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

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

data_dsjl75_0m
_database_code_depnum_ccdc_archive 'CCDC 1485351'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C30 H44 O P2 Rh '
_chemical_formula_sum            'C62 H56 B F24 O P2 Rh'
_chemical_formula_weight         1448.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   12.5448(4)
_cell_length_b                   13.0536(3)
_cell_length_c                   21.3007(6)
_cell_angle_alpha                76.054(2)
_cell_angle_beta                 89.231(2)
_cell_angle_gamma                88.112(2)
_cell_volume                     3383.38(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      72.49

_exptl_crystal_description       plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    3.427
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5631
_exptl_absorpt_correction_T_max  0.7823
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32622
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_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         2.137
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 1.007
_diffrn_measured_fraction_theta_full 1.007
_diffrn_reflns_Laue_measured_fraction_max 1.007
_diffrn_reflns_Laue_measured_fraction_full 1.007
_diffrn_reflns_point_group_measured_fraction_max 1.007
_diffrn_reflns_point_group_measured_fraction_full 1.007
_reflns_number_total             11734
_reflns_number_gt                9735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  5.2.8'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1267P)²+56.0521P] 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         11734
_refine_ls_number_parameters     980
_refine_ls_number_restraints     481
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1175
_refine_ls_wR_factor_ref         0.3316
_refine_ls_wR_factor_gt          0.3230
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.018
_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
B1 B 0.2221(8) 0.2029(8) 0.2281(5) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.7008(8) 0.6126(8) 0.2725(5) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.6608(8) 0.5449(8) 0.2310(5) 0.037(2) Uani 1 1 d . . . . .
C3 C 0.7094(8) 0.5565(8) 0.1695(5) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.6788(9) 0.4936(9) 0.1292(5) 0.045(2) Uani 1 1 d . . . . .
H4 H 0.7134 0.4989 0.0897 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5980(9) 0.4235(10) 0.1470(6) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.5799 0.3798 0.1204 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5437(10) 0.4180(10) 0.2047(6) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.4850 0.3753 0.2149 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5758(8) 0.4755(9) 0.2474(6) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.5412 0.4684 0.2870 0.054 Uiso 1 1 calc R U . . .
C8 C 0.9374(8) 0.5971(8) 0.1436(6) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.9589(12) 0.5294(13) 0.2112(8) 0.086(5) Uani 1 1 d . . . . .
H9A H 0.8981 0.4874 0.2262 0.129 Uiso 1 1 calc R U . . .
H9B H 0.9718 0.5742 0.2399 0.129 Uiso 1 1 calc R U . . .
H9C H 1.0203 0.4840 0.2102 0.129 Uiso 1 1 calc R U . . .
C10 C 1.0217(10) 0.6806(11) 0.1265(9) 0.073(4) Uani 1 1 d . . . . .
H10A H 1.0869 0.6492 0.1149 0.109 Uiso 1 1 calc R U . . .
H10B H 1.0338 0.7093 0.1632 0.109 Uiso 1 1 calc R U . . .
H10C H 0.9975 0.7360 0.0908 0.109 Uiso 1 1 calc R U . . .
C11 C 0.9427(12) 0.5251(13) 0.0970(9) 0.083(5) Uani 1 1 d . . . . .
H11A H 0.9447 0.5672 0.0533 0.125 Uiso 1 1 calc R U . . .
H11B H 0.8809 0.4822 0.1030 0.125 Uiso 1 1 calc R U . . .
H11C H 1.0059 0.4805 0.1053 0.125 Uiso 1 1 calc R U . . .
C12 C 0.7566(10) 0.7540(9) 0.0702(6) 0.053(3) Uani 1 1 d . . . . .
C13 C 0.6378(13) 0.7796(14) 0.0826(7) 0.082(5) Uani 1 1 d . . . . .
H13A H 0.6101 0.8314 0.0460 0.123 Uiso 1 1 calc R U . . .
H13B H 0.6319 0.8068 0.1205 0.123 Uiso 1 1 calc R U . . .
H13C H 0.5978 0.7164 0.0888 0.123 Uiso 1 1 calc R U . . .
C14 C 0.7637(18) 0.7121(14) 0.0134(7) 0.102(7) Uani 1 1 d . . . . .
H14A H 0.7056 0.6660 0.0134 0.153 Uiso 1 1 calc R U . . .
H14B H 0.8301 0.6733 0.0137 0.153 Uiso 1 1 calc R U . . .
H14C H 0.7602 0.7692 -0.0246 0.153 Uiso 1 1 calc R U . . .
C15 C 0.8155(16) 0.8584(13) 0.0597(10) 0.109(7) Uani 1 1 d . . . . .
H15A H 0.8009 0.9010 0.0171 0.163 Uiso 1 1 calc R U . . .
H15B H 0.8909 0.8437 0.0643 0.163 Uiso 1 1 calc R U . . .
H15C H 0.7915 0.8957 0.0913 0.163 Uiso 1 1 calc R U . . .
C16 C 0.6820(8) 0.5759(8) 0.3414(5) 0.040(2) Uani 1 1 d . . . . .
C17 C 0.6782(10) 0.6578(10) 0.3763(6) 0.056(3) Uani 1 1 d . . . . .
C18 C 0.6501(12) 0.6295(13) 0.4414(6) 0.068(4) Uani 1 1 d . . . . .
H18 H 0.6393 0.6826 0.4634 0.082 Uiso 1 1 calc R U . . .
C19 C 0.6373(14) 0.5245(14) 0.4751(7) 0.079(4) Uani 1 1 d . . . . .
H19 H 0.6199 0.5081 0.5189 0.095 Uiso 1 1 calc R U . . .
C20 C 0.6513(12) 0.4439(13) 0.4415(6) 0.068(4) Uani 1 1 d . . . . .
H20 H 0.6475 0.3733 0.4635 0.082 Uiso 1 1 calc R U . . .
C21 C 0.6709(9) 0.4714(10) 0.3752(6) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.6767 0.4184 0.3529 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5851(16) 0.8655(17) 0.3146(9) 0.101(7) Uani 1 1 d . . . . .
C26 C 0.8152(14) 0.8360(12) 0.3785(7) 0.088(5) Uani 1 1 d D . . . .
C31 C 0.2496(7) 0.3292(7) 0.2092(5) 0.0317(19) Uani 1 1 d . . . . .
C32 C 0.2719(7) 0.3858(7) 0.1478(5) 0.035(2) Uani 1 1 d . . . . .
H32 H 0.2720 0.3508 0.1146 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2947(9) 0.4931(8) 0.1322(5) 0.042(2) Uani 1 1 d . . . . .
C34 C 0.3179(14) 0.5483(10) 0.0645(6) 0.067(4) Uani 1 1 d . . . . .
C35 C 0.2948(9) 0.5490(8) 0.1804(6) 0.047(3) Uani 1 1 d . . . . .
H35 H 0.3113 0.6201 0.1710 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2692(8) 0.4943(8) 0.2428(5) 0.040(2) Uani 1 1 d . . . . .
C37 C 0.2685(9) 0.5515(9) 0.2956(5) 0.061(3) Uani 1 1 d D . . . .
C38 C 0.2458(7) 0.3884(8) 0.2574(5) 0.036(2) Uani 1 1 d . . . . .
H38 H 0.2272 0.3551 0.2996 0.044 Uiso 1 1 calc R U . . .
C39 C 0.2609(8) 0.1454(8) 0.3015(5) 0.036(2) Uani 1 1 d . . . . .
C40 C 0.3527(8) 0.1773(8) 0.3268(5) 0.037(2) Uani 1 1 d . . . . .
H40 H 0.3911 0.2321 0.3014 0.045 Uiso 1 1 calc R U . . .
C41 C 0.3880(8) 0.1303(8) 0.3877(5) 0.042(2) Uani 1 1 d . . . . .
C42 C 0.4827(9) 0.1723(8) 0.4138(4) 0.053(3) Uani 1 1 d D . . . .
C43 C 0.3359(9) 0.0460(9) 0.4261(5) 0.047(3) Uani 1 1 d . . . . .
H43 H 0.3596 0.0151 0.4678 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2490(10) 0.0090(9) 0.4016(5) 0.051(3) Uani 1 1 d . . . . .
C45 C 0.1924(13) -0.0839(14) 0.4415(7) 0.079(5) Uani 1 1 d . . . . .
C46 C 0.2111(9) 0.0584(9) 0.3402(5) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.1512 0.0327 0.3246 0.056 Uiso 1 1 calc R U . . .
C47 C 0.2849(7) 0.1381(7) 0.1814(4) 0.0307(19) Uani 1 1 d . . . . .
C48 C 0.2409(8) 0.0445(7) 0.1694(5) 0.038(2) Uani 1 1 d . . . . .
H48 H 0.1743 0.0232 0.1864 0.045 Uiso 1 1 calc R U . . .
C49 C 0.2966(9) -0.0153(8) 0.1325(6) 0.046(2) Uani 1 1 d . . . . .
C51 C 0.3955(10) 0.0125(8) 0.1073(6) 0.050(3) Uani 1 1 d . . . . .
H51 H 0.4316 -0.0275 0.0826 0.060 Uiso 1 1 calc R U . . .
C52 C 0.4403(8) 0.1005(8) 0.1191(5) 0.039(2) Uani 1 1 d . . . . .
C53 C 0.5490(9) 0.1327(10) 0.0926(7) 0.056(3) Uani 1 1 d . . . . .
C54 C 0.3859(7) 0.1615(7) 0.1559(5) 0.034(2) Uani 1 1 d . . . . .
H54 H 0.4190 0.2200 0.1636 0.041 Uiso 1 1 calc R U . . .
C55 C 0.0922(7) 0.2026(7) 0.2192(5) 0.036(2) Uani 1 1 d . . . . .
C56 C 0.0217(8) 0.2122(8) 0.2690(6) 0.044(2) Uani 1 1 d . . . . .
H56 H 0.0491 0.2134 0.3092 0.053 Uiso 1 1 calc R U . . .
C57 C -0.0897(9) 0.2201(8) 0.2599(7) 0.053(3) Uani 1 1 d . . . . .
C59 C -0.1323(9) 0.2166(10) 0.2016(8) 0.065(4) Uani 1 1 d . . . . .
H59 H -0.2058 0.2192 0.1960 0.078 Uiso 1 1 calc R U . . .
C60 C -0.0646(9) 0.2094(10) 0.1516(7) 0.059(3) Uani 1 1 d . . . . .
C62 C 0.0453(8) 0.2026(9) 0.1602(5) 0.043(2) Uani 1 1 d . . . . .
H62 H 0.0891 0.1979 0.1253 0.052 Uiso 1 1 calc R U . . .
P1 P 0.8039(2) 0.66352(19) 0.14944(12) 0.0373(6) Uani 1 1 d . . . . .
P2 P 0.7122(3) 0.7853(3) 0.32841(16) 0.0583(8) Uani 1 1 d . . . . .
Rh1 Rh 0.77737(7) 0.74052(6) 0.23561(4) 0.0450(3) Uani 1 1 d . . . . .
F1 F 0.2366(9) 0.5479(9) 0.0252(4) 0.102(3) Uani 1 1 d . . . . .
F2 F 0.3925(7) 0.4970(7) 0.0373(4) 0.083(3) Uani 1 1 d . . . . .
F3 F 0.3448(16) 0.6436(8) 0.0572(5) 0.175(8) Uani 1 1 d . . . . .
F4A F 0.1780(14) 0.6050(16) 0.2973(9) 0.099(4) Uani 0.582(13) 1 d D U P A 1
F5A F 0.3382(16) 0.6283(14) 0.2844(9) 0.093(4) Uani 0.582(13) 1 d D U P A 1
F6A F 0.299(2) 0.4920(14) 0.3517(7) 0.098(4) Uani 0.582(13) 1 d D U P A 1
F5B F 0.268(3) 0.6548(12) 0.2792(12) 0.099(5) Uani 0.418(13) 1 d D U P A 2
F4B F 0.1869(19) 0.526(2) 0.3366(11) 0.098(4) Uani 0.418(13) 1 d D U P A 2
F6B F 0.350(2) 0.521(2) 0.3361(12) 0.093(5) Uani 0.418(13) 1 d D U P A 2
F7A F 0.4550(12) 0.2617(12) 0.4323(9) 0.079(3) Uani 0.512(11) 1 d D U P B 1
F9A F 0.5546(13) 0.2079(18) 0.3687(8) 0.082(4) Uani 0.512(11) 1 d D U P B 1
F8A F 0.5191(15) 0.1084(15) 0.4681(8) 0.088(4) Uani 0.512(11) 1 d D U P B 1
F7B F 0.4815(15) 0.1689(18) 0.4768(7) 0.082(3) Uani 0.488(11) 1 d D U P B 2
F8B F 0.5698(11) 0.1053(14) 0.4178(10) 0.082(3) Uani 0.488(11) 1 d D U P B 2
F9B F 0.5248(16) 0.2585(15) 0.3758(10) 0.084(4) Uani 0.488(11) 1 d D U P B 2
F10 F 0.0981(10) -0.0587(10) 0.4577(7) 0.141(5) Uani 1 1 d . . . . .
F11 F 0.1696(14) -0.1527(10) 0.4088(7) 0.157(6) Uani 1 1 d . . . . .
F12 F 0.2403(11) -0.1298(13) 0.4925(7) 0.188(9) Uani 1 1 d . . . . .
F13 F 0.5465(8) 0.2278(8) 0.0533(5) 0.099(3) Uani 1 1 d . U . . .
F14 F 0.6120(8) 0.1547(9) 0.1377(5) 0.104(3) Uani 1 1 d . U . . .
F15 F 0.5949(10) 0.0687(10) 0.0650(7) 0.137(4) Uani 1 1 d . U . . .
F23A F -0.164(2) 0.259(2) 0.0566(15) 0.112(5) Uani 0.373(12) 1 d D U P C 1
F22A F -0.0421(18) 0.160(2) 0.0498(11) 0.088(5) Uani 0.373(12) 1 d D U P C 1
F24A F -0.1727(19) 0.106(2) 0.0994(13) 0.093(5) Uani 0.373(12) 1 d D U P C 1
C61A C -0.106(3) 0.184(2) 0.094(3) 0.096(5) Uani 0.373(12) 1 d D U P C 1
F24B F -0.1093(14) 0.1286(13) 0.0745(9) 0.122(5) Uani 0.627(12) 1 d D U P C 2
F22B F -0.0618(10) 0.2841(12) 0.0382(6) 0.091(4) Uani 0.627(12) 1 d D U P C 2
F23B F -0.2111(10) 0.2550(12) 0.0824(8) 0.093(4) Uani 0.627(12) 1 d D U P C 2
C61B C -0.1102(16) 0.2222(12) 0.0879(18) 0.093(4) Uani 0.627(12) 1 d D U P C 2
C50 C 0.2447(11) -0.1097(10) 0.1203(6) 0.079(5) Uani 1 1 d D . . . .
F17A F 0.3013(17) -0.1636(15) 0.0859(12) 0.117(5) Uani 0.668(16) 1 d D U P D 1
F16A F 0.1504(13) -0.0864(9) 0.0897(8) 0.096(5) Uani 0.668(16) 1 d D U P D 1
F18A F 0.217(2) -0.1831(14) 0.1719(11) 0.100(6) Uani 0.668(16) 1 d D U P D 1
F16B F 0.244(4) -0.113(2) 0.0588(10) 0.105(6) Uani 0.332(16) 1 d D U P D 2
F18B F 0.197(5) -0.158(3) 0.1750(17) 0.094(6) Uani 0.332(16) 1 d D U P D 2
F17B F 0.323(2) -0.1864(18) 0.132(2) 0.102(5) Uani 0.332(16) 1 d D U P D 2
C24 C 0.610(3) 0.9794(19) 0.2764(13) 0.159(12) Uani 1 1 d . . . E 1
H24A H 0.5475 1.0118 0.2535 0.238 Uiso 1 1 calc R U . E 1
H24B H 0.6669 0.9768 0.2462 0.238 Uiso 1 1 calc R U . E 1
H24C H 0.6310 1.0199 0.3060 0.238 Uiso 1 1 calc R U . E 1
C25 C 0.521(2) 0.862(2) 0.3767(11) 0.166(14) Uani 1 1 d . . . F 1
H25A H 0.5672 0.8768 0.4089 0.249 Uiso 1 1 calc R U . F 1
H25B H 0.4930 0.7928 0.3922 0.249 Uiso 1 1 calc R U . F 1
H25C H 0.4639 0.9135 0.3680 0.249 Uiso 1 1 calc R U . F 1
C23 C 0.5182(16) 0.820(2) 0.2706(12) 0.136(10) Uani 1 1 d . . . G 1
H23A H 0.5103 0.7457 0.2889 0.204 Uiso 1 1 calc R U . G 1
H23B H 0.5525 0.8299 0.2291 0.204 Uiso 1 1 calc R U . G 1
H23C H 0.4492 0.8548 0.2656 0.204 Uiso 1 1 calc R U . G 1
C29A C 0.876(3) 0.928(2) 0.3343(14) 0.103(8) Uani 0.63(4) 1 d D U P H 1
H29A H 0.9343 0.9456 0.3576 0.155 Uiso 0.63(4) 1 calc R U P H 1
H29B H 0.8280 0.9880 0.3213 0.155 Uiso 0.63(4) 1 calc R U P H 1
H29C H 0.9018 0.9062 0.2968 0.155 Uiso 0.63(4) 1 calc R U P H 1
C28A C 0.902(4) 0.747(4) 0.386(2) 0.107(8) Uani 0.63(4) 1 d D U P H 1
H28A H 0.9034 0.7196 0.3483 0.160 Uiso 0.63(4) 1 calc R U P H 1
H28B H 0.8861 0.6919 0.4234 0.160 Uiso 0.63(4) 1 calc R U P H 1
H28C H 0.9702 0.7753 0.3914 0.160 Uiso 0.63(4) 1 calc R U P H 1
C27A C 0.764(3) 0.878(3) 0.4341(16) 0.101(7) Uani 0.63(4) 1 d D U P H 1
H27A H 0.7167 0.8267 0.4585 0.152 Uiso 0.63(4) 1 calc R U P H 1
H27B H 0.7247 0.9427 0.4165 0.152 Uiso 0.63(4) 1 calc R U P H 1
H27C H 0.8190 0.8908 0.4620 0.152 Uiso 0.63(4) 1 calc R U P H 1
C27B C 0.791(5) 0.815(6) 0.4517(12) 0.103(7) Uani 0.37(4) 1 d D U P H 2
H27D H 0.8006 0.7413 0.4714 0.155 Uiso 0.37(4) 1 calc R U P H 2
H27E H 0.7182 0.8368 0.4580 0.155 Uiso 0.37(4) 1 calc R U P H 2
H27F H 0.8379 0.8548 0.4713 0.155 Uiso 0.37(4) 1 calc R U P H 2
C28B C 0.899(7) 0.747(6) 0.404(4) 0.103(7) Uani 0.37(4) 1 d D U P H 2
H28D H 0.9310 0.7243 0.3681 0.155 Uiso 0.37(4) 1 calc R U P H 2
H28E H 0.8643 0.6880 0.4319 0.155 Uiso 0.37(4) 1 calc R U P H 2
H28F H 0.9525 0.7718 0.4276 0.155 Uiso 0.37(4) 1 calc R U P H 2
C29B C 0.819(6) 0.9561(18) 0.349(3) 0.104(7) Uani 0.37(4) 1 d D U P H 2
H29D H 0.8728 0.9856 0.3708 0.156 Uiso 0.37(4) 1 calc R U P H 2
H29E H 0.7511 0.9887 0.3543 0.156 Uiso 0.37(4) 1 calc R U P H 2
H29F H 0.8366 0.9688 0.3039 0.156 Uiso 0.37(4) 1 calc R U P H 2
F20 F -0.1355(13) 0.1729(11) 0.3694(6) 0.152(6) Uani 1 1 d . . . . .
F21 F -0.2576(9) 0.2215(17) 0.3064(8) 0.190(8) Uani 1 1 d . . . . .
C58 C -0.1574(13) 0.2346(12) 0.3152(11) 0.099(7) Uani 1 1 d . . . . .
F19 F -0.1509(15) 0.3277(10) 0.3260(10) 0.214(11) Uani 1 1 d . . . . .
O1 O 0.9518(15) 0.9050(14) 0.1944(9) 0.150(6) Uani 1 1 d . U . . .
C30 C 0.8848(16) 0.8461(15) 0.2088(9) 0.091(5) Uani 1 1 d . U . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 0.500 0.500 275 42 ' '
2 0.100 0.842 0.292 10 1 ' '
3 0.900 0.158 0.708 10 1 ' '
_platon_squeeze_details          
;
;


_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
B1 C47 1.633(13) . ?
B1 C39 1.637(14) . ?
B1 C55 1.643(14) . ?
B1 C31 1.647(14) . ?
C1 C16 1.449(15) . ?
C1 C2 1.495(14) . ?
C1 Rh1 1.944(10) . ?
C2 C7 1.407(14) . ?
C2 C3 1.414(14) . ?
C3 C4 1.387(14) . ?
C3 P1 1.830(10) . ?
C4 C5 1.376(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(16) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C10 1.520(15) . ?
C8 C9 1.519(19) . ?
C8 C11 1.522(18) . ?
C8 P1 1.877(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.44(2) . ?
C12 C15 1.540(19) . ?
C12 C13 1.550(19) . ?
C12 P1 1.902(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.391(16) . ?
C16 C17 1.441(15) . ?
C17 C18 1.390(18) . ?
C17 P2 1.792(14) . ?
C18 C19 1.40(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.41(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(18) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.50(3) . ?
C22 C25 1.53(3) . ?
C22 C24 1.55(3) . ?
C22 P2 1.866(16) . ?
C26 C28A 1.544(15) . ?
C26 C28B 1.544(15) . ?
C26 C29B 1.544(15) . ?
C26 C29A 1.544(15) . ?
C26 C27A 1.545(15) . ?
C26 C27B 1.546(15) . ?
C26 P2 1.918(16) . ?
C31 C32 1.368(14) . ?
C31 C38 1.425(13) . ?
C32 C33 1.398(14) . ?
C32 H32 0.9300 . ?
C33 C35 1.396(15) . ?
C33 C34 1.477(16) . ?
C34 F3 1.273(15) . ?
C34 F1 1.329(18) . ?
C34 F2 1.338(17) . ?
C35 C36 1.389(16) . ?
C35 H35 0.9300 . ?
C36 C38 1.382(14) . ?
C36 C37 1.492(15) . ?
C37 F5B 1.308(15) . ?
C37 F6A 1.313(14) . ?
C37 F4A 1.318(13) . ?
C37 F5A 1.327(13) . ?
C37 F6B 1.331(15) . ?
C37 F4B 1.335(15) . ?
C38 H38 0.9300 . ?
C39 C46 1.392(15) . ?
C39 C40 1.395(14) . ?
C40 C41 1.367(14) . ?
C40 H40 0.9300 . ?
C41 C43 1.381(15) . ?
C41 C42 1.494(16) . ?
C42 F9A 1.320(14) . ?
C42 F8A 1.328(13) . ?
C42 F7B 1.331(14) . ?
C42 F9B 1.337(14) . ?
C42 F7A 1.353(13) . ?
C42 F8B 1.367(13) . ?
C43 C44 1.366(17) . ?
C43 H43 0.9300 . ?
C44 C46 1.395(15) . ?
C44 C45 1.497(17) . ?
C45 F12 1.256(17) . ?
C45 F10 1.28(2) . ?
C45 F11 1.30(2) . ?
C46 H46 0.9300 . ?
C47 C54 1.386(13) . ?
C47 C48 1.436(13) . ?
C48 C49 1.398(15) . ?
C48 H48 0.9300 . ?
C49 C51 1.371(16) . ?
C49 C50 1.490(17) . ?
C51 C52 1.373(16) . ?
C51 H51 0.9300 . ?
C52 C54 1.403(14) . ?
C52 C53 1.502(15) . ?
C53 F15 1.253(15) . ?
C53 F13 1.320(16) . ?
C53 F14 1.341(17) . ?
C54 H54 0.9300 . ?
C55 C62 1.395(15) . ?
C55 C56 1.398(14) . ?
C56 C57 1.411(16) . ?
C56 H56 0.9300 . ?
C57 C59 1.37(2) . ?
C57 C58 1.49(2) . ?
C59 C60 1.37(2) . ?
C59 H59 0.9300 . ?
C60 C62 1.390(15) . ?
C60 C61B 1.45(4) . ?
C60 C61A 1.46(8) . ?
C62 H62 0.9300 . ?
P1 Rh1 2.311(3) . ?
P2 Rh1 2.324(3) . ?
Rh1 C30 1.940(19) . ?
F23A C61A 1.31(4) . ?
F22A C61A 1.31(4) . ?
F24A C61A 1.31(4) . ?
F24B C61B 1.32(2) . ?
F22B C61B 1.32(2) . ?
F23B C61B 1.32(2) . ?
C50 F16B 1.321(16) . ?
C50 F17A 1.319(13) . ?
C50 F18A 1.323(14) . ?
C50 F18B 1.329(16) . ?
C50 F16A 1.349(13) . ?
C50 F17B 1.360(16) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C27B C28B 2.00(9) . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
F20 C58 1.27(2) . ?
F21 C58 1.30(2) . ?
C58 F19 1.30(2) . ?
O1 C30 1.15(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C47 B1 C39 105.2(8) . . ?
C47 B1 C55 111.6(8) . . ?
C39 B1 C55 113.0(8) . . ?
C47 B1 C31 112.1(7) . . ?
C39 B1 C31 111.3(8) . . ?
C55 B1 C31 103.9(7) . . ?
C16 C1 C2 116.3(9) . . ?
C16 C1 Rh1 122.3(8) . . ?
C2 C1 Rh1 121.4(7) . . ?
C7 C2 C3 118.5(9) . . ?
C7 C2 C1 124.8(9) . . ?
C3 C2 C1 116.6(8) . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 P1 126.3(8) . . ?
C2 C3 P1 113.8(7) . . ?
C5 C4 C3 120.8(10) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.8(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.7(11) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.1(10) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C10 C8 C9 108.9(12) . . ?
C10 C8 C11 110.7(12) . . ?
C9 C8 C11 107.8(12) . . ?
C10 C8 P1 109.1(8) . . ?
C9 C8 P1 105.0(8) . . ?
C11 C8 P1 115.0(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C15 111.1(15) . . ?
C14 C12 C13 108.7(14) . . ?
C15 C12 C13 106.7(13) . . ?
C14 C12 P1 117.0(9) . . ?
C15 C12 P1 108.2(9) . . ?
C13 C12 P1 104.5(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.3(10) . . ?
C21 C16 C1 126.1(10) . . ?
C17 C16 C1 114.6(10) . . ?
C18 C17 C16 117.6(12) . . ?
C18 C17 P2 128.3(10) . . ?
C16 C17 P2 114.1(9) . . ?
C17 C18 C19 122.6(13) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 118.9(13) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 119.2(14) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C16 C21 C20 121.9(12) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C25 108(2) . . ?
C23 C22 C24 106.1(19) . . ?
C25 C22 C24 113.4(19) . . ?
C23 C22 P2 107.0(12) . . ?
C25 C22 P2 113.2(13) . . ?
C24 C22 P2 108.8(17) . . ?
C28B C26 C29B 135(6) . . ?
C28A C26 C29A 100(3) . . ?
C28A C26 C27A 126(3) . . ?
C29A C26 C27A 107.5(19) . . ?
C28B C26 C27B 81(5) . . ?
C29B C26 C27B 110(3) . . ?
C28A C26 P2 100(2) . . ?
C28B C26 P2 109(4) . . ?
C29B C26 P2 106(2) . . ?
C29A C26 P2 109.5(14) . . ?
C27A C26 P2 112.8(14) . . ?
C27B C26 P2 115(2) . . ?
C32 C31 C38 115.3(9) . . ?
C32 C31 B1 124.1(8) . . ?
C38 C31 B1 120.5(8) . . ?
C31 C32 C33 123.8(9) . . ?
C31 C32 H32 118.1 . . ?
C33 C32 H32 118.1 . . ?
C35 C33 C32 120.1(10) . . ?
C35 C33 C34 119.5(10) . . ?
C32 C33 C34 120.3(10) . . ?
F3 C34 F1 107.7(14) . . ?
F3 C34 F2 108.8(14) . . ?
F1 C34 F2 100.0(11) . . ?
F3 C34 C33 114.3(12) . . ?
F1 C34 C33 112.6(12) . . ?
F2 C34 C33 112.4(11) . . ?
C36 C35 C33 117.3(9) . . ?
C36 C35 H35 121.4 . . ?
C33 C35 H35 121.4 . . ?
C38 C36 C35 121.8(9) . . ?
C38 C36 C37 119.4(10) . . ?
C35 C36 C37 118.8(9) . . ?
F6A C37 F4A 114.4(16) . . ?
F6A C37 F5A 103.1(15) . . ?
F4A C37 F5A 101.5(14) . . ?
F5B C37 F6B 107(2) . . ?
F5B C37 F4B 105.8(19) . . ?
F6B C37 F4B 100(2) . . ?
F5B C37 C36 118.0(14) . . ?
F6A C37 C36 113.5(12) . . ?
F4A C37 C36 111.6(11) . . ?
F5A C37 C36 111.8(11) . . ?
F6B C37 C36 112.2(14) . . ?
F4B C37 C36 112.6(12) . . ?
C36 C38 C31 121.5(9) . . ?
C36 C38 H38 119.2 . . ?
C31 C38 H38 119.2 . . ?
C46 C39 C40 116.1(9) . . ?
C46 C39 B1 123.3(9) . . ?
C40 C39 B1 120.4(9) . . ?
C41 C40 C39 122.0(9) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C40 C41 C43 121.1(10) . . ?
C40 C41 C42 119.6(10) . . ?
C43 C41 C42 119.3(9) . . ?
F9A C42 F8A 116.2(15) . . ?
F7B C42 F9B 115.5(16) . . ?
F9A C42 F7A 101.0(14) . . ?
F8A C42 F7A 103.1(14) . . ?
F7B C42 F8B 94.1(14) . . ?
F9B C42 F8B 98.4(15) . . ?
F9A C42 C41 112.4(11) . . ?
F8A C42 C41 112.7(11) . . ?
F7B C42 C41 116.7(11) . . ?
F9B C42 C41 116.2(11) . . ?
F7A C42 C41 110.2(10) . . ?
F8B C42 C41 111.6(11) . . ?
C44 C43 C41 118.6(10) . . ?
C44 C43 H43 120.7 . . ?
C41 C43 H43 120.7 . . ?
C43 C44 C46 120.5(10) . . ?
C43 C44 C45 119.9(11) . . ?
C46 C44 C45 119.7(11) . . ?
F12 C45 F10 107.4(17) . . ?
F12 C45 F11 109.5(18) . . ?
F10 C45 F11 99.8(15) . . ?
F12 C45 C44 114.1(13) . . ?
F10 C45 C44 112.2(15) . . ?
F11 C45 C44 112.8(14) . . ?
C39 C46 C44 121.6(10) . . ?
C39 C46 H46 119.2 . . ?
C44 C46 H46 119.2 . . ?
C54 C47 C48 115.3(9) . . ?
C54 C47 B1 124.0(8) . . ?
C48 C47 B1 120.4(8) . . ?
C49 C48 C47 121.1(9) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C51 C49 C48 121.3(10) . . ?
C51 C49 C50 120.5(10) . . ?
C48 C49 C50 118.2(10) . . ?
C52 C51 C49 118.8(10) . . ?
C52 C51 H51 120.6 . . ?
C49 C51 H51 120.6 . . ?
C51 C52 C54 120.9(10) . . ?
C51 C52 C53 120.2(10) . . ?
C54 C52 C53 119.0(10) . . ?
F15 C53 F13 109.4(13) . . ?
F15 C53 F14 110.9(13) . . ?
F13 C53 F14 97.2(11) . . ?
F15 C53 C52 114.3(12) . . ?
F13 C53 C52 111.9(10) . . ?
F14 C53 C52 111.9(11) . . ?
C47 C54 C52 122.6(9) . . ?
C47 C54 H54 118.7 . . ?
C52 C54 H54 118.7 . . ?
C62 C55 C56 115.8(9) . . ?
C62 C55 B1 122.4(9) . . ?
C56 C55 B1 121.6(9) . . ?
C55 C56 C57 121.7(11) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C59 C57 C56 120.4(11) . . ?
C59 C57 C58 122.1(14) . . ?
C56 C57 C58 117.5(14) . . ?
C57 C59 C60 118.9(10) . . ?
C57 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
C59 C60 C62 120.9(12) . . ?
C59 C60 C61B 117.9(11) . . ?
C62 C60 C61B 120.8(12) . . ?
C59 C60 C61A 119.9(13) . . ?
C62 C60 C61A 117.7(14) . . ?
C60 C62 C55 122.3(11) . . ?
C60 C62 H62 118.9 . . ?
C55 C62 H62 118.9 . . ?
C3 P1 C8 105.3(5) . . ?
C3 P1 C12 106.2(5) . . ?
C8 P1 C12 113.9(5) . . ?
C3 P1 Rh1 100.9(3) . . ?
C8 P1 Rh1 116.9(4) . . ?
C12 P1 Rh1 111.9(4) . . ?
C17 P2 C22 106.2(9) . . ?
C17 P2 C26 105.2(6) . . ?
C22 P2 C26 114.4(8) . . ?
C17 P2 Rh1 100.5(4) . . ?
C22 P2 Rh1 113.0(6) . . ?
C26 P2 Rh1 115.7(5) . . ?
C30 Rh1 C1 165.3(7) . . ?
C30 Rh1 P1 95.5(6) . . ?
C1 Rh1 P1 83.5(3) . . ?
C30 Rh1 P2 100.4(6) . . ?
C1 Rh1 P2 81.5(3) . . ?
P1 Rh1 P2 164.03(11) . . ?
F23A C61A F24A 99(4) . . ?
F23A C61A F22A 100(4) . . ?
F24A C61A F22A 99(4) . . ?
F23A C61A C60 115(4) . . ?
F24A C61A C60 120(3) . . ?
F22A C61A C60 121(3) . . ?
F24B C61B F22B 105(2) . . ?
F24B C61B F23B 105(2) . . ?
F22B C61B F23B 105(2) . . ?
F24B C61B C60 108(2) . . ?
F22B C61B C60 118(2) . . ?
F23B C61B C60 115(2) . . ?
F17A C50 F18A 103.1(16) . . ?
F16B C50 F18B 138(3) . . ?
F17A C50 F16A 105.6(17) . . ?
F18A C50 F16A 101.0(19) . . ?
F16B C50 F17B 89(2) . . ?
F18B C50 F17B 89(3) . . ?
F16B C50 C49 113.8(15) . . ?
F17A C50 C49 115.6(13) . . ?
F18A C50 C49 116.7(17) . . ?
F18B C50 C49 107(2) . . ?
F16A C50 C49 113.2(10) . . ?
F17B C50 C49 104.4(16) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
C26 C29A H29A 109.5 . . ?
C26 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C26 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C26 C28A H28A 109.5 . . ?
C26 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26 C27A H27A 109.5 . . ?
C26 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26 C27B C28B 50(2) . . ?
C26 C27B H27D 109.5 . . ?
C28B C27B H27D 68.1 . . ?
C26 C27B H27E 109.5 . . ?
C28B C27B H27E 150.1 . . ?
H27D C27B H27E 109.5 . . ?
C26 C27B H27F 109.5 . . ?
C28B C27B H27F 98.8 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26 C28B C27B 50(2) . . ?
C26 C28B H28D 109.5 . . ?
C27B C28B H28D 157.9 . . ?
C26 C28B H28E 109.5 . . ?
C27B C28B H28E 76.4 . . ?
H28D C28B H28E 109.5 . . ?
C26 C28B H28F 109.5 . . ?
C27B C28B H28F 87.4 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C26 C29B H29D 109.5 . . ?
C26 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C26 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
F20 C58 F21 105.0(15) . . ?
F20 C58 F19 104(2) . . ?
F21 C58 F19 106.3(16) . . ?
F20 C58 C57 115.6(12) . . ?
F21 C58 C57 113(2) . . ?
F19 C58 C57 113.0(12) . . ?
O1 C30 Rh1 177(2) . . ?

