complex and a dichloromethane solvent.

When convergence is achieved, the highest residual density peak is observed
close to a chlorine atoms of the solvent. Its interpretation as a minor
component of a disorder leads to unrealistic geometrical parameters. Therefore,
it has not been included in the model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+1.9670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7748
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 1.08424(3) 0.23317(2) 0.29438(2) 0.01405(8) Uani 1 1 d . . . . .
Cl1 Cl 1.33943(10) 0.11751(7) 0.29182(5) 0.01905(17) Uani 1 1 d . . . . .
Cl2 Cl 1.20821(11) 0.39692(7) 0.21939(4) 0.01817(17) Uani 1 1 d . . . . .
Cl3 Cl 1.20535(12) 0.30044(7) 0.39401(4) 0.02080(18) Uani 1 1 d . . . . .
P P 0.99381(11) 0.17722(7) 0.19512(5) 0.01397(17) Uani 1 1 d . . . . .
N1 N 0.8372(4) 0.3253(2) 0.30592(14) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.9655(4) 0.1019(2) 0.36627(15) 0.0156(6) Uani 1 1 d . . . . .
F1 F 0.2163(3) 0.6188(2) 0.31560(14) 0.0369(6) Uani 1 1 d . . . . .
F2 F 0.2022(3) 0.6611(2) 0.41751(14) 0.0405(6) Uani 1 1 d . . . . .
F3 F 0.3122(3) 0.7833(2) 0.33023(16) 0.0454(7) Uani 1 1 d . . . . .
C1 C 0.8609(4) 0.0463(3) 0.21100(18) 0.0173(7) Uani 1 1 d . . . . .
C2 C 0.9398(5) -0.0616(3) 0.24419(19) 0.0207(7) Uani 1 1 d . . . . .
H2 H 1.0598 -0.0648 0.2595 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8435(5) -0.1634(3) 0.2548(2) 0.0247(8) Uani 1 1 d . . . . .
H3 H 0.8964 -0.2359 0.2787 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6709(5) -0.1602(3) 0.2308(2) 0.0246(8) Uani 1 1 d . . . . .
H4 H 0.6068 -0.2310 0.2368 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5909(5) -0.0540(3) 0.1979(2) 0.0250(8) Uani 1 1 d . . . . .
H5 H 0.4717 -0.0519 0.1818 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6856(4) 0.0494(3) 0.18862(19) 0.0193(7) Uani 1 1 d . . . . .
H6 H 0.6301 0.1223 0.1669 0.023 Uiso 1 1 calc R U . . .
C7 C 1.1559(5) 0.1472(3) 0.13018(18) 0.0175(7) Uani 1 1 d . . . . .
C8 C 1.3021(4) 0.2186(3) 0.11085(18) 0.0187(7) Uani 1 1 d . . . . .
H8 H 1.3290 0.2776 0.1358 0.022 Uiso 1 1 calc R U . . .
C9 C 1.4080(5) 0.2027(3) 0.05499(19) 0.0219(8) Uani 1 1 d . . . . .
H9 H 1.5068 0.2518 0.0417 0.026 Uiso 1 1 calc R U . . .
C10 C 1.3720(5) 0.1166(3) 0.0184(2) 0.0235(8) Uani 1 1 d . . . . .
H10 H 1.4445 0.1075 -0.0202 0.028 Uiso 1 1 calc R U . . .
C11 C 1.2298(5) 0.0436(3) 0.0383(2) 0.0245(8) Uani 1 1 d . . . . .
H11 H 1.2063 -0.0169 0.0141 0.029 Uiso 1 1 calc R U . . .
C12 C 1.1212(5) 0.0590(3) 0.09370(19) 0.0196(7) Uani 1 1 d . . . . .
H12 H 1.0230 0.0094 0.1069 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8572(4) 0.2967(3) 0.14429(18) 0.0160(7) Uani 1 1 d . . . . .
C14 C 0.8854(5) 0.3406(3) 0.07277(19) 0.0195(7) Uani 1 1 d . . . . .
H14 H 0.9720 0.3039 0.0487 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7876(5) 0.4382(3) 0.03587(19) 0.0212(7) Uani 1 1 d . . . . .
H15 H 0.8073 0.4676 -0.0131 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6623(5) 0.4913(3) 0.0712(2) 0.0215(7) Uani 1 1 d . . . . .
H16 H 0.5960 0.5580 0.0465 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6325(4) 0.4481(3) 0.14244(19) 0.0189(7) Uani 1 1 d . . . . .
H17 H 0.5451 0.4850 0.1660 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7289(4) 0.3514(3) 0.17997(18) 0.0149(6) Uani 1 1 d . . . . .
C19 C 0.6906(4) 0.3051(3) 0.25709(18) 0.0175(7) Uani 1 1 d . . . . .
H19A H 0.6701 0.2196 0.2652 0.021 Uiso 1 1 calc R U . . .
H19B H 0.5799 0.3433 0.2693 0.021 Uiso 1 1 calc R U . . .
C20 C 0.7788(5) 0.2673(3) 0.37882(18) 0.0182(7) Uani 1 1 d . . . . .
H20A H 0.8421 0.3020 0.4137 0.022 Uiso 1 1 calc R U . . .
H20B H 0.6501 0.2826 0.3836 0.022 Uiso 1 1 calc R U . . .
C21 C 0.8147(5) 0.1375(3) 0.39441(19) 0.0199(7) Uani 1 1 d . . . . .
C22 C 0.7130(5) 0.0591(3) 0.4408(2) 0.0251(8) Uani 1 1 d . . . . .
H22 H 0.6040 0.0846 0.4577 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7702(5) -0.0569(3) 0.4626(2) 0.0281(9) Uani 1 1 d . . . . .
H23 H 0.7020 -0.1118 0.4948 0.034 Uiso 1 1 calc R U . . .
C24 C 0.9295(5) -0.0911(3) 0.43648(19) 0.0229(8) Uani 1 1 d . . . . .
H24 H 0.9740 -0.1695 0.4515 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0223(5) -0.0099(3) 0.38845(19) 0.0199(7) Uani 1 1 d . . . . .
H25 H 1.1306 -0.0341 0.3703 0.024 Uiso 1 1 calc R U . . .
C26 C 0.8611(5) 0.4556(3) 0.30035(18) 0.0167(7) Uani 1 1 d . . . . .
H26A H 0.8360 0.4970 0.2510 0.020 Uiso 1 1 calc R U . . .
H26B H 0.9872 0.4682 0.3100 0.020 Uiso 1 1 calc R U . . .
C27 C 0.7477(4) 0.5130(3) 0.34869(18) 0.0160(7) Uani 1 1 d . . . . .
C28 C 0.5747(4) 0.5543(3) 0.33362(18) 0.0170(7) Uani 1 1 d . . . . .
H28 H 0.5166 0.5414 0.2927 0.020 Uiso 1 1 calc R U . . .
C29 C 0.4864(4) 0.6145(3) 0.37849(19) 0.0179(7) Uani 1 1 d . . . . .
C30 C 0.5678(5) 0.6324(3) 0.4391(2) 0.0230(8) Uani 1 1 d . . . . .
H30 H 0.5067 0.6738 0.4692 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7392(5) 0.5893(3) 0.4553(2) 0.0251(8) Uani 1 1 d . . . . .
H31 H 0.7957 0.5998 0.4971 0.030 Uiso 1 1 calc R U . . .
C32 C 0.8276(5) 0.5305(3) 0.40989(19) 0.0209(7) Uani 1 1 d . . . . .
H32 H 0.9453 0.5016 0.4210 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3056(5) 0.6684(3) 0.3605(2) 0.0243(8) Uani 1 1 d . . . . .
C51 C 0.8747(7) 0.3061(5) 0.8477(3) 0.0613(18) Uani 1 1 d . . . . .
H51A H 0.8923 0.3913 0.8294 0.074 Uiso 1 1 calc R U . . .
H51B H 0.8876 0.2668 0.8077 0.074 Uiso 1 1 calc R U . . .
Cl4 Cl 0.66001(16) 0.28569(10) 0.88110(7) 0.0426(3) Uani 1 1 d . . . . .
Cl5 Cl 1.04078(16) 0.25114(12) 0.91042(6) 0.0468(3) Uani 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
Rh N2 2.052(3) . ?
Rh N1 2.164(3) . ?
Rh P 2.2780(9) . ?
Rh Cl1 2.3309(8) . ?
Rh Cl2 2.3433(8) . ?
Rh Cl3 2.4299(9) . ?
P C1 1.813(3) . ?
P C13 1.819(3) . ?
P C7 1.838(3) . ?
N1 C20 1.499(4) . ?
N1 C19 1.514(4) . ?
N1 C26 1.514(4) . ?
N2 C25 1.340(4) . ?
N2 C21 1.357(4) . ?
F1 C33 1.339(4) . ?
F2 C33 1.342(4) . ?
F3 C33 1.341(4) . ?
C1 C6 1.389(5) . ?
C1 C2 1.401(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 C12 1.401(5) . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 C18 1.409(4) . ?
C14 C15 1.399(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.506(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.495(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.379(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.520(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.389(5) . ?
C27 C32 1.390(5) . ?
C28 C29 1.394(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(5) . ?
C29 C33 1.497(5) . ?
C30 C31 1.387(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C51 Cl4 1.744(5) . ?
C51 Cl5 1.757(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 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
N2 Rh N1 81.85(11) . . ?
N2 Rh P 97.35(8) . . ?
N1 Rh P 93.88(8) . . ?
N2 Rh Cl1 91.93(8) . . ?
N1 Rh Cl1 173.74(8) . . ?
P Rh Cl1 87.52(3) . . ?
N2 Rh Cl2 173.92(8) . . ?
N1 Rh Cl2 93.63(7) . . ?
P Rh Cl2 86.98(3) . . ?
Cl1 Rh Cl2 92.53(3) . . ?
N2 Rh Cl3 87.39(8) . . ?
N1 Rh Cl3 89.41(8) . . ?
P Rh Cl3 174.57(3) . . ?
Cl1 Rh Cl3 89.67(3) . . ?
Cl2 Rh Cl3 88.50(3) . . ?
C1 P C13 107.03(15) . . ?
C1 P C7 102.32(16) . . ?
C13 P C7 103.22(15) . . ?
C1 P Rh 114.75(12) . . ?
C13 P Rh 107.51(11) . . ?
C7 P Rh 120.79(12) . . ?
C20 N1 C19 105.7(3) . . ?
C20 N1 C26 110.3(3) . . ?
C19 N1 C26 110.6(2) . . ?
C20 N1 Rh 102.96(19) . . ?
C19 N1 Rh 114.19(19) . . ?
C26 N1 Rh 112.63(19) . . ?
C25 N2 C21 118.6(3) . . ?
C25 N2 Rh 127.7(2) . . ?
C21 N2 Rh 113.7(2) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 P 121.9(3) . . ?
C2 C1 P 118.9(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C12 119.2(3) . . ?
C8 C7 P 121.4(3) . . ?
C12 C7 P 119.0(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 119.6(3) . . ?
C14 C13 P 121.6(3) . . ?
C18 C13 P 118.6(3) . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 119.0(3) . . ?
C17 C18 C19 119.5(3) . . ?
C13 C18 C19 121.4(3) . . ?
C18 C19 N1 114.0(3) . . ?
C18 C19 H19A 108.7 . . ?
N1 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
N1 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 N1 111.6(3) . . ?
C21 C20 H20A 109.3 . . ?
N1 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
N1 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N2 C21 C22 121.3(3) . . ?
N2 C21 C20 115.8(3) . . ?
C22 C21 C20 122.5(3) . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N2 C25 C24 122.5(3) . . ?
N2 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
N1 C26 C27 116.7(3) . . ?
N1 C26 H26A 108.1 . . ?
C27 C26 H26A 108.1 . . ?
N1 C26 H26B 108.1 . . ?
C27 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C28 C27 C32 118.7(3) . . ?
C28 C27 C26 124.2(3) . . ?
C32 C27 C26 117.0(3) . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 C33 117.9(3) . . ?
C28 C29 C33 121.1(3) . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C27 C32 C31 121.5(3) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
F1 C33 F3 106.1(3) . . ?
F1 C33 F2 106.3(3) . . ?
F3 C33 F2 105.8(3) . . ?
F1 C33 C29 113.3(3) . . ?
F3 C33 C29 112.1(3) . . ?
F2 C33 C29 112.6(3) . . ?
Cl4 C51 Cl5 113.5(3) . . ?
Cl4 C51 H51A 108.9 . . ?
Cl5 C51 H51A 108.9 . . ?
Cl4 C51 H51B 108.9 . . ?
Cl5 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?

