# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_sbd0306
_database_code_depnum_ccdc_archive 'CCDC 1869900'
_audit_update_record             
;
2019-01-15 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H46 Ir O P3, C7 H8'
_chemical_formula_sum            'C62 H54 Ir O P3'
_chemical_formula_weight         1100.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H54 Ir1 O1 P3'
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.22571(13)
_cell_length_b                   18.46616(17)
_cell_length_c                   20.7044(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5056.61(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39274
_cell_measurement_temperature    115
_cell_measurement_theta_max      31.5440
_cell_measurement_theta_min      2.1270
_shelx_estimated_absorpt_T_max   0.532
_shelx_estimated_absorpt_T_min   0.452
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Sheldrick)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_recrystallization_method 'Evaporation of toluene'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40071
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.827
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.19 182.15   0.30    4.99    --   28.00  73.91 -25.81  600
  2  ω      2.19 132.66   0.30    4.99    --   28.00  73.91  64.19  435
  3  ω      2.19  71.18   0.30    4.99    --   28.00  73.91 154.19  230
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      -0.0106150000
_diffrn_orient_matrix_UB_12      0.0374710000
_diffrn_orient_matrix_UB_13      -0.0032894000
_diffrn_orient_matrix_UB_21      0.0156598000
_diffrn_orient_matrix_UB_22      -0.0013399000
_diffrn_orient_matrix_UB_23      -0.0327325000
_diffrn_orient_matrix_UB_31      -0.0501920000
_diffrn_orient_matrix_UB_32      -0.0083586000
_diffrn_orient_matrix_UB_33      -0.0095269000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                14579
_reflns_number_total             14716
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 6488 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0196(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         14716
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0152
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+2.0539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0367
_refine_special_details          
;
The toluene of crystallisation was disordered and modelled in two 
positions with refined occupancies of 0.618:0.384(6).  The phenyl
rings were constrained to be regular hexagons with a C-C bond 
length of 1.39 angstroms.  The ADP of several pairs of carbons 
were constrained to be equal as follows:
C56A & C59A
C57A & C60A
C58A & C61A
C56B & C59B
C57B & C60B
C58B & C61B
C62A & C62B
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C61B) = Uanis(C58B)
Uanis(C60A) = Uanis(C57A)
Uanis(C58A) = Uanis(C61A)
Uanis(C57B) = Uanis(C60B)
Uanis(C59A) = Uanis(C56A)
Uanis(C56B) = Uanis(C59B)
Uanis(C62B) = Uanis(C62A)
3. Others
 Sof(C56B)=Sof(C57B)=Sof(H57B)=Sof(C58B)=Sof(H58B)=Sof(C59B)=Sof(H59B)=
 Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61B)=Sof(C62B)=Sof(H62A)=Sof(H62B)=
 Sof(H62C)=1-FVAR(1)
 Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=
 Sof(H61A)=Sof(C56A)=Sof(C57A)=Sof(H57A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=
 Sof(H62F)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C57B(H57B),
 C58B(H58B), C59B(H59B), C60B(H60B), C61B(H61B), C58A(H58A), C59A(H59A),
 C60A(H60A), C61A(H61A), C57A(H57A)
4.b Fitted hexagon refined as free rotating group:
 C56B(C57B,C58B,C59B,C60B,C61B), C58A(C59A,C60A,C61A,C56A,C57A)
4.c Idealised Me refined as rotating group:
 C62A(H62D,H62E,H62F), C62B(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26132(17) 0.48186(13) 0.67471(11) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.05425(15) 0.49326(13) 0.53203(10) 0.0162(4) Uani 1 1 d . . . . .
C3 C 0.0713(2) 0.41943(13) 0.53300(14) 0.0243(5) Uani 1 1 d . . . . .
H3 H 0.135927 0.401612 0.545237 0.029 Uiso 1 1 calc R . . . .
C4 C -0.0047(2) 0.37083(15) 0.51633(16) 0.0315(6) Uani 1 1 d . . . . .
H4 H 0.008448 0.320254 0.517020 0.038 Uiso 1 1 calc R . . . .
C5 C -0.0994(2) 0.39600(16) 0.49874(14) 0.0284(6) Uani 1 1 d . . . . .
H5 H -0.151137 0.362933 0.486761 0.034 Uiso 1 1 calc R . . . .
C6 C -0.11806(19) 0.46986(16) 0.49876(13) 0.0252(5) Uani 1 1 d . . . . .
H6 H -0.183141 0.487422 0.487279 0.030 Uiso 1 1 calc R . . . .
C7 C -0.04228(18) 0.51824(14) 0.51544(11) 0.0210(5) Uani 1 1 d . . . . .
H7 H -0.055951 0.568747 0.515616 0.025 Uiso 1 1 calc R . . . .
C8 C 0.08427(17) 0.61799(12) 0.60384(11) 0.0161(4) Uani 1 1 d . . . . .
C9 C 0.05121(19) 0.59104(14) 0.66362(12) 0.0223(5) Uani 1 1 d . . . . .
H9 H 0.067066 0.542731 0.675728 0.027 Uiso 1 1 calc R . . . .
C10 C -0.0045(2) 0.63447(17) 0.70512(14) 0.0277(6) Uani 1 1 d . . . . .
H10 H -0.027174 0.615559 0.745246 0.033 Uiso 1 1 calc R . . . .
C11 C -0.0271(2) 0.70513(16) 0.68844(15) 0.0300(6) Uani 1 1 d . . . . .
H11 H -0.064334 0.734921 0.717308 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0045(2) 0.73220(15) 0.62986(15) 0.0293(6) Uani 1 1 d . . . . .
H12 H -0.011254 0.780736 0.618447 0.035 Uiso 1 1 calc R . . . .
C13 C 0.05953(18) 0.68901(13) 0.58702(14) 0.0225(5) Uani 1 1 d . . . . .
H13 H 0.080092 0.707979 0.546438 0.027 Uiso 1 1 calc R . . . .
C14 C 0.17600(17) 0.60583(12) 0.47748(11) 0.0171(4) Uani 1 1 d . . . . .
C15 C 0.2401(2) 0.66601(14) 0.47872(13) 0.0233(5) Uani 1 1 d . . . . .
H15 H 0.265670 0.683056 0.518804 0.028 Uiso 1 1 calc R . . . .
C16 C 0.2665(2) 0.70101(16) 0.42200(15) 0.0339(7) Uani 1 1 d . . . . .
H16 H 0.309174 0.742365 0.423405 0.041 Uiso 1 1 calc R . . . .
C17 C 0.2309(3) 0.6758(2) 0.36325(16) 0.0417(8) Uani 1 1 d . . . . .
H17 H 0.249830 0.699469 0.324341 0.050 Uiso 1 1 calc R . . . .
C18 C 0.1678(2) 0.61636(19) 0.36127(14) 0.0357(7) Uani 1 1 d . . . . .
H18 H 0.143770 0.599039 0.320886 0.043 Uiso 1 1 calc R . . . .
C19 C 0.13911(19) 0.58156(15) 0.41801(12) 0.0239(5) Uani 1 1 d . . . . .
H19 H 0.094456 0.541310 0.416328 0.029 Uiso 1 1 calc R . . . .
C20 C 0.38206(18) 0.68662(13) 0.63904(11) 0.0169(4) Uani 1 1 d . . . . .
C21 C 0.29065(19) 0.69894(14) 0.67106(13) 0.0231(5) Uani 1 1 d . . . . .
H21 H 0.252844 0.658993 0.686963 0.028 Uiso 1 1 calc R . . . .
C22 C 0.2543(2) 0.76883(15) 0.67996(15) 0.0279(6) Uani 1 1 d . . . . .
H22 H 0.193097 0.776520 0.702941 0.034 Uiso 1 1 calc R . . . .
C23 C 0.3074(2) 0.82726(13) 0.65536(14) 0.0290(5) Uani 1 1 d . . . . .
H23 H 0.281938 0.875001 0.660695 0.035 Uiso 1 1 calc R . . . .
C24 C 0.3975(2) 0.81595(14) 0.62294(14) 0.0262(5) Uani 1 1 d . . . . .
H24 H 0.433562 0.856053 0.605718 0.031 Uiso 1 1 calc R . . . .
C25 C 0.4359(2) 0.74608(13) 0.61537(12) 0.0207(5) Uani 1 1 d . . . . .
H25 H 0.498797 0.738920 0.594104 0.025 Uiso 1 1 calc R . . . .
C26 C 0.54197(17) 0.60488(11) 0.58525(12) 0.0166(4) Uani 1 1 d . . . . .
C27 C 0.63680(19) 0.60209(14) 0.61479(13) 0.0219(5) Uani 1 1 d . . . . .
H27 H 0.641128 0.593286 0.659910 0.026 Uiso 1 1 calc R . . . .
C28 C 0.7246(2) 0.61191(15) 0.57949(15) 0.0285(6) Uani 1 1 d . . . . .
H28 H 0.788525 0.608483 0.600186 0.034 Uiso 1 1 calc R . . . .
C29 C 0.7193(2) 0.62679(15) 0.51378(14) 0.0273(6) Uani 1 1 d . . . . .
H29 H 0.779438 0.634781 0.489732 0.033 Uiso 1 1 calc R . . . .
C30 C 0.6259(2) 0.62993(14) 0.48341(13) 0.0234(5) Uani 1 1 d . . . . .
H30 H 0.622214 0.639712 0.438429 0.028 Uiso 1 1 calc R . . . .
C31 C 0.53753(19) 0.61878(13) 0.51865(12) 0.0201(4) Uani 1 1 d . . . . .
H31 H 0.473859 0.620601 0.497480 0.024 Uiso 1 1 calc R . . . .
C32 C 0.47106(18) 0.57171(13) 0.71093(11) 0.0182(4) Uani 1 1 d . . . . .
C33 C 0.4867(2) 0.62360(16) 0.75862(13) 0.0286(6) Uani 1 1 d . . . . .
H33 H 0.469097 0.672687 0.750779 0.034 Uiso 1 1 calc R . . . .
C34 C 0.5283(3) 0.6037(2) 0.81791(15) 0.0394(7) Uani 1 1 d . . . . .