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
C16 C1 C2 C7 25.4(15) . . . . ?
Rh1 C1 C2 C7 -156.3(8) . . . . ?
C16 C1 C2 C3 -158.0(9) . . . . ?
Rh1 C1 C2 C3 20.3(12) . . . . ?
C7 C2 C3 C4 -5.3(15) . . . . ?
C1 C2 C3 C4 177.8(9) . . . . ?
C7 C2 C3 P1 170.9(8) . . . . ?
C1 C2 C3 P1 -6.0(11) . . . . ?
C2 C3 C4 C5 3.2(16) . . . . ?
P1 C3 C4 C5 -172.5(9) . . . . ?
C3 C4 C5 C6 2.4(18) . . . . ?
C4 C5 C6 C7 -5.7(19) . . . . ?
C5 C6 C7 C2 3.5(18) . . . . ?
C3 C2 C7 C6 2.1(16) . . . . ?
C1 C2 C7 C6 178.6(10) . . . . ?
C2 C1 C16 C21 27.1(15) . . . . ?
Rh1 C1 C16 C21 -151.1(9) . . . . ?
C2 C1 C16 C17 -154.8(9) . . . . ?
Rh1 C1 C16 C17 27.0(13) . . . . ?
C21 C16 C17 C18 -8.0(17) . . . . ?
C1 C16 C17 C18 173.8(11) . . . . ?
C21 C16 C17 P2 171.7(9) . . . . ?
C1 C16 C17 P2 -6.5(13) . . . . ?
C16 C17 C18 C19 7(2) . . . . ?
P2 C17 C18 C19 -172.4(13) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C21 -4(2) . . . . ?
C17 C16 C21 C20 3.0(18) . . . . ?
C1 C16 C21 C20 -179.0(12) . . . . ?
C19 C20 C21 C16 3(2) . . . . ?
C47 B1 C31 C32 32.1(12) . . . . ?
C39 B1 C31 C32 149.6(9) . . . . ?
C55 B1 C31 C32 -88.5(10) . . . . ?
C47 B1 C31 C38 -151.3(8) . . . . ?
C39 B1 C31 C38 -33.7(11) . . . . ?
C55 B1 C31 C38 88.1(10) . . . . ?
C38 C31 C32 C33 2.8(14) . . . . ?
B1 C31 C32 C33 179.7(9) . . . . ?
C31 C32 C33 C35 -0.5(16) . . . . ?
C31 C32 C33 C34 -179.9(11) . . . . ?
C35 C33 C34 F3 5(2) . . . . ?
C32 C33 C34 F3 -175.2(15) . . . . ?
C35 C33 C34 F1 -118.0(13) . . . . ?
C32 C33 C34 F1 61.5(16) . . . . ?
C35 C33 C34 F2 130.0(12) . . . . ?
C32 C33 C34 F2 -50.6(17) . . . . ?
C32 C33 C35 C36 -1.4(16) . . . . ?
C34 C33 C35 C36 178.0(11) . . . . ?
C33 C35 C36 C38 0.8(16) . . . . ?
C33 C35 C36 C37 180.0(10) . . . . ?
C38 C36 C37 F5B -165(2) . . . . ?
C35 C36 C37 F5B 15(2) . . . . ?
C38 C36 C37 F6A 32.9(19) . . . . ?
C35 C36 C37 F6A -146.4(16) . . . . ?
C38 C36 C37 F4A -98.2(15) . . . . ?
C35 C36 C37 F4A 82.6(16) . . . . ?
C38 C36 C37 F5A 149.0(14) . . . . ?
C35 C36 C37 F5A -30.3(17) . . . . ?
C38 C36 C37 F6B 70(2) . . . . ?
C35 C36 C37 F6B -109.1(19) . . . . ?
C38 C36 C37 F4B -41.6(19) . . . . ?
C35 C36 C37 F4B 139.2(17) . . . . ?
C35 C36 C38 C31 1.8(15) . . . . ?
C37 C36 C38 C31 -177.5(9) . . . . ?
C32 C31 C38 C36 -3.5(13) . . . . ?
B1 C31 C38 C36 179.6(9) . . . . ?
C47 B1 C39 C46 -87.3(11) . . . . ?
C55 B1 C39 C46 34.6(13) . . . . ?
C31 B1 C39 C46 151.0(9) . . . . ?
C47 B1 C39 C40 87.5(10) . . . . ?
C55 B1 C39 C40 -150.6(9) . . . . ?
C31 B1 C39 C40 -34.1(12) . . . . ?
C46 C39 C40 C41 -4.1(15) . . . . ?
B1 C39 C40 C41 -179.4(9) . . . . ?
C39 C40 C41 C43 2.5(16) . . . . ?
C39 C40 C41 C42 -176.0(9) . . . . ?
C40 C41 C42 F9A -35.1(17) . . . . ?
C43 C41 C42 F9A 146.4(14) . . . . ?
C40 C41 C42 F8A -168.7(14) . . . . ?
C43 C41 C42 F8A 12.8(17) . . . . ?
C40 C41 C42 F7B 144.6(14) . . . . ?
C43 C41 C42 F7B -33.9(17) . . . . ?
C40 C41 C42 F9B 3.0(18) . . . . ?
C43 C41 C42 F9B -175.5(15) . . . . ?
C40 C41 C42 F7A 76.7(14) . . . . ?
C43 C41 C42 F7A -101.8(13) . . . . ?
C40 C41 C42 F8B -108.8(14) . . . . ?
C43 C41 C42 F8B 72.7(15) . . . . ?
C40 C41 C43 C44 1.1(17) . . . . ?
C42 C41 C43 C44 179.5(10) . . . . ?
C41 C43 C44 C46 -2.7(18) . . . . ?
C41 C43 C44 C45 178.6(13) . . . . ?
C43 C44 C45 F12 -9(3) . . . . ?
C46 C44 C45 F12 171.9(17) . . . . ?
C43 C44 C45 F10 113.1(16) . . . . ?
C46 C44 C45 F10 -66(2) . . . . ?
C43 C44 C45 F11 -135.1(16) . . . . ?
C46 C44 C45 F11 46(2) . . . . ?
C40 C39 C46 C44 2.4(16) . . . . ?
B1 C39 C46 C44 177.5(10) . . . . ?
C43 C44 C46 C39 1.0(19) . . . . ?
C45 C44 C46 C39 179.6(13) . . . . ?
C39 B1 C47 C54 -87.4(10) . . . . ?
C55 B1 C47 C54 149.8(8) . . . . ?
C31 B1 C47 C54 33.7(12) . . . . ?
C39 B1 C47 C48 86.3(10) . . . . ?
C55 B1 C47 C48 -36.5(11) . . . . ?
C31 B1 C47 C48 -152.6(8) . . . . ?
C54 C47 C48 C49 -2.1(14) . . . . ?
B1 C47 C48 C49 -176.3(9) . . . . ?
C47 C48 C49 C51 0.8(17) . . . . ?
C47 C48 C49 C50 -178.2(10) . . . . ?
C48 C49 C51 C52 0.5(17) . . . . ?
C50 C49 C51 C52 179.4(11) . . . . ?
C49 C51 C52 C54 -0.5(16) . . . . ?
C49 C51 C52 C53 179.5(11) . . . . ?
C51 C52 C53 F15 -5.5(19) . . . . ?
C54 C52 C53 F15 174.4(13) . . . . ?
C51 C52 C53 F13 119.5(13) . . . . ?
C54 C52 C53 F13 -60.6(15) . . . . ?
C51 C52 C53 F14 -132.6(12) . . . . ?
C54 C52 C53 F14 47.3(15) . . . . ?
C48 C47 C54 C52 2.2(13) . . . . ?
B1 C47 C54 C52 176.1(9) . . . . ?
C51 C52 C54 C47 -1.0(15) . . . . ?
C53 C52 C54 C47 179.1(10) . . . . ?
C47 B1 C55 C62 -32.9(12) . . . . ?
C39 B1 C55 C62 -151.1(9) . . . . ?
C31 B1 C55 C62 88.1(10) . . . . ?
C47 B1 C55 C56 153.2(9) . . . . ?
C39 B1 C55 C56 34.9(12) . . . . ?
C31 B1 C55 C56 -85.8(10) . . . . ?
C62 C55 C56 C57 0.7(14) . . . . ?
B1 C55 C56 C57 175.0(9) . . . . ?
C55 C56 C57 C59 1.2(16) . . . . ?
C55 C56 C57 C58 -177.5(10) . . . . ?
C56 C57 C59 C60 -2.4(17) . . . . ?
C58 C57 C59 C60 176.2(12) . . . . ?
C57 C59 C60 C62 1.8(19) . . . . ?
C57 C59 C60 C61B -170.6(12) . . . . ?
C57 C59 C60 C61A 167.4(14) . . . . ?
C59 C60 C62 C55 0.1(18) . . . . ?
C61B C60 C62 C55 172.3(11) . . . . ?
C61A C60 C62 C55 -165.8(13) . . . . ?
C56 C55 C62 C60 -1.4(15) . . . . ?
B1 C55 C62 C60 -175.6(10) . . . . ?
C4 C3 P1 C8 -68.8(10) . . . . ?
C2 C3 P1 C8 115.3(8) . . . . ?
C4 C3 P1 C12 52.3(11) . . . . ?
C2 C3 P1 C12 -123.6(8) . . . . ?
C4 C3 P1 Rh1 169.2(9) . . . . ?
C2 C3 P1 Rh1 -6.8(8) . . . . ?
C10 C8 P1 C3 179.6(10) . . . . ?
C9 C8 P1 C3 -63.8(10) . . . . ?
C11 C8 P1 C3 54.6(11) . . . . ?
C10 C8 P1 C12 63.7(11) . . . . ?
C9 C8 P1 C12 -179.7(10) . . . . ?
C11 C8 P1 C12 -61.3(12) . . . . ?
C10 C8 P1 Rh1 -69.4(10) . . . . ?
C9 C8 P1 Rh1 47.2(10) . . . . ?
C11 C8 P1 Rh1 165.6(9) . . . . ?
C18 C17 P2 C22 -72.9(14) . . . . ?
C16 C17 P2 C22 107.5(10) . . . . ?
C18 C17 P2 C26 48.7(14) . . . . ?
C16 C17 P2 C26 -130.9(10) . . . . ?
C18 C17 P2 Rh1 169.2(12) . . . . ?
C16 C17 P2 Rh1 -10.4(9) . . . . ?
C23 C22 P2 C17 -68.9(17) . . . . ?
C25 C22 P2 C17 50(2) . . . . ?
C24 C22 P2 C17 176.9(14) . . . . ?
C23 C22 P2 C26 175.6(15) . . . . ?
C25 C22 P2 C26 -66(2) . . . . ?
C24 C22 P2 C26 61.4(16) . . . . ?
C23 C22 P2 Rh1 40.3(19) . . . . ?
C25 C22 P2 Rh1 159.2(18) . . . . ?
C24 C22 P2 Rh1 -73.8(15) . . . . ?
C59 C60 C61A F23A 71.5(18) . . . . ?
C62 C60 C61A F23A -122.5(15) . . . . ?
C61B C60 C61A F23A -18(3) . . . . ?
C59 C60 C61A F24A -46(2) . . . . ?
C62 C60 C61A F24A 120.2(17) . . . . ?
C61B C60 C61A F24A -135(4) . . . . ?
C59 C60 C61A F22A -169.1(16) . . . . ?
C62 C60 C61A F22A -3(2) . . . . ?
C61B C60 C61A F22A 101(3) . . . . ?
C59 C60 C61B F24B -107.3(14) . . . . ?
C62 C60 C61B F24B 80.3(14) . . . . ?
C61A C60 C61B F24B -6(3) . . . . ?
C59 C60 C61B F22B 134.1(13) . . . . ?
C62 C60 C61B F22B -38.4(18) . . . . ?
C61A C60 C61B F22B -125(3) . . . . ?
C59 C60 C61B F23B 9.4(17) . . . . ?
C62 C60 C61B F23B -163.1(12) . . . . ?
C61A C60 C61B F23B 111(3) . . . . ?
C51 C49 C50 F16B -50(3) . . . . ?
C48 C49 C50 F16B 129(2) . . . . ?
C51 C49 C50 F17A 2(2) . . . . ?
C48 C49 C50 F17A -179.4(17) . . . . ?
C51 C49 C50 F18A 123.1(18) . . . . ?
C48 C49 C50 F18A -58(2) . . . . ?
C51 C49 C50 F18B 140(3) . . . . ?
C48 C49 C50 F18B -41(3) . . . . ?
C51 C49 C50 F16A -120.3(14) . . . . ?
C48 C49 C50 F16A 58.7(16) . . . . ?
C51 C49 C50 F17B 46(2) . . . . ?
C48 C49 C50 F17B -135(2) . . . . ?
C28A C26 C27B C28B 2(7) . . . . ?
C29B C26 C27B C28B -135(5) . . . . ?
C29A C26 C27B C28B -104(5) . . . . ?
C27A C26 C27B C28B -161(6) . . . . ?
P2 C26 C27B C28B 106(5) . . . . ?
C28A C26 C28B C27B -170(28) . . . . ?
C29B C26 C28B C27B 108(5) . . . . ?
C29A C26 C28B C27B 128(3) . . . . ?
C27A C26 C28B C27B 11(4) . . . . ?
P2 C26 C28B C27B -114(2) . . . . ?
C59 C57 C58 F20 133.8(18) . . . . ?
C56 C57 C58 F20 -48(2) . . . . ?
C59 C57 C58 F21 13(2) . . . . ?
C56 C57 C58 F21 -168.1(14) . . . . ?
C59 C57 C58 F19 -107(2) . . . . ?
C56 C57 C58 F19 72(2) . . . . ?

_refine_diff_density_max         2.982
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.140

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelxs97
_database_code_depnum_ccdc_archive 'CCDC 1485352'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C30 H46 Ir N2 O P2'
_chemical_formula_sum            'C62 H58 B F24 Ir N2 O P2'
_chemical_formula_weight         1568.05

