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

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

data_pnpirani
_database_code_depnum_ccdc_archive 'CCDC 1404543'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          492
_chemical_formula_moiety         'C41 H42 Cl F6 Ir N O P3'
_chemical_formula_sum            'C41 H42 Cl F6 Ir N O P3'
_chemical_formula_weight         999.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.0391(9)
_cell_length_b                   13.7146(8)
_cell_length_c                   21.6343(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.838(2)
_cell_angle_gamma                90.00
_cell_volume                     4007.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    118247
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      28.37

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    3.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            118247
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         28.37
_reflns_number_total             10018
_reflns_number_gt                8191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2001)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0201P)²+4.2201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10018
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.198617(8) 0.259956(7) 0.110176(5) 0.01818(4) Uani 1 1 d . . .
Cl1 Cl 0.32775(6) 0.25289(5) 0.20814(4) 0.03145(18) Uani 1 1 d . . .
P1 P 0.30447(6) 0.34997(5) 0.06895(4) 0.01970(16) Uani 1 1 d . . .
P2 P 0.29839(6) 0.15818(5) 0.07111(4) 0.02011(16) Uani 1 1 d . . .
P3 P -0.14536(8) 0.26176(7) -0.22781(5) 0.0429(2) Uani 1 1 d . . .
F1 F -0.03140(19) 0.2806(2) -0.19246(13) 0.0742(8) Uani 1 1 d . . .
F2 F -0.2583(2) 0.2423(2) -0.26213(15) 0.0754(8) Uani 1 1 d . . .
F3 F -0.1291(3) 0.1522(2) -0.2100(3) 0.154(2) Uani 1 1 d . . .
F4 F -0.1584(3) 0.3725(2) -0.24629(16) 0.0990(11) Uani 1 1 d . . .
F5 F -0.1191(3) 0.2444(3) -0.29366(16) 0.1123(14) Uani 1 1 d . . .
F6 F -0.1719(2) 0.2849(3) -0.16412(14) 0.1088(12) Uani 1 1 d . . .
O1 O 0.73846(17) 0.23524(16) 0.00538(12) 0.0355(6) Uani 1 1 d . . .
N1 N 0.37231(18) 0.25126(15) 0.05908(12) 0.0214(5) Uani 1 1 d . . .
C1 C 0.0924(3) 0.3067(2) 0.16546(17) 0.0308(7) Uani 1 1 d . . .
C2 C 0.0721(2) 0.3594(2) 0.10723(17) 0.0297(7) Uani 1 1 d . . .
C3 C 0.0456(2) 0.2901(2) 0.05435(16) 0.0268(7) Uani 1 1 d . . .
C4 C 0.0469(2) 0.1946(2) 0.08275(15) 0.0242(6) Uani 1 1 d . . .
C5 C 0.0790(2) 0.2036(2) 0.15065(15) 0.0266(7) Uani 1 1 d . . .
C6 C 0.1190(3) 0.3495(3) 0.23151(18) 0.0458(10) Uani 1 1 d . . .
H6A H 0.1429 0.4163 0.2300 0.069 Uiso 1 1 calc R . .
H6B H 0.1710 0.3101 0.2600 0.069 Uiso 1 1 calc R . .
H6C H 0.0604 0.3502 0.2478 0.069 Uiso 1 1 calc R . .
C7 C 0.0703(3) 0.4676(2) 0.0988(2) 0.0458(10) Uani 1 1 d . . .
H7A H 0.0027 0.4917 0.0931 0.069 Uiso 1 1 calc R . .
H7B H 0.0925 0.4841 0.0609 0.069 Uiso 1 1 calc R . .
H7C H 0.1146 0.4979 0.1370 0.069 Uiso 1 1 calc R . .
C8 C 0.0032(3) 0.3172(3) -0.01465(17) 0.0406(9) Uani 1 1 d . . .
H8A H -0.0056 0.2583 -0.0413 0.061 Uiso 1 1 calc R . .
H8B H 0.0485 0.3620 -0.0278 0.061 Uiso 1 1 calc R . .
H8C H -0.0609 0.3492 -0.0201 0.061 Uiso 1 1 calc R . .
C9 C 0.0117(3) 0.1024(2) 0.04719(17) 0.0351(8) Uani 1 1 d . . .
H9A H 0.0538 0.0482 0.0679 0.053 Uiso 1 1 calc R . .
H9B H 0.0148 0.1088 0.0027 0.053 Uiso 1 1 calc R . .
H9C H -0.0569 0.0898 0.0476 0.053 Uiso 1 1 calc R . .
C10 C 0.0882(3) 0.1236(3) 0.19861(17) 0.0398(9) Uani 1 1 d . . .
H10A H 0.0392 0.1332 0.2228 0.060 Uiso 1 1 calc R . .
H10B H 0.1549 0.1244 0.2283 0.060 Uiso 1 1 calc R . .
H10C H 0.0765 0.0608 0.1763 0.060 Uiso 1 1 calc R . .
C11 C 0.2595(2) 0.4090(2) -0.00898(15) 0.0232(6) Uani 1 1 d . . .
C12 C 0.2451(3) 0.3556(2) -0.06545(16) 0.0328(8) Uani 1 1 d . . .
H12 H 0.2614 0.2883 -0.0635 0.039 Uiso 1 1 calc R . .
C13 C 0.2073(3) 0.4002(3) -0.12427(18) 0.0453(10) Uani 1 1 d . . .
H13 H 0.1979 0.3632 -0.1626 0.054 Uiso 1 1 calc R . .
C14 C 0.1829(3) 0.4978(3) -0.12794(19) 0.0432(9) Uani 1 1 d . . .
H14 H 0.1571 0.5281 -0.1686 0.052 Uiso 1 1 calc R . .
C15 C 0.1963(3) 0.5509(2) -0.07241(17) 0.0350(8) Uani 1 1 d . . .
H15 H 0.1790 0.6180 -0.0748 0.042 Uiso 1 1 calc R . .
C16 C 0.2348(2) 0.5078(2) -0.01303(17) 0.0297(7) Uani 1 1 d . . .
H16 H 0.2444 0.5455 0.0250 0.036 Uiso 1 1 calc R . .
C17 C 0.3801(2) 0.4456(2) 0.11520(15) 0.0265(7) Uani 1 1 d . . .
C18 C 0.3496(3) 0.4905(2) 0.16380(16) 0.0358(8) Uani 1 1 d . . .
H18 H 0.2952 0.4647 0.1767 0.043 Uiso 1 1 calc R . .
C19 C 0.3984(3) 0.5734(3) 0.19397(19) 0.0497(12) Uani 1 1 d . . .
H19 H 0.3755 0.6063 0.2258 0.060 Uiso 1 1 calc R . .
C20 C 0.4799(4) 0.6070(3) 0.1771(2) 0.0616(15) Uani 1 1 d . . .
H20 H 0.5150 0.6618 0.1989 0.074 Uiso 1 1 calc R . .
C21 C 0.5117(3) 0.5630(3) 0.1297(2) 0.0547(13) Uani 1 1 d . . .
H21 H 0.5687 0.5871 0.1190 0.066 Uiso 1 1 calc R . .
C22 C 0.4609(3) 0.4830(2) 0.0968(2) 0.0410(9) Uani 1 1 d . . .
H22 H 0.4809 0.4543 0.0624 0.049 Uiso 1 1 calc R . .
C23 C 0.4650(2) 0.2471(2) 0.04310(15) 0.0242(6) Uani 1 1 d . . .
C24 C 0.5530(2) 0.2638(2) 0.09125(15) 0.0256(6) Uani 1 1 d . . .
H24 H 0.5509 0.2779 0.1338 0.031 Uiso 1 1 calc R . .
C25 C 0.6425(2) 0.2598(2) 0.07689(16) 0.0287(7) Uani 1 1 d . . .
H25 H 0.7020 0.2717 0.1096 0.034 Uiso 1 1 calc R . .
C26 C 0.6467(2) 0.2385(2) 0.01470(17) 0.0282(7) Uani 1 1 d . . .
C27 C 0.5601(3) 0.2203(2) -0.03281(16) 0.0306(7) Uani 1 1 d . . .
H27 H 0.5624 0.2048 -0.0752 0.037 Uiso 1 1 calc R . .
C28 C 0.4696(2) 0.2246(2) -0.01815(16) 0.0278(7) Uani 1 1 d . . .
H28 H 0.4102 0.2119 -0.0508 0.033 Uiso 1 1 calc R . .
C29 C 0.7441(3) 0.2112(3) -0.0581(2) 0.0489(10) Uani 1 1 d . . .
H29A H 0.7133 0.1475 -0.0706 0.073 Uiso 1 1 calc R . .
H29B H 0.8137 0.2088 -0.0586 0.073 Uiso 1 1 calc R . .
H29C H 0.7092 0.2609 -0.0884 0.073 Uiso 1 1 calc R . .
C30 C 0.3707(2) 0.0647(2) 0.12245(15) 0.0251(7) Uani 1 1 d . . .
C31 C 0.4654(3) 0.0369(2) 0.12166(17) 0.0329(8) Uani 1 1 d . . .
H31 H 0.4982 0.0699 0.0947 0.040 Uiso 1 1 calc R . .
C32 C 0.5122(3) -0.0396(2) 0.16062(18) 0.0389(9) Uani 1 1 d . . .
H32 H 0.5774 -0.0583 0.1606 0.047 Uiso 1 1 calc R . .
C33 C 0.4646(3) -0.0882(2) 0.19913(18) 0.0429(10) Uani 1 1 d . . .
H33 H 0.4969 -0.1405 0.2254 0.052 Uiso 1 1 calc R . .
C34 C 0.3703(3) -0.0614(2) 0.19994(17) 0.0400(9) Uani 1 1 d . . .
H34 H 0.3376 -0.0958 0.2264 0.048 Uiso 1 1 calc R . .
C35 C 0.3229(3) 0.0155(2) 0.16220(16) 0.0316(8) Uani 1 1 d . . .
H35 H 0.2584 0.0348 0.1634 0.038 Uiso 1 1 calc R . .
C36 C 0.2500(2) 0.0971(2) -0.00561(14) 0.0222(6) Uani 1 1 d . . .
C37 C 0.2968(3) 0.0175(2) -0.02513(16) 0.0335(8) Uani 1 1 d . . .
H37 H 0.3546 -0.0097 0.0032 0.040 Uiso 1 1 calc R . .
C38 C 0.2587(3) -0.0212(2) -0.08578(17) 0.0401(9) Uani 1 1 d . . .
H38 H 0.2916 -0.0744 -0.0992 0.048 Uiso 1 1 calc R . .
C39 C 0.1738(3) 0.0157(2) -0.12714(16) 0.0374(9) Uani 1 1 d . . .
H39 H 0.1480 -0.0126 -0.1684 0.045 Uiso 1 1 calc R . .
C40 C 0.1262(3) 0.0939(2) -0.10845(16) 0.0319(8) Uani 1 1 d . . .
H40 H 0.0675 0.1196 -0.1367 0.038 Uiso 1 1 calc R . .
C41 C 0.1648(2) 0.1344(2) -0.04821(15) 0.0261(7) Uani 1 1 d . . .
H41 H 0.1325 0.1888 -0.0357 0.031 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C3 2.197(3) . ?
Ir1 C2 2.226(3) . ?
Ir1 C5 2.233(3) . ?
Ir1 C4 2.236(3) . ?
Ir1 C1 2.244(3) . ?
Ir1 P1 2.2916(8) . ?
Ir1 P2 2.2958(8) . ?
Ir1 Cl1 2.3855(8) . ?
P1 N1 1.702(2) . ?
P1 C17 1.808(3) . ?
P1 C11 1.821(3) . ?
P1 P2 2.6325(10) . ?
P2 N1 1.709(2) . ?
P2 C30 1.815(3) . ?
P2 C36 1.818(3) . ?
P3 F3 1.553(3) . ?
P3 F6 1.555(3) . ?
P3 F4 1.568(3) . ?
P3 F2 1.579(3) . ?
P3 F5 1.584(3) . ?
P3 F1 1.595(3) . ?
O1 C26 1.358(4) . ?
O1 C29 1.435(4) . ?
N1 C23 1.436(4) . ?
C1 C2 1.412(5) . ?
C1 C5 1.450(4) . ?
C1 C6 1.495(5) . ?
C2 C3 1.455(4) . ?
C2 C7 1.495(4) . ?
C3 C4 1.444(4) . ?