H34 H 0.538029 0.639118 0.850576 0.047 Uiso 1 1 calc R . . . .
C35 C 0.5554(3) 0.5326(2) 0.82935(14) 0.0386(7) Uani 1 1 d . . . . .
H35 H 0.584197 0.519362 0.869704 0.046 Uiso 1 1 calc R . . . .
C36 C 0.5408(2) 0.48077(18) 0.78223(14) 0.0322(6) Uani 1 1 d . . . . .
H36 H 0.560067 0.431977 0.790015 0.039 Uiso 1 1 calc R . . . .
C37 C 0.49801(18) 0.50002(14) 0.72339(11) 0.0234(5) Uani 1 1 d . . . . .
H37 H 0.486972 0.464034 0.691363 0.028 Uiso 1 1 calc R . . . .
C38 C 0.48930(18) 0.36751(12) 0.57458(11) 0.0170(4) Uani 1 1 d . . . . .
C39 C 0.5658(2) 0.41858(13) 0.56937(13) 0.0225(5) Uani 1 1 d . . . . .
H39 H 0.549730 0.466359 0.555810 0.027 Uiso 1 1 calc R . . . .
C40 C 0.66554(19) 0.40103(15) 0.58365(15) 0.0279(6) Uani 1 1 d . . . . .
H40 H 0.717028 0.436628 0.579724 0.034 Uiso 1 1 calc R . . . .
C41 C 0.6898(2) 0.33130(15) 0.60368(13) 0.0293(5) Uani 1 1 d . . . . .
H41 H 0.757697 0.319410 0.614295 0.035 Uiso 1 1 calc R . . . .
C42 C 0.6150(2) 0.27935(15) 0.60812(14) 0.0293(6) Uani 1 1 d . . . . .
H42 H 0.631501 0.231400 0.620939 0.035 Uiso 1 1 calc R . . . .
C43 C 0.51530(19) 0.29735(13) 0.59378(15) 0.0241(5) Uani 1 1 d . . . . .
H43 H 0.464147 0.261430 0.597083 0.029 Uiso 1 1 calc R . . . .
C44 C 0.28914(16) 0.31862(11) 0.58960(12) 0.0173(4) Uani 1 1 d . . . . .
C45 C 0.2938(2) 0.30550(13) 0.65633(12) 0.0241(5) Uani 1 1 d . . . . .
H45 H 0.331622 0.336986 0.683386 0.029 Uiso 1 1 calc R . . . .
C46 C 0.2431(3) 0.24652(15) 0.68309(15) 0.0313(6) Uani 1 1 d . . . . .
H46 H 0.247748 0.237316 0.728135 0.038 Uiso 1 1 calc R . . . .
C47 C 0.1855(3) 0.20102(14) 0.64397(14) 0.0325(6) Uani 1 1 d . . . . .
H47 H 0.150272 0.161237 0.662370 0.039 Uiso 1 1 calc R . . . .
C48 C 0.1800(2) 0.21389(13) 0.57857(14) 0.0266(5) Uani 1 1 d . . . . .
H48 H 0.140448 0.183040 0.551904 0.032 Uiso 1 1 calc R . . . .
C49 C 0.23203(19) 0.27195(13) 0.55128(13) 0.0204(4) Uani 1 1 d . . . . .
H49 H 0.228544 0.279817 0.505994 0.025 Uiso 1 1 calc R . . . .
C50 C 0.35132(18) 0.37964(13) 0.46976(11) 0.0172(4) Uani 1 1 d . . . . .
C51 C 0.4073(2) 0.32396(15) 0.44088(13) 0.0247(5) Uani 1 1 d . . . . .
H51 H 0.452036 0.295698 0.466415 0.030 Uiso 1 1 calc R . . . .
C52 C 0.3980(2) 0.30966(17) 0.37527(14) 0.0298(6) Uani 1 1 d . . . . .
H52 H 0.436091 0.271629 0.356236 0.036 Uiso 1 1 calc R . . . .
C53 C 0.3333(2) 0.35071(17) 0.33758(13) 0.0299(6) Uani 1 1 d . . . . .
H53 H 0.327095 0.341034 0.292686 0.036 Uiso 1 1 calc R . . . .
C54 C 0.2777(2) 0.40591(17) 0.36553(13) 0.0302(6) Uani 1 1 d . . . . .
H54 H 0.232742 0.433902 0.339865 0.036 Uiso 1 1 calc R . . . .
C55 C 0.2874(2) 0.42046(14) 0.43117(12) 0.0228(5) Uani 1 1 d . . . . .
H55 H 0.249722 0.458941 0.449814 0.027 Uiso 1 1 calc R . . . .
Ir01 Ir 0.30788(2) 0.50929(2) 0.59180(2) 0.01234(2) Uani 1 1 d . . . . .
H H 0.350(3) 0.531(2) 0.5275(17) 0.040(10) Uiso 1 1 d . . . . .
O1 O 0.23560(16) 0.46612(12) 0.72603(9) 0.0312(4) Uani 1 1 d . . . . .
P1 P 0.15773(4) 0.55577(3) 0.55267(3) 0.01364(10) Uani 1 1 d . . . . .
P2 P 0.42337(4) 0.59220(3) 0.62994(3) 0.01391(10) Uani 1 1 d . . . . .
P3 P 0.35864(4) 0.39670(3) 0.55713(3) 0.01422(10) Uani 1 1 d . . . . .
C56B C 0.5653(6) 0.5215(4) 0.3220(3) 0.056(2) Uani 0.382(6) 1 d . . P A 2
C57B C 0.6554(5) 0.5101(4) 0.2890(4) 0.049(2) Uani 0.382(6) 1 d G . P A 2
H57B H 0.707437 0.481826 0.307991 0.058 Uiso 0.382(6) 1 calc R . P A 2
C58B C 0.6693(4) 0.5402(4) 0.2281(3) 0.0462(19) Uani 0.382(6) 1 d G . P A 2
H58B H 0.730886 0.532473 0.205480 0.055 Uiso 0.382(6) 1 calc R . P A 2
C59B C 0.5932(5) 0.5817(4) 0.2002(3) 0.056(2) Uani 0.382(6) 1 d G . P A 2
H59B H 0.602678 0.602228 0.158626 0.067 Uiso 0.382(6) 1 calc R . P A 2
C60B C 0.5031(4) 0.5930(4) 0.2333(3) 0.049(2) Uani 0.382(6) 1 d G . P A 2
H60B H 0.451018 0.621337 0.214280 0.058 Uiso 0.382(6) 1 calc R . P A 2
C61B C 0.4891(4) 0.5629(4) 0.2942(3) 0.0462(19) Uani 0.382(6) 1 d G . P A 2
H61B H 0.427567 0.570690 0.316791 0.055 Uiso 0.382(6) 1 calc R . P A 2
C58A C 0.4976(4) 0.5219(3) 0.3645(2) 0.070(2) Uani 0.618(6) 1 d . . P A 1
H58A H 0.448203 0.517932 0.397580 0.084 Uiso 0.618(6) 1 calc R . P A 1
C59A C 0.5903(5) 0.4873(3) 0.3711(2) 0.065(2) Uani 0.618(6) 1 d G . P A 1
H59A H 0.604289 0.459600 0.408777 0.078 Uiso 0.618(6) 1 calc R . P A 1
C60A C 0.6627(3) 0.4931(3) 0.3227(3) 0.0718(19) Uani 0.618(6) 1 d G . P A 1
H60A H 0.726031 0.469385 0.327234 0.086 Uiso 0.618(6) 1 calc R . P A 1
C61A C 0.6423(4) 0.5335(3) 0.2676(2) 0.070(2) Uani 0.618(6) 1 d G . P A 1
H61A H 0.691688 0.537502 0.234492 0.084 Uiso 0.618(6) 1 calc R . P A 1
C56A C 0.5495(5) 0.5682(2) 0.2609(2) 0.065(2) Uani 0.618(6) 1 d G . P A 1
C57A C 0.4772(3) 0.5624(3) 0.3094(3) 0.0718(19) Uani 0.618(6) 1 d G . P A 1
H57A H 0.413860 0.586051 0.304837 0.086 Uiso 0.618(6) 1 calc R . P A 1
C62A C 0.5382(10) 0.6118(5) 0.1994(4) 0.092(3) Uani 0.618(6) 1 d . . P A 1
H62D H 0.557038 0.662328 0.207655 0.138 Uiso 0.618(6) 1 calc GR . P A 1
H62E H 0.467864 0.609724 0.184667 0.138 Uiso 0.618(6) 1 calc GR . P A 1
H62F H 0.582525 0.591704 0.165921 0.138 Uiso 0.618(6) 1 calc GR . P A 1
C62B C 0.5485(17) 0.4867(10) 0.3861(8) 0.092(3) Uani 0.382(6) 1 d . . P A 2
H62A H 0.526825 0.436470 0.379748 0.138 Uiso 0.382(6) 1 calc GR . P A 2
H62B H 0.496131 0.513294 0.409668 0.138 Uiso 0.382(6) 1 calc GR . P A 2
H62C H 0.611634 0.487501 0.410859 0.138 Uiso 0.382(6) 1 calc GR . 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 Ir01 1.893(2) . ?
C1 O1 1.153(3) . ?
C2 C3 1.382(3) . ?
C2 C7 1.400(3) . ?
C2 P1 1.841(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(3) . ?
C8 C13 1.396(3) . ?
C8 P1 1.840(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(3) . ?
C14 C19 1.398(3) . ?
C14 P1 1.827(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(3) . ?
C20 C25 1.398(3) . ?
C20 P2 1.837(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 C31 1.404(3) . ?
C26 P2 1.836(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(3) . ?
C32 C37 1.395(3) . ?
C32 P2 1.831(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(3) . ?
C38 C43 1.398(3) . ?
C38 P3 1.846(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(3) . ?
C44 C49 1.394(3) . ?
C44 P3 1.837(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.401(3) . ?
C50 C55 1.386(3) . ?
C50 P3 1.839(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(4) . ?
C55 H55 0.9500 . ?
Ir01 H 1.50(4) . ?
Ir01 P1 2.3102(6) . ?
Ir01 P2 2.3023(6) . ?