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'
B B 0.0013 0.0007 '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'
Ir Ir -1.4442 7.9887 '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'
O O 0.0106 0.0060 '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                   10.214
_cell_length_b                   24.803
_cell_length_c                   26.256
_cell_angle_alpha                90
_cell_angle_beta                 98.34
_cell_angle_gamma                90
_cell_volume                     6581.3
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             3120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.187
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28113
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.135
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14914
_reflns_number_gt                10925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  5.1.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0923P)²+39.0667P] 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         14914
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.193
_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
B1 B 0.5649(9) 0.0018(4) 0.7647(4) 0.0299(19) Uani 1 1 d . . . . .
C1 C 0.5156(8) 0.7730(4) 0.4771(3) 0.0308(17) Uani 1 1 d . . . . .
C2 C 0.4164(9) 0.7918(3) 0.4367(3) 0.0332(18) Uani 1 1 d . . . . .
C3 C 0.3138(8) 0.7556(3) 0.4163(3) 0.0288(17) Uani 1 1 d . . . . .
C4 C 0.2201(8) 0.7682(3) 0.3758(3) 0.0297(17) Uani 1 1 d . . . . .
H4 H 0.1605 0.7419 0.3619 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2117(8) 0.8207(3) 0.3543(3) 0.0325(18) Uani 1 1 d . . . . .
C6 C 0.0131(10) 0.7948(4) 0.2966(4) 0.050(3) Uani 1 1 d . . . . .
H6A H 0.0517 0.7636 0.2831 0.075 Uiso 1 1 calc R U . . .
H6B H -0.0480 0.8114 0.2699 0.075 Uiso 1 1 calc R U . . .
H6C H -0.0328 0.7843 0.3244 0.075 Uiso 1 1 calc R U . . .
C7 C 0.0997(11) 0.8877(4) 0.2963(5) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.0659 0.9098 0.3215 0.082 Uiso 1 1 calc R U . . .
H7B H 0.0383 0.8878 0.2650 0.082 Uiso 1 1 calc R U . . .
H7C H 0.1832 0.9019 0.2898 0.082 Uiso 1 1 calc R U . . .
C8 C 0.3075(9) 0.8588(3) 0.3766(3) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.3032 0.8942 0.3647 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4058(9) 0.8444(4) 0.4154(4) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.4680 0.8702 0.4283 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3593(9) 0.6401(4) 0.4032(3) 0.037(2) Uani 1 1 d . . . . .
H10 H 0.2792 0.6352 0.3781 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4687(11) 0.6601(5) 0.3742(5) 0.057(3) Uani 1 1 d . . . . .
H11A H 0.5471 0.6672 0.3981 0.085 Uiso 1 1 calc R U . . .
H11B H 0.4406 0.6927 0.3561 0.085 Uiso 1 1 calc R U . . .
H11C H 0.4874 0.6332 0.3500 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3960(14) 0.5856(4) 0.4276(5) 0.066(3) Uani 1 1 d . . . . .
H12A H 0.4049 0.5597 0.4012 0.099 Uiso 1 1 calc R U . . .
H12B H 0.3280 0.5741 0.4469 0.099 Uiso 1 1 calc R U . . .
H12C H 0.4784 0.5886 0.4503 0.099 Uiso 1 1 calc R U . . .
C13 C 0.1483(9) 0.6800(4) 0.4606(4) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.0930 0.6804 0.4268 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1034(12) 0.7262(5) 0.4924(6) 0.069(4) Uani 1 1 d . . . . .
H14A H 0.0099 0.7234 0.4930 0.104 Uiso 1 1 calc R U . . .
H14B H 0.1226 0.7600 0.4772 0.104 Uiso 1 1 calc R U . . .
H14C H 0.1496 0.7243 0.5269 0.104 Uiso 1 1 calc R U . . .
C15 C 0.1274(10) 0.6259(4) 0.4862(4) 0.052(3) Uani 1 1 d . . . . .
H15A H 0.1932 0.6214 0.5159 0.079 Uiso 1 1 calc R U . . .
H15B H 0.1350 0.5972 0.4623 0.079 Uiso 1 1 calc R U . . .
H15C H 0.0410 0.6251 0.4965 0.079 Uiso 1 1 calc R U . . .
C16 C 0.6453(8) 0.7982(3) 0.4861(3) 0.0335(18) Uani 1 1 d . . . . .
C17 C 0.7246(8) 0.7884(3) 0.5344(3) 0.0294(16) Uani 1 1 d . . . . .
C18 C 0.8501(8) 0.8095(4) 0.5458(3) 0.0341(18) Uani 1 1 d . . . . .
H18 H 0.8986 0.8038 0.5782 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9058(8) 0.8398(4) 0.5085(3) 0.0352(19) Uani 1 1 d . . . . .
C20 C 1.0885(12) 0.8904(6) 0.4819(5) 0.080(4) Uani 1 1 d . . . . .
H20A H 1.0928 0.8681 0.4523 0.119 Uiso 1 1 calc R U . . .
H20B H 1.1762 0.9016 0.4962 0.119 Uiso 1 1 calc R U . . .
H20C H 1.0352 0.9216 0.4720 0.119 Uiso 1 1 calc R U . . .
C21 C 1.1090(9) 0.8509(5) 0.5688(4) 0.052(3) Uani 1 1 d . . . . .
H21A H 1.0619 0.8631 0.5958 0.078 Uiso 1 1 calc R U . . .
H21B H 1.1906 0.8705 0.5705 0.078 Uiso 1 1 calc R U . . .
H21C H 1.1275 0.8131 0.5731 0.078 Uiso 1 1 calc R U . . .
C22 C 0.8293(10) 0.8470(4) 0.4602(4) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.8657 0.8652 0.4346 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7023(9) 0.8277(4) 0.4495(4) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.6533 0.8344 0.4174 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5930(10) 0.7912(4) 0.6263(4) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.5503 0.7685 0.6497 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4872(13) 0.8304(6) 0.6012(6) 0.077(4) Uani 1 1 d . . . . .
H25A H 0.4602 0.8536 0.6270 0.116 Uiso 1 1 calc R U . . .
H25B H 0.4122 0.8104 0.5848 0.116 Uiso 1 1 calc R U . . .
H25C H 0.5229 0.8518 0.5760 0.116 Uiso 1 1 calc R U . . .
C26 C 0.7046(13) 0.8206(5) 0.6594(5) 0.069(3) Uani 1 1 d . . . . .
H26A H 0.7540 0.8412 0.6377 0.103 Uiso 1 1 calc R U . . .
H26B H 0.7619 0.7948 0.6786 0.103 Uiso 1 1 calc R U . . .
H26C H 0.6686 0.8443 0.6827 0.103 Uiso 1 1 calc R U . . .
C27 C 0.7757(10) 0.7019(4) 0.6106(4) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.8508 0.7249 0.6242 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7317(12) 0.6716(5) 0.6557(4) 0.060(3) Uani 1 1 d . . . . .
H28A H 0.6579 0.6489 0.6433 0.090 Uiso 1 1 calc R U . . .
H28B H 0.7061 0.6970 0.6800 0.090 Uiso 1 1 calc R U . . .
H28C H 0.8035 0.6499 0.6721 0.090 Uiso 1 1 calc R U . . .
C29 C 0.8215(11) 0.6637(4) 0.5716(5) 0.056(3) Uani 1 1 d . . . . .
H29A H 0.8978 0.6442 0.5874 0.084 Uiso 1 1 calc R U . . .
H29B H 0.8438 0.6840 0.5429 0.084 Uiso 1 1 calc R U . . .
H29C H 0.7517 0.6388 0.5598 0.084 Uiso 1 1 calc R U . . .
C30 C 0.4482(10) 0.6458(5) 0.5602(4) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.5780(7) 0.0679(3) 0.7715(3) 0.0290(17) Uani 1 1 d . . . . .
C32 C 0.4846(8) 0.1028(3) 0.7432(3) 0.0316(18) Uani 1 1 d . . . . .
H32 H 0.4110 0.0877 0.7232 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4981(9) 0.1576(4) 0.7439(3) 0.037(2) Uani 1 1 d . . . . .
C34 C 0.4012(10) 0.1930(4) 0.7115(4) 0.050(3) Uani 1 1 d D . . . .
C35 C 0.6047(10) 0.1820(3) 0.7734(4) 0.042(2) Uani 1 1 d . . . . .
H35 H 0.6138 0.2193 0.7736 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6985(9) 0.1496(3) 0.8027(4) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.8136(11) 0.1739(3) 0.8366(4) 0.061(3) Uani 1 1 d D . . . .
C38 C 0.6850(8) 0.0935(3) 0.8010(3) 0.0343(19) Uani 1 1 d . . . . .
H38 H 0.7497 0.0724 0.8201 0.041 Uiso 1 1 calc R U . . .
C39 C 0.6606(8) -0.0315(3) 0.8083(3) 0.0271(16) Uani 1 1 d . . . . .
C40 C 0.6749(8) -0.0160(3) 0.8602(3) 0.0297(17) Uani 1 1 d . . . . .
H40 H 0.6347 0.0157 0.8688 0.036 Uiso 1 1 calc R U . . .
C41 C 0.7463(8) -0.0460(3) 0.8991(3) 0.0327(18) Uani 1 1 d . . . . .
C42 C 0.7657(9) -0.0245(3) 0.9541(4) 0.047(2) Uani 1 1 d D . . . .
C43 C 0.8056(8) -0.0933(3) 0.8889(3) 0.0328(19) Uani 1 1 d . . . . .
H43 H 0.8540 -0.1134 0.9150 0.039 Uiso 1 1 calc R U . . .
C44 C 0.7906(8) -0.1105(3) 0.8378(3) 0.0319(18) Uani 1 1 d . . . . .
C45 C 0.8530(9) -0.1635(4) 0.8271(4) 0.040(2) Uani 1 1 d . . . . .
C46 C 0.7204(8) -0.0806(3) 0.7989(3) 0.0301(17) Uani 1 1 d . . . . .
H46 H 0.7124 -0.0934 0.7653 0.036 Uiso 1 1 calc R U . . .
C47 C 0.4156(8) -0.0204(3) 0.7704(3) 0.0308(17) Uani 1 1 d . . . . .
C18B C 0.3757(9) -0.0702(4) 0.7494(3) 0.0368(19) Uani 1 1 d . . . . .
H18B H 0.4320 -0.0887 0.7307 0.044 Uiso 1 1 calc R U . . .
C49 C 0.2560(10) -0.0935(4) 0.7552(4) 0.041(2) Uani 1 1 d . . . . .
C50 C 0.2200(12) -0.1478(5) 0.7329(5) 0.059(3) Uani 1 1 d . . . . .
C51 C 0.1716(9) -0.0670(4) 0.7832(4) 0.043(2) Uani 1 1 d . . . . .
H51 H 0.0906 -0.0822 0.7874 0.051 Uiso 1 1 calc R U . . .
C52 C 0.2086(9) -0.0178(4) 0.8048(4) 0.042(2) Uani 1 1 d . . . . .
C53 C 0.1210(10) 0.0107(4) 0.8380(5) 0.065(4) Uani 1 1 d D . . . .
C54 C 0.3282(8) 0.0058(4) 0.7982(3) 0.0354(19) Uani 1 1 d . . . . .
H54 H 0.3502 0.0395 0.8124 0.042 Uiso 1 1 calc R U . . .
C55 C 0.5939(8) -0.0085(3) 0.7054(3) 0.0318(18) Uani 1 1 d . . . . .
C56 C 0.4917(9) -0.0067(3) 0.6637(3) 0.0344(18) Uani 1 1 d . . . . .
H56 H 0.4054 -0.0020 0.6702 0.041 Uiso 1 1 calc R U . . .
C57 C 0.5139(11) -0.0117(4) 0.6128(4) 0.046(2) Uani 1 1 d . . . . .
C58 C 0.4005(11) -0.0090(4) 0.5699(4) 0.062(3) Uani 1 1 d D . . . .
C59 C 0.6397(11) -0.0180(4) 0.6010(4) 0.049(2) Uani 1 1 d . . . . .
H59 H 0.6544 -0.0207 0.5669 0.059 Uiso 1 1 calc R U . . .
C60 C 0.7449(10) -0.0202(4) 0.6413(4) 0.042(2) Uani 1 1 d . . . . .
C61 C 0.8816(11) -0.0284(4) 0.6290(4) 0.054(3) Uani 1 1 d D . . . .
C62 C 0.7218(9) -0.0151(3) 0.6920(3) 0.0345(19) Uani 1 1 d . . . . .
H62 H 0.7936 -0.0160 0.7182 0.041 Uiso 1 1 calc R U . . .
Ir1 Ir 0.47802(3) 0.70797(2) 0.52017(2) 0.03043(12) Uani 1 1 d . . . . .
N2 N 1.0303(8) 0.8600(3) 0.5201(3) 0.045(2) Uani 1 1 d . . . . .
N1 N 0.1176(7) 0.8333(3) 0.3154(3) 0.0389(17) Uani 1 1 d . . . . .
O1 O 0.4384(10) 0.6082(4) 0.5827(4) 0.088(3) Uani 1 1 d . . . . .
P1 P 0.3223(2) 0.69057(8) 0.45046(8) 0.0278(4) Uani 1 1 d . . . . .
P2 P 0.6439(2) 0.74589(9) 0.57704(8) 0.0316(5) Uani 1 1 d . . . . .
F3A F 0.790(4) 0.1917(8) 0.8812(8) 0.109(11) Uani 0.242(16) 1 d D U P A 1
F2A F 0.857(2) 0.2146(8) 0.8120(10) 0.065(8) Uani 0.242(16) 1 d D U P A 1
F1A F 0.913(2) 0.1401(11) 0.8481(9) 0.110(12) Uani 0.242(16) 1 d D U P A 1
F1B F 0.9235(11) 0.1732(7) 0.8158(5) 0.115(6) Uani 0.758(16) 1 d D U P A 2
F2B F 0.7967(17) 0.2245(4) 0.8484(7) 0.137(7) Uani 0.758(16) 1 d D U P A 2
F3B F 0.8459(10) 0.1488(4) 0.8812(4) 0.074(4) Uani 0.758(16) 1 d D U P A 2
F5A F 0.2950(8) 0.1667(4) 0.6904(4) 0.100(4) Uani 0.923(11) 1 d D U P B 1
F4A F 0.4486(8) 0.2146(3) 0.6720(3) 0.069(2) Uani 0.923(11) 1 d D U P B 1
F6A F 0.3619(12) 0.2339(4) 0.7369(3) 0.109(4) Uani 0.923(11) 1 d D U P B 1
F4B F 0.385(5) 0.172(2) 0.6651(12) 0.089(9) Uani 0.077(11) 1 d D U P B 2
F5B F 0.289(4) 0.193(2) 0.730(2) 0.095(9) Uani 0.077(11) 1 d D U P B 2
F6B F 0.443(7) 0.2429(11) 0.7090(19) 0.089(9) Uani 0.077(11) 1 d D U P B 2
F12A F 0.6640(8) 0.0018(3) 0.9655(3) 0.072(3) Uani 0.912(12) 1 d D U P C 1
F11A F 0.8651(10) 0.0097(5) 0.9620(4) 0.105(4) Uani 0.912(12) 1 d D U P C 1
F10A F 0.7930(13) -0.0624(3) 0.9881(3) 0.107(4) Uani 0.912(12) 1 d D U P C 1
F11B F 0.754(2) 0.0279(8) 0.952(3) 0.087(15) Uani 0.088(12) 1 d D U P C 2
F10B F 0.8850(18) -0.0373(12) 0.975(2) 0.084(15) Uani 0.088(12) 1 d D U P C 2
F12B F 0.679(3) -0.0452(14) 0.980(2) 0.090(15) Uani 0.088(12) 1 d D U P C 2
F14A F 0.0497(12) -0.0224(4) 0.8616(5) 0.103(5) Uani 0.796(16) 1 d D U P D 1
F13A F 0.0433(15) 0.0444(6) 0.8101(6) 0.150(8) Uani 0.796(16) 1 d D U P D 1
F15A F 0.1843(11) 0.0397(5) 0.8757(5) 0.096(5) Uani 0.796(16) 1 d D U P D 1
F13B F -0.0021(18) 0.0012(11) 0.8217(11) 0.103(11) Uani 0.204(16) 1 d D U P D 2
F14B F 0.145(3) -0.0032(11) 0.8866(7) 0.117(12) Uani 0.204(16) 1 d D U P D 2
F15B F 0.137(4) 0.0628(8) 0.8366(12) 0.098(12) Uani 0.204(16) 1 d D U P D 2
F22A F 0.8863(14) -0.0685(6) 0.5974(7) 0.124(7) Uani 0.738(16) 1 d D U P E 1
F24A F 0.9699(11) -0.0363(7) 0.6688(5) 0.118(6) Uani 0.738(16) 1 d D U P E 1
F23A F 0.9236(12) 0.0140(5) 0.6061(5) 0.092(4) Uani 0.738(16) 1 d D U P E 1
F27B F 0.932(3) -0.0747(8) 0.6427(10) 0.107(11) Uani 0.262(16) 1 d D U P E 2
F26B F 0.966(2) 0.0067(8) 0.6501(8) 0.110(11) Uani 0.262(16) 1 d D U P E 2
F25B F 0.901(4) -0.0256(8) 0.5811(7) 0.098(10) Uani 0.262(16) 1 d D U P E 2
F19A F 0.2853(9) -0.0198(6) 0.5850(3) 0.122(5) Uani 0.921(13) 1 d D U P F 1
F20A F 0.3916(10) 0.0374(3) 0.5460(4) 0.094(4) Uani 0.921(13) 1 d D U P F 1
F21A F 0.4081(11) -0.0449(4) 0.5333(3) 0.100(4) Uani 0.921(13) 1 d D U P F 1
F20B F 0.456(6) 0.0008(6) 0.5286(18) 0.104(16) Uani 0.079(13) 1 d D U P F 2
F19B F 0.315(5) 0.0284(10) 0.578(3) 0.099(16) Uani 0.079(13) 1 d D U P F 2
F21B F 0.350(6) -0.0576(9) 0.570(2) 0.114(16) Uani 0.079(13) 1 d D U P F 2
F7A F 0.9863(5) -0.1606(2) 0.8356(2) 0.0527(15) Uani 1 1 d . . . . .
F8A F 0.8235(7) -0.2028(2) 0.8575(3) 0.068(2) Uani 1 1 d . . . . .
F9A F 0.8221(7) -0.1800(3) 0.7796(3) 0.073(2) Uani 1 1 d . . . . .
F18A F 0.2679(14) -0.1587(4) 0.6933(5) 0.162(6) Uani 1 1 d . . . . .
F16A F 0.2424(13) -0.1864(3) 0.7650(4) 0.127(4) Uani 1 1 d . . . . .
F17A F 0.0905(9) -0.1534(4) 0.7169(5) 0.122(4) 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
B1 C39 1.620(12) . ?
B1 C55 1.645(13) . ?
B1 C47 1.648(12) . ?
B1 C31 1.652(12) . ?
C1 C2 1.435(12) . ?
C1 C16 1.452(11) . ?
C1 Ir1 2.038(9) . ?
C2 C9 1.417(12) . ?
C2 C3 1.425(11) . ?
C3 C4 1.360(11) . ?
C3 P1 1.842(8) . ?
C4 C5 1.417(12) . ?
C4 H4 0.9300 . ?
C5 N1 1.334(11) . ?
C5 C8 1.424(12) . ?
C6 N1 1.463(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N1 1.442(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.370(12) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C12 1.519(14) . ?
C10 C11 1.526(14) . ?
C10 P1 1.840(9) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.527(15) . ?
C13 C15 1.530(13) . ?
C13 P1 1.853(9) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C23 1.403(12) . ?
C16 C17 1.422(12) . ?
C17 C18 1.377(11) . ?
C17 P2 1.820(8) . ?
C18 C19 1.420(12) . ?
C18 H18 0.9300 . ?
C19 N2 1.359(11) . ?
C19 C22 1.401(13) . ?
C20 N2 1.449(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.427(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.373(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C26 1.514(15) . ?
C24 C25 1.530(16) . ?
C24 P2 1.846(10) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.518(15) . ?
C27 C28 1.524(14) . ?
C27 P2 1.853(10) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O1 1.117(12) . ?
C30 Ir1 1.915(10) . ?
C31 C38 1.396(12) . ?
C31 C32 1.417(11) . ?
C32 C33 1.367(12) . ?
C32 H32 0.9300 . ?
C33 C35 1.381(14) . ?
C33 C34 1.494(12) . ?
C34 F5B 1.304(17) . ?
C34 F6A 1.310(10) . ?
C34 F4B 1.311(17) . ?
C34 F5A 1.316(11) . ?
C34 F6B 1.317(17) . ?
C34 F4A 1.319(10) . ?
C35 C36 1.394(13) . ?
C35 H35 0.9300 . ?
C36 C38 1.399(12) . ?
C36 C37 1.494(14) . ?
C37 F2A 1.306(15) . ?
C37 F3A 1.308(16) . ?
C37 F2B 1.311(12) . ?
C37 F1B 1.317(12) . ?
C37 F1A 1.318(16) . ?
C37 F3B 1.326(11) . ?
C38 H38 0.9300 . ?
C39 C46 1.399(11) . ?
C39 C40 1.405(11) . ?
C40 C41 1.381(11) . ?
C40 H40 0.9300 . ?
C41 C43 1.366(12) . ?
C41 C42 1.524(12) . ?
C42 F12A 1.298(10) . ?
C42 F12B 1.299(17) . ?
C42 F10A 1.300(10) . ?
C42 F10B 1.300(17) . ?
C42 F11B 1.305(17) . ?
C42 F11A 1.317(10) . ?
C43 C44 1.396(12) . ?
C43 H43 0.9300 . ?
C44 C46 1.376(12) . ?
C44 C45 1.505(12) . ?
C45 F9A 1.307(11) . ?
C45 F8A 1.323(11) . ?
C45 F7A 1.349(11) . ?
C46 H46 0.9300 . ?
C47 C18B 1.390(12) . ?
C47 C54 1.393(12) . ?
C18B C49 1.379(13) . ?
C18B H18B 0.9300 . ?
C49 C51 1.378(14) . ?
C49 C50 1.494(14) . ?
C50 F18A 1.242(14) . ?
C50 F16A 1.275(14) . ?
C50 F17A 1.335(14) . ?
C51 C52 1.376(13) . ?
C51 H51 0.9300 . ?
C52 C54 1.388(12) . ?
C52 C53 1.511(15) . ?
C53 F13B 1.290(16) . ?
C53 F13A 1.304(12) . ?
C53 F15B 1.306(16) . ?
C53 F14B 1.309(16) . ?
C53 F14A 1.309(11) . ?
C53 F15A 1.316(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.400(12) . ?
C55 C62 1.410(12) . ?
C56 C57 1.393(13) . ?
C56 H56 0.9300 . ?
C57 C59 1.373(15) . ?
C57 C58 1.496(15) . ?
C58 F20A 1.308(11) . ?
C58 F21B 1.314(18) . ?
C58 F20B 1.315(17) . ?
C58 F19B 1.315(17) . ?
C58 F21A 1.322(11) . ?
C58 F19A 1.323(11) . ?
C59 C60 1.397(14) . ?
C59 H59 0.9300 . ?
C60 C62 1.391(12) . ?
C60 C61 1.492(14) . ?
C61 F27B 1.288(16) . ?
C61 F24A 1.292(12) . ?
C61 F26B 1.293(16) . ?
C61 F22A 1.301(11) . ?
C61 F25B 1.304(15) . ?
C61 F23A 1.314(11) . ?
C62 H62 0.9300 . ?
Ir1 P1 2.285(2) . ?
Ir1 P2 2.292(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C39 B1 C55 114.5(7) . . ?
C39 B1 C47 103.7(7) . . ?
C55 B1 C47 109.3(7) . . ?
C39 B1 C31 113.5(7) . . ?
C55 B1 C31 103.6(7) . . ?
C47 B1 C31 112.5(7) . . ?
C2 C1 C16 120.7(8) . . ?
C2 C1 Ir1 119.9(6) . . ?
C16 C1 Ir1 119.4(6) . . ?
C9 C2 C3 115.0(8) . . ?
C9 C2 C1 126.6(8) . . ?
C3 C2 C1 118.3(7) . . ?
C4 C3 C2 123.0(7) . . ?
C4 C3 P1 124.1(6) . . ?
C2 C3 P1 112.9(6) . . ?
C3 C4 C5 121.2(7) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C4 121.0(8) . . ?
N1 C5 C8 122.4(8) . . ?
C4 C5 C8 116.6(7) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C5 121.3(8) . . ?
C9 C8 H8 119.4 . . ?
C5 C8 H8 119.4 . . ?
C8 C9 C2 122.6(8) . . ?
C8 C9 H9 118.7 . . ?
C2 C9 H9 118.7 . . ?
C12 C10 C11 110.3(9) . . ?
C12 C10 P1 112.5(7) . . ?
C11 C10 P1 110.6(7) . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
P1 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 110.2(9) . . ?
C14 C13 P1 110.0(7) . . ?
C15 C13 P1 112.6(7) . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
P1 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C16 C17 117.5(8) . . ?
C23 C16 C1 124.9(8) . . ?
C17 C16 C1 117.4(7) . . ?
C18 C17 C16 121.5(8) . . ?
C18 C17 P2 125.1(7) . . ?
C16 C17 P2 113.4(6) . . ?
C17 C18 C19 120.3(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
N2 C19 C22 122.5(9) . . ?
N2 C19 C18 119.7(8) . . ?
C22 C19 C18 117.8(8) . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 121.9(9) . . ?
C23 C22 H22 119.1 . . ?
C19 C22 H22 119.1 . . ?
C22 C23 C16 121.0(9) . . ?
C22 C23 H23 119.5 . . ?
C16 C23 H23 119.5 . . ?
C26 C24 C25 111.6(10) . . ?
C26 C24 P2 115.4(8) . . ?
C25 C24 P2 109.7(8) . . ?
C26 C24 H24 106.5 . . ?
C25 C24 H24 106.5 . . ?
P2 C24 H24 106.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 111.7(9) . . ?
C29 C27 P2 108.7(7) . . ?
C28 C27 P2 112.6(7) . . ?
C29 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
P2 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 Ir1 175.4(13) . . ?
C38 C31 C32 115.3(8) . . ?
C38 C31 B1 123.8(7) . . ?
C32 C31 B1 120.7(7) . . ?
C33 C32 C31 122.8(8) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C35 121.0(8) . . ?
C32 C33 C34 121.2(9) . . ?
C35 C33 C34 117.8(8) . . ?
F5B C34 F4B 111(3) . . ?
F6A C34 F5A 107.6(10) . . ?
F5B C34 F6B 109(3) . . ?
F4B C34 F6B 109(3) . . ?
F6A C34 F4A 105.1(9) . . ?
F5A C34 F4A 104.2(9) . . ?
F5B C34 C33 110(4) . . ?
F6A C34 C33 113.0(8) . . ?
F4B C34 C33 106(3) . . ?
F5A C34 C33 112.8(8) . . ?
F6B C34 C33 113(3) . . ?
F4A C34 C33 113.5(8) . . ?
C33 C35 C36 118.6(8) . . ?
C33 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C35 C36 C38 120.0(8) . . ?
C35 C36 C37 120.9(8) . . ?
C38 C36 C37 119.1(8) . . ?
F2A C37 F3A 107.6(14) . . ?
F2B C37 F1B 105.2(11) . . ?
F2A C37 F1A 107.5(13) . . ?
F3A C37 F1A 104.2(16) . . ?
F2B C37 F3B 105.4(10) . . ?
F1B C37 F3B 104.0(10) . . ?
F2A C37 C36 108.1(15) . . ?
F3A C37 C36 116(2) . . ?
F2B C37 C36 114.1(10) . . ?
F1B C37 C36 113.1(10) . . ?
F1A C37 C36 113.2(17) . . ?
F3B C37 C36 114.1(8) . . ?
C31 C38 C36 122.4(8) . . ?
C31 C38 H38 118.8 . . ?
C36 C38 H38 118.8 . . ?
C46 C39 C40 115.0(7) . . ?
C46 C39 B1 123.6(7) . . ?
C40 C39 B1 120.9(7) . . ?
C41 C40 C39 122.7(7) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C43 C41 C40 121.3(8) . . ?
C43 C41 C42 119.1(7) . . ?
C40 C41 C42 119.6(7) . . ?
F12A C42 F10A 107.7(9) . . ?
F12B C42 F10B 111(2) . . ?
F12B C42 F11B 111(3) . . ?
F10B C42 F11B 110(2) . . ?
F12A C42 F11A 105.3(9) . . ?
F10A C42 F11A 105.8(10) . . ?
F12A C42 C41 113.3(7) . . ?
F12B C42 C41 111(3) . . ?
F10A C42 C41 112.6(7) . . ?
F10B C42 C41 107(3) . . ?
F11B C42 C41 108(3) . . ?
F11A C42 C41 111.5(8) . . ?
C41 C43 C44 117.4(7) . . ?
C41 C43 H43 121.3 . . ?
C44 C43 H43 121.3 . . ?
C46 C44 C43 121.5(7) . . ?
C46 C44 C45 121.5(8) . . ?
C43 C44 C45 117.0(7) . . ?
F9A C45 F8A 107.4(8) . . ?
F9A C45 F7A 105.8(8) . . ?
F8A C45 F7A 104.6(8) . . ?
F9A C45 C44 113.6(8) . . ?
F8A C45 C44 113.1(8) . . ?
F7A C45 C44 111.6(7) . . ?
C44 C46 C39 122.1(8) . . ?
C44 C46 H46 118.9 . . ?
C39 C46 H46 118.9 . . ?
C18B C47 C54 116.6(8) . . ?
C18B C47 B1 118.9(8) . . ?
C54 C47 B1 124.3(8) . . ?
C49 C18B C47 122.8(9) . . ?
C49 C18B H18B 118.6 . . ?
C47 C18B H18B 118.6 . . ?
C51 C49 C18B 119.5(9) . . ?
C51 C49 C50 120.1(9) . . ?
C18B C49 C50 120.3(10) . . ?
F18A C50 F16A 109.5(14) . . ?
F18A C50 F17A 101.9(12) . . ?
F16A C50 F17A 101.8(11) . . ?
F18A C50 C49 115.0(10) . . ?
F16A C50 C49 114.0(10) . . ?
F17A C50 C49 113.2(11) . . ?
C52 C51 C49 119.1(9) . . ?
C52 C51 H51 120.4 . . ?
C49 C51 H51 120.4 . . ?
C51 C52 C54 121.1(9) . . ?
C51 C52 C53 120.1(8) . . ?
C54 C52 C53 118.8(9) . . ?
F13B C53 F15B 107.0(17) . . ?
F13B C53 F14B 108.2(16) . . ?
F15B C53 F14B 106.4(16) . . ?
F13A C53 F14A 109.4(11) . . ?
F13A C53 F15A 105.3(11) . . ?
F14A C53 F15A 103.5(10) . . ?
F13B C53 C52 110.7(18) . . ?
F13A C53 C52 109.8(10) . . ?
F15B C53 C52 111(2) . . ?
F14B C53 C52 113.3(19) . . ?
F14A C53 C52 113.4(9) . . ?
F15A C53 C52 115.0(9) . . ?
C52 C54 C47 120.8(9) . . ?
C52 C54 H54 119.6 . . ?
C47 C54 H54 119.6 . . ?
C56 C55 C62 114.9(8) . . ?
C56 C55 B1 121.2(8) . . ?
C62 C55 B1 123.7(7) . . ?
C57 C56 C55 122.8(9) . . ?
C57 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
C59 C57 C56 121.0(9) . . ?
C59 C57 C58 118.8(9) . . ?
C56 C57 C58 120.2(9) . . ?
F21B C58 F20B 113(2) . . ?
F21B C58 F19B 112(3) . . ?
F20B C58 F19B 112(3) . . ?
F20A C58 F21A 104.5(10) . . ?
F20A C58 F19A 108.6(11) . . ?
F21A C58 F19A 103.3(11) . . ?
F20A C58 C57 113.2(9) . . ?
F21B C58 C57 103(4) . . ?
F20B C58 C57 105(3) . . ?
F19B C58 C57 112(4) . . ?
F21A C58 C57 113.4(9) . . ?
F19A C58 C57 113.0(9) . . ?
C57 C59 C60 118.3(9) . . ?
C57 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C62 C60 C59 120.2(9) . . ?
C62 C60 C61 121.0(9) . . ?
C59 C60 C61 118.8(9) . . ?
F27B C61 F26B 105.6(15) . . ?
F24A C61 F22A 108.3(11) . . ?
F27B C61 F25B 101.9(18) . . ?
F26B C61 F25B 101.1(15) . . ?
F24A C61 F23A 104.8(10) . . ?
F22A C61 F23A 106.0(9) . . ?
F27B C61 C60 114(2) . . ?
F24A C61 C60 114.2(9) . . ?
F26B C61 C60 113.7(15) . . ?
F22A C61 C60 111.4(10) . . ?
F25B C61 C60 118.8(19) . . ?
F23A C61 C60 111.6(9) . . ?
C60 C62 C55 122.8(9) . . ?
C60 C62 H62 118.6 . . ?
C55 C62 H62 118.6 . . ?
C30 Ir1 C1 178.0(4) . . ?
C30 Ir1 P1 98.0(3) . . ?
C1 Ir1 P1 82.5(2) . . ?
C30 Ir1 P2 97.7(3) . . ?
C1 Ir1 P2 81.7(2) . . ?
P1 Ir1 P2 164.25(8) . . ?
C19 N2 C21 122.0(9) . . ?
C19 N2 C20 120.0(9) . . ?
C21 N2 C20 117.9(8) . . ?
C5 N1 C7 121.7(8) . . ?
C5 N1 C6 121.0(7) . . ?
C7 N1 C6 116.4(8) . . ?
C10 P1 C3 105.5(4) . . ?
C10 P1 C13 107.2(4) . . ?
C3 P1 C13 102.4(4) . . ?
C10 P1 Ir1 118.8(3) . . ?
C3 P1 Ir1 101.7(3) . . ?
C13 P1 Ir1 118.9(3) . . ?
C17 P2 C24 106.1(4) . . ?
C17 P2 C27 105.7(4) . . ?
C24 P2 C27 106.5(5) . . ?
C17 P2 Ir1 101.2(3) . . ?
C24 P2 Ir1 116.8(3) . . ?
C27 P2 Ir1 119.1(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
C16 C1 C2 C9 -26.0(14) . . . . ?
Ir1 C1 C2 C9 156.9(8) . . . . ?
C16 C1 C2 C3 156.5(8) . . . . ?
Ir1 C1 C2 C3 -20.6(11) . . . . ?
C9 C2 C3 C4 6.7(13) . . . . ?
C1 C2 C3 C4 -175.6(8) . . . . ?
C9 C2 C3 P1 -173.4(7) . . . . ?
C1 C2 C3 P1 4.4(10) . . . . ?
C2 C3 C4 C5 -6.1(13) . . . . ?
P1 C3 C4 C5 174.0(7) . . . . ?
C3 C4 C5 N1 -178.3(8) . . . . ?
C3 C4 C5 C8 1.2(13) . . . . ?
N1 C5 C8 C9 -177.8(9) . . . . ?
C4 C5 C8 C9 2.7(13) . . . . ?
C5 C8 C9 C2 -1.9(15) . . . . ?
C3 C2 C9 C8 -2.7(14) . . . . ?
C1 C2 C9 C8 179.8(9) . . . . ?
C2 C1 C16 C23 -22.7(14) . . . . ?
Ir1 C1 C16 C23 154.4(8) . . . . ?
C2 C1 C16 C17 162.8(8) . . . . ?
Ir1 C1 C16 C17 -20.1(11) . . . . ?
C23 C16 C17 C18 3.4(13) . . . . ?
C1 C16 C17 C18 178.3(8) . . . . ?
C23 C16 C17 P2 -176.1(7) . . . . ?
C1 C16 C17 P2 -1.2(10) . . . . ?
C16 C17 C18 C19 -2.7(13) . . . . ?
P2 C17 C18 C19 176.7(7) . . . . ?
C17 C18 C19 N2 -179.4(8) . . . . ?
C17 C18 C19 C22 -0.5(14) . . . . ?
N2 C19 C22 C23 -178.1(10) . . . . ?
C18 C19 C22 C23 3.1(16) . . . . ?
C19 C22 C23 C16 -2.5(17) . . . . ?
C17 C16 C23 C22 -0.8(15) . . . . ?
C1 C16 C23 C22 -175.3(10) . . . . ?
C39 B1 C31 C38 18.3(11) . . . . ?
C55 B1 C31 C38 -106.5(9) . . . . ?
C47 B1 C31 C38 135.6(8) . . . . ?
C39 B1 C31 C32 -167.8(7) . . . . ?
C55 B1 C31 C32 67.4(9) . . . . ?
C47 B1 C31 C32 -50.5(10) . . . . ?
C38 C31 C32 C33 0.6(12) . . . . ?
B1 C31 C32 C33 -173.7(8) . . . . ?
C31 C32 C33 C35 -0.7(14) . . . . ?
C31 C32 C33 C34 176.9(8) . . . . ?
C32 C33 C34 F5B 71.7(16) . . . . ?
C35 C33 C34 F5B -110.6(15) . . . . ?
C32 C33 C34 F6A 133.1(11) . . . . ?
C35 C33 C34 F6A -49.2(13) . . . . ?
C32 C33 C34 F4B -47.9(16) . . . . ?
C35 C33 C34 F4B 129.8(14) . . . . ?
C32 C33 C34 F5A 10.8(13) . . . . ?
C35 C33 C34 F5A -171.5(9) . . . . ?
C32 C33 C34 F6B -167.0(14) . . . . ?
C35 C33 C34 F6B 10.6(17) . . . . ?
C32 C33 C34 F4A -107.4(10) . . . . ?
C35 C33 C34 F4A 70.3(12) . . . . ?
C32 C33 C35 C36 -0.4(14) . . . . ?
C34 C33 C35 C36 -178.0(9) . . . . ?
C33 C35 C36 C38 1.5(15) . . . . ?
C33 C35 C36 C37 -178.1(9) . . . . ?
C35 C36 C37 F2A -40.1(15) . . . . ?
C38 C36 C37 F2A 140.3(13) . . . . ?
C35 C36 C37 F3A 80.7(14) . . . . ?
C38 C36 C37 F3A -98.9(13) . . . . ?
C35 C36 C37 F2B 20.2(15) . . . . ?
C38 C36 C37 F2B -159.4(12) . . . . ?
C35 C36 C37 F1B -99.9(13) . . . . ?
C38 C36 C37 F1B 80.5(13) . . . . ?
C35 C36 C37 F1A -159.0(12) . . . . ?
C38 C36 C37 F1A 21.4(15) . . . . ?
C35 C36 C37 F3B 141.5(11) . . . . ?
C38 C36 C37 F3B -38.1(14) . . . . ?
C32 C31 C38 C36 0.6(13) . . . . ?
B1 C31 C38 C36 174.7(9) . . . . ?
C35 C36 C38 C31 -1.6(15) . . . . ?
C37 C36 C38 C31 178.0(9) . . . . ?
C55 B1 C39 C46 -27.0(11) . . . . ?
C47 B1 C39 C46 92.0(9) . . . . ?
C31 B1 C39 C46 -145.7(8) . . . . ?
C55 B1 C39 C40 161.4(7) . . . . ?
C47 B1 C39 C40 -79.5(9) . . . . ?
C31 B1 C39 C40 42.8(10) . . . . ?
C46 C39 C40 C41 2.0(12) . . . . ?
B1 C39 C40 C41 174.2(8) . . . . ?
C39 C40 C41 C43 -1.1(13) . . . . ?
C39 C40 C41 C42 175.6(8) . . . . ?
C43 C41 C42 F12A -147.6(9) . . . . ?
C40 C41 C42 F12A 35.6(12) . . . . ?
C43 C41 C42 F12B -86.1(12) . . . . ?
C40 C41 C42 F12B 97.1(11) . . . . ?
C43 C41 C42 F10A -25.0(13) . . . . ?
C40 C41 C42 F10A 158.2(10) . . . . ?
C43 C41 C42 F10B 34.6(13) . . . . ?
C40 C41 C42 F10B -142.2(11) . . . . ?
C43 C41 C42 F11B 152.7(10) . . . . ?
C40 C41 C42 F11B -24.1(13) . . . . ?
C43 C41 C42 F11A 93.8(11) . . . . ?
C40 C41 C42 F11A -83.0(11) . . . . ?
C40 C41 C43 C44 -0.4(13) . . . . ?
C42 C41 C43 C44 -177.1(8) . . . . ?
C41 C43 C44 C46 0.8(13) . . . . ?
C41 C43 C44 C45 -178.3(8) . . . . ?
C46 C44 C45 F9A -6.8(13) . . . . ?
C43 C44 C45 F9A 172.4(8) . . . . ?
C46 C44 C45 F8A -129.6(9) . . . . ?
C43 C44 C45 F8A 49.6(11) . . . . ?
C46 C44 C45 F7A 112.8(9) . . . . ?
C43 C44 C45 F7A -68.1(11) . . . . ?
C43 C44 C46 C39 0.2(13) . . . . ?
C45 C44 C46 C39 179.3(8) . . . . ?
C40 C39 C46 C44 -1.5(11) . . . . ?
B1 C39 C46 C44 -173.5(8) . . . . ?
C39 B1 C47 C18B -78.1(9) . . . . ?
C55 B1 C47 C18B 44.5(10) . . . . ?
C31 B1 C47 C18B 158.9(7) . . . . ?
C39 B1 C47 C54 97.3(9) . . . . ?
C55 B1 C47 C54 -140.1(8) . . . . ?
C31 B1 C47 C54 -25.7(11) . . . . ?
C54 C47 C18B C49 0.0(13) . . . . ?
B1 C47 C18B C49 175.8(8) . . . . ?
C47 C18B C49 C51 -0.5(14) . . . . ?
C47 C18B C49 C50 -178.5(9) . . . . ?
C51 C49 C50 F18A 151.9(13) . . . . ?
C18B C49 C50 F18A -30.1(17) . . . . ?
C51 C49 C50 F16A -80.4(15) . . . . ?
C18B C49 C50 F16A 97.6(14) . . . . ?
C51 C49 C50 F17A 35.4(15) . . . . ?
C18B C49 C50 F17A -146.7(11) . . . . ?
C18B C49 C51 C52 0.0(14) . . . . ?
C50 C49 C51 C52 177.9(10) . . . . ?
C49 C51 C52 C54 1.1(15) . . . . ?
C49 C51 C52 C53 -176.7(9) . . . . ?
C51 C52 C53 F13B -33.8(15) . . . . ?
C54 C52 C53 F13B 148.3(12) . . . . ?
C51 C52 C53 F13A -94.2(13) . . . . ?
C54 C52 C53 F13A 88.0(13) . . . . ?
C51 C52 C53 F15B -152.5(12) . . . . ?
C54 C52 C53 F15B 29.7(15) . . . . ?
C51 C52 C53 F14B 87.9(13) . . . . ?
C54 C52 C53 F14B -89.9(13) . . . . ?
C51 C52 C53 F14A 28.5(14) . . . . ?
C54 C52 C53 F14A -149.3(11) . . . . ?
C51 C52 C53 F15A 147.4(11) . . . . ?
C54 C52 C53 F15A -30.5(14) . . . . ?
C51 C52 C54 C47 -1.6(15) . . . . ?
C53 C52 C54 C47 176.2(8) . . . . ?
C18B C47 C54 C52 1.0(13) . . . . ?
B1 C47 C54 C52 -174.4(8) . . . . ?
C39 B1 C55 C56 147.9(7) . . . . ?
C47 B1 C55 C56 32.1(10) . . . . ?
C31 B1 C55 C56 -88.0(9) . . . . ?
C39 B1 C55 C62 -37.8(11) . . . . ?
C47 B1 C55 C62 -153.6(7) . . . . ?
C31 B1 C55 C62 86.3(9) . . . . ?
C62 C55 C56 C57 0.8(12) . . . . ?
B1 C55 C56 C57 175.6(8) . . . . ?
C55 C56 C57 C59 -0.9(15) . . . . ?
C55 C56 C57 C58 -179.5(8) . . . . ?
C59 C57 C58 F20A -75.9(13) . . . . ?
C56 C57 C58 F20A 102.8(12) . . . . ?
C59 C57 C58 F21B 101.6(12) . . . . ?
C56 C57 C58 F21B -79.8(13) . . . . ?
C59 C57 C58 F20B -16.3(14) . . . . ?
C56 C57 C58 F20B 162.3(11) . . . . ?
C59 C57 C58 F19B -138.1(12) . . . . ?
C56 C57 C58 F19B 40.5(14) . . . . ?
C59 C57 C58 F21A 43.0(14) . . . . ?
C56 C57 C58 F21A -138.4(10) . . . . ?
C59 C57 C58 F19A 160.1(11) . . . . ?
C56 C57 C58 F19A -21.2(15) . . . . ?
C56 C57 C59 C60 1.1(15) . . . . ?
C58 C57 C59 C60 179.7(9) . . . . ?
C57 C59 C60 C62 -1.2(14) . . . . ?
C57 C59 C60 C61 178.5(9) . . . . ?
C62 C60 C61 F27B 69.1(14) . . . . ?
C59 C60 C61 F27B -110.6(14) . . . . ?
C62 C60 C61 F24A 7.5(14) . . . . ?
C59 C60 C61 F24A -172.2(12) . . . . ?
C62 C60 C61 F26B -52.0(14) . . . . ?
C59 C60 C61 F26B 128.3(13) . . . . ?
C62 C60 C61 F22A 130.6(12) . . . . ?
C59 C60 C61 F22A -49.1(14) . . . . ?
C62 C60 C61 F25B -170.7(12) . . . . ?
C59 C60 C61 F25B 9.5(15) . . . . ?
C62 C60 C61 F23A -111.1(11) . . . . ?
C59 C60 C61 F23A 69.2(13) . . . . ?
C59 C60 C62 C55 1.2(14) . . . . ?
C61 C60 C62 C55 -178.5(8) . . . . ?
C56 C55 C62 C60 -1.0(12) . . . . ?
B1 C55 C62 C60 -175.6(8) . . . . ?
C22 C19 N2 C21 -177.8(10) . . . . ?
C18 C19 N2 C21 1.0(14) . . . . ?
C22 C19 N2 C20 0.3(16) . . . . ?
C18 C19 N2 C20 179.1(10) . . . . ?
C4 C5 N1 C7 174.0(9) . . . . ?
C8 C5 N1 C7 -5.4(14) . . . . ?
C4 C5 N1 C6 5.4(14) . . . . ?
C8 C5 N1 C6 -174.1(9) . . . . ?
C12 C10 P1 C3 168.9(8) . . . . ?
C11 C10 P1 C3 45.0(8) . . . . ?
C12 C10 P1 C13 -82.5(8) . . . . ?
C11 C10 P1 C13 153.7(7) . . . . ?
C12 C10 P1 Ir1 55.8(8) . . . . ?
C11 C10 P1 Ir1 -68.1(7) . . . . ?
C4 C3 P1 C10 65.5(8) . . . . ?
C2 C3 P1 C10 -114.4(7) . . . . ?
C4 C3 P1 C13 -46.5(8) . . . . ?
C2 C3 P1 C13 133.6(7) . . . . ?
C4 C3 P1 Ir1 -169.9(7) . . . . ?
C2 C3 P1 Ir1 10.2(7) . . . . ?
C14 C13 P1 C10 -170.6(8) . . . . ?
C15 C13 P1 C10 66.0(8) . . . . ?
C14 C13 P1 C3 -59.8(8) . . . . ?
C15 C13 P1 C3 176.8(7) . . . . ?
C14 C13 P1 Ir1 51.2(8) . . . . ?
C15 C13 P1 Ir1 -72.2(8) . . . . ?
C18 C17 P2 C24 75.5(9) . . . . ?
C16 C17 P2 C24 -105.0(7) . . . . ?
C18 C17 P2 C27 -37.4(9) . . . . ?
C16 C17 P2 C27 142.1(7) . . . . ?
C18 C17 P2 Ir1 -162.1(7) . . . . ?
C16 C17 P2 Ir1 17.3(7) . . . . ?
C26 C24 P2 C17 -61.4(10) . . . . ?
C25 C24 P2 C17 65.7(9) . . . . ?
C26 C24 P2 C27 50.9(10) . . . . ?
C25 C24 P2 C27 178.0(8) . . . . ?
C26 C24 P2 Ir1 -173.3(8) . . . . ?
C25 C24 P2 Ir1 -46.2(9) . . . . ?
C29 C27 P2 C17 -67.3(8) . . . . ?
C28 C27 P2 C17 168.4(8) . . . . ?
C29 C27 P2 C24 -179.9(7) . . . . ?
C28 C27 P2 C24 55.8(9) . . . . ?
C29 C27 P2 Ir1 45.5(8) . . . . ?
C28 C27 P2 Ir1 -78.8(8) . . . . ?

