# 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_AX904
_database_code_depnum_ccdc_archive 'CCDC 1431007'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2016-10-11 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         ?
_chemical_formula_sum            'C30 H57 Ir O2 P2'
_chemical_formula_weight         703.89

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 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                   15.3157(11)
_cell_length_b                   12.5538(9)
_cell_length_c                   17.5443(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.3035(18)
_cell_angle_gamma                90
_cell_volume                     3253.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9712
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      30.47

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            105189
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7099
_reflns_number_gt                6481
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0177P)²+5.1956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7099
_refine_ls_number_parameters     342
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.56345(15) 0.93246(18) 0.31451(13) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.53662(15) 1.03176(18) 0.33632(14) 0.0191(4) Uani 1 1 d . . . . .
C3 C 0.58608(16) 1.08765(18) 0.40231(14) 0.0201(5) Uani 1 1 d . . . . .
C4 C 0.66653(15) 1.03828(19) 0.44434(14) 0.0211(5) Uani 1 1 d . . . . .
H4 H 0.7022 1.0749 0.4892 0.025 Uiso 1 1 calc R U . . .
C5 C 0.69901(15) 0.93991(19) 0.42612(13) 0.0203(5) Uani 1 1 d . . . . .
C6 C 0.64366(16) 0.88877(18) 0.36075(14) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.28951(17) 0.9953(2) 0.23008(17) 0.0296(6) Uani 1 1 d . . . . .
C8 C 0.3036(2) 0.9239(3) 0.3027(2) 0.0424(7) Uani 1 1 d . . . . .
H8A H 0.3463 0.9580 0.3477 0.064 Uiso 1 1 calc R U . . .
H8B H 0.3280 0.8551 0.2919 0.064 Uiso 1 1 calc R U . . .
H8C H 0.2456 0.9129 0.3153 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2229(2) 0.9412(3) 0.1604(2) 0.0560(10) Uani 1 1 d . . . . .
H9A H 0.2494 0.8748 0.1474 0.084 Uiso 1 1 calc R U . . .
H9B H 0.2099 0.9888 0.1145 0.084 Uiso 1 1 calc R U . . .
H9C H 0.1666 0.9252 0.1747 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2517(2) 1.1017(2) 0.2488(2) 0.0412(7) Uani 1 1 d . . . . .
H10A H 0.1999 1.0890 0.2706 0.062 Uiso 1 1 calc R U . . .
H10B H 0.2321 1.1439 0.2003 0.062 Uiso 1 1 calc R U . . .
H10C H 0.2987 1.1406 0.2875 0.062 Uiso 1 1 calc R U . . .
C11 C 0.40834(19) 1.0955(2) 0.12921(16) 0.0331(6) Uani 1 1 d . . . . .
C12 C 0.3606(3) 1.0447(3) 0.04983(19) 0.0616(11) Uani 1 1 d . . . . .
H12A H 0.2954 1.0407 0.0449 0.092 Uiso 1 1 calc R U . . .
H12B H 0.3844 0.9728 0.0471 0.092 Uiso 1 1 calc R U . . .
H12C H 0.3713 1.0881 0.0067 0.092 Uiso 1 1 calc R U . . .
C13 C 0.3695(3) 1.2063(3) 0.1349(2) 0.0496(8) Uani 1 1 d . . . . .
H13A H 0.3947 1.2348 0.1881 0.074 Uiso 1 1 calc R U . . .
H13B H 0.3035 1.2016 0.1240 0.074 Uiso 1 1 calc R U . . .
H13C H 0.3854 1.2534 0.0961 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5093(2) 1.1068(3) 0.1348(2) 0.0590(10) Uani 1 1 d . . . . .
H14A H 0.5171 1.1502 0.0906 0.088 Uiso 1 1 calc R U . . .
H14B H 0.5357 1.0361 0.1325 0.088 Uiso 1 1 calc R U . . .
H14C H 0.5398 1.1413 0.1848 0.088 Uiso 1 1 calc R U . . .
C15 C 0.55334(16) 1.19255(19) 0.43036(15) 0.0238(5) Uani 1 1 d . . . . .
C16 C 0.46818(19) 1.1699(2) 0.45777(18) 0.0362(6) Uani 1 1 d . . . . .
H16A H 0.4834 1.1221 0.5036 0.054 Uiso 1 1 calc R U . . .
H16B H 0.4224 1.1362 0.4148 0.054 Uiso 1 1 calc R U . . .
H16C H 0.4442 1.2370 0.4725 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5321(2) 1.2757(2) 0.36424(17) 0.0332(6) Uani 1 1 d . . . . .
H17A H 0.5159 1.3432 0.3849 0.050 Uiso 1 1 calc R U . . .
H17B H 0.4813 1.2509 0.3213 0.050 Uiso 1 1 calc R U . . .
H17C H 0.5854 1.2862 0.3442 0.050 Uiso 1 1 calc R U . . .
C18 C 0.62439(19) 1.2420(2) 0.49945(17) 0.0328(6) Uani 1 1 d . . . . .
H18A H 0.6795 1.2570 0.4831 0.049 Uiso 1 1 calc R U . . .
H18B H 0.6384 1.1922 0.5440 0.049 Uiso 1 1 calc R U . . .
H18C H 0.6007 1.3084 0.5155 0.049 Uiso 1 1 calc R U . . .
C19 C 0.78700(16) 0.8908(2) 0.47691(15) 0.0258(5) Uani 1 1 d . . . . .
C20 C 0.83860(18) 0.9667(2) 0.54144(16) 0.0355(6) Uani 1 1 d . . . . .
H20A H 0.8535 1.0321 0.5171 0.053 Uiso 1 1 calc R U . . .
H20B H 0.8945 0.9324 0.5717 0.053 Uiso 1 1 calc R U . . .
H20C H 0.8008 0.9842 0.5769 0.053 Uiso 1 1 calc R U . . .
C21 C 0.85153(17) 0.8612(2) 0.42649(17) 0.0330(6) Uani 1 1 d . . . . .
H21A H 0.8643 0.9246 0.3987 0.050 Uiso 1 1 calc R U . . .
H21B H 0.8233 0.8066 0.3879 0.050 Uiso 1 1 calc R U . . .
H21C H 0.9082 0.8335 0.4607 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7638(2) 0.7906(2) 0.51800(18) 0.0382(7) Uani 1 1 d . . . . .
H22A H 0.8199 0.7566 0.5483 0.057 Uiso 1 1 calc R U . . .
H22B H 0.7299 0.7407 0.4781 0.057 Uiso 1 1 calc R U . . .
H22C H 0.7270 0.8106 0.5537 0.057 Uiso 1 1 calc R U . . .
C23 C 0.67432(18) 0.7146(2) 0.19609(16) 0.0278(5) Uani 1 1 d . . . . .
C24 C 0.6189(2) 0.6794(3) 0.11406(17) 0.0379(7) Uani 1 1 d . . . . .
H24A H 0.6587 0.6736 0.0787 0.057 Uiso 1 1 calc R U . . .
H24B H 0.5714 0.7320 0.0929 0.057 Uiso 1 1 calc R U . . .
H24C H 0.5911 0.6100 0.1180 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7124(2) 0.8258(2) 0.18824(19) 0.0374(7) Uani 1 1 d . . . . .
H25A H 0.7512 0.8484 0.2395 0.056 Uiso 1 1 calc R U . . .
H25B H 0.6624 0.8764 0.1708 0.056 Uiso 1 1 calc R U . . .
H25C H 0.7481 0.8237 0.1494 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7527(2) 0.6375(2) 0.22786(19) 0.0381(7) Uani 1 1 d . . . . .
H26A H 0.7292 0.5646 0.2259 0.057 Uiso 1 1 calc R U . . .
H26B H 0.7833 0.6561 0.2826 0.057 Uiso 1 1 calc R U . . .
H26C H 0.7957 0.6422 0.1954 0.057 Uiso 1 1 calc R U . . .
C27 C 0.57305(17) 0.6059(2) 0.30712(15) 0.0259(5) Uani 1 1 d . . . . .
C28 C 0.5230(2) 0.5298(2) 0.24232(18) 0.0387(7) Uani 1 1 d . . . . .
H28A H 0.5651 0.5021 0.2137 0.058 Uiso 1 1 calc R U . . .
H28B H 0.4736 0.5680 0.2055 0.058 Uiso 1 1 calc R U . . .
H28C H 0.4980 0.4705 0.2662 0.058 Uiso 1 1 calc R U . . .
C29 C 0.5096(2) 0.6386(2) 0.35776(17) 0.0347(6) Uani 1 1 d . . . . .
H29A H 0.4548 0.6711 0.3240 0.052 Uiso 1 1 calc R U . . .
H29B H 0.5404 0.6900 0.3979 0.052 Uiso 1 1 calc R U . . .
H29C H 0.4931 0.5754 0.3837 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6562(2) 0.5515(2) 0.36105(18) 0.0370(6) Uani 1 1 d . . . . .
H30A H 0.6366 0.4953 0.3916 0.056 Uiso 1 1 calc R U . . .
H30B H 0.6923 0.6042 0.3972 0.056 Uiso 1 1 calc R U . . .
H30C H 0.6930 0.5202 0.3288 0.056 Uiso 1 1 calc R U . . .
Ir1 Ir 0.48456(2) 0.85119(2) 0.22001(2) 0.02265(4) Uani 1 1 d D . . . .
O1 O 0.45636(11) 1.07510(13) 0.28940(10) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.66791(11) 0.78777(13) 0.34000(10) 0.0229(3) Uani 1 1 d . . . . .
P1 P 0.40349(4) 1.00310(5) 0.21118(4) 0.02204(13) Uani 1 1 d . . . . .
P2 P 0.59755(4) 0.73268(5) 0.26147(4) 0.02150(12) Uani 1 1 d . . . . .
H1 H 0.462(3) 0.822(3) 0.1295(17) 0.074(13) Uiso 1 1 d D . . . .
H2 H 0.407(2) 0.772(3) 0.176(2) 0.066(12) Uiso 1 1 d 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 C6 1.394(3) . ?
C1 C2 1.397(3) . ?
C1 Ir1 2.047(2) . ?
C2 C3 1.394(3) . ?
C2 O1 1.397(3) . ?
C3 C4 1.402(3) . ?
C3 C15 1.536(3) . ?
C4 C5 1.399(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 C19 1.535(3) . ?
C6 O2 1.396(3) . ?
C7 C8 1.526(4) . ?
C7 C10 1.526(4) . ?
C7 C9 1.529(4) . ?
C7 P1 1.863(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.526(4) . ?
C11 C14 1.530(4) . ?
C11 C12 1.531(4) . ?
C11 P1 1.864(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.530(4) . ?
C15 C18 1.531(3) . ?
C15 C16 1.531(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C20 1.530(4) . ?
C19 C21 1.536(4) . ?
C19 C22 1.537(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 C26 1.528(4) . ?
C23 C24 1.530(4) . ?
C23 C25 1.533(4) . ?
C23 P2 1.861(3) . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.528(4) . ?
C27 C30 1.533(4) . ?
C27 C29 1.535(4) . ?
C27 P2 1.863(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Ir1 P2 2.2522(6) . ?
Ir1 P1 2.2585(6) . ?
Ir1 H1 1.58(3) . ?
Ir1 H2 1.59(3) . ?
O1 P1 1.6642(17) . ?
O2 P2 1.6594(17) . ?