Ir01 P3 2.2996(6) . ?
C56B C57B 1.3900 . ?
C56B C61B 1.3900 . ?
C56B C62B 1.490(16) . ?
C57B H57B 0.9500 . ?
C57B C58B 1.3900 . ?
C58B H58B 0.9500 . ?
C58B C59B 1.3900 . ?
C59B H59B 0.9500 . ?
C59B C60B 1.3900 . ?
C60B H60B 0.9500 . ?
C60B C61B 1.3900 . ?
C61B H61B 0.9500 . ?
C58A H58A 0.9500 . ?
C58A C59A 1.3900 . ?
C58A C57A 1.3900 . ?
C59A H59A 0.9500 . ?
C59A C60A 1.3900 . ?
C60A H60A 0.9500 . ?
C60A C61A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C56A 1.3900 . ?
C56A C57A 1.3900 . ?
C56A C62A 1.516(10) . ?
C57A H57A 0.9500 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C62B H62A 0.9800 . ?
C62B H62B 0.9800 . ?
C62B H62C 0.9800 . ?

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
O1 C1 Ir01 177.9(2) . . ?
C3 C2 C7 118.5(2) . . ?
C3 C2 P1 119.59(18) . . ?
C7 C2 P1 121.89(19) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 P1 116.78(18) . . ?
C13 C8 C9 118.7(2) . . ?
C13 C8 P1 124.52(18) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.0(3) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C19 118.9(2) . . ?
C15 C14 P1 117.83(19) . . ?
C19 C14 P1 122.84(18) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C25 118.7(2) . . ?
C21 C20 P2 117.42(19) . . ?
C25 C20 P2 123.92(19) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C31 118.3(2) . . ?
C27 C26 P2 122.82(19) . . ?
C31 C26 P2 118.85(18) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C37 119.0(2) . . ?
C33 C32 P2 124.0(2) . . ?
C37 C32 P2 116.96(18) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.6(2) . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C43 118.2(2) . . ?
C39 C38 P3 117.96(18) . . ?
C43 C38 P3 123.82(19) . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.1(2) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(2) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 121.0(2) . . ?
C42 C43 H43 119.5 . . ?
C45 C44 P3 118.28(18) . . ?
C49 C44 C45 118.5(2) . . ?
C49 C44 P3 123.2(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(2) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(2) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 120.8(2) . . ?
C44 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C51 C50 P3 121.2(2) . . ?
C55 C50 C51 118.4(2) . . ?
C55 C50 P3 120.40(18) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 C54 121.0(2) . . ?
C50 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C1 Ir01 H 177.0(14) . . ?
C1 Ir01 P1 97.92(7) . . ?
C1 Ir01 P2 94.75(7) . . ?
C1 Ir01 P3 97.83(7) . . ?
P1 Ir01 H 84.9(14) . . ?
P2 Ir01 H 83.0(14) . . ?
P2 Ir01 P1 116.33(2) . . ?
P3 Ir01 H 81.6(14) . . ?
P3 Ir01 P1 118.51(2) . . ?
P3 Ir01 P2 120.97(2) . . ?
C2 P1 Ir01 119.18(8) . . ?
C8 P1 C2 97.62(10) . . ?
C8 P1 Ir01 118.94(7) . . ?
C14 P1 C2 102.58(10) . . ?
C14 P1 C8 104.15(10) . . ?
C14 P1 Ir01 111.92(8) . . ?
C20 P2 Ir01 117.98(8) . . ?
C26 P2 C20 100.64(10) . . ?
C26 P2 Ir01 118.60(8) . . ?
C32 P2 C20 101.81(11) . . ?
C32 P2 C26 101.16(11) . . ?
C32 P2 Ir01 113.90(8) . . ?
C38 P3 Ir01 118.44(8) . . ?
C44 P3 C38 99.64(10) . . ?
C44 P3 C50 101.49(11) . . ?
C44 P3 Ir01 116.69(7) . . ?
C50 P3 C38 101.06(11) . . ?
C50 P3 Ir01 116.53(8) . . ?
C57B C56B C61B 120.0 . . ?
C57B C56B C62B 120.1(10) . . ?
C61B C56B C62B 119.9(10) . . ?
C56B C57B H57B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C61B C60B C59B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C56B C61B H61B 120.0 . . ?
C60B C61B C56B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C59A C60A C61A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C56A C61A C60A 120.0 . . ?
C56A C61A H61A 120.0 . . ?
C61A C56A C62A 114.5(7) . . ?
C57A C56A C61A 120.0 . . ?
C57A C56A C62A 125.5(7) . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C56A C62A H62D 109.5 . . ?
C56A C62A H62E 109.5 . . ?
C56A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C56B C62B H62A 109.5 . . ?
C56B C62B H62B 109.5 . . ?
C56B C62B H62C 109.5 . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 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
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C2 C7 C6 -1.7(3) . . . . ?
C3 C2 P1 C8 -136.8(2) . . . . ?
C3 C2 P1 C14 116.8(2) . . . . ?
C3 C2 P1 Ir01 -7.5(2) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C5 C6 C7 C2 0.5(4) . . . . ?
C7 C2 C3 C4 1.6(4) . . . . ?
C7 C2 P1 C8 43.0(2) . . . . ?
C7 C2 P1 C14 -63.5(2) . . . . ?
C7 C2 P1 Ir01 172.29(15) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C8 C13 C12 1.2(4) . . . . ?
C9 C8 P1 C2 69.6(2) . . . . ?
C9 C8 P1 C14 174.65(19) . . . . ?
C9 C8 P1 Ir01 -59.9(2) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C8 -1.0(4) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
C13 C8 P1 C2 -110.2(2) . . . . ?
C13 C8 P1 C14 -5.1(2) . . . . ?
C13 C8 P1 Ir01 120.32(19) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C14 C19 C18 1.2(4) . . . . ?
C15 C14 P1 C2 170.76(19) . . . . ?
C15 C14 P1 C8 69.4(2) . . . . ?
C15 C14 P1 Ir01 -60.3(2) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C14 -1.4(5) . . . . ?
C19 C14 C15 C16 0.0(4) . . . . ?
C19 C14 P1 C2 -17.3(2) . . . . ?
C19 C14 P1 C8 -118.6(2) . . . . ?
C19 C14 P1 Ir01 111.63(19) . . . . ?
C20 C21 C22 C23 1.9(4) . . . . ?
C21 C20 C25 C24 -1.1(4) . . . . ?
C21 C20 P2 C26 179.20(19) . . . . ?
C21 C20 P2 C32 -76.9(2) . . . . ?
C21 C20 P2 Ir01 48.6(2) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C20 1.7(4) . . . . ?
C25 C20 C21 C22 -0.7(4) . . . . ?
C25 C20 P2 C26 -0.1(2) . . . . ?
C25 C20 P2 C32 103.8(2) . . . . ?
C25 C20 P2 Ir01 -130.78(19) . . . . ?
C26 C27 C28 C29 1.8(4) . . . . ?
C27 C26 C31 C30 -0.4(4) . . . . ?
C27 C26 P2 C20 101.0(2) . . . . ?
C27 C26 P2 C32 -3.5(2) . . . . ?
C27 C26 P2 Ir01 -128.77(18) . . . . ?
C27 C28 C29 C30 -1.6(4) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C29 C30 C31 C26 0.5(4) . . . . ?
C31 C26 C27 C28 -0.7(4) . . . . ?
C31 C26 P2 C20 -78.31(19) . . . . ?
C31 C26 P2 C32 177.25(18) . . . . ?
C31 C26 P2 Ir01 51.9(2) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C33 C32 C37 C36 -0.7(4) . . . . ?
C33 C32 P2 C20 -11.1(3) . . . . ?
C33 C32 P2 C26 92.4(2) . . . . ?
C33 C32 P2 Ir01 -139.2(2) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C37 -0.5(5) . . . . ?
C35 C36 C37 C32 1.1(4) . . . . ?
C37 C32 C33 C34 -0.3(4) . . . . ?
C37 C32 P2 C20 172.51(19) . . . . ?
C37 C32 P2 C26 -84.0(2) . . . . ?
C37 C32 P2 Ir01 44.4(2) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C39 C38 C43 C42 0.8(4) . . . . ?
C39 C38 P3 C44 -166.9(2) . . . . ?
C39 C38 P3 C50 89.2(2) . . . . ?
C39 C38 P3 Ir01 -39.3(2) . . . . ?
C39 C40 C41 C42 1.2(4) . . . . ?
C40 C41 C42 C43 -1.3(4) . . . . ?
C41 C42 C43 C38 0.2(4) . . . . ?
C43 C38 C39 C40 -0.9(4) . . . . ?
C43 C38 P3 C44 11.9(2) . . . . ?
C43 C38 P3 C50 -91.9(2) . . . . ?
C43 C38 P3 Ir01 139.5(2) . . . . ?
C44 C45 C46 C47 -1.4(5) . . . . ?
C45 C44 C49 C48 0.5(4) . . . . ?
C45 C44 P3 C38 65.3(2) . . . . ?
C45 C44 P3 C50 168.76(19) . . . . ?
C45 C44 P3 Ir01 -63.5(2) . . . . ?
C45 C46 C47 C48 0.9(5) . . . . ?
C46 C47 C48 C49 0.4(4) . . . . ?
C47 C48 C49 C44 -1.1(4) . . . . ?
C49 C44 C45 C46 0.7(4) . . . . ?
C49 C44 P3 C38 -114.8(2) . . . . ?
C49 C44 P3 C50 -11.4(2) . . . . ?
C49 C44 P3 Ir01 116.40(18) . . . . ?
C50 C51 C52 C53 0.3(5) . . . . ?
C51 C50 C55 C54 1.0(4) . . . . ?
C51 C50 P3 C38 30.3(2) . . . . ?
C51 C50 P3 C44 -72.0(2) . . . . ?
C51 C50 P3 Ir01 160.11(19) . . . . ?
C51 C52 C53 C54 -0.2(5) . . . . ?
C52 C53 C54 C55 0.6(5) . . . . ?
C53 C54 C55 C50 -1.0(4) . . . . ?
C55 C50 C51 C52 -0.7(4) . . . . ?