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
C13 P C1 C6 -2.7(3) . . . . ?
C7 P C1 C6 -110.9(3) . . . . ?
Rh P C1 C6 116.5(3) . . . . ?
C13 P C1 C2 174.6(3) . . . . ?
C7 P C1 C2 66.5(3) . . . . ?
Rh P C1 C2 -66.2(3) . . . . ?
C6 C1 C2 C3 -0.4(5) . . . . ?
P C1 C2 C3 -177.8(3) . . . . ?
C1 C2 C3 C4 2.1(6) . . . . ?
C2 C3 C4 C5 -2.2(6) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
P C1 C6 C5 176.1(3) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C1 P C7 C8 -170.3(3) . . . . ?
C13 P C7 C8 78.6(3) . . . . ?
Rh P C7 C8 -41.3(3) . . . . ?
C1 P C7 C12 16.9(3) . . . . ?
C13 P C7 C12 -94.1(3) . . . . ?
Rh P C7 C12 145.9(2) . . . . ?
C12 C7 C8 C9 1.4(5) . . . . ?
P C7 C8 C9 -171.4(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C11 -1.0(5) . . . . ?
C9 C10 C11 C12 1.6(6) . . . . ?
C10 C11 C12 C7 -0.7(5) . . . . ?
C8 C7 C12 C11 -0.8(5) . . . . ?
P C7 C12 C11 172.2(3) . . . . ?
C1 P C13 C14 -105.5(3) . . . . ?
C7 P C13 C14 2.0(3) . . . . ?
Rh P C13 C14 130.7(3) . . . . ?
C1 P C13 C18 79.3(3) . . . . ?
C7 P C13 C18 -173.2(3) . . . . ?
Rh P C13 C18 -44.4(3) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
P C13 C14 C15 -175.2(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 C13 -0.5(5) . . . . ?
C16 C17 C18 C19 -178.8(3) . . . . ?
C14 C13 C18 C17 0.3(5) . . . . ?
P C13 C18 C17 175.5(2) . . . . ?
C14 C13 C18 C19 178.5(3) . . . . ?
P C13 C18 C19 -6.3(4) . . . . ?
C17 C18 C19 N1 -110.5(3) . . . . ?
C13 C18 C19 N1 71.2(4) . . . . ?
C20 N1 C19 C18 -176.8(3) . . . . ?
C26 N1 C19 C18 63.9(3) . . . . ?
Rh N1 C19 C18 -64.3(3) . . . . ?
C19 N1 C20 C21 80.6(3) . . . . ?
C26 N1 C20 C21 -159.9(3) . . . . ?
Rh N1 C20 C21 -39.5(3) . . . . ?
C25 N2 C21 C22 -5.0(5) . . . . ?
Rh N2 C21 C22 176.5(3) . . . . ?
C25 N2 C21 C20 168.0(3) . . . . ?
Rh N2 C21 C20 -10.5(4) . . . . ?
N1 C20 C21 N2 35.8(4) . . . . ?
N1 C20 C21 C22 -151.3(3) . . . . ?
N2 C21 C22 C23 3.9(6) . . . . ?
C20 C21 C22 C23 -168.6(4) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C22 C23 C24 C25 -1.9(6) . . . . ?
C21 N2 C25 C24 2.7(5) . . . . ?
Rh N2 C25 C24 -179.1(3) . . . . ?
C23 C24 C25 N2 0.7(6) . . . . ?
C20 N1 C26 C27 -28.2(4) . . . . ?
C19 N1 C26 C27 88.3(3) . . . . ?
Rh N1 C26 C27 -142.6(2) . . . . ?
N1 C26 C27 C28 -84.2(4) . . . . ?
N1 C26 C27 C32 99.4(4) . . . . ?
C32 C27 C28 C29 1.7(5) . . . . ?
C26 C27 C28 C29 -174.7(3) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C27 C28 C29 C33 174.9(3) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C33 C29 C30 C31 -176.4(3) . . . . ?
C29 C30 C31 C32 1.0(6) . . . . ?
C28 C27 C32 C31 -0.9(5) . . . . ?
C26 C27 C32 C31 175.7(3) . . . . ?
C30 C31 C32 C27 -0.5(6) . . . . ?
C30 C29 C33 F1 -160.6(3) . . . . ?
C28 C29 C33 F1 23.2(5) . . . . ?
C30 C29 C33 F3 79.3(4) . . . . ?
C28 C29 C33 F3 -96.9(4) . . . . ?
C30 C29 C33 F2 -39.9(4) . . . . ?
C28 C29 C33 F2 143.9(3) . . . . ?

_refine_diff_density_max         1.528
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.120

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_cmpnd_1
_database_code_depnum_ccdc_archive 'CCDC 1545261'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H29 Cl3 N2 P Rh, C H2 Cl2'
_chemical_formula_sum            'C33 H31 Cl5 N2 P Rh'
_chemical_formula_weight         766.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1484(5)
_cell_length_b                   10.2653(5)
_cell_length_c                   17.2027(9)
_cell_angle_alpha                94.4090(10)
_cell_angle_beta                 99.2140(10)
_cell_angle_gamma                117.8540(10)
_cell_volume                     1540.23(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.278
_cell_measurement_theta_max      29.278

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.068
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_T_max  0.9245
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 APEX DUO CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            64867
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         29.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8132
_reflns_number_gt                7024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  
'XCIF program, PLATON(Spek,1998), PARST(Nardelli,1995)'

_refine_special_details          
;
Asymmetric unit contains a Rhodium complex and a CH2Cl2 solvent.

All hydrogen atoms are observed in Fourier difference maps. Most of them
have been freely refined. Isotropic atomic displacement parameters of
H20a and H20b have been restrained to be 1.2 times the equivalent
atomic displacement parameter of C20 atom. 

Hydrogen atoms of dichloromethane have been included
in the model in calculated positions and refined with a riding
model.