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
C6 C1 C2 118.0(2) . . ?
C6 C1 Ir1 121.10(17) . . ?
C2 C1 Ir1 120.87(17) . . ?
C3 C2 O1 119.6(2) . . ?
C3 C2 C1 122.8(2) . . ?
O1 C2 C1 117.6(2) . . ?
C2 C3 C4 115.1(2) . . ?
C2 C3 C15 123.1(2) . . ?
C4 C3 C15 121.8(2) . . ?
C5 C4 C3 125.9(2) . . ?
C5 C4 H4 117.1 . . ?
C3 C4 H4 117.1 . . ?
C6 C5 C4 114.8(2) . . ?
C6 C5 C19 123.0(2) . . ?
C4 C5 C19 122.2(2) . . ?
C5 C6 C1 123.4(2) . . ?
C5 C6 O2 119.2(2) . . ?
C1 C6 O2 117.4(2) . . ?
C8 C7 C10 108.2(2) . . ?
C8 C7 C9 109.0(3) . . ?
C10 C7 C9 110.4(2) . . ?
C8 C7 P1 104.28(18) . . ?
C10 C7 P1 114.8(2) . . ?
C9 C7 P1 109.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.4(3) . . ?
C13 C11 C12 109.7(3) . . ?
C14 C11 C12 109.2(3) . . ?
C13 C11 P1 114.9(2) . . ?
C14 C11 P1 104.7(2) . . ?
C12 C11 P1 109.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C18 106.8(2) . . ?
C17 C15 C16 109.6(2) . . ?
C18 C15 C16 108.2(2) . . ?
C17 C15 C3 111.4(2) . . ?
C18 C15 C3 112.2(2) . . ?
C16 C15 C3 108.6(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C5 112.5(2) . . ?
C20 C19 C21 106.9(2) . . ?
C5 C19 C21 111.3(2) . . ?
C20 C19 C22 107.5(2) . . ?
C5 C19 C22 109.0(2) . . ?
C21 C19 C22 109.6(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C24 110.3(2) . . ?
C26 C23 C25 109.2(2) . . ?
C24 C23 C25 108.0(2) . . ?
C26 C23 P2 114.55(19) . . ?
C24 C23 P2 109.35(19) . . ?
C25 C23 P2 105.19(18) . . ?
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 . . ?
C28 C27 C30 110.7(2) . . ?
C28 C27 C29 109.1(2) . . ?
C30 C27 C29 108.2(2) . . ?
C28 C27 P2 109.44(19) . . ?
C30 C27 P2 114.65(18) . . ?
C29 C27 P2 104.54(18) . . ?
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 . . ?
C1 Ir1 P2 80.14(7) . . ?
C1 Ir1 P1 80.27(6) . . ?
P2 Ir1 P1 160.31(2) . . ?
C1 Ir1 H1 148.9(15) . . ?
P2 Ir1 H1 96.4(15) . . ?
P1 Ir1 H1 99.3(15) . . ?
C1 Ir1 H2 156.2(14) . . ?
P2 Ir1 H2 98.8(14) . . ?
P1 Ir1 H2 99.9(14) . . ?
H1 Ir1 H2 54.9(18) . . ?
C2 O1 P1 115.82(14) . . ?
C6 O2 P2 115.83(14) . . ?
O1 P1 C7 99.02(11) . . ?
O1 P1 C11 100.87(11) . . ?
C7 P1 C11 113.59(13) . . ?
O1 P1 Ir1 105.24(6) . . ?
C7 P1 Ir1 117.85(9) . . ?
C11 P1 Ir1 116.42(10) . . ?
O2 P2 C23 100.67(11) . . ?
O2 P2 C27 99.17(10) . . ?
C23 P2 C27 113.11(12) . . ?
O2 P2 Ir1 105.55(6) . . ?
C23 P2 Ir1 115.99(9) . . ?
C27 P2 Ir1 118.56(8) . . ?

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
C6 C1 C2 C3 -0.6(3) . . . . ?
Ir1 C1 C2 C3 176.99(17) . . . . ?
C6 C1 C2 O1 179.7(2) . . . . ?
Ir1 C1 C2 O1 -2.7(3) . . . . ?
O1 C2 C3 C4 -178.65(19) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
O1 C2 C3 C15 4.6(3) . . . . ?
C1 C2 C3 C15 -175.1(2) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C15 C3 C4 C5 176.0(2) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 C19 -178.5(2) . . . . ?
C4 C5 C6 C1 2.2(3) . . . . ?
C19 C5 C6 C1 179.7(2) . . . . ?
C4 C5 C6 O2 -176.9(2) . . . . ?
C19 C5 C6 O2 0.6(3) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
Ir1 C1 C6 C5 -179.08(18) . . . . ?
C2 C1 C6 O2 177.67(19) . . . . ?
Ir1 C1 C6 O2 0.1(3) . . . . ?
C2 C3 C15 C17 -55.2(3) . . . . ?
C4 C3 C15 C17 128.2(2) . . . . ?
C2 C3 C15 C18 -174.8(2) . . . . ?
C4 C3 C15 C18 8.7(3) . . . . ?
C2 C3 C15 C16 65.6(3) . . . . ?
C4 C3 C15 C16 -110.9(3) . . . . ?
C6 C5 C19 C20 175.8(2) . . . . ?
C4 C5 C19 C20 -6.9(3) . . . . ?
C6 C5 C19 C21 55.8(3) . . . . ?
C4 C5 C19 C21 -126.9(2) . . . . ?
C6 C5 C19 C22 -65.1(3) . . . . ?
C4 C5 C19 C22 112.2(3) . . . . ?
C3 C2 O1 P1 178.94(17) . . . . ?
C1 C2 O1 P1 -1.4(3) . . . . ?
C5 C6 O2 P2 179.69(17) . . . . ?
C1 C6 O2 P2 0.5(3) . . . . ?
C2 O1 P1 C7 126.30(17) . . . . ?
C2 O1 P1 C11 -117.40(17) . . . . ?
C2 O1 P1 Ir1 4.06(16) . . . . ?
C8 C7 P1 O1 -69.2(2) . . . . ?
C10 C7 P1 O1 49.0(2) . . . . ?
C9 C7 P1 O1 174.2(2) . . . . ?
C8 C7 P1 C11 -175.32(19) . . . . ?
C10 C7 P1 C11 -57.1(3) . . . . ?
C9 C7 P1 C11 68.0(3) . . . . ?
C8 C7 P1 Ir1 43.4(2) . . . . ?
C10 C7 P1 Ir1 161.62(18) . . . . ?
C9 C7 P1 Ir1 -73.2(2) . . . . ?
C13 C11 P1 O1 -54.7(2) . . . . ?
C14 C11 P1 O1 64.1(2) . . . . ?
C12 C11 P1 O1 -178.8(2) . . . . ?
C13 C11 P1 C7 50.3(3) . . . . ?
C14 C11 P1 C7 169.1(2) . . . . ?
C12 C11 P1 C7 -73.9(3) . . . . ?
C13 C11 P1 Ir1 -167.93(19) . . . . ?
C14 C11 P1 Ir1 -49.1(3) . . . . ?
C12 C11 P1 Ir1 68.0(3) . . . . ?
C6 O2 P2 C23 120.26(17) . . . . ?
C6 O2 P2 C27 -123.96(17) . . . . ?
C6 O2 P2 Ir1 -0.76(16) . . . . ?
C26 C23 P2 O2 64.1(2) . . . . ?
C24 C23 P2 O2 -171.55(18) . . . . ?
C25 C23 P2 O2 -55.8(2) . . . . ?
C26 C23 P2 C27 -40.8(2) . . . . ?
C24 C23 P2 C27 83.6(2) . . . . ?
C25 C23 P2 C27 -160.71(18) . . . . ?
C26 C23 P2 Ir1 177.35(17) . . . . ?
C24 C23 P2 Ir1 -58.3(2) . . . . ?
C25 C23 P2 Ir1 57.5(2) . . . . ?
C28 C27 P2 O2 -169.05(19) . . . . ?
C30 C27 P2 O2 -44.0(2) . . . . ?
C29 C27 P2 O2 74.21(18) . . . . ?
C28 C27 P2 C23 -63.2(2) . . . . ?
C30 C27 P2 C23 61.8(2) . . . . ?
C29 C27 P2 C23 -179.96(17) . . . . ?
C28 C27 P2 Ir1 77.6(2) . . . . ?
C30 C27 P2 Ir1 -157.43(17) . . . . ?
C29 C27 P2 Ir1 -39.2(2) . . . . ?