C55 C50 P3 C38 -151.7(2) . . . . ?
C55 C50 P3 C44 105.9(2) . . . . ?
C55 C50 P3 Ir01 -21.9(2) . . . . ?
P1 C2 C3 C4 -178.6(2) . . . . ?
P1 C2 C7 C6 178.59(18) . . . . ?
P1 C8 C9 C10 179.9(2) . . . . ?
P1 C8 C13 C12 -179.1(2) . . . . ?
P1 C14 C15 C16 172.3(2) . . . . ?
P1 C14 C19 C18 -170.7(2) . . . . ?
P2 C20 C21 C22 179.9(2) . . . . ?
P2 C20 C25 C24 178.3(2) . . . . ?
P2 C26 C27 C28 180.0(2) . . . . ?
P2 C26 C31 C30 178.89(19) . . . . ?
P2 C32 C33 C34 -176.6(2) . . . . ?
P2 C32 C37 C36 175.9(2) . . . . ?
P3 C38 C39 C40 178.1(2) . . . . ?
P3 C38 C43 C42 -178.0(2) . . . . ?
P3 C44 C45 C46 -179.4(2) . . . . ?
P3 C44 C49 C48 -179.37(19) . . . . ?
P3 C50 C51 C52 177.3(2) . . . . ?
P3 C50 C55 C54 -177.0(2) . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C56B C61B C60B 0.0 . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C58B C59B C60B C61B 0.0 . . . . ?
C59B C60B C61B C56B 0.0 . . . . ?
C61B C56B C57B C58B 0.0 . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C59A C58A C57A C56A 0.0 . . . . ?
C59A C60A C61A C56A 0.0 . . . . ?
C60A C61A C56A C57A 0.0 . . . . ?
C60A C61A C56A C62A 178.6(5) . . . . ?
C61A C56A C57A C58A 0.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C62A C56A C57A C58A -178.5(6) . . . . ?
C62B C56B C57B C58B 177.4(10) . . . . ?
C62B C56B C61B C60B -177.4(10) . . . . ?

_olex2_exptl_crystal_mounting_method 'oil on glass fibre'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 'SADABS v2.03 (Sheldrick)'

####################################################################### 
# 
# 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_sbd0409m
_database_code_depnum_ccdc_archive 'CCDC 1869901'
_audit_update_record             
;
2018-09-26 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H47 Ir O P2'
_chemical_formula_sum            'C46 H47 Ir O P2'
_chemical_formula_weight         869.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2491(12)
_cell_length_b                   12.2632(12)
_cell_length_c                   16.0048(15)
_cell_angle_alpha                67.732(2)
_cell_angle_beta                 88.193(2)
_cell_angle_gamma                63.247(2)
_cell_volume                     1958.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8527
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_exptl_special_details           
'The data collection nominally covered a full sphere of reciprocal space by a combination of 3 sets of ω scans each set at different φ and/or 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω. The crystal to detector distance was 4.898 cm.'
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14091
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8745
_reflns_number_total             9580
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.065
_refine_diff_density_min         -2.427
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         9580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+4.2994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          
;
The crystal exhibited evidence of non-merohedral twinning 
but a suitable model for this was not achieved. This unresolved
twinning is responsible for the large residual density peaks observed.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C41(H41), C45(H45), C44(H44), C31(H31), C20(H20), C42(H42),
 C24(H24), C21(H21), C16(H16), C23(H23), C30(H30), C38(H38), C10(H10), C13(H13),
  C27(H27), C28(H28), C37(H37), C14(H14), C6(H6), C7(H7), C35(H35), C34(H34),
 C9(H9), C3(H3)
2.b X=CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C46(H46A,H46B,H46C), C32(H32A,H32B,
 H32C), C18(H18A,H18B,H18C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.58774(2) 0.20337(2) 0.18966(2) 0.01623(6) Uani 1 1 d . . . . .
P1 P 0.74855(9) -0.01068(11) 0.23840(7) 0.0166(2) Uani 1 1 d . . . . .
P2 P 0.39453(9) 0.21207(11) 0.16774(7) 0.0161(2) Uani 1 1 d . . . . .
O1 O 0.6419(3) 0.3011(4) -0.0024(2) 0.0328(8) Uani 1 1 d . . . . .
C19 C 0.8358(4) -0.0601(4) 0.1531(3) 0.0163(7) Uani 1 1 d . . . . .
C12 C 0.8740(4) -0.0449(4) 0.3202(3) 0.0187(8) Uani 1 1 d . . . . .
C40 C 0.2921(4) 0.2831(5) 0.2394(3) 0.0186(8) Uani 1 1 d . . . . .
C17 C 0.9180(4) 0.0477(5) 0.2980(3) 0.0220(9) Uani 1 1 d . . . . .
H17 H 0.878930 0.128523 0.244389 0.026 Uiso 1 1 calc R . . . .
C26 C 0.3811(4) 0.0619(4) 0.1864(3) 0.0187(8) Uani 1 1 d . . . . .
C41 C 0.2152(4) 0.4200(4) 0.2081(3) 0.0206(8) Uani 1 1 d . . . . .
H41 H 0.205743 0.475837 0.145432 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7153(4) -0.1497(5) 0.2994(3) 0.0215(8) Uani 1 1 d . . . . .
C45 C 0.3034(4) 0.2045(5) 0.3325(3) 0.0211(8) Uani 1 1 d . . . . .
H45 H 0.356812 0.110675 0.356254 0.025 Uiso 1 1 calc R . . . .
C1 C 0.6219(4) 0.2595(5) 0.0712(3) 0.0213(8) Uani 1 1 d . . . . .
C44 C 0.2379(4) 0.2614(5) 0.3904(3) 0.0248(9) Uani 1 1 d . . . . .
H44 H 0.245261 0.205817 0.452685 0.030 Uiso 1 1 calc R . . . .
C31 C 0.2927(4) 0.0317(5) 0.2311(3) 0.0230(9) Uani 1 1 d . . . . .
H31 H 0.232212 0.092849 0.252311 0.028 Uiso 1 1 calc R . . . .
C20 C 0.9650(4) -0.1362(4) 0.1685(3) 0.0206(8) Uani 1 1 d . . . . .
H20 H 1.011269 -0.163587 0.225795 0.025 Uiso 1 1 calc R . . . .
C42 C 0.1519(4) 0.4768(5) 0.2664(3) 0.0244(9) Uani 1 1 d . . . . .
H42 H 0.100855 0.571042 0.243213 0.029 Uiso 1 1 calc R . . . .
C24 C 0.7713(4) -0.0230(5) 0.0680(3) 0.0202(8) Uani 1 1 d . . . . .
H24 H 0.683447 0.028562 0.055445 0.024 Uiso 1 1 calc R . . . .
C21 C 1.0266(4) -0.1723(5) 0.1016(3) 0.0238(9) Uani 1 1 d . . . . .
H21 H 1.114561 -0.221711 0.113099 0.029 Uiso 1 1 calc R . . . .
C16 C 1.0192(4) 0.0224(5) 0.3540(3) 0.0251(9) Uani 1 1 d . . . . .
H16 H 1.048017 0.086633 0.337978 0.030 Uiso 1 1 calc R . . . .
C23 C 0.8335(4) -0.0604(5) 0.0019(3) 0.0219(8) Uani 1 1 d . . . . .
H23 H 0.787556 -0.032861 -0.055577 0.026 Uiso 1 1 calc R . . . .
C33 C 0.3022(4) 0.3268(4) 0.0529(3) 0.0184(8) Uani 1 1 d . . . . .
C22 C 0.9619(4) -0.1376(5) 0.0177(3) 0.0207(8) Uani 1 1 d . . . . .
C30 C 0.2916(4) -0.0877(5) 0.2453(3) 0.0252(9) Uani 1 1 d . . . . .
H30 H 0.231819 -0.107665 0.277332 0.030 Uiso 1 1 calc R . . . .
C38 C 0.3209(4) 0.4356(5) -0.0001(3) 0.0226(9) Uani 1 1 d . . . . .
H38 H 0.384138 0.447063 0.022359 0.027 Uiso 1 1 calc R . . . .
C15 C 1.0786(4) -0.0954(5) 0.4328(3) 0.0273(10) Uani 1 1 d . . . . .
C10 C 0.6298(4) -0.1345(5) 0.3592(3) 0.0280(10) Uani 1 1 d . . . . .
H10 H 0.591117 -0.053459 0.367580 0.034 Uiso 1 1 calc R . . . .
C43 C 0.1616(4) 0.3991(5) 0.3580(3) 0.0241(9) Uani 1 1 d . . . . .
C13 C 0.9311(4) -0.1607(5) 0.4002(3) 0.0244(9) Uani 1 1 d . . . . .
H13 H 0.900769 -0.223782 0.417335 0.029 Uiso 1 1 calc R . . . .
C27 C 0.4654(4) -0.0283(5) 0.1537(3) 0.0225(9) Uani 1 1 d . . . . .
H27 H 0.526265 -0.009513 0.122435 0.027 Uiso 1 1 calc R . . . .
C28 C 0.4624(4) -0.1448(5) 0.1660(3) 0.0278(10) Uani 1 1 d . . . . .
H28 H 0.519774 -0.203673 0.141893 0.033 Uiso 1 1 calc R . . . .
C37 C 0.2478(4) 0.5270(5) -0.0850(3) 0.0251(9) Uani 1 1 d . . . . .
H37 H 0.260884 0.601075 -0.119771 0.030 Uiso 1 1 calc R . . . .
C29 C 0.3761(5) -0.1766(5) 0.2133(3) 0.0257(9) Uani 1 1 d . . . . .
C14 C 1.0327(4) -0.1855(5) 0.4558(3) 0.0285(10) Uani 1 1 d . . . . .
H14 H 1.070766 -0.265410 0.510101 0.034 Uiso 1 1 calc R . . . .
C36 C 0.1554(4) 0.5118(5) -0.1201(3) 0.0265(10) Uani 1 1 d . . . . .
C6 C 0.7679(4) -0.2679(5) 0.2869(3) 0.0277(10) Uani 1 1 d . . . . .
H6 H 0.825722 -0.280230 0.245994 0.033 Uiso 1 1 calc R . . . .