When convergence is achieved residual density peaks are found close to 
the metal atom. They have no chemical sense.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+0.9832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8132
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 0.61738(2) 0.54014(2) 0.72988(2) 0.01144(5) Uani 1 1 d . . . . .
P P 0.77852(5) 0.70158(5) 0.84376(3) 0.01246(9) Uani 1 1 d . . . . .
Cl1 Cl 0.65429(5) 0.34837(5) 0.77598(3) 0.01849(10) Uani 1 1 d . . . . .
Cl2 Cl 0.41902(5) 0.48995(5) 0.79656(3) 0.01571(9) Uani 1 1 d . . . . .
Cl3 Cl 0.43487(5) 0.36069(5) 0.61293(3) 0.01581(9) Uani 1 1 d . . . . .
N1 N 0.59186(17) 0.71091(17) 0.67541(9) 0.0117(3) Uani 1 1 d . . . . .
N2 N 0.77841(17) 0.58792(17) 0.66354(10) 0.0133(3) Uani 1 1 d . . . . .
C1 C 0.9758(2) 0.8249(2) 0.83696(11) 0.0152(4) Uani 1 1 d . . . . .
C2 C 1.0694(2) 0.7624(2) 0.82622(12) 0.0186(4) Uani 1 1 d . . . . .
C3 C 1.2172(2) 0.8517(3) 0.81702(13) 0.0228(4) Uani 1 1 d . . . . .
C4 C 1.2734(2) 1.0037(3) 0.81807(13) 0.0230(4) Uani 1 1 d . . . . .
C5 C 1.1838(2) 1.0681(2) 0.83184(13) 0.0214(4) Uani 1 1 d . . . . .
C6 C 1.0356(2) 0.9790(2) 0.84175(12) 0.0177(4) Uani 1 1 d . . . . .
C7 C 0.7985(2) 0.6266(2) 0.93495(11) 0.0156(4) Uani 1 1 d . . . . .
C8 C 0.6731(2) 0.5075(2) 0.95336(13) 0.0202(4) Uani 1 1 d . . . . .
C9 C 0.6889(2) 0.4577(2) 1.02510(13) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.8293(3) 0.5244(3) 1.07896(13) 0.0228(4) Uani 1 1 d . . . . .
C11 C 0.9542(3) 0.6413(3) 1.06071(13) 0.0255(5) Uani 1 1 d . . . . .
C12 C 0.9399(2) 0.6936(2) 0.98955(13) 0.0207(4) Uani 1 1 d . . . . .
C13 C 0.7106(2) 0.8325(2) 0.86530(11) 0.0139(3) Uani 1 1 d . . . . .
C14 C 0.7010(2) 0.8728(2) 0.94239(12) 0.0165(4) Uani 1 1 d . . . . .
C15 C 0.6639(2) 0.9850(2) 0.95924(12) 0.0190(4) Uani 1 1 d . . . . .
C16 C 0.6400(2) 1.0587(2) 0.89919(13) 0.0190(4) Uani 1 1 d . . . . .
C17 C 0.6463(2) 1.0166(2) 0.82132(12) 0.0161(4) Uani 1 1 d . . . . .
C18 C 0.6799(2) 0.9022(2) 0.80312(11) 0.0133(3) Uani 1 1 d . . . . .
C19 C 0.6962(2) 0.8680(2) 0.71916(11) 0.0130(3) Uani 1 1 d . . . . .
C20 C 0.6385(2) 0.7000(2) 0.59761(11) 0.0135(3) Uani 1 1 d . . . . .
H20A H 0.552(3) 0.615(3) 0.5617(14) 0.016 Uiso 1 1 d . U . . .
H20B H 0.659(3) 0.788(3) 0.5753(14) 0.016 Uiso 1 1 d . U . . .
C21 C 0.7702(2) 0.6692(2) 0.60688(11) 0.0135(3) Uani 1 1 d . . . . .
C22 C 0.8693(2) 0.7091(2) 0.55529(12) 0.0155(4) Uani 1 1 d . . . . .
C23 C 0.9801(2) 0.6641(2) 0.56246(12) 0.0180(4) Uani 1 1 d . . . . .
C24 C 0.9857(2) 0.5789(2) 0.61992(12) 0.0181(4) Uani 1 1 d . . . . .
C25 C 0.8834(2) 0.5419(2) 0.66928(12) 0.0163(4) Uani 1 1 d . . . . .
C26 C 0.4268(2) 0.6792(2) 0.65820(12) 0.0142(3) Uani 1 1 d . . . . .
C27 C 0.3891(2) 0.7678(2) 0.60108(11) 0.0141(3) Uani 1 1 d . . . . .
C28 C 0.3827(2) 0.8954(2) 0.62992(13) 0.0179(4) Uani 1 1 d . . . . .
C29 C 0.3416(2) 0.9741(2) 0.57780(14) 0.0222(4) Uani 1 1 d . . . . .
C30 C 0.3078(2) 0.9264(2) 0.49594(14) 0.0231(4) Uani 1 1 d . . . . .
C31 C 0.3133(2) 0.8004(2) 0.46621(13) 0.0203(4) Uani 1 1 d . . . . .
C32 C 0.3515(2) 0.7204(2) 0.51822(12) 0.0161(4) Uani 1 1 d . . . . .
C50 C 0.9160(3) 0.7565(2) 0.34012(14) 0.0251(4) Uani 1 1 d . . . . .
H50A H 0.8088 0.7054 0.3092 0.030 Uiso 1 1 calc R U . . .
H50B H 0.9222 0.7014 0.3841 0.030 Uiso 1 1 calc R U . . .
Cl4 Cl 0.96760(6) 0.94087(6) 0.38101(3) 0.02332(11) Uani 1 1 d . . . . .
Cl5 Cl 1.03563(6) 0.75178(6) 0.27700(3) 0.02228(10) Uani 1 1 d . . . . .
H2 H 1.036(3) 0.660(3) 0.8278(14) 0.019(6) Uiso 1 1 d . . . . .
H3 H 1.272(3) 0.808(3) 0.8106(16) 0.027(7) Uiso 1 1 d . . . . .
H4 H 1.370(3) 1.064(3) 0.8100(16) 0.027(7) Uiso 1 1 d . . . . .
H5 H 1.221(3) 1.172(3) 0.8354(15) 0.023(6) Uiso 1 1 d . . . . .
H6 H 0.976(3) 1.024(3) 0.8506(15) 0.023(6) Uiso 1 1 d . . . . .
H8 H 0.577(3) 0.458(3) 0.9138(14) 0.019(6) Uiso 1 1 d . . . . .
H9 H 0.602(3) 0.376(3) 1.0384(16) 0.033(7) Uiso 1 1 d . . . . .
H10 H 0.841(3) 0.494(3) 1.1261(15) 0.015(6) Uiso 1 1 d . . . . .
H11 H 1.055(4) 0.691(3) 1.0958(18) 0.042(8) Uiso 1 1 d . . . . .
H12 H 1.022(3) 0.775(3) 0.9782(15) 0.025(6) Uiso 1 1 d . . . . .
H14 H 0.719(3) 0.826(3) 0.9828(16) 0.024(6) Uiso 1 1 d . . . . .
H15 H 0.660(3) 1.010(3) 1.0091(15) 0.018(6) Uiso 1 1 d . . . . .
H16 H 0.623(3) 1.137(3) 0.9100(16) 0.026(7) Uiso 1 1 d . . . . .
H17 H 0.634(3) 1.071(3) 0.7829(14) 0.017(6) Uiso 1 1 d . . . . .
H19A H 0.797(3) 0.887(2) 0.7198(13) 0.016(6) Uiso 1 1 d . . . . .
H19B H 0.683(3) 0.935(3) 0.6883(14) 0.014(5) Uiso 1 1 d . . . . .
H22 H 0.861(3) 0.766(3) 0.5180(14) 0.014(6) Uiso 1 1 d . . . . .
H23 H 1.049(3) 0.693(3) 0.5278(15) 0.021(6) Uiso 1 1 d . . . . .
H24 H 1.057(3) 0.548(3) 0.6260(16) 0.031(7) Uiso 1 1 d . . . . .
H25 H 0.880(3) 0.482(3) 0.7073(14) 0.013(5) Uiso 1 1 d . . . . .
H26A H 0.364(3) 0.572(3) 0.6378(14) 0.016(6) Uiso 1 1 d . . . . .
H26B H 0.409(3) 0.699(3) 0.7086(14) 0.014(6) Uiso 1 1 d . . . . .
H28 H 0.403(3) 0.927(3) 0.6837(16) 0.022(6) Uiso 1 1 d . . . . .
H29 H 0.343(3) 1.060(3) 0.6006(15) 0.025(6) Uiso 1 1 d . . . . .
H30 H 0.280(3) 0.980(3) 0.4596(15) 0.023(6) Uiso 1 1 d . . . . .
H31 H 0.295(3) 0.771(3) 0.4121(16) 0.025(7) Uiso 1 1 d . . . . .
H32 H 0.348(3) 0.630(3) 0.4960(15) 0.021(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh N2 2.0366(15) . ?
Rh N1 2.1488(15) . ?
Rh P 2.2805(5) . ?
Rh Cl1 2.3406(5) . ?
Rh Cl2 2.3440(5) . ?
Rh Cl3 2.4331(5) . ?
P C13 1.8131(19) . ?
P C7 1.823(2) . ?
P C1 1.831(2) . ?
N1 C19 1.501(2) . ?
N1 C20 1.502(2) . ?
N1 C26 1.521(2) . ?
N2 C25 1.346(2) . ?
N2 C21 1.348(2) . ?
C1 C6 1.395(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.95(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.88(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.92(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.94(3) . ?
C6 H6 0.94(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.97(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.96(3) . ?
C10 C11 1.382(3) . ?
C10 H10 0.90(2) . ?
C11 C12 1.387(3) . ?
C11 H11 0.97(3) . ?
C12 H12 0.93(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.405(3) . ?
C14 C15 1.393(3) . ?
C14 H14 0.92(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.89(3) . ?
C16 C17 1.396(3) . ?
C16 H16 0.91(3) . ?
C17 C18 1.394(3) . ?
C17 H17 0.93(2) . ?
C18 C19 1.513(3) . ?
C19 H19A 0.94(2) . ?
C19 H19B 0.95(2) . ?
C20 C21 1.500(2) . ?
C20 H20A 0.97(2) . ?
C20 H20B 0.96(2) . ?
C21 C22 1.387(3) . ?
C22 C23 1.394(3) . ?
C22 H22 0.92(2) . ?
C23 C24 1.381(3) . ?
C23 H23 0.95(3) . ?
C24 C25 1.381(3) . ?
C24 H24 0.91(3) . ?
C25 H25 0.92(2) . ?
C26 C27 1.511(3) . ?
C26 H26A 0.98(2) . ?
C26 H26B 0.94(2) . ?
C27 C28 1.398(3) . ?
C27 C32 1.400(3) . ?
C28 C29 1.392(3) . ?
C28 H28 0.91(3) . ?
C29 C30 1.387(3) . ?
C29 H29 0.93(3) . ?
C30 C31 1.383(3) . ?
C30 H30 0.96(3) . ?
C31 C32 1.388(3) . ?
C31 H31 0.92(3) . ?
C32 H32 0.96(3) . ?
C50 Cl4 1.761(2) . ?
C50 Cl5 1.767(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 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
N2 Rh N1 81.93(6) . . ?
N2 Rh P 96.59(5) . . ?
N1 Rh P 93.64(4) . . ?
N2 Rh Cl1 92.20(5) . . ?
N1 Rh Cl1 173.35(4) . . ?
P Rh Cl1 90.129(18) . . ?
N2 Rh Cl2 174.65(5) . . ?
N1 Rh Cl2 93.60(4) . . ?
P Rh Cl2 86.608(17) . . ?
Cl1 Rh Cl2 92.086(17) . . ?
N2 Rh Cl3 86.54(5) . . ?
N1 Rh Cl3 87.73(4) . . ?
P Rh Cl3 176.724(17) . . ?
Cl1 Rh Cl3 88.797(17) . . ?
Cl2 Rh Cl3 90.338(17) . . ?
C13 P C7 106.66(9) . . ?
C13 P C1 102.64(9) . . ?
C7 P C1 104.04(9) . . ?
C13 P Rh 106.91(6) . . ?
C7 P Rh 118.78(7) . . ?
C1 P Rh 116.32(6) . . ?
C19 N1 C20 106.64(14) . . ?
C19 N1 C26 110.28(14) . . ?
C20 N1 C26 109.09(14) . . ?
C19 N1 Rh 115.35(11) . . ?
C20 N1 Rh 102.94(11) . . ?
C26 N1 Rh 112.01(11) . . ?
C25 N2 C21 119.24(16) . . ?
C25 N2 Rh 126.66(13) . . ?
C21 N2 Rh 114.05(12) . . ?
C6 C1 C2 118.88(18) . . ?
C6 C1 P 122.16(14) . . ?
C2 C1 P 118.96(15) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 118.4(15) . . ?
C1 C2 H2 121.1(15) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 122.4(18) . . ?
C2 C3 H3 117.2(18) . . ?
C3 C4 C5 119.81(19) . . ?
C3 C4 H4 121.9(17) . . ?
C5 C4 H4 118.3(17) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 121.4(16) . . ?
C6 C5 H5 118.6(16) . . ?
C1 C6 C5 120.41(19) . . ?
C1 C6 H6 120.5(16) . . ?
C5 C6 H6 119.0(16) . . ?
C8 C7 C12 119.10(18) . . ?
C8 C7 P 121.04(15) . . ?
C12 C7 P 119.79(15) . . ?
C9 C8 C7 120.11(19) . . ?
C9 C8 H8 121.4(15) . . ?
C7 C8 H8 118.4(14) . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 120.4(17) . . ?
C10 C9 H9 119.0(17) . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 119.1(16) . . ?
C9 C10 H10 121.3(16) . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 123.1(18) . . ?
C12 C11 H11 116.3(18) . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12 120.8(16) . . ?
C7 C12 H12 119.1(16) . . ?
C14 C13 C18 120.36(17) . . ?
C14 C13 P 121.38(15) . . ?
C18 C13 P 118.05(14) . . ?
C13 C14 C15 120.43(19) . . ?
C13 C14 H14 120.5(16) . . ?
C15 C14 H14 119.0(16) . . ?
C16 C15 C14 119.60(19) . . ?
C16 C15 H15 121.8(16) . . ?
C14 C15 H15 118.5(16) . . ?
C15 C16 C17 120.23(19) . . ?
C15 C16 H16 120.7(17) . . ?
C17 C16 H16 119.1(17) . . ?
C18 C17 C16 120.82(18) . . ?
C18 C17 H17 121.0(15) . . ?
C16 C17 H17 118.1(15) . . ?
C17 C18 C13 118.48(17) . . ?
C17 C18 C19 118.78(17) . . ?
C13 C18 C19 122.49(16) . . ?
N1 C19 C18 116.24(15) . . ?
N1 C19 H19A 106.2(14) . . ?
C18 C19 H19A 110.3(14) . . ?
N1 C19 H19B 108.9(14) . . ?
C18 C19 H19B 109.2(14) . . ?
H19A C19 H19B 105.4(19) . . ?
C21 C20 N1 111.83(15) . . ?
C21 C20 H20A 107.2(14) . . ?
N1 C20 H20A 106.7(14) . . ?
C21 C20 H20B 112.3(14) . . ?
N1 C20 H20B 109.9(14) . . ?
H20A C20 H20B 108.7(19) . . ?
N2 C21 C22 121.67(17) . . ?
N2 C21 C20 116.02(16) . . ?
C22 C21 C20 122.03(17) . . ?
C21 C22 C23 119.01(18) . . ?
C21 C22 H22 118.7(15) . . ?
C23 C22 H22 122.3(15) . . ?
C24 C23 C22 118.76(18) . . ?
C24 C23 H23 122.2(15) . . ?
C22 C23 H23 119.0(15) . . ?
C25 C24 C23 119.56(18) . . ?
C25 C24 H24 119.7(17) . . ?
C23 C24 H24 120.7(17) . . ?
N2 C25 C24 121.74(19) . . ?
N2 C25 H25 115.4(14) . . ?
C24 C25 H25 122.9(14) . . ?
C27 C26 N1 115.92(15) . . ?
C27 C26 H26A 110.7(14) . . ?
N1 C26 H26A 106.0(14) . . ?
C27 C26 H26B 111.1(14) . . ?
N1 C26 H26B 104.4(14) . . ?
H26A C26 H26B 108(2) . . ?
C28 C27 C32 118.21(18) . . ?
C28 C27 C26 120.60(18) . . ?
C32 C27 C26 121.10(17) . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28 119.1(16) . . ?
C27 C28 H28 119.9(16) . . ?
C30 C29 C28 119.70(19) . . ?
C30 C29 H29 123.4(16) . . ?
C28 C29 H29 116.9(16) . . ?
C31 C30 C29 120.17(19) . . ?
C31 C30 H30 119.6(15) . . ?
C29 C30 H30 120.2(15) . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31 120.1(16) . . ?
C32 C31 H31 119.7(16) . . ?
C31 C32 C27 120.75(19) . . ?
C31 C32 H32 118.3(15) . . ?
C27 C32 H32 120.9(15) . . ?
Cl4 C50 Cl5 112.03(12) . . ?
Cl4 C50 H50A 109.2 . . ?
Cl5 C50 H50A 109.2 . . ?
Cl4 C50 H50B 109.2 . . ?
Cl5 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?