_refine_diff_density_max         1.335
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.276

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1485353'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H36 Ir O2 P2 S2, C32 H12 B F24'
_chemical_formula_sum            'C63 H48 B F24 Ir O2 P2 S2'
_chemical_formula_weight         1622.08

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'
B B 0.0013 0.0007 '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'
Ir Ir -1.4442 7.9887 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.4951(3)
_cell_length_b                   17.2586(3)
_cell_length_c                   18.9432(5)
_cell_angle_alpha                68.300(3)
_cell_angle_beta                 85.1920(10)
_cell_angle_gamma                90.094(2)
_cell_volume                     3477.35(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    25063
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      26.00

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1604
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'

_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 KappaCCD'
_diffrn_measurement_method       ' ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25063
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13564
_reflns_number_gt                11500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0512P)²+20.1532P] 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         13564
_refine_ls_number_parameters     856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1511(5) 0.3671(4) 0.4331(3) 0.0313(13) Uani 1 1 d . . .
C2 C 1.1821(5) 0.4273(4) 0.3573(3) 0.0330(13) Uani 1 1 d . . .
C3 C 1.2103(6) 0.4048(4) 0.2954(4) 0.0370(14) Uani 1 1 d . . .
C4 C 1.2478(6) 0.4732(4) 0.2266(4) 0.0435(16) Uani 1 1 d . . .
C5 C 1.2907(7) 0.4742(6) 0.1551(4) 0.058(2) Uani 1 1 d . . .
H5 H 1.2965 0.4238 0.1457 0.070 Uiso 1 1 calc R . .
C6 C 1.3246(7) 0.5499(7) 0.0982(5) 0.073(3) Uani 1 1 d . . .
H6 H 1.3569 0.5511 0.0500 0.088 Uiso 1 1 calc R . .
C7 C 1.3126(8) 0.6236(7) 0.1096(5) 0.076(3) Uani 1 1 d . . .
H7 H 1.3345 0.6747 0.0688 0.091 Uiso 1 1 calc R . .
C8 C 1.2702(8) 0.6247(6) 0.1782(5) 0.066(2) Uani 1 1 d . . .
H8 H 1.2619 0.6758 0.1860 0.079 Uiso 1 1 calc R . .
C9 C 1.2390(7) 0.5484(5) 0.2370(4) 0.0499(18) Uani 1 1 d . . .
C10 C 1.1338(6) 0.3921(4) 0.4985(3) 0.0345(13) Uani 1 1 d . . .
C11 C 1.0996(6) 0.3360(4) 0.5704(4) 0.0387(14) Uani 1 1 d . . .
C12 C 1.0994(7) 0.3718(5) 0.6280(4) 0.0501(18) Uani 1 1 d . . .
C13 C 1.0763(9) 0.3340(6) 0.7072(5) 0.071(3) Uani 1 1 d . . .
H13 H 1.0550 0.2763 0.7303 0.085 Uiso 1 1 calc R . .
C14 C 1.0846(10) 0.3801(7) 0.7501(5) 0.086(4) Uani 1 1 d . . .
H14 H 1.0692 0.3540 0.8039 0.103 Uiso 1 1 calc R . .
C15 C 1.1144(11) 0.4635(7) 0.7192(5) 0.087(4) Uani 1 1 d . . .
H15 H 1.1190 0.4941 0.7516 0.105 Uiso 1 1 calc R . .
C16 C 1.1378(9) 0.5031(6) 0.6422(5) 0.068(2) Uani 1 1 d . . .
H16 H 1.1589 0.5609 0.6201 0.081 Uiso 1 1 calc R . .
C17 C 1.1295(7) 0.4558(5) 0.5971(4) 0.0491(18) Uani 1 1 d . . .
C18 C 1.2969(6) 0.1930(5) 0.4786(4) 0.0462(17) Uani 1 1 d . . .
C19 C 1.0717(8) 0.1451(5) 0.4552(5) 0.060(2) Uani 1 1 d . . .
C20 C 1.3197(8) 0.2583(6) 0.2775(5) 0.062(2) Uani 1 1 d . . .
H20 H 1.3184 0.2824 0.2208 0.075 Uiso 1 1 calc R . .
C21 C 1.3126(9) 0.1636(6) 0.3023(5) 0.078(3) Uani 1 1 d . . .
H21A H 1.2395 0.1467 0.2881 0.116 Uiso 1 1 calc R . .
H21B H 1.3151 0.1379 0.3577 0.116 Uiso 1 1 calc R . .
H21C H 1.3789 0.1454 0.2770 0.116 Uiso 1 1 calc R . .
C22 C 1.4302(7) 0.2901(6) 0.2962(5) 0.076(3) Uani 1 1 d . . .
H22A H 1.4303 0.3512 0.2782 0.114 Uiso 1 1 calc R . .
H22B H 1.4977 0.2730 0.2709 0.114 Uiso 1 1 calc R . .
H22C H 1.4347 0.2670 0.3515 0.114 Uiso 1 1 calc R . .
C23 C 1.0641(8) 0.2780(6) 0.2718(5) 0.063(2) Uani 1 1 d . . .
H23 H 1.0494 0.2162 0.2904 0.075 Uiso 1 1 calc R . .
C24 C 0.9541(8) 0.3141(7) 0.2968(6) 0.076(3) Uani 1 1 d . . .
H24A H 0.9431 0.2932 0.3526 0.114 Uiso 1 1 calc R . .
H24B H 0.8862 0.2972 0.2772 0.114 Uiso 1 1 calc R . .
H24C H 0.9623 0.3752 0.2766 0.114 Uiso 1 1 calc R . .
C25 C 1.0813(10) 0.3081(7) 0.1871(5) 0.086(3) Uani 1 1 d . . .
H25A H 1.1514 0.2838 0.1718 0.129 Uiso 1 1 calc R . .
H25B H 1.0906 0.3691 0.1660 0.129 Uiso 1 1 calc R . .
H25C H 1.0132 0.2912 0.1677 0.129 Uiso 1 1 calc R . .
C26 C 1.1390(10) 0.1588(5) 0.6567(4) 0.074(3) Uani 1 1 d . . .
H26 H 1.0886 0.1564 0.7032 0.089 Uiso 1 1 calc R . .
C27 C 1.1328(11) 0.0728(5) 0.6533(5) 0.100(4) Uani 1 1 d . . .
H27A H 1.0522 0.0589 0.6479 0.150 Uiso 1 1 calc R . .
H27B H 1.1586 0.0318 0.7003 0.150 Uiso 1 1 calc R . .
H27C H 1.1837 0.0720 0.6094 0.150 Uiso 1 1 calc R . .
C28 C 1.2608(10) 0.1864(8) 0.6651(5) 0.095(4) Uani 1 1 d . . .
H28A H 1.2586 0.2423 0.6671 0.142 Uiso 1 1 calc R . .
H28B H 1.3137 0.1877 0.6213 0.142 Uiso 1 1 calc R . .
H28C H 1.2888 0.1472 0.7121 0.142 Uiso 1 1 calc R . .
C29 C 0.9157(7) 0.2114(5) 0.5917(5) 0.061(2) Uani 1 1 d . . .
H29 H 0.9021 0.1520 0.5978 0.074 Uiso 1 1 calc R . .
C30 C 0.8609(9) 0.2214(7) 0.6634(7) 0.093(4) Uani 1 1 d . . .
H30A H 0.9004 0.1861 0.7074 0.139 Uiso 1 1 calc R . .
H30B H 0.7779 0.2046 0.6711 0.139 Uiso 1 1 calc R . .
H30C H 0.8690 0.2798 0.6582 0.139 Uiso 1 1 calc R . .
C31 C 0.8530(7) 0.2644(6) 0.5252(7) 0.083(3) Uani 1 1 d . . .
H31A H 0.8869 0.2576 0.4787 0.124 Uiso 1 1 calc R . .
H31B H 0.8609 0.3231 0.5193 0.124 Uiso 1 1 calc R . .
H31C H 0.7701 0.2471 0.5341 0.124 Uiso 1 1 calc R . .
C32 C 0.7657(5) 0.2311(3) 0.1095(3) 0.0305(12) Uani 1 1 d . . .
C33 C 0.8568(5) 0.2632(4) 0.0528(3) 0.0320(13) Uani 1 1 d . . .
H33 H 0.8939 0.2274 0.0307 0.038 Uiso 1 1 calc R . .
C34 C 0.8954(5) 0.3462(4) 0.0273(3) 0.0336(13) Uani 1 1 d . . .
C35 C 0.8431(6) 0.4003(4) 0.0578(4) 0.0371(14) Uani 1 1 d . . .
H35 H 0.8686 0.4573 0.0400 0.044 Uiso 1 1 calc R . .
C36 C 0.7528(6) 0.3695(4) 0.1147(4) 0.0365(14) Uani 1 1 d . . .
C37 C 0.7160(5) 0.2868(4) 0.1391(3) 0.0321(13) Uani 1 1 d . . .
H37 H 0.6535 0.2672 0.1781 0.039 Uiso 1 1 calc R . .
C38 C 0.9968(7) 0.3774(4) -0.0310(4) 0.0462(17) Uani 1 1 d . . .
C39 C 0.6927(7) 0.4258(4) 0.1494(5) 0.0486(18) Uani 1 1 d . . .
C40 C 0.8173(5) 0.0724(4) 0.1293(3) 0.0306(12) Uani 1 1 d . . .
C41 C 0.8023(6) 0.0005(4) 0.1131(4) 0.0381(14) Uani 1 1 d . . .
H41 H 0.7283 -0.0121 0.1003 0.046 Uiso 1 1 calc R . .
C42 C 0.8927(7) -0.0528(4) 0.1152(4) 0.0460(17) Uani 1 1 d . . .
C43 C 1.0003(7) -0.0388(5) 0.1357(4) 0.0508(19) Uani 1 1 d . . .
H43 H 1.0622 -0.0754 0.1365 0.061 Uiso 1 1 calc R . .
C44 C 1.0162(6) 0.0296(4) 0.1551(4) 0.0456(17) Uani 1 1 d . . .
C45 C 0.9260(6) 0.0848(4) 0.1513(4) 0.0378(14) Uani 1 1 d . . .
H45 H 0.9393 0.1321 0.1642 0.045 Uiso 1 1 calc R . .
C46 C 0.8728(10) -0.1254(5) 0.0936(5) 0.069(3) Uani 1 1 d . . .
C47 C 1.1283(7) 0.0434(6) 0.1826(5) 0.062(2) Uani 1 1 d . . .
C48 C 0.6193(6) 0.1494(4) 0.0674(3) 0.0329(13) Uani 1 1 d . . .
C49 C 0.5194(6) 0.1940(4) 0.0721(4) 0.0354(14) Uani 1 1 d . . .
H49 H 0.5030 0.2084 0.1156 0.043 Uiso 1 1 calc R . .
C50 C 0.4439(6) 0.2175(4) 0.0154(4) 0.0417(15) Uani 1 1 d . . .
C51 C 0.4625(7) 0.1967(5) -0.0480(4) 0.0476(17) Uani 1 1 d . . .
H51 H 0.4106 0.2134 -0.0871 0.057 Uiso 1 1 calc R . .
C52 C 0.5578(7) 0.1513(5) -0.0529(4) 0.0457(17) Uani 1 1 d . . .
C53 C 0.6375(6) 0.1302(4) 0.0024(4) 0.0378(14) Uani 1 1 d . . .
H53 H 0.7058 0.1020 -0.0046 0.045 Uiso 1 1 calc R . .
C54 C 0.3464(7) 0.2719(5) 0.0204(5) 0.055(2) Uani 1 1 d . . .
C55 C 0.5803(9) 0.1254(6) -0.1194(5) 0.064(2) Uani 1 1 d . . .
C56 C 0.6501(5) 0.0965(3) 0.2181(3) 0.0293(12) Uani 1 1 d . . .
C57 C 0.6927(5) 0.1133(4) 0.2778(3) 0.0321(13) Uani 1 1 d . . .
H57 H 0.7560 0.1526 0.2671 0.039 Uiso 1 1 calc R . .
C58 C 0.6449(5) 0.0740(4) 0.3527(3) 0.0341(13) Uani 1 1 d . . .
C59 C 0.5546(5) 0.0158(4) 0.3707(4) 0.0357(14) Uani 1 1 d . . .
H59 H 0.5221 -0.0106 0.4220 0.043 Uiso 1 1 calc R . .
C60 C 0.5119(6) -0.0037(4) 0.3135(3) 0.0337(13) Uani 1 1 d . . .
C61 C 0.5577(5) 0.0367(4) 0.2379(3) 0.0315(13) Uani 1 1 d . . .
H61 H 0.5256 0.0235 0.1989 0.038 Uiso 1 1 calc R . .
C62 C 0.6919(6) 0.0952(4) 0.4138(4) 0.0431(16) Uani 1 1 d . . .
C63 C 0.4162(6) -0.0678(4) 0.3330(4) 0.0408(15) Uani 1 1 d . . .
B1 B 0.7118(6) 0.1357(4) 0.1315(4) 0.0308(14) Uani 1 1 d . . .
F1 F 0.9768(4) 0.4501(3) -0.0856(2) 0.0634(13) Uani 1 1 d . . .
F2 F 1.0302(5) 0.3242(3) -0.0631(3) 0.0735(15) Uani 1 1 d . . .
F3 F 1.0917(4) 0.3922(3) -0.0003(3) 0.0550(11) Uani 1 1 d . . .
F4 F 0.6857(5) 0.3939(3) 0.2249(3) 0.0710(14) Uani 1 1 d . . .
F5 F 0.5842(5) 0.4366(4) 0.1330(4) 0.0836(17) Uani 1 1 d . . .
F6 F 0.7459(5) 0.4990(3) 0.1292(4) 0.0868(19) Uani 1 1 d . . .
F7 F 1.1386(7) -0.0047(7) 0.2506(5) 0.182(5) Uani 1 1 d . . .
F8 F 1.2194(5) 0.0348(6) 0.1439(5) 0.139(3) Uani 1 1 d . . .
F9 F 1.1424(6) 0.1162(6) 0.1853(7) 0.166(4) Uani 1 1 d . . .
F10 F 0.7964(7) -0.1813(3) 0.1432(4) 0.105(2) Uani 1 1 d . . .
F11 F 0.8265(9) -0.1071(4) 0.0297(4) 0.131(3) Uani 1 1 d . . .
F12 F 0.9644(7) -0.1684(5) 0.0922(7) 0.171(4) Uani 1 1 d . . .
F13 F 0.3576(12) 0.3424(6) -0.0259(8) 0.264(9) Uani 1 1 d . . .
F14 F 0.3269(8) 0.2829(8) 0.0801(5) 0.194(6) Uani 1 1 d . . .
F15 F 0.2525(8) 0.2517(8) 0.0058(10) 0.236(8) Uani 1 1 d . . .
F16 F 0.5033(9) 0.1502(8) -0.1676(5) 0.197(6) Uani 1 1 d . . .
F17 F 0.5803(8) 0.0454(5) -0.1001(4) 0.124(3) Uani 1 1 d . . .
F18 F 0.6808(7) 0.1516(5) -0.1572(4) 0.116(3) Uani 1 1 d . . .
F19 F 0.7901(6) 0.1327(6) 0.3971(3) 0.145(4) Uani 1 1 d . . .
F20 F 0.7085(9) 0.0299(4) 0.4746(3) 0.138(3) Uani 1 1 d . . .
F21 F 0.6250(7) 0.1374(7) 0.4404(5) 0.165(5) Uani 1 1 d . . .
F22 F 0.3202(4) -0.0470(4) 0.3649(3) 0.0838(17) Uani 1 1 d . . .
F23 F 0.4414(5) -0.1385(3) 0.3842(4) 0.116(3) Uani 1 1 d . . .
F24 F 0.3815(5) -0.0822(4) 0.2754(3) 0.0842(18) Uani 1 1 d . . .
Ir1 Ir 1.15194(2) 0.245498(14) 0.451626(14) 0.03452(9) Uani 1 1 d . . .
O1 O 1.3831(5) 0.1640(4) 0.4937(3) 0.0654(16) Uani 1 1 d . . .
O2 O 1.0250(7) 0.0884(4) 0.4551(5) 0.099(3) Uani 1 1 d . . .
P1 P 1.19049(16) 0.29528(11) 0.31886(10) 0.0389(4) Uani 1 1 d . . .
P2 P 1.07359(18) 0.23368(11) 0.57339(10) 0.0460(5) Uani 1 1 d . . .
S1 S 1.19154(18) 0.53538(10) 0.32983(10) 0.0478(4) Uani 1 1 d . . .
S2 S 1.16109(17) 0.49090(11) 0.49928(10) 0.0449(4) 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
C1 C2 1.441(8) . ?
C1 C10 1.454(8) . ?
C1 Ir1 1.996(6) . ?
C2 C3 1.378(9) . ?
C2 S1 1.742(6) . ?
C3 C4 1.431(9) . ?
C3 P1 1.785(7) . ?
C4 C9 1.385(11) . ?
C4 C5 1.396(10) . ?
C5 C6 1.381(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.355(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(10) . ?
C8 H8 0.9500 . ?
C9 S1 1.728(8) . ?
C10 C11 1.373(9) . ?
C10 S2 1.738(6) . ?
C11 C12 1.440(10) . ?
C11 P2 1.770(7) . ?
C12 C17 1.378(11) . ?
C12 C13 1.398(10) . ?
C13 C14 1.340(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(10) . ?
C16 H16 0.9500 . ?
C17 S2 1.729(7) . ?
C18 O1 1.121(8) . ?
C18 Ir1 1.914(7) . ?
C19 O2 1.115(10) . ?
C19 Ir1 1.938(8) . ?
C20 C22 1.503(13) . ?
C20 C21 1.523(13) . ?
C20 P1 1.845(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.488(12) . ?
C23 C24 1.528(12) . ?
C23 P1 1.846(8) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.511(13) . ?
C26 C28 1.518(16) . ?
C26 P2 1.850(8) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.498(13) . ?
C29 C30 1.518(12) . ?
C29 P2 1.832(8) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.381(8) . ?
C32 C33 1.388(8) . ?
C32 B1 1.648(9) . ?
C33 C34 1.389(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(9) . ?
C34 C38 1.488(9) . ?
C35 C36 1.382(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(8) . ?
C36 C39 1.502(9) . ?
C37 H37 0.9500 . ?
C38 F2 1.317(8) . ?
C38 F1 1.334(8) . ?
C38 F3 1.345(9) . ?
C39 F5 1.307(9) . ?
C39 F6 1.310(8) . ?
C39 F4 1.324(9) . ?
C40 C45 1.390(9) . ?
C40 C41 1.398(8) . ?
C40 B1 1.643(9) . ?
C41 C42 1.381(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(11) . ?
C42 C46 1.478(11) . ?
C43 C44 1.375(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.397(9) . ?
C44 C47 1.480(11) . ?
C45 H45 0.9500 . ?
C46 F12 1.294(11) . ?
C46 F11 1.295(11) . ?
C46 F10 1.332(12) . ?
C47 F7 1.264(11) . ?
C47 F8 1.268(10) . ?
C47 F9 1.287(11) . ?
C48 C53 1.389(9) . ?
C48 C49 1.398(9) . ?
C48 B1 1.633(9) . ?
C49 C50 1.382(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(10) . ?
C50 C54 1.483(10) . ?
C51 C52 1.365(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.396(9) . ?
C52 C55 1.489(10) . ?
C53 H53 0.9500 . ?
C54 F13 1.207(11) . ?
C54 F14 1.217(10) . ?
C54 F15 1.218(11) . ?
C55 F16 1.284(10) . ?
C55 F17 1.290(11) . ?
C55 F18 1.293(11) . ?
C56 C57 1.393(8) . ?
C56 C61 1.406(8) . ?
C56 B1 1.622(9) . ?
C57 C58 1.389(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.374(9) . ?
C58 C62 1.477(9) . ?
C59 C60 1.374(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.395(8) . ?
C60 C63 1.482(9) . ?
C61 H61 0.9500 . ?
C62 F19 1.257(9) . ?
C62 F21 1.259(9) . ?
C62 F20 1.308(9) . ?
C63 F24 1.298(8) . ?
C63 F23 1.299(8) . ?
C63 F22 1.326(8) . ?
Ir1 P1 2.3396(17) . ?
Ir1 P2 2.3401(18) . ?