C7 C 0.7366(5) -0.3685(6) 0.3336(4) 0.0382(12) Uani 1 1 d . . . . .
H7 H 0.772784 -0.448332 0.323724 0.046 Uiso 1 1 calc R . . . .
C35 C 0.1365(6) 0.4056(6) -0.0673(4) 0.0416(14) Uani 1 1 d . . . . .
H35 H 0.073005 0.394474 -0.089684 0.050 Uiso 1 1 calc R . . . .
C34 C 0.2085(5) 0.3142(6) 0.0184(4) 0.0353(12) Uani 1 1 d . . . . .
H34 H 0.192980 0.242082 0.053627 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6005(5) -0.2358(6) 0.4066(4) 0.0373(13) Uani 1 1 d . . . . .
H9 H 0.543314 -0.224084 0.448020 0.045 Uiso 1 1 calc R . . . .
C8 C 0.6534(5) -0.3542(6) 0.3945(4) 0.0418(14) Uani 1 1 d . . . . .
C11 C 0.6199(7) -0.4627(8) 0.4463(6) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.640601 -0.523445 0.415597 0.096 Uiso 1 1 calc GR . . . .
H11B H 0.530781 -0.422590 0.448284 0.096 Uiso 1 1 calc GR . . . .
H11C H 0.666468 -0.512945 0.508937 0.096 Uiso 1 1 calc GR . . . .
C2 C 0.5138(4) 0.3978(5) 0.1972(3) 0.0266(9) Uani 1 1 d . . . . .
H2A H 0.439504 0.392469 0.191901 0.032 Uiso 1 1 calc R . . . .
H2B H 0.521408 0.471603 0.154107 0.032 Uiso 1 1 calc R . . . .
C3 C 0.6152(5) 0.2938(5) 0.2709(3) 0.0273(10) Uani 1 1 d . . . . .
H3 H 0.691366 0.294182 0.279424 0.033 Uiso 1 1 calc R . . . .
C4 C 0.5888(4) 0.1887(6) 0.3306(3) 0.0275(10) Uani 1 1 d . . . . .
H4A H 0.510986 0.193180 0.318959 0.033 Uiso 1 1 calc R . . . .
H4B H 0.649360 0.115277 0.381300 0.033 Uiso 1 1 calc R . . . .
C25 C 1.0286(5) -0.1802(6) -0.0533(3) 0.0293(10) Uani 1 1 d . . . . .
H25A H 1.103872 -0.170382 -0.055964 0.044 Uiso 1 1 calc GR . . . .
H25B H 0.974418 -0.124045 -0.113146 0.044 Uiso 1 1 calc GR . . . .
H25C H 1.051059 -0.273955 -0.037315 0.044 Uiso 1 1 calc GR . . . .
C46 C 0.0917(5) 0.4613(5) 0.4205(3) 0.0303(10) Uani 1 1 d . . . . .
H46A H 0.068752 0.556527 0.394367 0.045 Uiso 1 1 calc GR . . . .
H46B H 0.144084 0.416551 0.480577 0.045 Uiso 1 1 calc GR . . . .
H46C H 0.016444 0.451302 0.427338 0.045 Uiso 1 1 calc GR . . . .
C32 C 0.3753(6) -0.3053(6) 0.2278(4) 0.0381(12) Uani 1 1 d . . . . .
H32A H 0.315245 -0.316349 0.267684 0.057 Uiso 1 1 calc GR . . . .
H32B H 0.458123 -0.380886 0.256568 0.057 Uiso 1 1 calc GR . . . .
H32C H 0.351876 -0.302128 0.168631 0.057 Uiso 1 1 calc GR . . . .
C18 C 1.1896(5) -0.1212(6) 0.4909(4) 0.0365(12) Uani 1 1 d . . . . .
H18A H 1.171390 -0.040896 0.500635 0.055 Uiso 1 1 calc GR . . . .
H18B H 1.261419 -0.143350 0.459522 0.055 Uiso 1 1 calc GR . . . .
H18C H 1.207892 -0.196030 0.550117 0.055 Uiso 1 1 calc GR . . . .
C39 C 0.0736(5) 0.6154(6) -0.2113(4) 0.0394(13) Uani 1 1 d . . . . .
H39A H 0.038731 0.575132 -0.237469 0.059 Uiso 1 1 calc GR . . . .
H39B H 0.122952 0.647732 -0.253167 0.059 Uiso 1 1 calc GR . . . .
H39C H 0.006123 0.690549 -0.202278 0.059 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.2954(11) . ?
Ir1 P2 2.3519(10) . ?
Ir1 C1 1.862(4) . ?
Ir1 C2 2.188(5) . ?
Ir1 C3 2.119(4) . ?
Ir1 C4 2.193(5) . ?
P1 C19 1.823(4) . ?
P1 C12 1.840(4) . ?
P1 C5 1.835(5) . ?
P2 C40 1.825(4) . ?
P2 C26 1.833(5) . ?
P2 C33 1.837(4) . ?
O1 C1 1.161(5) . ?
C19 C20 1.398(6) . ?
C19 C24 1.402(5) . ?
C12 C17 1.392(6) . ?
C12 C13 1.389(6) . ?
C40 C41 1.387(6) . ?
C40 C45 1.405(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.396(6) . ?
C26 C31 1.391(6) . ?
C26 C27 1.392(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(6) . ?
C5 C10 1.394(6) . ?
C5 C6 1.388(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.388(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.394(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.401(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.392(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.392(6) . ?
C33 C38 1.399(6) . ?
C33 C34 1.383(6) . ?
C22 C25 1.496(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.375(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.388(6) . ?
C15 C14 1.382(7) . ?
C15 C18 1.511(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(7) . ?
C43 C46 1.501(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.393(6) . ?
C29 C32 1.511(7) . ?
C14 H14 0.9500 . ?
C36 C35 1.374(7) . ?
C36 C39 1.513(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(9) . ?
C35 H35 0.9500 . ?
C35 C34 1.391(7) . ?
C34 H34 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.387(9) . ?
C8 C11 1.504(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C3 1.445(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.449(7) . ?
C4 H4A 0.9500 . ?
C4 H4B 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
P1 Ir1 P2 112.02(4) . . ?
C1 Ir1 P1 94.89(14) . . ?
C1 Ir1 P2 103.18(13) . . ?
C1 Ir1 C2 96.0(2) . . ?
C1 Ir1 C3 115.7(2) . . ?
C1 Ir1 C4 154.25(19) . . ?
C2 Ir1 P1 146.62(13) . . ?
C2 Ir1 P2 96.02(13) . . ?
C2 Ir1 C4 66.9(2) . . ?
C3 Ir1 P1 108.27(15) . . ?
C3 Ir1 P2 120.02(14) . . ?
C3 Ir1 C2 39.15(19) . . ?
C3 Ir1 C4 39.21(19) . . ?
C4 Ir1 P1 90.84(14) . . ?
C4 Ir1 P2 97.83(12) . . ?
C19 P1 Ir1 117.79(14) . . ?
C19 P1 C12 100.59(18) . . ?
C19 P1 C5 102.7(2) . . ?
C12 P1 Ir1 113.06(15) . . ?
C5 P1 Ir1 118.04(15) . . ?
C5 P1 C12 102.09(19) . . ?
C40 P2 Ir1 110.90(13) . . ?
C40 P2 C26 103.8(2) . . ?
C40 P2 C33 101.42(19) . . ?
C26 P2 Ir1 121.89(14) . . ?
C26 P2 C33 101.63(19) . . ?
C33 P2 Ir1 114.72(14) . . ?
C20 C19 P1 123.5(3) . . ?
C20 C19 C24 117.5(4) . . ?
C24 C19 P1 119.0(3) . . ?
C17 C12 P1 117.8(3) . . ?
C13 C12 P1 123.6(3) . . ?
C13 C12 C17 118.5(4) . . ?
C41 C40 P2 121.0(3) . . ?
C41 C40 C45 117.4(4) . . ?
C45 C40 P2 120.8(3) . . ?
C12 C17 H17 119.8 . . ?
C12 C17 C16 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C31 C26 P2 124.5(3) . . ?
C31 C26 C27 117.7(4) . . ?
C27 C26 P2 117.8(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(4) . . ?
C42 C41 H41 119.4 . . ?
C10 C5 P1 118.4(4) . . ?
C6 C5 P1 123.4(4) . . ?
C6 C5 C10 118.2(4) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.2(4) . . ?
C44 C45 H45 119.4 . . ?
O1 C1 Ir1 176.3(4) . . ?
C45 C44 H44 119.7 . . ?
C45 C44 C43 120.7(4) . . ?
C43 C44 H44 119.7 . . ?
C26 C31 H31 119.6 . . ?
C26 C31 C30 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.1(5) . . ?
C15 C16 H16 119.5 . . ?
C24 C23 H23 119.3 . . ?
C24 C23 C22 121.5(4) . . ?
C22 C23 H23 119.3 . . ?
C38 C33 P2 119.8(3) . . ?
C34 C33 P2 122.1(3) . . ?
C34 C33 C38 118.0(4) . . ?
C21 C22 C25 121.1(4) . . ?
C23 C22 C21 117.7(4) . . ?
C23 C22 C25 121.3(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C16 C15 C18 119.8(5) . . ?
C14 C15 C16 118.3(4) . . ?
C14 C15 C18 121.9(5) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 120.9(5) . . ?
C9 C10 H10 119.5 . . ?
C44 C43 C46 120.9(4) . . ?
C42 C43 C44 118.1(4) . . ?
C42 C43 C46 121.0(4) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C38 C37 H37 119.5 . . ?
C38 C37 C36 120.9(4) . . ?
C36 C37 H37 119.5 . . ?
C30 C29 C28 118.5(4) . . ?
C30 C29 C32 121.2(5) . . ?
C28 C29 C32 120.2(5) . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C37 C36 C39 120.1(4) . . ?
C35 C36 C37 118.2(4) . . ?
C35 C36 C39 121.6(4) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 H7 119.4 . . ?
C36 C35 H35 119.4 . . ?
C36 C35 C34 121.3(5) . . ?
C34 C35 H35 119.4 . . ?