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
C13 P C1 C6 -4.80(18) . . . . ?
C7 P C1 C6 -115.84(17) . . . . ?
Rh P C1 C6 111.52(16) . . . . ?
C13 P C1 C2 175.51(16) . . . . ?
C7 P C1 C2 64.48(17) . . . . ?
Rh P C1 C2 -68.16(17) . . . . ?
C6 C1 C2 C3 -2.8(3) . . . . ?
P C1 C2 C3 176.93(16) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 2.8(3) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C2 C1 C6 C5 3.3(3) . . . . ?
P C1 C6 C5 -176.41(16) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C13 P C7 C8 83.26(18) . . . . ?
C1 P C7 C8 -168.66(16) . . . . ?
Rh P C7 C8 -37.45(19) . . . . ?
C13 P C7 C12 -93.58(17) . . . . ?
C1 P C7 C12 14.50(18) . . . . ?
Rh P C7 C12 145.71(14) . . . . ?
C12 C7 C8 C9 0.5(3) . . . . ?
P C7 C8 C9 -176.33(16) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
P C7 C12 C11 177.09(17) . . . . ?
C7 P C13 C14 7.68(18) . . . . ?
C1 P C13 C14 -101.38(17) . . . . ?
Rh P C13 C14 135.73(15) . . . . ?
C7 P C13 C18 -177.55(14) . . . . ?
C1 P C13 C18 73.39(16) . . . . ?
Rh P C13 C18 -49.51(15) . . . . ?
C18 C13 C14 C15 -1.4(3) . . . . ?
P C13 C14 C15 173.26(15) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
C14 C15 C16 C17 2.8(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C16 C17 C18 C13 -1.5(3) . . . . ?
C16 C17 C18 C19 -175.80(17) . . . . ?
C14 C13 C18 C17 2.8(3) . . . . ?
P C13 C18 C17 -172.03(14) . . . . ?
C14 C13 C18 C19 176.91(17) . . . . ?
P C13 C18 C19 2.1(2) . . . . ?
C20 N1 C19 C18 -174.85(15) . . . . ?
C26 N1 C19 C18 66.84(19) . . . . ?
Rh N1 C19 C18 -61.27(17) . . . . ?
C17 C18 C19 N1 -122.36(18) . . . . ?
C13 C18 C19 N1 63.5(2) . . . . ?
C19 N1 C20 C21 83.56(17) . . . . ?
C26 N1 C20 C21 -157.35(15) . . . . ?
Rh N1 C20 C21 -38.25(16) . . . . ?
C25 N2 C21 C22 -1.3(3) . . . . ?
Rh N2 C21 C22 -178.72(14) . . . . ?
C25 N2 C21 C20 172.71(17) . . . . ?
Rh N2 C21 C20 -4.7(2) . . . . ?
N1 C20 C21 N2 31.0(2) . . . . ?
N1 C20 C21 C22 -154.99(17) . . . . ?
N2 C21 C22 C23 -0.1(3) . . . . ?
C20 C21 C22 C23 -173.74(18) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C21 N2 C25 C24 1.7(3) . . . . ?
Rh N2 C25 C24 178.72(14) . . . . ?
C23 C24 C25 N2 -0.6(3) . . . . ?
C19 N1 C26 C27 65.7(2) . . . . ?
C20 N1 C26 C27 -51.1(2) . . . . ?
Rh N1 C26 C27 -164.36(13) . . . . ?
N1 C26 C27 C28 -98.7(2) . . . . ?
N1 C26 C27 C32 84.8(2) . . . . ?
C32 C27 C28 C29 -0.6(3) . . . . ?
C26 C27 C28 C29 -177.21(17) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 C31 0.7(3) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C27 -1.8(3) . . . . ?
C28 C27 C32 C31 1.8(3) . . . . ?
C26 C27 C32 C31 178.39(17) . . . . ?

_refine_diff_density_max         1.259
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.091

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_cmpnd_7
_database_code_depnum_ccdc_archive 'CCDC 1545265'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H27 Cl2 F3 N2 P Rh, 0.5(H2 O)'
_chemical_formula_sum            'C33 H28 Cl2 F3 N2 O0.50 P Rh'
_chemical_formula_weight         722.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   13.3199(6)
_cell_length_b                   11.3820(5)
_cell_length_c                   20.6691(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3133.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.353
_cell_measurement_theta_max      28.493

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7663
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 SMART APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            36228
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         28.625
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7377
_reflns_number_gt                7187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.896
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;
After modelling the rhodium complex molecule, a residual density peak
of 1.51 e/A³ is observed in the intermolecular region. It has been 
interpreted as the oxygen atom of a water mocules.

