# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cmpd_SiMe3NP_VPX394v
_database_code_depnum_ccdc_archive 'CCDC 2178754'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-07-25 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         'C22 H26 N P Si'
_chemical_formula_sum            'C22 H26 N P Si'
_chemical_formula_weight         363.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   8.6970(3)
_cell_length_b                   11.2407(4)
_cell_length_c                   11.9717(4)
_cell_angle_alpha                117.9100(10)
_cell_angle_beta                 97.2470(10)
_cell_angle_gamma                95.1980(10)
_cell_volume                     1010.90(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      3.171
_cell_measurement_theta_max      28.273

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.200
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7210
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX4 package (Bruker AXS, 2017)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scans'
_diffrn_source                   'Mo microsource'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_number            39891
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         28.276
_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             4998
_reflns_number_gt                4701
_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_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_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)+(0.0382P)²+0.5604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4998
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
P P 0.49020(3) 0.40585(3) 0.81822(3) 0.01565(8) Uani 1 1 d . . . . .
Si Si 0.20127(4) 0.26974(3) 0.61664(3) 0.01895(9) Uani 1 1 d . . . . .
N N 0.40763(11) 0.30194(10) 0.65849(9) 0.01585(18) Uani 1 1 d . . . . .
C22 C 0.76160(18) 0.16673(15) 0.25099(13) 0.0305(3) Uani 1 1 d . . . . .
H22A H 0.8679 0.2206 0.2856 0.046 Uiso 1 1 calc R U . . .
H22B H 0.7078 0.1867 0.1863 0.046 Uiso 1 1 calc R U . . .
H22C H 0.7681 0.0692 0.2111 0.046 Uiso 1 1 calc R U . . .
C19 C 0.67080(14) 0.20306(12) 0.35869(11) 0.0201(2) Uani 1 1 d . . . . .
C20 C 0.57216(14) 0.29974(12) 0.38448(11) 0.0210(2) Uani 1 1 d . . . . .
H20 H 0.5626 0.3443 0.3339 0.025 Uiso 1 1 calc R U . . .
C21 C 0.48729(14) 0.33239(12) 0.48300(11) 0.0189(2) Uani 1 1 d . . . . .
H21 H 0.4213 0.3993 0.4992 0.023 Uiso 1 1 calc R U . . .
C16 C 0.49791(12) 0.26809(11) 0.55814(10) 0.0151(2) Uani 1 1 d . . . . .
C4 C 0.63055(13) 0.31024(11) 0.85284(10) 0.0163(2) Uani 1 1 d . . . . .
C5 C 0.58046(14) 0.17214(12) 0.81280(11) 0.0188(2) Uani 1 1 d . . . . .
H5 H 0.4806 0.1276 0.7584 0.023 Uiso 1 1 calc R U . . .
C6 C 0.67394(15) 0.09905(12) 0.85110(12) 0.0227(2) Uani 1 1 d . . . . .
H6 H 0.6392 0.0048 0.8213 0.027 Uiso 1 1 calc R U . . .
C7 C 0.81866(16) 0.16428(13) 0.93321(12) 0.0247(3) Uani 1 1 d . . . . .
H7 H 0.8827 0.1149 0.9603 0.030 Uiso 1 1 calc R U . . .
C13 C 0.79802(15) 0.77765(12) 0.84047(12) 0.0242(3) Uani 1 1 d . . . . .
H13 H 0.8578 0.8556 0.8453 0.029 Uiso 1 1 calc R U . . .
C14 C 0.82857(14) 0.64794(13) 0.76202(12) 0.0219(2) Uani 1 1 d . . . . .
H14 H 0.9090 0.6373 0.7129 0.026 Uiso 1 1 calc R U . . .
C15 C 0.74201(14) 0.53356(12) 0.75510(11) 0.0194(2) Uani 1 1 d . . . . .
H15 H 0.7657 0.4455 0.7032 0.023 Uiso 1 1 calc R U . . .
C10 C 0.62013(13) 0.54741(11) 0.82414(11) 0.0172(2) Uani 1 1 d . . . . .
C8 C 0.86913(15) 0.30156(13) 0.97535(12) 0.0238(2) Uani 1 1 d . . . . .
H8 H 0.9678 0.3463 1.0317 0.029 Uiso 1 1 calc R U . . .
C9 C 0.77607(14) 0.37425(12) 0.93557(11) 0.0197(2) Uani 1 1 d . . . . .
H9 H 0.8118 0.4683 0.9650 0.024 Uiso 1 1 calc R U . . .
C18 C 0.68115(14) 0.13950(12) 0.43453(11) 0.0193(2) Uani 1 1 d . . . . .
H18 H 0.7484 0.0736 0.4191 0.023 Uiso 1 1 calc R U . . .
C17 C 0.59545(13) 0.17020(11) 0.53233(11) 0.0172(2) Uani 1 1 d . . . . .
H17 H 0.6034 0.1243 0.5817 0.021 Uiso 1 1 calc R U . . .
C3 C 0.12078(16) 0.41896(15) 0.61915(16) 0.0342(3) Uani 1 1 d . . . . .
H3A H 0.1487 0.4970 0.7065 0.051 Uiso 1 1 calc R U . . .
H3B H 0.0060 0.3954 0.5926 0.051 Uiso 1 1 calc R U . . .
H3C H 0.1653 0.4429 0.5597 0.051 Uiso 1 1 calc R U . . .
C2 C 0.14773(15) 0.12145(13) 0.45076(12) 0.0250(3) Uani 1 1 d . . . . .
H2A H 0.1819 0.1485 0.3897 0.037 Uiso 1 1 calc R U . . .
H2B H 0.0334 0.0916 0.4281 0.037 Uiso 1 1 calc R U . . .
H2C H 0.1997 0.0463 0.4471 0.037 Uiso 1 1 calc R U . . .
C1 C 0.11873(16) 0.23010(15) 0.73375(13) 0.0307(3) Uani 1 1 d . . . . .
H1A H 0.1593 0.1514 0.7334 0.046 Uiso 1 1 calc R U . . .
H1B H 0.0037 0.2087 0.7094 0.046 Uiso 1 1 calc R U . . .
H1C H 0.1496 0.3094 0.8202 0.046 Uiso 1 1 calc R U . . .
C11 C 0.59063(16) 0.67860(12) 0.90237(11) 0.0221(2) Uani 1 1 d . . . . .
H11 H 0.5084 0.6898 0.9499 0.027 Uiso 1 1 calc R U . . .
C12 C 0.68022(17) 0.79307(12) 0.91157(12) 0.0260(3) Uani 1 1 d . . . . .
H12 H 0.6605 0.8818 0.9666 0.031 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
P N 1.7167(10) . ?
P C4 1.8286(12) . ?
P C10 1.8336(12) . ?
Si N 1.7574(10) . ?
Si C1 1.8602(14) . ?
Si C2 1.8617(13) . ?
Si C3 1.8642(14) . ?
N C16 1.4383(14) . ?
C22 C19 1.5084(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 C20 1.3906(17) . ?
C19 C18 1.3932(17) . ?
C20 C21 1.3907(16) . ?
C20 H20 0.9500 . ?
C21 C16 1.3928(15) . ?
C21 H21 0.9500 . ?
C16 C17 1.3938(15) . ?
C4 C9 1.3972(16) . ?
C4 C5 1.3991(16) . ?
C5 C6 1.3878(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.3907(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.3860(18) . ?
C7 H7 0.9500 . ?
C13 C12 1.3850(19) . ?
C13 C14 1.3891(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3913(16) . ?
C14 H14 0.9500 . ?
C15 C10 1.4005(16) . ?
C15 H15 0.9500 . ?
C10 C11 1.3978(16) . ?
C8 C9 1.3915(17) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C18 C17 1.3907(15) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C12 1.3925(18) . ?
C11 H11 0.9500 . ?
C12 H12 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
N P C4 103.97(5) . . ?
N P C10 105.49(5) . . ?
C4 P C10 102.23(5) . . ?
N Si C1 108.85(6) . . ?
N Si C2 106.72(5) . . ?
C1 Si C2 111.20(6) . . ?
N Si C3 112.33(6) . . ?
C1 Si C3 108.32(7) . . ?
C2 Si C3 109.44(7) . . ?
C16 N P 122.30(7) . . ?
C16 N Si 118.88(7) . . ?
P N Si 117.22(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 . . ?
C20 C19 C18 117.73(10) . . ?
C20 C19 C22 121.13(11) . . ?
C18 C19 C22 121.14(11) . . ?
C19 C20 C21 121.17(11) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 120.76(11) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C21 C16 C17 118.51(10) . . ?
C21 C16 N 119.94(10) . . ?
C17 C16 N 121.55(10) . . ?
C9 C4 C5 118.23(10) . . ?
C9 C4 P 122.31(9) . . ?
C5 C4 P 118.58(9) . . ?
C6 C5 C4 121.22(11) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.77(11) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 119.77(11) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C12 C13 C14 119.82(11) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.32(12) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.44(11) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C11 C10 C15 118.50(11) . . ?
C11 C10 P 116.19(9) . . ?
C15 C10 P 125.29(9) . . ?
C7 C8 C9 120.37(11) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.62(11) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C17 C18 C19 121.60(11) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C17 C16 120.23(11) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
Si C3 H3A 109.5 . . ?
Si C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si C2 H2A 109.5 . . ?
Si C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si C1 H1A 109.5 . . ?
Si C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C11 C10 120.84(12) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.03(11) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 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
C4 P N C16 -64.15(9) . . . . ?
C10 P N C16 43.03(10) . . . . ?
C4 P N Si 130.47(6) . . . . ?
C10 P N Si -122.34(6) . . . . ?
C1 Si N C16 149.10(9) . . . . ?
C2 Si N C16 29.00(10) . . . . ?
C3 Si N C16 -90.95(10) . . . . ?
C1 Si N P -45.00(8) . . . . ?
C2 Si N P -165.10(6) . . . . ?
C3 Si N P 74.95(8) . . . . ?
C18 C19 C20 C21 0.30(17) . . . . ?
C22 C19 C20 C21 179.41(11) . . . . ?
C19 C20 C21 C16 -0.51(18) . . . . ?
C20 C21 C16 C17 -0.04(17) . . . . ?
C20 C21 C16 N -179.18(10) . . . . ?
P N C16 C21 -102.97(11) . . . . ?
Si N C16 C21 62.18(13) . . . . ?
P N C16 C17 77.91(12) . . . . ?
Si N C16 C17 -116.94(10) . . . . ?
N P C4 C9 143.07(9) . . . . ?
C10 P C4 C9 33.47(10) . . . . ?
N P C4 C5 -47.87(10) . . . . ?
C10 P C4 C5 -157.48(9) . . . . ?
C9 C4 C5 C6 -1.66(17) . . . . ?
P C4 C5 C6 -171.17(9) . . . . ?
C4 C5 C6 C7 1.52(18) . . . . ?
C5 C6 C7 C8 -0.55(19) . . . . ?
C12 C13 C14 C15 -0.36(18) . . . . ?
C13 C14 C15 C10 1.85(18) . . . . ?
C14 C15 C10 C11 -1.66(17) . . . . ?
C14 C15 C10 P 176.83(9) . . . . ?
N P C10 C11 122.75(9) . . . . ?
C4 P C10 C11 -128.80(9) . . . . ?
N P C10 C15 -55.77(11) . . . . ?
C4 P C10 C15 52.67(11) . . . . ?
C6 C7 C8 C9 -0.23(19) . . . . ?
C7 C8 C9 C4 0.06(19) . . . . ?
C5 C4 C9 C8 0.86(17) . . . . ?
P C4 C9 C8 169.95(9) . . . . ?
C20 C19 C18 C17 0.45(17) . . . . ?
C22 C19 C18 C17 -178.65(11) . . . . ?
C19 C18 C17 C16 -1.00(17) . . . . ?
C21 C16 C17 C18 0.77(16) . . . . ?
N C16 C17 C18 179.90(10) . . . . ?
C15 C10 C11 C12 0.02(18) . . . . ?
P C10 C11 C12 -178.61(10) . . . . ?
C14 C13 C12 C11 -1.29(19) . . . . ?
C10 C11 C12 C13 1.46(19) . . . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_cmpd_1_VPX79
_database_code_depnum_ccdc_archive 'CCDC 2178757'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-07-25 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         'C27 H30 Cl Ir N P'
_chemical_formula_sum            'C27 H30 Cl Ir N P'
_chemical_formula_weight         627.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   18.6429(17)
_cell_length_b                   10.8746(10)
_cell_length_c                   12.3111(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.9190(10)
_cell_angle_gamma                90
_cell_volume                     2411.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9314
_cell_measurement_theta_min      2.188
_cell_measurement_theta_max      27.986

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    5.728
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω and φ rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            33669
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.188
_diffrn_reflns_theta_max         28.755
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5870
_reflns_number_gt                4970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_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)+(0.0264P)²+3.2443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5870
_refine_ls_number_parameters     285
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Ir Ir 0.65548(2) 0.69116(2) 0.84911(2) 0.01714(5) Uani 1 1 d . . . . .
Cl Cl 0.73198(5) 0.84442(8) 0.95340(8) 0.0284(2) Uani 1 1 d . . . . .
P P 0.74293(5) 0.54950(8) 0.93238(7) 0.01718(18) Uani 1 1 d . . . . .
C20 C 0.5649(2) 0.8263(3) 0.7993(3) 0.0239(8) Uani 1 1 d . . . . .
H20 H 0.5722 0.9022 0.8467 0.029 Uiso 1 1 calc R U . . .
C28 C 0.4904(2) 0.7677(4) 0.7834(4) 0.0347(10) Uani 1 1 d . . . . .
H28A H 0.4647 0.8080 0.8349 0.042 Uiso 1 1 calc R U . . .
H28B H 0.4609 0.7843 0.7056 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4908(2) 0.6321(4) 0.8032(4) 0.0350(10) Uani 1 1 d . . . . .
H26A H 0.4527 0.5937 0.7413 0.042 Uiso 1 1 calc R U . . .
H26B H 0.4762 0.6168 0.8738 0.042 Uiso 1 1 calc R U . . .
C25 C 0.56482(19) 0.5695(3) 0.8110(3) 0.0229(7) Uani 1 1 d . . . . .
H25 H 0.5727 0.4933 0.8582 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6006(2) 0.5669(4) 0.7227(3) 0.0306(9) Uani 1 1 d . . . . .
H24 H 0.6287 0.4895 0.7183 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5682(3) 0.6296(5) 0.6098(4) 0.0603(16) Uani 1 1 d . . . . .
H23A H 0.5904 0.5915 0.5532 0.072 Uiso 1 1 calc R U . . .
H23B H 0.5142 0.6128 0.5867 0.072 Uiso 1 1 calc R U . . .
C22 C 0.5793(3) 0.7637(5) 0.6076(4) 0.0586(16) Uani 1 1 d . . . . .
H22A H 0.5318 0.8020 0.5669 0.070 Uiso 1 1 calc R U . . .
H22B H 0.6159 0.7806 0.5638 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6052(2) 0.8247(4) 0.7193(3) 0.0334(9) Uani 1 1 d . . . . .
H21 H 0.6359 0.9000 0.7189 0.040 Uiso 1 1 calc R U . . .
C7 C 0.71403(18) 0.3906(3) 0.9416(3) 0.0193(7) Uani 1 1 d . . . . .
C12 C 0.6736(2) 0.3642(3) 1.0202(3) 0.0245(8) Uani 1 1 d . . . . .
H12 H 0.6602 0.4290 1.0627 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6532(2) 0.2459(4) 1.0364(3) 0.0295(9) Uani 1 1 d . . . . .