C33 C34 C35 120.9(5) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.0(5) . . ?
C8 C9 H9 119.5 . . ?
C7 C8 C11 121.7(7) . . ?
C9 C8 C7 118.2(5) . . ?
C9 C8 C11 120.1(6) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ir1 C2 H2A 79.6 . . ?
Ir1 C2 H2B 123.9 . . ?
H2A C2 H2B 120.0 . . ?
C3 C2 Ir1 67.8(3) . . ?
C3 C2 H2A 120.0 . . ?
C3 C2 H2B 120.0 . . ?
Ir1 C3 H3 121.8 . . ?
C2 C3 Ir1 73.0(3) . . ?
C2 C3 H3 123.4 . . ?
C2 C3 C4 113.1(4) . . ?
C4 C3 Ir1 73.2(3) . . ?
C4 C3 H3 123.4 . . ?
Ir1 C4 H4A 79.7 . . ?
Ir1 C4 H4B 124.0 . . ?
C3 C4 Ir1 67.6(2) . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
Ir1 P1 C19 C20 138.3(3) . . . . ?
Ir1 P1 C19 C24 -43.1(4) . . . . ?
Ir1 P1 C12 C17 -48.3(4) . . . . ?
Ir1 P1 C12 C13 135.1(4) . . . . ?
Ir1 P1 C5 C10 -37.0(4) . . . . ?
Ir1 P1 C5 C6 140.8(3) . . . . ?
Ir1 P2 C40 C41 89.0(3) . . . . ?
Ir1 P2 C40 C45 -80.3(4) . . . . ?
Ir1 P2 C26 C31 137.0(3) . . . . ?
Ir1 P2 C26 C27 -42.9(4) . . . . ?
Ir1 P2 C33 C38 -25.2(4) . . . . ?
Ir1 P2 C33 C34 158.8(4) . . . . ?
Ir1 C2 C3 C4 -62.6(3) . . . . ?
P1 C19 C20 C21 179.2(4) . . . . ?
P1 C19 C24 C23 -178.8(4) . . . . ?
P1 C12 C17 C16 -175.2(4) . . . . ?
P1 C12 C13 C14 174.8(4) . . . . ?
P1 C5 C10 C9 179.6(4) . . . . ?
P1 C5 C6 C7 -178.5(4) . . . . ?
P2 C40 C41 C42 -169.7(3) . . . . ?
P2 C40 C45 C44 171.1(3) . . . . ?
P2 C26 C31 C30 -177.8(3) . . . . ?
P2 C26 C27 C28 179.3(3) . . . . ?
P2 C33 C38 C37 -176.8(4) . . . . ?
P2 C33 C34 C35 177.3(5) . . . . ?
C19 P1 C12 C17 78.2(4) . . . . ?
C19 P1 C12 C13 -98.4(4) . . . . ?
C19 P1 C5 C10 -168.5(3) . . . . ?
C19 P1 C5 C6 9.4(4) . . . . ?
C19 C20 C21 C22 -1.9(7) . . . . ?
C19 C24 C23 C22 0.9(7) . . . . ?
C12 P1 C19 C20 15.0(4) . . . . ?
C12 P1 C19 C24 -166.4(4) . . . . ?
C12 P1 C5 C10 87.6(4) . . . . ?
C12 P1 C5 C6 -94.6(4) . . . . ?
C12 C17 C16 C15 0.2(7) . . . . ?
C12 C13 C14 C15 0.2(8) . . . . ?
C40 P2 C26 C31 11.1(4) . . . . ?
C40 P2 C26 C27 -168.7(3) . . . . ?
C40 P2 C33 C38 94.4(4) . . . . ?
C40 P2 C33 C34 -81.6(5) . . . . ?
C40 C41 C42 C43 -0.9(7) . . . . ?
C40 C45 C44 C43 -1.8(7) . . . . ?
C17 C12 C13 C14 -1.8(7) . . . . ?
C17 C16 C15 C14 -1.7(7) . . . . ?
C17 C16 C15 C18 178.7(5) . . . . ?
C26 P2 C40 C41 -138.4(3) . . . . ?
C26 P2 C40 C45 52.3(4) . . . . ?
C26 P2 C33 C38 -158.7(4) . . . . ?
C26 P2 C33 C34 25.3(5) . . . . ?
C26 C31 C30 C29 -1.6(7) . . . . ?
C26 C27 C28 C29 -1.4(7) . . . . ?
C41 C40 C45 C44 1.4(6) . . . . ?
C41 C42 C43 C44 0.5(7) . . . . ?
C41 C42 C43 C46 -179.3(4) . . . . ?
C5 P1 C19 C20 -90.1(4) . . . . ?
C5 P1 C19 C24 88.5(4) . . . . ?
C5 P1 C12 C17 -176.2(3) . . . . ?
C5 P1 C12 C13 7.3(4) . . . . ?
C5 C10 C9 C8 -1.3(8) . . . . ?
C5 C6 C7 C8 -0.7(8) . . . . ?
C45 C40 C41 C42 -0.1(6) . . . . ?
C45 C44 C43 C42 0.8(7) . . . . ?
C45 C44 C43 C46 -179.4(4) . . . . ?
C31 C26 C27 C28 -0.6(6) . . . . ?
C31 C30 C29 C28 -0.4(7) . . . . ?
C31 C30 C29 C32 -179.7(4) . . . . ?
C20 C19 C24 C23 -0.1(7) . . . . ?
C20 C21 C22 C23 2.6(7) . . . . ?
C20 C21 C22 C25 -178.2(4) . . . . ?
C24 C19 C20 C21 0.6(7) . . . . ?
C24 C23 C22 C21 -2.1(7) . . . . ?
C24 C23 C22 C25 178.7(4) . . . . ?
C16 C15 C14 C13 1.5(7) . . . . ?
C33 P2 C40 C41 -33.2(4) . . . . ?
C33 P2 C40 C45 157.4(3) . . . . ?
C33 P2 C26 C31 -93.9(4) . . . . ?
C33 P2 C26 C27 86.3(4) . . . . ?
C33 C38 C37 C36 -0.9(7) . . . . ?
C38 C33 C34 C35 1.2(9) . . . . ?
C38 C37 C36 C35 1.7(8) . . . . ?
C38 C37 C36 C39 177.7(5) . . . . ?
C10 C5 C6 C7 -0.6(7) . . . . ?
C10 C9 C8 C7 0.0(8) . . . . ?
C10 C9 C8 C11 -179.7(5) . . . . ?
C13 C12 C17 C16 1.6(7) . . . . ?
C27 C26 C31 C30 2.1(6) . . . . ?
C27 C28 C29 C30 1.9(7) . . . . ?
C27 C28 C29 C32 -178.8(4) . . . . ?
C37 C36 C35 C34 -1.0(9) . . . . ?
C36 C35 C34 C33 -0.4(10) . . . . ?
C6 C5 C10 C9 1.6(7) . . . . ?
C6 C7 C8 C9 1.0(8) . . . . ?
C6 C7 C8 C11 -179.3(6) . . . . ?
C34 C33 C38 C37 -0.6(7) . . . . ?
C2 C3 C4 Ir1 62.6(3) . . . . ?
C18 C15 C14 C13 -178.9(5) . . . . ?
C39 C36 C35 C34 -177.0(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'oil on glass fibre'
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_sbd0409m            
;
PROBLEM: Check Calcd Resid. Dens. 0.81A From Ir1 4.19 eA-3
RESPONSE: The large residual density peaks are due to unresolved 
non-merohedral twinning.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_sbd0303m
_database_code_depnum_ccdc_archive 'CCDC 1871229'
_audit_update_record             
;
2018-10-03 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2017-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5318)
;
_chemical_name_common            
'Iridium allyl carbonyl bis(triphenylphosphine)'
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H35 Ir O P2'
_chemical_formula_sum            'C40 H35 Ir O P2'
_chemical_formula_weight         785.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2878(7)
_cell_length_b                   18.4100(12)
_cell_length_c                   17.6432(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.633(2)
_cell_angle_gamma                90.00
_cell_volume                     3340.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8117
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    4.124
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26828
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.60
_diffrn_ambient_temperature      115.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7834
_reflns_number_total             9645
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         9645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0343P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0721
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C30(H30), C22(H22), C24(H24), C29(H29), C28(H28), C6(H6), C27(H27),
 C18(H18), C12(H12), C21(H21), C14(H14), C15(H15), C20(H20), C10(H10), C8(H8),
 C23(H23), C3(H3), C9(H9), C4(H4), C2(H2), C17(H17), C26(H26), C5(H5), C11(H11),
  C36(H36), C39(H39), C32(H32), C35(H35), C33(H33), C34(H34)
2.b X=CH2 refined with riding coordinates:
 C38(H38a,H38b), C40(H40a,H40b)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ir1 Ir 0.236495(10) 0.115052(6) 0.300789(6) 0.02241(4) Uani 1 d . . .
P2 P 0.36743(7) 0.14392(4) 0.20200(4) 0.02019(14) Uani 1 d . . .
P1 P 0.09027(7) 0.20823(4) 0.32930(4) 0.02316(15) Uani 1 d . . .
C37 C 0.1310(3) 0.05555(15) 0.23989(17) 0.0260(6) Uani 1 d . . .
C16 C 0.2538(3) 0.38559(17) 0.49257(19) 0.0330(7) Uani 1 d . . .
H16 H 0.2879 0.4210 0.5269 0.040 Uiso 1 calc . . R
C30 C 0.6417(3) 0.12432(16) 0.20398(17) 0.0267(6) Uani 1 d . . .
H30 H 0.6488 0.1755 0.1983 0.032 Uiso 1 calc . . R
O1 O 0.0671(2) 0.01857(12) 0.20089(13) 0.0379(5) Uani 1 d . . .
C22 C 0.4906(3) 0.38446(15) 0.17752(19) 0.0312(7) Uani 1 d . . .
H22 H 0.5121 0.4344 0.1729 0.037 Uiso 1 calc . . R
C24 C 0.4416(3) 0.26905(15) 0.12005(16) 0.0250(6) Uani 1 d . . .