C3 C8 1.496(5) . ?
C4 C5 1.419(4) . ?
C4 C9 1.493(4) . ?
C5 C10 1.491(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.391(4) . ?
C11 C16 1.395(4) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 C22 1.398(5) . ?
C18 C19 1.395(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.379(4) . ?
C23 C24 1.400(4) . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(5) . ?
C27 C28 1.392(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.388(5) . ?
C30 C35 1.399(5) . ?
C31 C32 1.393(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.393(4) . ?
C36 C37 1.397(4) . ?
C37 C38 1.381(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 H41 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
C3 Ir1 C2 38.41(12) . . ?
C3 Ir1 C5 63.48(12) . . ?
C2 Ir1 C5 62.84(12) . . ?
C3 Ir1 C4 38.01(11) . . ?
C2 Ir1 C4 62.82(11) . . ?
C5 Ir1 C4 37.03(11) . . ?
C3 Ir1 C1 63.09(12) . . ?
C2 Ir1 C1 36.83(12) . . ?
C5 Ir1 C1 37.79(11) . . ?
C4 Ir1 C1 62.15(11) . . ?
C3 Ir1 P1 108.99(8) . . ?
C2 Ir1 P1 104.84(9) . . ?
C5 Ir1 P1 167.42(8) . . ?
C4 Ir1 P1 141.66(8) . . ?
C1 Ir1 P1 130.49(8) . . ?
C3 Ir1 P2 121.00(9) . . ?
C2 Ir1 P2 157.51(9) . . ?
C5 Ir1 P2 122.26(8) . . ?
C4 Ir1 P2 106.93(8) . . ?
C1 Ir1 P2 158.52(9) . . ?
P1 Ir1 P2 70.04(3) . . ?
C3 Ir1 Cl1 152.62(9) . . ?
C2 Ir1 Cl1 117.21(9) . . ?
C5 Ir1 Cl1 96.21(9) . . ?
C4 Ir1 Cl1 131.09(8) . . ?
C1 Ir1 Cl1 89.56(9) . . ?
P1 Ir1 Cl1 87.21(3) . . ?
P2 Ir1 Cl1 84.85(3) . . ?
N1 P1 C17 112.48(14) . . ?
N1 P1 C11 107.60(14) . . ?
C17 P1 C11 101.10(14) . . ?
N1 P1 Ir1 93.72(9) . . ?
C17 P1 Ir1 121.37(12) . . ?
C11 P1 Ir1 120.13(10) . . ?
N1 P1 P2 39.60(8) . . ?
C17 P1 P2 137.06(10) . . ?
C11 P1 P2 117.14(10) . . ?
Ir1 P1 P2 55.06(2) . . ?
N1 P2 C30 111.08(14) . . ?
N1 P2 C36 107.26(13) . . ?
C30 P2 C36 103.90(13) . . ?
N1 P2 Ir1 93.37(8) . . ?
C30 P2 Ir1 119.99(11) . . ?
C36 P2 Ir1 120.19(10) . . ?
N1 P2 P1 39.39(8) . . ?
C30 P2 P1 134.56(10) . . ?
C36 P2 P1 116.77(10) . . ?
Ir1 P2 P1 54.91(2) . . ?
F3 P3 F6 91.8(3) . . ?
F3 P3 F4 178.2(2) . . ?
F6 P3 F4 89.3(2) . . ?
F3 P3 F2 90.80(18) . . ?
F6 P3 F2 89.91(18) . . ?
F4 P3 F2 90.63(17) . . ?
F3 P3 F5 91.3(3) . . ?
F6 P3 F5 176.8(2) . . ?
F4 P3 F5 87.5(2) . . ?
F2 P3 F5 90.11(18) . . ?
F3 P3 F1 88.73(18) . . ?
F6 P3 F1 89.62(17) . . ?
F4 P3 F1 89.85(18) . . ?
F2 P3 F1 179.32(18) . . ?
F5 P3 F1 90.39(17) . . ?
C26 O1 C29 116.9(3) . . ?
C23 N1 P1 129.57(18) . . ?
C23 N1 P2 129.40(18) . . ?
P1 N1 P2 101.01(13) . . ?
C2 C1 C5 108.6(3) . . ?
C2 C1 C6 126.1(3) . . ?
C5 C1 C6 125.3(3) . . ?
C2 C1 Ir1 70.89(18) . . ?
C5 C1 Ir1 70.70(18) . . ?
C6 C1 Ir1 126.4(3) . . ?
C1 C2 C3 108.2(3) . . ?
C1 C2 C7 127.5(3) . . ?
C3 C2 C7 124.1(3) . . ?
C1 C2 Ir1 72.28(18) . . ?
C3 C2 Ir1 69.70(17) . . ?
C7 C2 Ir1 126.7(2) . . ?
C4 C3 C2 106.7(3) . . ?
C4 C3 C8 127.3(3) . . ?
C2 C3 C8 124.6(3) . . ?
C4 C3 Ir1 72.48(17) . . ?
C2 C3 Ir1 71.89(18) . . ?
C8 C3 Ir1 131.2(2) . . ?
C5 C4 C3 109.0(3) . . ?
C5 C4 C9 125.0(3) . . ?
C3 C4 C9 125.8(3) . . ?
C5 C4 Ir1 71.37(18) . . ?
C3 C4 Ir1 69.51(17) . . ?
C9 C4 Ir1 129.4(2) . . ?
C4 C5 C1 107.4(3) . . ?
C4 C5 C10 126.8(3) . . ?
C1 C5 C10 125.6(3) . . ?
C4 C5 Ir1 71.60(18) . . ?
C1 C5 Ir1 71.51(18) . . ?
C10 C5 Ir1 126.6(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.8(3) . . ?
C12 C11 P1 120.6(2) . . ?
C16 C11 P1 120.5(2) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 119.8(3) . . ?
C18 C17 P1 119.1(3) . . ?
C22 C17 P1 120.5(3) . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 119.1(4) . . ?
C21 C22 H22 120.5 . . ?
C17 C22 H22 120.5 . . ?
C28 C23 C24 119.2(3) . . ?
C28 C23 N1 121.5(3) . . ?
C24 C23 N1 119.2(3) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
O1 C26 C27 124.1(3) . . ?
O1 C26 C25 116.2(3) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 120.9(3) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 119.8(3) . . ?
C31 C30 P2 124.3(3) . . ?
C35 C30 P2 115.8(2) . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 119.6(3) . . ?
C34 C35 H35 120.2 . . ?
C30 C35 H35 120.2 . . ?
C41 C36 C37 118.5(3) . . ?
C41 C36 P2 118.3(2) . . ?
C37 C36 P2 123.1(2) . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C36 121.4(3) . . ?
C40 C41 H41 119.3 . . ?
C36 C41 H41 119.3 . . ?

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
C3 Ir1 P1 N1 -126.10(12) . . . . ?
C2 Ir1 P1 N1 -166.10(13) . . . . ?
C5 Ir1 P1 N1 -177.4(4) . . . . ?
C4 Ir1 P1 N1 -101.38(15) . . . . ?
C1 Ir1 P1 N1 163.50(15) . . . . ?
P2 Ir1 P1 N1 -9.07(9) . . . . ?
Cl1 Ir1 P1 N1 76.46(9) . . . . ?
C3 Ir1 P1 C17 114.65(15) . . . . ?
C2 Ir1 P1 C17 74.65(15) . . . . ?
C5 Ir1 P1 C17 63.4(4) . . . . ?
C4 Ir1 P1 C17 139.38(17) . . . . ?
C1 Ir1 P1 C17 44.26(17) . . . . ?
P2 Ir1 P1 C17 -128.32(12) . . . . ?
Cl1 Ir1 P1 C17 -42.78(12) . . . . ?
C3 Ir1 P1 C11 -13.26(15) . . . . ?
C2 Ir1 P1 C11 -53.26(15) . . . . ?
C5 Ir1 P1 C11 -64.5(4) . . . . ?
C4 Ir1 P1 C11 11.46(18) . . . . ?
C1 Ir1 P1 C11 -83.66(17) . . . . ?
P2 Ir1 P1 C11 103.77(12) . . . . ?
Cl1 Ir1 P1 C11 -170.70(12) . . . . ?
C3 Ir1 P1 P2 -117.03(9) . . . . ?
C2 Ir1 P1 P2 -157.03(10) . . . . ?
C5 Ir1 P1 P2 -168.3(4) . . . . ?
C4 Ir1 P1 P2 -92.30(13) . . . . ?
C1 Ir1 P1 P2 172.58(12) . . . . ?
Cl1 Ir1 P1 P2 85.53(3) . . . . ?
C3 Ir1 P2 N1 109.72(13) . . . . ?
C2 Ir1 P2 N1 89.5(2) . . . . ?
C5 Ir1 P2 N1 -173.97(13) . . . . ?
C4 Ir1 P2 N1 148.65(12) . . . . ?
C1 Ir1 P2 N1 -155.4(3) . . . . ?
P1 Ir1 P2 N1 9.03(9) . . . . ?
Cl1 Ir1 P2 N1 -79.87(9) . . . . ?
C3 Ir1 P2 C30 -133.53(15) . . . . ?
C2 Ir1 P2 C30 -153.7(2) . . . . ?
C5 Ir1 P2 C30 -57.22(16) . . . . ?
C4 Ir1 P2 C30 -94.61(15) . . . . ?
C1 Ir1 P2 C30 -38.7(3) . . . . ?
P1 Ir1 P2 C30 125.77(12) . . . . ?
Cl1 Ir1 P2 C30 36.88(12) . . . . ?
C3 Ir1 P2 C36 -2.49(15) . . . . ?
C2 Ir1 P2 C36 -22.7(3) . . . . ?
C5 Ir1 P2 C36 73.82(15) . . . . ?
C4 Ir1 P2 C36 36.43(14) . . . . ?
C1 Ir1 P2 C36 92.4(3) . . . . ?
P1 Ir1 P2 C36 -103.18(11) . . . . ?
Cl1 Ir1 P2 C36 167.92(11) . . . . ?
C3 Ir1 P2 P1 100.69(10) . . . . ?
C2 Ir1 P2 P1 80.5(2) . . . . ?
C5 Ir1 P2 P1 177.00(10) . . . . ?
C4 Ir1 P2 P1 139.62(9) . . . . ?
C1 Ir1 P2 P1 -164.4(2) . . . . ?
Cl1 Ir1 P2 P1 -88.90(3) . . . . ?
C17 P1 P2 N1 -65.3(2) . . . . ?
C11 P1 P2 N1 85.03(18) . . . . ?
Ir1 P1 P2 N1 -165.71(14) . . . . ?
N1 P1 P2 C30 66.2(2) . . . . ?
C17 P1 P2 C30 0.9(2) . . . . ?
C11 P1 P2 C30 151.22(19) . . . . ?
Ir1 P1 P2 C30 -99.52(16) . . . . ?
N1 P1 P2 C36 -84.79(18) . . . . ?
C17 P1 P2 C36 -150.1(2) . . . . ?
C11 P1 P2 C36 0.24(17) . . . . ?
Ir1 P1 P2 C36 109.51(12) . . . . ?
N1 P1 P2 Ir1 165.71(14) . . . . ?
C17 P1 P2 Ir1 100.44(17) . . . . ?
C11 P1 P2 Ir1 -109.26(12) . . . . ?
C17 P1 N1 C23 -43.7(3) . . . . ?
C11 P1 N1 C23 66.8(3) . . . . ?
Ir1 P1 N1 C23 -169.9(3) . . . . ?
P2 P1 N1 C23 178.4(3) . . . . ?
C17 P1 N1 P2 137.96(14) . . . . ?
C11 P1 N1 P2 -111.55(14) . . . . ?
Ir1 P1 N1 P2 11.70(11) . . . . ?
C30 P2 N1 C23 46.0(3) . . . . ?
C36 P2 N1 C23 -67.0(3) . . . . ?
Ir1 P2 N1 C23 170.0(3) . . . . ?
P1 P2 N1 C23 -178.4(3) . . . . ?
C30 P2 N1 P1 -135.68(14) . . . . ?
C36 P2 N1 P1 111.40(14) . . . . ?
Ir1 P2 N1 P1 -11.68(11) . . . . ?
C3 Ir1 C1 C2 -37.99(18) . . . . ?
C5 Ir1 C1 C2 -118.6(3) . . . . ?
C4 Ir1 C1 C2 -81.0(2) . . . . ?