H11 H 0.6261 0.2289 1.0903 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6725(2) 0.1504(4) 0.9734(4) 0.0316(9) Uani 1 1 d . . . . .
H10 H 0.6591 0.0682 0.9852 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7108(2) 0.1752(3) 0.8943(3) 0.0283(8) Uani 1 1 d . . . . .
H9 H 0.7232 0.1102 0.8508 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7316(2) 0.2951(3) 0.8778(3) 0.0224(7) Uani 1 1 d . . . . .
H8 H 0.7579 0.3119 0.8228 0.027 Uiso 1 1 calc R U . . .
C1 C 0.81650(19) 0.5425(3) 0.8591(3) 0.0198(7) Uani 1 1 d . . . . .
C6 C 0.8898(2) 0.5648(4) 0.9165(3) 0.0293(9) Uani 1 1 d . . . . .
H6 H 0.9022 0.5820 0.9948 0.035 Uiso 1 1 calc R U . . .
C5 C 0.9450(2) 0.5619(4) 0.8594(4) 0.0390(10) Uani 1 1 d . . . . .
H5 H 0.9950 0.5777 0.8989 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9279(2) 0.5365(4) 0.7463(3) 0.0349(10) Uani 1 1 d . . . . .
H4 H 0.9662 0.5329 0.7082 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8552(2) 0.5162(4) 0.6880(3) 0.0319(9) Uani 1 1 d . . . . .
H3 H 0.8433 0.4991 0.6098 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7993(2) 0.5208(4) 0.7436(3) 0.0274(8) Uani 1 1 d . . . . .
H2 H 0.7491 0.5090 0.7028 0.033 Uiso 1 1 calc R U . . .
N N 0.78264(17) 0.5874(3) 1.0662(2) 0.0217(6) Uani 1 1 d D . . . .
C13 C 0.82535(19) 0.5191(3) 1.1584(3) 0.0201(7) Uani 1 1 d . . . . .
C18 C 0.8388(2) 0.5709(4) 1.2645(3) 0.0272(8) Uani 1 1 d . . . . .
H18 H 0.8212 0.6513 1.2732 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8777(2) 0.5066(4) 1.3575(3) 0.0327(9) Uani 1 1 d . . . . .
H17 H 0.8871 0.5444 1.4294 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9034(2) 0.3878(4) 1.3490(3) 0.0320(9) Uani 1 1 d . . . . .
C15 C 0.8908(2) 0.3377(4) 1.2420(3) 0.0295(9) Uani 1 1 d . . . . .
H15 H 0.9087 0.2574 1.2336 0.035 Uiso 1 1 calc R U . . .
C14 C 0.85289(19) 0.4014(4) 1.1473(3) 0.0250(8) Uani 1 1 d . . . . .
H14 H 0.8456 0.3653 1.0750 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9446(3) 0.3158(5) 1.4508(4) 0.0482(13) Uani 1 1 d . . . . .
H19A H 0.9185 0.2383 1.4546 0.072 Uiso 1 1 calc R U . . .
H19B H 0.9469 0.3640 1.5189 0.072 Uiso 1 1 calc R U . . .
H19C H 0.9950 0.2982 1.4451 0.072 Uiso 1 1 calc R U . . .
H H 0.776(2) 0.672(2) 1.085(4) 0.035(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
Ir C25 2.103(3) . ?
Ir C24 2.115(4) . ?
Ir C21 2.184(4) . ?
Ir C20 2.203(4) . ?
Ir P 2.2850(9) . ?
Ir Cl 2.3488(9) . ?
P N 1.675(3) . ?
P C7 1.822(3) . ?
P C1 1.827(3) . ?
C20 C21 1.384(5) . ?
C20 C28 1.495(5) . ?
C20 H20 1.0000 . ?
C28 C26 1.494(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C26 C25 1.520(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 C24 1.414(5) . ?
C25 H25 1.0000 . ?
C24 C23 1.527(6) . ?
C24 H24 1.0000 . ?
C23 C22 1.474(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 C21 1.491(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 H21 1.0000 . ?
C7 C8 1.391(5) . ?
C7 C12 1.400(5) . ?
C12 C11 1.371(5) . ?
C12 H12 0.9500 . ?
C11 C10 1.397(6) . ?
C11 H11 0.9500 . ?
C10 C9 1.375(6) . ?
C10 H10 0.9500 . ?
C9 C8 1.389(5) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C1 C6 1.389(5) . ?
C1 C2 1.396(5) . ?
C6 C5 1.387(5) . ?
C6 H6 0.9500 . ?
C5 C4 1.375(6) . ?
C5 H5 0.9500 . ?
C4 C3 1.379(6) . ?
C4 H4 0.9500 . ?
C3 C2 1.386(5) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
N C13 1.417(4) . ?
N H 0.960(19) . ?
C13 C18 1.385(5) . ?
C13 C14 1.399(5) . ?
C18 C17 1.377(5) . ?
C18 H18 0.9500 . ?
C17 C16 1.391(6) . ?
C17 H17 0.9500 . ?
C16 C15 1.388(6) . ?
C16 C19 1.510(5) . ?
C15 C14 1.383(5) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C25 Ir C24 39.18(14) . . ?
C25 Ir C21 94.96(15) . . ?
C24 Ir C21 81.46(17) . . ?
C25 Ir C20 80.98(14) . . ?
C24 Ir C20 91.75(15) . . ?
C21 Ir C20 36.77(14) . . ?
C25 Ir P 96.63(10) . . ?
C24 Ir P 93.06(12) . . ?
C21 Ir P 154.00(11) . . ?
C20 Ir P 169.04(10) . . ?
C25 Ir Cl 155.33(10) . . ?
C24 Ir Cl 165.03(11) . . ?
C21 Ir Cl 90.80(13) . . ?
C20 Ir Cl 89.59(10) . . ?
P Ir Cl 88.31(3) . . ?
N P C7 103.58(16) . . ?
N P C1 107.33(16) . . ?
C7 P C1 105.26(16) . . ?
N P Ir 111.04(11) . . ?
C7 P Ir 118.63(11) . . ?
C1 P Ir 110.25(11) . . ?
C21 C20 C28 123.9(4) . . ?
C21 C20 Ir 70.9(2) . . ?
C28 C20 Ir 111.9(2) . . ?
C21 C20 H20 114.2 . . ?
C28 C20 H20 114.2 . . ?
Ir C20 H20 114.2 . . ?
C26 C28 C20 115.7(3) . . ?
C26 C28 H28A 108.4 . . ?
C20 C28 H28A 108.4 . . ?
C26 C28 H28B 108.4 . . ?
C20 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C28 C26 C25 114.8(3) . . ?
C28 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
C28 C26 H26B 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C24 C25 C26 124.1(4) . . ?
C24 C25 Ir 70.9(2) . . ?
C26 C25 Ir 113.4(2) . . ?
C24 C25 H25 113.7 . . ?
C26 C25 H25 113.7 . . ?
Ir C25 H25 113.7 . . ?
C25 C24 C23 122.4(4) . . ?
C25 C24 Ir 69.9(2) . . ?
C23 C24 Ir 112.8(3) . . ?
C25 C24 H24 114.6 . . ?
C23 C24 H24 114.6 . . ?
Ir C24 H24 114.6 . . ?
C22 C23 C24 115.8(4) . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
C24 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C22 C21 115.9(4) . . ?
C23 C22 H22A 108.3 . . ?
C21 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C20 C21 C22 123.8(4) . . ?
C20 C21 Ir 72.4(2) . . ?
C22 C21 Ir 110.8(3) . . ?
C20 C21 H21 114.2 . . ?
C22 C21 H21 114.2 . . ?
Ir C21 H21 114.2 . . ?
C8 C7 C12 118.9(3) . . ?
C8 C7 P 123.8(3) . . ?
C12 C7 P 117.3(3) . . ?
C11 C12 C7 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 P 120.5(3) . . ?
C2 C1 P 120.3(3) . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C13 N P 132.4(3) . . ?
C13 N H 113(3) . . ?
P N H 115(3) . . ?
C18 C13 C14 118.8(3) . . ?
C18 C13 N 118.1(3) . . ?
C14 C13 N 123.1(3) . . ?
C17 C18 C13 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C15 C16 C17 117.3(4) . . ?
C15 C16 C19 120.6(4) . . ?
C17 C16 C19 122.0(4) . . ?
C14 C15 C16 121.9(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         1.495
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.126



####################################################################### 
# 
# 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_cmpd_6PF6_VPX150D
_database_code_depnum_ccdc_archive 'CCDC 2178755'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H41 F6 Ir N2 P2 Si'
_chemical_formula_sum            'C32 H41 F6 Ir N2 P2 Si'
_chemical_formula_weight         849.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   15.413(5)
_cell_length_b                   16.528(6)
_cell_length_c                   28.517(10)
_cell_angle_alpha                106.793(6)
_cell_angle_beta                 94.609(7)
_cell_angle_gamma                102.683(8)
_cell_volume                     6704(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.031
_cell_measurement_theta_max      29.504

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_F_000             3376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.173
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4686
_exptl_absorpt_correction_T_max  0.5959
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω and φ rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            121535
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.755
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.000
_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             27407
_reflns_number_gt                19551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_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)+(0.0239P)²+10.3546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27407
_refine_ls_number_parameters     1621
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
C101 C 0.0545(3) 1.0229(3) 0.34673(17) 0.0223(10) Uani 1 1 d . . . . .
C102 C -0.0309(3) 0.9997(4) 0.31823(19) 0.0298(12) Uani 1 1 d . . . . .
H102 H -0.0586 0.9399 0.3009 0.036 Uiso 1 1 calc R U . . .
C103 C -0.0756(4) 1.0625(4) 0.3150(2) 0.0375(14) Uani 1 1 d . . . . .
H103 H -0.1326 1.0459 0.2948 0.045 Uiso 1 1 calc R U . . .
C104 C -0.0363(4) 1.1501(4) 0.3416(2) 0.0408(15) Uani 1 1 d . . . . .
H104 H -0.0673 1.1933 0.3403 0.049 Uiso 1 1 calc R U . . .
C105 C 0.0477(4) 1.1738(4) 0.3696(2) 0.0381(14) Uani 1 1 d . . . . .
H105 H 0.0748 1.2337 0.3872 0.046 Uiso 1 1 calc R U . . .
C106 C 0.0937(4) 1.1104(3) 0.37255(19) 0.0300(12) Uani 1 1 d . . . . .
H106 H 0.1515 1.1274 0.3921 0.036 Uiso 1 1 calc R U . . .
C107 C 0.2207(3) 0.9814(3) 0.37839(15) 0.0156(10) Uani 1 1 d . . . . .
C108 C 0.2379(3) 1.0337(3) 0.42821(16) 0.0222(11) Uani 1 1 d . . . . .
H108 H 0.1900 1.0523 0.4435 0.027 Uiso 1 1 calc R U . . .
C109 C 0.3230(3) 1.0587(3) 0.45553(17) 0.0267(12) Uani 1 1 d . . . . .
H109 H 0.3335 1.0941 0.4893 0.032 Uiso 1 1 calc R U . . .
C110 C 0.3932(4) 1.0316(3) 0.4332(2) 0.0333(13) Uani 1 1 d . . . . .
H110 H 0.4519 1.0488 0.4518 0.040 Uiso 1 1 calc R U . . .
C111 C 0.3780(3) 0.9799(3) 0.38428(19) 0.0288(12) Uani 1 1 d . . . . .
H111 H 0.4261 0.9614 0.3692 0.035 Uiso 1 1 calc R U . . .
C112 C 0.2925(3) 0.9548(3) 0.35712(17) 0.0210(10) Uani 1 1 d . . . . .
H112 H 0.2825 0.9189 0.3235 0.025 Uiso 1 1 calc R U . . .
C113 C 0.0720(3) 0.7887(3) 0.27187(15) 0.0173(10) Uani 1 1 d . . . . .
C114 C 0.0351(3) 0.7511(3) 0.30671(15) 0.0168(10) Uani 1 1 d . . . . .
C115 C 0.0042(3) 0.6610(3) 0.29101(15) 0.0178(10) Uani 1 1 d . . . . .
H115 H -0.0219 0.6344 0.3137 0.021 Uiso 1 1 calc R U . . .
C116 C 0.0086(3) 0.6061(3) 0.24383(16) 0.0197(10) Uani 1 1 d . . . . .
C117 C 0.0425(3) 0.6467(3) 0.21034(16) 0.0239(11) Uani 1 1 d . . . . .
H117 H 0.0448 0.6121 0.1777 0.029 Uiso 1 1 calc R U . . .
C118 C 0.0730(3) 0.7363(3) 0.22380(16) 0.0230(11) Uani 1 1 d . . . . .
H118 H 0.0948 0.7628 0.2001 0.028 Uiso 1 1 calc R U . . .
C119 C -0.0209(3) 0.5080(3) 0.22969(18) 0.0287(12) Uani 1 1 d . . . . .
H11A H -0.0669 0.4852 0.2001 0.043 Uiso 1 1 calc R U . . .
H11B H -0.0459 0.4914 0.2571 0.043 Uiso 1 1 calc R U . . .
H11C H 0.0310 0.4837 0.2227 0.043 Uiso 1 1 calc R U . . .
C120 C -0.0217(3) 0.7219(3) 0.41009(17) 0.0212(11) Uani 1 1 d . . . . .
H120 H -0.0118 0.6643 0.3913 0.025 Uiso 1 1 calc R U . . .
C121 C -0.0957(3) 0.7410(3) 0.38871(16) 0.0213(11) Uani 1 1 d . . . . .
H121 H -0.1291 0.6943 0.3577 0.026 Uiso 1 1 calc R U . . .
C122 C -0.1548(3) 0.7920(3) 0.41839(18) 0.0272(12) Uani 1 1 d . . . . .
H12A H -0.1558 0.7798 0.4504 0.033 Uiso 1 1 calc R U . . .
H12B H -0.2170 0.7701 0.4002 0.033 Uiso 1 1 calc R U . . .
C123 C -0.1254(3) 0.8915(3) 0.42906(18) 0.0260(11) Uani 1 1 d . . . . .
H12C H -0.1563 0.9064 0.4021 0.031 Uiso 1 1 calc R U . . .
H12D H -0.1456 0.9202 0.4603 0.031 Uiso 1 1 calc R U . . .
C124 C -0.0242(3) 0.9288(3) 0.43360(16) 0.0198(10) Uani 1 1 d . . . . .
H124 H -0.0068 0.9900 0.4322 0.024 Uiso 1 1 calc R U . . .
C125 C 0.0407(3) 0.9072(3) 0.46041(15) 0.0191(10) Uani 1 1 d . . . . .
H125 H 0.0970 0.9552 0.4742 0.023 Uiso 1 1 calc R U . . .
C126 C 0.0193(3) 0.8479(3) 0.49211(16) 0.0212(10) Uani 1 1 d . . . . .
H12E H -0.0389 0.8520 0.5036 0.025 Uiso 1 1 calc R U . . .
H12F H 0.0662 0.8689 0.5218 0.025 Uiso 1 1 calc R U . . .
C127 C 0.0142(4) 0.7511(3) 0.46472(17) 0.0276(12) Uani 1 1 d . . . . .
H12G H 0.0751 0.7416 0.4689 0.033 Uiso 1 1 calc R U . . .
H12H H -0.0249 0.7140 0.4805 0.033 Uiso 1 1 calc R U . . .
C129 C 0.2208(3) 0.7955(3) 0.41259(16) 0.0207(11) Uani 1 1 d . . . . .
C130 C 0.3075(4) 0.7795(4) 0.42633(19) 0.0354(14) Uani 1 1 d . . . . .
H13A H 0.3548 0.8151 0.4145 0.053 Uiso 1 1 calc R U . . .