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
C2 C1 C10 121.4(5) . . ?
C2 C1 Ir1 119.6(4) . . ?
C10 C1 Ir1 118.5(4) . . ?
C3 C2 C1 122.8(6) . . ?
C3 C2 S1 110.4(5) . . ?
C1 C2 S1 126.8(5) . . ?
C2 C3 C4 114.2(6) . . ?
C2 C3 P1 112.2(5) . . ?
C4 C3 P1 133.6(5) . . ?
C9 C4 C5 118.6(7) . . ?
C9 C4 C3 110.9(6) . . ?
C5 C4 C3 130.5(7) . . ?
C6 C5 C4 118.6(9) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C7 C6 C5 121.6(9) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 121.2(8) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 117.9(9) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C4 C9 C8 122.1(8) . . ?
C4 C9 S1 112.5(5) . . ?
C8 C9 S1 125.4(7) . . ?
C11 C10 C1 122.0(6) . . ?
C11 C10 S2 111.2(5) . . ?
C1 C10 S2 126.7(5) . . ?
C10 C11 C12 113.0(6) . . ?
C10 C11 P2 113.2(5) . . ?
C12 C11 P2 133.6(5) . . ?
C17 C12 C13 118.3(7) . . ?
C17 C12 C11 111.8(6) . . ?
C13 C12 C11 129.8(8) . . ?
C14 C13 C12 119.2(10) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 122.3(9) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 120.5(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 117.6(9) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C12 C17 C16 122.0(7) . . ?
C12 C17 S2 112.0(5) . . ?
C16 C17 S2 125.9(7) . . ?
O1 C18 Ir1 178.4(7) . . ?
O2 C19 Ir1 178.0(9) . . ?
C22 C20 C21 113.2(7) . . ?
C22 C20 P1 110.6(6) . . ?
C21 C20 P1 110.5(7) . . ?
C22 C20 H20 107.4 . . ?
C21 C20 H20 107.4 . . ?
P1 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 110.3(8) . . ?
C25 C23 P1 115.4(7) . . ?
C24 C23 P1 110.9(6) . . ?
C25 C23 H23 106.6 . . ?
C24 C23 H23 106.6 . . ?
P1 C23 H23 106.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 113.7(9) . . ?
C27 C26 P2 109.1(8) . . ?
C28 C26 P2 112.8(6) . . ?
C27 C26 H26 107.0 . . ?
C28 C26 H26 107.0 . . ?
P2 C26 H26 107.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 108.9(8) . . ?
C31 C29 P2 111.1(6) . . ?
C30 C29 P2 114.5(7) . . ?
C31 C29 H29 107.3 . . ?
C30 C29 H29 107.3 . . ?
P2 C29 H29 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 115.8(5) . . ?
C37 C32 B1 122.9(5) . . ?
C33 C32 B1 120.9(5) . . ?
C32 C33 C34 122.0(5) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 120.7(6) . . ?
C35 C34 C38 118.8(6) . . ?
C33 C34 C38 120.5(6) . . ?
C36 C35 C34 118.3(6) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C37 C36 C35 120.0(6) . . ?
C37 C36 C39 119.6(6) . . ?
C35 C36 C39 120.4(6) . . ?
C32 C37 C36 123.2(6) . . ?
C32 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
F2 C38 F1 108.8(6) . . ?
F2 C38 F3 105.0(6) . . ?
F1 C38 F3 105.1(6) . . ?
F2 C38 C34 113.6(6) . . ?
F1 C38 C34 112.2(6) . . ?
F3 C38 C34 111.5(6) . . ?
F5 C39 F6 108.9(6) . . ?
F5 C39 F4 104.5(6) . . ?
F6 C39 F4 105.8(7) . . ?
F5 C39 C36 111.6(6) . . ?
F6 C39 C36 113.3(6) . . ?
F4 C39 C36 112.3(6) . . ?
C45 C40 C41 116.3(6) . . ?
C45 C40 B1 119.7(5) . . ?
C41 C40 B1 123.7(6) . . ?
C42 C41 C40 121.5(6) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C43 C42 C41 121.5(7) . . ?
C43 C42 C46 119.8(7) . . ?
C41 C42 C46 118.7(7) . . ?
C42 C43 C44 118.3(6) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C43 C44 C45 120.5(7) . . ?
C43 C44 C47 119.7(7) . . ?
C45 C44 C47 119.7(7) . . ?
C40 C45 C44 121.8(6) . . ?
C40 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
F12 C46 F11 108.8(9) . . ?
F12 C46 F10 103.2(8) . . ?
F11 C46 F10 102.9(9) . . ?
F12 C46 C42 114.5(9) . . ?
F11 C46 C42 113.9(7) . . ?
F10 C46 C42 112.4(8) . . ?
F7 C47 F8 105.7(9) . . ?
F7 C47 F9 102.6(10) . . ?
F8 C47 F9 104.4(9) . . ?
F7 C47 C44 112.9(8) . . ?
F8 C47 C44 115.4(8) . . ?
F9 C47 C44 114.5(7) . . ?
C53 C48 C49 115.8(6) . . ?
C53 C48 B1 125.7(6) . . ?
C49 C48 B1 117.9(5) . . ?
C50 C49 C48 121.9(6) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C51 C50 C49 121.4(6) . . ?
C51 C50 C54 119.5(6) . . ?
C49 C50 C54 118.9(6) . . ?
C52 C51 C50 117.8(6) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C51 C52 C53 121.4(6) . . ?
C51 C52 C55 120.0(6) . . ?
C53 C52 C55 118.6(6) . . ?
C48 C53 C52 121.6(6) . . ?
C48 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
F13 C54 F14 102.3(11) . . ?
F13 C54 F15 99.9(11) . . ?
F14 C54 F15 105.6(11) . . ?
F13 C54 C50 114.4(8) . . ?
F14 C54 C50 117.3(7) . . ?
F15 C54 C50 115.1(8) . . ?
F16 C55 F17 105.0(10) . . ?
F16 C55 F18 106.7(9) . . ?
F17 C55 F18 104.7(8) . . ?
F16 C55 C52 113.2(7) . . ?
F17 C55 C52 112.9(8) . . ?
F18 C55 C52 113.6(8) . . ?
C57 C56 C61 116.3(5) . . ?
C57 C56 B1 122.2(5) . . ?
C61 C56 B1 121.1(5) . . ?
C58 C57 C56 121.6(6) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C59 C58 C57 120.9(6) . . ?
C59 C58 C62 119.6(6) . . ?
C57 C58 C62 119.5(6) . . ?
C60 C59 C58 119.1(6) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C59 C60 C61 120.4(6) . . ?
C59 C60 C63 119.1(6) . . ?
C61 C60 C63 120.5(6) . . ?
C60 C61 C56 121.6(6) . . ?
C60 C61 H61 119.2 . . ?
C56 C61 H61 119.2 . . ?
F19 C62 F21 106.6(8) . . ?
F19 C62 F20 102.9(8) . . ?
F21 C62 F20 102.4(8) . . ?
F19 C62 C58 115.8(6) . . ?
F21 C62 C58 114.2(6) . . ?
F20 C62 C58 113.5(6) . . ?
F24 C63 F23 108.2(7) . . ?
F24 C63 F22 104.4(6) . . ?
F23 C63 F22 103.2(6) . . ?
F24 C63 C60 114.9(6) . . ?
F23 C63 C60 112.7(6) . . ?
F22 C63 C60 112.5(6) . . ?
C56 B1 C48 112.7(5) . . ?
C56 B1 C40 104.6(5) . . ?
C48 B1 C40 115.0(5) . . ?
C56 B1 C32 112.5(5) . . ?
C48 B1 C32 102.0(5) . . ?
C40 B1 C32 110.2(5) . . ?
C18 Ir1 C19 94.8(3) . . ?
C18 Ir1 C1 115.4(3) . . ?
C19 Ir1 C1 149.8(3) . . ?
C18 Ir1 P1 98.4(2) . . ?
C19 Ir1 P1 93.0(3) . . ?
C1 Ir1 P1 82.53(17) . . ?
C18 Ir1 P2 98.6(2) . . ?
C19 Ir1 P2 94.2(3) . . ?
C1 Ir1 P2 82.44(18) . . ?
P1 Ir1 P2 160.98(6) . . ?
C3 P1 C20 108.4(4) . . ?
C3 P1 C23 108.3(4) . . ?
C20 P1 C23 106.9(4) . . ?
C3 P1 Ir1 102.1(2) . . ?
C20 P1 Ir1 118.8(3) . . ?
C23 P1 Ir1 111.9(3) . . ?
C11 P2 C29 107.7(3) . . ?
C11 P2 C26 108.8(4) . . ?
C29 P2 C26 106.0(4) . . ?
C11 P2 Ir1 101.4(2) . . ?
C29 P2 Ir1 114.5(3) . . ?
C26 P2 Ir1 118.0(3) . . ?
C9 S1 C2 91.8(3) . . ?
C17 S2 C10 91.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.128

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 442 178 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_js10
_database_code_depnum_ccdc_archive 'CCDC 1485354'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H54 Cl3 Ir N2 O P2'
_chemical_formula_sum            'C36 H54 Cl3 Ir N2 O P2'
_chemical_formula_weight         891.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   11.3542(2)
_cell_length_b                   28.9341(3)
_cell_length_c                   11.62320(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3818.50(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2630
_cell_measurement_theta_min      35.83
_cell_measurement_theta_max      72.02

_exptl_crystal_description       plate
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    9.721
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_T_max  0.5864
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15836
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_max         67.488
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.855
_reflns_number_total             5882
_reflns_number_gt                5072
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.643
_reflns_Friedel_fraction_max     0.708
_reflns_Friedel_fraction_full    0.708

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  5.3.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²] 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 1787 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5882
_refine_ls_number_parameters     470
_refine_ls_number_restraints     657
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6677(6) 0.3508(2) 0.5005(13) 0.0253(14) Uani 1 1 d . U . . .
C2 C 0.7659(9) 0.3362(3) 0.5701(7) 0.0305(19) Uani 1 1 d . U . . .
C3 C 0.8242(9) 0.3677(3) 0.6417(8) 0.033(2) Uani 1 1 d . U . . .
C4 C 0.9208(11) 0.3557(4) 0.7077(10) 0.045(3) Uani 1 1 d . U . . .
H4 H 0.9600 0.3783 0.7529 0.054 Uiso 1 1 calc R U . . .
C5 C 0.9610(12) 0.3092(4) 0.7074(10) 0.045(3) Uani 1 1 d . U . . .
C6 C 0.9033(10) 0.2769(3) 0.6334(9) 0.043(2) Uani 1 1 d . U . . .
H6 H 0.9310 0.2460 0.6281 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8066(9) 0.2909(3) 0.5696(8) 0.035(2) Uani 1 1 d . U . . .
C13 C 0.6998(10) 0.4392(3) 0.7780(8) 0.041(2) Uani 1 1 d . U . . .
H13 H 0.6585 0.4696 0.7715 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6060(14) 0.4038(6) 0.8154(16) 0.063(5) Uani 1 1 d . U . . .
H14A H 0.6447 0.3750 0.8388 0.095 Uiso 1 1 calc R U . . .
H14B H 0.5527 0.3975 0.7509 0.095 Uiso 1 1 calc R U . . .
H14C H 0.5609 0.4162 0.8802 0.095 Uiso 1 1 calc R U . . .
C15 C 0.7921(12) 0.4449(4) 0.8710(10) 0.060(3) Uani 1 1 d . U . . .
H15A H 0.7556 0.4581 0.9399 0.091 Uiso 1 1 calc R U . . .
H15B H 0.8544 0.4655 0.8434 0.091 Uiso 1 1 calc R U . . .
H15C H 0.8260 0.4147 0.8897 0.091 Uiso 1 1 calc R U . . .
C16 C 0.8773(9) 0.4651(3) 0.6053(9) 0.038(2) Uani 1 1 d . U . . .
H16 H 0.9373 0.4609 0.6674 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9339(8) 0.4535(3) 0.4905(14) 0.049(3) Uani 1 1 d . U . . .
H17A H 0.8736 0.4533 0.4303 0.073 Uiso 1 1 calc R U . . .
H17B H 0.9709 0.4229 0.4951 0.073 Uiso 1 1 calc R U . . .
H17C H 0.9938 0.4767 0.4722 0.073 Uiso 1 1 calc R U . . .
C18 C 0.8363(11) 0.5149(3) 0.6062(10) 0.054(3) Uani 1 1 d . U . . .
H18A H 0.9018 0.5351 0.5841 0.081 Uiso 1 1 calc R U . . .
H18B H 0.8093 0.5231 0.6836 0.081 Uiso 1 1 calc R U . . .
H18C H 0.7714 0.5187 0.5514 0.081 Uiso 1 1 calc R U . . .
C19 C 0.6131(9) 0.3129(3) 0.4376(7) 0.0261(17) Uani 1 1 d . U . . .
C20 C 0.5114(8) 0.3209(3) 0.3715(7) 0.0271(18) Uani 1 1 d . U . . .
C21 C 0.4505(9) 0.2852(3) 0.3227(7) 0.032(2) Uani 1 1 d . U . . .
H21 H 0.3810 0.2915 0.2800 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4901(10) 0.2385(3) 0.3351(8) 0.038(2) Uani 1 1 d . U . . .
C23 C 0.5946(9) 0.2310(3) 0.3949(8) 0.037(2) Uani 1 1 d . U . . .
H23 H 0.6260 0.2007 0.4008 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6531(9) 0.2677(3) 0.4460(8) 0.035(2) Uani 1 1 d . U . . .
C25 C 0.4478(13) 0.1544(3) 0.3265(10) 0.047(3) Uani 1 1 d . U . . .
H25A H 0.3738 0.1376 0.3433 0.056 Uiso 1 1 calc R U . . .
H25B H 0.4976 0.1533 0.3963 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5100(12) 0.1311(3) 0.2309(10) 0.055(3) Uani 1 1 d . U . . .
H26A H 0.5263 0.0985 0.2515 0.066 Uiso 1 1 calc R U . . .
H26B H 0.5861 0.1467 0.2160 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4332(11) 0.1330(4) 0.1232(10) 0.053(3) Uani 1 1 d . U . . .
H27A H 0.3629 0.1132 0.1346 0.064 Uiso 1 1 calc R U . . .
H27B H 0.4780 0.1206 0.0570 0.064 Uiso 1 1 calc R U . . .
C28 C 0.3938(12) 0.1823(4) 0.0964(9) 0.057(3) Uani 1 1 d . U . . .
H28A H 0.4624 0.2006 0.0701 0.069 Uiso 1 1 calc R U . . .
H28B H 0.3354 0.1817 0.0331 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3405(11) 0.2050(3) 0.1991(9) 0.051(3) Uani 1 1 d . U . . .
H29A H 0.3236 0.2378 0.1813 0.061 Uiso 1 1 calc R U . . .
H29B H 0.2651 0.1896 0.2181 0.061 Uiso 1 1 calc R U . . .
C30 C 0.3147(9) 0.3821(3) 0.4173(8) 0.033(2) Uani 1 1 d . U . . .
H30 H 0.2712 0.3616 0.3625 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3020(10) 0.3620(4) 0.5381(8) 0.049(3) Uani 1 1 d . U . . .
H31A H 0.3431 0.3819 0.5933 0.073 Uiso 1 1 calc R U . . .
H31B H 0.3365 0.3310 0.5402 0.073 Uiso 1 1 calc R U . . .
H31C H 0.2184 0.3603 0.5585 0.073 Uiso 1 1 calc R U . . .
C32 C 0.2626(10) 0.4301(3) 0.4099(10) 0.050(3) Uani 1 1 d . U . . .
H32A H 0.1782 0.4287 0.4272 0.076 Uiso 1 1 calc R U . . .
H32B H 0.2740 0.4423 0.3321 0.076 Uiso 1 1 calc R U . . .
H32C H 0.3018 0.4503 0.4656 0.076 Uiso 1 1 calc R U . . .
C33 C 0.4730(9) 0.4037(3) 0.2249(8) 0.034(2) Uani 1 1 d . U . . .
H33 H 0.4586 0.4378 0.2279 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3787(9) 0.3830(3) 0.1443(8) 0.041(2) Uani 1 1 d . U . . .
H34A H 0.3898 0.3952 0.0663 0.061 Uiso 1 1 calc R U . . .
H34B H 0.3002 0.3914 0.1722 0.061 Uiso 1 1 calc R U . . .
H34C H 0.3864 0.3493 0.1430 0.061 Uiso 1 1 calc R U . . .
C35 C 0.5950(11) 0.3970(6) 0.1762(14) 0.049(3) Uani 1 1 d . U . . .
H35A H 0.6075 0.3642 0.1591 0.074 Uiso 1 1 calc R U . . .
H35B H 0.6536 0.4073 0.2325 0.074 Uiso 1 1 calc R U . . .
H35C H 0.6032 0.4151 0.1054 0.074 Uiso 1 1 calc R U . . .
C36 C 0.6956(12) 0.5134(4) 0.2543(10) 0.059(3) Uani 1 1 d . U . . .
H36A H 0.6316 0.5170 0.1971 0.071 Uiso 1 1 calc R U . . .
H36B H 0.6694 0.4908 0.3130 0.071 Uiso 1 1 calc R U . . .
Cl1 Cl 0.52600(19) 0.48963(6) 0.5150(3) 0.0340(5) Uani 1 1 d . U . . .
Cl2 Cl 0.8243(3) 0.49236(12) 0.1848(3) 0.0702(9) Uani 1 1 d . U . . .
Cl3 Cl 0.7236(4) 0.56671(12) 0.3201(3) 0.0884(13) Uani 1 1 d . U . . .
Ir1 Ir 0.60716(3) 0.41276(2) 0.50062(5) 0.02325(8) Uani 1 1 d . U . . .
N2 N 0.4204(9) 0.2024(3) 0.2991(9) 0.048(3) Uani 1 1 d . U . . .
O1 O 0.7522(5) 0.25638(16) 0.5076(9) 0.0402(14) Uani 1 1 d . U . . .
P1 P 0.7542(2) 0.42504(7) 0.6320(2) 0.0286(5) Uani 1 1 d . U . . .
P2 P 0.4713(2) 0.38261(6) 0.37575(18) 0.0229(4) Uani 1 1 d . U . . .
C8A C 1.0689(16) 0.2452(5) 0.8068(16) 0.050(3) Uani 0.628(16) 1 d D U P A 1
H8A1 H 0.9943 0.2275 0.8083 0.060 Uiso 0.628(16) 1 calc R U P A 1
H8A2 H 1.1162 0.2339 0.7411 0.060 Uiso 0.628(16) 1 calc R U P A 1
C10A C 1.2334(16) 0.2666(6) 0.9289(15) 0.053(2) Uani 0.628(16) 1 d D U P A 1
H10A H 1.2936 0.2593 0.8700 0.064 Uiso 0.628(16) 1 calc R U P A 1
H10B H 1.2685 0.2607 1.0055 0.064 Uiso 0.628(16) 1 calc R U P A 1
C11A C 1.200(2) 0.3161(5) 0.9199(17) 0.053(2) Uani 0.628(16) 1 d D U P A 1
H11A H 1.2699 0.3361 0.9319 0.063 Uiso 0.628(16) 1 calc R U P A 1
H11B H 1.1397 0.3241 0.9777 0.063 Uiso 0.628(16) 1 calc R U P A 1
C12A C 1.1507(18) 0.3220(5) 0.7952(16) 0.052(3) Uani 0.628(16) 1 d D U P A 1
H12A H 1.1331 0.3549 0.7794 0.062 Uiso 0.628(16) 1 calc R U P A 1
H12B H 1.2087 0.3110 0.7378 0.062 Uiso 0.628(16) 1 calc R U P A 1
C9A C 1.1332(18) 0.2367(5) 0.9131(17) 0.053(2) Uani 0.628(16) 1 d D U P A 1
H9A1 H 1.0788 0.2407 0.9789 0.063 Uiso 0.628(16) 1 calc R U P A 1
H9A2 H 1.1605 0.2042 0.9135 0.063 Uiso 0.628(16) 1 calc R U P A 1
C10B C 1.263(3) 0.2773(10) 0.898(3) 0.053(3) Uani 0.372(16) 1 d D U P A 2
H10C H 1.2675 0.2736 0.9830 0.064 Uiso 0.372(16) 1 calc R U P A 2
H10D H 1.3437 0.2712 0.8692 0.064 Uiso 0.372(16) 1 calc R U P A 2
C8B C 1.107(3) 0.2561(9) 0.767(3) 0.052(3) Uani 0.372(16) 1 d D U P A 2
H8B1 H 1.1438 0.2486 0.6917 0.063 Uiso 0.372(16) 1 calc R U P A 2
H8B2 H 1.0352 0.2369 0.7720 0.063 Uiso 0.372(16) 1 calc R U P A 2
C12B C 1.127(3) 0.3353(8) 0.829(3) 0.051(3) Uani 0.372(16) 1 d D U P A 2
H12C H 1.0726 0.3444 0.8921 0.061 Uiso 0.372(16) 1 calc R U P A 2
H12D H 1.1419 0.3628 0.7811 0.061 Uiso 0.372(16) 1 calc R U P A 2
C11B C 1.247(3) 0.3175(8) 0.882(3) 0.053(3) Uani 0.372(16) 1 d D U P A 2
H11C H 1.3105 0.3286 0.8315 0.063 Uiso 0.372(16) 1 calc R U P A 2
H11D H 1.2567 0.3333 0.9572 0.063 Uiso 0.372(16) 1 calc R U P A 2
C9B C 1.189(3) 0.2379(8) 0.857(3) 0.052(3) Uani 0.372(16) 1 d D U P A 2
H9B1 H 1.1442 0.2245 0.9211 0.062 Uiso 0.372(16) 1 calc R U P A 2
H9B2 H 1.2403 0.2135 0.8234 0.062 Uiso 0.372(16) 1 calc R U P A 2
N1A N 1.042(3) 0.2941(6) 0.789(3) 0.042(4) Uani 0.68(9) 1 d . U P A 1
N1B N 1.071(5) 0.2983(14) 0.758(5) 0.043(5) Uani 0.32(9) 1 d . U 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
C1 C2 1.440(13) . ?
C1 C19 1.455(12) . ?
C1 Ir1 1.921(6) . ?
C2 C7 1.390(12) . ?
C2 C3 1.400(12) . ?
C3 C4 1.383(14) . ?
C3 P1 1.844(9) . ?
C4 C5 1.420(15) . ?
C4 H4 0.9500 . ?
C5 N1A 1.40(2) . ?
C5 N1B 1.42(4) . ?
C5 C6 1.429(14) . ?
C6 C7 1.385(13) . ?
C6 H6 0.9500 . ?
C7 O1 1.378(11) . ?
C13 C15 1.515(14) . ?
C13 C14 1.540(18) . ?
C13 P1 1.852(9) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.515(13) . ?
C16 C17 1.518(17) . ?
C16 P1 1.841(10) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.389(11) . ?
C19 C20 1.407(12) . ?
C20 C21 1.365(11) . ?
C20 P2 1.843(8) . ?
C21 C22 1.433(11) . ?
C21 H21 0.9500 . ?
C22 N2 1.376(13) . ?
C22 C23 1.392(13) . ?
C23 C24 1.384(13) . ?
C23 H23 0.9500 . ?
C24 O1 1.374(11) . ?
C25 N2 1.459(12) . ?
C25 C26 1.479(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.526(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.528(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.490(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N2 1.476(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.512(13) . ?
C30 C31 1.526(13) . ?
C30 P2 1.843(10) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.509(15) . ?
C33 C34 1.543(13) . ?
C33 P2 1.856(9) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Cl3 1.751(12) . ?
C36 Cl2 1.777(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Cl1 Ir1 2.4133(17) . ?
Ir1 P1 2.290(2) . ?
Ir1 P2 2.291(2) . ?
C8A C9A 1.46(2) . ?
C8A N1A 1.46(2) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C10A C9A 1.44(2) . ?
C10A C11A 1.48(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.56(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A N1A 1.47(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10B C11B 1.19(4) . ?
C10B C9B 1.50(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C8B N1B 1.29(5) . ?
C8B C9B 1.50(4) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C12B N1B 1.49(5) . ?
C12B C11B 1.58(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C9B H9B1 0.9900 . ?
C9B H9B2 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
C2 C1 C19 113.1(6) . . ?
C2 C1 Ir1 123.4(7) . . ?
C19 C1 Ir1 123.4(7) . . ?
C7 C2 C3 117.3(9) . . ?
C7 C2 C1 122.1(8) . . ?
C3 C2 C1 120.6(8) . . ?
C4 C3 C2 122.8(9) . . ?
C4 C3 P1 127.0(7) . . ?
C2 C3 P1 110.2(7) . . ?
C3 C4 C5 119.4(10) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1A C5 C4 120.3(12) . . ?
N1B C5 C4 119.6(19) . . ?
N1A C5 C6 120.7(12) . . ?
N1B C5 C6 120.6(19) . . ?
C4 C5 C6 118.3(11) . . ?
C7 C6 C5 119.6(9) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O1 C7 C6 115.0(8) . . ?
O1 C7 C2 122.4(9) . . ?
C6 C7 C2 122.5(9) . . ?
C15 C13 C14 110.5(10) . . ?
C15 C13 P1 116.5(8) . . ?
C14 C13 P1 110.1(9) . . ?
C15 C13 H13 106.4 . . ?
C14 C13 H13 106.4 . . ?
P1 C13 H13 106.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 110.2(9) . . ?
C18 C16 P1 111.4(8) . . ?
C17 C16 P1 109.3(6) . . ?
C18 C16 H16 108.6 . . ?
C17 C16 H16 108.6 . . ?
P1 C16 H16 108.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.5(8) . . ?
C24 C19 C1 122.4(8) . . ?
C20 C19 C1 120.0(7) . . ?
C21 C20 C19 121.2(8) . . ?
C21 C20 P2 128.2(7) . . ?
C19 C20 P2 110.3(6) . . ?
C20 C21 C22 120.9(9) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
N2 C22 C23 121.7(8) . . ?
N2 C22 C21 120.3(9) . . ?
C23 C22 C21 117.6(8) . . ?
C24 C23 C22 120.3(8) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
O1 C24 C23 115.7(8) . . ?
O1 C24 C19 121.9(8) . . ?
C23 C24 C19 122.4(9) . . ?
N2 C25 C26 111.8(10) . . ?
N2 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N2 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 109.1(10) . . ?
C25 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 C27 C28 111.6(9) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 111.5(9) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
N2 C29 C28 111.1(10) . . ?
N2 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
N2 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C32 C30 C31 111.4(9) . . ?
C32 C30 P2 110.8(7) . . ?
C31 C30 P2 109.6(8) . . ?
C32 C30 H30 108.3 . . ?
C31 C30 H30 108.3 . . ?
P2 C30 H30 108.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 111.0(10) . . ?
C35 C33 P2 108.8(8) . . ?
C34 C33 P2 116.1(7) . . ?
C35 C33 H33 106.8 . . ?
C34 C33 H33 106.8 . . ?
P2 C33 H33 106.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl3 C36 Cl2 110.5(7) . . ?
Cl3 C36 H36A 109.5 . . ?
Cl2 C36 H36A 109.5 . . ?
Cl3 C36 H36B 109.5 . . ?
Cl2 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C1 Ir1 P1 83.4(3) . . ?
C1 Ir1 P2 83.4(3) . . ?
P1 Ir1 P2 166.51(7) . . ?
C1 Ir1 Cl1 175.8(4) . . ?
P1 Ir1 Cl1 95.12(8) . . ?
P2 Ir1 Cl1 97.92(8) . . ?
C22 N2 C25 122.2(10) . . ?
C22 N2 C29 123.7(8) . . ?
C25 N2 C29 110.5(9) . . ?
C24 O1 C7 117.9(6) . . ?
C16 P1 C3 104.5(5) . . ?
C16 P1 C13 105.6(5) . . ?
C3 P1 C13 106.6(4) . . ?
C16 P1 Ir1 122.6(3) . . ?
C3 P1 Ir1 102.4(3) . . ?
C13 P1 Ir1 113.7(4) . . ?
C30 P2 C20 103.7(4) . . ?
C30 P2 C33 105.1(5) . . ?
C20 P2 C33 106.9(4) . . ?
C30 P2 Ir1 119.1(3) . . ?
C20 P2 Ir1 102.7(3) . . ?
C33 P2 Ir1 117.8(3) . . ?
C9A C8A N1A 112.7(14) . . ?
C9A C8A H8A1 109.1 . . ?
N1A C8A H8A1 109.1 . . ?
C9A C8A H8A2 109.1 . . ?
N1A C8A H8A2 109.1 . . ?
H8A1 C8A H8A2 107.8 . . ?
C9A C10A C11A 111.8(15) . . ?
C9A C10A H10A 109.3 . . ?
C11A C10A H10A 109.3 . . ?
C9A C10A H10B 109.3 . . ?
C11A C10A H10B 109.3 . . ?
H10A C10A H10B 107.9 . . ?
C10A C11A C12A 105.2(14) . . ?
C10A C11A H11A 110.7 . . ?
C12A C11A H11A 110.7 . . ?
C10A C11A H11B 110.7 . . ?
C12A C11A H11B 110.7 . . ?
H11A C11A H11B 108.8 . . ?
N1A C12A C11A 106.4(17) . . ?
N1A C12A H12A 110.4 . . ?
C11A C12A H12A 110.4 . . ?
N1A C12A H12B 110.4 . . ?
C11A C12A H12B 110.4 . . ?
H12A C12A H12B 108.6 . . ?
C10A C9A C8A 113.7(13) . . ?
C10A C9A H9A1 108.8 . . ?
C8A C9A H9A1 108.8 . . ?
C10A C9A H9A2 108.8 . . ?
C8A C9A H9A2 108.8 . . ?
H9A1 C9A H9A2 107.7 . . ?
C11B C10B C9B 127(2) . . ?
C11B C10B H10C 105.6 . . ?
C9B C10B H10C 105.6 . . ?
C11B C10B H10D 105.6 . . ?
C9B C10B H10D 105.6 . . ?
H10C C10B H10D 106.1 . . ?
N1B C8B C9B 126(3) . . ?
N1B C8B H8B1 105.9 . . ?
C9B C8B H8B1 105.9 . . ?
N1B C8B H8B2 105.9 . . ?
C9B C8B H8B2 105.9 . . ?
H8B1 C8B H8B2 106.2 . . ?
N1B C12B C11B 110(2) . . ?
N1B C12B H12C 109.6 . . ?
C11B C12B H12C 109.6 . . ?
N1B C12B H12D 109.6 . . ?
C11B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
C10B C11B C12B 121(3) . . ?
C10B C11B H11C 107.1 . . ?
C12B C11B H11C 107.1 . . ?
C10B C11B H11D 107.1 . . ?
C12B C11B H11D 107.1 . . ?
H11C C11B H11D 106.8 . . ?
C10B C9B C8B 108(2) . . ?
C10B C9B H9B1 110.1 . . ?
C8B C9B H9B1 110.1 . . ?
C10B C9B H9B2 110.1 . . ?
C8B C9B H9B2 110.1 . . ?
H9B1 C9B H9B2 108.4 . . ?
C5 N1A C8A 122.2(15) . . ?
C5 N1A C12A 114(2) . . ?
C8A N1A C12A 110.5(17) . . ?
C8B N1B C5 122(4) . . ?
C8B N1B C12B 120(3) . . ?
C5 N1B C12B 116(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
C19 C1 C2 C7 3.8(15) . . . . ?
Ir1 C1 C2 C7 179.0(8) . . . . ?
C19 C1 C2 C3 -176.1(9) . . . . ?
Ir1 C1 C2 C3 -0.9(15) . . . . ?
C7 C2 C3 C4 2.0(16) . . . . ?
C1 C2 C3 C4 -178.2(11) . . . . ?
C7 C2 C3 P1 -178.6(7) . . . . ?
C1 C2 C3 P1 1.2(13) . . . . ?
C2 C3 C4 C5 -2.6(18) . . . . ?
P1 C3 C4 C5 178.1(9) . . . . ?
C3 C4 C5 N1A -167(2) . . . . ?
C3 C4 C5 N1B 169(4) . . . . ?
C3 C4 C5 C6 3.3(19) . . . . ?
N1A C5 C6 C7 167(2) . . . . ?
N1B C5 C6 C7 -169(4) . . . . ?
C4 C5 C6 C7 -3.6(18) . . . . ?
C5 C6 C7 O1 -175.5(10) . . . . ?
C5 C6 C7 C2 3.1(17) . . . . ?
C3 C2 C7 O1 176.2(9) . . . . ?
C1 C2 C7 O1 -3.6(16) . . . . ?
C3 C2 C7 C6 -2.2(16) . . . . ?
C1 C2 C7 C6 177.9(10) . . . . ?
C2 C1 C19 C24 0.3(15) . . . . ?
Ir1 C1 C19 C24 -174.9(8) . . . . ?
C2 C1 C19 C20 175.9(9) . . . . ?
Ir1 C1 C19 C20 0.8(15) . . . . ?
C24 C19 C20 C21 3.6(14) . . . . ?
C1 C19 C20 C21 -172.2(10) . . . . ?
C24 C19 C20 P2 178.2(7) . . . . ?
C1 C19 C20 P2 2.3(12) . . . . ?
C19 C20 C21 C22 -1.5(15) . . . . ?
P2 C20 C21 C22 -175.1(8) . . . . ?
C20 C21 C22 N2 171.3(10) . . . . ?
C20 C21 C22 C23 -2.2(15) . . . . ?
N2 C22 C23 C24 -169.6(10) . . . . ?
C21 C22 C23 C24 3.8(15) . . . . ?
C22 C23 C24 O1 176.9(9) . . . . ?
C22 C23 C24 C19 -1.8(16) . . . . ?
C20 C19 C24 O1 179.4(9) . . . . ?
C1 C19 C24 O1 -4.9(16) . . . . ?
C20 C19 C24 C23 -2.0(15) . . . . ?
C1 C19 C24 C23 173.8(10) . . . . ?
N2 C25 C26 C27 -58.7(13) . . . . ?
C25 C26 C27 C28 52.8(14) . . . . ?
C26 C27 C28 C29 -51.0(15) . . . . ?
C27 C28 C29 N2 53.3(14) . . . . ?
C23 C22 N2 C25 3.4(18) . . . . ?
C21 C22 N2 C25 -169.9(10) . . . . ?
C23 C22 N2 C29 -153.4(11) . . . . ?
C21 C22 N2 C29 33.3(17) . . . . ?
C26 C25 N2 C22 -97.4(14) . . . . ?
C26 C25 N2 C29 62.2(14) . . . . ?
C28 C29 N2 C22 100.7(13) . . . . ?
C28 C29 N2 C25 -58.5(13) . . . . ?
C23 C24 O1 C7 -173.5(9) . . . . ?
C19 C24 O1 C7 5.2(15) . . . . ?
C6 C7 O1 C24 177.6(9) . . . . ?
C2 C7 O1 C24 -1.0(15) . . . . ?
C18 C16 P1 C3 -174.6(8) . . . . ?
C17 C16 P1 C3 63.3(8) . . . . ?
C18 C16 P1 C13 -62.3(9) . . . . ?
C17 C16 P1 C13 175.6(8) . . . . ?
C18 C16 P1 Ir1 70.0(8) . . . . ?
C17 C16 P1 Ir1 -52.0(8) . . . . ?
C4 C3 P1 C16 49.6(11) . . . . ?
C2 C3 P1 C16 -129.8(7) . . . . ?
C4 C3 P1 C13 -61.9(12) . . . . ?
C2 C3 P1 C13 118.7(8) . . . . ?
C4 C3 P1 Ir1 178.4(10) . . . . ?
C2 C3 P1 Ir1 -1.0(8) . . . . ?
C15 C13 P1 C16 -46.4(9) . . . . ?
C14 C13 P1 C16 -173.2(9) . . . . ?
C15 C13 P1 C3 64.3(9) . . . . ?
C14 C13 P1 C3 -62.4(10) . . . . ?
C15 C13 P1 Ir1 176.4(7) . . . . ?
C14 C13 P1 Ir1 49.7(10) . . . . ?
C32 C30 P2 C20 -172.6(7) . . . . ?
C31 C30 P2 C20 64.1(7) . . . . ?
C32 C30 P2 C33 -60.5(8) . . . . ?
C31 C30 P2 C33 176.1(6) . . . . ?
C32 C30 P2 Ir1 74.2(8) . . . . ?
C31 C30 P2 Ir1 -49.2(7) . . . . ?
C21 C20 P2 C30 45.8(10) . . . . ?
C19 C20 P2 C30 -128.3(7) . . . . ?
C21 C20 P2 C33 -65.0(10) . . . . ?
C19 C20 P2 C33 120.9(7) . . . . ?
C21 C20 P2 Ir1 170.4(8) . . . . ?
C19 C20 P2 Ir1 -3.7(7) . . . . ?
C35 C33 P2 C30 -169.7(8) . . . . ?
C34 C33 P2 C30 -43.6(8) . . . . ?
C35 C33 P2 C20 -59.9(9) . . . . ?
C34 C33 P2 C20 66.2(8) . . . . ?
C35 C33 P2 Ir1 54.9(9) . . . . ?
C34 C33 P2 Ir1 -179.1(6) . . . . ?
C9A C10A C11A C12A -61(2) . . . . ?
C10A C11A C12A N1A 65(2) . . . . ?
C11A C10A C9A C8A 54(2) . . . . ?
N1A C8A C9A C10A -49(3) . . . . ?
C9B C10B C11B C12B 11(7) . . . . ?
N1B C12B C11B C10B -26(6) . . . . ?
C11B C10B C9B C8B 14(6) . . . . ?
N1B C8B C9B C10B -25(6) . . . . ?
C4 C5 N1A C8A 168(2) . . . . ?
C6 C5 N1A C8A -2(4) . . . . ?
C4 C5 N1A C12A -54(3) . . . . ?
C6 C5 N1A C12A 135.4(17) . . . . ?
C9A C8A N1A C5 -166(3) . . . . ?
C9A C8A N1A C12A 55(3) . . . . ?
C11A C12A N1A C5 154(2) . . . . ?
C11A C12A N1A C8A -63(3) . . . . ?
C9B C8B N1B C5 -153(4) . . . . ?
C9B C8B N1B C12B 10(9) . . . . ?
C4 C5 N1B C8B 175(5) . . . . ?
C6 C5 N1B C8B -19(8) . . . . ?
C4 C5 N1B C12B 12(7) . . . . ?
C6 C5 N1B C12B 177(3) . . . . ?
C11B C12B N1B C8B 15(8) . . . . ?
C11B C12B N1B C5 179(4) . . . . ?