P1 Ir1 C1 C2 54.7(2) . . . . ?
P2 Ir1 C1 C2 -144.7(2) . . . . ?
Cl1 Ir1 C1 C2 140.63(18) . . . . ?
C3 Ir1 C1 C5 80.6(2) . . . . ?
C2 Ir1 C1 C5 118.6(3) . . . . ?
C4 Ir1 C1 C5 37.63(18) . . . . ?
P1 Ir1 C1 C5 173.31(14) . . . . ?
P2 Ir1 C1 C5 -26.1(4) . . . . ?
Cl1 Ir1 C1 C5 -100.73(18) . . . . ?
C3 Ir1 C1 C6 -159.2(3) . . . . ?
C2 Ir1 C1 C6 -121.2(4) . . . . ?
C5 Ir1 C1 C6 120.1(4) . . . . ?
C4 Ir1 C1 C6 157.8(3) . . . . ?
P1 Ir1 C1 C6 -66.6(3) . . . . ?
P2 Ir1 C1 C6 94.1(4) . . . . ?
Cl1 Ir1 C1 C6 19.4(3) . . . . ?
C5 C1 C2 C3 -0.2(4) . . . . ?
C6 C1 C2 C3 -177.7(3) . . . . ?
Ir1 C1 C2 C3 60.7(2) . . . . ?
C5 C1 C2 C7 175.9(3) . . . . ?
C6 C1 C2 C7 -1.5(6) . . . . ?
Ir1 C1 C2 C7 -123.1(3) . . . . ?
C5 C1 C2 Ir1 -60.9(2) . . . . ?
C6 C1 C2 Ir1 121.6(4) . . . . ?
C3 Ir1 C2 C1 118.0(3) . . . . ?
C5 Ir1 C2 C1 37.19(18) . . . . ?
C4 Ir1 C2 C1 79.0(2) . . . . ?
P1 Ir1 C2 C1 -140.07(17) . . . . ?
P2 Ir1 C2 C1 146.40(19) . . . . ?
Cl1 Ir1 C2 C1 -45.5(2) . . . . ?
C5 Ir1 C2 C3 -80.76(19) . . . . ?
C4 Ir1 C2 C3 -38.93(17) . . . . ?
C1 Ir1 C2 C3 -118.0(3) . . . . ?
P1 Ir1 C2 C3 101.98(17) . . . . ?
P2 Ir1 C2 C3 28.5(3) . . . . ?
Cl1 Ir1 C2 C3 -163.45(15) . . . . ?
C3 Ir1 C2 C7 -118.0(4) . . . . ?
C5 Ir1 C2 C7 161.2(4) . . . . ?
C4 Ir1 C2 C7 -157.0(4) . . . . ?
C1 Ir1 C2 C7 124.0(4) . . . . ?
P1 Ir1 C2 C7 -16.0(3) . . . . ?
P2 Ir1 C2 C7 -89.6(4) . . . . ?
Cl1 Ir1 C2 C7 78.5(3) . . . . ?
C1 C2 C3 C4 2.3(4) . . . . ?
C7 C2 C3 C4 -174.1(3) . . . . ?
Ir1 C2 C3 C4 64.6(2) . . . . ?
C1 C2 C3 C8 169.6(3) . . . . ?
C7 C2 C3 C8 -6.7(5) . . . . ?
Ir1 C2 C3 C8 -128.0(3) . . . . ?
C1 C2 C3 Ir1 -62.4(2) . . . . ?
C7 C2 C3 Ir1 121.3(3) . . . . ?
C2 Ir1 C3 C4 -114.8(3) . . . . ?
C5 Ir1 C3 C4 -35.87(17) . . . . ?
C1 Ir1 C3 C4 -78.38(19) . . . . ?
P1 Ir1 C3 C4 155.08(15) . . . . ?
P2 Ir1 C3 C4 77.46(18) . . . . ?
Cl1 Ir1 C3 C4 -81.4(2) . . . . ?
C5 Ir1 C3 C2 78.94(19) . . . . ?
C4 Ir1 C3 C2 114.8(3) . . . . ?
C1 Ir1 C3 C2 36.43(18) . . . . ?
P1 Ir1 C3 C2 -90.11(18) . . . . ?
P2 Ir1 C3 C2 -167.73(15) . . . . ?
Cl1 Ir1 C3 C2 33.4(3) . . . . ?
C2 Ir1 C3 C8 120.6(4) . . . . ?
C5 Ir1 C3 C8 -160.5(3) . . . . ?
C4 Ir1 C3 C8 -124.6(4) . . . . ?
C1 Ir1 C3 C8 157.0(3) . . . . ?
P1 Ir1 C3 C8 30.4(3) . . . . ?
P2 Ir1 C3 C8 -47.2(3) . . . . ?
Cl1 Ir1 C3 C8 154.0(2) . . . . ?
C2 C3 C4 C5 -3.5(4) . . . . ?
C8 C3 C4 C5 -170.4(3) . . . . ?
Ir1 C3 C4 C5 60.7(2) . . . . ?
C2 C3 C4 C9 171.4(3) . . . . ?
C8 C3 C4 C9 4.5(5) . . . . ?
Ir1 C3 C4 C9 -124.4(3) . . . . ?
C2 C3 C4 Ir1 -64.2(2) . . . . ?
C8 C3 C4 Ir1 128.9(3) . . . . ?
C3 Ir1 C4 C5 -119.5(3) . . . . ?
C2 Ir1 C4 C5 -80.1(2) . . . . ?
C1 Ir1 C4 C5 -38.41(19) . . . . ?
P1 Ir1 C4 C5 -159.45(14) . . . . ?
P2 Ir1 C4 C5 121.52(17) . . . . ?
Cl1 Ir1 C4 C5 23.4(2) . . . . ?
C2 Ir1 C4 C3 39.35(18) . . . . ?
C5 Ir1 C4 C3 119.5(3) . . . . ?
C1 Ir1 C4 C3 81.1(2) . . . . ?
P1 Ir1 C4 C3 -40.0(2) . . . . ?
P2 Ir1 C4 C3 -118.99(17) . . . . ?
Cl1 Ir1 C4 C3 142.90(15) . . . . ?
C3 Ir1 C4 C9 120.1(4) . . . . ?
C2 Ir1 C4 C9 159.4(3) . . . . ?
C5 Ir1 C4 C9 -120.5(4) . . . . ?
C1 Ir1 C4 C9 -158.9(3) . . . . ?
P1 Ir1 C4 C9 80.1(3) . . . . ?
P2 Ir1 C4 C9 1.1(3) . . . . ?
Cl1 Ir1 C4 C9 -97.1(3) . . . . ?
C3 C4 C5 C1 3.4(4) . . . . ?
C9 C4 C5 C1 -171.5(3) . . . . ?
Ir1 C4 C5 C1 63.0(2) . . . . ?
C3 C4 C5 C10 178.1(3) . . . . ?
C9 C4 C5 C10 3.2(5) . . . . ?
Ir1 C4 C5 C10 -122.4(3) . . . . ?
C3 C4 C5 Ir1 -59.6(2) . . . . ?
C9 C4 C5 Ir1 125.5(3) . . . . ?
C2 C1 C5 C4 -2.0(4) . . . . ?
C6 C1 C5 C4 175.5(3) . . . . ?
Ir1 C1 C5 C4 -63.0(2) . . . . ?
C2 C1 C5 C10 -176.7(3) . . . . ?
C6 C1 C5 C10 0.8(6) . . . . ?
Ir1 C1 C5 C10 122.2(3) . . . . ?
C2 C1 C5 Ir1 61.1(2) . . . . ?
C6 C1 C5 Ir1 -121.5(4) . . . . ?
C3 Ir1 C5 C4 36.80(18) . . . . ?
C2 Ir1 C5 C4 80.1(2) . . . . ?
C1 Ir1 C5 C4 116.3(3) . . . . ?
P1 Ir1 C5 C4 92.3(4) . . . . ?
P2 Ir1 C5 C4 -74.65(19) . . . . ?
Cl1 Ir1 C5 C4 -162.47(17) . . . . ?
C3 Ir1 C5 C1 -79.5(2) . . . . ?
C2 Ir1 C5 C1 -36.25(19) . . . . ?
C4 Ir1 C5 C1 -116.3(3) . . . . ?
P1 Ir1 C5 C1 -24.0(5) . . . . ?
P2 Ir1 C5 C1 169.03(16) . . . . ?
Cl1 Ir1 C5 C1 81.22(18) . . . . ?
C3 Ir1 C5 C10 159.4(3) . . . . ?
C2 Ir1 C5 C10 -157.3(3) . . . . ?
C4 Ir1 C5 C10 122.6(4) . . . . ?
C1 Ir1 C5 C10 -121.1(4) . . . . ?
P1 Ir1 C5 C10 -145.1(3) . . . . ?
P2 Ir1 C5 C10 48.0(3) . . . . ?
Cl1 Ir1 C5 C10 -39.8(3) . . . . ?
N1 P1 C11 C12 27.0(3) . . . . ?
C17 P1 C11 C12 145.1(3) . . . . ?
Ir1 P1 C11 C12 -78.3(3) . . . . ?
P2 P1 C11 C12 -14.8(3) . . . . ?
N1 P1 C11 C16 -155.8(3) . . . . ?
C17 P1 C11 C16 -37.7(3) . . . . ?
Ir1 P1 C11 C16 99.0(3) . . . . ?
P2 P1 C11 C16 162.5(2) . . . . ?
C16 C11 C12 C13 0.1(5) . . . . ?
P1 C11 C12 C13 177.4(3) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
P1 C11 C16 C15 -177.0(3) . . . . ?
N1 P1 C17 C18 -134.2(3) . . . . ?
C11 P1 C17 C18 111.3(3) . . . . ?
Ir1 P1 C17 C18 -24.7(3) . . . . ?
P2 P1 C17 C18 -95.4(3) . . . . ?
N1 P1 C17 C22 54.4(3) . . . . ?
C11 P1 C17 C22 -60.1(3) . . . . ?
Ir1 P1 C17 C22 163.9(2) . . . . ?
P2 P1 C17 C22 93.2(3) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
P1 C17 C18 C19 -170.7(3) . . . . ?
C17 C18 C19 C20 -3.3(5) . . . . ?
C18 C19 C20 C21 2.6(6) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C20 C21 C22 C17 -3.0(6) . . . . ?
C18 C17 C22 C21 2.4(5) . . . . ?
P1 C17 C22 C21 173.8(3) . . . . ?
P1 N1 C23 C28 -102.3(3) . . . . ?
P2 N1 C23 C28 75.7(4) . . . . ?
P1 N1 C23 C24 79.4(3) . . . . ?
P2 N1 C23 C24 -102.7(3) . . . . ?
C28 C23 C24 C25 1.4(4) . . . . ?
N1 C23 C24 C25 179.8(3) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C29 O1 C26 C27 0.0(4) . . . . ?
C29 O1 C26 C25 178.6(3) . . . . ?
C24 C25 C26 O1 -179.4(3) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
O1 C26 C27 C28 179.4(3) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C24 C23 C28 C27 -1.2(4) . . . . ?
N1 C23 C28 C27 -179.6(3) . . . . ?
C26 C27 C28 C23 0.1(5) . . . . ?
N1 P2 C30 C31 -36.0(3) . . . . ?
C36 P2 C30 C31 79.0(3) . . . . ?
Ir1 P2 C30 C31 -143.1(2) . . . . ?
P1 P2 C30 C31 -74.5(3) . . . . ?
N1 P2 C30 C35 147.6(2) . . . . ?
C36 P2 C30 C35 -97.4(3) . . . . ?
Ir1 P2 C30 C35 40.4(3) . . . . ?
P1 P2 C30 C35 109.1(2) . . . . ?
C35 C30 C31 C32 -0.1(5) . . . . ?
P2 C30 C31 C32 -176.4(2) . . . . ?
C30 C31 C32 C33 0.7(5) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C33 C34 C35 C30 1.2(5) . . . . ?
C31 C30 C35 C34 -0.8(5) . . . . ?
P2 C30 C35 C34 175.8(3) . . . . ?
N1 P2 C36 C41 -85.3(3) . . . . ?
C30 P2 C36 C41 157.0(2) . . . . ?
Ir1 P2 C36 C41 19.3(3) . . . . ?
P1 P2 C36 C41 -43.9(3) . . . . ?
N1 P2 C36 C37 91.4(3) . . . . ?