_refine_diff_density_max         2.188
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_AX0811
_database_code_depnum_ccdc_archive 'CCDC 1431008'
_audit_update_record             
;
2016-03-02 deposited with the CCDC.
2016-10-11 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         ?
_chemical_formula_sum            'C26 H44 Cl Ir O6 P2'
_chemical_formula_weight         742.20

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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                   8.1246(4)
_cell_length_b                   33.5291(15)
_cell_length_c                   11.6849(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.5091(13)
_cell_angle_gamma                90
_cell_volume                     3035.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6619
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      25.59

_exptl_crystal_description       'part of a plate'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    4.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            28963
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.926
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7332
_reflns_number_gt                5472
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0235P)²+1.5104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7332
_refine_ls_number_parameters     340
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_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 0.6069(5) 0.89074(12) 0.0803(3) 0.0170(9) Uani 1 1 d . . . . .
C2 C 0.6530(5) 0.91895(12) 0.1710(3) 0.0204(9) Uani 1 1 d . . . . .
C3 C 0.5620(5) 0.95461(12) 0.1670(4) 0.0217(9) Uani 1 1 d . . . . .
C4 C 0.4185(5) 0.96120(13) 0.0678(4) 0.0260(10) Uani 1 1 d . . . . .
H4 H 0.3540 0.9851 0.0641 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3663(5) 0.93387(13) -0.0264(4) 0.0235(10) Uani 1 1 d . . . . .
C6 C 0.4631(5) 0.89906(12) -0.0178(3) 0.0206(9) Uani 1 1 d . . . . .
C7 C 1.1068(6) 0.88850(14) 0.2607(4) 0.0276(10) Uani 1 1 d . . . . .
C8 C 1.0654(7) 0.9057(2) 0.1343(5) 0.0638(19) Uani 1 1 d . . . . .
H8A H 1.1695 0.9177 0.1235 0.096 Uiso 1 1 calc R U . . .
H8B H 0.9752 0.9260 0.1228 0.096 Uiso 1 1 calc R U . . .
H8C H 1.0247 0.8843 0.0754 0.096 Uiso 1 1 calc R U . . .
C9 C 1.2350(6) 0.85425(17) 0.2725(6) 0.0563(16) Uani 1 1 d . . . . .
H9A H 1.3314 0.8631 0.2447 0.084 Uiso 1 1 calc R U . . .
H9B H 1.1770 0.8317 0.2235 0.084 Uiso 1 1 calc R U . . .
H9C H 1.2787 0.8460 0.3567 0.084 Uiso 1 1 calc R U . . .
C10 C 1.1819(6) 0.92067(16) 0.3525(5) 0.0470(15) Uani 1 1 d . . . . .
H10A H 1.2314 0.9084 0.4316 0.071 Uiso 1 1 calc R U . . .
H10B H 1.0906 0.9394 0.3555 0.071 Uiso 1 1 calc R U . . .
H10C H 1.2723 0.9350 0.3297 0.071 Uiso 1 1 calc R U . . .
C11 C 0.9006(6) 0.84686(14) 0.4111(4) 0.0283(11) Uani 1 1 d . . . . .
C12 C 1.0007(8) 0.80798(16) 0.4290(5) 0.0566(17) Uani 1 1 d . . . . .
H12A H 1.1220 0.8135 0.4365 0.085 Uiso 1 1 calc R U . . .
H12B H 0.9519 0.7905 0.3598 0.085 Uiso 1 1 calc R U . . .
H12C H 0.9928 0.7948 0.5021 0.085 Uiso 1 1 calc R U . . .
C13 C 0.9735(7) 0.87493(16) 0.5181(4) 0.0402(13) Uani 1 1 d . . . . .
H13A H 0.9576 0.8629 0.5905 0.060 Uiso 1 1 calc R U . . .
H13B H 0.9126 0.9005 0.5021 0.060 Uiso 1 1 calc R U . . .
H13C H 1.0968 0.8793 0.5299 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7118(7) 0.8385(2) 0.4028(5) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.6610 0.8205 0.3352 0.104 Uiso 1 1 calc R U . . .
H14B H 0.6472 0.8636 0.3905 0.104 Uiso 1 1 calc R U . . .
H14C H 0.7064 0.8260 0.4774 0.104 Uiso 1 1 calc R U . . .
C15 C 0.6152(6) 0.83438(15) -0.2212(4) 0.0302(11) Uani 1 1 d . . . . .
C16 C 0.4798(8) 0.8477(2) -0.3352(4) 0.073(2) Uani 1 1 d . . . . .
H16A H 0.5365 0.8559 -0.3945 0.110 Uiso 1 1 calc R U . . .
H16B H 0.4150 0.8703 -0.3171 0.110 Uiso 1 1 calc R U . . .
H16C H 0.4005 0.8256 -0.3675 0.110 Uiso 1 1 calc R U . . .
C17 C 0.7009(7) 0.79563(17) -0.2395(5) 0.0522(16) Uani 1 1 d . . . . .
H17A H 0.6124 0.7752 -0.2707 0.078 Uiso 1 1 calc R U . . .
H17B H 0.7799 0.7867 -0.1627 0.078 Uiso 1 1 calc R U . . .
H17C H 0.7656 0.8000 -0.2970 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7568(8) 0.8662(2) -0.1833(6) 0.070(2) Uani 1 1 d . . . . .
H18A H 0.8172 0.8681 -0.2442 0.105 Uiso 1 1 calc R U . . .
H18B H 0.8391 0.8587 -0.1061 0.105 Uiso 1 1 calc R U . . .
H18C H 0.7047 0.8920 -0.1755 0.105 Uiso 1 1 calc R U . . .
C19 C 0.3656(6) 0.79176(14) -0.1050(4) 0.0286(10) Uani 1 1 d . . . . .
C20 C 0.2865(9) 0.79861(19) -0.0059(6) 0.070(2) Uani 1 1 d . . . . .
H20A H 0.1950 0.7790 -0.0119 0.105 Uiso 1 1 calc R U . . .
H20B H 0.2376 0.8255 -0.0129 0.105 Uiso 1 1 calc R U . . .
H20C H 0.3753 0.7958 0.0718 0.105 Uiso 1 1 calc R U . . .
C21 C 0.2221(7) 0.7935(2) -0.2253(6) 0.073(2) Uani 1 1 d . . . . .
H21A H 0.1283 0.7755 -0.2230 0.110 Uiso 1 1 calc R U . . .
H21B H 0.2685 0.7854 -0.2901 0.110 Uiso 1 1 calc R U . . .
H21C H 0.1778 0.8209 -0.2398 0.110 Uiso 1 1 calc R U . . .
C22 C 0.4477(7) 0.75037(15) -0.0897(5) 0.0513(15) Uani 1 1 d . . . . .
H22A H 0.5492 0.7501 -0.0185 0.077 Uiso 1 1 calc R U . . .
H22B H 0.4827 0.7438 -0.1608 0.077 Uiso 1 1 calc R U . . .
H22C H 0.3639 0.7306 -0.0802 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6063(6) 0.98488(15) 0.2645(4) 0.0421(13) Uani 1 1 d D . . . .
C24A C 0.7890(14) 1.0155(3) 0.4248(9) 0.053(3) Uiso 0.5 1 d D . P . .
H24A H 0.9072 1.0127 0.4784 0.080 Uiso 0.5 1 calc R U P . .
H24B H 0.7766 1.0414 0.3841 0.080 Uiso 0.5 1 calc R U P . .
H24C H 0.7076 1.0139 0.4719 0.080 Uiso 0.5 1 calc R U P . .
C24B C 0.5346(15) 1.0375(3) 0.3654(9) 0.056(3) Uiso 0.5 1 d D . P . .
H24D H 0.4371 1.0555 0.3583 0.083 Uiso 0.5 1 calc R U P . .
H24E H 0.5599 1.0226 0.4410 0.083 Uiso 0.5 1 calc R U P . .
H24F H 0.6363 1.0530 0.3642 0.083 Uiso 0.5 1 calc R U P . .
C25 C 0.2060(6) 0.94056(14) -0.1272(5) 0.0340(12) Uani 1 1 d . . . . .
C26 C -0.0504(6) 0.97775(17) -0.1923(6) 0.0655(19) Uani 1 1 d . . . . .
H26A H -0.0291 0.9868 -0.2664 0.098 Uiso 1 1 calc R U . . .
H26B H -0.1132 0.9985 -0.1635 0.098 Uiso 1 1 calc R U . . .
H26C H -0.1193 0.9532 -0.2082 0.098 Uiso 1 1 calc R U . . .
Cl1 Cl 0.90188(15) 0.78016(4) 0.09750(10) 0.0355(3) Uani 1 1 d . . . . .
Ir1 Ir 0.73673(2) 0.83924(2) 0.09111(2) 0.01754(5) Uani 1 1 d D . . . .
H1 H 0.614(4) 0.8221(11) 0.156(3) 0.026 Uiso 1 1 d D U . . .
O1 O 0.7918(4) 0.91084(8) 0.2696(2) 0.0254(7) Uani 1 1 d . . . . .
O2 O 0.4144(3) 0.87107(9) -0.1076(2) 0.0246(7) Uani 1 1 d . . . . .
O3 O 0.7539(5) 0.98479(11) 0.3390(3) 0.0533(10) Uani 1 1 d D . . . .
O4 O 0.4916(5) 1.00998(11) 0.2667(3) 0.0592(12) Uani 1 1 d D . . . .
O5 O 0.1630(5) 0.92223(13) -0.2186(4) 0.0786(16) Uani 1 1 d . . . . .
O6 O 0.1115(4) 0.97005(10) -0.1026(3) 0.0448(9) Uani 1 1 d . . . . .
P1 P 0.89557(14) 0.86872(3) 0.26536(9) 0.0203(2) Uani 1 1 d . . . . .
P2 P 0.53315(14) 0.83023(3) -0.09003(9) 0.0200(2) 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 1.385(5) . ?
C1 C6 1.397(5) . ?
C1 Ir1 2.007(4) . ?
C2 O1 1.376(5) . ?
C2 C3 1.399(6) . ?
C3 C4 1.392(6) . ?
C3 C23 1.487(6) . ?
C4 C5 1.396(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(6) . ?
C5 C25 1.487(6) . ?
C6 O2 1.374(5) . ?
C7 C10 1.514(6) . ?
C7 C8 1.526(6) . ?
C7 C9 1.528(7) . ?
C7 P1 1.856(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.517(7) . ?
C11 C14 1.534(7) . ?
C11 C13 1.534(6) . ?
C11 P1 1.843(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.518(6) . ?
C15 C17 1.519(7) . ?
C15 C18 1.533(7) . ?
C15 P2 1.851(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C20 1.502(7) . ?
C19 C22 1.526(7) . ?
C19 C21 1.534(6) . ?
C19 P2 1.845(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 O3 1.253(5) . ?
C23 O4 1.261(5) . ?
C24A O3 1.407(9) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B O4 1.435(9) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 O5 1.190(6) . ?
C25 O6 1.335(5) . ?
C26 O6 1.438(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 Ir1 2.3812(11) . ?
Ir1 P2 2.2804(10) . ?
Ir1 P1 2.2819(10) . ?
Ir1 H1 1.540(18) . ?
O1 P1 1.653(3) . ?
O2 P2 1.652(3) . ?