H13B H 0.3049 0.7175 0.4112 0.053 Uiso 1 1 calc R U . . .
H13C H 0.3208 0.7951 0.4625 0.053 Uiso 1 1 calc R U . . .
C133 C 0.2028(4) 1.0539(3) 0.27470(18) 0.0334(13) Uani 1 1 d . . . . .
H13D H 0.1570 1.0829 0.2882 0.050 Uiso 1 1 calc R U . . .
H13E H 0.2297 1.0808 0.2510 0.050 Uiso 1 1 calc R U . . .
H13F H 0.2497 1.0603 0.3018 0.050 Uiso 1 1 calc R U . . .
C131 C 0.0510(4) 0.9227(4) 0.19605(18) 0.0326(13) Uani 1 1 d . . . . .
H13J H 0.0182 0.8609 0.1826 0.049 Uiso 1 1 calc R U . . .
H13K H 0.0722 0.9435 0.1691 0.049 Uiso 1 1 calc R U . . .
H13L H 0.0110 0.9570 0.2121 0.049 Uiso 1 1 calc R U . . .
C132 C 0.2395(3) 0.8907(4) 0.21329(19) 0.0335(13) Uani 1 1 d . . . . .
H13G H 0.2931 0.9064 0.2383 0.050 Uiso 1 1 calc R U . . .
H13H H 0.2546 0.9153 0.1867 0.050 Uiso 1 1 calc R U . . .
H13I H 0.2185 0.8269 0.1995 0.050 Uiso 1 1 calc R U . . .
C201 C 0.1793(3) 0.1963(3) 0.12117(16) 0.0195(10) Uani 1 1 d . . . . .
C202 C 0.2669(3) 0.1998(3) 0.1402(2) 0.0309(12) Uani 1 1 d . . . . .
H202 H 0.3069 0.2545 0.1585 0.037 Uiso 1 1 calc R U . . .
C203 C 0.2962(4) 0.1229(4) 0.1325(2) 0.0421(15) Uani 1 1 d . . . . .
H203 H 0.3555 0.1255 0.1460 0.050 Uiso 1 1 calc R U . . .
C204 C 0.2384(4) 0.0434(4) 0.1050(2) 0.0390(14) Uani 1 1 d . . . . .
H204 H 0.2580 -0.0087 0.1001 0.047 Uiso 1 1 calc R U . . .
C205 C 0.1527(4) 0.0392(3) 0.08482(19) 0.0306(12) Uani 1 1 d . . . . .
H205 H 0.1138 -0.0155 0.0654 0.037 Uiso 1 1 calc R U . . .
C206 C 0.1229(3) 0.1150(3) 0.09289(17) 0.0236(11) Uani 1 1 d . . . . .
H206 H 0.0635 0.1115 0.0790 0.028 Uiso 1 1 calc R U . . .
C207 C 0.0214(3) 0.2656(3) 0.11782(16) 0.0160(10) Uani 1 1 d . . . . .
C208 C -0.0150(3) 0.2268(3) 0.06775(16) 0.0217(10) Uani 1 1 d . . . . .
H208 H 0.0230 0.2104 0.0440 0.026 Uiso 1 1 calc R U . . .
C209 C -0.1069(3) 0.2120(3) 0.05246(17) 0.0242(11) Uani 1 1 d . . . . .
H209 H -0.1311 0.1861 0.0183 0.029 Uiso 1 1 calc R U . . .
C210 C -0.1631(3) 0.2349(3) 0.0869(2) 0.0276(12) Uani 1 1 d . . . . .
H210 H -0.2259 0.2234 0.0764 0.033 Uiso 1 1 calc R U . . .
C211 C -0.1278(3) 0.2744(3) 0.13665(18) 0.0257(11) Uani 1 1 d . . . . .
H211 H -0.1661 0.2911 0.1601 0.031 Uiso 1 1 calc R U . . .
C212 C -0.0366(3) 0.2896(3) 0.15204(17) 0.0215(11) Uani 1 1 d . . . . .
H212 H -0.0128 0.3167 0.1862 0.026 Uiso 1 1 calc R U . . .
C213 C 0.1947(3) 0.4303(3) 0.21892(15) 0.0174(10) Uani 1 1 d . . . . .
C214 C 0.2191(3) 0.4766(3) 0.18562(15) 0.0175(10) Uani 1 1 d . . . . .
C215 C 0.2463(3) 0.5681(3) 0.20507(16) 0.0210(11) Uani 1 1 d . . . . .
H215 H 0.2624 0.6007 0.1832 0.025 Uiso 1 1 calc R U . . .
C216 C 0.2507(3) 0.6135(3) 0.25530(16) 0.0197(10) Uani 1 1 d . . . . .
C217 C 0.2275(3) 0.5652(3) 0.28707(16) 0.0233(11) Uani 1 1 d . . . . .
H217 H 0.2301 0.5945 0.3213 0.028 Uiso 1 1 calc R U . . .
C218 C 0.2007(3) 0.4750(3) 0.26938(16) 0.0234(11) Uani 1 1 d . . . . .
H218 H 0.1861 0.4429 0.2917 0.028 Uiso 1 1 calc R U . . .
C219 C 0.2790(3) 0.7119(3) 0.27456(17) 0.0270(12) Uani 1 1 d . . . . .
H21A H 0.2287 0.7341 0.2873 0.041 Uiso 1 1 calc R U . . .
H21B H 0.2963 0.7347 0.2476 0.041 Uiso 1 1 calc R U . . .
H21C H 0.3303 0.7310 0.3012 0.041 Uiso 1 1 calc R U . . .
C220 C 0.2698(3) 0.5227(3) 0.08367(17) 0.0233(11) Uani 1 1 d . . . . .
H220 H 0.2554 0.5782 0.1023 0.028 Uiso 1 1 calc R U . . .
C221 C 0.3424(3) 0.5058(3) 0.10721(16) 0.0204(11) Uani 1 1 d . . . . .
H221 H 0.3711 0.5516 0.1395 0.024 Uiso 1 1 calc R U . . .
C222 C 0.4066(3) 0.4579(3) 0.08069(17) 0.0254(12) Uani 1 1 d . . . . .
H22A H 0.4457 0.4453 0.1055 0.031 Uiso 1 1 calc R U . . .
H22B H 0.4458 0.4973 0.0663 0.031 Uiso 1 1 calc R U . . .
C223 C 0.3626(3) 0.3728(3) 0.03971(19) 0.0320(12) Uani 1 1 d . . . . .
H22C H 0.4029 0.3331 0.0374 0.038 Uiso 1 1 calc R U . . .
H22D H 0.3567 0.3853 0.0078 0.038 Uiso 1 1 calc R U . . .
C224 C 0.2697(3) 0.3257(3) 0.04679(16) 0.0233(11) Uani 1 1 d . . . . .
H224 H 0.2641 0.2638 0.0459 0.028 Uiso 1 1 calc R U . . .
C225 C 0.1914(3) 0.3411(3) 0.02762(15) 0.0203(11) Uani 1 1 d . . . . .
H225 H 0.1393 0.2881 0.0158 0.024 Uiso 1 1 calc R U . . .
C226 C 0.1867(4) 0.4081(3) 0.00153(16) 0.0286(12) Uani 1 1 d . . . . .
H22E H 0.1238 0.4129 -0.0025 0.034 Uiso 1 1 calc R U . . .
H22F H 0.2023 0.3865 -0.0321 0.034 Uiso 1 1 calc R U . . .
C227 C 0.2475(3) 0.4985(3) 0.02738(17) 0.0251(11) Uani 1 1 d . . . . .
H22G H 0.2183 0.5419 0.0197 0.030 Uiso 1 1 calc R U . . .
H22H H 0.3045 0.5032 0.0135 0.030 Uiso 1 1 calc R U . . .
C229 C 0.0243(3) 0.4505(3) 0.08667(15) 0.0184(10) Uani 1 1 d . . . . .
C230 C -0.0660(3) 0.4619(4) 0.07628(17) 0.0270(12) Uani 1 1 d . . . . .
H23J H -0.0876 0.4373 0.0406 0.040 Uiso 1 1 calc R U . . .
H23K H -0.0640 0.5243 0.0873 0.040 Uiso 1 1 calc R U . . .
H23L H -0.1069 0.4316 0.0940 0.040 Uiso 1 1 calc R U . . .
C231 C 0.0789(4) 0.1573(3) 0.20722(17) 0.0289(12) Uani 1 1 d . . . . .
H23A H 0.0322 0.1535 0.1806 0.043 Uiso 1 1 calc R U . . .
H23B H 0.0515 0.1283 0.2299 0.043 Uiso 1 1 calc R U . . .
H23C H 0.1243 0.1286 0.1929 0.043 Uiso 1 1 calc R U . . .
C232 C 0.0466(4) 0.3141(4) 0.27955(17) 0.0320(13) Uani 1 1 d . . . . .
H23D H 0.0409 0.3698 0.2757 0.048 Uiso 1 1 calc R U . . .
H23E H 0.0657 0.3223 0.3146 0.048 Uiso 1 1 calc R U . . .
H23F H -0.0116 0.2708 0.2679 0.048 Uiso 1 1 calc R U . . .
C233 C 0.2408(4) 0.2839(4) 0.28097(18) 0.0363(13) Uani 1 1 d . . . . .
H23G H 0.2794 0.2546 0.2601 0.054 Uiso 1 1 calc R U . . .
H23H H 0.2275 0.2563 0.3066 0.054 Uiso 1 1 calc R U . . .
H23I H 0.2718 0.3458 0.2967 0.054 Uiso 1 1 calc R U . . .
C301 C 0.5729(3) 0.5475(3) 0.37150(17) 0.0209(10) Uani 1 1 d . . . . .
C302 C 0.4850(3) 0.5407(3) 0.35030(19) 0.0296(12) Uani 1 1 d . . . . .
H302 H 0.4475 0.4853 0.3308 0.035 Uiso 1 1 calc R U . . .
C303 C 0.4528(4) 0.6150(4) 0.3578(2) 0.0368(13) Uani 1 1 d . . . . .
H303 H 0.3936 0.6103 0.3432 0.044 Uiso 1 1 calc R U . . .
C304 C 0.5069(4) 0.6963(4) 0.3867(2) 0.0357(13) Uani 1 1 d . . . . .
H304 H 0.4849 0.7470 0.3914 0.043 Uiso 1 1 calc R U . . .
C305 C 0.5928(3) 0.7031(3) 0.40845(19) 0.0299(12) Uani 1 1 d . . . . .
H305 H 0.6294 0.7583 0.4288 0.036 Uiso 1 1 calc R U . . .
C306 C 0.6256(3) 0.6288(3) 0.40049(17) 0.0222(10) Uani 1 1 d . . . . .
H306 H 0.6849 0.6340 0.4152 0.027 Uiso 1 1 calc R U . . .
C307 C 0.7333(3) 0.4831(3) 0.37758(15) 0.0152(9) Uani 1 1 d . . . . .
C308 C 0.7948(3) 0.4608(3) 0.34563(16) 0.0178(10) Uani 1 1 d . . . . .
H308 H 0.7744 0.4338 0.3111 0.021 Uiso 1 1 calc R U . . .
C309 C 0.8857(3) 0.4782(3) 0.36415(17) 0.0227(11) Uani 1 1 d . . . . .
H309 H 0.9268 0.4633 0.3420 0.027 Uiso 1 1 calc R U . . .
C310 C 0.9166(3) 0.5165(3) 0.41400(18) 0.0267(11) Uani 1 1 d . . . . .
H310 H 0.9786 0.5274 0.4264 0.032 Uiso 1 1 calc R U . . .
C311 C 0.8563(3) 0.5392(3) 0.44630(18) 0.0266(12) Uani 1 1 d . . . . .
H311 H 0.8775 0.5666 0.4807 0.032 Uiso 1 1 calc R U . . .
C312 C 0.7661(3) 0.5222(3) 0.42854(16) 0.0197(10) Uani 1 1 d . . . . .
H312 H 0.7255 0.5370 0.4510 0.024 Uiso 1 1 calc R U . . .
C313 C 0.5629(3) 0.3135(3) 0.27482(16) 0.0195(10) Uani 1 1 d . . . . .
C314 C 0.5381(3) 0.2684(3) 0.30826(15) 0.0177(10) Uani 1 1 d . . . . .
C315 C 0.5109(3) 0.1767(3) 0.28921(16) 0.0174(10) Uani 1 1 d . . . . .
H315 H 0.4961 0.1447 0.3115 0.021 Uiso 1 1 calc R U . . .
C316 C 0.5044(3) 0.1306(3) 0.23932(16) 0.0196(10) Uani 1 1 d . . . . .
C317 C 0.5273(3) 0.1781(3) 0.20717(16) 0.0228(11) Uani 1 1 d . . . . .
H317 H 0.5235 0.1483 0.1729 0.027 Uiso 1 1 calc R U . . .
C318 C 0.5558(3) 0.2687(3) 0.22453(16) 0.0229(11) Uani 1 1 d . . . . .
H318 H 0.5706 0.3003 0.2020 0.028 Uiso 1 1 calc R U . . .
C319 C 0.4755(3) 0.0320(3) 0.22015(17) 0.0227(11) Uani 1 1 d . . . . .
H31A H 0.4574 0.0094 0.2471 0.034 Uiso 1 1 calc R U . . .
H31B H 0.5257 0.0093 0.2077 0.034 Uiso 1 1 calc R U . . .
H31C H 0.4245 0.0131 0.1932 0.034 Uiso 1 1 calc R U . . .
C320 C 0.4881(3) 0.2232(3) 0.41150(16) 0.0190(10) Uani 1 1 d . . . . .
H320 H 0.5041 0.1681 0.3935 0.023 Uiso 1 1 calc R U . . .
C321 C 0.4158(3) 0.2382(3) 0.38694(16) 0.0203(11) Uani 1 1 d . . . . .
H321 H 0.3886 0.1916 0.3547 0.024 Uiso 1 1 calc R U . . .
C322 C 0.3492(3) 0.2838(3) 0.41248(17) 0.0234(11) Uani 1 1 d . . . . .
H32A H 0.3103 0.2437 0.4266 0.028 Uiso 1 1 calc R U . . .
H32B H 0.3102 0.2957 0.3873 0.028 Uiso 1 1 calc R U . . .
C323 C 0.3924(3) 0.3706(3) 0.45428(18) 0.0272(11) Uani 1 1 d . . . . .
H32C H 0.3510 0.4093 0.4566 0.033 Uiso 1 1 calc R U . . .
H32D H 0.3990 0.3582 0.4861 0.033 Uiso 1 1 calc R U . . .
C324 C 0.4842(3) 0.4192(3) 0.44717(16) 0.0226(11) Uani 1 1 d . . . . .
H324 H 0.4881 0.4807 0.4478 0.027 Uiso 1 1 calc R U . . .
C325 C 0.5634(3) 0.4060(3) 0.46595(16) 0.0200(10) Uani 1 1 d . . . . .
H325 H 0.6142 0.4600 0.4774 0.024 Uiso 1 1 calc R U . . .
C326 C 0.5710(3) 0.3411(3) 0.49314(16) 0.0255(11) Uani 1 1 d . . . . .
H32E H 0.5561 0.3634 0.5268 0.031 Uiso 1 1 calc R U . . .
H32F H 0.6342 0.3372 0.4968 0.031 Uiso 1 1 calc R U . . .
C327 C 0.5098(3) 0.2490(3) 0.46750(17) 0.0256(11) Uani 1 1 d . . . . .
H32G H 0.5390 0.2062 0.4759 0.031 Uiso 1 1 calc R U . . .
H32H H 0.4526 0.2446 0.4812 0.031 Uiso 1 1 calc R U . . .