C30 P2 C36 C37 -26.3(3) . . . . ?
Ir1 P2 C36 C37 -164.0(2) . . . . ?
P1 P2 C36 C37 132.8(2) . . . . ?
C41 C36 C37 C38 0.7(5) . . . . ?
P2 C36 C37 C38 -176.0(3) . . . . ?
C36 C37 C38 C39 -1.4(6) . . . . ?
C37 C38 C39 C40 1.0(6) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
C39 C40 C41 C36 -0.9(5) . . . . ?
C37 C36 C41 C40 0.5(5) . . . . ?
P2 C36 C41 C40 177.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.100
_exptl_crystal_recrystallization_method 'Vapour Deposition'
####################################################################### 
# 
# 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_pnprhani
_database_code_depnum_ccdc_archive 'CCDC 1404544'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          467
_chemical_formula_moiety         'C41 H42 Cl F6 N O P3 Rh'
_chemical_formula_sum            'C41 H42 Cl F6 N O P3 Rh'
_chemical_formula_weight         910.03

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.0480(4)
_cell_length_b                   13.7160(6)
_cell_length_c                   21.6798(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.898(2)
_cell_angle_gamma                90.00
_cell_volume                     4017.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    77581
_cell_measurement_theta_min      4
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7885
_exptl_absorpt_correction_T_max  0.9612
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            77581
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4
_diffrn_reflns_theta_max         27.49
_reflns_number_total             9164
_reflns_number_gt                5603
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT program (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2001)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0506P)²+2.3947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9164
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.301490(19) 0.759553(18) 0.389488(13) 0.02375(10) Uani 1 1 d . . .
Cl1 Cl 0.17217(7) 0.75226(6) 0.29224(4) 0.0361(2) Uani 1 1 d . . .
P1 P 0.19656(6) 0.85014(6) 0.43163(4) 0.0244(2) Uani 1 1 d . . .
P2 P 0.20196(6) 0.65735(6) 0.42930(4) 0.0243(2) Uani 1 1 d . . .
P3 P 0.64470(9) 0.73848(8) 0.22763(6) 0.0471(3) Uani 1 1 d . . .
F1 F 0.5307(2) 0.7199(3) 0.19205(14) 0.0810(9) Uani 1 1 d . . .
F2 F 0.7576(2) 0.7581(2) 0.26262(16) 0.0833(10) Uani 1 1 d . . .
F3 F 0.6573(3) 0.6271(2) 0.24575(17) 0.1075(12) Uani 1 1 d . . .
F4 F 0.6289(3) 0.8485(3) 0.2119(3) 0.169(2) Uani 1 1 d . . .
F5 F 0.6174(3) 0.7540(3) 0.29370(17) 0.1163(15) Uani 1 1 d . . .
F6 F 0.6709(2) 0.7179(3) 0.16365(15) 0.1154(14) Uani 1 1 d . . .
O2 O -0.23851(18) 0.73714(18) 0.49414(13) 0.0392(7) Uani 1 1 d . . .
N1 N 0.1291(2) 0.75097(18) 0.44132(14) 0.0273(7) Uani 1 1 d . . .
C1 C 0.4065(3) 0.8073(3) 0.33495(19) 0.0346(9) Uani 1 1 d . . .
C2 C 0.4268(3) 0.8594(3) 0.3932(2) 0.0362(9) Uani 1 1 d . . .
C3 C 0.4538(3) 0.7895(3) 0.44512(19) 0.0322(9) Uani 1 1 d . . .
C4 C 0.4527(2) 0.6942(3) 0.41709(18) 0.0300(8) Uani 1 1 d . . .
C5 C 0.4201(3) 0.7031(3) 0.34932(17) 0.0300(8) Uani 1 1 d . . .
C6 C 0.3800(3) 0.8495(3) 0.2688(2) 0.0535(12) Uani 1 1 d . . .
H6A H 0.3525 0.9150 0.2696 0.080 Uiso 1 1 calc R . .
H6B H 0.3307 0.8078 0.2399 0.080 Uiso 1 1 calc R . .
H6C H 0.4394 0.8533 0.2535 0.080 Uiso 1 1 calc R . .
C7 C 0.4286(3) 0.9671(3) 0.4014(2) 0.0504(12) Uani 1 1 d . . .
H7A H 0.4967 0.9908 0.4089 0.076 Uiso 1 1 calc R . .
H7B H 0.4040 0.9840 0.4382 0.076 Uiso 1 1 calc R . .
H7C H 0.3865 0.9976 0.3626 0.076 Uiso 1 1 calc R . .
C8 C 0.4961(3) 0.8168(3) 0.51378(19) 0.0444(10) Uani 1 1 d . . .
H8A H 0.5070 0.7578 0.5403 0.067 Uiso 1 1 calc R . .
H8B H 0.4498 0.8599 0.5272 0.067 Uiso 1 1 calc R . .
H8C H 0.5592 0.8506 0.5189 0.067 Uiso 1 1 calc R . .
C9 C 0.4891(3) 0.6017(3) 0.45231(19) 0.0415(10) Uani 1 1 d . . .
H9A H 0.4458 0.5477 0.4326 0.062 Uiso 1 1 calc R . .
H9B H 0.4888 0.6084 0.4973 0.062 Uiso 1 1 calc R . .
H9C H 0.5567 0.5885 0.4502 0.062 Uiso 1 1 calc R . .
C10 C 0.4110(3) 0.6242(3) 0.30113(19) 0.0452(11) Uani 1 1 d . . .
H10A H 0.4611 0.6333 0.2779 0.068 Uiso 1 1 calc R . .
H10B H 0.3449 0.6262 0.2708 0.068 Uiso 1 1 calc R . .
H10C H 0.4210 0.5609 0.3229 0.068 Uiso 1 1 calc R . .
C11 C 0.2414(2) 0.9088(3) 0.50955(17) 0.0283(8) Uani 1 1 d . . .
C12 C 0.2556(3) 0.8554(3) 0.56614(18) 0.0382(9) Uani 1 1 d . . .
H12 H 0.2389 0.7881 0.5642 0.046 Uiso 1 1 calc R . .
C13 C 0.2934(3) 0.8995(3) 0.6246(2) 0.0503(11) Uani 1 1 d . . .
H13 H 0.3024 0.8620 0.6626 0.060 Uiso 1 1 calc R . .
C14 C 0.3186(3) 0.9969(3) 0.6294(2) 0.0467(11) Uani 1 1 d . . .
H14 H 0.3449 1.0265 0.6702 0.056 Uiso 1 1 calc R . .
C15 C 0.3047(3) 1.0508(3) 0.5735(2) 0.0422(10) Uani 1 1 d . . .
H15 H 0.3221 1.1180 0.5759 0.051 Uiso 1 1 calc R . .
C16 C 0.2659(3) 1.0077(3) 0.51430(19) 0.0359(9) Uani 1 1 d . . .
H16 H 0.2556 1.0458 0.4764 0.043 Uiso 1 1 calc R . .
C17 C 0.1203(3) 0.9465(2) 0.38543(18) 0.0312(9) Uani 1 1 d . . .
C18 C 0.1497(3) 0.9900(3) 0.33638(19) 0.0411(10) Uani 1 1 d . . .
H18 H 0.2037 0.9640 0.3233 0.049 Uiso 1 1 calc R . .
C19 C 0.1001(4) 1.0724(3) 0.3059(2) 0.0583(13) Uani 1 1 d . . .
H19 H 0.1226 1.1044 0.2736 0.070 Uiso 1 1 calc R . .
C20 C 0.0199(4) 1.1067(3) 0.3223(3) 0.0682(16) Uani 1 1 d . . .
H20 H -0.0152 1.1613 0.3002 0.082 Uiso 1 1 calc R . .
C21 C -0.0117(3) 1.0626(3) 0.3713(3) 0.0652(15) Uani 1 1 d . . .
H21 H -0.0684 1.0868 0.3821 0.078 Uiso 1 1 calc R . .
C22 C 0.0398(3) 0.9835(3) 0.4041(2) 0.0465(11) Uani 1 1 d . . .
H22 H 0.0206 0.9549 0.4388 0.056 Uiso 1 1 calc R . .
C23 C 0.0354(2) 0.7470(2) 0.45707(18) 0.0273(8) Uani 1 1 d . . .
C24 C -0.0520(3) 0.7642(2) 0.40925(18) 0.0295(8) Uani 1 1 d . . .
H24 H -0.0494 0.7783 0.3669 0.035 Uiso 1 1 calc R . .
C25 C -0.1420(3) 0.7610(2) 0.42266(18) 0.0323(8) Uani 1 1 d . . .
H25 H -0.2012 0.7732 0.3898 0.039 Uiso 1 1 calc R . .
C26 C -0.1458(3) 0.7395(2) 0.48494(19) 0.0313(8) Uani 1 1 d . . .
C27 C -0.0588(3) 0.7214(3) 0.53289(19) 0.0335(9) Uani 1 1 d . . .
H27 H -0.0612 0.7067 0.5753 0.040 Uiso 1 1 calc R . .
C28 C 0.0308(3) 0.7252(3) 0.51831(18) 0.0330(9) Uani 1 1 d . . .
H28 H 0.0902 0.7126 0.5509 0.040 Uiso 1 1 calc R . .
C29 C -0.2444(3) 0.7135(3) 0.5578(2) 0.0520(12) Uani 1 1 d . . .
H29A H -0.2131 0.6500 0.5706 0.078 Uiso 1 1 calc R . .
H29B H -0.3140 0.7106 0.5580 0.078 Uiso 1 1 calc R . .
H29C H -0.2101 0.7636 0.5879 0.078 Uiso 1 1 calc R . .
C30 C 0.1299(3) 0.5639(2) 0.37807(17) 0.0286(8) Uani 1 1 d . . .
C31 C 0.0344(3) 0.5367(3) 0.37888(19) 0.0377(9) Uani 1 1 d . . .
H31 H 0.0018 0.5700 0.4057 0.045 Uiso 1 1 calc R . .
C32 C -0.0126(3) 0.4602(3) 0.3399(2) 0.0481(11) Uani 1 1 d . . .
H32 H -0.0778 0.4419 0.3400 0.058 Uiso 1 1 calc R . .
C33 C 0.0341(3) 0.4110(3) 0.3015(2) 0.0482(11) Uani 1 1 d . . .
H33 H 0.0013 0.3590 0.2752 0.058 Uiso 1 1 calc R . .
C34 C 0.1287(3) 0.4368(3) 0.3010(2) 0.0463(11) Uani 1 1 d . . .
H34 H 0.1618 0.4020 0.2750 0.056 Uiso 1 1 calc R . .
C35 C 0.1755(3) 0.5144(3) 0.33864(18) 0.0362(9) Uani 1 1 d . . .
H35 H 0.2398 0.5336 0.3372 0.043 Uiso 1 1 calc R . .
C36 C 0.2496(3) 0.5965(2) 0.50611(16) 0.0271(8) Uani 1 1 d . . .
C37 C 0.2031(3) 0.5169(3) 0.52592(19) 0.0393(10) Uani 1 1 d . . .
H37 H 0.1450 0.4897 0.4979 0.047 Uiso 1 1 calc R . .
C38 C 0.2419(3) 0.4781(3) 0.58658(19) 0.0448(11) Uani 1 1 d . . .
H38 H 0.2091 0.4249 0.6000 0.054 Uiso 1 1 calc R . .
C39 C 0.3266(3) 0.5147(3) 0.62769(19) 0.0406(10) Uani 1 1 d . . .
H39 H 0.3528 0.4863 0.6688 0.049 Uiso 1 1 calc R . .
C40 C 0.3736(3) 0.5930(3) 0.60877(18) 0.0371(9) Uani 1 1 d . . .
H40 H 0.4321 0.6192 0.6370 0.045 Uiso 1 1 calc R . .
C41 C 0.3349(3) 0.6337(3) 0.54803(17) 0.0320(9) Uani 1 1 d . . .
H41 H 0.3674 0.6876 0.5352 0.038 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C3 2.188(4) . ?
Rh1 C2 2.214(3) . ?
Rh1 C5 2.220(3) . ?
Rh1 C1 2.226(3) . ?
Rh1 C4 2.230(3) . ?
Rh1 P1 2.2999(9) . ?
Rh1 P2 2.3078(9) . ?
Rh1 Cl1 2.3785(9) . ?
P1 N1 1.703(3) . ?
P1 C17 1.819(4) . ?