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 C6 117.3(4) . . ?
C2 C1 Ir1 121.6(3) . . ?
C6 C1 Ir1 121.1(3) . . ?
O1 C2 C1 118.1(4) . . ?
O1 C2 C3 119.3(4) . . ?
C1 C2 C3 122.7(4) . . ?
C4 C3 C2 117.7(4) . . ?
C4 C3 C23 118.6(4) . . ?
C2 C3 C23 123.6(4) . . ?
C3 C4 C5 122.1(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 117.5(4) . . ?
C6 C5 C25 121.6(4) . . ?
C4 C5 C25 120.7(4) . . ?
O2 C6 C5 119.4(4) . . ?
O2 C6 C1 117.9(4) . . ?
C5 C6 C1 122.7(4) . . ?
C10 C7 C8 110.0(4) . . ?
C10 C7 C9 110.7(4) . . ?
C8 C7 C9 108.4(4) . . ?
C10 C7 P1 114.4(3) . . ?
C8 C7 P1 103.1(3) . . ?
C9 C7 P1 109.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 109.6(5) . . ?
C12 C11 C13 110.8(4) . . ?
C14 C11 C13 107.3(4) . . ?
C12 C11 P1 109.3(3) . . ?
C14 C11 P1 105.7(3) . . ?
C13 C11 P1 113.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 111.7(4) . . ?
C16 C15 C18 109.3(5) . . ?
C17 C15 C18 107.4(4) . . ?
C16 C15 P2 113.8(3) . . ?
C17 C15 P2 110.3(3) . . ?
C18 C15 P2 103.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C22 108.8(5) . . ?
C20 C19 C21 108.5(5) . . ?
C22 C19 C21 109.1(4) . . ?
C20 C19 P2 107.1(3) . . ?
C22 C19 P2 109.9(3) . . ?
C21 C19 P2 113.3(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 O4 123.1(5) . . ?
O3 C23 C3 119.4(4) . . ?
O4 C23 C3 117.5(4) . . ?
O3 C24A H24A 109.5 . . ?
O3 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
O3 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O4 C24B H24D 109.5 . . ?
O4 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
O4 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O5 C25 O6 122.9(4) . . ?
O5 C25 C5 125.7(4) . . ?
O6 C25 C5 111.4(4) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 Ir1 P2 80.51(11) . . ?
C1 Ir1 P1 80.14(11) . . ?
P2 Ir1 P1 160.58(4) . . ?
C1 Ir1 Cl1 176.39(12) . . ?
P2 Ir1 Cl1 99.40(4) . . ?
P1 Ir1 Cl1 99.80(4) . . ?
C1 Ir1 H1 86.8(15) . . ?
P2 Ir1 H1 90.8(14) . . ?
P1 Ir1 H1 89.8(14) . . ?
Cl1 Ir1 H1 96.8(15) . . ?
C2 O1 P1 116.1(2) . . ?
C6 O2 P2 116.6(2) . . ?
C23 O3 C24A 116.1(6) . . ?
C23 O4 C24B 116.2(6) . . ?
C25 O6 C26 115.8(4) . . ?
O1 P1 C11 100.47(18) . . ?
O1 P1 C7 100.37(19) . . ?
C11 P1 C7 113.9(2) . . ?
O1 P1 Ir1 103.91(10) . . ?
C11 P1 Ir1 120.10(15) . . ?
C7 P1 Ir1 114.11(14) . . ?
O2 P2 C19 100.43(18) . . ?
O2 P2 C15 100.20(18) . . ?
C19 P2 C15 114.4(2) . . ?
O2 P2 Ir1 103.83(10) . . ?
C19 P2 Ir1 119.29(15) . . ?
C15 P2 Ir1 114.66(15) . . ?

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
C6 C1 C2 O1 178.5(3) . . . . ?
Ir1 C1 C2 O1 0.3(5) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
Ir1 C1 C2 C3 -178.4(3) . . . . ?
O1 C2 C3 C4 -177.7(4) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
O1 C2 C3 C23 -0.2(6) . . . . ?
C1 C2 C3 C23 178.4(4) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C23 C3 C4 C5 -178.7(4) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C3 C4 C5 C25 176.0(4) . . . . ?
C4 C5 C6 O2 178.9(4) . . . . ?
C25 C5 C6 O2 3.3(6) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C25 C5 C6 C1 -175.2(4) . . . . ?
C2 C1 C6 O2 -179.0(4) . . . . ?
Ir1 C1 C6 O2 -0.8(5) . . . . ?
C2 C1 C6 C5 -0.5(6) . . . . ?
Ir1 C1 C6 C5 177.7(3) . . . . ?
C4 C3 C23 O3 -162.9(5) . . . . ?
C2 C3 C23 O3 19.5(7) . . . . ?
C4 C3 C23 O4 16.2(7) . . . . ?
C2 C3 C23 O4 -161.4(5) . . . . ?
C6 C5 C25 O5 -15.3(8) . . . . ?
C4 C5 C25 O5 169.2(5) . . . . ?
C6 C5 C25 O6 163.9(4) . . . . ?
C4 C5 C25 O6 -11.5(6) . . . . ?
C1 C2 O1 P1 3.1(5) . . . . ?
C3 C2 O1 P1 -178.2(3) . . . . ?
C5 C6 O2 P2 -178.9(3) . . . . ?
C1 C6 O2 P2 -0.4(5) . . . . ?
O4 C23 O3 C24A -2.2(9) . . . . ?
C3 C23 O3 C24A 176.9(6) . . . . ?
O3 C23 O4 C24B -4.2(9) . . . . ?
C3 C23 O4 C24B 176.8(6) . . . . ?
O5 C25 O6 C26 2.0(8) . . . . ?
C5 C25 O6 C26 -177.3(4) . . . . ?
C2 O1 P1 C11 -129.2(3) . . . . ?
C2 O1 P1 C7 113.9(3) . . . . ?
C2 O1 P1 Ir1 -4.3(3) . . . . ?
C12 C11 P1 O1 -177.1(4) . . . . ?
C14 C11 P1 O1 65.0(4) . . . . ?
C13 C11 P1 O1 -52.5(4) . . . . ?
C12 C11 P1 C7 -70.7(4) . . . . ?
C14 C11 P1 C7 171.4(4) . . . . ?
C13 C11 P1 C7 53.9(4) . . . . ?
C12 C11 P1 Ir1 70.0(4) . . . . ?
C14 C11 P1 Ir1 -48.0(4) . . . . ?
C13 C11 P1 Ir1 -165.5(3) . . . . ?
C10 C7 P1 O1 47.6(4) . . . . ?
C8 C7 P1 O1 -71.8(4) . . . . ?
C9 C7 P1 O1 172.8(3) . . . . ?
C10 C7 P1 C11 -58.9(4) . . . . ?
C8 C7 P1 C11 -178.2(4) . . . . ?
C9 C7 P1 C11 66.4(4) . . . . ?
C10 C7 P1 Ir1 158.1(3) . . . . ?
C8 C7 P1 Ir1 38.7(4) . . . . ?
C9 C7 P1 Ir1 -76.7(3) . . . . ?
C6 O2 P2 C19 125.0(3) . . . . ?
C6 O2 P2 C15 -117.7(3) . . . . ?
C6 O2 P2 Ir1 1.1(3) . . . . ?
C20 C19 P2 O2 -61.1(4) . . . . ?
C22 C19 P2 O2 -179.2(3) . . . . ?
C21 C19 P2 O2 58.5(4) . . . . ?
C20 C19 P2 C15 -167.5(4) . . . . ?
C22 C19 P2 C15 74.5(4) . . . . ?
C21 C19 P2 C15 -47.9(5) . . . . ?
C20 C19 P2 Ir1 51.3(4) . . . . ?
C22 C19 P2 Ir1 -66.7(4) . . . . ?
C21 C19 P2 Ir1 170.9(4) . . . . ?
C16 C15 P2 O2 -42.2(4) . . . . ?
C17 C15 P2 O2 -168.7(3) . . . . ?
C18 C15 P2 O2 76.5(4) . . . . ?
C16 C15 P2 C19 64.2(5) . . . . ?
C17 C15 P2 C19 -62.2(4) . . . . ?
C18 C15 P2 C19 -177.0(4) . . . . ?
C16 C15 P2 Ir1 -152.7(4) . . . . ?
C17 C15 P2 Ir1 80.8(4) . . . . ?
C18 C15 P2 Ir1 -34.0(4) . . . . ?