The refinement of a whole water molecule in the asymmetric unit leads
to unrealistic thermal parameters. Therefore, the occupancy
factor has been fixed to 0.5. Furthermore, it has been split
in two sets of positions with complementary occupancy factors 
(0.310/0.182(8)) and a commond isotropic thermal parameter.
Hydrogen atoms of water molecule have not been included in the 
model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+0.6560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3341 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7377
_refine_ls_number_parameters     388
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 0.63603(2) 0.65255(2) 0.51680(2) 0.01289(6) Uani 1 1 d . . . . .
Cl1 Cl 0.78974(5) 0.72546(6) 0.55716(3) 0.02026(13) Uani 1 1 d . . . . .
Cl2 Cl 0.72196(5) 0.50202(5) 0.45008(3) 0.01895(13) Uani 1 1 d . . . . .
P P 0.63523(5) 0.78687(6) 0.43614(3) 0.01447(13) Uani 1 1 d . . . . .
F1 F 0.37388(19) 1.0808(2) 0.68290(13) 0.0480(6) Uani 1 1 d . . . . .
F2 F 0.36959(14) 0.94345(19) 0.75281(9) 0.0341(5) Uani 1 1 d . . . . .
F3 F 0.25855(16) 0.9481(2) 0.67791(11) 0.0469(6) Uani 1 1 d . . . . .
N1 N 0.49712(16) 0.57952(18) 0.49299(11) 0.0138(4) Uani 1 1 d . . . . .
N2 N 0.62446(17) 0.5260(2) 0.59129(13) 0.0192(5) Uani 1 1 d . . . . .
C1 C 0.7319(2) 0.7672(2) 0.37432(14) 0.0192(5) Uani 1 1 d . . . . .
C2 C 0.7105(2) 0.7771(3) 0.30829(15) 0.0240(6) Uani 1 1 d . . . . .
H2 H 0.6436 0.7914 0.2946 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7863(3) 0.7661(3) 0.26250(16) 0.0311(7) Uani 1 1 d . . . . .
H3 H 0.7709 0.7720 0.2177 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8843(3) 0.7465(3) 0.28203(17) 0.0330(7) Uani 1 1 d . . . . .
H4 H 0.9363 0.7407 0.2507 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9068(2) 0.7354(3) 0.34736(17) 0.0310(7) Uani 1 1 d . . . . .
H5 H 0.9740 0.7212 0.3607 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8310(2) 0.7452(3) 0.39314(15) 0.0247(6) Uani 1 1 d . . . . .
H6 H 0.8466 0.7368 0.4378 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6488(2) 0.9399(2) 0.46089(13) 0.0173(5) Uani 1 1 d . . . . .
C8 C 0.5666(2) 1.0018(2) 0.48544(13) 0.0214(6) Uani 1 1 d . . . . .
H8 H 0.5036 0.9635 0.4898 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5761(2) 1.1182(3) 0.50342(14) 0.0258(6) Uani 1 1 d . . . . .
H9 H 0.5195 1.1597 0.5195 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6683(3) 1.1747(3) 0.49807(15) 0.0283(7) Uani 1 1 d . . . . .
H10 H 0.6748 1.2551 0.5098 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7506(2) 1.1127(3) 0.47539(15) 0.0263(6) Uani 1 1 d . . . . .
H11 H 0.8139 1.1506 0.4725 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7416(2) 0.9960(2) 0.45691(14) 0.0215(5) Uani 1 1 d . . . . .
H12 H 0.7987 0.9543 0.4416 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5169(2) 0.7894(2) 0.39169(13) 0.0168(5) Uani 1 1 d . . . . .
C14 C 0.4894(2) 0.8916(2) 0.35725(13) 0.0197(5) Uani 1 1 d . . . . .
H14 H 0.5330 0.9577 0.3575 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4001(2) 0.8972(2) 0.32309(14) 0.0222(6) Uani 1 1 d . . . . .
H15 H 0.3830 0.9663 0.2998 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3355(2) 0.8010(3) 0.32306(14) 0.0221(5) Uani 1 1 d . . . . .
H16 H 0.2736 0.8045 0.3003 0.027 Uiso 1 1 calc R U . . .
C17 C 0.36224(19) 0.6996(3) 0.35671(13) 0.0190(6) Uani 1 1 d . . . . .
H17 H 0.3180 0.6341 0.3564 0.023 Uiso 1 1 calc R U . . .
C18 C 0.4520(2) 0.6920(2) 0.39065(12) 0.0158(5) Uani 1 1 d . . . . .
C19 C 0.4766(2) 0.5757(2) 0.42179(12) 0.0154(5) Uani 1 1 d . . . . .
H19A H 0.4199 0.5213 0.4141 0.019 Uiso 1 1 calc R U . . .
H19B H 0.5363 0.5424 0.3999 0.019 Uiso 1 1 calc R U . . .
C20 C 0.50347(18) 0.4536(2) 0.51458(15) 0.0172(4) Uani 1 1 d . . . . .
H20A H 0.4352 0.4193 0.5162 0.021 Uiso 1 1 calc R U . . .
H20B H 0.5436 0.4080 0.4830 0.021 Uiso 1 1 calc R U . . .
C21 C 0.5511(2) 0.4458(2) 0.57998(13) 0.0195(5) Uani 1 1 d . . . . .
C22 C 0.5271(3) 0.3607(3) 0.62511(17) 0.0304(7) Uani 1 1 d . . . . .
H22 H 0.4752 0.3054 0.6167 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5801(3) 0.3575(3) 0.68304(19) 0.0453(10) Uani 1 1 d . . . . .
H23 H 0.5655 0.2994 0.7147 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6538(3) 0.4395(4) 0.69389(19) 0.0456(10) Uani 1 1 d . . . . .
H24 H 0.6905 0.4389 0.7333 0.055 Uiso 1 1 calc R U . . .
C25 C 0.6744(3) 0.5233(3) 0.64683(15) 0.0305(7) Uani 1 1 d . . . . .
H25 H 0.7254 0.5799 0.6546 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4131(2) 0.6398(2) 0.52999(12) 0.0164(6) Uani 1 1 d . . . . .
H26A H 0.3639 0.6726 0.4989 0.020 Uiso 1 1 calc R U . . .
H26B H 0.3779 0.5813 0.5572 0.020 Uiso 1 1 calc R U . . .
C27 C 0.4526(2) 0.7368(2) 0.57211(13) 0.0169(5) Uani 1 1 d . . . . .
C28 C 0.5552(2) 0.7606(2) 0.57198(12) 0.0157(5) Uani 1 1 d . . . . .
C29 C 0.5913(2) 0.8528(2) 0.61088(14) 0.0194(6) Uani 1 1 d . . . . .
H29 H 0.6611 0.8700 0.6114 0.023 Uiso 1 1 calc R U . . .
C30 C 0.5263(2) 0.9185(2) 0.64834(14) 0.0211(5) Uani 1 1 d . . . . .
H30 H 0.5516 0.9806 0.6744 0.025 Uiso 1 1 calc R U . . .
C31 C 0.4239(2) 0.8941(3) 0.64806(13) 0.0212(5) Uani 1 1 d . . . . .
C32 C 0.3863(2) 0.8021(3) 0.61007(13) 0.0208(5) Uani 1 1 d . . . . .
H32 H 0.3166 0.7844 0.6102 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3566(2) 0.9657(3) 0.68956(16) 0.0274(7) Uani 1 1 d . . . . .
O1A O 0.6711(12) 0.4771(13) 0.3041(8) 0.086(4) Uiso 0.312(9) 1 d . U P A 1
O1B O 0.593(2) 0.476(2) 0.2734(13) 0.086(4) Uiso 0.181(8) 1 d . U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh C28 1.993(3) . ?
Rh N1 2.087(2) . ?
Rh N2 2.114(3) . ?
Rh P 2.2620(7) . ?
Rh Cl1 2.3615(7) . ?
Rh Cl2 2.4794(7) . ?
P C7 1.824(3) . ?
P C13 1.825(3) . ?
P C1 1.828(3) . ?
F1 C33 1.338(4) . ?
F2 C33 1.343(4) . ?
F3 C33 1.342(4) . ?
N1 C19 1.497(3) . ?
N1 C20 1.503(3) . ?
N1 C26 1.519(3) . ?
N2 C25 1.327(4) . ?
N2 C21 1.358(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.399(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.394(4) . ?
C7 C8 1.398(4) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.406(4) . ?
C13 C14 1.412(4) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.508(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.496(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.382(4) . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.500(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.394(4) . ?
C27 C32 1.395(4) . ?
C28 C29 1.406(4) . ?
C29 C30 1.381(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(4) . ?
C31 C33 1.485(4) . ?
C32 H32 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
C28 Rh N1 84.37(10) . . ?
C28 Rh N2 87.96(10) . . ?
N1 Rh N2 80.54(9) . . ?
C28 Rh P 90.12(7) . . ?
N1 Rh P 95.24(6) . . ?
N2 Rh P 175.52(6) . . ?
C28 Rh Cl1 92.82(8) . . ?
N1 Rh Cl1 172.66(6) . . ?
N2 Rh Cl1 92.60(7) . . ?
P Rh Cl1 91.54(2) . . ?
C28 Rh Cl2 173.75(8) . . ?
N1 Rh Cl2 90.16(6) . . ?
N2 Rh Cl2 88.16(7) . . ?
P Rh Cl2 93.40(2) . . ?
Cl1 Rh Cl2 92.24(2) . . ?
C7 P C13 102.24(12) . . ?
C7 P C1 104.05(12) . . ?
C13 P C1 104.97(12) . . ?
C7 P Rh 115.98(9) . . ?
C13 P Rh 112.70(9) . . ?
C1 P Rh 115.43(9) . . ?
C19 N1 C20 105.9(2) . . ?
C19 N1 C26 111.93(19) . . ?
C20 N1 C26 108.83(19) . . ?
C19 N1 Rh 113.88(16) . . ?
C20 N1 Rh 105.06(14) . . ?
C26 N1 Rh 110.75(15) . . ?
C25 N2 C21 119.6(3) . . ?
C25 N2 Rh 127.5(2) . . ?
C21 N2 Rh 112.67(19) . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 P 122.0(2) . . ?
C6 C1 P 119.5(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C12 C7 C8 119.0(3) . . ?
C12 C7 P 120.6(2) . . ?
C8 C7 P 120.4(2) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C18 C13 C14 118.9(2) . . ?
C18 C13 P 121.73(19) . . ?
C14 C13 P 119.4(2) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 119.2(2) . . ?
C17 C18 C19 117.2(2) . . ?
C13 C18 C19 123.5(2) . . ?
N1 C19 C18 115.7(2) . . ?
N1 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
N1 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 N1 110.4(2) . . ?
C21 C20 H20A 109.6 . . ?
N1 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
N1 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N2 C21 C22 121.4(3) . . ?
N2 C21 C20 114.9(2) . . ?
C22 C21 C20 123.6(3) . . ?
C21 C22 C23 118.8(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N2 C25 C24 121.5(3) . . ?
N2 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 N1 111.5(2) . . ?
C27 C26 H26A 109.3 . . ?
N1 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
N1 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C32 121.2(2) . . ?
C28 C27 C26 119.0(2) . . ?
C32 C27 C26 119.8(2) . . ?
C27 C28 C29 118.6(2) . . ?
C27 C28 Rh 114.26(19) . . ?
C29 C28 Rh 127.1(2) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 C33 118.7(3) . . ?
C32 C31 C33 121.2(3) . . ?
C27 C32 C31 119.1(3) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
F1 C33 F3 107.2(3) . . ?
F1 C33 F2 105.2(3) . . ?
F3 C33 F2 105.8(3) . . ?
F1 C33 C31 112.0(3) . . ?
F3 C33 C31 113.7(3) . . ?
F2 C33 C31 112.4(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
C7 P C1 C2 -96.2(2) . . . . ?
C13 P C1 C2 10.8(3) . . . . ?
Rh P C1 C2 135.5(2) . . . . ?
C7 P C1 C6 81.8(2) . . . . ?
C13 P C1 C6 -171.1(2) . . . . ?
Rh P C1 C6 -46.4(2) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
P C1 C2 C3 177.5(2) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
P C1 C6 C5 -176.9(2) . . . . ?
C13 P C7 C12 -137.6(2) . . . . ?
C1 P C7 C12 -28.5(3) . . . . ?
Rh P C7 C12 99.4(2) . . . . ?
C13 P C7 C8 43.7(3) . . . . ?
C1 P C7 C8 152.8(2) . . . . ?
Rh P C7 C8 -79.3(2) . . . . ?
C12 C7 C8 C9 2.2(4) . . . . ?
P C7 C8 C9 -179.1(2) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C10 C11 C12 C7 0.2(5) . . . . ?
C8 C7 C12 C11 -1.9(4) . . . . ?
P C7 C12 C11 179.4(2) . . . . ?
C7 P C13 C18 -148.3(2) . . . . ?
C1 P C13 C18 103.4(2) . . . . ?
Rh P C13 C18 -23.1(2) . . . . ?
C7 P C13 C14 31.8(2) . . . . ?
C1 P C13 C14 -76.5(2) . . . . ?
Rh P C13 C14 157.06(19) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?
P C13 C14 C15 -179.8(2) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C13 0.8(4) . . . . ?
C16 C17 C18 C19 -176.2(3) . . . . ?
C14 C13 C18 C17 -1.0(4) . . . . ?
P C13 C18 C17 179.1(2) . . . . ?
C14 C13 C18 C19 175.7(2) . . . . ?
P C13 C18 C19 -4.1(4) . . . . ?
C20 N1 C19 C18 171.4(2) . . . . ?
C26 N1 C19 C18 52.9(3) . . . . ?
Rh N1 C19 C18 -73.6(2) . . . . ?
C17 C18 C19 N1 -124.4(3) . . . . ?
C13 C18 C19 N1 58.8(3) . . . . ?
C19 N1 C20 C21 164.4(2) . . . . ?
C26 N1 C20 C21 -75.1(2) . . . . ?
Rh N1 C20 C21 43.6(2) . . . . ?
C25 N2 C21 C22 -0.1(5) . . . . ?
Rh N2 C21 C22 -175.4(3) . . . . ?
C25 N2 C21 C20 -177.1(3) . . . . ?
Rh N2 C21 C20 7.5(3) . . . . ?
N1 C20 C21 N2 -35.0(3) . . . . ?
N1 C20 C21 C22 148.0(3) . . . . ?
N2 C21 C22 C23 -0.4(5) . . . . ?
C20 C21 C22 C23 176.4(3) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C21 N2 C25 C24 0.4(5) . . . . ?
Rh N2 C25 C24 175.0(3) . . . . ?
C23 C24 C25 N2 -0.1(7) . . . . ?
C19 N1 C26 C27 -126.9(2) . . . . ?
C20 N1 C26 C27 116.4(2) . . . . ?
Rh N1 C26 C27 1.3(2) . . . . ?
N1 C26 C27 C28 0.9(3) . . . . ?
N1 C26 C27 C32 -179.7(2) . . . . ?
C32 C27 C28 C29 -0.3(4) . . . . ?
C26 C27 C28 C29 179.1(2) . . . . ?
C32 C27 C28 Rh 177.8(2) . . . . ?
C26 C27 C28 Rh -2.8(3) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
Rh C28 C29 C30 -178.0(2) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C29 C30 C31 C33 179.3(3) . . . . ?
C28 C27 C32 C31 0.8(4) . . . . ?
C26 C27 C32 C31 -178.6(2) . . . . ?
C30 C31 C32 C27 -0.8(4) . . . . ?
C33 C31 C32 C27 -179.7(3) . . . . ?
C30 C31 C33 F1 48.0(4) . . . . ?
C32 C31 C33 F1 -133.1(3) . . . . ?
C30 C31 C33 F3 169.7(3) . . . . ?
C32 C31 C33 F3 -11.4(4) . . . . ?
C30 C31 C33 F2 -70.1(4) . . . . ?
C32 C31 C33 F2 108.7(3) . . . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.067

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_cmpnd_6
_database_code_depnum_ccdc_archive 'CCDC 1545264'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H30 Cl2 N2 O P Rh, 2(C H2 Cl2)'
_chemical_formula_sum            'C35 H34 Cl6 N2 O P Rh'
_chemical_formula_weight         845.22

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.2144(7)
_cell_length_b                   10.5575(6)
_cell_length_c                   13.2353(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.9580(10)
_cell_angle_gamma                90
_cell_volume                     1702.67(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5803
_cell_measurement_theta_min      2.351
_cell_measurement_theta_max      28.58

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.053
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7290
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 SMART APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15679
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.470
_diffrn_reflns_theta_max         28.580
_diffrn_reflns_theta_full        26.500
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7829
_reflns_number_gt                7179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_max     0.866
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;
The asymmetric unit contains an rhodium containing complex and
two dichloromethane molecules.