P1 C11 1.821(4) . ?
P1 P2 2.6463(13) . ?
P2 N1 1.706(3) . ?
P2 C30 1.813(3) . ?
P2 C36 1.819(4) . ?
P3 F4 1.549(4) . ?
P3 F6 1.555(3) . ?
P3 F3 1.575(3) . ?
P3 F2 1.583(3) . ?
P3 F5 1.595(3) . ?
P3 F1 1.596(3) . ?
O2 C26 1.372(4) . ?
O2 C29 1.442(5) . ?
N1 C23 1.448(4) . ?
C1 C2 1.411(5) . ?
C1 C5 1.463(5) . ?
C1 C6 1.496(5) . ?
C2 C3 1.448(5) . ?
C2 C7 1.488(5) . ?
C3 C4 1.439(5) . ?
C3 C8 1.491(5) . ?
C4 C5 1.419(5) . ?
C4 C9 1.497(5) . ?
C5 C10 1.486(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.396(5) . ?
C11 C16 1.397(5) . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.377(5) . ?
C17 C22 1.397(5) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.356(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.379(5) . ?
C23 C24 1.394(5) . ?
C24 C25 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(5) . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.379(5) . ?
C30 C31 1.396(5) . ?
C31 C32 1.396(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.387(5) . ?
C36 C37 1.398(5) . ?
C37 C38 1.385(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(5) . ?
C40 H40 0.9500 . ?
C41 H41 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
C3 Rh1 C2 38.40(14) . . ?
C3 Rh1 C5 63.64(14) . . ?
C2 Rh1 C5 63.60(14) . . ?
C3 Rh1 C1 63.11(14) . . ?
C2 Rh1 C1 37.06(14) . . ?
C5 Rh1 C1 38.42(14) . . ?
C3 Rh1 C4 38.00(14) . . ?
C2 Rh1 C4 63.24(13) . . ?
C5 Rh1 C4 37.19(12) . . ?
C1 Rh1 C4 62.61(13) . . ?
C3 Rh1 P1 108.42(10) . . ?
C2 Rh1 P1 103.93(10) . . ?
C5 Rh1 P1 167.35(10) . . ?
C1 Rh1 P1 129.95(10) . . ?
C4 Rh1 P1 141.00(10) . . ?
C3 Rh1 P2 120.59(10) . . ?
C2 Rh1 P2 156.79(11) . . ?
C5 Rh1 P2 122.12(10) . . ?
C1 Rh1 P2 159.15(11) . . ?
C4 Rh1 P2 106.60(9) . . ?
P1 Rh1 P2 70.11(3) . . ?
C3 Rh1 Cl1 152.96(10) . . ?
C2 Rh1 Cl1 117.70(11) . . ?
C5 Rh1 Cl1 96.36(10) . . ?
C1 Rh1 Cl1 89.88(10) . . ?
C4 Rh1 Cl1 131.37(10) . . ?
P1 Rh1 Cl1 87.58(3) . . ?
P2 Rh1 Cl1 84.96(3) . . ?
N1 P1 C17 112.62(15) . . ?
N1 P1 C11 107.54(16) . . ?
C17 P1 C11 101.08(16) . . ?
N1 P1 Rh1 93.23(10) . . ?
C17 P1 Rh1 121.22(13) . . ?
C11 P1 Rh1 120.70(11) . . ?
N1 P1 P2 39.13(9) . . ?
C17 P1 P2 136.97(12) . . ?
C11 P1 P2 117.05(12) . . ?
Rh1 P1 P2 55.09(3) . . ?
N1 P2 C30 111.58(15) . . ?
N1 P2 C36 106.95(15) . . ?
C30 P2 C36 103.89(16) . . ?
N1 P2 Rh1 92.88(10) . . ?
C30 P2 Rh1 119.63(12) . . ?
C36 P2 Rh1 120.84(12) . . ?
N1 P2 P1 39.05(9) . . ?
C30 P2 P1 134.75(12) . . ?
C36 P2 P1 116.52(11) . . ?
Rh1 P2 P1 54.81(3) . . ?
F4 P3 F6 92.0(3) . . ?
F4 P3 F3 177.3(3) . . ?
F6 P3 F3 90.5(2) . . ?
F4 P3 F2 90.24(19) . . ?
F6 P3 F2 90.42(18) . . ?
F3 P3 F2 90.89(19) . . ?
F4 P3 F5 90.7(3) . . ?
F6 P3 F5 177.2(2) . . ?
F3 P3 F5 86.8(2) . . ?
F2 P3 F5 90.15(19) . . ?
F4 P3 F1 89.1(2) . . ?
F6 P3 F1 89.50(18) . . ?
F3 P3 F1 89.74(19) . . ?
F2 P3 F1 179.36(19) . . ?
F5 P3 F1 89.96(18) . . ?
C26 O2 C29 116.8(3) . . ?
C23 N1 P1 129.2(2) . . ?
C23 N1 P2 129.0(2) . . ?
P1 N1 P2 101.82(15) . . ?
C2 C1 C5 108.8(3) . . ?
C2 C1 C6 126.7(4) . . ?
C5 C1 C6 124.4(4) . . ?
C2 C1 Rh1 71.0(2) . . ?
C5 C1 Rh1 70.57(18) . . ?
C6 C1 Rh1 126.6(3) . . ?
C1 C2 C3 107.8(3) . . ?
C1 C2 C7 127.1(4) . . ?
C3 C2 C7 124.9(4) . . ?
C1 C2 Rh1 71.9(2) . . ?
C3 C2 Rh1 69.82(19) . . ?
C7 C2 Rh1 127.4(3) . . ?
C4 C3 C2 107.6(3) . . ?
C4 C3 C8 127.2(4) . . ?
C2 C3 C8 123.9(4) . . ?
C4 C3 Rh1 72.6(2) . . ?
C2 C3 Rh1 71.8(2) . . ?
C8 C3 Rh1 131.3(3) . . ?
C5 C4 C3 108.8(3) . . ?
C5 C4 C9 124.7(3) . . ?
C3 C4 C9 126.3(3) . . ?
C5 C4 Rh1 71.01(19) . . ?
C3 C4 Rh1 69.39(19) . . ?
C9 C4 Rh1 130.2(3) . . ?
C4 C5 C1 106.9(3) . . ?
C4 C5 C10 127.3(3) . . ?
C1 C5 C10 125.5(3) . . ?
C4 C5 Rh1 71.80(19) . . ?
C1 C5 Rh1 71.01(18) . . ?
C10 C5 Rh1 126.9(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.2(3) . . ?
C12 C11 P1 120.9(3) . . ?
C16 C11 P1 120.9(3) . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.5(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18 C17 C22 120.2(4) . . ?
C18 C17 P1 119.0(3) . . ?
C22 C17 P1 120.4(3) . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 119.1(4) . . ?
C21 C22 H22 120.5 . . ?
C17 C22 H22 120.5 . . ?
C28 C23 C24 119.3(3) . . ?
C28 C23 N1 121.3(3) . . ?
C24 C23 N1 119.4(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
O2 C26 C27 124.1(3) . . ?
O2 C26 C25 115.7(3) . . ?
C27 C26 C25 120.1(3) . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C23 C28 C27 120.9(4) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 119.2(3) . . ?
C35 C30 P2 116.8(3) . . ?
C31 C30 P2 123.9(3) . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 119.5(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 121.0(4) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C41 C36 C37 118.6(3) . . ?
C41 C36 P2 117.8(3) . . ?
C37 C36 P2 123.6(3) . . ?
C38 C37 C36 119.8(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 121.4(4) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 121.0(3) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Rh1 P1 N1 -126.03(15) . . . . ?
C2 Rh1 P1 N1 -165.82(15) . . . . ?
C5 Rh1 P1 N1 -175.2(4) . . . . ?
C1 Rh1 P1 N1 164.03(17) . . . . ?
C4 Rh1 P1 N1 -101.34(18) . . . . ?
P2 Rh1 P1 N1 -9.29(11) . . . . ?
Cl1 Rh1 P1 N1 76.22(11) . . . . ?
C3 Rh1 P1 C17 114.98(17) . . . . ?
C2 Rh1 P1 C17 75.20(18) . . . . ?
C5 Rh1 P1 C17 65.8(5) . . . . ?
C1 Rh1 P1 C17 45.05(19) . . . . ?
C4 Rh1 P1 C17 139.7(2) . . . . ?
P2 Rh1 P1 C17 -128.27(14) . . . . ?
Cl1 Rh1 P1 C17 -42.77(14) . . . . ?
C3 Rh1 P1 C11 -13.41(18) . . . . ?
C2 Rh1 P1 C11 -53.20(18) . . . . ?
C5 Rh1 P1 C11 -62.6(5) . . . . ?
C1 Rh1 P1 C11 -83.35(19) . . . . ?
C4 Rh1 P1 C11 11.3(2) . . . . ?
P2 Rh1 P1 C11 103.33(14) . . . . ?
Cl1 Rh1 P1 C11 -171.16(14) . . . . ?
C3 Rh1 P1 P2 -116.74(11) . . . . ?
C2 Rh1 P1 P2 -156.53(11) . . . . ?
C5 Rh1 P1 P2 -165.9(4) . . . . ?
C1 Rh1 P1 P2 173.32(14) . . . . ?
C4 Rh1 P1 P2 -92.05(15) . . . . ?
Cl1 Rh1 P1 P2 85.51(3) . . . . ?
C3 Rh1 P2 N1 109.43(15) . . . . ?
C2 Rh1 P2 N1 88.1(3) . . . . ?
C5 Rh1 P2 N1 -174.34(15) . . . . ?
C1 Rh1 P2 N1 -156.2(3) . . . . ?
C4 Rh1 P2 N1 148.26(14) . . . . ?
P1 Rh1 P2 N1 9.27(11) . . . . ?
Cl1 Rh1 P2 N1 -79.98(11) . . . . ?
C3 Rh1 P2 C30 -133.68(17) . . . . ?
C2 Rh1 P2 C30 -155.0(3) . . . . ?
C5 Rh1 P2 C30 -57.45(17) . . . . ?
C1 Rh1 P2 C30 -39.3(3) . . . . ?
C4 Rh1 P2 C30 -94.85(17) . . . . ?
P1 Rh1 P2 C30 126.16(13) . . . . ?
Cl1 Rh1 P2 C30 36.91(13) . . . . ?
C3 Rh1 P2 C36 -2.28(17) . . . . ?
C2 Rh1 P2 C36 -23.6(3) . . . . ?
C5 Rh1 P2 C36 73.95(17) . . . . ?
C1 Rh1 P2 C36 92.1(3) . . . . ?
C4 Rh1 P2 C36 36.55(16) . . . . ?
P1 Rh1 P2 C36 -102.44(13) . . . . ?
Cl1 Rh1 P2 C36 168.31(13) . . . . ?
C3 Rh1 P2 P1 100.16(12) . . . . ?
C2 Rh1 P2 P1 78.8(2) . . . . ?
C5 Rh1 P2 P1 176.39(12) . . . . ?
C1 Rh1 P2 P1 -165.5(3) . . . . ?
C4 Rh1 P2 P1 138.99(10) . . . . ?
Cl1 Rh1 P2 P1 -89.25(3) . . . . ?
C17 P1 P2 N1 -64.9(2) . . . . ?
C11 P1 P2 N1 84.8(2) . . . . ?
Rh1 P1 P2 N1 -165.20(17) . . . . ?
N1 P1 P2 C30 66.4(2) . . . . ?
C17 P1 P2 C30 1.5(3) . . . . ?
C11 P1 P2 C30 151.2(2) . . . . ?
Rh1 P1 P2 C30 -98.79(17) . . . . ?
N1 P1 P2 C36 -84.4(2) . . . . ?
C17 P1 P2 C36 -149.3(2) . . . . ?
C11 P1 P2 C36 0.39(18) . . . . ?
Rh1 P1 P2 C36 110.43(13) . . . . ?
N1 P1 P2 Rh1 165.20(17) . . . . ?
C17 P1 P2 Rh1 100.29(19) . . . . ?
C11 P1 P2 Rh1 -110.04(13) . . . . ?
C17 P1 N1 C23 -43.3(4) . . . . ?
C11 P1 N1 C23 67.2(3) . . . . ?
Rh1 P1 N1 C23 -169.1(3) . . . . ?
P2 P1 N1 C23 178.8(4) . . . . ?
C17 P1 N1 P2 137.98(17) . . . . ?