_refine_diff_density_max         1.410
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_ax0838
_database_code_depnum_ccdc_archive 'CCDC 1431009'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2016-10-11 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         ?
_chemical_formula_sum            'C26 H49 Ir N2 O6 P2'
_chemical_formula_weight         739.81

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'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   40.862(2)
_cell_length_b                   40.862(2)
_cell_length_c                   11.1596(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16137(2)
_cell_formula_units_Z            18
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9466
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      25.69

_exptl_crystal_description       'part of a plate'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             6732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    3.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            8643
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.726
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8643
_reflns_number_gt                7370
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+46.9820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8643
_refine_ls_number_parameters     366
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.004
_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 0.29980(8) 0.43141(9) 0.6786(3) 0.0301(6) Uani 1 1 d . . . . .
C2 C 0.32357(8) 0.41924(9) 0.6335(3) 0.0294(6) Uani 1 1 d . . . . .
C3 C 0.35819(8) 0.42817(8) 0.6884(3) 0.0291(6) Uani 1 1 d . . . . .
C4 C 0.36826(9) 0.45046(9) 0.7908(3) 0.0303(6) Uani 1 1 d . . . . .
H4 H 0.3913 0.4565 0.8297 0.036 Uiso 1 1 calc R U . . .
C5 C 0.34633(9) 0.46420(9) 0.8386(3) 0.0327(6) Uani 1 1 d . . . . .
C6 C 0.31169(9) 0.45372(9) 0.7820(3) 0.0339(7) Uani 1 1 d . . . . .
C7 C 0.38401(9) 0.41430(9) 0.6514(3) 0.0325(6) Uani 1 1 d . . . . .
C8 C 0.39478(12) 0.37386(13) 0.5292(4) 0.0531(10) Uani 1 1 d . . . . .
H8A H 0.4179 0.3944 0.4939 0.080 Uiso 1 1 calc R U . . .
H8B H 0.3816 0.3538 0.4696 0.080 Uiso 1 1 calc R U . . .
H8C H 0.4013 0.3636 0.5987 0.080 Uiso 1 1 calc R U . . .
C9 C 0.36146(14) 0.48938(12) 0.9440(3) 0.0524(10) Uani 1 1 d . . . . .
C11 C 0.25024(10) 0.33762(10) 0.4432(3) 0.0394(7) Uani 1 1 d . . . . .
C12 C 0.21675(11) 0.32575(12) 0.3586(4) 0.0525(10) Uani 1 1 d . . . . .
H12A H 0.2259 0.3382 0.2809 0.079 Uiso 1 1 calc R U . . .
H12B H 0.1993 0.3332 0.3930 0.079 Uiso 1 1 calc R U . . .
H12C H 0.2035 0.2983 0.3478 0.079 Uiso 1 1 calc R U . . .
C13 C 0.27749(13) 0.32564(13) 0.3926(4) 0.0538(10) Uani 1 1 d . . . . .
H13A H 0.2663 0.2982 0.4006 0.081 Uiso 1 1 calc R U . . .
H13B H 0.3014 0.3384 0.4371 0.081 Uiso 1 1 calc R U . . .
H13C H 0.2823 0.3327 0.3078 0.081 Uiso 1 1 calc R U . . .
C14 C 0.23598(13) 0.31738(11) 0.5637(4) 0.0505(9) Uani 1 1 d . . . . .
H14A H 0.2245 0.2901 0.5519 0.076 Uiso 1 1 calc R U . . .
H14B H 0.2171 0.3230 0.5965 0.076 Uiso 1 1 calc R U . . .
H14C H 0.2572 0.3262 0.6196 0.076 Uiso 1 1 calc R U . . .
C15 C 0.29022(11) 0.41660(12) 0.3271(3) 0.0460(9) Uani 1 1 d . . . . .
C16 C 0.32277(12) 0.45579(13) 0.3621(4) 0.0583(11) Uani 1 1 d . . . . .
H16A H 0.3451 0.4539 0.3832 0.087 Uiso 1 1 calc R U . . .
H16B H 0.3152 0.4653 0.4311 0.087 Uiso 1 1 calc R U . . .
H16C H 0.3288 0.4732 0.2944 0.087 Uiso 1 1 calc R U . . .
C17 C 0.25796(13) 0.42078(14) 0.2710(4) 0.0583(11) Uani 1 1 d . . . . .
H17A H 0.2673 0.4365 0.1990 0.087 Uiso 1 1 calc R U . . .
H17B H 0.2491 0.4327 0.3290 0.087 Uiso 1 1 calc R U . . .
H17C H 0.2370 0.3958 0.2494 0.087 Uiso 1 1 calc R U . . .
C18 C 0.30543(13) 0.39994(15) 0.2352(4) 0.0593(11) Uani 1 1 d . . . . .
H18A H 0.2843 0.3774 0.1991 0.089 Uiso 1 1 calc R U . . .
H18B H 0.3225 0.3930 0.2749 0.089 Uiso 1 1 calc R U . . .
H18C H 0.3192 0.4187 0.1727 0.089 Uiso 1 1 calc R U . . .
C19 C 0.21490(12) 0.42780(13) 0.8888(4) 0.0540(10) Uani 1 1 d . . . . .
C20 C 0.21873(19) 0.39485(16) 0.9287(5) 0.0789(16) Uani 1 1 d . . . . .
H20A H 0.2020 0.3825 0.9972 0.118 Uiso 1 1 calc R U . . .
H20B H 0.2449 0.4037 0.9524 0.118 Uiso 1 1 calc R U . . .
H20C H 0.2118 0.3767 0.8628 0.118 Uiso 1 1 calc R U . . .
C21 C 0.2230(2) 0.45271(18) 0.9983(4) 0.0823(17) Uani 1 1 d . . . . .
H21A H 0.2088 0.4371 1.0670 0.123 Uiso 1 1 calc R U . . .
H21B H 0.2152 0.4715 0.9826 0.123 Uiso 1 1 calc R U . . .
H21C H 0.2501 0.4657 1.0161 0.123 Uiso 1 1 calc R U . . .
C22 C 0.17434(15) 0.4142(2) 0.8426(5) 0.093(2) Uani 1 1 d . . . . .
H22A H 0.1685 0.3962 0.7769 0.139 Uiso 1 1 calc R U . . .
H22B H 0.1726 0.4360 0.8136 0.139 Uiso 1 1 calc R U . . .
H22C H 0.1562 0.4019 0.9080 0.139 Uiso 1 1 calc R U . . .
C23 C 0.25202(13) 0.49692(12) 0.7161(4) 0.0577(11) Uani 1 1 d . . . . .
C24 C 0.2498(2) 0.52061(16) 0.8172(6) 0.0911(19) Uani 1 1 d . . . . .
H24A H 0.2674 0.5231 0.8811 0.137 Uiso 1 1 calc R U . . .
H24B H 0.2240 0.5083 0.8489 0.137 Uiso 1 1 calc R U . . .
H24C H 0.2567 0.5457 0.7867 0.137 Uiso 1 1 calc R U . . .
C25 C 0.22189(16) 0.48939(15) 0.6214(6) 0.0818(18) Uani 1 1 d . . . . .
H25A H 0.2257 0.5135 0.5907 0.123 Uiso 1 1 calc R U . . .
H25B H 0.1967 0.4751 0.6576 0.123 Uiso 1 1 calc R U . . .
H25C H 0.2240 0.4748 0.5554 0.123 Uiso 1 1 calc R U . . .
C26 C 0.29033(16) 0.51973(14) 0.6563(6) 0.0751(15) Uani 1 1 d . . . . .
H26A H 0.2928 0.5047 0.5921 0.113 Uiso 1 1 calc R U . . .
H26B H 0.3103 0.5263 0.7157 0.113 Uiso 1 1 calc R U . . .
H26C H 0.2926 0.5429 0.6225 0.113 Uiso 1 1 calc R U . . .
Ir1 Ir 0.24885(2) 0.41442(2) 0.60588(2) 0.03243(5) Uani 1 1 d D . . . .
O1 O 0.31222(6) 0.39700(7) 0.5332(2) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.28818(7) 0.46528(7) 0.8286(2) 0.0436(6) Uani 1 1 d . . . . .
O3 O 0.41465(7) 0.42542(8) 0.6947(3) 0.0501(7) Uani 1 1 d . . . . .
O4 O 0.37038(7) 0.38816(8) 0.5669(2) 0.0463(6) Uani 1 1 d . . . . .
P1 P 0.27218(2) 0.38956(2) 0.47101(7) 0.03159(17) Uani 1 1 d . . . . .
P2 P 0.24748(3) 0.45033(3) 0.75869(9) 0.0395(2) Uani 1 1 d . . . . .
O5 O 0.39446(8) 0.50154(9) 0.9760(3) 0.0579(8) Uani 1 1 d . . . . .
O6 O 0.34042(10) 0.50001(11) 0.9949(3) 0.0772(9) Uani 1 1 d . U . . .
C10 C 0.3598(2) 0.5318(2) 1.0823(7) 0.119(3) Uani 1 1 d . . . . .
H10A H 0.3414 0.5379 1.1165 0.178 Uiso 1 1 calc R U . . .
H10B H 0.3710 0.5243 1.1466 0.178 Uiso 1 1 calc R U . . .
H10C H 0.3797 0.5540 1.0411 0.178 Uiso 1 1 calc R U . . .
N1 N 0.19227(9) 0.39255(10) 0.5348(3) 0.0454(7) Uani 1 1 d . . . . .
H1A H 0.1934(13) 0.3966(13) 0.458(4) 0.055 Uiso 1 1 d . U . . .
H1B H 0.1818(13) 0.4055(13) 0.558(4) 0.055 Uiso 1 1 d . U . . .
N2 N 0.16652(10) 0.35314(10) 0.5611(3) 0.0508(8) Uani 1 1 d . . . . .
H2A H 0.1423(14) 0.3498(13) 0.578(4) 0.061 Uiso 1 1 d . U . . .
H2B H 0.1755(14) 0.3487(13) 0.632(4) 0.061 Uiso 1 1 d . U . . .
H1C H 0.2327(13) 0.3784(7) 0.685(3) 0.079(16) Uiso 1 1 d D . . . .
H2C H 0.2624(11) 0.4477(7) 0.516(3) 0.050 Uiso 1 1 d 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 1.388(4) . ?
C1 C6 1.398(4) . ?
C1 Ir1 2.008(3) . ?
C2 O1 1.369(4) . ?
C2 C3 1.412(4) . ?
C3 C4 1.389(4) . ?
C3 C7 1.485(4) . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(4) . ?
C5 C9 1.479(5) . ?
C6 O2 1.368(4) . ?
C7 O3 1.199(4) . ?
C7 O4 1.321(4) . ?
C8 O4 1.447(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O5 1.234(5) . ?
C9 O6 1.275(5) . ?
C11 C12 1.528(5) . ?
C11 C13 1.531(5) . ?
C11 C14 1.533(5) . ?
C11 P1 1.871(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.524(6) . ?
C15 C16 1.535(6) . ?
C15 C17 1.544(5) . ?
C15 P1 1.878(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C20 1.499(7) . ?
C19 C21 1.517(6) . ?
C19 C22 1.549(7) . ?
C19 P2 1.871(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 C24 1.518(7) . ?
C23 C26 1.518(7) . ?
C23 C25 1.533(6) . ?
C23 P2 1.879(4) . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Ir1 N1 2.169(3) . ?
Ir1 P2 2.2683(9) . ?
Ir1 P1 2.2749(9) . ?
Ir1 H1C 1.550(2) . ?
Ir1 H2C 1.549(2) . ?
O1 P1 1.659(2) . ?
O2 P2 1.652(2) . ?
O6 C10 1.495(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 N2 1.447(5) . ?
N1 H1A 0.87(5) . ?
N1 H1B 0.87(5) . ?
N2 H2A 0.95(5) . ?
N2 H2B 0.93(5) . ?