A chlorine atom of the solvent has been found to be disordered. It
has been included in the model in two sets of positions with complementary
occupancy factors (0.70/0.30(2)) and isotropically refined. 

At the end of the refinement, when convergence is achieved, residual
density peaks are located close to the disordered solvent. They have
no chemical sense.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0863P)²+5.5606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2926 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7829
_refine_ls_number_parameters     416
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 0.11409(5) 0.24783(6) 0.14647(5) 0.02008(17) Uani 1 1 d . . . . .
Cl1 Cl 0.1834(2) 0.4558(2) 0.13096(18) 0.0262(5) Uani 1 1 d . . . . .
Cl2 Cl 0.1011(2) 0.2257(2) -0.04416(17) 0.0303(6) Uani 1 1 d . . . . .
P P 0.2860(2) 0.1727(2) 0.17897(19) 0.0226(5) Uani 1 1 d . . . . .
N1 N 0.0412(7) 0.0710(8) 0.1618(6) 0.0218(16) Uani 1 1 d . . . . .
N2 N -0.0529(8) 0.3008(9) 0.1290(7) 0.0274(18) Uani 1 1 d . . . . .
C1 C 0.3739(9) 0.1637(11) 0.0716(8) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.3658(10) 0.2504(16) -0.0039(9) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.3107 0.3139 -0.0040 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4369(13) 0.2479(19) -0.0810(11) 0.061(4) Uani 1 1 d . . . . .
H3 H 0.4322 0.3117 -0.1317 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5130(12) 0.1551(15) -0.0843(12) 0.055(4) Uani 1 1 d . . . . .
H4 H 0.5605 0.1533 -0.1383 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5222(11) 0.0639(15) -0.0108(10) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.5757 -0.0012 -0.0128 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4513(10) 0.0690(13) 0.0669(10) 0.039(3) Uani 1 1 d . . . . .
H6 H 0.4562 0.0058 0.1180 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3696(7) 0.2580(14) 0.2748(8) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.3578(8) 0.2451(17) 0.3771(7) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.3096 0.1824 0.4000 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4152(11) 0.3223(15) 0.4469(10) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.4076 0.3099 0.5172 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4822(11) 0.4152(15) 0.4163(11) 0.048(3) Uani 1 1 d . . . . .
H10 H 0.5201 0.4682 0.4652 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4956(10) 0.4334(13) 0.3139(10) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.5427 0.4983 0.2925 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4402(9) 0.3566(11) 0.2438(9) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.4489 0.3693 0.1737 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2872(8) 0.0104(10) 0.2249(8) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.3760(9) -0.0362(11) 0.2864(9) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.4325 0.0199 0.3111 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3821(10) -0.1653(11) 0.3118(10) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.4418 -0.1956 0.3550 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3025(9) -0.2479(15) 0.2747(8) 0.035(2) Uani 1 1 d . . . . .
H16 H 0.3078 -0.3355 0.2910 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2140(10) -0.2032(10) 0.2131(8) 0.031(2) Uani 1 1 d . . . . .
H17 H 0.1590 -0.2607 0.1877 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2048(9) -0.0744(9) 0.1880(7) 0.025(2) Uani 1 1 d . . . . .
C19 C 0.1056(9) -0.0350(9) 0.1199(7) 0.025(2) Uani 1 1 d . . . . .
H19A H 0.1305 -0.0088 0.0534 0.031 Uiso 1 1 calc R U . . .
H19B H 0.0568 -0.1092 0.1084 0.031 Uiso 1 1 calc R U . . .
C20 C -0.0644(9) 0.0778(10) 0.0962(9) 0.030(2) Uani 1 1 d . . . . .
H20A H -0.0488 0.0673 0.0243 0.036 Uiso 1 1 calc R U . . .
H20B H -0.1137 0.0082 0.1144 0.036 Uiso 1 1 calc R U . . .
C21 C -0.1192(9) 0.2016(10) 0.1102(8) 0.029(2) Uani 1 1 d . . . . .
C22 C -0.2316(9) 0.2161(10) 0.0981(10) 0.036(3) Uani 1 1 d . . . . .
H22 H -0.2776 0.1449 0.0836 0.043 Uiso 1 1 calc R U . . .
C23 C -0.2771(9) 0.3373(12) 0.1076(10) 0.038(3) Uani 1 1 d . . . . .
H23 H -0.3541 0.3501 0.0983 0.045 Uiso 1 1 calc R U . . .
C24 C -0.2065(9) 0.4380(11) 0.1310(9) 0.034(2) Uani 1 1 d . . . . .
H24 H -0.2346 0.5210 0.1392 0.041 Uiso 1 1 calc R U . . .
C25 C -0.0965(9) 0.4158(10) 0.1419(8) 0.029(2) Uani 1 1 d . . . . .
H25 H -0.0488 0.4846 0.1593 0.034 Uiso 1 1 calc R U . . .
C26 C 0.0142(8) 0.0462(9) 0.2707(7) 0.0239(19) Uani 1 1 d . . . . .
H26A H -0.0661 0.0354 0.2733 0.029 Uiso 1 1 calc R U . . .
H26B H 0.0502 -0.0332 0.2950 0.029 Uiso 1 1 calc R U . . .
C27 C 0.0527(9) 0.1549(9) 0.3393(8) 0.025(2) Uani 1 1 d . . . . .
C28 C 0.1024(7) 0.2594(12) 0.2960(7) 0.0247(19) Uani 1 1 d . . . . .
C29 C 0.1322(9) 0.3615(10) 0.3589(8) 0.028(2) Uani 1 1 d . . . . .
H29 H 0.1651 0.4342 0.3313 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1144(10) 0.3583(10) 0.4615(8) 0.032(2) Uani 1 1 d . . . . .
H30 H 0.1383 0.4267 0.5042 0.039 Uiso 1 1 calc R U . . .
C31 C 0.0614(10) 0.2546(14) 0.5017(7) 0.037(2) Uani 1 1 d . . . . .
C32 C 0.0325(11) 0.1500(10) 0.4416(9) 0.034(3) Uani 1 1 d . . . . .
H32 H 0.0000 0.0773 0.4695 0.041 Uiso 1 1 calc R U . . .
C33 C -0.0013(14) 0.1547(13) 0.6487(10) 0.054(4) Uani 1 1 d . . . . .
H33A H -0.0785 0.1482 0.6236 0.081 Uiso 1 1 calc R U . . .
H33B H 0.0034 0.1634 0.7226 0.081 Uiso 1 1 calc R U . . .
H33C H 0.0380 0.0782 0.6300 0.081 Uiso 1 1 calc R U . . .
O O 0.0478(9) 0.2644(9) 0.6043(6) 0.052(3) Uani 1 1 d . . . . .
C51 C 0.2345(16) 0.318(2) 0.7453(15) 0.073(5) Uani 1 1 d . . . . .
H51A H 0.1588 0.3325 0.7159 0.087 Uiso 1 1 calc R U . . .
H51B H 0.2309 0.2947 0.8175 0.087 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2997(5) 0.1890(6) 0.6763(5) 0.0924(16) Uani 1 1 d . . . . .
Cl4 Cl 0.3130(5) 0.4562(6) 0.7350(5) 0.0965(17) Uani 1 1 d . . . . .
C52 C 0.2373(15) 0.782(2) 0.6044(17) 0.084(7) Uani 1 1 d . . . . .
H52A H 0.1700 0.7554 0.6364 0.100 Uiso 0.70(2) 1 calc R U P A 1
H52B H 0.2936 0.8052 0.6585 0.100 Uiso 0.70(2) 1 calc R U P A 1
H52C H 0.2779 0.8222 0.6631 0.100 Uiso 0.30(2) 1 calc R U P A 2
H52D H 0.1640 0.7622 0.6281 0.100 Uiso 0.30(2) 1 calc R U P A 2
Cl5 Cl 0.2093(4) 0.9094(6) 0.5237(5) 0.0846(15) Uani 1 1 d . . . . .
Cl6A Cl 0.2852(6) 0.6570(7) 0.5316(7) 0.075(3) Uiso 0.70(2) 1 d . . P A 1
Cl6B Cl 0.294(2) 0.641(3) 0.603(3) 0.127(12) Uiso 0.30(2) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh C28 1.997(9) . ?
Rh N1 2.084(8) . ?
Rh N2 2.112(10) . ?
Rh P 2.258(3) . ?
Rh Cl1 2.367(2) . ?
Rh Cl2 2.528(2) . ?
P C7 1.812(12) . ?
P C13 1.818(10) . ?
P C1 1.842(11) . ?
N1 C19 1.497(13) . ?
N1 C20 1.506(13) . ?
N1 C26 1.522(12) . ?
N2 C21 1.337(14) . ?
N2 C25 1.342(13) . ?
C1 C2 1.354(17) . ?
C1 C6 1.380(17) . ?
C2 C3 1.385(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.35(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.378(13) . ?
C7 C12 1.430(15) . ?
C8 C9 1.386(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.36(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.400(15) . ?
C13 C18 1.408(15) . ?
C14 C15 1.405(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.518(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.486(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.379(15) . ?
C22 C23 1.404(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(16) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.518(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.394(14) . ?
C27 C28 1.401(14) . ?
C28 C29 1.395(15) . ?
C29 C30 1.391(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(17) . ?
C30 H30 0.9500 . ?
C31 O 1.384(11) . ?
C31 C32 1.393(17) . ?
C32 H32 0.9500 . ?
C33 O 1.447(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C51 Cl4 1.76(2) . ?
C51 Cl3 1.85(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 Cl6B 1.64(4) . ?
C52 Cl5 1.74(2) . ?
C52 Cl6A 1.75(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 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
C28 Rh N1 84.2(4) . . ?
C28 Rh N2 87.6(4) . . ?
N1 Rh N2 80.3(3) . . ?
C28 Rh P 87.8(3) . . ?
N1 Rh P 93.7(2) . . ?
N2 Rh P 172.8(3) . . ?
C28 Rh Cl1 94.6(3) . . ?
N1 Rh Cl1 175.5(2) . . ?
N2 Rh Cl1 95.4(3) . . ?
P Rh Cl1 90.50(9) . . ?
C28 Rh Cl2 172.1(3) . . ?
N1 Rh Cl2 91.0(2) . . ?
N2 Rh Cl2 85.5(2) . . ?
P Rh Cl2 98.71(9) . . ?
Cl1 Rh Cl2 89.85(8) . . ?
C7 P C13 104.1(5) . . ?
C7 P C1 103.6(5) . . ?
C13 P C1 102.6(5) . . ?
C7 P Rh 115.5(4) . . ?
C13 P Rh 112.4(3) . . ?
C1 P Rh 117.1(4) . . ?
C19 N1 C20 105.8(8) . . ?
C19 N1 C26 112.1(7) . . ?
C20 N1 C26 108.7(8) . . ?
C19 N1 Rh 113.3(6) . . ?
C20 N1 Rh 104.8(6) . . ?
C26 N1 Rh 111.6(6) . . ?
C21 N2 C25 119.4(10) . . ?
C21 N2 Rh 112.4(7) . . ?
C25 N2 Rh 128.0(8) . . ?
C2 C1 C6 118.2(11) . . ?
C2 C1 P 121.2(9) . . ?
C6 C1 P 120.6(9) . . ?
C1 C2 C3 120.9(15) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.3(16) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.6(12) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.3(13) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 121.7(13) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C12 117.4(12) . . ?
C8 C7 P 123.1(9) . . ?
C12 C7 P 118.9(8) . . ?
C7 C8 C9 121.0(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.9(12) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.3(13) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.4(12) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 121.0(11) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C14 C13 C18 119.0(10) . . ?
C14 C13 P 120.9(8) . . ?
C18 C13 P 119.6(8) . . ?
C13 C14 C15 120.4(11) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.4(11) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.8(13) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.9(12) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 119.4(10) . . ?
C17 C18 C19 117.0(10) . . ?
C13 C18 C19 123.6(9) . . ?
N1 C19 C18 113.7(8) . . ?
N1 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
N1 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 N1 110.2(9) . . ?
C21 C20 H20A 109.6 . . ?
N1 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
N1 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N2 C21 C22 121.4(10) . . ?
N2 C21 C20 116.0(9) . . ?
C22 C21 C20 122.5(10) . . ?
C21 C22 C23 119.2(10) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 118.2(10) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C25 C24 C23 119.0(11) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N2 C25 C24 122.7(11) . . ?
N2 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C27 C26 N1 110.9(7) . . ?
C27 C26 H26A 109.5 . . ?
N1 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C32 C27 C28 122.5(10) . . ?
C32 C27 C26 119.0(9) . . ?
C28 C27 C26 118.4(9) . . ?
C29 C28 C27 117.8(9) . . ?
C29 C28 Rh 127.2(8) . . ?
C27 C28 Rh 114.8(8) . . ?
C30 C29 C28 120.8(10) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.9(10) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
O C31 C32 125.2(11) . . ?
O C31 C30 114.0(11) . . ?
C32 C31 C30 120.7(9) . . ?
C31 C32 C27 118.0(9) . . ?
C31 C32 H32 121.0 . . ?
C27 C32 H32 121.0 . . ?
O C33 H33A 109.5 . . ?
O C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 O C33 114.9(11) . . ?
Cl4 C51 Cl3 108.5(10) . . ?
Cl4 C51 H51A 110.0 . . ?
Cl3 C51 H51A 110.0 . . ?
Cl4 C51 H51B 110.0 . . ?
Cl3 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
Cl6B C52 Cl5 140(2) . . ?
Cl5 C52 Cl6A 107.6(12) . . ?
Cl5 C52 H52A 110.2 . . ?
Cl6A C52 H52A 110.2 . . ?
Cl5 C52 H52B 110.2 . . ?
Cl6A C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
Cl6B C52 H52C 102.2 . . ?
Cl5 C52 H52C 102.2 . . ?
Cl6B C52 H52D 102.2 . . ?
Cl5 C52 H52D 102.2 . . ?
H52C C52 H52D 104.8 . . ?