C11 P1 N1 P2 -111.54(17) . . . . ?
Rh1 P1 N1 P2 12.11(14) . . . . ?
C30 P2 N1 C23 45.7(4) . . . . ?
C36 P2 N1 C23 -67.3(3) . . . . ?
Rh1 P2 N1 C23 169.2(3) . . . . ?
P1 P2 N1 C23 -178.8(4) . . . . ?
C30 P2 N1 P1 -135.58(16) . . . . ?
C36 P2 N1 P1 111.43(17) . . . . ?
Rh1 P2 N1 P1 -12.06(14) . . . . ?
C3 Rh1 C1 C2 -38.1(2) . . . . ?
C5 Rh1 C1 C2 -118.8(3) . . . . ?
C4 Rh1 C1 C2 -81.1(2) . . . . ?
P1 Rh1 C1 C2 54.0(3) . . . . ?
P2 Rh1 C1 C2 -143.9(3) . . . . ?
Cl1 Rh1 C1 C2 140.7(2) . . . . ?
C3 Rh1 C1 C5 80.7(2) . . . . ?
C2 Rh1 C1 C5 118.8(3) . . . . ?
C4 Rh1 C1 C5 37.8(2) . . . . ?
P1 Rh1 C1 C5 172.83(16) . . . . ?
P2 Rh1 C1 C5 -25.1(4) . . . . ?
Cl1 Rh1 C1 C5 -100.4(2) . . . . ?
C3 Rh1 C1 C6 -160.3(4) . . . . ?
C2 Rh1 C1 C6 -122.2(4) . . . . ?
C5 Rh1 C1 C6 119.0(4) . . . . ?
C4 Rh1 C1 C6 156.8(4) . . . . ?
P1 Rh1 C1 C6 -68.2(4) . . . . ?
P2 Rh1 C1 C6 93.9(4) . . . . ?
Cl1 Rh1 C1 C6 18.6(3) . . . . ?
C5 C1 C2 C3 0.2(4) . . . . ?
C6 C1 C2 C3 -177.1(4) . . . . ?
Rh1 C1 C2 C3 60.9(2) . . . . ?
C5 C1 C2 C7 175.6(3) . . . . ?
C6 C1 C2 C7 -1.6(6) . . . . ?
Rh1 C1 C2 C7 -123.6(4) . . . . ?
C5 C1 C2 Rh1 -60.8(2) . . . . ?
C6 C1 C2 Rh1 122.0(4) . . . . ?
C3 Rh1 C2 C1 117.5(3) . . . . ?
C5 Rh1 C2 C1 37.4(2) . . . . ?
C4 Rh1 C2 C1 79.2(2) . . . . ?
P1 Rh1 C2 C1 -140.3(2) . . . . ?
P2 Rh1 C2 C1 147.8(2) . . . . ?
Cl1 Rh1 C2 C1 -45.6(2) . . . . ?
C5 Rh1 C2 C3 -80.1(2) . . . . ?
C1 Rh1 C2 C3 -117.5(3) . . . . ?
C4 Rh1 C2 C3 -38.3(2) . . . . ?
P1 Rh1 C2 C3 102.2(2) . . . . ?
P2 Rh1 C2 C3 30.3(4) . . . . ?
Cl1 Rh1 C2 C3 -163.16(18) . . . . ?
C3 Rh1 C2 C7 -119.1(5) . . . . ?
C5 Rh1 C2 C7 160.8(4) . . . . ?
C1 Rh1 C2 C7 123.3(5) . . . . ?
C4 Rh1 C2 C7 -157.5(4) . . . . ?
P1 Rh1 C2 C7 -17.0(4) . . . . ?
P2 Rh1 C2 C7 -88.8(4) . . . . ?
Cl1 Rh1 C2 C7 77.7(4) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C7 C2 C3 C4 -173.6(3) . . . . ?
Rh1 C2 C3 C4 64.2(2) . . . . ?
C1 C2 C3 C8 169.7(3) . . . . ?
C7 C2 C3 C8 -5.8(6) . . . . ?
Rh1 C2 C3 C8 -128.0(3) . . . . ?
C1 C2 C3 Rh1 -62.3(2) . . . . ?
C7 C2 C3 Rh1 122.1(4) . . . . ?
C2 Rh1 C3 C4 -115.9(3) . . . . ?
C5 Rh1 C3 C4 -35.9(2) . . . . ?
C1 Rh1 C3 C4 -79.1(2) . . . . ?
P1 Rh1 C3 C4 154.72(18) . . . . ?
P2 Rh1 C3 C4 77.4(2) . . . . ?
Cl1 Rh1 C3 C4 -81.6(3) . . . . ?
C5 Rh1 C3 C2 80.0(2) . . . . ?
C1 Rh1 C3 C2 36.8(2) . . . . ?
C4 Rh1 C3 C2 115.9(3) . . . . ?
P1 Rh1 C3 C2 -89.3(2) . . . . ?
P2 Rh1 C3 C2 -166.65(18) . . . . ?
Cl1 Rh1 C3 C2 34.3(3) . . . . ?
C2 Rh1 C3 C8 119.5(5) . . . . ?
C5 Rh1 C3 C8 -160.5(4) . . . . ?
C1 Rh1 C3 C8 156.3(4) . . . . ?
C4 Rh1 C3 C8 -124.6(5) . . . . ?
P1 Rh1 C3 C8 30.1(4) . . . . ?
P2 Rh1 C3 C8 -47.2(4) . . . . ?
Cl1 Rh1 C3 C8 153.8(3) . . . . ?
C2 C3 C4 C5 -3.4(4) . . . . ?
C8 C3 C4 C5 -170.6(3) . . . . ?
Rh1 C3 C4 C5 60.3(2) . . . . ?
C2 C3 C4 C9 171.0(3) . . . . ?
C8 C3 C4 C9 3.7(6) . . . . ?
Rh1 C3 C4 C9 -125.3(3) . . . . ?
C2 C3 C4 Rh1 -63.7(2) . . . . ?
C8 C3 C4 Rh1 129.0(4) . . . . ?
C3 Rh1 C4 C5 -119.6(3) . . . . ?
C2 Rh1 C4 C5 -80.8(2) . . . . ?
C1 Rh1 C4 C5 -39.0(2) . . . . ?
P1 Rh1 C4 C5 -159.64(17) . . . . ?
P2 Rh1 C4 C5 121.7(2) . . . . ?
Cl1 Rh1 C4 C5 23.6(3) . . . . ?
C2 Rh1 C4 C3 38.7(2) . . . . ?
C5 Rh1 C4 C3 119.6(3) . . . . ?
C1 Rh1 C4 C3 80.5(2) . . . . ?
P1 Rh1 C4 C3 -40.1(3) . . . . ?
P2 Rh1 C4 C3 -118.76(19) . . . . ?
Cl1 Rh1 C4 C3 143.18(18) . . . . ?
C3 Rh1 C4 C9 120.6(4) . . . . ?
C2 Rh1 C4 C9 159.4(4) . . . . ?
C5 Rh1 C4 C9 -119.8(4) . . . . ?
C1 Rh1 C4 C9 -158.8(4) . . . . ?
P1 Rh1 C4 C9 80.6(4) . . . . ?
P2 Rh1 C4 C9 1.9(4) . . . . ?
Cl1 Rh1 C4 C9 -96.2(3) . . . . ?
C3 C4 C5 C1 3.4(4) . . . . ?
C9 C4 C5 C1 -171.0(3) . . . . ?
Rh1 C4 C5 C1 62.8(2) . . . . ?
C3 C4 C5 C10 177.7(3) . . . . ?
C9 C4 C5 C10 3.3(6) . . . . ?
Rh1 C4 C5 C10 -123.0(4) . . . . ?
C3 C4 C5 Rh1 -59.3(2) . . . . ?
C9 C4 C5 Rh1 126.2(3) . . . . ?
C2 C1 C5 C4 -2.2(4) . . . . ?
C6 C1 C5 C4 175.1(3) . . . . ?
Rh1 C1 C5 C4 -63.3(2) . . . . ?
C2 C1 C5 C10 -176.6(3) . . . . ?
C6 C1 C5 C10 0.7(6) . . . . ?
Rh1 C1 C5 C10 122.3(4) . . . . ?
C2 C1 C5 Rh1 61.0(2) . . . . ?
C6 C1 C5 Rh1 -121.6(4) . . . . ?
C3 Rh1 C5 C4 36.7(2) . . . . ?
C2 Rh1 C5 C4 79.8(2) . . . . ?
C1 Rh1 C5 C4 115.9(3) . . . . ?
P1 Rh1 C5 C4 90.0(5) . . . . ?
P2 Rh1 C5 C4 -74.4(2) . . . . ?
Cl1 Rh1 C5 C4 -162.4(2) . . . . ?
C3 Rh1 C5 C1 -79.2(2) . . . . ?
C2 Rh1 C5 C1 -36.1(2) . . . . ?
C4 Rh1 C5 C1 -115.9(3) . . . . ?
P1 Rh1 C5 C1 -25.9(6) . . . . ?
P2 Rh1 C5 C1 169.74(18) . . . . ?
Cl1 Rh1 C5 C1 81.7(2) . . . . ?
C3 Rh1 C5 C10 160.2(4) . . . . ?
C2 Rh1 C5 C10 -156.8(4) . . . . ?
C1 Rh1 C5 C10 -120.7(4) . . . . ?
C4 Rh1 C5 C10 123.5(4) . . . . ?
P1 Rh1 C5 C10 -146.6(4) . . . . ?
P2 Rh1 C5 C10 49.1(4) . . . . ?
Cl1 Rh1 C5 C10 -38.9(3) . . . . ?
N1 P1 C11 C12 26.5(3) . . . . ?
C17 P1 C11 C12 144.7(3) . . . . ?
Rh1 P1 C11 C12 -78.4(3) . . . . ?
P2 P1 C11 C12 -14.7(3) . . . . ?
N1 P1 C11 C16 -155.7(3) . . . . ?
C17 P1 C11 C16 -37.5(3) . . . . ?
Rh1 P1 C11 C16 99.4(3) . . . . ?
P2 P1 C11 C16 163.1(2) . . . . ?
C16 C11 C12 C13 -0.6(5) . . . . ?
P1 C11 C12 C13 177.2(3) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C15 C16 C11 -1.2(6) . . . . ?
C12 C11 C16 C15 1.2(5) . . . . ?
P1 C11 C16 C15 -176.6(3) . . . . ?
N1 P1 C17 C18 -132.9(3) . . . . ?
C11 P1 C17 C18 112.7(3) . . . . ?
Rh1 P1 C17 C18 -24.0(3) . . . . ?
P2 P1 C17 C18 -94.6(3) . . . . ?
N1 P1 C17 C22 54.6(3) . . . . ?
C11 P1 C17 C22 -59.9(3) . . . . ?
Rh1 P1 C17 C22 163.5(3) . . . . ?
P2 P1 C17 C22 92.8(3) . . . . ?
C22 C17 C18 C19 1.1(6) . . . . ?
P1 C17 C18 C19 -171.5(3) . . . . ?
C17 C18 C19 C20 -3.3(6) . . . . ?
C18 C19 C20 C21 2.4(7) . . . . ?
C19 C20 C21 C22 0.7(7) . . . . ?
C20 C21 C22 C17 -2.8(6) . . . . ?
C18 C17 C22 C21 1.9(6) . . . . ?
P1 C17 C22 C21 174.4(3) . . . . ?
P1 N1 C23 C28 -102.0(4) . . . . ?
P2 N1 C23 C28 76.5(4) . . . . ?
P1 N1 C23 C24 78.9(4) . . . . ?
P2 N1 C23 C24 -102.7(4) . . . . ?
C28 C23 C24 C25 0.9(5) . . . . ?
N1 C23 C24 C25 -180.0(3) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C29 O2 C26 C27 -0.5(5) . . . . ?
C29 O2 C26 C25 179.0(3) . . . . ?
C24 C25 C26 O2 -179.6(3) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
O2 C26 C27 C28 179.6(3) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C24 C23 C28 C27 -0.8(5) . . . . ?
N1 C23 C28 C27 -179.9(3) . . . . ?
C26 C27 C28 C23 0.3(5) . . . . ?
N1 P2 C30 C35 147.4(3) . . . . ?
C36 P2 C30 C35 -97.7(3) . . . . ?
Rh1 P2 C30 C35 40.7(3) . . . . ?