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 C6 117.1(3) . . ?
C2 C1 Ir1 121.3(2) . . ?
C6 C1 Ir1 121.4(2) . . ?
O1 C2 C1 118.0(3) . . ?
O1 C2 C3 119.3(3) . . ?
C1 C2 C3 122.7(3) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 C7 116.4(3) . . ?
C2 C3 C7 126.3(3) . . ?
C5 C4 C3 123.0(3) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 C9 117.3(3) . . ?
C6 C5 C9 125.1(3) . . ?
O2 C6 C1 117.6(3) . . ?
O2 C6 C5 119.8(3) . . ?
C1 C6 C5 122.5(3) . . ?
O3 C7 O4 122.2(3) . . ?
O3 C7 C3 123.3(3) . . ?
O4 C7 C3 114.5(3) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 O6 121.4(4) . . ?
O5 C9 C5 120.2(4) . . ?
O6 C9 C5 118.2(4) . . ?
C12 C11 C13 110.5(3) . . ?
C12 C11 C14 109.4(3) . . ?
C13 C11 C14 107.0(3) . . ?
C12 C11 P1 107.9(3) . . ?
C13 C11 P1 114.3(3) . . ?
C14 C11 P1 107.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 107.6(3) . . ?
C18 C15 C17 109.7(3) . . ?
C16 C15 C17 109.3(4) . . ?
C18 C15 P1 116.1(3) . . ?
C16 C15 P1 106.1(3) . . ?
C17 C15 P1 107.8(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 106.1(4) . . ?
C20 C19 C22 110.5(5) . . ?
C21 C19 C22 110.1(4) . . ?
C20 C19 P2 107.7(3) . . ?
C21 C19 P2 115.6(4) . . ?
C22 C19 P2 106.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 107.8(4) . . ?
C24 C23 C25 110.1(4) . . ?
C26 C23 C25 107.3(5) . . ?
C24 C23 P2 116.8(4) . . ?
C26 C23 P2 106.4(3) . . ?
C25 C23 P2 108.0(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 . . ?
C1 Ir1 N1 176.03(13) . . ?
C1 Ir1 P2 80.15(9) . . ?
N1 Ir1 P2 100.12(10) . . ?
C1 Ir1 P1 80.11(9) . . ?
N1 Ir1 P1 99.92(10) . . ?
P2 Ir1 P1 159.64(3) . . ?
C1 Ir1 H1C 88.5(18) . . ?
N1 Ir1 H1C 87.6(19) . . ?
P2 Ir1 H1C 92.9(18) . . ?
P1 Ir1 H1C 91.5(18) . . ?
C1 Ir1 H2C 95.9(15) . . ?
N1 Ir1 H2C 88.1(15) . . ?
P2 Ir1 H2C 91.8(14) . . ?
P1 Ir1 H2C 85.4(15) . . ?
H1C Ir1 H2C 174(2) . . ?
C2 O1 P1 116.06(19) . . ?
C6 O2 P2 116.3(2) . . ?
C7 O4 C8 115.9(3) . . ?
O1 P1 C11 98.42(14) . . ?
O1 P1 C15 100.88(15) . . ?
C11 P1 C15 110.47(17) . . ?
O1 P1 Ir1 103.69(9) . . ?
C11 P1 Ir1 123.10(12) . . ?
C15 P1 Ir1 115.58(13) . . ?
O2 P2 C19 98.78(17) . . ?
O2 P2 C23 99.98(16) . . ?
C19 P2 C23 112.3(2) . . ?
O2 P2 Ir1 104.39(9) . . ?
C19 P2 Ir1 120.44(14) . . ?
C23 P2 Ir1 116.32(16) . . ?
C9 O6 C10 115.6(4) . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 N1 Ir1 114.6(2) . . ?
N2 N1 H1A 111(3) . . ?
Ir1 N1 H1A 110(3) . . ?
N2 N1 H1B 108(3) . . ?
Ir1 N1 H1B 113(3) . . ?
H1A N1 H1B 100(4) . . ?
N1 N2 H2A 109(3) . . ?
N1 N2 H2B 105(3) . . ?
H2A N2 H2B 107(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O1 179.3(3) . . . . ?
Ir1 C1 C2 O1 3.8(4) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
Ir1 C1 C2 C3 -174.7(2) . . . . ?
O1 C2 C3 C4 -179.3(3) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
O1 C2 C3 C7 -2.9(5) . . . . ?
C1 C2 C3 C7 175.6(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C7 C3 C4 C5 -177.5(3) . . . . ?
C3 C4 C5 C6 2.3(5) . . . . ?
C3 C4 C5 C9 -176.6(3) . . . . ?
C2 C1 C6 O2 -178.8(3) . . . . ?
Ir1 C1 C6 O2 -3.3(4) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
Ir1 C1 C6 C5 176.3(2) . . . . ?
C4 C5 C6 O2 177.3(3) . . . . ?
C9 C5 C6 O2 -3.9(5) . . . . ?
C4 C5 C6 C1 -2.3(5) . . . . ?
C9 C5 C6 C1 176.5(3) . . . . ?
C4 C3 C7 O3 -10.5(5) . . . . ?
C2 C3 C7 O3 173.2(3) . . . . ?
C4 C3 C7 O4 168.9(3) . . . . ?
C2 C3 C7 O4 -7.5(5) . . . . ?
C4 C5 C9 O5 9.9(6) . . . . ?
C6 C5 C9 O5 -168.9(4) . . . . ?
C4 C5 C9 O6 -174.7(4) . . . . ?
C6 C5 C9 O6 6.5(6) . . . . ?
C1 C2 O1 P1 4.1(4) . . . . ?
C3 C2 O1 P1 -177.3(2) . . . . ?
C1 C6 O2 P2 1.7(4) . . . . ?
C5 C6 O2 P2 -177.9(3) . . . . ?
O3 C7 O4 C8 -0.3(5) . . . . ?
C3 C7 O4 C8 -179.6(3) . . . . ?
C2 O1 P1 C11 -135.7(2) . . . . ?
C2 O1 P1 C15 111.5(2) . . . . ?
C2 O1 P1 Ir1 -8.5(2) . . . . ?
C12 C11 P1 O1 -166.7(3) . . . . ?
C13 C11 P1 O1 -43.3(3) . . . . ?
C14 C11 P1 O1 75.3(3) . . . . ?
C12 C11 P1 C15 -61.7(3) . . . . ?
C13 C11 P1 C15 61.7(3) . . . . ?
C14 C11 P1 C15 -179.7(3) . . . . ?
C12 C11 P1 Ir1 80.9(3) . . . . ?
C13 C11 P1 Ir1 -155.8(2) . . . . ?
C14 C11 P1 Ir1 -37.1(3) . . . . ?
C18 C15 P1 O1 69.8(3) . . . . ?
C16 C15 P1 O1 -49.7(3) . . . . ?
C17 C15 P1 O1 -166.7(3) . . . . ?
C18 C15 P1 C11 -33.6(3) . . . . ?
C16 C15 P1 C11 -153.1(3) . . . . ?
C17 C15 P1 C11 90.0(3) . . . . ?
C18 C15 P1 Ir1 -179.2(3) . . . . ?
C16 C15 P1 Ir1 61.4(3) . . . . ?
C17 C15 P1 Ir1 -55.6(3) . . . . ?
C6 O2 P2 C19 124.9(3) . . . . ?
C6 O2 P2 C23 -120.4(3) . . . . ?
C6 O2 P2 Ir1 0.3(3) . . . . ?
C20 C19 P2 O2 -65.4(4) . . . . ?
C21 C19 P2 O2 53.1(4) . . . . ?
C22 C19 P2 O2 175.9(4) . . . . ?
C20 C19 P2 C23 -170.0(3) . . . . ?
C21 C19 P2 C23 -51.6(4) . . . . ?
C22 C19 P2 C23 71.2(4) . . . . ?
C20 C19 P2 Ir1 47.1(4) . . . . ?
C21 C19 P2 Ir1 165.6(3) . . . . ?
C22 C19 P2 Ir1 -71.6(4) . . . . ?
C24 C23 P2 O2 -70.3(4) . . . . ?
C26 C23 P2 O2 50.1(3) . . . . ?
C25 C23 P2 O2 165.0(4) . . . . ?
C24 C23 P2 C19 33.5(4) . . . . ?
C26 C23 P2 C19 154.0(3) . . . . ?
C25 C23 P2 C19 -91.1(4) . . . . ?
C24 C23 P2 Ir1 178.0(4) . . . . ?
C26 C23 P2 Ir1 -61.5(3) . . . . ?
C25 C23 P2 Ir1 53.4(4) . . . . ?
O5 C9 O6 C10 8.4(7) . . . . ?
C5 C9 O6 C10 -166.9(5) . . . . ?