C329 C 0.7352(3) 0.3033(3) 0.41201(15) 0.0188(10) Uani 1 1 d . . . . .
C330 C 0.8254(3) 0.2963(3) 0.42612(17) 0.0250(11) Uani 1 1 d . . . . .
H33J H 0.8685 0.3312 0.4115 0.037 Uiso 1 1 calc R U . . .
H33K H 0.8274 0.2350 0.4140 0.037 Uiso 1 1 calc R U . . .
H33L H 0.8411 0.3181 0.4623 0.037 Uiso 1 1 calc R U . . .
C331 C 0.5213(4) 0.4605(4) 0.21127(19) 0.0370(14) Uani 1 1 d . . . . .
H33A H 0.4938 0.3990 0.1922 0.056 Uiso 1 1 calc R U . . .
H33B H 0.5358 0.4941 0.1884 0.056 Uiso 1 1 calc R U . . .
H33C H 0.4792 0.4839 0.2320 0.056 Uiso 1 1 calc R U . . .
C332 C 0.6808(4) 0.5853(3) 0.28639(18) 0.0303(12) Uani 1 1 d . . . . .
H33D H 0.6352 0.6144 0.2999 0.046 Uiso 1 1 calc R U . . .
H33E H 0.7099 0.6141 0.2640 0.046 Uiso 1 1 calc R U . . .
H33F H 0.7261 0.5888 0.3136 0.046 Uiso 1 1 calc R U . . .
C333 C 0.7115(4) 0.4264(4) 0.21448(18) 0.0329(13) Uani 1 1 d . . . . .
H33G H 0.7706 0.4681 0.2265 0.049 Uiso 1 1 calc R U . . .
H33H H 0.6935 0.4190 0.1794 0.049 Uiso 1 1 calc R U . . .
H33I H 0.7147 0.3700 0.2182 0.049 Uiso 1 1 calc R U . . .
C401 C 0.5319(3) 0.7691(3) 0.12740(15) 0.0168(10) Uani 1 1 d . . . . .
C402 C 0.5178(3) 0.7164(3) 0.07773(16) 0.0214(10) Uani 1 1 d . . . . .
H402 H 0.5666 0.6982 0.0633 0.026 Uiso 1 1 calc R U . . .
C403 C 0.4332(4) 0.6906(3) 0.04956(18) 0.0296(12) Uani 1 1 d . . . . .
H403 H 0.4241 0.6551 0.0159 0.035 Uiso 1 1 calc R U . . .
C404 C 0.3620(4) 0.7166(3) 0.0705(2) 0.0331(13) Uani 1 1 d . . . . .
H404 H 0.3041 0.6995 0.0510 0.040 Uiso 1 1 calc R U . . .
C405 C 0.3748(3) 0.7677(3) 0.1199(2) 0.0312(12) Uani 1 1 d . . . . .
H405 H 0.3254 0.7843 0.1344 0.037 Uiso 1 1 calc R U . . .
C406 C 0.4600(3) 0.7947(3) 0.14831(17) 0.0218(11) Uani 1 1 d . . . . .
H406 H 0.4689 0.8305 0.1819 0.026 Uiso 1 1 calc R U . . .
C407 C 0.6999(3) 0.7287(3) 0.15842(17) 0.0199(10) Uani 1 1 d . . . . .
C408 C 0.6609(4) 0.6406(3) 0.13251(18) 0.0276(11) Uani 1 1 d . . . . .
H408 H 0.6021 0.6230 0.1141 0.033 Uiso 1 1 calc R U . . .
C409 C 0.7088(4) 0.5790(4) 0.1338(2) 0.0347(13) Uani 1 1 d . . . . .
H409 H 0.6833 0.5192 0.1154 0.042 Uiso 1 1 calc R U . . .
C410 C 0.7943(4) 0.6048(4) 0.1619(2) 0.0403(14) Uani 1 1 d . . . . .
H410 H 0.8262 0.5622 0.1630 0.048 Uiso 1 1 calc R U . . .
C411 C 0.8333(4) 0.6922(4) 0.1884(2) 0.0385(14) Uani 1 1 d . . . . .
H411 H 0.8914 0.7097 0.2077 0.046 Uiso 1 1 calc R U . . .
C412 C 0.7854(3) 0.7531(4) 0.18611(19) 0.0304(12) Uani 1 1 d . . . . .
H412 H 0.8117 0.8130 0.2039 0.036 Uiso 1 1 calc R U . . .
C413 C 0.6797(3) 0.9626(3) 0.23399(15) 0.0142(9) Uani 1 1 d . . . . .
C414 C 0.7145(3) 1.0008(3) 0.19884(15) 0.0150(10) Uani 1 1 d . . . . .
C415 C 0.7470(3) 1.0918(3) 0.21461(16) 0.0182(10) Uani 1 1 d . . . . .
H415 H 0.7715 1.1187 0.1917 0.022 Uiso 1 1 calc R U . . .
C416 C 0.7451(3) 1.1450(3) 0.26222(15) 0.0180(10) Uani 1 1 d . . . . .
C417 C 0.7125(3) 1.1046(3) 0.29570(15) 0.0167(10) Uani 1 1 d . . . . .
H417 H 0.7116 1.1393 0.3286 0.020 Uiso 1 1 calc R U . . .
C418 C 0.6810(3) 1.0148(3) 0.28240(15) 0.0185(10) Uani 1 1 d . . . . .
H418 H 0.6603 0.9885 0.3063 0.022 Uiso 1 1 calc R U . . .
C419 C 0.7765(3) 1.2435(3) 0.27625(17) 0.0266(12) Uani 1 1 d . . . . .
H41A H 0.7246 1.2686 0.2809 0.040 Uiso 1 1 calc R U . . .
H41B H 0.8059 1.2594 0.2498 0.040 Uiso 1 1 calc R U . . .
H41C H 0.8193 1.2662 0.3072 0.040 Uiso 1 1 calc R U . . .
C420 C 0.7687(3) 1.0308(3) 0.09541(16) 0.0239(11) Uani 1 1 d . . . . .
H420 H 0.7571 1.0877 0.1140 0.029 Uiso 1 1 calc R U . . .
C421 C 0.8434(3) 1.0138(3) 0.11689(17) 0.0229(11) Uani 1 1 d . . . . .
H421 H 0.8758 1.0610 0.1479 0.028 Uiso 1 1 calc R U . . .
C422 C 0.9039(3) 0.9646(3) 0.08776(18) 0.0272(12) Uani 1 1 d . . . . .
H42A H 0.9658 0.9878 0.1063 0.033 Uiso 1 1 calc R U . . .
H42B H 0.9050 0.9770 0.0558 0.033 Uiso 1 1 calc R U . . .
C423 C 0.8771(3) 0.8648(3) 0.07681(18) 0.0281(12) Uani 1 1 d . . . . .
H42C H 0.8979 0.8371 0.0456 0.034 Uiso 1 1 calc R U . . .
H42D H 0.9088 0.8504 0.1037 0.034 Uiso 1 1 calc R U . . .
C424 C 0.7772(3) 0.8257(3) 0.07213(15) 0.0209(11) Uani 1 1 d . . . . .
H424 H 0.7617 0.7647 0.0738 0.025 Uiso 1 1 calc R U . . .
C425 C 0.7108(3) 0.8446(3) 0.04542(15) 0.0201(11) Uani 1 1 d . . . . .
H425 H 0.6557 0.7951 0.0316 0.024 Uiso 1 1 calc R U . . .
C426 C 0.7303(3) 0.9041(3) 0.01362(16) 0.0248(11) Uani 1 1 d . . . . .
H42E H 0.6834 0.8818 -0.0161 0.030 Uiso 1 1 calc R U . . .
H42F H 0.7888 0.9011 0.0021 0.030 Uiso 1 1 calc R U . . .
C427 C 0.7335(4) 1.0003(3) 0.03998(16) 0.0255(12) Uani 1 1 d . . . . .
H42G H 0.7725 1.0375 0.0242 0.031 Uiso 1 1 calc R U . . .
H42H H 0.6722 1.0087 0.0352 0.031 Uiso 1 1 calc R U . . .
C429 C 0.5262(4) 0.9449(3) 0.08693(16) 0.0234(11) Uani 1 1 d . . . . .
C430 C 0.4379(4) 0.9513(4) 0.0685(2) 0.0355(13) Uani 1 1 d . . . . .
H43J H 0.3925 0.9242 0.0853 0.053 Uiso 1 1 calc R U . . .
H43K H 0.4235 0.9211 0.0327 0.053 Uiso 1 1 calc R U . . .
H43L H 0.4383 1.0130 0.0751 0.053 Uiso 1 1 calc R U . . .
C431 C 0.5473(3) 0.6981(3) 0.23046(17) 0.0280(12) Uani 1 1 d . . . . .
H43A H 0.5019 0.6932 0.2030 0.042 Uiso 1 1 calc R U . . .
H43B H 0.5181 0.6720 0.2538 0.042 Uiso 1 1 calc R U . . .
H43C H 0.5922 0.6674 0.2175 0.042 Uiso 1 1 calc R U . . .
C432 C 0.5150(3) 0.8625(4) 0.29366(18) 0.0332(13) Uani 1 1 d . . . . .
H43D H 0.5421 0.9226 0.3151 0.050 Uiso 1 1 calc R U . . .
H43E H 0.4885 0.8271 0.3137 0.050 Uiso 1 1 calc R U . . .
H43F H 0.4680 0.8623 0.2683 0.050 Uiso 1 1 calc R U . . .
C433 C 0.7026(4) 0.8274(4) 0.30884(18) 0.0333(13) Uani 1 1 d . . . . .
H43G H 0.7456 0.7985 0.2917 0.050 Uiso 1 1 calc R U . . .
H43H H 0.6826 0.8004 0.3338 0.050 Uiso 1 1 calc R U . . .
H43I H 0.7318 0.8896 0.3251 0.050 Uiso 1 1 calc R U . . .
N1 N 0.1098(3) 0.8827(3) 0.28658(13) 0.0202(9) Uani 1 1 d . . . . .
N2 N 0.1607(3) 0.3358(2) 0.20043(13) 0.0190(8) Uani 1 1 d . . . . .
N3 N 0.5970(3) 0.4082(2) 0.29330(13) 0.0197(9) Uani 1 1 d . . . . .
N4 N 0.6429(2) 0.8687(2) 0.21916(12) 0.0147(8) Uani 1 1 d . . . . .
N128 N 0.1530(3) 0.8080(2) 0.40213(13) 0.0173(9) Uani 1 1 d . . . . .
N228 N 0.0935(3) 0.4397(2) 0.09491(13) 0.0174(9) Uani 1 1 d . . . . .
N328 N 0.6650(3) 0.3108(3) 0.40134(13) 0.0186(9) Uani 1 1 d . . . . .
N428 N 0.5948(3) 0.9393(3) 0.10142(13) 0.0187(9) Uani 1 1 d . . . . .
F73 F 0.60772(18) 0.0476(2) 0.47293(10) 0.0319(7) Uani 1 1 d . . . . .
F76 F 0.6092(2) 0.0477(3) 0.39390(11) 0.0617(12) Uani 1 1 d . . . . .
F83 F 0.1503(3) 0.5827(3) 0.45480(12) 0.0717(13) Uani 1 1 d . . . . .
F72 F 0.6656(2) -0.0499(2) 0.42007(13) 0.0555(10) Uani 1 1 d . . . . .
F71 F 0.7576(2) 0.0605(2) 0.48187(11) 0.0436(9) Uani 1 1 d . . . . .
F64 F 0.4846(2) 0.2056(3) 0.02105(11) 0.0483(9) Uani 1 1 d . . . . .
F65 F 0.6331(2) 0.2254(3) 0.03477(12) 0.0614(12) Uani 1 1 d . . . . .
F75 F 0.7593(2) 0.0590(2) 0.40244(11) 0.0418(8) Uani 1 1 d . . . . .
F63 F 0.4804(3) 0.2217(5) 0.10146(15) 0.116(2) Uani 1 1 d . . . . .
F74 F 0.7017(3) 0.1573(2) 0.45566(13) 0.0538(10) Uani 1 1 d . . . . .
F56 F 0.0155(2) 0.7245(3) 0.02987(12) 0.0517(10) Uani 1 1 d . . . . .
F52 F 0.1571(2) 0.7085(3) 0.03380(12) 0.0490(9) Uani 1 1 d . . . . .
F53 F 0.0482(3) 0.6043(2) 0.04318(13) 0.0606(11) Uani 1 1 d . . . . .
F51 F 0.1506(2) 0.6932(3) 0.10987(12) 0.0604(11) Uani 1 1 d . . . . .
F54 F 0.0054(2) 0.7019(2) 0.10356(11) 0.0442(9) Uani 1 1 d . . . . .
F55 F 0.1178(3) 0.8092(3) 0.09442(16) 0.0763(13) Uani 1 1 d . . . . .
F66 F 0.5697(3) 0.3272(3) 0.07785(16) 0.0842(14) Uani 1 1 d . . . . .
F86 F 0.1145(2) 0.5070(2) 0.37385(10) 0.0405(8) Uani 1 1 d . . . . .
F84 F 0.2601(2) 0.5666(3) 0.40773(13) 0.0659(12) Uani 1 1 d . . . . .
F85 F 0.2065(3) 0.4229(3) 0.38350(13) 0.0751(14) Uani 1 1 d . . . . .
F81 F 0.2428(2) 0.5004(2) 0.46568(11) 0.0449(9) Uani 1 1 d . . . . .
F82 F 0.0967(2) 0.4371(3) 0.43008(14) 0.0665(12) Uani 1 1 d . . . . .
F62 F 0.6301(2) 0.2465(3) 0.11684(11) 0.0608(12) Uani 1 1 d . . . . .
F61 F 0.5475(4) 0.1258(3) 0.0592(2) 0.113(2) Uani 1 1 d . . . . .
Si1 Si 0.14935(9) 0.93512(9) 0.24248(5) 0.0245(3) Uani 1 1 d . . . . .
Si2 Si 0.13331(9) 0.27447(9) 0.24191(5) 0.0239(3) Uani 1 1 d . . . . .
Si3 Si 0.62640(10) 0.46876(9) 0.25154(5) 0.0253(3) Uani 1 1 d . . . . .
Si4 Si 0.60363(9) 0.81568(9) 0.26298(4) 0.0206(3) Uani 1 1 d . . . . .
P1 P 0.10623(8) 0.93394(8) 0.34631(4) 0.0152(2) Uani 1 1 d . . . . .
P2 P 0.14248(8) 0.29760(8) 0.13807(4) 0.0154(2) Uani 1 1 d . . . . .
P3 P 0.61269(8) 0.44809(8) 0.35570(4) 0.0156(2) Uani 1 1 d . . . . .
P4 P 0.64584(8) 0.81736(8) 0.15935(4) 0.0137(2) Uani 1 1 d . . . . .
P5 P 0.08235(9) 0.70796(10) 0.06963(4) 0.0276(3) Uani 1 1 d . . . . .
P6 P 0.55757(9) 0.22655(11) 0.06920(5) 0.0323(3) Uani 1 1 d . . . . .
P7 P 0.68366(9) 0.05314(9) 0.43758(4) 0.0244(3) Uani 1 1 d . . . . .
P8 P 0.17879(9) 0.50363(10) 0.41961(4) 0.0268(3) Uani 1 1 d . . . . .
Ir1 Ir 0.03027(2) 0.83173(2) 0.37682(2) 0.01429(4) Uani 1 1 d D . . . .
Ir2 Ir 0.21641(2) 0.40757(2) 0.11235(2) 0.01390(5) Uani 1 1 d D . . . .
Ir3 Ir 0.54014(2) 0.33838(2) 0.38192(2) 0.01443(4) Uani 1 1 d D . . . .