_refine_diff_density_max         0.732
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.090

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_dsjl87_0m
_database_code_depnum_ccdc_archive 'CCDC 1485355'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H44 Cl O P2 Rh '
_chemical_formula_sum            'C30 H44 Cl O P2 Rh'
_chemical_formula_weight         620.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2218(3)
_cell_length_b                   22.3093(6)
_cell_length_c                   14.3694(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.2020(10)
_cell_angle_gamma                90
_cell_volume                     2944.07(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      72.35

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    6.702
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5485
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16094
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.669
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5164
_reflns_number_gt                4741
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  5.1.5'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+6.8677P] 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         5164
_refine_ls_number_parameters     378
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.027
_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
C1 C 0.6733(4) 0.08018(16) 0.9144(2) 0.0189(7) Uani 1 1 d . . . . .
C2 C 0.5528(4) 0.09287(17) 0.8444(3) 0.0218(7) Uani 1 1 d . . . . .
C3 C 0.7194(4) 0.01560(16) 0.9036(2) 0.0193(7) Uani 1 1 d . . . . .
C4 C 0.7872(4) -0.00231(17) 0.8247(2) 0.0201(7) Uani 1 1 d . . . . .
C5 C 0.8235(4) -0.06247(18) 0.8129(3) 0.0274(8) Uani 1 1 d . . . . .
H5 H 0.8708 -0.0737 0.7611 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7904(5) -0.10546(18) 0.8766(3) 0.0311(9) Uani 1 1 d . . . . .
H6 H 0.8178 -0.1452 0.8690 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7162(4) -0.08887(18) 0.9515(3) 0.0275(8) Uani 1 1 d . . . . .
H7 H 0.6903 -0.1178 0.9936 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6800(4) -0.02936(17) 0.9647(3) 0.0240(8) Uani 1 1 d . . . . .
H8 H 0.6286 -0.0190 1.0151 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6612(4) 0.10964(17) 1.0071(3) 0.0213(7) Uani 1 1 d . . . . .
C18 C 0.6108(4) 0.16980(17) 1.0095(3) 0.0221(7) Uani 1 1 d . . . . .
C19 C 0.5703(4) 0.19387(18) 1.0931(3) 0.0271(8) Uani 1 1 d . . . . .
H19 H 0.5301 0.2321 1.0932 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5889(5) 0.1619(2) 1.1752(3) 0.0315(9) Uani 1 1 d . . . . .
H20 H 0.5574 0.1776 1.2299 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6553(5) 0.1061(2) 1.1755(3) 0.0318(9) Uani 1 1 d . . . . .
H21 H 0.6758 0.0857 1.2316 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6912(4) 0.08047(18) 1.0930(3) 0.0265(8) Uani 1 1 d . . . . .
H22 H 0.7361 0.0431 1.0946 0.032 Uiso 1 1 calc R U . . .
C23 C 0.8094(5) 0.25967(19) 0.9524(3) 0.0321(9) Uani 1 1 d . . . . .
C24 C 0.9164(6) 0.2146(3) 1.0038(5) 0.0649(18) Uani 1 1 d . . . . .
H24A H 0.9431 0.1846 0.9607 0.097 Uiso 1 1 calc R U . . .
H24B H 0.8704 0.1959 1.0536 0.097 Uiso 1 1 calc R U . . .
H24C H 1.0021 0.2355 1.0292 0.097 Uiso 1 1 calc R U . . .
C25 C 0.8784(8) 0.2893(3) 0.8736(4) 0.077(2) Uani 1 1 d . . . . .
H25A H 0.8097 0.3160 0.8412 0.115 Uiso 1 1 calc R U . . .
H25B H 0.9071 0.2592 0.8311 0.115 Uiso 1 1 calc R U . . .
H25C H 0.9625 0.3114 0.8982 0.115 Uiso 1 1 calc R U . . .
C26 C 0.7781(6) 0.3059(2) 1.0256(4) 0.0500(13) Uani 1 1 d . . . . .
H26A H 0.8666 0.3263 1.0470 0.075 Uiso 1 1 calc R U . . .
H26B H 0.7392 0.2863 1.0773 0.075 Uiso 1 1 calc R U . . .
H26C H 0.7086 0.3345 0.9987 0.075 Uiso 1 1 calc R U . . .
C27 C 0.4788(4) 0.26177(18) 0.8698(3) 0.0279(8) Uani 1 1 d . . . . .
C28 C 0.3720(6) 0.2199(3) 0.8147(5) 0.0612(16) Uani 1 1 d . . . . .
H28A H 0.2929 0.2429 0.7849 0.092 Uiso 1 1 calc R U . . .
H28B H 0.3348 0.1913 0.8565 0.092 Uiso 1 1 calc R U . . .
H28C H 0.4211 0.1992 0.7682 0.092 Uiso 1 1 calc R U . . .
C29 C 0.5221(7) 0.3086(3) 0.8025(5) 0.074(2) Uani 1 1 d . . . . .
H29A H 0.4375 0.3308 0.7787 0.110 Uiso 1 1 calc R U . . .
H29B H 0.5649 0.2896 0.7517 0.110 Uiso 1 1 calc R U . . .
H29C H 0.5915 0.3354 0.8342 0.110 Uiso 1 1 calc R U . . .
C30 C 0.4031(8) 0.2899(4) 0.9473(4) 0.075(2) Uani 1 1 d . . . . .
H30A H 0.4710 0.3142 0.9852 0.112 Uiso 1 1 calc R U . . .
H30B H 0.3659 0.2590 0.9851 0.112 Uiso 1 1 calc R U . . .
H30C H 0.3241 0.3144 0.9211 0.112 Uiso 1 1 calc R U . . .
Cl1 Cl 0.74247(14) 0.20755(5) 0.67852(7) 0.0402(3) Uani 1 1 d . . . . .
O1 O 0.4298(3) 0.08063(13) 0.8188(2) 0.0299(6) Uani 1 1 d . . . . .
P1 P 0.81401(9) 0.05634(4) 0.73860(6) 0.01675(19) Uani 1 1 d . . . . .
P2 P 0.64345(10) 0.21392(4) 0.90649(6) 0.0196(2) Uani 1 1 d . . . . .
Rh1 Rh 0.71001(3) 0.13974(2) 0.80430(2) 0.01704(11) Uani 1 1 d . . . . .
C9 C 0.7242(4) 0.02871(18) 0.6228(3) 0.0281(8) Uani 1 1 d D . . . .
C13 C 1.0175(4) 0.06418(18) 0.7398(3) 0.0262(8) Uani 1 1 d D . . . .
C10A C 0.5629(8) 0.0395(5) 0.6289(6) 0.042(2) Uani 0.600(14) 1 d D U P A 1
H10A H 0.5079 0.0177 0.5801 0.063 Uiso 0.600(14) 1 calc R U P A 1
H10B H 0.5425 0.0816 0.6218 0.063 Uiso 0.600(14) 1 calc R U P A 1
H10C H 0.5362 0.0262 0.6885 0.063 Uiso 0.600(14) 1 calc R U P A 1
C11A C 0.7755(12) 0.0723(3) 0.5458(5) 0.034(2) Uani 0.600(14) 1 d D U P A 1
H11A H 0.8722 0.0616 0.5322 0.050 Uiso 0.600(14) 1 calc R U P A 1
H11B H 0.7751 0.1128 0.5683 0.050 Uiso 0.600(14) 1 calc R U P A 1
H11C H 0.7103 0.0689 0.4900 0.050 Uiso 0.600(14) 1 calc R U P A 1
C12A C 0.7568(15) -0.0350(4) 0.5949(8) 0.042(3) Uani 0.600(14) 1 d D U P A 1
H12A H 0.7038 -0.0624 0.6305 0.063 Uiso 0.600(14) 1 calc R U P A 1
H12B H 0.8593 -0.0426 0.6068 0.063 Uiso 0.600(14) 1 calc R U P A 1
H12C H 0.7279 -0.0404 0.5295 0.063 Uiso 0.600(14) 1 calc R U P A 1
C12B C 0.5771(12) -0.0021(8) 0.6486(8) 0.040(4) Uani 0.400(14) 1 d D U P A 2
H12D H 0.5292 0.0237 0.6898 0.061 Uiso 0.400(14) 1 calc R U P A 2
H12E H 0.5991 -0.0397 0.6790 0.061 Uiso 0.400(14) 1 calc R U P A 2
H12F H 0.5142 -0.0087 0.5925 0.061 Uiso 0.400(14) 1 calc R U P A 2
C10B C 0.6838(19) 0.0802(5) 0.5588(8) 0.042(4) Uani 0.400(14) 1 d D U P A 2
H10D H 0.7610 0.1092 0.5633 0.063 Uiso 0.400(14) 1 calc R U P A 2
H10E H 0.5960 0.0984 0.5763 0.063 Uiso 0.400(14) 1 calc R U P A 2
H10F H 0.6684 0.0659 0.4957 0.063 Uiso 0.400(14) 1 calc R U P A 2
C11B C 0.805(2) -0.0200(7) 0.5727(11) 0.039(4) Uani 0.400(14) 1 d D U P A 2
H11D H 0.7375 -0.0414 0.5302 0.059 Uiso 0.400(14) 1 calc R U P A 2
H11E H 0.8508 -0.0473 0.6179 0.059 Uiso 0.400(14) 1 calc R U P A 2
H11F H 0.8783 -0.0017 0.5385 0.059 Uiso 0.400(14) 1 calc R U P A 2
C14B C 1.091(4) 0.0108(13) 0.6978(18) 0.043(5) Uani 0.53(3) 1 d D U P B 1
H14A H 1.0773 0.0132 0.6309 0.064 Uiso 0.53(3) 1 calc R U P B 1
H14B H 1.0484 -0.0256 0.7182 0.064 Uiso 0.53(3) 1 calc R U P B 1
H14C H 1.1930 0.0113 0.7178 0.064 Uiso 0.53(3) 1 calc R U P B 1
C16B C 1.0713(13) 0.0653(7) 0.8458(7) 0.031(3) Uani 0.53(3) 1 d D U P B 1
H16A H 1.0590 0.0263 0.8722 0.046 Uiso 0.53(3) 1 calc R U P B 1
H16B H 1.0156 0.0941 0.8772 0.046 Uiso 0.53(3) 1 calc R U P B 1
H16C H 1.1724 0.0762 0.8533 0.046 Uiso 0.53(3) 1 calc R U P B 1
C15B C 1.0600(12) 0.1240(6) 0.6971(12) 0.037(3) Uani 0.53(3) 1 d D U P B 1
H15A H 1.1623 0.1239 0.6894 0.056 Uiso 0.53(3) 1 calc R U P B 1
H15B H 1.0383 0.1563 0.7378 0.056 Uiso 0.53(3) 1 calc R U P B 1
H15C H 1.0059 0.1293 0.6374 0.056 Uiso 0.53(3) 1 calc R U P B 1
C14A C 1.103(5) 0.0070(13) 0.726(2) 0.041(5) Uani 0.47(3) 1 d D U P B 2
H14D H 1.2049 0.0165 0.7261 0.061 Uiso 0.47(3) 1 calc R U P B 2
H14E H 1.0697 -0.0109 0.6670 0.061 Uiso 0.47(3) 1 calc R U P B 2
H14F H 1.0895 -0.0206 0.7755 0.061 Uiso 0.47(3) 1 calc R U P B 2
C15A C 1.0506(15) 0.1055(7) 0.6576(12) 0.041(4) Uani 0.47(3) 1 d D U P B 2
H15D H 0.9846 0.1389 0.6541 0.061 Uiso 0.47(3) 1 calc R U P B 2
H15E H 1.0388 0.0833 0.6002 0.061 Uiso 0.47(3) 1 calc R U P B 2
H15F H 1.1489 0.1199 0.6676 0.061 Uiso 0.47(3) 1 calc R U P B 2
C16A C 1.0647(16) 0.0928(10) 0.8335(10) 0.041(4) Uani 0.47(3) 1 d D U P B 2
H16D H 1.0245 0.0707 0.8824 0.061 Uiso 0.47(3) 1 calc R U P B 2
H16E H 1.0305 0.1335 0.8338 0.061 Uiso 0.47(3) 1 calc R U P B 2
H16F H 1.1691 0.0924 0.8436 0.061 Uiso 0.47(3) 1 calc R 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
C1 C2 1.457(5) . ?
C1 C17 1.499(5) . ?
C1 C3 1.514(5) . ?
C1 Rh1 2.116(3) . ?
C2 O1 1.192(5) . ?
C2 Rh1 1.918(4) . ?
C3 C4 1.402(5) . ?
C3 C8 1.402(5) . ?
C4 C5 1.397(5) . ?
C4 P1 1.833(4) . ?
C5 C6 1.379(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C17 C22 1.400(5) . ?
C17 C18 1.422(5) . ?
C18 C19 1.396(5) . ?
C18 P2 1.825(4) . ?
C19 C20 1.376(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C25 1.501(7) . ?
C23 C26 1.521(6) . ?
C23 C24 1.548(7) . ?
C23 P2 1.907(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.502(7) . ?
C27 C30 1.504(7) . ?
C27 C28 1.525(7) . ?
C27 P2 1.891(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Cl1 Rh1 2.3964(10) . ?
P1 C13 1.884(4) . ?
P1 C9 1.893(4) . ?
P1 Rh1 2.3317(9) . ?
P2 Rh1 2.3313(9) . ?
C9 C10B 1.497(10) . ?
C9 C12A 1.514(9) . ?
C9 C10A 1.518(8) . ?
C9 C11B 1.535(11) . ?
C9 C11A 1.578(7) . ?
C9 C12B 1.595(10) . ?
C13 C16A 1.518(10) . ?
C13 C14B 1.520(12) . ?
C13 C14A 1.524(12) . ?
C13 C15B 1.535(9) . ?
C13 C15A 1.550(10) . ?
C13 C16B 1.559(10) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C16B H16A 0.9600 . ?
C16B H16B 0.9600 . ?
C16B H16C 0.9600 . ?
C15B H15A 0.9600 . ?
C15B H15B 0.9600 . ?
C15B H15C 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?

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
C2 C1 C17 114.5(3) . . ?
C2 C1 C3 108.6(3) . . ?
C17 C1 C3 123.5(3) . . ?
C2 C1 Rh1 61.69(19) . . ?
C17 C1 Rh1 114.8(2) . . ?
C3 C1 Rh1 117.1(2) . . ?
O1 C2 C1 144.4(4) . . ?
O1 C2 Rh1 139.1(3) . . ?
C1 C2 Rh1 76.3(2) . . ?
C4 C3 C8 117.5(3) . . ?
C4 C3 C1 120.2(3) . . ?
C8 C3 C1 121.7(3) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 P1 123.7(3) . . ?
C3 C4 P1 116.1(3) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 121.3(3) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
C22 C17 C18 117.1(3) . . ?
C22 C17 C1 123.7(3) . . ?
C18 C17 C1 119.1(3) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 P2 124.5(3) . . ?
C17 C18 P2 114.3(3) . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 121.3(4) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C25 C23 C26 110.1(4) . . ?
C25 C23 C24 110.5(5) . . ?
C26 C23 C24 105.2(4) . . ?
C25 C23 P2 110.9(3) . . ?
C26 C23 P2 113.9(3) . . ?
C24 C23 P2 105.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C30 110.8(5) . . ?
C29 C27 C28 106.8(5) . . ?
C30 C27 C28 108.5(5) . . ?
C29 C27 P2 108.6(3) . . ?
C30 C27 P2 116.3(3) . . ?
C28 C27 P2 105.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 P1 C13 104.81(16) . . ?
C4 P1 C9 106.59(17) . . ?
C13 P1 C9 113.22(17) . . ?
C4 P1 Rh1 102.16(12) . . ?
C13 P1 Rh1 111.61(13) . . ?
C9 P1 Rh1 116.90(13) . . ?
C18 P2 C27 110.06(17) . . ?
C18 P2 C23 101.21(19) . . ?
C27 P2 C23 113.15(19) . . ?
C18 P2 Rh1 101.55(12) . . ?
C27 P2 Rh1 118.41(13) . . ?
C23 P2 Rh1 110.41(13) . . ?
C2 Rh1 C1 41.98(14) . . ?
C2 Rh1 P2 87.04(11) . . ?
C1 Rh1 P2 84.59(10) . . ?
C2 Rh1 P1 92.09(11) . . ?
C1 Rh1 P1 84.33(10) . . ?
P2 Rh1 P1 164.34(3) . . ?
C2 Rh1 Cl1 136.08(12) . . ?
C1 Rh1 Cl1 177.97(10) . . ?
P2 Rh1 Cl1 94.87(3) . . ?
P1 Rh1 Cl1 96.56(3) . . ?
C12A C9 C10A 112.6(6) . . ?
C10B C9 C11B 111.0(8) . . ?
C12A C9 C11A 108.2(6) . . ?
C10A C9 C11A 107.4(6) . . ?
C10B C9 C12B 107.7(9) . . ?
C11B C9 C12B 105.4(8) . . ?
C10B C9 P1 110.8(5) . . ?
C12A C9 P1 117.2(5) . . ?
C10A C9 P1 104.5(4) . . ?
C11B C9 P1 116.8(7) . . ?
C11A C9 P1 106.3(3) . . ?
C12B C9 P1 104.5(4) . . ?
C16A C13 C14A 111.0(13) . . ?
C14B C13 C15B 112.6(16) . . ?
C16A C13 C15A 111.4(8) . . ?
C14A C13 C15A 104.9(15) . . ?
C14B C13 C16B 106.7(10) . . ?
C15B C13 C16B 107.9(7) . . ?
C16A C13 P1 104.6(6) . . ?
C14B C13 P1 113.7(17) . . ?
C14A C13 P1 116.7(19) . . ?
C15B C13 P1 111.5(5) . . ?
C15A C13 P1 108.2(6) . . ?
C16B C13 P1 103.8(5) . . ?
C9 C10A H10A 109.5 . . ?
C9 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9 C11A H11A 109.5 . . ?
C9 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C9 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9 C12A H12A 109.5 . . ?
C9 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C9 C12B H12D 109.5 . . ?
C9 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9 C10B H10D 109.5 . . ?
C9 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9 C11B H11D 109.5 . . ?
C9 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13 C14B H14A 109.5 . . ?
C13 C14B H14B 109.5 . . ?
H14A C14B H14B 109.5 . . ?
C13 C14B H14C 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C13 C16B H16A 109.5 . . ?
C13 C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C13 C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C13 C15B H15A 109.5 . . ?
C13 C15B H15B 109.5 . . ?
H15A C15B H15B 109.5 . . ?
C13 C15B H15C 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

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
C17 C1 C2 O1 -78.3(7) . . . . ?
C3 C1 C2 O1 64.2(7) . . . . ?
Rh1 C1 C2 O1 175.6(6) . . . . ?
C17 C1 C2 Rh1 106.1(3) . . . . ?
C3 C1 C2 Rh1 -111.4(3) . . . . ?
C2 C1 C3 C4 68.8(4) . . . . ?
C17 C1 C3 C4 -152.8(3) . . . . ?
Rh1 C1 C3 C4 1.8(4) . . . . ?
C2 C1 C3 C8 -102.8(4) . . . . ?
C17 C1 C3 C8 35.5(5) . . . . ?
Rh1 C1 C3 C8 -169.9(3) . . . . ?
C8 C3 C4 C5 -5.0(5) . . . . ?
C1 C3 C4 C5 -177.0(3) . . . . ?
C8 C3 C4 P1 171.9(3) . . . . ?
C1 C3 C4 P1 -0.2(4) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
P1 C4 C5 C6 -174.9(3) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
C5 C6 C7 C8 -2.4(6) . . . . ?
C6 C7 C8 C3 -1.0(6) . . . . ?
C4 C3 C8 C7 4.7(5) . . . . ?
C1 C3 C8 C7 176.6(3) . . . . ?
C2 C1 C17 C22 136.1(4) . . . . ?
C3 C1 C17 C22 -0.1(6) . . . . ?
Rh1 C1 C17 C22 -155.2(3) . . . . ?
C2 C1 C17 C18 -41.1(5) . . . . ?
C3 C1 C17 C18 -177.3(3) . . . . ?
Rh1 C1 C17 C18 27.5(4) . . . . ?
C22 C17 C18 C19 -10.6(5) . . . . ?
C1 C17 C18 C19 166.8(3) . . . . ?
C22 C17 C18 P2 156.5(3) . . . . ?
C1 C17 C18 P2 -26.1(4) . . . . ?
C17 C18 C19 C20 5.2(6) . . . . ?
P2 C18 C19 C20 -160.6(3) . . . . ?
C18 C19 C20 C21 3.0(6) . . . . ?
C19 C20 C21 C22 -5.5(7) . . . . ?
C20 C21 C22 C17 -0.4(7) . . . . ?
C18 C17 C22 C21 8.3(6) . . . . ?
C1 C17 C22 C21 -169.0(4) . . . . ?
C5 C4 P1 C13 -68.0(3) . . . . ?
C3 C4 P1 C13 115.3(3) . . . . ?
C5 C4 P1 C9 52.3(4) . . . . ?
C3 C4 P1 C9 -124.5(3) . . . . ?
C5 C4 P1 Rh1 175.5(3) . . . . ?
C3 C4 P1 Rh1 -1.3(3) . . . . ?
C19 C18 P2 C27 -55.1(4) . . . . ?
C17 C18 P2 C27 138.4(3) . . . . ?
C19 C18 P2 C23 64.8(4) . . . . ?
C17 C18 P2 C23 -101.6(3) . . . . ?
C19 C18 P2 Rh1 178.6(3) . . . . ?
C17 C18 P2 Rh1 12.2(3) . . . . ?
C29 C27 P2 C18 165.2(4) . . . . ?
C30 C27 P2 C18 39.5(5) . . . . ?
C28 C27 P2 C18 -80.8(4) . . . . ?
C29 C27 P2 C23 52.8(5) . . . . ?
C30 C27 P2 C23 -73.0(5) . . . . ?
C28 C27 P2 C23 166.8(4) . . . . ?
C29 C27 P2 Rh1 -78.7(4) . . . . ?
C30 C27 P2 Rh1 155.6(4) . . . . ?
C28 C27 P2 Rh1 35.3(4) . . . . ?
C4 P1 C9 C10B 156.2(8) . . . . ?
C13 P1 C9 C10B -89.1(8) . . . . ?
Rh1 P1 C9 C10B 42.7(8) . . . . ?
C4 P1 C9 C12A -47.2(7) . . . . ?
C13 P1 C9 C12A 67.5(7) . . . . ?
Rh1 P1 C9 C12A -160.6(6) . . . . ?
C4 P1 C9 C10A 78.2(5) . . . . ?
C13 P1 C9 C10A -167.1(5) . . . . ?
Rh1 P1 C9 C10A -35.2(5) . . . . ?
C4 P1 C9 C11B -75.4(8) . . . . ?
C13 P1 C9 C11B 39.3(8) . . . . ?
Rh1 P1 C9 C11B 171.2(8) . . . . ?
C4 P1 C9 C11A -168.3(5) . . . . ?
C13 P1 C9 C11A -53.6(5) . . . . ?
Rh1 P1 C9 C11A 78.2(5) . . . . ?
C4 P1 C9 C12B 40.5(7) . . . . ?
C13 P1 C9 C12B 155.2(7) . . . . ?
Rh1 P1 C9 C12B -72.9(7) . . . . ?
C4 P1 C13 C16A -70.2(10) . . . . ?
C9 P1 C13 C16A 174.0(9) . . . . ?
Rh1 P1 C13 C16A 39.7(10) . . . . ?
C4 P1 C13 C14B 70.1(12) . . . . ?
C9 P1 C13 C14B -45.7(12) . . . . ?
Rh1 P1 C13 C14B 179.9(12) . . . . ?
C4 P1 C13 C14A 53.0(13) . . . . ?
C9 P1 C13 C14A -62.8(13) . . . . ?
Rh1 P1 C13 C14A 162.8(12) . . . . ?
C4 P1 C13 C15B -161.3(8) . . . . ?
C9 P1 C13 C15B 82.9(8) . . . . ?
Rh1 P1 C13 C15B -51.5(8) . . . . ?
C4 P1 C13 C15A 170.9(9) . . . . ?
C9 P1 C13 C15A 55.2(9) . . . . ?
Rh1 P1 C13 C15A -79.2(9) . . . . ?
C4 P1 C13 C16B -45.4(6) . . . . ?
C9 P1 C13 C16B -161.2(6) . . . . ?
Rh1 P1 C13 C16B 64.4(6) . . . . ?