_refine_diff_density_max         2.530
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.103

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 0.000 -0.010 896 75 ' '
2 0.333 0.667 1.094 897 75 ' '
3 0.667 0.333 0.761 898 75 ' '
_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_AX0993abs
_database_code_depnum_ccdc_archive 'CCDC 1454019'
_audit_update_record             
;
2016-02-17 deposited with the CCDC.
2016-10-11 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         ?
_chemical_formula_sum            'C26 H44 O6 P2'
_chemical_formula_weight         514.55

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'

_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                   10.5142(5)
_cell_length_b                   18.0091(9)
_cell_length_c                   16.4272(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.797(2)
_cell_angle_gamma                90
_cell_volume                     2961.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.00

_exptl_crystal_description       'part of a rod'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.165
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            45651
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.724
_diffrn_reflns_theta_max         26.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5983
_reflns_number_gt                4877
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0543P)²+1.2880P] 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         5983
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
P1 P 0.33966(4) 0.23678(2) -0.01527(3) 0.02894(12) Uani 1 1 d . . . . .
P2 P 0.28129(4) 0.05375(3) 0.20243(3) 0.03521(13) Uani 1 1 d . . . . .
O1 O 0.50436(11) 0.21811(6) 0.02450(7) 0.0319(3) Uani 1 1 d . . . . .
O2 O 0.44680(11) 0.03858(7) 0.22455(8) 0.0359(3) Uani 1 1 d . . . . .
O3 O 0.75892(13) 0.25272(7) 0.03515(10) 0.0481(4) Uani 1 1 d . . . . .
O4 O 0.90890(11) 0.16872(8) 0.10184(9) 0.0469(4) Uani 1 1 d . . . . .
O5 O 0.85248(11) -0.00692(7) 0.29796(8) 0.0393(3) Uani 1 1 d . . . . .
O6 O 0.65581(11) -0.02750(7) 0.31875(8) 0.0360(3) Uani 1 1 d . . . . .
C1 C 0.47490(15) 0.12863(9) 0.12487(10) 0.0301(4) Uani 1 1 d . . . . .
H1 H 0.3815 0.1379 0.1067 0.036 Uiso 1 1 calc R U . . .
C2 C 0.55561(15) 0.16779(8) 0.08748(10) 0.0255(3) Uani 1 1 d . . . . .
C3 C 0.69444(14) 0.15513(8) 0.11365(9) 0.0239(3) Uani 1 1 d . . . . .
C4 C 0.74385(14) 0.10137(8) 0.17606(9) 0.0240(3) Uani 1 1 d . . . . .
H4 H 0.8370 0.0913 0.1933 0.029 Uiso 1 1 calc R U . . .
C5 C 0.66472(15) 0.06144(8) 0.21470(10) 0.0238(3) Uani 1 1 d . . . . .
C6 C 0.52658(15) 0.07653(9) 0.18788(10) 0.0267(3) Uani 1 1 d . . . . .
C7 C 0.3208(2) 0.20854(11) -0.12715(13) 0.0499(5) Uani 1 1 d . . . . .
C8 C 0.3272(4) 0.12314(14) -0.1196(2) 0.1077(13) Uani 1 1 d . . . . .
H8A H 0.3125 0.1013 -0.1764 0.161 Uiso 1 1 calc R U . . .
H8B H 0.2579 0.1057 -0.0957 0.161 Uiso 1 1 calc R U . . .
H8C H 0.4151 0.1082 -0.0820 0.161 Uiso 1 1 calc R U . . .
C9 C 0.1810(2) 0.23050(14) -0.18356(15) 0.0665(7) Uani 1 1 d . . . . .
H9A H 0.1775 0.2843 -0.1930 0.100 Uiso 1 1 calc R U . . .
H9B H 0.1150 0.2165 -0.1551 0.100 Uiso 1 1 calc R U . . .
H9C H 0.1608 0.2048 -0.2386 0.100 Uiso 1 1 calc R U . . .
C10 C 0.4259(3) 0.23612(18) -0.16628(14) 0.0762(8) Uani 1 1 d . . . . .
H10A H 0.4180 0.2086 -0.2191 0.114 Uiso 1 1 calc R U . . .
H10B H 0.5150 0.2283 -0.1257 0.114 Uiso 1 1 calc R U . . .
H10C H 0.4123 0.2892 -0.1792 0.114 Uiso 1 1 calc R U . . .
C11 C 0.35415(17) 0.33866(9) -0.00063(11) 0.0331(4) Uani 1 1 d . . . . .
C12 C 0.21430(19) 0.37241(11) -0.03563(14) 0.0487(5) Uani 1 1 d . . . . .
H12A H 0.2170 0.4247 -0.0185 0.073 Uiso 1 1 calc R U . . .
H12B H 0.1522 0.3452 -0.0126 0.073 Uiso 1 1 calc R U . . .
H12C H 0.1842 0.3690 -0.0982 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4511(2) 0.37775(11) -0.03839(15) 0.0495(5) Uani 1 1 d . . . . .
H13A H 0.4677 0.4282 -0.0152 0.074 Uiso 1 1 calc R U . . .
H13B H 0.4128 0.3801 -0.1007 0.074 Uiso 1 1 calc R U . . .
H13C H 0.5355 0.3502 -0.0236 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4029(3) 0.34840(14) 0.09672(14) 0.0663(7) Uani 1 1 d . . . . .
H14A H 0.4934 0.3282 0.1196 0.099 Uiso 1 1 calc R U . . .
H14B H 0.3427 0.3219 0.1220 0.099 Uiso 1 1 calc R U . . .
H14C H 0.4037 0.4013 0.1108 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2279(2) -0.04417(14) 0.17617(16) 0.0602(6) Uani 1 1 d . . . . .
C16 C 0.2562(3) -0.0573(2) 0.0907(2) 0.1030(12) Uani 1 1 d . . . . .
H16A H 0.2253 -0.1069 0.0692 0.154 Uiso 1 1 calc R U . . .
H16B H 0.3525 -0.0534 0.0995 0.154 Uiso 1 1 calc R U . . .
H16C H 0.2090 -0.0199 0.0491 0.154 Uiso 1 1 calc R U . . .
C17 C 0.0759(3) -0.04847(19) 0.1606(2) 0.1059(13) Uani 1 1 d . . . . .
H17A H 0.0425 -0.0966 0.1350 0.159 Uiso 1 1 calc R U . . .
H17B H 0.0316 -0.0085 0.1218 0.159 Uiso 1 1 calc R U . . .
H17C H 0.0570 -0.0431 0.2152 0.159 Uiso 1 1 calc R U . . .
C18 C 0.3014(3) -0.10306(13) 0.2397(2) 0.0866(10) Uani 1 1 d . . . . .
H18A H 0.2782 -0.0980 0.2928 0.130 Uiso 1 1 calc R U . . .
H18B H 0.3980 -0.0966 0.2517 0.130 Uiso 1 1 calc R U . . .
H18C H 0.2754 -0.1525 0.2153 0.130 Uiso 1 1 calc R U . . .
C19 C 0.28546(17) 0.08009(11) 0.31231(13) 0.0427(4) Uani 1 1 d . . . . .
C20 C 0.1417(2) 0.08385(19) 0.31558(18) 0.0806(9) Uani 1 1 d . . . . .
H20A H 0.1056 0.0335 0.3133 0.121 Uiso 1 1 calc R U . . .
H20B H 0.0870 0.1126 0.2667 0.121 Uiso 1 1 calc R U . . .
H20C H 0.1405 0.1079 0.3689 0.121 Uiso 1 1 calc R U . . .
C21 C 0.3431(3) 0.15919(14) 0.3219(2) 0.0761(8) Uani 1 1 d . . . . .
H21A H 0.3434 0.1797 0.3772 0.114 Uiso 1 1 calc R U . . .
H21B H 0.2881 0.1905 0.2757 0.114 Uiso 1 1 calc R U . . .
H21C H 0.4347 0.1578 0.3188 0.114 Uiso 1 1 calc R U . . .
C22 C 0.3718(2) 0.03263(15) 0.38486(13) 0.0601(6) Uani 1 1 d . . . . .
H22A H 0.3791 0.0566 0.4397 0.090 Uiso 1 1 calc R U . . .
H22B H 0.4609 0.0272 0.3784 0.090 Uiso 1 1 calc R U . . .
H22C H 0.3308 -0.0165 0.3832 0.090 Uiso 1 1 calc R U . . .
C23 C 0.78616(15) 0.19818(9) 0.07844(10) 0.0284(3) Uani 1 1 d . . . . .
C24 C 1.00621(19) 0.20820(14) 0.07218(17) 0.0620(7) Uani 1 1 d . . . . .
H24A H 0.9737 0.2123 0.0097 0.093 Uiso 1 1 calc R U . . .
H24B H 1.0910 0.1811 0.0893 0.093 Uiso 1 1 calc R U . . .
H24C H 1.0197 0.2580 0.0974 0.093 Uiso 1 1 calc R U . . .
C25 C 0.73484(15) 0.00652(8) 0.28042(10) 0.0258(3) Uani 1 1 d . . . . .
C26 C 0.72022(19) -0.08169(11) 0.38263(13) 0.0449(5) Uani 1 1 d . . . . .
H26A H 0.7616 -0.1200 0.3567 0.067 Uiso 1 1 calc R U . . .
H26B H 0.6538 -0.1046 0.4056 0.067 Uiso 1 1 calc R U . . .
H26C H 0.7890 -0.0573 0.4290 0.067 Uiso 1 1 calc R U . . .