Ir4 Ir 0.71947(2) 0.92027(2) 0.12839(2) 0.01329(4) Uani 1 1 d D . . . .
H1M H -0.059(2) 0.837(4) 0.3469(19) 0.059(19) Uiso 1 1 d D . . . .
H2M H 0.299(2) 0.382(3) 0.1365(17) 0.037(15) Uiso 1 1 d D . . . .
H3M H 0.454(2) 0.360(4) 0.3588(18) 0.047(17) Uiso 1 1 d D . . . .
H4M H 0.798(3) 0.899(4) 0.1597(18) 0.061(19) 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
C101 C106 1.389(7) . ?
C101 C102 1.402(7) . ?
C101 P1 1.818(5) . ?
C102 C103 1.384(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.395(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.378(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.405(7) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C112 1.398(6) . ?
C107 C108 1.402(6) . ?
C107 P1 1.812(5) . ?
C108 C109 1.383(7) . ?
C108 H108 0.9500 . ?
C109 C110 1.390(7) . ?
C109 H109 0.9500 . ?
C110 C111 1.380(7) . ?
C110 H110 0.9500 . ?
C111 C112 1.385(7) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C118 1.397(6) . ?
C113 C114 1.410(6) . ?
C113 N1 1.455(6) . ?
C114 C115 1.383(6) . ?
C114 Ir1 2.075(4) . ?
C115 C116 1.405(6) . ?
C115 H115 0.9500 . ?
C116 C117 1.390(7) . ?
C116 C119 1.505(7) . ?
C117 C118 1.379(7) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C120 C121 1.390(7) . ?
C120 C127 1.508(6) . ?
C120 Ir1 2.306(5) . ?
C120 H120 1.0000 . ?
C121 C122 1.518(6) . ?
C121 Ir1 2.291(5) . ?
C121 H121 1.0000 . ?
C122 C123 1.539(7) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 C124 1.527(6) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C124 C125 1.380(6) . ?
C124 Ir1 2.282(4) . ?
C124 H124 1.0000 . ?
C125 C126 1.518(7) . ?
C125 Ir1 2.323(4) . ?
C125 H125 1.0000 . ?
C126 C127 1.545(7) . ?
C126 H12E 0.9900 . ?
C126 H12F 0.9900 . ?
C127 H12G 0.9900 . ?
C127 H12H 0.9900 . ?
C129 N128 1.141(6) . ?
C129 C130 1.463(7) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C133 Si1 1.872(5) . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C131 Si1 1.864(5) . ?
C131 H13J 0.9800 . ?
C131 H13K 0.9800 . ?
C131 H13L 0.9800 . ?
C132 Si1 1.856(5) . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C201 C202 1.396(6) . ?
C201 C206 1.401(6) . ?
C201 P2 1.830(5) . ?
C202 C203 1.406(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.382(8) . ?
C203 H203 0.9500 . ?
C204 C205 1.378(7) . ?
C204 H204 0.9500 . ?
C205 C206 1.392(7) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 C208 1.396(6) . ?
C207 C212 1.407(6) . ?
C207 P2 1.821(4) . ?
C208 C209 1.394(6) . ?
C208 H208 0.9500 . ?
C209 C210 1.388(7) . ?
C209 H209 0.9500 . ?
C210 C211 1.385(7) . ?
C210 H210 0.9500 . ?
C211 C212 1.383(7) . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
C213 C218 1.399(6) . ?
C213 C214 1.406(6) . ?
C213 N2 1.454(6) . ?
C214 C215 1.404(6) . ?
C214 Ir2 2.063(4) . ?
C215 C216 1.400(6) . ?
C215 H215 0.9500 . ?
C216 C217 1.390(7) . ?
C216 C219 1.507(6) . ?
C217 C218 1.382(7) . ?
C217 H217 0.9500 . ?
C218 H218 0.9500 . ?
C219 H21A 0.9800 . ?
C219 H21B 0.9800 . ?
C219 H21C 0.9800 . ?
C220 C221 1.381(7) . ?
C220 C227 1.528(6) . ?
C220 Ir2 2.299(5) . ?
C220 H220 1.0000 . ?
C221 C222 1.515(6) . ?
C221 Ir2 2.287(5) . ?
C221 H221 1.0000 . ?
C222 C223 1.519(6) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C223 C224 1.532(7) . ?
C223 H22C 0.9900 . ?
C223 H22D 0.9900 . ?
C224 C225 1.390(7) . ?
C224 Ir2 2.297(4) . ?
C224 H224 1.0000 . ?
C225 C226 1.513(7) . ?
C225 Ir2 2.308(4) . ?
C225 H225 1.0000 . ?
C226 C227 1.514(7) . ?
C226 H22E 0.9900 . ?
C226 H22F 0.9900 . ?
C227 H22G 0.9900 . ?
C227 H22H 0.9900 . ?
C229 N228 1.137(6) . ?
C229 C230 1.464(7) . ?
C230 H23J 0.9800 . ?
C230 H23K 0.9800 . ?
C230 H23L 0.9800 . ?
C231 Si2 1.865(5) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C232 Si2 1.891(5) . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C233 Si2 1.871(5) . ?
C233 H23G 0.9800 . ?
C233 H23H 0.9800 . ?
C233 H23I 0.9800 . ?
C301 C306 1.385(6) . ?
C301 C302 1.407(7) . ?
C301 P3 1.827(5) . ?
C302 C303 1.390(7) . ?
C302 H302 0.9500 . ?
C303 C304 1.391(8) . ?
C303 H303 0.9500 . ?
C304 C305 1.384(7) . ?
C304 H304 0.9500 . ?
C305 C306 1.394(6) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C307 C308 1.400(6) . ?
C307 C312 1.407(6) . ?
C307 P3 1.820(5) . ?
C308 C309 1.393(6) . ?
C308 H308 0.9500 . ?
C309 C310 1.374(7) . ?
C309 H309 0.9500 . ?
C310 C311 1.394(7) . ?
C310 H310 0.9500 . ?
C311 C312 1.379(6) . ?
C311 H311 0.9500 . ?
C312 H312 0.9500 . ?
C313 C318 1.394(6) . ?
C313 C314 1.398(6) . ?
C313 N3 1.456(6) . ?
C314 C315 1.406(6) . ?
C314 Ir3 2.078(4) . ?
C315 C316 1.390(6) . ?
C315 H315 0.9500 . ?
C316 C317 1.389(7) . ?
C316 C319 1.510(6) . ?
C317 C318 1.388(7) . ?
C317 H317 0.9500 . ?
C318 H318 0.9500 . ?
C319 H31A 0.9800 . ?
C319 H31B 0.9800 . ?
C319 H31C 0.9800 . ?
C320 C321 1.375(6) . ?
C320 C327 1.517(6) . ?
C320 Ir3 2.312(5) . ?
C320 H320 1.0000 . ?
C321 C322 1.515(6) . ?
C321 Ir3 2.285(5) . ?
C321 H321 1.0000 . ?
C322 C323 1.545(6) . ?
C322 H32A 0.9900 . ?
C322 H32B 0.9900 . ?
C323 C324 1.526(7) . ?
C323 H32C 0.9900 . ?
C323 H32D 0.9900 . ?
C324 C325 1.380(6) . ?
C324 Ir3 2.306(4) . ?
C324 H324 1.0000 . ?
C325 C326 1.512(7) . ?
C325 Ir3 2.293(4) . ?
C325 H325 1.0000 . ?
C326 C327 1.535(7) . ?
C326 H32E 0.9900 . ?
C326 H32F 0.9900 . ?
C327 H32G 0.9900 . ?
C327 H32H 0.9900 . ?
C329 N328 1.143(6) . ?
C329 C330 1.455(6) . ?
C330 H33J 0.9800 . ?
C330 H33K 0.9800 . ?
C330 H33L 0.9800 . ?
C331 Si3 1.863(5) . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C332 Si3 1.858(5) . ?
C332 H33D 0.9800 . ?
C332 H33E 0.9800 . ?
C332 H33F 0.9800 . ?
C333 Si3 1.877(5) . ?
C333 H33G 0.9800 . ?
C333 H33H 0.9800 . ?
C333 H33I 0.9800 . ?
C401 C406 1.389(6) . ?
C401 C402 1.403(6) . ?
C401 P4 1.805(5) . ?
C402 C403 1.384(6) . ?
C402 H402 0.9500 . ?
C403 C404 1.382(7) . ?
C403 H403 0.9500 . ?
C404 C405 1.390(7) . ?
C404 H404 0.9500 . ?
C405 C406 1.394(7) . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
C407 C412 1.393(7) . ?
C407 C408 1.396(6) . ?
C407 P4 1.833(5) . ?
C408 C409 1.390(7) . ?
C408 H408 0.9500 . ?
C409 C410 1.395(8) . ?
C409 H409 0.9500 . ?
C410 C411 1.390(8) . ?
C410 H410 0.9500 . ?
C411 C412 1.385(7) . ?
C411 H411 0.9500 . ?
C412 H412 0.9500 . ?
C413 C418 1.396(6) . ?
C413 C414 1.412(6) . ?
C413 N4 1.452(5) . ?
C414 C415 1.399(6) . ?
C414 Ir4 2.083(4) . ?
C415 C416 1.395(6) . ?
C415 H415 0.9500 . ?
C416 C417 1.382(6) . ?
C416 C419 1.513(6) . ?
C417 C418 1.382(6) . ?
C417 H417 0.9500 . ?
C418 H418 0.9500 . ?
C419 H41A 0.9800 . ?
C419 H41B 0.9800 . ?
C419 H41C 0.9800 . ?
C420 C421 1.381(7) . ?
C420 C427 1.526(6) . ?
C420 Ir4 2.301(5) . ?
C420 H420 1.0000 . ?
C421 C422 1.512(7) . ?
C421 Ir4 2.290(5) . ?
C421 H421 1.0000 . ?
C422 C423 1.541(7) . ?
C422 H42A 0.9900 . ?
C422 H42B 0.9900 . ?
C423 C424 1.512(6) . ?
C423 H42C 0.9900 . ?
C423 H42D 0.9900 . ?
C424 C425 1.371(7) . ?
C424 Ir4 2.280(4) . ?
C424 H424 1.0000 . ?
C425 C426 1.520(6) . ?
C425 Ir4 2.312(4) . ?
C425 H425 1.0000 . ?
C426 C427 1.538(7) . ?
C426 H42E 0.9900 . ?
C426 H42F 0.9900 . ?
C427 H42G 0.9900 . ?
C427 H42H 0.9900 . ?
C429 N428 1.136(6) . ?
C429 C430 1.455(7) . ?
C430 H43J 0.9800 . ?
C430 H43K 0.9800 . ?
C430 H43L 0.9800 . ?
C431 Si4 1.865(5) . ?
C431 H43A 0.9800 . ?
C431 H43B 0.9800 . ?
C431 H43C 0.9800 . ?
C432 Si4 1.869(5) . ?
C432 H43D 0.9800 . ?
C432 H43E 0.9800 . ?
C432 H43F 0.9800 . ?
C433 Si4 1.865(5) . ?
C433 H43G 0.9800 . ?
C433 H43H 0.9800 . ?
C433 H43I 0.9800 . ?
N1 P1 1.681(4) . ?
N1 Si1 1.796(4) . ?
N2 P2 1.683(4) . ?
N2 Si2 1.786(4) . ?
N3 P3 1.686(4) . ?
N3 Si3 1.790(4) . ?
N4 P4 1.680(3) . ?
N4 Si4 1.793(4) . ?
N128 Ir1 2.127(4) . ?
N228 Ir2 2.135(4) . ?
N328 Ir3 2.139(4) . ?
N428 Ir4 2.134(4) . ?
F73 P7 1.609(3) . ?
F76 P7 1.592(3) . ?
F83 P8 1.573(4) . ?
F72 P7 1.583(4) . ?
F71 P7 1.590(3) . ?
F64 P6 1.605(3) . ?
F65 P6 1.582(3) . ?
F75 P7 1.602(3) . ?
F63 P6 1.563(4) . ?
F74 P7 1.599(4) . ?
F56 P5 1.593(3) . ?
F52 P5 1.600(3) . ?
F53 P5 1.604(4) . ?
F51 P5 1.602(3) . ?
F54 P5 1.594(3) . ?
F55 P5 1.565(4) . ?
F66 P6 1.575(5) . ?
F86 P8 1.595(3) . ?
F84 P8 1.571(4) . ?
F85 P8 1.597(4) . ?
F81 P8 1.600(3) . ?
F82 P8 1.593(4) . ?
F62 P6 1.594(3) . ?
F61 P6 1.575(5) . ?
P1 Ir1 2.2640(14) . ?
P2 Ir2 2.2661(13) . ?
P3 Ir3 2.2637(14) . ?
P4 Ir4 2.2675(13) . ?
Ir1 H1M 1.596(10) . ?
Ir2 H2M 1.586(10) . ?
Ir3 H3M 1.585(10) . ?
Ir4 H4M 1.603(10) . ?

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
C106 C101 C102 119.0(5) . . ?
C106 C101 P1 124.8(4) . . ?
C102 C101 P1 116.3(4) . . ?
C103 C102 C101 121.1(5) . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
C102 C103 C104 119.6(5) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C105 C104 C103 119.8(5) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C104 C105 C106 120.8(5) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C101 C106 C105 119.7(5) . . ?
C101 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
C112 C107 C108 117.8(4) . . ?
C112 C107 P1 120.6(3) . . ?
C108 C107 P1 120.6(3) . . ?
C109 C108 C107 121.3(4) . . ?
C109 C108 H108 119.3 . . ?
C107 C108 H108 119.3 . . ?
C108 C109 C110 119.5(4) . . ?
C108 C109 H109 120.3 . . ?
C110 C109 H109 120.3 . . ?
C111 C110 C109 120.3(5) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C110 C111 C112 120.0(5) . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 C107 121.1(4) . . ?
C111 C112 H112 119.5 . . ?
C107 C112 H112 119.5 . . ?
C118 C113 C114 120.5(4) . . ?
C118 C113 N1 120.1(4) . . ?
C114 C113 N1 119.3(4) . . ?
C115 C114 C113 116.3(4) . . ?
C115 C114 Ir1 124.4(3) . . ?
C113 C114 Ir1 119.3(3) . . ?
C114 C115 C116 124.6(4) . . ?
C114 C115 H115 117.7 . . ?
C116 C115 H115 117.7 . . ?
C117 C116 C115 116.7(4) . . ?
C117 C116 C119 120.9(4) . . ?
C115 C116 C119 122.4(4) . . ?
C118 C117 C116 121.0(4) . . ?
C118 C117 H117 119.5 . . ?
C116 C117 H117 119.5 . . ?
C117 C118 C113 120.7(4) . . ?
C117 C118 H118 119.7 . . ?
C113 C118 H118 119.7 . . ?
C116 C119 H11A 109.5 . . ?
C116 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
C116 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C121 C120 C127 126.0(4) . . ?
C121 C120 Ir1 71.8(3) . . ?
C127 C120 Ir1 110.3(3) . . ?
C121 C120 H120 113.6 . . ?
C127 C120 H120 113.6 . . ?
Ir1 C120 H120 113.6 . . ?
C120 C121 C122 123.6(4) . . ?
C120 C121 Ir1 73.0(3) . . ?
C122 C121 Ir1 111.8(3) . . ?
C120 C121 H121 113.9 . . ?
C122 C121 H121 113.9 . . ?
Ir1 C121 H121 113.9 . . ?
C121 C122 C123 115.1(4) . . ?
C121 C122 H12A 108.5 . . ?
C123 C122 H12A 108.5 . . ?
C121 C122 H12B 108.5 . . ?
C123 C122 H12B 108.5 . . ?
H12A C122 H12B 107.5 . . ?