H24 H 0.4314 0.2400 0.0758 0.030 Uiso 1 calc . . R
C29 C 0.7540(3) 0.08161(19) 0.20813(16) 0.0293(6) Uani 1 d . . .
H29 H 0.8372 0.1036 0.2051 0.035 Uiso 1 calc . . R
C28 C 0.7433(3) 0.00737(17) 0.21670(16) 0.0298(6) Uani 1 d . . .
H28 H 0.8196 -0.0217 0.2196 0.036 Uiso 1 calc . . R
C6 C -0.1206(3) 0.26527(16) 0.23761(18) 0.0322(7) Uani 1 d . . .
H6 H -0.1780 0.2431 0.2720 0.039 Uiso 1 calc . . R
C27 C 0.6229(3) -0.02517(16) 0.22105(16) 0.0307(6) Uani 1 d . . .
H27 H 0.6163 -0.0763 0.2267 0.037 Uiso 1 calc . . R
C18 C 0.1733(3) 0.35194(17) 0.36798(17) 0.0305(6) Uani 1 d . . .
H18 H 0.1541 0.3651 0.3168 0.037 Uiso 1 calc . . R
C12 C -0.1351(3) 0.22422(19) 0.41676(17) 0.0353(7) Uani 1 d . . .
H12 H -0.1158 0.2747 0.4179 0.042 Uiso 1 calc . . R
C21 C 0.4752(3) 0.35408(17) 0.24850(17) 0.0327(7) Uani 1 d . . .
H21 H 0.4884 0.3829 0.2927 0.039 Uiso 1 calc . . R
C14 C 0.1806(3) 0.26406(17) 0.46715(16) 0.0309(7) Uani 1 d . . .
H14 H 0.1658 0.2160 0.4846 0.037 Uiso 1 calc . . R
C19 C 0.4232(2) 0.23818(14) 0.19121(15) 0.0203(5) Uani 1 d . . .
C15 C 0.2322(3) 0.31506(18) 0.51685(17) 0.0336(7) Uani 1 d . . .
H15 H 0.2531 0.3018 0.5678 0.040 Uiso 1 calc . . R
C7 C -0.0527(3) 0.17649(17) 0.38069(15) 0.0270(6) Uani 1 d . . .
C25 C 0.5199(3) 0.09230(15) 0.20810(15) 0.0218(5) Uani 1 d . . .
C20 C 0.4405(3) 0.28155(16) 0.25518(17) 0.0275(6) Uani 1 d . . .
H20 H 0.4285 0.2613 0.3040 0.033 Uiso 1 calc . . R
C10 C -0.2760(3) 0.1254(2) 0.45050(18) 0.0395(8) Uani 1 d . . .
H10 H -0.3527 0.1085 0.4736 0.047 Uiso 1 calc . . R
C13 C 0.1496(3) 0.28167(16) 0.39188(15) 0.0248(6) Uani 1 d . . .
C8 C -0.0829(3) 0.10283(18) 0.38057(18) 0.0337(7) Uani 1 d . . .
H8 H -0.0272 0.0696 0.3561 0.040 Uiso 1 calc . . R
C23 C 0.4746(3) 0.34196(17) 0.11355(17) 0.0297(6) Uani 1 d . . .
H23 H 0.4862 0.3626 0.0649 0.036 Uiso 1 calc . . R
C3 C 0.0437(4) 0.3319(2) 0.13684(18) 0.0436(9) Uani 1 d . . .
H3 H 0.1000 0.3551 0.1026 0.052 Uiso 1 calc . . R
C9 C -0.1939(3) 0.0767(2) 0.41598(18) 0.0390(8) Uani 1 d . . .
H9 H -0.2126 0.0262 0.4163 0.047 Uiso 1 calc . . R
C4 C -0.0905(4) 0.33725(19) 0.12623(19) 0.0426(8) Uani 1 d . . .
H4 H -0.1261 0.3641 0.0846 0.051 Uiso 1 calc . . R
C2 C 0.0950(3) 0.29221(18) 0.19809(17) 0.0357(7) Uani 1 d . . .
H2 H 0.1866 0.2878 0.2049 0.043 Uiso 1 calc . . R
C17 C 0.2253(3) 0.40391(18) 0.41816(19) 0.0345(7) Uani 1 d . . .
H17 H 0.2410 0.4519 0.4009 0.041 Uiso 1 calc . . R
C26 C 0.5108(3) 0.01762(16) 0.21704(17) 0.0286(6) Uani 1 d . . .
H26 H 0.4278 -0.0045 0.2205 0.034 Uiso 1 calc . . R
C5 C -0.1707(3) 0.30398(18) 0.17550(19) 0.0383(8) Uani 1 d . . .
H5 H -0.2623 0.3072 0.1674 0.046 Uiso 1 calc . . R
C1 C 0.0136(3) 0.25895(16) 0.24935(16) 0.0269(6) Uani 1 d . . .
C11 C -0.2462(3) 0.1984(2) 0.45129(18) 0.0402(8) Uani 1 d . . .
H11 H -0.3021 0.2315 0.4757 0.048 Uiso 1 calc . . R
C31 C 0.3079(3) 0.12190(14) 0.10535(15) 0.0210(5) Uani 1 d . . .
C38 C 0.3970(3) 0.1387(2) 0.38246(17) 0.0353(7) Uani 1 d . . .
H38A H 0.3374 0.1754 0.3967 0.042 Uiso 1 calc . . R
H38B H 0.4817 0.1517 0.3673 0.042 Uiso 1 calc . . R
C36 C 0.3882(3) 0.09348(16) 0.05090(16) 0.0262(6) Uani 1 d . . .
H36 H 0.4773 0.0845 0.0631 0.031 Uiso 1 calc . . R
C39 C 0.3587(3) 0.06350(19) 0.38383(18) 0.0385(8) Uani 1 d . . .
H39 H 0.4144 0.0248 0.3701 0.046 Uiso 1 calc . . R
C32 C 0.1778(3) 0.13569(17) 0.08658(18) 0.0301(6) Uani 1 d . . .
H32 H 0.1222 0.1557 0.1232 0.036 Uiso 1 calc . . R
C40 C 0.2291(3) 0.0529(2) 0.40771(18) 0.0395(8) Uani 1 d . . .
H40A H 0.1775 0.0936 0.4208 0.047 Uiso 1 calc . . R
H40B H 0.1943 0.0053 0.4106 0.047 Uiso 1 calc . . R
C35 C 0.3391(3) 0.07823(18) -0.02080(17) 0.0340(7) Uani 1 d . . .
H35 H 0.3946 0.0588 -0.0578 0.041 Uiso 1 calc . . R
C33 C 0.1294(3) 0.11995(19) 0.0136(2) 0.0394(8) Uani 1 d . . .
H33 H 0.0407 0.1293 0.0006 0.047 Uiso 1 calc . . R
C34 C 0.2099(4) 0.0909(2) -0.03929(19) 0.0416(8) Uani 1 d . . .
H34 H 0.1765 0.0796 -0.0886 0.050 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P2 2.2953(7) . ?
Ir1 P1 2.3456(7) . ?
Ir1 C37 1.862(3) . ?
Ir1 C38 2.204(3) . ?
Ir1 C39 2.127(3) . ?
Ir1 C40 2.209(3) . ?
P2 C19 1.839(3) . ?
P2 C25 1.835(3) . ?
P2 C31 1.841(3) . ?
P1 C7 1.845(3) . ?
P1 C13 1.839(3) . ?
P1 C1 1.849(3) . ?
C37 O1 1.159(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(4) . ?
C16 C17 1.379(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.397(4) . ?
C30 C25 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.385(4) . ?
C22 C23 1.379(4) . ?
C24 H24 0.9500 . ?
C24 C19 1.396(4) . ?
C24 C23 1.390(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.380(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(4) . ?
C6 C1 1.396(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.397(4) . ?
C18 H18 0.9500 . ?
C18 C13 1.384(4) . ?
C18 C17 1.399(4) . ?
C12 H12 0.9500 . ?
C12 C7 1.388(4) . ?
C12 C11 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C14 C13 1.395(4) . ?
C19 C20 1.390(4) . ?
C15 H15 0.9500 . ?
C7 C8 1.391(4) . ?
C25 C26 1.387(4) . ?
C20 H20 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.384(5) . ?
C10 C11 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(4) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C3 C2 1.396(4) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.361(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.391(4) . ?
C17 H17 0.9500 . ?
C26 H26 0.9500 . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C31 C36 1.387(4) . ?
C31 C32 1.393(4) . ?
C38 H38A 0.9500 . ?
C38 H38B 0.9500 . ?
C38 C39 1.440(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.378(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.422(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(4) . ?
C40 H40A 0.9500 . ?
C40 H40B 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.380(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(5) . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ir1 P1 112.79(3) . . ?
C37 Ir1 P2 92.47(8) . . ?
C37 Ir1 P1 100.79(9) . . ?
C37 Ir1 C38 155.14(13) . . ?
C37 Ir1 C39 117.28(14) . . ?
C37 Ir1 C40 98.90(13) . . ?
C38 Ir1 P2 90.33(9) . . ?
C38 Ir1 P1 100.85(9) . . ?
C38 Ir1 C40 65.62(13) . . ?
C39 Ir1 P2 106.16(9) . . ?
C39 Ir1 P1 123.28(10) . . ?
C39 Ir1 C38 38.81(13) . . ?
C39 Ir1 C40 38.24(12) . . ?
C40 Ir1 P2 143.46(9) . . ?
C40 Ir1 P1 99.07(9) . . ?
C19 P2 Ir1 119.25(9) . . ?
C19 P2 C31 102.03(12) . . ?
C25 P2 Ir1 110.78(9) . . ?
C25 P2 C19 103.06(12) . . ?
C25 P2 C31 101.62(12) . . ?
C31 P2 Ir1 117.76(9) . . ?
C7 P1 Ir1 113.52(10) . . ?
C7 P1 C1 101.89(13) . . ?
C13 P1 Ir1 117.56(9) . . ?
C13 P1 C7 101.15(13) . . ?
C13 P1 C1 102.34(13) . . ?
C1 P1 Ir1 117.90(9) . . ?
O1 C37 Ir1 178.7(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C25 C30 C29 120.3(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C19 120.5(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.2 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C1 120.1(3) . . ?