_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
P1 O1 1.6874(11) . ?
P1 C11 1.8507(17) . ?
P1 C7 1.858(2) . ?
P2 O2 1.6877(11) . ?
P2 C19 1.854(2) . ?
P2 C15 1.861(2) . ?
O1 C2 1.3569(18) . ?
O2 C6 1.3574(18) . ?
O3 C23 1.195(2) . ?
O4 C23 1.3385(19) . ?
O4 C24 1.447(2) . ?
O5 C25 1.2057(18) . ?
O6 C25 1.3350(19) . ?
O6 C26 1.441(2) . ?
C1 C6 1.380(2) . ?
C1 C2 1.383(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(2) . ?
C3 C4 1.390(2) . ?
C3 C23 1.485(2) . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(2) . ?
C5 C25 1.484(2) . ?
C7 C10 1.521(4) . ?
C7 C9 1.531(3) . ?
C7 C8 1.543(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.519(3) . ?
C11 C12 1.531(2) . ?
C11 C14 1.533(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.522(4) . ?
C15 C16 1.539(4) . ?
C15 C17 1.541(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C22 1.521(3) . ?
C19 C20 1.530(3) . ?
C19 C21 1.537(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 P1 C11 96.50(7) . . ?
O1 P1 C7 96.59(8) . . ?
C11 P1 C7 112.30(9) . . ?
O2 P2 C19 96.65(7) . . ?
O2 P2 C15 96.59(9) . . ?
C19 P2 C15 112.57(10) . . ?
C2 O1 P1 123.34(10) . . ?
C6 O2 P2 124.01(10) . . ?
C23 O4 C24 115.30(14) . . ?
C25 O6 C26 115.62(13) . . ?
C6 C1 C2 121.70(14) . . ?
C6 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
O1 C2 C1 121.64(13) . . ?
O1 C2 C3 118.28(13) . . ?
C1 C2 C3 120.08(14) . . ?
C4 C3 C2 117.16(13) . . ?
C4 C3 C23 120.65(13) . . ?
C2 C3 C23 122.16(14) . . ?
C3 C4 C5 123.76(14) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 117.43(14) . . ?
C4 C5 C25 116.31(13) . . ?
C6 C5 C25 126.26(14) . . ?
O2 C6 C1 121.35(14) . . ?
O2 C6 C5 118.80(13) . . ?
C1 C6 C5 119.84(14) . . ?
C10 C7 C9 110.3(2) . . ?
C10 C7 C8 109.9(2) . . ?
C9 C7 C8 108.4(2) . . ?
C10 C7 P1 117.19(15) . . ?
C9 C7 P1 108.67(16) . . ?
C8 C7 P1 101.80(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 110.49(16) . . ?
C13 C11 C14 108.71(17) . . ?
C12 C11 C14 108.83(16) . . ?
C13 C11 P1 116.45(13) . . ?
C12 C11 P1 108.26(12) . . ?
C14 C11 P1 103.71(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 108.6(2) . . ?
C18 C15 C17 111.2(2) . . ?
C16 C15 C17 108.7(2) . . ?
C18 C15 P2 116.56(17) . . ?
C16 C15 P2 103.2(2) . . ?
C17 C15 P2 108.07(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 110.9(2) . . ?
C22 C19 C21 108.57(18) . . ?
C20 C19 C21 108.6(2) . . ?
C22 C19 P2 116.74(15) . . ?
C20 C19 P2 108.41(14) . . ?
C21 C19 P2 103.18(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 O4 122.09(14) . . ?
O3 C23 C3 126.49(14) . . ?
O4 C23 C3 111.41(13) . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 O6 122.43(14) . . ?
O5 C25 C5 123.57(14) . . ?
O6 C25 C5 114.00(13) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C11 P1 O1 C2 127.31(13) . . . . ?
C7 P1 O1 C2 -119.26(14) . . . . ?
C19 P2 O2 C6 -119.43(14) . . . . ?
C15 P2 O2 C6 126.83(15) . . . . ?
P1 O1 C2 C1 -1.1(2) . . . . ?
P1 O1 C2 C3 177.98(11) . . . . ?
C6 C1 C2 O1 178.86(15) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
O1 C2 C3 C4 -177.71(13) . . . . ?
C1 C2 C3 C4 1.4(2) . . . . ?
O1 C2 C3 C23 3.8(2) . . . . ?
C1 C2 C3 C23 -177.08(15) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
C23 C3 C4 C5 176.90(14) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C3 C4 C5 C25 -179.68(14) . . . . ?
P2 O2 C6 C1 -3.7(2) . . . . ?
P2 O2 C6 C5 176.85(11) . . . . ?
C2 C1 C6 O2 179.68(15) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C4 C5 C6 O2 -179.84(14) . . . . ?
C25 C5 C6 O2 0.4(2) . . . . ?
C4 C5 C6 C1 0.7(2) . . . . ?
C25 C5 C6 C1 -179.04(15) . . . . ?
O1 P1 C7 C10 -45.83(18) . . . . ?
C11 P1 C7 C10 54.00(19) . . . . ?
O1 P1 C7 C9 -171.67(15) . . . . ?
C11 P1 C7 C9 -71.84(18) . . . . ?
O1 P1 C7 C8 74.06(19) . . . . ?
C11 P1 C7 C8 173.88(18) . . . . ?
O1 P1 C11 C13 52.82(14) . . . . ?
C7 P1 C11 C13 -47.07(16) . . . . ?
O1 P1 C11 C12 177.97(12) . . . . ?
C7 P1 C11 C12 78.09(15) . . . . ?
O1 P1 C11 C14 -66.54(14) . . . . ?
C7 P1 C11 C14 -166.42(14) . . . . ?
O2 P2 C15 C18 48.74(19) . . . . ?
C19 P2 C15 C18 -51.3(2) . . . . ?
O2 P2 C15 C16 -70.12(19) . . . . ?
C19 P2 C15 C16 -170.15(17) . . . . ?
O2 P2 C15 C17 174.8(2) . . . . ?
C19 P2 C15 C17 74.8(2) . . . . ?
O2 P2 C19 C22 -43.75(16) . . . . ?
C15 P2 C19 C22 56.25(18) . . . . ?
O2 P2 C19 C20 -169.80(17) . . . . ?
C15 P2 C19 C20 -69.8(2) . . . . ?
O2 P2 C19 C21 75.20(14) . . . . ?
C15 P2 C19 C21 175.20(14) . . . . ?
C24 O4 C23 O3 0.9(3) . . . . ?
C24 O4 C23 C3 -178.50(17) . . . . ?
C4 C3 C23 O3 -167.66(17) . . . . ?
C2 C3 C23 O3 10.7(3) . . . . ?
C4 C3 C23 O4 11.8(2) . . . . ?
C2 C3 C23 O4 -169.85(14) . . . . ?
C26 O6 C25 O5 -0.1(2) . . . . ?
C26 O6 C25 C5 179.57(15) . . . . ?
C4 C5 C25 O5 -3.7(2) . . . . ?
C6 C5 C25 O5 176.11(16) . . . . ?
C4 C5 C25 O6 176.65(13) . . . . ?
C6 C5 C25 O6 -3.6(2) . . . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.043


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