C124 C123 C122 114.6(4) . . ?
C124 C123 H12C 108.6 . . ?
C122 C123 H12C 108.6 . . ?
C124 C123 H12D 108.6 . . ?
C122 C123 H12D 108.6 . . ?
H12C C123 H12D 107.6 . . ?
C125 C124 C123 124.6(5) . . ?
C125 C124 Ir1 74.2(3) . . ?
C123 C124 Ir1 108.2(3) . . ?
C125 C124 H124 114.2 . . ?
C123 C124 H124 114.2 . . ?
Ir1 C124 H124 114.2 . . ?
C124 C125 C126 123.6(4) . . ?
C124 C125 Ir1 71.0(2) . . ?
C126 C125 Ir1 113.5(3) . . ?
C124 C125 H125 113.8 . . ?
C126 C125 H125 113.8 . . ?
Ir1 C125 H125 113.8 . . ?
C125 C126 C127 113.5(4) . . ?
C125 C126 H12E 108.9 . . ?
C127 C126 H12E 108.9 . . ?
C125 C126 H12F 108.9 . . ?
C127 C126 H12F 108.9 . . ?
H12E C126 H12F 107.7 . . ?
C120 C127 C126 114.3(4) . . ?
C120 C127 H12G 108.7 . . ?
C126 C127 H12G 108.7 . . ?
C120 C127 H12H 108.7 . . ?
C126 C127 H12H 108.7 . . ?
H12G C127 H12H 107.6 . . ?
N128 C129 C130 179.6(5) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
Si1 C133 H13D 109.5 . . ?
Si1 C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
Si1 C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
Si1 C131 H13J 109.5 . . ?
Si1 C131 H13K 109.5 . . ?
H13J C131 H13K 109.5 . . ?
Si1 C131 H13L 109.5 . . ?
H13J C131 H13L 109.5 . . ?
H13K C131 H13L 109.5 . . ?
Si1 C132 H13G 109.5 . . ?
Si1 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
Si1 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C202 C201 C206 118.4(4) . . ?
C202 C201 P2 117.9(4) . . ?
C206 C201 P2 123.6(4) . . ?
C201 C202 C203 120.5(5) . . ?
C201 C202 H202 119.7 . . ?
C203 C202 H202 119.7 . . ?
C204 C203 C202 119.7(5) . . ?
C204 C203 H203 120.1 . . ?
C202 C203 H203 120.1 . . ?
C205 C204 C203 120.5(5) . . ?
C205 C204 H204 119.8 . . ?
C203 C204 H204 119.8 . . ?
C204 C205 C206 120.0(5) . . ?
C204 C205 H205 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 C201 120.8(5) . . ?
C205 C206 H206 119.6 . . ?
C201 C206 H206 119.6 . . ?
C208 C207 C212 118.5(4) . . ?
C208 C207 P2 121.2(3) . . ?
C212 C207 P2 119.8(3) . . ?
C209 C208 C207 120.2(4) . . ?
C209 C208 H208 119.9 . . ?
C207 C208 H208 119.9 . . ?
C210 C209 C208 120.3(4) . . ?
C210 C209 H209 119.9 . . ?
C208 C209 H209 119.9 . . ?
C211 C210 C209 120.1(4) . . ?
C211 C210 H210 119.9 . . ?
C209 C210 H210 119.9 . . ?
C212 C211 C210 119.9(4) . . ?
C212 C211 H211 120.1 . . ?
C210 C211 H211 120.1 . . ?
C211 C212 C207 120.9(4) . . ?
C211 C212 H212 119.5 . . ?
C207 C212 H212 119.5 . . ?
C218 C213 C214 120.4(4) . . ?
C218 C213 N2 120.0(4) . . ?
C214 C213 N2 119.6(4) . . ?
C215 C214 C213 117.1(4) . . ?
C215 C214 Ir2 123.9(3) . . ?
C213 C214 Ir2 119.0(3) . . ?
C216 C215 C214 122.9(5) . . ?
C216 C215 H215 118.5 . . ?
C214 C215 H215 118.5 . . ?
C217 C216 C215 118.1(4) . . ?
C217 C216 C219 120.7(4) . . ?
C215 C216 C219 121.3(4) . . ?
C218 C217 C216 120.7(4) . . ?
C218 C217 H217 119.6 . . ?
C216 C217 H217 119.6 . . ?
C217 C218 C213 120.7(4) . . ?
C217 C218 H218 119.6 . . ?
C213 C218 H218 119.6 . . ?
C216 C219 H21A 109.5 . . ?
C216 C219 H21B 109.5 . . ?
H21A C219 H21B 109.5 . . ?
C216 C219 H21C 109.5 . . ?
H21A C219 H21C 109.5 . . ?
H21B C219 H21C 109.5 . . ?
C221 C220 C227 123.5(4) . . ?
C221 C220 Ir2 72.0(3) . . ?
C227 C220 Ir2 112.7(3) . . ?
C221 C220 H220 113.9 . . ?
C227 C220 H220 113.9 . . ?
Ir2 C220 H220 113.9 . . ?
C220 C221 C222 124.4(4) . . ?
C220 C221 Ir2 73.0(3) . . ?
C222 C221 Ir2 110.0(3) . . ?
C220 C221 H221 114.0 . . ?
C222 C221 H221 114.0 . . ?
Ir2 C221 H221 114.0 . . ?
C221 C222 C223 115.5(4) . . ?
C221 C222 H22A 108.4 . . ?
C223 C222 H22A 108.4 . . ?
C221 C222 H22B 108.4 . . ?
C223 C222 H22B 108.4 . . ?
H22A C222 H22B 107.5 . . ?
C222 C223 C224 114.6(4) . . ?
C222 C223 H22C 108.6 . . ?
C224 C223 H22C 108.6 . . ?
C222 C223 H22D 108.6 . . ?
C224 C223 H22D 108.6 . . ?
H22C C223 H22D 107.6 . . ?
C225 C224 C223 121.5(5) . . ?
C225 C224 Ir2 72.9(2) . . ?
C223 C224 Ir2 112.6(3) . . ?
C225 C224 H224 114.4 . . ?
C223 C224 H224 114.4 . . ?
Ir2 C224 H224 114.4 . . ?
C224 C225 C226 125.7(5) . . ?
C224 C225 Ir2 72.0(2) . . ?
C226 C225 Ir2 109.8(3) . . ?
C224 C225 H225 113.8 . . ?
C226 C225 H225 113.8 . . ?
Ir2 C225 H225 113.8 . . ?
C225 C226 C227 115.4(4) . . ?
C225 C226 H22E 108.4 . . ?
C227 C226 H22E 108.4 . . ?
C225 C226 H22F 108.4 . . ?
C227 C226 H22F 108.4 . . ?
H22E C226 H22F 107.5 . . ?
C226 C227 C220 115.3(4) . . ?
C226 C227 H22G 108.4 . . ?
C220 C227 H22G 108.4 . . ?
C226 C227 H22H 108.4 . . ?
C220 C227 H22H 108.4 . . ?
H22G C227 H22H 107.5 . . ?
N228 C229 C230 178.2(6) . . ?
C229 C230 H23J 109.5 . . ?
C229 C230 H23K 109.5 . . ?
H23J C230 H23K 109.5 . . ?
C229 C230 H23L 109.5 . . ?
H23J C230 H23L 109.5 . . ?
H23K C230 H23L 109.5 . . ?
Si2 C231 H23A 109.5 . . ?
Si2 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
Si2 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
Si2 C232 H23D 109.5 . . ?
Si2 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
Si2 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
Si2 C233 H23G 109.5 . . ?
Si2 C233 H23H 109.5 . . ?
H23G C233 H23H 109.5 . . ?
Si2 C233 H23I 109.5 . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
C306 C301 C302 118.8(5) . . ?
C306 C301 P3 124.0(4) . . ?
C302 C301 P3 117.1(4) . . ?
C303 C302 C301 120.0(5) . . ?
C303 C302 H302 120.0 . . ?
C301 C302 H302 120.0 . . ?
C302 C303 C304 120.4(5) . . ?
C302 C303 H303 119.8 . . ?
C304 C303 H303 119.8 . . ?
C305 C304 C303 119.9(5) . . ?
C305 C304 H304 120.1 . . ?
C303 C304 H304 120.1 . . ?
C304 C305 C306 119.9(5) . . ?
C304 C305 H305 120.1 . . ?
C306 C305 H305 120.1 . . ?
C301 C306 C305 121.0(5) . . ?
C301 C306 H306 119.5 . . ?
C305 C306 H306 119.5 . . ?
C308 C307 C312 118.0(4) . . ?
C308 C307 P3 121.1(3) . . ?
C312 C307 P3 120.2(3) . . ?
C309 C308 C307 120.4(4) . . ?
C309 C308 H308 119.8 . . ?
C307 C308 H308 119.8 . . ?
C310 C309 C308 120.8(4) . . ?
C310 C309 H309 119.6 . . ?
C308 C309 H309 119.6 . . ?
C309 C310 C311 119.4(4) . . ?
C309 C310 H310 120.3 . . ?
C311 C310 H310 120.3 . . ?
C312 C311 C310 120.4(4) . . ?
C312 C311 H311 119.8 . . ?
C310 C311 H311 119.8 . . ?
C311 C312 C307 120.9(4) . . ?
C311 C312 H312 119.6 . . ?
C307 C312 H312 119.6 . . ?
C318 C313 C314 120.7(4) . . ?
C318 C313 N3 120.2(4) . . ?
C314 C313 N3 119.0(4) . . ?
C313 C314 C315 117.0(4) . . ?
C313 C314 Ir3 119.4(3) . . ?
C315 C314 Ir3 123.6(3) . . ?
C316 C315 C314 123.3(4) . . ?
C316 C315 H315 118.4 . . ?
C314 C315 H315 118.4 . . ?
C317 C316 C315 117.8(4) . . ?
C317 C316 C319 120.3(4) . . ?
C315 C316 C319 121.9(4) . . ?
C318 C317 C316 120.8(4) . . ?
C318 C317 H317 119.6 . . ?
C316 C317 H317 119.6 . . ?
C317 C318 C313 120.3(4) . . ?
C317 C318 H318 119.8 . . ?
C313 C318 H318 119.8 . . ?
C316 C319 H31A 109.5 . . ?
C316 C319 H31B 109.5 . . ?
H31A C319 H31B 109.5 . . ?
C316 C319 H31C 109.5 . . ?
H31A C319 H31C 109.5 . . ?
H31B C319 H31C 109.5 . . ?
C321 C320 C327 124.0(4) . . ?
C321 C320 Ir3 71.5(3) . . ?
C327 C320 Ir3 112.4(3) . . ?
C321 C320 H320 113.9 . . ?
C327 C320 H320 113.9 . . ?
Ir3 C320 H320 113.9 . . ?
C320 C321 C322 124.1(4) . . ?
C320 C321 Ir3 73.7(3) . . ?
C322 C321 Ir3 110.4(3) . . ?
C320 C321 H321 113.9 . . ?
C322 C321 H321 113.9 . . ?
Ir3 C321 H321 113.9 . . ?
C321 C322 C323 114.7(4) . . ?
C321 C322 H32A 108.6 . . ?
C323 C322 H32A 108.6 . . ?
C321 C322 H32B 108.6 . . ?
C323 C322 H32B 108.6 . . ?
H32A C322 H32B 107.6 . . ?
C324 C323 C322 114.3(4) . . ?
C324 C323 H32C 108.7 . . ?
C322 C323 H32C 108.7 . . ?
C324 C323 H32D 108.7 . . ?
C322 C323 H32D 108.7 . . ?
H32C C323 H32D 107.6 . . ?
C325 C324 C323 122.1(5) . . ?
C325 C324 Ir3 72.0(2) . . ?
C323 C324 Ir3 112.9(3) . . ?
C325 C324 H324 114.3 . . ?
C323 C324 H324 114.3 . . ?
Ir3 C324 H324 114.3 . . ?
C324 C325 C326 125.7(5) . . ?
C324 C325 Ir3 73.1(2) . . ?
C326 C325 Ir3 110.3(3) . . ?
C324 C325 H325 113.5 . . ?
C326 C325 H325 113.5 . . ?
Ir3 C325 H325 113.5 . . ?
C325 C326 C327 114.3(4) . . ?
C325 C326 H32E 108.7 . . ?
C327 C326 H32E 108.7 . . ?
C325 C326 H32F 108.7 . . ?
C327 C326 H32F 108.7 . . ?
H32E C326 H32F 107.6 . . ?
C320 C327 C326 115.4(4) . . ?
C320 C327 H32G 108.4 . . ?
C326 C327 H32G 108.4 . . ?
C320 C327 H32H 108.4 . . ?
C326 C327 H32H 108.4 . . ?
H32G C327 H32H 107.5 . . ?
N328 C329 C330 178.4(5) . . ?
C329 C330 H33J 109.5 . . ?
C329 C330 H33K 109.5 . . ?
H33J C330 H33K 109.5 . . ?
C329 C330 H33L 109.5 . . ?
H33J C330 H33L 109.5 . . ?
H33K C330 H33L 109.5 . . ?
Si3 C331 H33A 109.5 . . ?
Si3 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
Si3 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
Si3 C332 H33D 109.5 . . ?
Si3 C332 H33E 109.5 . . ?
H33D C332 H33E 109.5 . . ?
Si3 C332 H33F 109.5 . . ?
H33D C332 H33F 109.5 . . ?
H33E C332 H33F 109.5 . . ?
Si3 C333 H33G 109.5 . . ?
Si3 C333 H33H 109.5 . . ?
H33G C333 H33H 109.5 . . ?
Si3 C333 H33I 109.5 . . ?
H33G C333 H33I 109.5 . . ?
H33H C333 H33I 109.5 . . ?
C406 C401 C402 119.4(4) . . ?
C406 C401 P4 120.9(3) . . ?
C402 C401 P4 118.9(3) . . ?
C403 C402 C401 120.5(5) . . ?
C403 C402 H402 119.8 . . ?
C401 C402 H402 119.8 . . ?
C404 C403 C402 119.9(5) . . ?
C404 C403 H403 120.0 . . ?
C402 C403 H403 120.0 . . ?
C403 C404 C405 120.2(5) . . ?
C403 C404 H404 119.9 . . ?
C405 C404 H404 119.9 . . ?
C404 C405 C406 120.2(5) . . ?
C404 C405 H405 119.9 . . ?
C406 C405 H405 119.9 . . ?
C401 C406 C405 119.9(4) . . ?
C401 C406 H406 120.1 . . ?
C405 C406 H406 120.1 . . ?
C412 C407 C408 119.3(5) . . ?
C412 C407 P4 116.2(4) . . ?
C408 C407 P4 124.5(4) . . ?
C409 C408 C407 119.6(5) . . ?
C409 C408 H408 120.2 . . ?
C407 C408 H408 120.2 . . ?
C408 C409 C410 120.0(5) . . ?
C408 C409 H409 120.0 . . ?
C410 C409 H409 120.0 . . ?
C411 C410 C409 120.9(5) . . ?
C411 C410 H410 119.6 . . ?
C409 C410 H410 119.6 . . ?
C412 C411 C410 118.5(5) . . ?
C412 C411 H411 120.8 . . ?
C410 C411 H411 120.8 . . ?
C411 C412 C407 121.7(5) . . ?
C411 C412 H412 119.2 . . ?
C407 C412 H412 119.2 . . ?
C418 C413 C414 120.2(4) . . ?
C418 C413 N4 120.6(4) . . ?
C414 C413 N4 119.1(4) . . ?
C415 C414 C413 116.9(4) . . ?
C415 C414 Ir4 123.8(3) . . ?
C413 C414 Ir4 119.2(3) . . ?