P1 P2 C30 C35 109.0(3) . . . . ?
N1 P2 C30 C31 -35.9(4) . . . . ?
C36 P2 C30 C31 79.0(3) . . . . ?
Rh1 P2 C30 C31 -142.6(3) . . . . ?
P1 P2 C30 C31 -74.3(4) . . . . ?
C35 C30 C31 C32 0.1(6) . . . . ?
P2 C30 C31 C32 -176.5(3) . . . . ?
C30 C31 C32 C33 0.7(6) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C35 -1.3(6) . . . . ?
C31 C30 C35 C34 -1.4(6) . . . . ?
P2 C30 C35 C34 175.4(3) . . . . ?
C33 C34 C35 C30 2.1(6) . . . . ?
N1 P2 C36 C41 -85.5(3) . . . . ?
C30 P2 C36 C41 156.4(3) . . . . ?
Rh1 P2 C36 C41 18.6(3) . . . . ?
P1 P2 C36 C41 -44.5(3) . . . . ?
N1 P2 C36 C37 92.0(3) . . . . ?
C30 P2 C36 C37 -26.1(3) . . . . ?
Rh1 P2 C36 C37 -163.9(3) . . . . ?
P1 P2 C36 C37 133.0(3) . . . . ?
C41 C36 C37 C38 0.7(5) . . . . ?
P2 C36 C37 C38 -176.8(3) . . . . ?
C36 C37 C38 C39 -1.3(6) . . . . ?
C37 C38 C39 C40 1.1(6) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C37 C36 C41 C40 -0.1(5) . . . . ?
P2 C36 C41 C40 177.5(3) . . . . ?
C39 C40 C41 C36 -0.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.096
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, Diethylether'
####################################################################### 
# 
# 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_pnpirpen
_database_code_depnum_ccdc_archive 'CCDC 1404545'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          506
_chemical_formula_moiety         'C40 H48 Cl3 F6 Ir N P3'
_chemical_formula_sum            'C40 H48 Cl3 F6 Ir N P3'
_chemical_formula_weight         1048.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   17.5194(10)
_cell_length_b                   12.9278(8)
_cell_length_c                   18.8945(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4279.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    46125
_cell_measurement_theta_min      1.585
_cell_measurement_theta_max      28.364

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   0.852
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.476
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46125
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         28.364
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5582
_reflns_number_gt                4080
_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+5.9186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5582
_refine_ls_number_parameters     325
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.05827(2) 0.7500 0.79787(2) 0.02932(8) Uani 1 2 d S T P B .
Cl1 Cl 0.19346(8) 0.7500 0.78139(10) 0.0400(4) Uani 1 2 d S T P . .
P1 P 0.05432(6) 0.64908(8) 0.69817(6) 0.0304(2) Uani 1 1 d . . . . .
P3 P -0.17073(15) 0.7500 1.06942(11) 0.0562(6) Uani 1 2 d S T P . .
F1 F -0.0960(3) 0.7500 1.0228(3) 0.0890(18) Uani 1 2 d S T P . .
F2 F -0.2463(3) 0.7500 1.1164(3) 0.0826(17) Uani 1 2 d S T P . .
F3 F -0.2071(3) 0.8358(4) 1.0200(2) 0.1023(15) Uani 1 1 d . . . . .
F4 F -0.1363(3) 0.8365(3) 1.1190(2) 0.1003(15) Uani 1 1 d . . . . .
N1 N 0.0596(3) 0.7500 0.6419(3) 0.0355(12) Uani 1 2 d S T P A .
C1 C 0.0715(3) 0.8063(4) 0.9091(3) 0.0407(11) Uani 1 1 d . . . . .
C2 C -0.0007(3) 0.8395(4) 0.8839(3) 0.0392(11) Uani 1 1 d . . . . .
C3 C -0.0449(4) 0.7500 0.8660(3) 0.0376(15) Uani 1 2 d S T P B .
C4 C 0.1354(3) 0.8732(4) 0.9352(3) 0.0518(14) Uani 1 1 d . . . . .
H4A H 0.1280 0.9441 0.9181 0.078 Uiso 1 1 calc R U . . .
H4B H 0.1841 0.8464 0.9174 0.078 Uiso 1 1 calc R U . . .
H4C H 0.1359 0.8730 0.9870 0.078 Uiso 1 1 calc R U . . .
C5 C -0.0285(3) 0.9496(4) 0.8816(3) 0.0511(14) Uani 1 1 d . . . . .
H5A H -0.0576 0.9648 0.9246 0.077 Uiso 1 1 calc R U . . .
H5B H -0.0612 0.9593 0.8400 0.077 Uiso 1 1 calc R U . . .
H5C H 0.0154 0.9965 0.8785 0.077 Uiso 1 1 calc R U . . .
C6 C -0.1302(4) 0.7500 0.8534(4) 0.0505(19) Uani 1 2 d S T P . .
H6A H -0.1437 0.6930 0.8216 0.076 Uiso 0.5 1 calc R U P B .
H6B H -0.1454 0.8158 0.8319 0.076 Uiso 0.5 1 calc R U P . .
H6C H -0.1569 0.7412 0.8986 0.076 Uiso 0.5 1 calc R U P . .
C7 C 0.1335(2) 0.5622(3) 0.6823(3) 0.0343(10) Uani 1 1 d . . . . .
C8 C 0.1421(3) 0.4784(4) 0.7277(3) 0.0438(12) Uani 1 1 d . . . . .
H8 H 0.1061 0.4672 0.7645 0.053 Uiso 1 1 calc R U . . .
C9 C 0.2029(3) 0.4113(4) 0.7193(3) 0.0529(14) Uani 1 1 d . . . . .
H9 H 0.2087 0.3542 0.7505 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2549(3) 0.4269(4) 0.6661(3) 0.0538(15) Uani 1 1 d . . . . .
H10 H 0.2963 0.3803 0.6603 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2470(3) 0.5103(4) 0.6210(3) 0.0503(14) Uani 1 1 d . . . . .
H11 H 0.2829 0.5210 0.5840 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1869(2) 0.5780(4) 0.6297(3) 0.0409(12) Uani 1 1 d . . . . .
H12 H 0.1822 0.6360 0.5992 0.049 Uiso 1 1 calc R U . . .
C19 C 0.0469(4) 0.7500 0.5627(4) 0.0465(18) Uani 1 2 d S T P . .
H19A H 0.0829 0.7997 0.5409 0.056 Uiso 0.5 1 calc R U P A .
H19B H 0.0594 0.6804 0.5441 0.056 Uiso 0.5 1 calc R U P . .
C20 C -0.0331(5) 0.7776(7) 0.5398(5) 0.040(3) Uani 0.5 1 d . . P A -1
H20A H -0.0701 0.7408 0.5705 0.047 Uiso 0.5 1 calc R U P A -1
H20B H -0.0411 0.8528 0.5463 0.047 Uiso 0.5 1 calc R U P A -1
C21 C -0.0482(4) 0.7500 0.4644(4) 0.059(2) Uani 1 2 d S T P . .
H21A H -0.0090 0.7841 0.4348 0.071 Uiso 0.5 1 calc R U P A .
H21B H -0.0413 0.6744 0.4591 0.071 Uiso 0.5 1 calc R U P . .
C22 C -0.1247(5) 0.7778(9) 0.4357(5) 0.048(4) Uani 0.5 1 d . . P A -1
H22A H -0.1256 0.8536 0.4282 0.057 Uiso 0.5 1 calc R U P A -1
H22B H -0.1299 0.7449 0.3886 0.057 Uiso 0.5 1 calc R U P A -1
C23 C -0.1926(4) 0.7500 0.4777(5) 0.066(3) Uani 1 2 d S T P . .
H23A H -0.1901 0.6766 0.4906 0.099 Uiso 0.5 1 calc R U P A .
H23B H -0.2387 0.7627 0.4497 0.099 Uiso 0.5 1 calc R U P . .
H23C H -0.1941 0.7921 0.5208 0.099 Uiso 0.5 1 calc R U P . .
C13A C -0.0260(12) 0.578(2) 0.6649(12) 0.029(4) Uani 0.58(3) 1 d . U P B 1
C14A C -0.0238(7) 0.5073(14) 0.6138(11) 0.058(4) Uani 0.58(3) 1 d . U P B 1
H14A H 0.0243 0.4860 0.5957 0.070 Uiso 0.58(3) 1 calc R U P B 1
C15A C -0.0902(7) 0.4639(14) 0.5858(13) 0.071(6) Uani 0.58(3) 1 d . U P B 1
H15A H -0.0869 0.4172 0.5472 0.085 Uiso 0.58(3) 1 calc R U P B 1
C16A C -0.1611(11) 0.4885(14) 0.6141(12) 0.064(5) Uani 0.58(3) 1 d . U P B 1
H16A H -0.2069 0.4592 0.5961 0.076 Uiso 0.58(3) 1 calc R U P B 1
C17A C -0.1616(16) 0.559(3) 0.671(3) 0.056(6) Uani 0.58(3) 1 d . U P B 1
H17A H -0.2072 0.5691 0.6972 0.067 Uiso 0.58(3) 1 calc R U P B 1
C18A C -0.101(2) 0.610(3) 0.6879(18) 0.039(6) Uani 0.58(3) 1 d . U P B 1
H18A H -0.1062 0.6699 0.7163 0.046 Uiso 0.58(3) 1 calc R U P B 1
C13B C -0.0332(17) 0.570(3) 0.6826(13) 0.022(4) Uani 0.42(3) 1 d . U P B 2
C14B C -0.0254(9) 0.4720(15) 0.6500(13) 0.047(5) Uani 0.42(3) 1 d . U P B 2
H14B H 0.0235 0.4431 0.6414 0.056 Uiso 0.42(3) 1 calc R U P B 2
C15B C -0.0922(8) 0.4188(16) 0.6307(16) 0.062(7) Uani 0.42(3) 1 d . U P B 2
H15B H -0.0894 0.3532 0.6082 0.074 Uiso 0.42(3) 1 calc R U P B 2
C16B C -0.1621(14) 0.4638(19) 0.6451(16) 0.058(6) Uani 0.42(3) 1 d . U P B 2
H16B H -0.2066 0.4240 0.6361 0.070 Uiso 0.42(3) 1 calc R U P B 2
C17B C -0.171(2) 0.558(3) 0.671(3) 0.038(5) Uani 0.42(3) 1 d . U P B 2
H17B H -0.2187 0.5942 0.6691 0.046 Uiso 0.42(3) 1 calc R U P B 2
C18B C -0.099(2) 0.603(3) 0.702(2) 0.028(5) Uani 0.42(3) 1 d . U P B 2
H18B H -0.1020 0.6567 0.7370 0.033 Uiso 0.42(3) 1 calc R U P B 2
Cl1G Cl 0.07457(18) 0.7500 1.11370(17) 0.0934(9) Uiso 1 2 d S . P . .
C1G C 0.0264(11) 0.7500 1.1881(9) 0.143(6) Uiso 1 2 d S . P . .
Cl2G Cl 0.0529(3) 0.8145(4) 1.2569(3) 0.1247(18) Uiso 0.5 1 d . . 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
Ir1 C3 2.220(6) . ?
Ir1 C1 2.236(5) . ?
Ir1 C1 2.236(5) 8_575 ?
Ir1 C2 2.248(5) . ?
Ir1 C2 2.248(5) 8_575 ?
Ir1 P1 2.2924(12) 8_575 ?
Ir1 P1 2.2924(12) . ?
Ir1 Cl1 2.3888(15) . ?
P1 N1 1.685(4) . ?
P1 C13A 1.80(3) . ?
P1 C7 1.810(4) . ?
P1 C13B 1.87(3) . ?
P1 P1 2.609(2) 8_575 ?
P3 F4 1.579(4) . ?
P3 F4 1.579(4) 8_575 ?
P3 F1 1.579(6) . ?
P3 F3 1.584(4) 8_575 ?
P3 F3 1.584(4) . ?
P3 F2 1.594(6) . ?
N1 C19 1.513(9) . ?
N1 P1 1.685(4) 8_575 ?
C1 C2 1.417(6) . ?
C1 C1 1.457(10) 8_575 ?
C1 C4 1.499(7) . ?
C2 C3 1.433(6) . ?
C2 C5 1.505(7) . ?
C3 C2 1.433(6) 8_575 ?
C3 C6 1.513(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.380(6) . ?