_refine_diff_density_max         1.613
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_dsjl71mo
_database_code_depnum_ccdc_archive 'CCDC 1485356'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C31 H44 O2 P2 Rh'
_chemical_formula_sum            'C63 H56 B F24 O2 P2 Rh'
_chemical_formula_weight         1476.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.7601(5)
_cell_length_b                   19.3334(5)
_cell_length_c                   35.4751(10)
_cell_angle_alpha                90.10
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12866.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      66.79

_exptl_crystal_description       plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             5968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.629
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34621
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.491
_diffrn_reflns_theta_max         66.890
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             11089
_reflns_number_gt                8947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  5.0.6'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+11.5130P] 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         11089
_refine_ls_number_parameters     962
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
B1 B 0.26240(16) 0.16639(17) 0.37066(10) 0.0266(7) Uani 1 1 d . . . . .
C1 C 0.27532(16) 0.20965(17) 0.11590(10) 0.0367(7) Uani 1 1 d . . . . .
C2 C 0.34093(17) 0.18958(18) 0.13847(11) 0.0402(8) Uani 1 1 d . . . . .
C3 C 0.40347(18) 0.2287(2) 0.13589(13) 0.0526(10) Uani 1 1 d . . . . .
H3 H 0.4056 0.2676 0.1196 0.063 Uiso 1 1 calc R U . . .
C4 C 0.46271(18) 0.2101(2) 0.15732(15) 0.0608(12) Uani 1 1 d . . . . .
H4 H 0.5050 0.2371 0.1559 0.073 Uiso 1 1 calc R U . . .
C5 C 0.46055(19) 0.1533(2) 0.18040(15) 0.0601(12) Uani 1 1 d . . . . .
H5 H 0.5002 0.1428 0.1960 0.072 Uiso 1 1 calc R U . . .
C6 C 0.40087(18) 0.1109(2) 0.18107(13) 0.0517(10) Uani 1 1 d . . . . .
H6 H 0.4004 0.0704 0.1962 0.062 Uiso 1 1 calc R U . . .
C7 C 0.34124(16) 0.12829(17) 0.15916(11) 0.0392(8) Uani 1 1 d . . . . .
C8 C 0.2896(2) -0.01351(18) 0.13833(13) 0.0507(10) Uani 1 1 d . . . . .
C9 C 0.3094(3) -0.0043(2) 0.09690(15) 0.0744(14) Uani 1 1 d . . . . .
H9A H 0.3455 0.0321 0.0946 0.112 Uiso 1 1 calc R U . . .
H9B H 0.2669 0.0088 0.0825 0.112 Uiso 1 1 calc R U . . .
H9C H 0.3285 -0.0478 0.0870 0.112 Uiso 1 1 calc R U . . .
C10 C 0.2274(2) -0.06492(19) 0.14153(14) 0.0598(11) Uani 1 1 d . . . . .
H10A H 0.1859 -0.0466 0.1281 0.090 Uiso 1 1 calc R U . . .
H10B H 0.2154 -0.0716 0.1681 0.090 Uiso 1 1 calc R U . . .
H10C H 0.2414 -0.1093 0.1304 0.090 Uiso 1 1 calc R U . . .
C11 C 0.3540(2) -0.0441(2) 0.15933(16) 0.0714(14) Uani 1 1 d . . . . .
H11A H 0.3616 -0.0919 0.1510 0.107 Uiso 1 1 calc R U . . .
H11B H 0.3448 -0.0434 0.1865 0.107 Uiso 1 1 calc R U . . .
H11C H 0.3965 -0.0166 0.1538 0.107 Uiso 1 1 calc R U . . .
C12 C 0.21868(18) 0.07380(19) 0.20312(11) 0.0423(8) Uani 1 1 d . . . . .
C13 C 0.2252(2) 0.1473(2) 0.21877(12) 0.0569(10) Uani 1 1 d . . . . .
H13A H 0.1986 0.1508 0.2425 0.085 Uiso 1 1 calc R U . . .
H13B H 0.2057 0.1802 0.2005 0.085 Uiso 1 1 calc R U . . .
H13C H 0.2755 0.1580 0.2234 0.085 Uiso 1 1 calc R U . . .
C14 C 0.1392(2) 0.0550(2) 0.19853(13) 0.0580(10) Uani 1 1 d . . . . .
H14A H 0.1351 0.0083 0.1880 0.087 Uiso 1 1 calc R U . . .
H14B H 0.1164 0.0882 0.1815 0.087 Uiso 1 1 calc R U . . .
H14C H 0.1157 0.0567 0.2232 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2533(2) 0.0234(2) 0.23100(13) 0.0605(11) Uani 1 1 d . . . . .
H15A H 0.3040 0.0347 0.2337 0.091 Uiso 1 1 calc R U . . .
H15B H 0.2484 -0.0240 0.2215 0.091 Uiso 1 1 calc R U . . .
H15C H 0.2298 0.0274 0.2556 0.091 Uiso 1 1 calc R U . . .
C16 C 0.25143(16) 0.28377(17) 0.11261(10) 0.0381(7) Uani 1 1 d . . . . .
C17 C 0.28555(18) 0.33782(19) 0.13139(13) 0.0492(9) Uani 1 1 d . . . . .
H17 H 0.3231 0.3278 0.1485 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2654(2) 0.4061(2) 0.12544(15) 0.0611(12) Uani 1 1 d . . . . .
H18 H 0.2881 0.4420 0.1393 0.073 Uiso 1 1 calc R U . . .
C19 C 0.21309(19) 0.42258(19) 0.09975(15) 0.0599(12) Uani 1 1 d . . . . .
H19 H 0.2032 0.4695 0.0938 0.072 Uiso 1 1 calc R U . . .
C20 C 0.17514(19) 0.36961(19) 0.08270(13) 0.0508(10) Uani 1 1 d . . . . .
H20 H 0.1375 0.3803 0.0658 0.061 Uiso 1 1 calc R U . . .
C21 C 0.19182(17) 0.30025(17) 0.09026(11) 0.0390(8) Uani 1 1 d . . . . .
C22 C 0.0967(3) 0.2243(2) 0.03377(12) 0.0593(11) Uani 1 1 d . . . . .
C23 C 0.1570(3) 0.1926(3) 0.01155(14) 0.0842(16) Uani 1 1 d . . . . .
H23A H 0.1677 0.1465 0.0215 0.126 Uiso 1 1 calc R U . . .
H23B H 0.1994 0.2220 0.0137 0.126 Uiso 1 1 calc R U . . .
H23C H 0.1432 0.1888 -0.0150 0.126 Uiso 1 1 calc R U . . .
C24 C 0.0770(3) 0.2947(3) 0.01615(15) 0.0782(15) Uani 1 1 d . . . . .
H24A H 0.1192 0.3245 0.0156 0.117 Uiso 1 1 calc R U . . .
H24B H 0.0396 0.3168 0.0313 0.117 Uiso 1 1 calc R U . . .
H24C H 0.0595 0.2874 -0.0096 0.117 Uiso 1 1 calc R U . . .
C25 C 0.0311(3) 0.1766(3) 0.03189(16) 0.0876(19) Uani 1 1 d . . . . .
H25A H 0.0195 0.1669 0.0055 0.131 Uiso 1 1 calc R U . . .
H25B H -0.0095 0.1994 0.0441 0.131 Uiso 1 1 calc R U . . .
H25C H 0.0417 0.1331 0.0449 0.131 Uiso 1 1 calc R U . . .
C26 C 0.05555(17) 0.25132(19) 0.11836(12) 0.0445(8) Uani 1 1 d . . . . .
C27 C 0.0067(2) 0.3104(2) 0.10565(14) 0.0607(11) Uani 1 1 d . . . . .
H27A H -0.0178 0.2971 0.0823 0.091 Uiso 1 1 calc R U . . .
H27B H 0.0353 0.3521 0.1012 0.091 Uiso 1 1 calc R U . . .
H27C H -0.0286 0.3199 0.1253 0.091 Uiso 1 1 calc R U . . .
C28 C 0.0110(2) 0.1872(2) 0.12708(15) 0.0626(12) Uani 1 1 d . . . . .
H28A H -0.0243 0.1984 0.1465 0.094 Uiso 1 1 calc R U . . .
H28B H 0.0422 0.1502 0.1362 0.094 Uiso 1 1 calc R U . . .
H28C H -0.0135 0.1718 0.1041 0.094 Uiso 1 1 calc R U . . .
C29 C 0.0926(2) 0.2740(2) 0.15488(12) 0.0581(11) Uani 1 1 d . . . . .
H29A H 0.0570 0.2804 0.1748 0.087 Uiso 1 1 calc R U . . .
H29B H 0.1178 0.3178 0.1506 0.087 Uiso 1 1 calc R U . . .
H29C H 0.1269 0.2385 0.1626 0.087 Uiso 1 1 calc R U . . .
C30 C 0.27348(19) 0.16919(19) 0.08173(11) 0.0432(8) Uani 1 1 d . . . . .
C31 C 0.1298(2) 0.0658(2) 0.09363(13) 0.0554(11) Uani 1 1 d . . . . .
C32 C 0.25474(15) 0.21053(14) 0.33134(8) 0.0259(6) Uani 1 1 d . . . . .
C33 C 0.31379(15) 0.23330(15) 0.31055(9) 0.0300(6) Uani 1 1 d . . . . .
H33 H 0.3599 0.2176 0.3175 0.036 Uiso 1 1 calc R U . . .
C34 C 0.30720(16) 0.27784(16) 0.28019(10) 0.0345(7) Uani 1 1 d . . . . .
C35 C 0.3727(2) 0.3028(2) 0.26011(11) 0.0513(10) Uani 1 1 d D . . . .
C36 C 0.24107(17) 0.30057(16) 0.26798(9) 0.0347(7) Uani 1 1 d . . . . .
H36 H 0.2365 0.3302 0.2468 0.042 Uiso 1 1 calc R U . . .
C37 C 0.18158(16) 0.27821(15) 0.28794(9) 0.0319(6) Uani 1 1 d . . . . .
C38 C 0.10817(19) 0.2958(2) 0.27439(12) 0.0480(9) Uani 1 1 d . . . . .
C39 C 0.18885(15) 0.23561(15) 0.31929(9) 0.0282(6) Uani 1 1 d . . . . .
H39 H 0.1473 0.2231 0.3330 0.034 Uiso 1 1 calc R U . . .
C40 C 0.19461(14) 0.11414(15) 0.37787(9) 0.0269(6) Uani 1 1 d . . . . .
C41 C 0.15429(15) 0.08643(15) 0.34856(9) 0.0292(6) Uani 1 1 d . . . . .
H41 H 0.1633 0.1015 0.3235 0.035 Uiso 1 1 calc R U . . .
C42 C 0.10110(15) 0.03718(16) 0.35468(10) 0.0325(7) Uani 1 1 d . . . . .
C43 C 0.06163(18) 0.00871(19) 0.32166(12) 0.0454(9) Uani 1 1 d . . . . .
C44 C 0.08703(16) 0.01307(15) 0.39050(10) 0.0350(7) Uani 1 1 d . . . . .
H44 H 0.0505 -0.0200 0.3947 0.042 Uiso 1 1 calc R U . . .
C45 C 0.12734(16) 0.03817(16) 0.42018(10) 0.0345(7) Uani 1 1 d . . . . .
C46 C 0.1153(2) 0.00968(19) 0.45866(11) 0.0504(9) Uani 1 1 d D . . . .
C47 C 0.18013(15) 0.08775(15) 0.41392(9) 0.0306(6) Uani 1 1 d . . . . .
H47 H 0.2072 0.1042 0.4347 0.037 Uiso 1 1 calc R U . . .
C48 C 0.33198(14) 0.11406(14) 0.37026(9) 0.0264(6) Uani 1 1 d . . . . .
C49 C 0.34815(15) 0.07436(15) 0.33866(9) 0.0309(6) Uani 1 1 d . . . . .
H49 H 0.3213 0.0809 0.3162 0.037 Uiso 1 1 calc R U . . .
C50 C 0.40261(16) 0.02530(16) 0.33896(10) 0.0346(7) Uani 1 1 d . . . . .
C51 C 0.4146(2) -0.0166(2) 0.30412(12) 0.0485(9) Uani 1 1 d . . . . .
C52 C 0.44325(16) 0.01453(16) 0.37085(10) 0.0371(7) Uani 1 1 d . . . . .
H52 H 0.4806 -0.0186 0.3709 0.045 Uiso 1 1 calc R U . . .
C53 C 0.42814(16) 0.05318(17) 0.40253(10) 0.0363(7) Uani 1 1 d . . . . .
C54 C 0.4703(2) 0.0423(2) 0.43773(12) 0.0593(11) Uani 1 1 d D . . . .
C55 C 0.37337(15) 0.10184(15) 0.40202(9) 0.0311(6) Uani 1 1 d . . . . .
H55 H 0.3640 0.1277 0.4243 0.037 Uiso 1 1 calc R U . . .
C56 C 0.27249(15) 0.22610(14) 0.40259(8) 0.0269(6) Uani 1 1 d . . . . .
C57 C 0.33886(16) 0.25944(15) 0.40485(9) 0.0298(6) Uani 1 1 d . . . . .
H57 H 0.3763 0.2442 0.3888 0.036 Uiso 1 1 calc R U . . .
C58 C 0.35191(16) 0.31360(16) 0.42949(9) 0.0337(7) Uani 1 1 d . . . . .
C59 C 0.42532(19) 0.34418(18) 0.42982(12) 0.0454(9) Uani 1 1 d . . . . .
C60 C 0.29876(18) 0.33776(17) 0.45312(10) 0.0382(8) Uani 1 1 d . . . . .
H60 H 0.3075 0.3747 0.4702 0.046 Uiso 1 1 calc R U . . .
C61 C 0.23265(17) 0.30654(17) 0.45118(9) 0.0355(7) Uani 1 1 d . . . . .
C62 C 0.1731(2) 0.3310(2) 0.47616(10) 0.0446(8) Uani 1 1 d . . . . .
C63 C 0.21970(16) 0.25206(16) 0.42628(9) 0.0307(6) Uani 1 1 d . . . . .
H63 H 0.1735 0.2321 0.4255 0.037 Uiso 1 1 calc R U . . .
F7 F 0.03783(16) 0.05824(15) 0.29864(8) 0.0808(9) Uani 1 1 d . . . . .
F8 F 0.10227(16) -0.0297(2) 0.30010(10) 0.1099(14) Uani 1 1 d . . . . .
F9 F 0.00462(15) -0.02689(17) 0.33086(9) 0.0891(10) Uani 1 1 d . . . . .
F13 F 0.46821(14) -0.06127(15) 0.30731(8) 0.0792(9) Uani 1 1 d . . . . .
F14 F 0.35729(14) -0.05291(14) 0.29443(8) 0.0715(8) Uani 1 1 d . . . . .
F15 F 0.42805(16) 0.02287(15) 0.27403(7) 0.0734(7) Uani 1 1 d . . . . .
F19 F 0.47566(11) 0.29561(12) 0.43539(9) 0.0678(7) Uani 1 1 d . . . . .
F20 F 0.44189(13) 0.37358(15) 0.39666(8) 0.0715(8) Uani 1 1 d . . . . .
F21 F 0.43520(13) 0.39169(12) 0.45579(8) 0.0645(7) Uani 1 1 d . . . . .
F22 F 0.19359(16) 0.3700(3) 0.50349(11) 0.139(2) Uani 1 1 d . . . . .
F23 F 0.12257(12) 0.36325(14) 0.45772(7) 0.0655(7) Uani 1 1 d . . . . .
F24 F 0.1378(2) 0.27902(16) 0.49233(10) 0.1089(14) Uani 1 1 d . . . . .
O1 O 0.29997(17) 0.15271(16) 0.05322(9) 0.0643(8) Uani 1 1 d . . . . .
O2 O 0.0985(2) 0.02335(16) 0.07966(13) 0.0959(14) Uani 1 1 d . . . . .
P1 P 0.26111(4) 0.07455(4) 0.15521(3) 0.03393(18) Uani 1 1 d . . . . .
P2 P 0.12857(4) 0.22979(4) 0.08392(3) 0.03586(19) Uani 1 1 d . . . . .
Rh1 Rh 0.19082(2) 0.13826(2) 0.11267(2) 0.03214(8) Uani 1 1 d . . . . .
F10A F 0.1121(4) -0.06038(19) 0.45790(13) 0.0937(19) Uani 0.763(8) 1 d D U P A
1
F11A F 0.0529(2) 0.0278(3) 0.47294(13) 0.0943(19) Uani 0.763(8) 1 d D U P A 1
F12A F 0.1639(3) 0.0243(3) 0.48341(12) 0.0741(15) Uani 0.763(8) 1 d D U P A 1
F10B F 0.0713(8) -0.0356(9) 0.4627(3) 0.087(5) Uani 0.237(8) 1 d D U P A 2
F11B F 0.0989(10) 0.0638(6) 0.4818(3) 0.086(4) Uani 0.237(8) 1 d D U P A 2
F12B F 0.1774(6) -0.0110(10) 0.4725(5) 0.091(5) Uani 0.237(8) 1 d D U P A 2
F2A F 0.3865(6) 0.3686(4) 0.2686(3) 0.102(3) Uani 0.625(17) 1 d D U P B 1
F1A F 0.3633(5) 0.3039(6) 0.22308(17) 0.089(3) Uani 0.625(17) 1 d D U P B 1
F3A F 0.4294(3) 0.2681(6) 0.2665(3) 0.096(3) Uani 0.625(17) 1 d D U P B 1
F2B F 0.4151(7) 0.3377(11) 0.2818(3) 0.101(4) Uani 0.375(17) 1 d D U P B 2
F1B F 0.3642(9) 0.3330(9) 0.2293(4) 0.098(5) Uani 0.375(17) 1 d D U P B 2
F3B F 0.4130(8) 0.2465(6) 0.2515(5) 0.098(4) Uani 0.375(17) 1 d D U P B 2
F5A F 0.0709(5) 0.2373(4) 0.2674(4) 0.098(4) Uani 0.55(2) 1 d . . P C 1
F6A F 0.0691(6) 0.3251(8) 0.2988(4) 0.102(4) Uani 0.55(2) 1 d . . P C 1
F4A F 0.1045(4) 0.3272(12) 0.2426(4) 0.105(5) Uani 0.55(2) 1 d . . P C 1
F5B F 0.0829(9) 0.2581(16) 0.2513(7) 0.155(10) Uani 0.45(2) 1 d . . P C 2
F4B F 0.1087(6) 0.3636(9) 0.2619(7) 0.103(6) Uani 0.45(2) 1 d . . P C 2
F6B F 0.0636(6) 0.3062(7) 0.3023(3) 0.082(5) Uani 0.45(2) 1 d . . P C 2
F17A F 0.5298(4) 0.0855(4) 0.4364(2) 0.101(2) Uani 0.588(9) 1 d D U P D 1
F16A F 0.5002(5) -0.0189(3) 0.4388(3) 0.089(3) Uani 0.588(9) 1 d D U P D 1
F18A F 0.4409(4) 0.0578(6) 0.46793(15) 0.107(3) Uani 0.588(9) 1 d D U P D 1
F16B F 0.5241(5) 0.0039(7) 0.4362(4) 0.100(4) Uani 0.412(9) 1 d D U P D 2
F17B F 0.4796(7) 0.0945(4) 0.4584(3) 0.101(4) Uani 0.412(9) 1 d D U P D 2
F18B F 0.4254(5) 0.0022(6) 0.4622(2) 0.098(3) Uani 0.412(9) 1 d D U P D 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
B1 C56 1.627(4) . ?
B1 C32 1.643(4) . ?
B1 C40 1.644(4) . ?
B1 C48 1.652(4) . ?
C1 C30 1.442(5) . ?
C1 C16 1.506(5) . ?
C1 C2 1.519(5) . ?
C1 Rh1 2.105(3) . ?
C2 C7 1.395(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.394(6) . ?
C4 C5 1.373(6) . ?
C5 C6 1.387(5) . ?
C6 C7 1.403(5) . ?
C7 P1 1.833(3) . ?
C8 C9 1.527(7) . ?
C8 C10 1.537(5) . ?
C8 C11 1.538(6) . ?
C8 P1 1.881(3) . ?
C12 C13 1.529(5) . ?
C12 C15 1.534(5) . ?
C12 C14 1.542(5) . ?
C12 P1 1.877(4) . ?
C16 C17 1.394(5) . ?
C16 C21 1.408(5) . ?
C17 C18 1.390(6) . ?
C18 C19 1.377(6) . ?
C19 C20 1.385(6) . ?
C20 C21 1.403(5) . ?
C21 P2 1.820(3) . ?
C22 C23 1.509(7) . ?
C22 C25 1.539(6) . ?
C22 C24 1.543(6) . ?
C22 P2 1.879(4) . ?
C26 C28 1.528(5) . ?
C26 C27 1.533(5) . ?
C26 C29 1.534(6) . ?
C26 P2 1.882(4) . ?
C30 O1 1.171(5) . ?
C30 Rh1 1.992(4) . ?
C31 O2 1.124(5) . ?
C31 Rh1 1.929(4) . ?
C32 C39 1.395(4) . ?
C32 C33 1.402(4) . ?
C33 C34 1.386(5) . ?
C34 C36 1.386(4) . ?
C34 C35 1.500(5) . ?
C35 F1B 1.251(10) . ?
C35 F3A 1.278(6) . ?
C35 F2B 1.295(8) . ?
C35 F1A 1.326(7) . ?
C35 F2A 1.332(6) . ?
C35 F3B 1.361(9) . ?
C36 C37 1.391(5) . ?
C37 C39 1.392(4) . ?
C37 C38 1.498(4) . ?
C38 F5B 1.193(13) . ?
C38 F6A 1.269(10) . ?
C38 F4A 1.283(9) . ?
C38 F6B 1.310(12) . ?
C38 F5A 1.352(9) . ?
C38 F4B 1.384(12) . ?
C40 C41 1.392(4) . ?
C40 C47 1.404(4) . ?
C41 C42 1.396(4) . ?
C42 C44 1.380(5) . ?
C42 C43 1.490(5) . ?
C43 F8 1.310(5) . ?
C43 F9 1.313(4) . ?
C43 F7 1.336(5) . ?
C44 C45 1.384(5) . ?
C45 C47 1.396(4) . ?
C45 C46 1.490(5) . ?
C46 F10B 1.212(8) . ?
C46 F12A 1.296(5) . ?
C46 F11A 1.323(5) . ?
C46 F12B 1.326(10) . ?
C46 F10A 1.356(5) . ?
C46 F11B 1.364(10) . ?
C48 C55 1.389(4) . ?
C48 C49 1.391(4) . ?
C49 C50 1.394(4) . ?
C50 C52 1.380(5) . ?
C50 C51 1.494(5) . ?
C51 F14 1.328(5) . ?
C51 F13 1.330(4) . ?
C51 F15 1.338(5) . ?
C52 C53 1.378(5) . ?
C53 C55 1.393(4) . ?
C53 C54 1.493(5) . ?
C54 F18A 1.241(6) . ?
C54 F16B 1.255(8) . ?
C54 F17B 1.258(8) . ?
C54 F16A 1.310(7) . ?
C54 F17A 1.396(7) . ?
C54 F18B 1.437(8) . ?
C56 C63 1.392(4) . ?
C56 C57 1.404(4) . ?
C57 C58 1.385(4) . ?
C58 C60 1.383(5) . ?
C58 C59 1.499(5) . ?
C59 F21 1.313(4) . ?
C59 F20 1.344(5) . ?
C59 F19 1.347(4) . ?
C60 C61 1.381(5) . ?
C61 C63 1.395(5) . ?
C61 C62 1.501(5) . ?
C62 F22 1.286(5) . ?
C62 F23 1.311(4) . ?
C62 F24 1.334(5) . ?
P1 Rh1 2.3537(8) . ?
P2 Rh1 2.3541(9) . ?

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
C56 B1 C32 103.4(2) . . ?
C56 B1 C40 114.6(3) . . ?
C32 B1 C40 112.6(2) . . ?
C56 B1 C48 110.4(2) . . ?
C32 B1 C48 112.4(2) . . ?
C40 B1 C48 103.7(2) . . ?
C30 C1 C16 116.3(3) . . ?
C30 C1 C2 108.9(3) . . ?
C16 C1 C2 121.7(3) . . ?
C30 C1 Rh1 65.26(18) . . ?
C16 C1 Rh1 113.3(2) . . ?
C2 C1 Rh1 118.1(2) . . ?
C7 C2 C3 119.4(3) . . ?
C7 C2 C1 119.9(3) . . ?
C3 C2 C1 120.4(3) . . ?
C4 C3 C2 119.6(4) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C6 120.5(4) . . ?
C5 C6 C7 119.4(4) . . ?
C2 C7 C6 120.0(3) . . ?
C2 C7 P1 116.0(2) . . ?
C6 C7 P1 124.0(3) . . ?
C9 C8 C10 109.4(4) . . ?
C9 C8 C11 108.7(4) . . ?
C10 C8 C11 108.1(3) . . ?
C9 C8 P1 105.6(3) . . ?
C10 C8 P1 110.2(3) . . ?
C11 C8 P1 114.7(3) . . ?
C13 C12 C15 108.8(3) . . ?
C13 C12 C14 109.5(3) . . ?
C15 C12 C14 109.2(3) . . ?
C13 C12 P1 106.6(3) . . ?
C15 C12 P1 114.2(3) . . ?
C14 C12 P1 108.4(3) . . ?
C17 C16 C21 117.6(3) . . ?
C17 C16 C1 122.6(3) . . ?
C21 C16 C1 119.8(3) . . ?
C18 C17 C16 120.9(4) . . ?
C19 C18 C17 121.0(4) . . ?
C18 C19 C20 118.9(4) . . ?
C19 C20 C21 120.5(4) . . ?
C20 C21 C16 120.1(3) . . ?
C20 C21 P2 123.1(3) . . ?
C16 C21 P2 114.7(2) . . ?
C23 C22 C25 109.5(5) . . ?
C23 C22 C24 109.0(4) . . ?
C25 C22 C24 108.6(4) . . ?
C23 C22 P2 106.1(3) . . ?
C25 C22 P2 109.1(3) . . ?
C24 C22 P2 114.3(3) . . ?
C28 C26 C27 109.7(3) . . ?
C28 C26 C29 108.0(4) . . ?
C27 C26 C29 107.9(4) . . ?
C28 C26 P2 110.6(3) . . ?
C27 C26 P2 114.1(3) . . ?
C29 C26 P2 106.3(2) . . ?
O1 C30 C1 149.6(4) . . ?
O1 C30 Rh1 136.5(3) . . ?
C1 C30 Rh1 73.6(2) . . ?
O2 C31 Rh1 173.4(5) . . ?
C39 C32 C33 115.4(3) . . ?
C39 C32 B1 121.3(3) . . ?
C33 C32 B1 122.8(2) . . ?
C34 C33 C32 122.3(3) . . ?
C36 C34 C33 121.4(3) . . ?
C36 C34 C35 118.8(3) . . ?
C33 C34 C35 119.8(3) . . ?
F1B C35 F2B 110.8(8) . . ?
F3A C35 F1A 107.1(6) . . ?
F3A C35 F2A 107.4(5) . . ?
F1A C35 F2A 103.5(5) . . ?
F1B C35 F3B 104.4(9) . . ?
F2B C35 F3B 102.0(7) . . ?
F1B C35 C34 117.5(8) . . ?
F3A C35 C34 115.4(4) . . ?
F2B C35 C34 112.9(6) . . ?
F1A C35 C34 111.5(5) . . ?
F2A C35 C34 111.1(4) . . ?
F3B C35 C34 107.7(6) . . ?
C34 C36 C37 117.4(3) . . ?
C36 C37 C39 120.9(3) . . ?
C36 C37 C38 120.2(3) . . ?
C39 C37 C38 118.8(3) . . ?
F6A C38 F4A 111.0(8) . . ?
F5B C38 F6B 111.0(14) . . ?
F6A C38 F5A 101.4(8) . . ?
F4A C38 F5A 102.0(9) . . ?
F5B C38 F4B 111.2(11) . . ?
F6B C38 F4B 95.9(9) . . ?
F5B C38 C37 116.5(7) . . ?
F6A C38 C37 114.4(6) . . ?
F4A C38 C37 116.1(5) . . ?
F6B C38 C37 112.2(6) . . ?
F5A C38 C37 110.1(5) . . ?
F4B C38 C37 108.2(6) . . ?
C37 C39 C32 122.5(3) . . ?
C41 C40 C47 115.8(3) . . ?
C41 C40 B1 122.7(3) . . ?
C47 C40 B1 121.0(3) . . ?
C40 C41 C42 122.2(3) . . ?
C44 C42 C41 120.8(3) . . ?
C44 C42 C43 120.3(3) . . ?
C41 C42 C43 118.9(3) . . ?
F8 C43 F9 108.8(4) . . ?
F8 C43 F7 104.1(4) . . ?
F9 C43 F7 104.8(3) . . ?
F8 C43 C42 112.2(3) . . ?
F9 C43 C42 113.7(3) . . ?
F7 C43 C42 112.5(3) . . ?
C42 C44 C45 118.5(3) . . ?
C44 C45 C47 120.5(3) . . ?
C44 C45 C46 119.0(3) . . ?
C47 C45 C46 120.5(3) . . ?
F12A C46 F11A 107.8(4) . . ?
F10B C46 F12B 109.7(9) . . ?
F12A C46 F10A 105.2(4) . . ?
F11A C46 F10A 103.3(4) . . ?
F10B C46 F11B 109.2(8) . . ?
F12B C46 F11B 102.0(8) . . ?
F10B C46 C45 118.6(6) . . ?
F12A C46 C45 115.7(3) . . ?
F11A C46 C45 112.8(4) . . ?
F12B C46 C45 108.6(7) . . ?
F10A C46 C45 111.1(4) . . ?
F11B C46 C45 107.5(6) . . ?
C45 C47 C40 122.2(3) . . ?
C55 C48 C49 115.9(3) . . ?
C55 C48 B1 122.7(3) . . ?
C49 C48 B1 121.1(3) . . ?
C48 C49 C50 121.9(3) . . ?
C52 C50 C49 121.0(3) . . ?
C52 C50 C51 120.8(3) . . ?
C49 C50 C51 118.2(3) . . ?
F14 C51 F13 107.0(3) . . ?
F14 C51 F15 104.4(3) . . ?
F13 C51 F15 107.2(3) . . ?
F14 C51 C50 112.2(3) . . ?
F13 C51 C50 113.2(3) . . ?
F15 C51 C50 112.3(3) . . ?
C53 C52 C50 118.2(3) . . ?
C52 C53 C55 120.4(3) . . ?
C52 C53 C54 119.8(3) . . ?
C55 C53 C54 119.8(3) . . ?
F16B C54 F17B 112.8(7) . . ?
F18A C54 F16A 112.4(6) . . ?
F18A C54 F17A 104.0(6) . . ?
F16A C54 F17A 101.4(5) . . ?
F16B C54 F18B 100.3(7) . . ?
F17B C54 F18B 99.4(7) . . ?
F18A C54 C53 117.0(4) . . ?
F16B C54 C53 118.3(7) . . ?
F17B C54 C53 116.5(5) . . ?
F16A C54 C53 112.3(5) . . ?
F17A C54 C53 108.0(4) . . ?
F18B C54 C53 105.8(4) . . ?
C48 C55 C53 122.6(3) . . ?
C63 C56 C57 115.6(3) . . ?
C63 C56 B1 126.3(3) . . ?
C57 C56 B1 117.9(3) . . ?
C58 C57 C56 122.6(3) . . ?
C60 C58 C57 120.6(3) . . ?
C60 C58 C59 121.7(3) . . ?
C57 C58 C59 117.7(3) . . ?
F21 C59 F20 106.6(3) . . ?
F21 C59 F19 106.6(3) . . ?
F20 C59 F19 105.2(3) . . ?
F21 C59 C58 114.3(3) . . ?
F20 C59 C58 111.9(3) . . ?
F19 C59 C58 111.7(3) . . ?
C61 C60 C58 118.1(3) . . ?
C60 C61 C63 121.2(3) . . ?
C60 C61 C62 120.1(3) . . ?
C63 C61 C62 118.7(3) . . ?
F22 C62 F23 108.3(4) . . ?
F22 C62 F24 105.4(4) . . ?
F23 C62 F24 102.4(3) . . ?
F22 C62 C61 114.0(3) . . ?
F23 C62 C61 113.2(3) . . ?
F24 C62 C61 112.8(3) . . ?
C56 C63 C61 122.0(3) . . ?
C7 P1 C12 106.50(16) . . ?
C7 P1 C8 107.69(16) . . ?
C12 P1 C8 113.61(18) . . ?
C7 P1 Rh1 102.20(12) . . ?
C12 P1 Rh1 110.35(11) . . ?
C8 P1 Rh1 115.43(14) . . ?
C21 P2 C22 111.42(19) . . ?
C21 P2 C26 103.27(16) . . ?
C22 P2 C26 113.3(2) . . ?
C21 P2 Rh1 100.72(12) . . ?
C22 P2 Rh1 121.80(15) . . ?
C26 P2 Rh1 104.20(12) . . ?
C31 Rh1 C30 119.13(18) . . ?
C31 Rh1 C1 160.22(18) . . ?
C30 Rh1 C1 41.10(14) . . ?
C31 Rh1 P1 100.15(12) . . ?
C30 Rh1 P1 94.31(11) . . ?
C1 Rh1 P1 83.51(10) . . ?
C31 Rh1 P2 95.73(12) . . ?
C30 Rh1 P2 85.46(11) . . ?
C1 Rh1 P2 84.49(9) . . ?
P1 Rh1 P2 161.87(3) . . ?