C416 C415 C414 123.4(4) . . ?
C416 C415 H415 118.3 . . ?
C414 C415 H415 118.3 . . ?
C417 C416 C415 117.6(4) . . ?
C417 C416 C419 121.4(4) . . ?
C415 C416 C419 121.0(4) . . ?
C418 C417 C416 121.4(4) . . ?
C418 C417 H417 119.3 . . ?
C416 C417 H417 119.3 . . ?
C417 C418 C413 120.3(4) . . ?
C417 C418 H418 119.8 . . ?
C413 C418 H418 119.8 . . ?
C416 C419 H41A 109.5 . . ?
C416 C419 H41B 109.5 . . ?
H41A C419 H41B 109.5 . . ?
C416 C419 H41C 109.5 . . ?
H41A C419 H41C 109.5 . . ?
H41B C419 H41C 109.5 . . ?
C421 C420 C427 125.5(4) . . ?
C421 C420 Ir4 72.1(3) . . ?
C427 C420 Ir4 110.2(3) . . ?
C421 C420 H420 113.8 . . ?
C427 C420 H420 113.8 . . ?
Ir4 C420 H420 113.8 . . ?
C420 C421 C422 123.8(4) . . ?
C420 C421 Ir4 72.9(3) . . ?
C422 C421 Ir4 111.5(3) . . ?
C420 C421 H421 113.9 . . ?
C422 C421 H421 113.9 . . ?
Ir4 C421 H421 113.9 . . ?
C421 C422 C423 115.6(4) . . ?
C421 C422 H42A 108.4 . . ?
C423 C422 H42A 108.4 . . ?
C421 C422 H42B 108.4 . . ?
C423 C422 H42B 108.4 . . ?
H42A C422 H42B 107.4 . . ?
C424 C423 C422 114.3(4) . . ?
C424 C423 H42C 108.7 . . ?
C422 C423 H42C 108.7 . . ?
C424 C423 H42D 108.7 . . ?
C422 C423 H42D 108.7 . . ?
H42C C423 H42D 107.6 . . ?
C425 C424 C423 125.4(5) . . ?
C425 C424 Ir4 73.9(3) . . ?
C423 C424 Ir4 108.6(3) . . ?
C425 C424 H424 113.8 . . ?
C423 C424 H424 113.8 . . ?
Ir4 C424 H424 113.8 . . ?
C424 C425 C426 123.0(4) . . ?
C424 C425 Ir4 71.4(2) . . ?
C426 C425 Ir4 113.1(3) . . ?
C424 C425 H425 114.1 . . ?
C426 C425 H425 114.1 . . ?
Ir4 C425 H425 114.1 . . ?
C425 C426 C427 114.5(4) . . ?
C425 C426 H42E 108.6 . . ?
C427 C426 H42E 108.6 . . ?
C425 C426 H42F 108.6 . . ?
C427 C426 H42F 108.6 . . ?
H42E C426 H42F 107.6 . . ?
C420 C427 C426 113.8(4) . . ?
C420 C427 H42G 108.8 . . ?
C426 C427 H42G 108.8 . . ?
C420 C427 H42H 108.8 . . ?
C426 C427 H42H 108.8 . . ?
H42G C427 H42H 107.7 . . ?
N428 C429 C430 179.5(6) . . ?
C429 C430 H43J 109.5 . . ?
C429 C430 H43K 109.5 . . ?
H43J C430 H43K 109.5 . . ?
C429 C430 H43L 109.5 . . ?
H43J C430 H43L 109.5 . . ?
H43K C430 H43L 109.5 . . ?
Si4 C431 H43A 109.5 . . ?
Si4 C431 H43B 109.5 . . ?
H43A C431 H43B 109.5 . . ?
Si4 C431 H43C 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
Si4 C432 H43D 109.5 . . ?
Si4 C432 H43E 109.5 . . ?
H43D C432 H43E 109.5 . . ?
Si4 C432 H43F 109.5 . . ?
H43D C432 H43F 109.5 . . ?
H43E C432 H43F 109.5 . . ?
Si4 C433 H43G 109.5 . . ?
Si4 C433 H43H 109.5 . . ?
H43G C433 H43H 109.5 . . ?
Si4 C433 H43I 109.5 . . ?
H43G C433 H43I 109.5 . . ?
H43H C433 H43I 109.5 . . ?
C113 N1 P1 113.2(3) . . ?
C113 N1 Si1 121.2(3) . . ?
P1 N1 Si1 125.5(2) . . ?
C213 N2 P2 112.0(3) . . ?
C213 N2 Si2 120.8(3) . . ?
P2 N2 Si2 126.9(2) . . ?
C313 N3 P3 112.7(3) . . ?
C313 N3 Si3 120.5(3) . . ?
P3 N3 Si3 126.5(2) . . ?
C413 N4 P4 113.6(3) . . ?
C413 N4 Si4 121.2(3) . . ?
P4 N4 Si4 125.1(2) . . ?
C129 N128 Ir1 175.2(4) . . ?
C229 N228 Ir2 173.9(4) . . ?
C329 N328 Ir3 174.1(4) . . ?
C429 N428 Ir4 176.3(4) . . ?
N1 Si1 C132 111.4(2) . . ?
N1 Si1 C131 108.2(2) . . ?
C132 Si1 C131 112.4(2) . . ?
N1 Si1 C133 110.0(2) . . ?
C132 Si1 C133 105.2(3) . . ?
C131 Si1 C133 109.6(2) . . ?
N2 Si2 C231 111.1(2) . . ?
N2 Si2 C233 107.4(2) . . ?
C231 Si2 C233 109.9(2) . . ?
N2 Si2 C232 110.6(2) . . ?
C231 Si2 C232 104.8(2) . . ?
C233 Si2 C232 113.2(2) . . ?
N3 Si3 C332 110.6(2) . . ?
N3 Si3 C331 108.1(2) . . ?
C332 Si3 C331 109.7(3) . . ?
N3 Si3 C333 110.2(2) . . ?
C332 Si3 C333 106.1(2) . . ?
C331 Si3 C333 112.1(2) . . ?
N4 Si4 C431 110.16(19) . . ?
N4 Si4 C433 107.9(2) . . ?
C431 Si4 C433 110.8(2) . . ?
N4 Si4 C432 111.1(2) . . ?
C431 Si4 C432 105.1(2) . . ?
C433 Si4 C432 111.8(2) . . ?
N1 P1 C107 108.4(2) . . ?
N1 P1 C101 106.3(2) . . ?
C107 P1 C101 107.8(2) . . ?
N1 P1 Ir1 106.74(15) . . ?
C107 P1 Ir1 111.84(15) . . ?
C101 P1 Ir1 115.40(16) . . ?
N2 P2 C207 107.8(2) . . ?
N2 P2 C201 106.1(2) . . ?
C207 P2 C201 106.0(2) . . ?
N2 P2 Ir2 106.04(14) . . ?
C207 P2 Ir2 113.62(16) . . ?
C201 P2 Ir2 116.84(15) . . ?
N3 P3 C307 108.0(2) . . ?
N3 P3 C301 106.7(2) . . ?
C307 P3 C301 105.9(2) . . ?
N3 P3 Ir3 106.07(14) . . ?
C307 P3 Ir3 113.33(15) . . ?
C301 P3 Ir3 116.42(15) . . ?
N4 P4 C401 108.83(19) . . ?
N4 P4 C407 106.6(2) . . ?
C401 P4 C407 108.0(2) . . ?
N4 P4 Ir4 106.61(14) . . ?
C401 P4 Ir4 111.31(16) . . ?
C407 P4 Ir4 115.18(15) . . ?
F55 P5 F56 89.1(2) . . ?
F55 P5 F54 92.4(2) . . ?
F56 P5 F54 89.77(17) . . ?
F55 P5 F52 90.7(2) . . ?
F56 P5 F52 89.77(17) . . ?
F54 P5 F52 176.8(2) . . ?
F55 P5 F51 89.9(2) . . ?
F56 P5 F51 179.0(2) . . ?
F54 P5 F51 90.58(18) . . ?
F52 P5 F51 89.94(18) . . ?
F55 P5 F53 178.3(2) . . ?
F56 P5 F53 90.8(2) . . ?
F54 P5 F53 89.2(2) . . ?
F52 P5 F53 87.6(2) . . ?
F51 P5 F53 90.2(2) . . ?
F63 P6 F66 92.8(3) . . ?
F63 P6 F61 89.1(4) . . ?
F66 P6 F61 178.1(3) . . ?
F63 P6 F65 176.5(3) . . ?
F66 P6 F65 90.4(3) . . ?
F61 P6 F65 87.8(3) . . ?
F63 P6 F62 90.2(2) . . ?
F66 P6 F62 91.1(2) . . ?
F61 P6 F62 89.3(3) . . ?
F65 P6 F62 91.27(18) . . ?
F63 P6 F64 89.90(19) . . ?
F66 P6 F64 89.4(2) . . ?
F61 P6 F64 90.3(2) . . ?
F65 P6 F64 88.60(18) . . ?
F62 P6 F64 179.5(3) . . ?
F72 P7 F71 90.2(2) . . ?
F72 P7 F76 90.9(2) . . ?
F71 P7 F76 178.8(2) . . ?
F72 P7 F74 179.6(2) . . ?
F71 P7 F74 89.6(2) . . ?
F76 P7 F74 89.3(2) . . ?
F72 P7 F75 90.02(19) . . ?
F71 P7 F75 90.15(17) . . ?
F76 P7 F75 90.38(18) . . ?
F74 P7 F75 90.33(19) . . ?
F72 P7 F73 90.19(18) . . ?
F71 P7 F73 89.87(16) . . ?
F76 P7 F73 89.59(17) . . ?
F74 P7 F73 89.47(17) . . ?
F75 P7 F73 179.79(19) . . ?
F84 P8 F83 91.8(3) . . ?
F84 P8 F82 178.0(3) . . ?
F83 P8 F82 90.1(3) . . ?
F84 P8 F86 90.66(19) . . ?
F83 P8 F86 90.03(19) . . ?
F82 P8 F86 88.82(18) . . ?
F84 P8 F85 88.7(3) . . ?
F83 P8 F85 179.3(2) . . ?
F82 P8 F85 89.4(3) . . ?
F86 P8 F85 89.37(19) . . ?
F84 P8 F81 89.58(19) . . ?
F83 P8 F81 89.72(19) . . ?
F82 P8 F81 90.94(19) . . ?
F86 P8 F81 179.66(19) . . ?
F85 P8 F81 90.9(2) . . ?
C114 Ir1 N128 88.30(16) . . ?
C114 Ir1 P1 81.14(14) . . ?
N128 Ir1 P1 90.75(11) . . ?
C114 Ir1 C124 155.32(17) . . ?
N128 Ir1 C124 116.10(15) . . ?
P1 Ir1 C124 94.20(13) . . ?
C114 Ir1 C121 95.02(17) . . ?
N128 Ir1 C121 113.87(17) . . ?
P1 Ir1 C121 155.05(13) . . ?
C124 Ir1 C121 78.99(17) . . ?
C114 Ir1 C120 96.71(18) . . ?
N128 Ir1 C120 78.76(16) . . ?
P1 Ir1 C120 169.37(13) . . ?
C124 Ir1 C120 91.97(17) . . ?
C121 Ir1 C120 35.19(17) . . ?
C114 Ir1 C125 169.49(17) . . ?
N128 Ir1 C125 82.23(15) . . ?
P1 Ir1 C125 103.44(13) . . ?
C124 Ir1 C125 34.85(16) . . ?
C121 Ir1 C125 84.73(16) . . ?
C120 Ir1 C125 77.04(17) . . ?
C114 Ir1 H1M 80(2) . . ?
N128 Ir1 H1M 168(2) . . ?
P1 Ir1 H1M 87(2) . . ?
C124 Ir1 H1M 76(2) . . ?
C121 Ir1 H1M 68(2) . . ?
C120 Ir1 H1M 103(2) . . ?
C125 Ir1 H1M 110(2) . . ?
C214 Ir2 N228 88.43(16) . . ?
C214 Ir2 P2 80.66(14) . . ?
N228 Ir2 P2 91.21(11) . . ?
C214 Ir2 C221 91.61(17) . . ?
N228 Ir2 C221 113.97(17) . . ?
P2 Ir2 C221 153.56(13) . . ?
C214 Ir2 C224 155.39(18) . . ?
N228 Ir2 C224 116.17(16) . . ?
P2 Ir2 C224 98.53(13) . . ?
C221 Ir2 C224 78.17(16) . . ?
C214 Ir2 C220 99.01(18) . . ?
N228 Ir2 C220 79.90(16) . . ?
P2 Ir2 C220 171.11(13) . . ?
C221 Ir2 C220 35.04(17) . . ?
C224 Ir2 C220 85.48(18) . . ?
C214 Ir2 C225 169.36(17) . . ?
N228 Ir2 C225 81.05(15) . . ?
P2 Ir2 C225 101.00(13) . . ?
C221 Ir2 C225 91.24(16) . . ?
C224 Ir2 C225 35.13(16) . . ?
C220 Ir2 C225 77.70(17) . . ?
C214 Ir2 H2M 81.0(18) . . ?
N228 Ir2 H2M 166.8(18) . . ?
P2 Ir2 H2M 79.3(19) . . ?
C221 Ir2 H2M 74.5(19) . . ?
C224 Ir2 H2M 74.7(18) . . ?
C220 Ir2 H2M 109.5(19) . . ?
C225 Ir2 H2M 109.6(18) . . ?
C314 Ir3 N328 89.71(16) . . ?
C314 Ir3 P3 80.55(14) . . ?
N328 Ir3 P3 90.78(11) . . ?
C314 Ir3 C321 91.26(17) . . ?
N328 Ir3 C321 114.14(16) . . ?
P3 Ir3 C321 153.84(13) . . ?
C314 Ir3 C325 169.94(17) . . ?
N328 Ir3 C325 80.35(15) . . ?
P3 Ir3 C325 100.99(13) . . ?
C321 Ir3 C325 91.40(16) . . ?
C314 Ir3 C324 155.01(17) . . ?
N328 Ir3 C324 115.27(15) . . ?
P3 Ir3 C324 99.09(14) . . ?
C321 Ir3 C324 78.08(17) . . ?
C325 Ir3 C324 34.92(16) . . ?
C314 Ir3 C320 99.21(18) . . ?
N328 Ir3 C320 80.25(16) . . ?
P3 Ir3 C320 171.03(12) . . ?
C321 Ir3 C320 34.81(16) . . ?
C325 Ir3 C320 77.70(17) . . ?
C324 Ir3 C320 84.94(17) . . ?
C314 Ir3 H3M 82.1(19) . . ?
N328 Ir3 H3M 170(2) . . ?
P3 Ir3 H3M 82(2) . . ?
C321 Ir3 H3M 72(2) . . ?
C325 Ir3 H3M 107.9(19) . . ?
C324 Ir3 H3M 73.1(19) . . ?
C320 Ir3 H3M 107(2) . . ?
C414 Ir4 N428 89.94(15) . . ?
C414 Ir4 P4 81.03(13) . . ?
N428 Ir4 P4 90.75(11) . . ?
C414 Ir4 C424 154.49(17) . . ?
N428 Ir4 C424 115.36(15) . . ?
P4 Ir4 C424 94.71(13) . . ?
C414 Ir4 C421 94.33(17) . . ?
N428 Ir4 C421 113.81(17) . . ?
P4 Ir4 C421 155.09(13) . . ?
C424 Ir4 C421 78.95(17) . . ?
C414 Ir4 C420 96.41(17) . . ?
N428 Ir4 C420 78.84(17) . . ?
P4 Ir4 C420 169.31(14) . . ?
C424 Ir4 C420 91.97(18) . . ?