C7 C8 1.390(7) . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C19 C20 1.510(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.492(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.490(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.475(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13A C14A 1.33(3) . ?
C13A C18A 1.45(4) . ?
C14A C15A 1.396(16) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.39(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.41(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.28(4) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C13B C18B 1.29(6) . ?
C13B C14B 1.41(3) . ?
C14B C15B 1.41(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.38(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.32(5) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.52(5) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
Cl1G C1G 1.640(17) . ?
C1G Cl2G 1.613(14) 8_575 ?
C1G Cl2G 1.613(14) . ?
Cl2G Cl2G 1.668(11) 8_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Ir1 C1 62.5(2) . . ?
C3 Ir1 C1 62.54(19) . 8_575 ?
C1 Ir1 C1 38.0(3) . 8_575 ?
C3 Ir1 C2 37.41(15) . . ?
C1 Ir1 C2 36.86(16) . . ?
C1 Ir1 C2 62.32(17) 8_575 . ?
C3 Ir1 C2 37.41(15) . 8_575 ?
C1 Ir1 C2 62.32(18) . 8_575 ?
C1 Ir1 C2 36.86(16) 8_575 8_575 ?
C2 Ir1 C2 62.0(3) . 8_575 ?
C3 Ir1 P1 116.88(13) . 8_575 ?
C1 Ir1 P1 126.15(13) . 8_575 ?
C1 Ir1 P1 163.89(13) 8_575 8_575 ?
C2 Ir1 P1 106.70(13) . 8_575 ?
C2 Ir1 P1 150.88(13) 8_575 8_575 ?
C3 Ir1 P1 116.88(13) . . ?
C1 Ir1 P1 163.89(13) . . ?
C1 Ir1 P1 126.15(13) 8_575 . ?
C2 Ir1 P1 150.88(13) . . ?
C2 Ir1 P1 106.70(13) 8_575 . ?
P1 Ir1 P1 69.38(6) 8_575 . ?
C3 Ir1 Cl1 152.03(18) . . ?
C1 Ir1 Cl1 91.15(13) . . ?
C1 Ir1 Cl1 91.15(13) 8_575 . ?
C2 Ir1 Cl1 123.39(13) . . ?
C2 Ir1 Cl1 123.39(13) 8_575 . ?
P1 Ir1 Cl1 85.57(5) 8_575 . ?
P1 Ir1 Cl1 85.57(4) . . ?
N1 P1 C13A 102.8(8) . . ?
N1 P1 C7 109.5(2) . . ?
C13A P1 C7 102.9(8) . . ?
N1 P1 C13B 111.8(10) . . ?
C7 P1 C13B 105.2(10) . . ?
N1 P1 Ir1 94.35(16) . . ?
C13A P1 Ir1 127.1(7) . . ?
C7 P1 Ir1 117.75(16) . . ?
C13B P1 Ir1 117.8(8) . . ?
N1 P1 P1 39.28(15) . 8_575 ?
C13A P1 P1 121.0(8) . 8_575 ?
C7 P1 P1 128.34(14) . 8_575 ?
C13B P1 P1 123.3(11) . 8_575 ?
Ir1 P1 P1 55.31(3) . 8_575 ?
F4 P3 F4 90.2(4) . 8_575 ?
F4 P3 F1 90.8(3) . . ?
F4 P3 F1 90.8(3) 8_575 . ?
F4 P3 F3 178.7(3) . 8_575 ?
F4 P3 F3 90.4(3) 8_575 8_575 ?
F1 P3 F3 90.3(2) . 8_575 ?
F4 P3 F3 90.4(3) . . ?
F4 P3 F3 178.7(3) 8_575 . ?
F1 P3 F3 90.3(2) . . ?
F3 P3 F3 88.9(4) 8_575 . ?
F4 P3 F2 89.2(3) . . ?
F4 P3 F2 89.2(3) 8_575 . ?
F1 P3 F2 180.0(4) . . ?
F3 P3 F2 89.7(3) 8_575 . ?
F3 P3 F2 89.7(3) . . ?
C19 N1 P1 128.00(17) . . ?
C19 N1 P1 128.00(17) . 8_575 ?
P1 N1 P1 101.5(3) . 8_575 ?
C2 C1 C1 107.6(3) . 8_575 ?
C2 C1 C4 127.0(5) . . ?
C1 C1 C4 125.3(3) 8_575 . ?
C2 C1 Ir1 72.0(3) . . ?
C1 C1 Ir1 70.99(12) 8_575 . ?
C4 C1 Ir1 125.0(4) . . ?
C1 C2 C3 108.5(4) . . ?
C1 C2 C5 125.8(5) . . ?
C3 C2 C5 125.6(4) . . ?
C1 C2 Ir1 71.1(3) . . ?
C3 C2 Ir1 70.2(3) . . ?
C5 C2 Ir1 127.9(4) . . ?
C2 C3 C2 107.7(6) 8_575 . ?
C2 C3 C6 124.8(3) 8_575 . ?
C2 C3 C6 124.8(3) . . ?
C2 C3 Ir1 72.3(3) 8_575 . ?
C2 C3 Ir1 72.3(3) . . ?
C6 C3 Ir1 135.5(5) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 119.1(4) . . ?
C12 C7 P1 123.2(4) . . ?
C8 C7 P1 117.7(4) . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C20 C19 N1 114.8(6) . . ?
C20 C19 H19A 108.6 . . ?
N1 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
N1 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 112.4(7) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 116.7(7) . . ?
C22 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C21 118.0(8) . . ?
C23 C22 H22A 107.8 . . ?
C21 C22 H22A 107.8 . . ?
C23 C22 H22B 107.8 . . ?
C21 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14A C13A C18A 116(2) . . ?
C14A C13A P1 125.8(14) . . ?
C18A C13A P1 117.4(19) . . ?
C13A C14A C15A 121.8(14) . . ?
C13A C14A H14A 119.1 . . ?
C15A C14A H14A 119.1 . . ?
C16A C15A C14A 120.5(13) . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A H15A 119.7 . . ?
C15A C16A C17A 116.6(18) . . ?
C15A C16A H16A 121.7 . . ?
C17A C16A H16A 121.7 . . ?
C18A C17A C16A 121(3) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C17A C18A C13A 122(3) . . ?
C17A C18A H18A 119.1 . . ?
C13A C18A H18A 119.1 . . ?
C18B C13B C14B 121(3) . . ?
C18B C13B P1 120(3) . . ?
C14B C13B P1 118.8(19) . . ?
C15B C14B C13B 118.1(17) . . ?
C15B C14B H14B 121.0 . . ?
C13B C14B H14B 121.0 . . ?
C16B C15B C14B 118.7(15) . . ?
C16B C15B H15B 120.6 . . ?
C14B C15B H15B 120.6 . . ?
C17B C16B C15B 125(2) . . ?
C17B C16B H16B 117.7 . . ?
C15B C16B H16B 117.7 . . ?
C16B C17B C18B 113(4) . . ?
C16B C17B H17B 123.4 . . ?
C18B C17B H17B 123.4 . . ?
C13B C18B C17B 120(4) . . ?
C13B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
Cl2G C1G Cl2G 62.3(8) 8_575 . ?
Cl2G C1G Cl1G 122.9(10) 8_575 . ?
Cl2G C1G Cl1G 122.9(10) . . ?
C1G Cl2G Cl2G 58.9(4) . 8_575 ?

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
C13A P1 N1 C19 -39.0(9) . . . . ?
C7 P1 N1 C19 69.9(6) . . . . ?
C13B P1 N1 C19 -46.3(11) . . . . ?
Ir1 P1 N1 C19 -168.7(5) . . . . ?
P1 P1 N1 C19 -162.8(7) 8_575 . . . ?
C13A P1 N1 P1 123.8(7) . . . 8_575 ?
C7 P1 N1 P1 -127.3(2) . . . 8_575 ?
C13B P1 N1 P1 116.5(9) . . . 8_575 ?
Ir1 P1 N1 P1 -5.9(2) . . . 8_575 ?
C1 C1 C2 C3 -1.8(4) 8_575 . . . ?
C4 C1 C2 C3 -178.6(5) . . . . ?
Ir1 C1 C2 C3 60.6(4) . . . . ?
C1 C1 C2 C5 173.9(4) 8_575 . . . ?
C4 C1 C2 C5 -2.9(8) . . . . ?
Ir1 C1 C2 C5 -123.6(5) . . . . ?
C1 C1 C2 Ir1 -62.46(13) 8_575 . . . ?
C4 C1 C2 Ir1 120.8(5) . . . . ?
C1 C2 C3 C2 3.0(7) . . . 8_575 ?
C5 C2 C3 C2 -172.8(3) . . . 8_575 ?
Ir1 C2 C3 C2 64.1(4) . . . 8_575 ?
C1 C2 C3 C6 165.2(6) . . . . ?
C5 C2 C3 C6 -10.6(10) . . . . ?
Ir1 C2 C3 C6 -133.6(7) . . . . ?
C1 C2 C3 Ir1 -61.2(3) . . . . ?
C5 C2 C3 Ir1 123.1(5) . . . . ?
N1 P1 C7 C12 -2.2(5) . . . . ?
C13A P1 C7 C12 106.5(8) . . . . ?
C13B P1 C7 C12 118.0(9) . . . . ?
Ir1 P1 C7 C12 -108.3(4) . . . . ?
P1 P1 C7 C12 -42.2(5) 8_575 . . . ?
N1 P1 C7 C8 175.0(4) . . . . ?
C13A P1 C7 C8 -76.2(8) . . . . ?
C13B P1 C7 C8 -64.7(9) . . . . ?
Ir1 P1 C7 C8 68.9(4) . . . . ?
P1 P1 C7 C8 135.1(3) 8_575 . . . ?
C12 C7 C8 C9 -0.8(7) . . . . ?
P1 C7 C8 C9 -178.1(4) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 C7 -1.2(8) . . . . ?
C8 C7 C12 C11 1.5(7) . . . . ?
P1 C7 C12 C11 178.7(4) . . . . ?
P1 N1 C19 C20 94.3(5) . . . . ?
P1 N1 C19 C20 -64.1(6) 8_575 . . . ?
N1 C19 C20 C21 -165.0(4) . . . . ?
C19 C20 C21 C22 -177.7(6) . . . . ?
C20 C21 C22 C23 -48.3(10) . . . . ?
N1 P1 C13A C14A 86(2) . . . . ?
C7 P1 C13A C14A -28(2) . . . . ?
Ir1 P1 C13A C14A -168.7(15) . . . . ?
P1 P1 C13A C14A 123.5(19) 8_575 . . . ?
N1 P1 C13A C18A -84(2) . . . . ?
C7 P1 C13A C18A 161.9(19) . . . . ?
Ir1 P1 C13A C18A 21(2) . . . . ?
P1 P1 C13A C18A -47(2) 8_575 . . . ?
C18A C13A C14A C15A -3(3) . . . . ?
P1 C13A C14A C15A -172.7(14) . . . . ?
C13A C14A C15A C16A -4(2) . . . . ?
C14A C15A C16A C17A 1(3) . . . . ?
C15A C16A C17A C18A 11(5) . . . . ?
C16A C17A C18A C13A -18(6) . . . . ?
C14A C13A C18A C17A 14(5) . . . . ?
P1 C13A C18A C17A -175(3) . . . . ?
N1 P1 C13B C18B -74(3) . . . . ?
C7 P1 C13B C18B 167(3) . . . . ?
Ir1 P1 C13B C18B 33(3) . . . . ?
P1 P1 C13B C18B -32(3) 8_575 . . . ?
N1 P1 C13B C14B 107(2) . . . . ?
C7 P1 C13B C14B -12(2) . . . . ?
Ir1 P1 C13B C14B -145.7(16) . . . . ?
P1 P1 C13B C14B 149.4(17) 8_575 . . . ?
C18B C13B C14B C15B 9(4) . . . . ?
P1 C13B C14B C15B -172.3(15) . . . . ?
C13B C14B C15B C16B -1(3) . . . . ?
C14B C15B C16B C17B 6(4) . . . . ?
C15B C16B C17B C18B -16(6) . . . . ?
C14B C13B C18B C17B -20(6) . . . . ?
P1 C13B C18B C17B 161(3) . . . . ?
C16B C17B C18B C13B 24(6) . . . . ?
Cl1G C1G Cl2G Cl2G -113.0(11) . . . 8_575 ?

_refine_diff_density_max         2.068
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.119


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, Diethylether'