_refine_diff_density_max         1.050
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.159

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_cmpnd_8
_database_code_depnum_ccdc_archive 'CCDC 1545266'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Cl2 Ir N2 P, C H2 Cl2'
_chemical_formula_sum            'C33 H30 Cl4 Ir N2 P'
_chemical_formula_weight         819.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   16.3535(7)
_cell_length_b                   9.8273(4)
_cell_length_c                   19.2962(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.9780(10)
_cell_angle_gamma                90
_cell_volume                     3044.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.334
_cell_measurement_theta_max      28.482

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.817
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4086
_exptl_absorpt_correction_T_max  0.5619
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 SMART APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            34385
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         28.642
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7324
_reflns_number_gt                6693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;
The asymmetric unit contains an iridium complex and a dichloromethane solvent.

Dichloromethane has been found to be disordered. It has been included in the
model in two sets of positions with complementary occupancy factors (0.627/
0.373(6)) and isotropically refined.

All hydrogen atoms (except those of CH2Cl2) have been included in the model
in observed positions and freely refined.

At the end of the refinement, when convergence is achieved, highest residual
density peaks are found in the disordered solvent region. They have no chemical
sense.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+11.8796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7324
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.32798(2) 0.69677(2) 0.30808(2) 0.01475(4) Uani 1 1 d . . . . .
Cl1 Cl 0.23152(5) 0.80755(9) 0.36654(5) 0.02188(17) Uani 1 1 d . . . . .
Cl2 Cl 0.39496(5) 0.91884(9) 0.29275(5) 0.02184(17) Uani 1 1 d . . . . .
P P 0.23848(5) 0.70483(9) 0.20344(5) 0.01606(17) Uani 1 1 d . . . . .
N1 N 0.42062(17) 0.5946(3) 0.26730(15) 0.0164(6) Uani 1 1 d . . . . .
N2 N 0.41933(18) 0.6831(3) 0.40114(15) 0.0179(6) Uani 1 1 d . . . . .
C1 C 0.2255(2) 0.8735(4) 0.16257(19) 0.0206(7) Uani 1 1 d . . . . .
C2 C 0.2324(2) 0.8957(4) 0.0924(2) 0.0258(8) Uani 1 1 d . . . . .
C3 C 0.2224(3) 1.0253(5) 0.0636(2) 0.0327(9) Uani 1 1 d . . . . .
C4 C 0.2055(3) 1.1339(4) 0.1039(2) 0.0334(10) Uani 1 1 d . . . . .
C5 C 0.1993(3) 1.1136(4) 0.1734(2) 0.0325(9) Uani 1 1 d . . . . .
C6 C 0.2100(3) 0.9845(4) 0.2032(2) 0.0263(8) Uani 1 1 d . . . . .
C7 C 0.1331(2) 0.6433(4) 0.20073(19) 0.0211(7) Uani 1 1 d . . . . .
C8 C 0.1200(3) 0.5028(4) 0.2056(2) 0.0291(9) Uani 1 1 d . . . . .
C9 C 0.0405(3) 0.4511(6) 0.1993(3) 0.0403(11) Uani 1 1 d . . . . .
C10 C -0.0269(3) 0.5380(6) 0.1898(3) 0.0436(12) Uani 1 1 d . . . . .
C11 C -0.0153(3) 0.6754(6) 0.1871(3) 0.0430(12) Uani 1 1 d . . . . .
C12 C 0.0647(3) 0.7293(5) 0.1918(2) 0.0317(9) Uani 1 1 d . . . . .
C13 C 0.2727(2) 0.6022(4) 0.13544(18) 0.0195(7) Uani 1 1 d . . . . .
C14 C 0.2144(2) 0.5532(4) 0.0780(2) 0.0229(7) Uani 1 1 d . . . . .
C15 C 0.2396(3) 0.4838(4) 0.0230(2) 0.0263(8) Uani 1 1 d . . . . .
C16 C 0.3232(3) 0.4597(4) 0.0249(2) 0.0281(8) Uani 1 1 d . . . . .
C17 C 0.3819(2) 0.5055(4) 0.0819(2) 0.0237(8) Uani 1 1 d . . . . .
C18 C 0.3578(2) 0.5793(4) 0.13656(18) 0.0193(7) Uani 1 1 d . . . . .
C19 C 0.4254(2) 0.6361(4) 0.19316(19) 0.0184(7) Uani 1 1 d . . . . .
C20 C 0.5015(2) 0.6375(4) 0.31273(19) 0.0202(7) Uani 1 1 d . . . . .
C21 C 0.4948(2) 0.6474(4) 0.38848(19) 0.0200(7) Uani 1 1 d . . . . .
C22 C 0.5632(2) 0.6332(4) 0.4430(2) 0.0246(8) Uani 1 1 d . . . . .
C23 C 0.5535(3) 0.6570(4) 0.5116(2) 0.0270(8) Uani 1 1 d . . . . .
C24 C 0.4761(3) 0.6945(4) 0.5237(2) 0.0283(8) Uani 1 1 d . . . . .
C25 C 0.4099(3) 0.7056(4) 0.4674(2) 0.0235(7) Uani 1 1 d . . . . .
C26 C 0.4105(2) 0.4409(4) 0.2715(2) 0.0205(7) Uani 1 1 d . . . . .
C27 C 0.3412(2) 0.4028(4) 0.30819(17) 0.0177(7) Uani 1 1 d . . . . .
C28 C 0.2924(2) 0.5064(4) 0.32904(18) 0.0175(7) Uani 1 1 d . . . . .
C29 C 0.2306(2) 0.4692(4) 0.3666(2) 0.0221(7) Uani 1 1 d . . . . .
C30 C 0.2173(2) 0.3324(4) 0.3809(2) 0.0239(8) Uani 1 1 d . . . . .
C31 C 0.2634(3) 0.2306(4) 0.3569(2) 0.0253(8) Uani 1 1 d . . . . .
C32 C 0.3258(2) 0.2655(4) 0.32048(19) 0.0210(7) Uani 1 1 d . . . . .
C51A C 0.0607(7) 0.6949(11) 0.4606(6) 0.058(3) Uiso 0.626(6) 1 d . . P A 1
H51A H 0.1091 0.7426 0.4479 0.070 Uiso 0.626(6) 1 calc R U P A 1
H51B H 0.0817 0.6370 0.5022 0.070 Uiso 0.626(6) 1 calc R U P A 1
Cl3A Cl 0.01629(17) 0.5918(3) 0.39109(17) 0.0657(10) Uiso 0.626(6) 1 d . . P A
1
Cl4A Cl -0.00756(16) 0.8158(3) 0.48386(14) 0.0524(7) Uiso 0.626(6) 1 d . . P A
1
Cl3B Cl 0.0218(3) 0.5258(6) 0.4213(3) 0.0703(17) Uiso 0.374(6) 1 d . . P A 2
Cl4B Cl 0.0025(5) 0.7618(10) 0.4999(5) 0.107(2) Uiso 0.374(6) 1 d . . P A 2
C51B C 0.042(3) 0.704(4) 0.426(2) 0.156(15) Uiso 0.374(6) 1 d . . P A 2
H51C H 0.0132 0.7496 0.3826 0.187 Uiso 0.374(6) 1 calc R U P A 2
H51D H 0.1023 0.7216 0.4324 0.187 Uiso 0.374(6) 1 calc R U P A 2
H2 H 0.242(3) 0.826(5) 0.066(2) 0.031(12) Uiso 1 1 d . . . . .
H3 H 0.226(3) 1.035(5) 0.018(3) 0.031(12) Uiso 1 1 d . . . . .
H4 H 0.202(3) 1.218(5) 0.084(2) 0.030(12) Uiso 1 1 d . . . . .
H5 H 0.189(3) 1.188(5) 0.200(3) 0.043(15) Uiso 1 1 d . . . . .
H6 H 0.209(3) 0.974(5) 0.251(2) 0.029(12) Uiso 1 1 d . . . . .
H8 H 0.164(3) 0.443(5) 0.211(2) 0.033(13) Uiso 1 1 d . . . . .
H9 H 0.030(3) 0.352(6) 0.201(3) 0.055(16) Uiso 1 1 d . . . . .
H10 H -0.078(3) 0.504(6) 0.184(3) 0.050(16) Uiso 1 1 d . . . . .
H11 H -0.057(3) 0.738(6) 0.181(3) 0.048(15) Uiso 1 1 d . . . . .
H12 H 0.072(2) 0.819(4) 0.189(2) 0.015(10) Uiso 1 1 d . . . . .
H14 H 0.158(2) 0.569(4) 0.078(2) 0.012(9) Uiso 1 1 d . . . . .
H15 H 0.199(3) 0.458(5) -0.015(2) 0.028(12) Uiso 1 1 d . . . . .
H16 H 0.341(2) 0.419(4) -0.011(2) 0.012(9) Uiso 1 1 d . . . . .
H17 H 0.441(3) 0.488(5) 0.083(2) 0.028(12) Uiso 1 1 d . . . . .
H19A H 0.424(2) 0.732(4) 0.193(2) 0.013(9) Uiso 1 1 d . . . . .
H19B H 0.479(2) 0.609(4) 0.1847(19) 0.009(9) Uiso 1 1 d . . . . .
H20A H 0.543(3) 0.578(4) 0.304(2) 0.024(11) Uiso 1 1 d . . . . .
H20B H 0.514(2) 0.727(4) 0.297(2) 0.013(9) Uiso 1 1 d . . . . .
H22 H 0.613(3) 0.608(5) 0.430(2) 0.027(11) Uiso 1 1 d . . . . .