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1485357'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C27 H36 Ir O2 P2'
_chemical_formula_sum            'C59 H48 B F24 Ir O2 P2'
_chemical_formula_weight         1509.92

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'
B B 0.0013 0.0007 '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'
Ir Ir -1.4442 7.9887 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   14.9490(4)
_cell_length_b                   25.1541(8)
_cell_length_c                   19.1154(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.2530(10)
_cell_angle_gamma                90.00
_cell_volume                     6209.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    21663
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2984
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8547
_exptl_absorpt_correction_T_max  0.8930
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'

_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 KappaCCD'
_diffrn_measurement_method       ' ω and φ '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21663
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11820
_reflns_number_gt                9203
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0199P)²+40.0102P] 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         11820
_refine_ls_number_parameters     802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.016
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F7 F 0.8303(9) 0.4479(3) -0.0705(4) 0.183(5) Uani 1 1 d . . .
F8 F 0.8280(10) 0.5118(5) -0.1240(4) 0.205(6) Uani 1 1 d . . .
F9 F 0.7199(5) 0.4986(6) -0.0980(6) 0.270(9) Uani 1 1 d . . .
F10 F 0.9502(8) 0.6812(3) 0.0251(4) 0.166(4) Uani 1 1 d . . .
F11 F 1.0930(5) 0.6598(3) 0.1199(7) 0.155(4) Uani 1 1 d . . .
F4 F 0.5114(7) 0.5111(4) 0.1520(14) 0.328(12) Uani 1 1 d . . .
F5 F 0.5795(7) 0.4441(4) 0.1829(6) 0.169(4) Uani 1 1 d . . .
F6 F 0.5579(9) 0.4805(8) 0.0867(6) 0.306(12) Uani 1 1 d . . .
F22 F 1.1694(8) 0.3549(3) 0.1849(7) 0.170(5) Uani 1 1 d . . .
F23 F 1.1870(6) 0.2927(3) 0.2564(4) 0.141(4) Uani 1 1 d . . .
F24 F 1.0680(6) 0.2944(5) 0.1409(6) 0.183(5) Uani 1 1 d . . .
C1 C 0.4846(5) 0.2125(3) -0.0377(4) 0.0417(16) Uani 1 1 d . . .
C2 C 0.3945(5) 0.1895(3) -0.0364(4) 0.0409(17) Uani 1 1 d . . .
C3 C 0.3347(5) 0.2228(3) -0.0179(4) 0.0396(16) Uani 1 1 d . . .
C4 C 0.2441(6) 0.2055(3) -0.0228(5) 0.0491(19) Uani 1 1 d . . .
H4 H 0.2023 0.2294 -0.0130 0.059 Uiso 1 1 calc R . .
C5 C 0.2151(6) 0.1532(4) -0.0419(5) 0.060(2) Uani 1 1 d . . .
H5 H 0.1516 0.1410 -0.0477 0.072 Uiso 1 1 calc R . .
C6 C 0.2780(7) 0.1187(3) -0.0527(5) 0.058(2) Uani 1 1 d . . .
H6 H 0.2601 0.0821 -0.0618 0.070 Uiso 1 1 calc R . .
C7 C 0.3664(6) 0.1358(3) -0.0508(5) 0.052(2) Uani 1 1 d . . .
H7 H 0.4084 0.1113 -0.0592 0.062 Uiso 1 1 calc R . .
C8 C 0.5277(5) 0.1829(3) -0.0816(4) 0.0436(17) Uani 1 1 d . . .
C9 C 0.6298(6) 0.1930(3) -0.0599(5) 0.051(2) Uani 1 1 d . . .
C10 C 0.6748(7) 0.1679(4) -0.0988(6) 0.066(2) Uani 1 1 d . . .
H10 H 0.7450 0.1749 -0.0828 0.079 Uiso 1 1 calc R . .
C11 C 0.6181(8) 0.1327(4) -0.1607(6) 0.075(3) Uani 1 1 d . . .
H11 H 0.6494 0.1146 -0.1865 0.090 Uiso 1 1 calc R . .
C12 C 0.5168(7) 0.1240(4) -0.1846(5) 0.064(2) Uani 1 1 d . . .
H12 H 0.4772 0.1007 -0.2288 0.077 Uiso 1 1 calc R . .
C13 C 0.4705(6) 0.1482(3) -0.1465(5) 0.055(2) Uani 1 1 d . . .
H13 H 0.3998 0.1413 -0.1641 0.066 Uiso 1 1 calc R . .
C14 C 0.4227(7) 0.2874(4) 0.1277(5) 0.066(3) Uani 1 1 d . . .
H14 H 0.4684 0.3188 0.1541 0.079 Uiso 1 1 calc R . .
C15 C 0.4839(9) 0.2386(5) 0.1739(6) 0.100(4) Uani 1 1 d . . .
H15A H 0.5451 0.2349 0.1681 0.150 Uiso 1 1 calc R . .
H15B H 0.4403 0.2069 0.1521 0.150 Uiso 1 1 calc R . .
H15C H 0.5057 0.2426 0.2314 0.150 Uiso 1 1 calc R . .
C16 C 0.3274(8) 0.2945(5) 0.1372(6) 0.092(4) Uani 1 1 d . . .
H16A H 0.2894 0.3265 0.1080 0.138 Uiso 1 1 calc R . .
H16B H 0.3496 0.2982 0.1947 0.138 Uiso 1 1 calc R . .
H16C H 0.2822 0.2634 0.1150 0.138 Uiso 1 1 calc R . .
C17 C 0.3001(6) 0.3383(4) -0.0315(6) 0.062(2) Uani 1 1 d . . .
H17 H 0.2419 0.3328 -0.0207 0.074 Uiso 1 1 calc R . .
C18 C 0.3436(8) 0.3932(4) -0.0007(7) 0.087(3) Uani 1 1 d . . .
H18A H 0.3710 0.3948 0.0579 0.131 Uiso 1 1 calc R . .
H18B H 0.2886 0.4197 -0.0279 0.131 Uiso 1 1 calc R . .
H18C H 0.3994 0.4006 -0.0120 0.131 Uiso 1 1 calc R . .
C19 C 0.2552(7) 0.3327(4) -0.1224(6) 0.075(3) Uani 1 1 d . . .
H19A H 0.2273 0.2967 -0.1393 0.113 Uiso 1 1 calc R . .
H19B H 0.3097 0.3389 -0.1356 0.113 Uiso 1 1 calc R . .
H19C H 0.1996 0.3587 -0.1508 0.113 Uiso 1 1 calc R . .
C20 C 0.7855(6) 0.2178(4) 0.1090(5) 0.059(2) Uani 1 1 d . . .
H20 H 0.8175 0.2479 0.1481 0.071 Uiso 1 1 calc R . .
C21 C 0.8728(8) 0.1880(5) 0.1059(7) 0.098(4) Uani 1 1 d . . .
H21A H 0.9059 0.2117 0.0850 0.146 Uiso 1 1 calc R . .
H21B H 0.8441 0.1571 0.0702 0.146 Uiso 1 1 calc R . .
H21C H 0.9242 0.1761 0.1605 0.146 Uiso 1 1 calc R . .
C22 C 0.7378(8) 0.1802(4) 0.1430(6) 0.088(3) Uani 1 1 d . . .
H22A H 0.6822 0.1985 0.1464 0.132 Uiso 1 1 calc R . .
H22B H 0.7910 0.1686 0.1972 0.132 Uiso 1 1 calc R . .
H22C H 0.7094 0.1492 0.1075 0.132 Uiso 1 1 calc R . .
C23 C 0.7598(6) 0.2874(4) -0.0217(5) 0.065(2) Uani 1 1 d . . .
H23 H 0.8207 0.2662 -0.0140 0.078 Uiso 1 1 calc R . .
C24 C 0.8019(7) 0.3363(4) 0.0323(6) 0.079(3) Uani 1 1 d . . .
H24A H 0.8422 0.3252 0.0891 0.118 Uiso 1 1 calc R . .
H24B H 0.7441 0.3588 0.0247 0.118 Uiso 1 1 calc R . .
H24C H 0.8464 0.3565 0.0179 0.118 Uiso 1 1 calc R . .
C25 C 0.6975(8) 0.3026(5) -0.1107(6) 0.087(3) Uani 1 1 d . . .
H25A H 0.6725 0.2703 -0.1438 0.130 Uiso 1 1 calc R . .
H25B H 0.7414 0.3227 -0.1257 0.130 Uiso 1 1 calc R . .
H25C H 0.6382 0.3245 -0.1201 0.130 Uiso 1 1 calc R . .
C26 C 0.5178(7) 0.3405(4) -0.0570(8) 0.086(3) Uani 1 1 d . . .
C27 C 0.6286(6) 0.3200(4) 0.1121(7) 0.075(3) Uani 1 1 d . . .
C28 C 0.8697(6) 0.5190(3) 0.2459(4) 0.0432(17) Uani 1 1 d . . .
C29 C 0.8744(7) 0.5650(3) 0.2878(4) 0.0481(19) Uani 1 1 d . . .
H29 H 0.9388 0.5830 0.3169 0.058 Uiso 1 1 calc R . .
C30 C 0.7899(9) 0.5856(4) 0.2891(6) 0.066(3) Uani 1 1 d . . .
C31 C 0.6946(8) 0.5613(4) 0.2470(6) 0.071(3) Uani 1 1 d . . .
H31 H 0.6362 0.5753 0.2480 0.085 Uiso 1 1 calc R . .
C32 C 0.6863(7) 0.5157(4) 0.2030(6) 0.063(2) Uani 1 1 d . . .
C33 C 0.7726(6) 0.4957(3) 0.2028(5) 0.052(2) Uani 1 1 d . . .
H33 H 0.7650 0.4648 0.1718 0.063 Uiso 1 1 calc R . .
C34 C 0.8080(15) 0.6368(6) 0.3366(8) 0.128(7) Uani 1 1 d . . .
C35 C 0.5865(8) 0.4873(6) 0.1571(9) 0.101(4) Uani 1 1 d . . .
C36 C 0.9501(5) 0.5216(3) 0.1558(4) 0.0372(15) Uani 1 1 d . . .
C37 C 0.8955(5) 0.4971(3) 0.0810(4) 0.0415(16) Uani 1 1 d . . .
H37 H 0.8726 0.4615 0.0781 0.050 Uiso 1 1 calc R . .
C38 C 0.8731(6) 0.5236(3) 0.0094(4) 0.0496(19) Uani 1 1 d . . .
C39 C 0.9065(6) 0.5744(3) 0.0118(5) 0.0490(19) Uani 1 1 d . . .
H39 H 0.8930 0.5920 -0.0366 0.059 Uiso 1 1 calc R . .
C40 C 0.9595(6) 0.5994(3) 0.0847(5) 0.0456(18) Uani 1 1 d . . .
C41 C 0.9814(5) 0.5735(3) 0.1554(4) 0.0421(17) Uani 1 1 d . . .
H41 H 1.0192 0.5918 0.2054 0.051 Uiso 1 1 calc R . .
C42 C 0.8109(8) 0.4960(4) -0.0687(5) 0.064(2) Uani 1 1 d . . .
C43 C 0.9975(7) 0.6545(4) 0.0903(6) 0.063(2) Uani 1 1 d . . .
C44 C 1.0793(6) 0.5123(3) 0.3188(4) 0.0436(17) Uani 1 1 d . . .
C45 C 1.1676(6) 0.5204(3) 0.3136(5) 0.0487(19) Uani 1 1 d . . .
H45 H 1.1616 0.5207 0.2617 0.058 Uiso 1 1 calc R . .
C46 C 1.2644(6) 0.5280(3) 0.3818(5) 0.055(2) Uani 1 1 d . . .
C47 C 1.2749(7) 0.5281(3) 0.4572(5) 0.064(2) Uani 1 1 d . . .
H47 H 1.3408 0.5337 0.5039 0.077 Uiso 1 1 calc R . .
C48 C 1.1898(8) 0.5200(3) 0.4642(5) 0.057(2) Uani 1 1 d . . .
C49 C 1.0937(7) 0.5119(3) 0.3963(4) 0.052(2) Uani 1 1 d . . .
H49 H 1.0358 0.5059 0.4030 0.062 Uiso 1 1 calc R . .
C50 C 1.3557(7) 0.5332(5) 0.3720(7) 0.076(3) Uani 1 1 d . . .
C51 C 1.1964(11) 0.5181(5) 0.5440(6) 0.093(4) Uani 1 1 d . . .
C52 C 0.9730(5) 0.4313(3) 0.2427(4) 0.0381(16) Uani 1 1 d . . .
C53 C 0.9333(5) 0.4004(3) 0.2820(4) 0.0437(17) Uani 1 1 d . . .
H53 H 0.8928 0.4173 0.3010 0.052 Uiso 1 1 calc R . .
C54 C 0.9507(6) 0.3467(3) 0.2941(4) 0.0451(17) Uani 1 1 d . . .
C55 C 1.0102(6) 0.3203(3) 0.2686(5) 0.0482(18) Uani 1 1 d . . .
H55 H 1.0229 0.2832 0.2774 0.058 Uiso 1 1 calc R . .
C56 C 1.0506(6) 0.3497(3) 0.2299(4) 0.0427(17) Uani 1 1 d . . .
C57 C 1.0322(5) 0.4031(3) 0.2173(4) 0.0387(16) Uani 1 1 d . . .
H57 H 1.0608 0.4218 0.1900 0.046 Uiso 1 1 calc R . .
C58 C 0.9105(7) 0.3163(3) 0.3394(6) 0.061(2) Uani 1 1 d . . .
C59 C 1.1166(7) 0.3217(4) 0.2034(6) 0.062(2) Uani 1 1 d . . .
B1 B 0.9672(6) 0.4958(3) 0.2400(5) 0.0401(18) Uani 1 1 d . . .
F1 F 0.8130(18) 0.6748(4) 0.3061(8) 0.314(12) Uani 1 1 d . . .
F2 F 0.8750(9) 0.6339(4) 0.4082(6) 0.175(4) Uani 1 1 d . . .
F3 F 0.7292(9) 0.6441(6) 0.3480(9) 0.247(8) Uani 1 1 d . . .
F12 F 0.9795(6) 0.6853(3) 0.1391(5) 0.120(3) Uani 1 1 d . . .
F13 F 1.3954(7) 0.4886(3) 0.3699(7) 0.171(4) Uani 1 1 d . . .
F14 F 1.3388(5) 0.5586(4) 0.3077(5) 0.133(3) Uani 1 1 d . . .
F15 F 1.4315(6) 0.5603(4) 0.4304(5) 0.163(4) Uani 1 1 d . . .
F16 F 1.2919(6) 0.5128(4) 0.6051(4) 0.137(3) Uani 1 1 d . . .
F17 F 1.1405(8) 0.4800(4) 0.5499(4) 0.152(4) Uani 1 1 d . . .
F18 F 1.1638(7) 0.5618(4) 0.5609(4) 0.134(3) Uani 1 1 d . . .
F19 F 0.9851(5) 0.2966(3) 0.4087(4) 0.099(2) Uani 1 1 d . . .
F20 F 0.8484(6) 0.3433(2) 0.3542(5) 0.111(3) Uani 1 1 d . . .
F21 F 0.8580(5) 0.2731(2) 0.2992(4) 0.0942(19) Uani 1 1 d . . .
Ir1 Ir 0.54451(2) 0.281528(12) 0.012376(18) 0.04272(10) Uani 1 1 d . . .
O1 O 0.5023(7) 0.3734(4) -0.1019(7) 0.146(4) Uani 1 1 d . . .
O2 O 0.6780(6) 0.3402(4) 0.1717(5) 0.119(3) Uani 1 1 d . . .
P1 P 0.39578(14) 0.28572(8) 0.02280(11) 0.0428(4) Uani 1 1 d . . .
P2 P 0.68781(15) 0.24591(9) 0.01173(13) 0.0482(5) 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
F7 C42 1.250(11) . ?
F8 C42 1.269(11) . ?
F9 C42 1.184(11) . ?
F10 C43 1.272(11) . ?
F11 C43 1.250(10) . ?
F4 C35 1.231(16) . ?
F5 C35 1.220(13) . ?
F6 C35 1.201(16) . ?
F22 C59 1.313(12) . ?
F23 C59 1.261(10) . ?
F24 C59 1.244(11) . ?
C1 C2 1.478(10) . ?
C1 C8 1.489(10) . ?
C1 Ir1 1.967(8) . ?
C2 C3 1.395(10) . ?
C2 C7 1.400(11) . ?
C3 C4 1.381(10) . ?
C3 P1 1.796(8) . ?
C4 C5 1.376(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.389(10) . ?
C8 C13 1.402(10) . ?
C9 C10 1.381(11) . ?
C9 P2 1.790(8) . ?
C10 C11 1.375(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.360(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.519(14) . ?
C14 C16 1.535(12) . ?
C14 P1 1.836(8) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.512(12) . ?
C17 C19 1.521(12) . ?
C17 P1 1.838(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.513(13) . ?
C20 C21 1.532(12) . ?
C20 P2 1.832(8) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.521(13) . ?
C23 C24 1.524(13) . ?
C23 P2 1.830(9) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O1 1.128(11) . ?
C26 Ir1 1.894(10) . ?
C27 O2 1.121(10) . ?
C27 Ir1 1.932(9) . ?
C28 C33 1.386(11) . ?
C28 C29 1.387(10) . ?
C28 B1 1.627(11) . ?
C29 C30 1.377(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(14) . ?
C30 C34 1.520(16) . ?
C31 C32 1.391(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(11) . ?
C32 C35 1.478(15) . ?
C33 H33 0.9500 . ?
C34 F1 1.142(17) . ?
C34 F2 1.225(15) . ?
C34 F3 1.314(18) . ?
C36 C37 1.383(9) . ?
C36 C41 1.386(10) . ?
C36 B1 1.632(10) . ?
C37 C38 1.403(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.363(11) . ?
C38 C42 1.475(11) . ?
C39 C40 1.362(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(10) . ?
C40 C43 1.480(12) . ?
C41 H41 0.9500 . ?
C43 F12 1.340(11) . ?
C44 C45 1.387(10) . ?
C44 C49 1.386(10) . ?
C44 B1 1.646(11) . ?
C45 C46 1.389(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(12) . ?
C46 C50 1.475(13) . ?
C47 C48 1.361(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(11) . ?
C48 C51 1.478(13) . ?
C49 H49 0.9500 . ?
C50 F13 1.279(13) . ?
C50 F14 1.292(12) . ?
C50 F15 1.311(12) . ?
C51 F18 1.308(14) . ?
C51 F17 1.313(13) . ?
C51 F16 1.319(13) . ?
C52 C57 1.399(9) . ?
C52 C53 1.403(10) . ?
C52 B1 1.626(11) . ?
C53 C54 1.372(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(10) . ?
C54 C58 1.492(11) . ?
C55 C56 1.383(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(10) . ?
C56 C59 1.494(11) . ?
C57 H57 0.9500 . ?
C58 F20 1.291(10) . ?
C58 F19 1.324(10) . ?
C58 F21 1.334(10) . ?
Ir1 P2 2.328(2) . ?
Ir1 P1 2.3325(18) . ?

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
C2 C1 C8 118.1(7) . . ?
C2 C1 Ir1 122.2(5) . . ?
C8 C1 Ir1 119.7(5) . . ?
C3 C2 C7 117.5(7) . . ?
C3 C2 C1 118.4(7) . . ?
C7 C2 C1 124.1(7) . . ?
C4 C3 C2 121.7(7) . . ?
C4 C3 P1 125.1(6) . . ?
C2 C3 P1 112.8(5) . . ?
C5 C4 C3 119.1(8) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 119.8(8) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.4(8) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 119.9(8) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C9 C8 C13 117.8(7) . . ?
C9 C8 C1 117.6(7) . . ?
C13 C8 C1 124.5(7) . . ?
C10 C9 C8 121.1(8) . . ?
C10 C9 P2 124.9(6) . . ?
C8 C9 P2 113.6(6) . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.4(8) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.6(8) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 119.9(8) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C16 110.4(9) . . ?
C15 C14 P1 110.7(7) . . ?
C16 C14 P1 115.2(6) . . ?
C15 C14 H14 106.7 . . ?
C16 C14 H14 106.7 . . ?
P1 C14 H14 106.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 112.8(9) . . ?
C18 C17 P1 112.2(6) . . ?
C19 C17 P1 110.4(6) . . ?
C18 C17 H17 107.1 . . ?
C19 C17 H17 107.1 . . ?
P1 C17 H17 107.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 107.8(9) . . ?
C22 C20 P2 111.8(6) . . ?
C21 C20 P2 114.1(7) . . ?
C22 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
P2 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 111.5(9) . . ?
C25 C23 P2 113.4(6) . . ?
C24 C23 P2 109.8(6) . . ?
C25 C23 H23 107.3 . . ?
C24 C23 H23 107.3 . . ?
P2 C23 H23 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 Ir1 175.4(13) . . ?
O2 C27 Ir1 176.9(11) . . ?
C33 C28 C29 115.4(7) . . ?
C33 C28 B1 120.9(7) . . ?
C29 C28 B1 123.5(7) . . ?
C30 C29 C28 122.9(9) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C31 C30 C29 120.8(9) . . ?
C31 C30 C34 123.0(11) . . ?
C29 C30 C34 116.2(11) . . ?
C30 C31 C32 118.0(8) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C33 C32 C31 120.0(9) . . ?
C33 C32 C35 119.1(11) . . ?
C31 C32 C35 120.9(10) . . ?
C28 C33 C32 122.8(9) . . ?
C28 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
F1 C34 F2 113(2) . . ?
F1 C34 F3 105.3(14) . . ?
F2 C34 F3 96.9(11) . . ?
F1 C34 C30 116.2(10) . . ?
F2 C34 C30 114.6(11) . . ?
F3 C34 C30 108.3(16) . . ?
F6 C35 F5 105.9(17) . . ?
F6 C35 F4 100.7(14) . . ?
F5 C35 F4 101.8(13) . . ?
F6 C35 C32 114.6(11) . . ?
F5 C35 C32 117.1(9) . . ?
F4 C35 C32 114.8(15) . . ?
C37 C36 C41 116.1(6) . . ?
C37 C36 B1 124.0(7) . . ?
C41 C36 B1 119.6(6) . . ?
C36 C37 C38 121.5(7) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 120.6(7) . . ?
C39 C38 C42 120.5(8) . . ?
C37 C38 C42 118.9(8) . . ?
C40 C39 C38 118.8(7) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 120.7(7) . . ?
C39 C40 C43 120.7(7) . . ?
C41 C40 C43 118.6(7) . . ?
C40 C41 C36 122.3(7) . . ?
C40 C41 H41 118.8 . . ?
C36 C41 H41 118.8 . . ?
F9 C42 F7 105.4(12) . . ?
F9 C42 F8 104.8(11) . . ?
F7 C42 F8 97.6(10) . . ?
F9 C42 C38 116.2(9) . . ?
F7 C42 C38 116.5(8) . . ?
F8 C42 C38 114.1(9) . . ?
F11 C43 F10 109.3(9) . . ?
F11 C43 F12 102.0(9) . . ?
F10 C43 F12 99.8(10) . . ?
F11 C43 C40 116.2(9) . . ?
F10 C43 C40 114.9(8) . . ?
F12 C43 C40 112.8(7) . . ?
C45 C44 C49 115.9(7) . . ?
C45 C44 B1 122.6(6) . . ?
C49 C44 B1 121.0(7) . . ?
C44 C45 C46 122.1(8) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C47 C46 C45 120.1(8) . . ?
C47 C46 C50 120.7(8) . . ?
C45 C46 C50 119.1(8) . . ?
C48 C47 C46 119.1(8) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 120.7(8) . . ?
C47 C48 C51 121.8(9) . . ?
C49 C48 C51 117.5(9) . . ?
C48 C49 C44 122.1(8) . . ?
C48 C49 H49 119.0 . . ?
C44 C49 H49 119.0 . . ?
F13 C50 F14 106.0(11) . . ?
F13 C50 F15 105.5(10) . . ?
F14 C50 F15 103.0(10) . . ?
F13 C50 C46 113.5(9) . . ?
F14 C50 C46 114.5(8) . . ?
F15 C50 C46 113.4(10) . . ?
F18 C51 F17 105.0(13) . . ?
F18 C51 F16 103.8(9) . . ?
F17 C51 F16 107.5(10) . . ?
F18 C51 C48 112.9(9) . . ?
F17 C51 C48 113.4(9) . . ?
F16 C51 C48 113.4(12) . . ?
C57 C52 C53 114.7(7) . . ?
C57 C52 B1 121.9(6) . . ?
C53 C52 B1 122.7(6) . . ?
C54 C53 C52 122.6(7) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C55 121.0(7) . . ?
C53 C54 C58 120.3(7) . . ?
C55 C54 C58 118.5(7) . . ?
C54 C55 C56 117.7(7) . . ?
C54 C55 H55 121.2 . . ?
C56 C55 H55 121.2 . . ?
C57 C56 C55 121.0(7) . . ?
C57 C56 C59 120.9(7) . . ?
C55 C56 C59 118.0(7) . . ?
C56 C57 C52 123.0(7) . . ?
C56 C57 H57 118.5 . . ?
C52 C57 H57 118.5 . . ?
F20 C58 F19 108.4(8) . . ?
F20 C58 F21 106.0(8) . . ?
F19 C58 F21 103.1(7) . . ?
F20 C58 C54 113.7(7) . . ?
F19 C58 C54 113.0(8) . . ?
F21 C58 C54 112.1(8) . . ?
F24 C59 F23 107.5(10) . . ?
F24 C59 F22 103.4(10) . . ?
F23 C59 F22 102.2(9) . . ?
F24 C59 C56 114.8(8) . . ?
F23 C59 C56 115.3(7) . . ?
F22 C59 C56 112.3(8) . . ?
C52 B1 C28 113.0(6) . . ?
C52 B1 C36 114.1(6) . . ?
C28 B1 C36 103.1(6) . . ?
C52 B1 C44 102.1(6) . . ?
C28 B1 C44 112.4(6) . . ?
C36 B1 C44 112.6(6) . . ?
C26 Ir1 C27 95.8(5) . . ?
C26 Ir1 C1 117.8(4) . . ?
C27 Ir1 C1 146.3(4) . . ?
C26 Ir1 P2 99.6(3) . . ?
C27 Ir1 P2 93.1(3) . . ?
C1 Ir1 P2 81.5(2) . . ?
C26 Ir1 P1 98.7(3) . . ?
C27 Ir1 P1 93.9(3) . . ?
C1 Ir1 P1 82.1(2) . . ?
P2 Ir1 P1 159.59(8) . . ?
C3 P1 C14 106.1(4) . . ?
C3 P1 C17 107.9(4) . . ?
C14 P1 C17 106.3(4) . . ?
C3 P1 Ir1 102.8(2) . . ?
C14 P1 Ir1 113.6(3) . . ?
C17 P1 Ir1 119.2(3) . . ?
C9 P2 C23 107.5(4) . . ?
C9 P2 C20 108.7(4) . . ?
C23 P2 C20 105.5(4) . . ?
C9 P2 Ir1 101.4(2) . . ?
C23 P2 Ir1 119.1(3) . . ?
C20 P2 Ir1 114.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.110