C1 C6 H6 119.9 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C13 C18 H18 119.5 . . ?
C13 C18 C17 120.9(3) . . ?
C17 C18 H18 119.5 . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C11 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.3(3) . . ?
C13 C14 H14 119.3 . . ?
C24 C19 P2 121.9(2) . . ?
C20 C19 P2 119.4(2) . . ?
C20 C19 C24 118.6(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C12 C7 P1 122.1(2) . . ?
C12 C7 C8 118.6(3) . . ?
C8 C7 P1 119.3(2) . . ?
C30 C25 P2 123.3(2) . . ?
C26 C25 P2 117.4(2) . . ?
C26 C25 C30 119.4(3) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C18 C13 P1 124.2(2) . . ?
C18 C13 C14 118.0(3) . . ?
C14 C13 P1 117.6(2) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C1 P1 123.6(2) . . ?
C2 C1 P1 117.8(2) . . ?
C2 C1 C6 118.5(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C36 C31 P2 122.4(2) . . ?
C36 C31 C32 119.4(3) . . ?
C32 C31 P2 118.2(2) . . ?
Ir1 C38 H38A 80.6 . . ?
Ir1 C38 H38B 122.8 . . ?
H38A C38 H38B 120.0 . . ?
C39 C38 Ir1 67.70(18) . . ?
C39 C38 H38A 120.0 . . ?
C39 C38 H38B 120.0 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
Ir1 C39 H39 120.6 . . ?
C38 C39 Ir1 73.49(18) . . ?
C38 C39 H39 123.4 . . ?
C40 C39 Ir1 74.02(18) . . ?
C40 C39 C38 113.3(3) . . ?
C40 C39 H39 123.4 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
Ir1 C40 H40A 80.4 . . ?
Ir1 C40 H40B 123.1 . . ?
C39 C40 Ir1 67.74(17) . . ?
C39 C40 H40A 120.0 . . ?
C39 C40 H40B 120.0 . . ?
H40A C40 H40B 120.0 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P2 C19 C24 -146.32(19) . . . . ?
Ir1 P2 C19 C20 29.8(3) . . . . ?
Ir1 P2 C25 C30 -129.1(2) . . . . ?
Ir1 P2 C25 C26 51.1(2) . . . . ?
Ir1 P2 C31 C36 -138.9(2) . . . . ?
Ir1 P2 C31 C32 42.2(3) . . . . ?
Ir1 P1 C7 C12 165.8(2) . . . . ?
Ir1 P1 C7 C8 -17.2(3) . . . . ?
Ir1 P1 C13 C18 108.9(2) . . . . ?
Ir1 P1 C13 C14 -66.7(2) . . . . ?
Ir1 P1 C1 C6 123.7(2) . . . . ?
Ir1 P1 C1 C2 -56.0(3) . . . . ?
Ir1 C38 C39 C40 -63.9(2) . . . . ?
P2 Ir1 P1 C7 158.29(10) . . . . ?
P2 Ir1 P1 C13 -84.00(11) . . . . ?
P2 Ir1 P1 C1 39.29(12) . . . . ?
P2 Ir1 C37 O1 12(12) . . . . ?
P2 Ir1 C38 C39 -115.91(18) . . . . ?
P2 Ir1 C39 C38 69.47(19) . . . . ?
P2 Ir1 C39 C40 -169.62(19) . . . . ?
P2 Ir1 C40 C39 16.9(3) . . . . ?
P2 C19 C20 C21 -176.2(2) . . . . ?
P2 C25 C26 C27 179.1(2) . . . . ?
P2 C31 C36 C35 -179.7(2) . . . . ?
P2 C31 C32 C33 179.7(2) . . . . ?
P1 Ir1 P2 C19 35.71(10) . . . . ?
P1 Ir1 P2 C25 155.02(10) . . . . ?
P1 Ir1 P2 C31 -88.67(10) . . . . ?
P1 Ir1 C37 O1 126(12) . . . . ?
P1 Ir1 C38 C39 130.79(18) . . . . ?
P1 Ir1 C39 C38 -62.8(2) . . . . ?
P1 Ir1 C39 C40 58.1(2) . . . . ?
P1 Ir1 C40 C39 -134.0(2) . . . . ?
P1 C7 C8 C9 -177.1(3) . . . . ?
C37 Ir1 P2 C19 138.50(13) . . . . ?
C37 Ir1 P2 C25 -102.19(13) . . . . ?
C37 Ir1 P2 C31 14.12(13) . . . . ?
C37 Ir1 P1 C7 60.95(13) . . . . ?
C37 Ir1 P1 C13 178.67(13) . . . . ?
C37 Ir1 P1 C1 -58.04(14) . . . . ?
C37 Ir1 C38 C39 -19.3(4) . . . . ?
C37 Ir1 C39 C38 171.00(18) . . . . ?
C37 Ir1 C39 C40 -68.1(2) . . . . ?
C37 Ir1 C40 C39 123.4(2) . . . . ?
C30 C29 C28 C27 0.1(4) . . . . ?
C30 C25 C26 C27 -0.7(4) . . . . ?
C22 C21 C20 C19 1.2(5) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
C29 C30 C25 P2 -179.2(2) . . . . ?
C29 C30 C25 C26 0.6(4) . . . . ?
C29 C28 C27 C26 -0.3(4) . . . . ?
C28 C27 C26 C25 0.5(4) . . . . ?
C12 C7 C8 C9 0.0(5) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C19 P2 C25 C30 -0.5(3) . . . . ?
C19 P2 C25 C26 179.7(2) . . . . ?
C19 P2 C31 C36 88.5(2) . . . . ?
C19 P2 C31 C32 -90.4(2) . . . . ?
C19 C24 C23 C22 0.5(4) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C15 C14 C13 P1 176.5(2) . . . . ?
C15 C14 C13 C18 0.6(4) . . . . ?
C7 P1 C13 C18 -126.9(3) . . . . ?
C7 P1 C13 C14 57.5(2) . . . . ?
C7 P1 C1 C6 -1.3(3) . . . . ?
C7 P1 C1 C2 179.1(2) . . . . ?
C7 C12 C11 C10 0.2(5) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C25 P2 C19 C24 90.5(2) . . . . ?
C25 P2 C19 C20 -93.3(2) . . . . ?
C25 P2 C31 C36 -17.7(3) . . . . ?
C25 P2 C31 C32 163.4(2) . . . . ?
C25 C30 C29 C28 -0.3(4) . . . . ?
C13 P1 C7 C12 38.9(3) . . . . ?
C13 P1 C7 C8 -144.1(2) . . . . ?
C13 P1 C1 C6 -105.7(3) . . . . ?
C13 P1 C1 C2 74.7(3) . . . . ?
C13 C18 C17 C16 0.0(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C23 C22 C21 C20 -1.7(5) . . . . ?
C23 C24 C19 P2 175.3(2) . . . . ?
C23 C24 C19 C20 -0.9(4) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C3 C2 C1 P1 -179.4(3) . . . . ?
C3 C2 C1 C6 0.9(5) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C4 C3 C2 C1 -1.1(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C17 C16 C15 C14 -1.1(5) . . . . ?
C17 C18 C13 P1 -176.4(2) . . . . ?
C17 C18 C13 C14 -0.8(4) . . . . ?
C5 C6 C1 P1 -179.4(2) . . . . ?
C5 C6 C1 C2 0.2(4) . . . . ?
C1 P1 C7 C12 -66.4(3) . . . . ?
C1 P1 C7 C8 110.6(3) . . . . ?
C1 P1 C13 C18 -21.9(3) . . . . ?
C1 P1 C13 C14 162.4(2) . . . . ?
C1 C6 C5 C4 -1.2(5) . . . . ?
C11 C12 C7 P1 176.4(2) . . . . ?
C11 C12 C7 C8 -0.7(5) . . . . ?
C11 C10 C9 C8 -1.6(5) . . . . ?
C31 P2 C19 C24 -14.6(2) . . . . ?
C31 P2 C19 C20 161.5(2) . . . . ?
C31 P2 C25 C30 104.9(3) . . . . ?
C31 P2 C25 C26 -74.9(2) . . . . ?
C31 C36 C35 C34 -0.1(5) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C38 Ir1 P2 C19 -66.21(14) . . . . ?
C38 Ir1 P2 C25 53.10(13) . . . . ?
C38 Ir1 P2 C31 169.41(14) . . . . ?
C38 Ir1 P1 C7 -106.73(13) . . . . ?
C38 Ir1 P1 C13 10.98(14) . . . . ?
C38 Ir1 P1 C1 134.28(14) . . . . ?
C38 Ir1 C37 O1 -84(12) . . . . ?
C38 Ir1 C39 C40 120.9(3) . . . . ?
C38 Ir1 C40 C39 -36.2(2) . . . . ?
C38 C39 C40 Ir1 63.6(2) . . . . ?
C36 C31 C32 C33 0.8(4) . . . . ?
C36 C35 C34 C33 0.9(5) . . . . ?
C39 Ir1 P2 C19 -102.15(14) . . . . ?
C39 Ir1 P2 C25 17.16(14) . . . . ?
C39 Ir1 P2 C31 133.47(14) . . . . ?
C39 Ir1 P1 C7 -72.15(15) . . . . ?
C39 Ir1 P1 C13 45.57(16) . . . . ?
C39 Ir1 P1 C1 168.86(16) . . . . ?
C39 Ir1 C37 O1 -97(12) . . . . ?
C32 C31 C36 C35 -0.8(4) . . . . ?
C32 C33 C34 C35 -0.9(6) . . . . ?
C40 Ir1 P2 C19 -112.94(19) . . . . ?
C40 Ir1 P2 C25 6.4(2) . . . . ?
C40 Ir1 P2 C31 122.68(19) . . . . ?
C40 Ir1 P1 C7 -40.00(14) . . . . ?
C40 Ir1 P1 C13 77.72(14) . . . . ?
C40 Ir1 P1 C1 -158.99(15) . . . . ?
C40 Ir1 C37 O1 -133(12) . . . . ?
C40 Ir1 C38 C39 35.66(19) . . . . ?
C40 Ir1 C39 C38 -120.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