H23 H 0.599(3) 0.648(5) 0.551(2) 0.026(11) Uiso 1 1 d . . . . .
H24 H 0.467(3) 0.712(4) 0.571(2) 0.024(11) Uiso 1 1 d . . . . .
H25 H 0.355(3) 0.729(4) 0.472(2) 0.021(11) Uiso 1 1 d . . . . .
H26A H 0.398(3) 0.403(4) 0.222(2) 0.026(11) Uiso 1 1 d . . . . .
H26B H 0.465(2) 0.407(4) 0.2941(19) 0.009(9) Uiso 1 1 d . . . . .
H29 H 0.196(3) 0.534(5) 0.380(2) 0.031(12) Uiso 1 1 d . . . . .
H30 H 0.178(3) 0.310(4) 0.405(2) 0.024(11) Uiso 1 1 d . . . . .
H31 H 0.253(3) 0.140(5) 0.364(2) 0.025(11) Uiso 1 1 d . . . . .
H32 H 0.358(3) 0.197(4) 0.304(2) 0.026(11) 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
Ir C28 2.022(3) . ?
Ir N1 2.092(3) . ?
Ir N2 2.110(3) . ?
Ir P 2.2584(9) . ?
Ir Cl1 2.3714(8) . ?
Ir Cl2 2.4847(9) . ?
P C7 1.818(4) . ?
P C13 1.825(4) . ?
P C1 1.830(4) . ?
N1 C20 1.502(4) . ?
N1 C19 1.504(4) . ?
N1 C26 1.523(4) . ?
N2 C25 1.335(5) . ?
N2 C21 1.350(5) . ?
C1 C6 1.395(5) . ?
C1 C2 1.397(5) . ?
C2 C3 1.387(6) . ?
C2 H2 0.88(5) . ?
C3 C4 1.380(7) . ?
C3 H3 0.90(5) . ?
C4 C5 1.379(7) . ?
C4 H4 0.91(5) . ?
C5 C6 1.390(5) . ?
C5 H5 0.93(5) . ?
C6 H6 0.94(4) . ?
C7 C12 1.387(6) . ?
C7 C8 1.403(6) . ?
C8 C9 1.380(6) . ?
C8 H8 0.92(5) . ?
C9 C10 1.378(8) . ?
C9 H9 0.99(6) . ?
C10 C11 1.366(8) . ?
C10 H10 0.89(5) . ?
C11 C12 1.397(6) . ?
C11 H11 0.91(6) . ?
C12 H12 0.89(4) . ?
C13 C14 1.401(5) . ?
C13 C18 1.406(5) . ?
C14 C15 1.390(5) . ?
C14 H14 0.93(4) . ?
C15 C16 1.382(6) . ?
C15 H15 0.93(4) . ?
C16 C17 1.389(6) . ?
C16 H16 0.90(4) . ?
C17 C18 1.398(5) . ?
C17 H17 0.99(4) . ?
C18 C19 1.506(5) . ?
C19 H19A 0.95(4) . ?
C19 H19B 0.95(4) . ?
C20 C21 1.490(5) . ?
C20 H20A 0.94(4) . ?
C20 H20B 0.97(4) . ?
C21 C22 1.389(5) . ?
C22 C23 1.382(6) . ?
C22 H22 0.93(4) . ?
C23 C24 1.381(6) . ?
C23 H23 0.97(4) . ?
C24 C25 1.384(5) . ?
C24 H24 0.96(4) . ?
C25 H25 0.94(4) . ?
C26 C27 1.496(5) . ?
C26 H26A 1.01(4) . ?
C26 H26B 0.97(4) . ?
C27 C28 1.399(5) . ?
C27 C32 1.401(5) . ?
C28 C29 1.400(5) . ?
C29 C30 1.398(5) . ?
C29 H29 0.93(5) . ?
C30 C31 1.385(6) . ?
C30 H30 0.89(4) . ?
C31 C32 1.387(6) . ?
C31 H31 0.92(5) . ?
C32 H32 0.96(4) . ?
C51A Cl3A 1.727(12) . ?
C51A Cl4A 1.746(11) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
Cl3B C51B 1.78(4) . ?
Cl4B C51B 1.76(4) . ?
C51B H51C 0.9900 . ?
C51B H51D 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
C28 Ir N1 83.55(13) . . ?
C28 Ir N2 87.42(12) . . ?
N1 Ir N2 80.99(11) . . ?
C28 Ir P 92.81(10) . . ?
N1 Ir P 94.19(8) . . ?
N2 Ir P 175.12(8) . . ?
C28 Ir Cl1 94.98(10) . . ?
N1 Ir Cl1 173.83(8) . . ?
N2 Ir Cl1 92.96(8) . . ?
P Ir Cl1 91.87(3) . . ?
C28 Ir Cl2 170.49(10) . . ?
N1 Ir Cl2 90.55(8) . . ?
N2 Ir Cl2 84.28(8) . . ?
P Ir Cl2 95.05(3) . . ?
Cl1 Ir Cl2 90.10(3) . . ?
C7 P C13 102.37(17) . . ?
C7 P C1 104.92(17) . . ?
C13 P C1 102.53(17) . . ?
C7 P Ir 117.61(12) . . ?
C13 P Ir 112.84(12) . . ?
C1 P Ir 114.78(12) . . ?
C20 N1 C19 106.2(3) . . ?
C20 N1 C26 109.9(3) . . ?
C19 N1 C26 110.2(3) . . ?
C20 N1 Ir 105.4(2) . . ?
C19 N1 Ir 113.6(2) . . ?
C26 N1 Ir 111.3(2) . . ?
C25 N2 C21 119.5(3) . . ?
C25 N2 Ir 127.8(3) . . ?
C21 N2 Ir 112.7(2) . . ?
C6 C1 C2 118.7(4) . . ?
C6 C1 P 119.0(3) . . ?
C2 C1 P 122.3(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 120(3) . . ?
C1 C2 H2 120(3) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 122(3) . . ?
C2 C3 H3 118(3) . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 122(3) . . ?
C3 C4 H4 118(3) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119(3) . . ?
C6 C5 H5 120(3) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 H6 119(3) . . ?
C1 C6 H6 121(3) . . ?
C12 C7 C8 118.5(4) . . ?
C12 C7 P 122.6(3) . . ?
C8 C7 P 118.8(3) . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119(3) . . ?
C7 C8 H8 120(3) . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 118(3) . . ?
C8 C9 H9 122(3) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 120(4) . . ?
C9 C10 H10 120(4) . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 125(4) . . ?
C12 C11 H11 115(4) . . ?
C7 C12 C11 120.0(4) . . ?
C7 C12 H12 120(3) . . ?
C11 C12 H12 120(3) . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 P 120.2(3) . . ?
C18 C13 P 121.0(3) . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 121(2) . . ?
C13 C14 H14 118(2) . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 122(3) . . ?
C14 C15 H15 118(3) . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 122(2) . . ?
C17 C16 H16 118(2) . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17 119(3) . . ?
C18 C17 H17 120(3) . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 C19 117.8(3) . . ?
C13 C18 C19 122.7(3) . . ?
N1 C19 C18 115.2(3) . . ?
N1 C19 H19A 105(2) . . ?
C18 C19 H19A 111(2) . . ?
N1 C19 H19B 107(2) . . ?
C18 C19 H19B 110(2) . . ?
H19A C19 H19B 108(3) . . ?
C21 C20 N1 111.7(3) . . ?
C21 C20 H20A 114(3) . . ?
N1 C20 H20A 108(3) . . ?
C21 C20 H20B 108(2) . . ?
N1 C20 H20B 106(2) . . ?
H20A C20 H20B 108(3) . . ?
N2 C21 C22 121.4(3) . . ?
N2 C21 C20 115.8(3) . . ?
C22 C21 C20 122.5(3) . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 H22 125(3) . . ?
C21 C22 H22 116(3) . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 H23 122(3) . . ?
C24 C23 H23 119(3) . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 121(3) . . ?
C25 C24 H24 120(3) . . ?
N2 C25 C24 121.6(4) . . ?
N2 C25 H25 115(3) . . ?
C24 C25 H25 123(3) . . ?
C27 C26 N1 111.9(3) . . ?
C27 C26 H26A 108(2) . . ?
N1 C26 H26A 109(3) . . ?
C27 C26 H26B 114(2) . . ?
N1 C26 H26B 106(2) . . ?
H26A C26 H26B 108(3) . . ?
C28 C27 C32 121.5(3) . . ?
C28 C27 C26 118.6(3) . . ?
C32 C27 C26 119.9(3) . . ?
C27 C28 C29 117.8(3) . . ?
C27 C28 Ir 114.5(2) . . ?
C29 C28 Ir 127.5(3) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119(3) . . ?
C28 C29 H29 121(3) . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119(3) . . ?
C29 C30 H30 120(3) . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 121(3) . . ?
C32 C31 H31 120(3) . . ?
C31 C32 C27 119.8(4) . . ?
C31 C32 H32 121(3) . . ?
C27 C32 H32 120(3) . . ?
Cl3A C51A Cl4A 113.8(6) . . ?
Cl3A C51A H51A 108.8 . . ?
Cl4A C51A H51A 108.8 . . ?
Cl3A C51A H51B 108.8 . . ?
Cl4A C51A H51B 108.8 . . ?
H51A C51A H51B 107.7 . . ?
Cl3B C51B Cl4B 106(2) . . ?
Cl3B C51B H51C 110.6 . . ?
Cl4B C51B H51C 110.6 . . ?
Cl3B C51B H51D 110.6 . . ?
Cl4B C51B H51D 110.6 . . ?
H51C C51B H51D 108.7 . . ?

_refine_diff_density_max         1.858
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.122

_shelxl_version_number           2014-3






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