C421 Ir4 C420 35.02(17) . . ?
C414 Ir4 C425 170.32(17) . . ?
N428 Ir4 C425 81.51(16) . . ?
P4 Ir4 C425 103.48(12) . . ?
C424 Ir4 C425 34.72(16) . . ?
C421 Ir4 C425 85.08(16) . . ?
C420 Ir4 C425 77.57(16) . . ?
C414 Ir4 H4M 81(2) . . ?
N428 Ir4 H4M 164(2) . . ?
P4 Ir4 H4M 76(2) . . ?
C424 Ir4 H4M 74(2) . . ?
C421 Ir4 H4M 79(2) . . ?
C420 Ir4 H4M 114(2) . . ?
C425 Ir4 H4M 109(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C106 C101 C102 C103 0.9(8) . . . . ?
P1 C101 C102 C103 -178.5(4) . . . . ?
C101 C102 C103 C104 -1.8(8) . . . . ?
C102 C103 C104 C105 1.9(8) . . . . ?
C103 C104 C105 C106 -1.1(8) . . . . ?
C102 C101 C106 C105 -0.2(7) . . . . ?
P1 C101 C106 C105 179.2(4) . . . . ?
C104 C105 C106 C101 0.3(8) . . . . ?
C112 C107 C108 C109 0.3(7) . . . . ?
P1 C107 C108 C109 169.4(4) . . . . ?
C107 C108 C109 C110 0.1(8) . . . . ?
C108 C109 C110 C111 -0.3(8) . . . . ?
C109 C110 C111 C112 0.1(8) . . . . ?
C110 C111 C112 C107 0.3(8) . . . . ?
C108 C107 C112 C111 -0.5(7) . . . . ?
P1 C107 C112 C111 -169.6(4) . . . . ?
C118 C113 C114 C115 2.5(6) . . . . ?
N1 C113 C114 C115 -177.0(4) . . . . ?
C118 C113 C114 Ir1 -177.5(3) . . . . ?
N1 C113 C114 Ir1 3.0(6) . . . . ?
C113 C114 C115 C116 1.0(7) . . . . ?
Ir1 C114 C115 C116 -179.0(4) . . . . ?
C114 C115 C116 C117 -3.3(7) . . . . ?
C114 C115 C116 C119 176.2(4) . . . . ?
C115 C116 C117 C118 2.1(7) . . . . ?
C119 C116 C117 C118 -177.4(4) . . . . ?
C116 C117 C118 C113 1.2(7) . . . . ?
C114 C113 C118 C117 -3.6(7) . . . . ?
N1 C113 C118 C117 175.9(4) . . . . ?
C127 C120 C121 C122 -3.0(8) . . . . ?
Ir1 C120 C121 C122 -105.3(5) . . . . ?
C127 C120 C121 Ir1 102.3(5) . . . . ?
C120 C121 C122 C123 90.4(6) . . . . ?
Ir1 C121 C122 C123 6.8(5) . . . . ?
C121 C122 C123 C124 -30.4(6) . . . . ?
C122 C123 C124 C125 -45.4(6) . . . . ?
C122 C123 C124 Ir1 37.6(5) . . . . ?
C123 C124 C125 C126 -4.6(7) . . . . ?
Ir1 C124 C125 C126 -106.1(4) . . . . ?
C123 C124 C125 Ir1 101.5(4) . . . . ?
C124 C125 C126 C127 93.8(5) . . . . ?
Ir1 C125 C126 C127 11.7(5) . . . . ?
C121 C120 C127 C126 -44.0(7) . . . . ?
Ir1 C120 C127 C126 37.8(5) . . . . ?
C125 C126 C127 C120 -33.3(6) . . . . ?
C206 C201 C202 C203 -2.2(7) . . . . ?
P2 C201 C202 C203 173.9(4) . . . . ?
C201 C202 C203 C204 1.2(9) . . . . ?
C202 C203 C204 C205 0.7(9) . . . . ?
C203 C204 C205 C206 -1.5(8) . . . . ?
C204 C205 C206 C201 0.5(8) . . . . ?
C202 C201 C206 C205 1.4(7) . . . . ?
P2 C201 C206 C205 -174.5(4) . . . . ?
C212 C207 C208 C209 -0.4(7) . . . . ?
P2 C207 C208 C209 -172.6(4) . . . . ?
C207 C208 C209 C210 -0.7(7) . . . . ?
C208 C209 C210 C211 1.5(8) . . . . ?
C209 C210 C211 C212 -1.2(8) . . . . ?
C210 C211 C212 C207 0.1(8) . . . . ?
C208 C207 C212 C211 0.7(7) . . . . ?
P2 C207 C212 C211 173.0(4) . . . . ?
C218 C213 C214 C215 -2.1(7) . . . . ?
N2 C213 C214 C215 176.2(4) . . . . ?
C218 C213 C214 Ir2 176.4(3) . . . . ?
N2 C213 C214 Ir2 -5.3(6) . . . . ?
C213 C214 C215 C216 0.8(7) . . . . ?
Ir2 C214 C215 C216 -177.6(3) . . . . ?
C214 C215 C216 C217 0.3(7) . . . . ?
C214 C215 C216 C219 -179.1(4) . . . . ?
C215 C216 C217 C218 -0.1(7) . . . . ?
C219 C216 C217 C218 179.3(4) . . . . ?
C216 C217 C218 C213 -1.2(7) . . . . ?
C214 C213 C218 C217 2.4(7) . . . . ?
N2 C213 C218 C217 -176.0(4) . . . . ?
C227 C220 C221 C222 -2.9(8) . . . . ?
Ir2 C220 C221 C222 102.9(5) . . . . ?
C227 C220 C221 Ir2 -105.8(5) . . . . ?
C220 C221 C222 C223 -48.3(7) . . . . ?
Ir2 C221 C222 C223 34.3(5) . . . . ?
C221 C222 C223 C224 -28.4(7) . . . . ?
C222 C223 C224 C225 90.9(6) . . . . ?
C222 C223 C224 Ir2 7.8(6) . . . . ?
C223 C224 C225 C226 -4.6(7) . . . . ?
Ir2 C224 C225 C226 101.9(4) . . . . ?
C223 C224 C225 Ir2 -106.4(4) . . . . ?
C224 C225 C226 C227 -47.6(6) . . . . ?
Ir2 C225 C226 C227 34.1(5) . . . . ?
C225 C226 C227 C220 -27.5(7) . . . . ?
C221 C220 C227 C226 89.1(6) . . . . ?
Ir2 C220 C227 C226 6.3(6) . . . . ?
C306 C301 C302 C303 1.2(7) . . . . ?
P3 C301 C302 C303 -175.3(4) . . . . ?
C301 C302 C303 C304 -0.6(8) . . . . ?
C302 C303 C304 C305 -0.8(8) . . . . ?
C303 C304 C305 C306 1.5(8) . . . . ?
C302 C301 C306 C305 -0.5(7) . . . . ?
P3 C301 C306 C305 175.8(4) . . . . ?
C304 C305 C306 C301 -0.9(7) . . . . ?
C312 C307 C308 C309 -0.7(7) . . . . ?
P3 C307 C308 C309 -171.7(4) . . . . ?
C307 C308 C309 C310 0.6(7) . . . . ?
C308 C309 C310 C311 -0.8(8) . . . . ?
C309 C310 C311 C312 1.0(8) . . . . ?
C310 C311 C312 C307 -1.1(8) . . . . ?
C308 C307 C312 C311 0.9(7) . . . . ?
P3 C307 C312 C311 172.0(4) . . . . ?
C318 C313 C314 C315 3.4(7) . . . . ?
N3 C313 C314 C315 -176.2(4) . . . . ?
C318 C313 C314 Ir3 -175.2(4) . . . . ?
N3 C313 C314 Ir3 5.2(6) . . . . ?
C313 C314 C315 C316 -2.6(7) . . . . ?
Ir3 C314 C315 C316 175.9(3) . . . . ?
C314 C315 C316 C317 0.8(7) . . . . ?
C314 C315 C316 C319 179.6(4) . . . . ?
C315 C316 C317 C318 0.1(7) . . . . ?
C319 C316 C317 C318 -178.7(4) . . . . ?
C316 C317 C318 C313 0.8(7) . . . . ?
C314 C313 C318 C317 -2.6(7) . . . . ?
N3 C313 C318 C317 177.0(4) . . . . ?
C327 C320 C321 C322 1.1(8) . . . . ?
Ir3 C320 C321 C322 -103.9(5) . . . . ?
C327 C320 C321 Ir3 105.1(5) . . . . ?
C320 C321 C322 C323 48.7(7) . . . . ?
Ir3 C321 C322 C323 -35.0(5) . . . . ?
C321 C322 C323 C324 29.2(6) . . . . ?
C322 C323 C324 C325 -90.9(5) . . . . ?
C322 C323 C324 Ir3 -8.4(6) . . . . ?
C323 C324 C325 C326 3.0(7) . . . . ?
Ir3 C324 C325 C326 -103.2(4) . . . . ?
C323 C324 C325 Ir3 106.2(4) . . . . ?
C324 C325 C326 C327 47.8(6) . . . . ?
Ir3 C325 C326 C327 -35.6(5) . . . . ?
C321 C320 C327 C326 -89.4(6) . . . . ?
Ir3 C320 C327 C326 -7.2(5) . . . . ?
C325 C326 C327 C320 28.9(6) . . . . ?
C406 C401 C402 C403 0.6(7) . . . . ?
P4 C401 C402 C403 -168.9(4) . . . . ?
C401 C402 C403 C404 -0.3(7) . . . . ?
C402 C403 C404 C405 -0.8(8) . . . . ?
C403 C404 C405 C406 1.5(8) . . . . ?
C402 C401 C406 C405 0.1(7) . . . . ?
P4 C401 C406 C405 169.4(4) . . . . ?
C404 C405 C406 C401 -1.2(8) . . . . ?
C412 C407 C408 C409 -1.5(7) . . . . ?
P4 C407 C408 C409 178.9(4) . . . . ?
C407 C408 C409 C410 1.8(8) . . . . ?
C408 C409 C410 C411 -1.0(8) . . . . ?
C409 C410 C411 C412 -0.2(8) . . . . ?
C410 C411 C412 C407 0.5(8) . . . . ?
C408 C407 C412 C411 0.4(8) . . . . ?
P4 C407 C412 C411 179.9(4) . . . . ?
C418 C413 C414 C415 -1.9(6) . . . . ?
N4 C413 C414 C415 178.4(4) . . . . ?
C418 C413 C414 Ir4 175.9(3) . . . . ?
N4 C413 C414 Ir4 -3.8(5) . . . . ?
C413 C414 C415 C416 -0.9(7) . . . . ?
Ir4 C414 C415 C416 -178.6(3) . . . . ?
C414 C415 C416 C417 2.5(7) . . . . ?
C414 C415 C416 C419 -176.6(4) . . . . ?
C415 C416 C417 C418 -1.2(7) . . . . ?
C419 C416 C417 C418 177.8(4) . . . . ?
C416 C417 C418 C413 -1.5(7) . . . . ?
C414 C413 C418 C417 3.1(7) . . . . ?
N4 C413 C418 C417 -177.2(4) . . . . ?
C427 C420 C421 C422 2.4(8) . . . . ?
Ir4 C420 C421 C422 104.8(5) . . . . ?
C427 C420 C421 Ir4 -102.4(5) . . . . ?
C420 C421 C422 C423 -89.7(6) . . . . ?
Ir4 C421 C422 C423 -6.4(5) . . . . ?
C421 C422 C423 C424 29.8(6) . . . . ?
C422 C423 C424 C425 46.0(6) . . . . ?
C422 C423 C424 Ir4 -37.1(5) . . . . ?
C423 C424 C425 C426 4.3(7) . . . . ?
Ir4 C424 C425 C426 106.0(4) . . . . ?
C423 C424 C425 Ir4 -101.6(4) . . . . ?
C424 C425 C426 C427 -93.5(5) . . . . ?
Ir4 C425 C426 C427 -11.4(5) . . . . ?
C421 C420 C427 C426 45.1(7) . . . . ?
Ir4 C420 C427 C426 -36.8(5) . . . . ?
C425 C426 C427 C420 32.4(6) . . . . ?
C118 C113 N1 P1 -177.7(3) . . . . ?
C114 C113 N1 P1 1.8(5) . . . . ?
C118 C113 N1 Si1 5.6(6) . . . . ?
C114 C113 N1 Si1 -174.9(3) . . . . ?
C218 C213 N2 P2 170.2(3) . . . . ?
C214 C213 N2 P2 -8.1(5) . . . . ?
C218 C213 N2 Si2 -4.2(6) . . . . ?
C214 C213 N2 Si2 177.4(3) . . . . ?
C318 C313 N3 P3 -172.7(4) . . . . ?
C314 C313 N3 P3 7.0(5) . . . . ?
C318 C313 N3 Si3 2.2(6) . . . . ?
C314 C313 N3 Si3 -178.1(3) . . . . ?
C418 C413 N4 P4 179.2(3) . . . . ?
C414 C413 N4 P4 -1.1(5) . . . . ?
C418 C413 N4 Si4 -3.3(6) . . . . ?
C414 C413 N4 Si4 176.4(3) . . . . ?
C113 N1 Si1 C132 -58.8(4) . . . . ?
P1 N1 Si1 C132 124.9(3) . . . . ?
C113 N1 Si1 C131 65.2(4) . . . . ?
P1 N1 Si1 C131 -111.0(3) . . . . ?
C113 N1 Si1 C133 -175.0(3) . . . . ?
P1 N1 Si1 C133 8.8(4) . . . . ?
C213 N2 Si2 C231 173.2(3) . . . . ?
P2 N2 Si2 C231 -0.3(4) . . . . ?
C213 N2 Si2 C233 -66.6(4) . . . . ?
P2 N2 Si2 C233 119.8(3) . . . . ?
C213 N2 Si2 C232 57.3(4) . . . . ?
P2 N2 Si2 C232 -116.3(3) . . . . ?
C313 N3 Si3 C332 -172.8(3) . . . . ?
P3 N3 Si3 C332 1.3(4) . . . . ?
C313 N3 Si3 C331 67.0(4) . . . . ?
P3 N3 Si3 C331 -118.9(3) . . . . ?
C313 N3 Si3 C333 -55.8(4) . . . . ?
P3 N3 Si3 C333 118.3(3) . . . . ?
C413 N4 Si4 C431 172.6(3) . . . . ?
P4 N4 Si4 C431 -10.3(3) . . . . ?
C413 N4 Si4 C433 -66.3(4) . . . . ?
P4 N4 Si4 C433 110.9(3) . . . . ?
C413 N4 Si4 C432 56.6(4) . . . . ?
P4 N4 Si4 C432 -126.2(3) . . . . ?
C113 N1 P1 C107 115.6(3) . . . . ?
Si1 N1 P1 C107 -67.9(3) . . . . ?
C113 N1 P1 C101 -128.7(3) . . . . ?
Si1 N1 P1 C101 47.8(3) . . . . ?
C113 N1 P1 Ir1 -5.0(3) . . . . ?
Si1 N1 P1 Ir1 171.5(2) . . . . ?
C112 C107 P1 N1 -15.9(4) . . . . ?
C108 C107 P1 N1 175.3(4) . . . . ?
C112 C107 P1 C101 -130.6(4) . . . . ?
C108 C107 P1 C101 60.6(4) . . . . ?
C112 C107 P1 Ir1 101.5(4) . . . . ?
C108 C107 P1 Ir1 -67.3(4) . . . . ?
C106 C101 P1 N1 -123.1(4) . . . . ?
C102 C101 P1 N1 56.3(4) . . . . ?
C106 C101 P1 C107 -7.1(5) . . . . ?
C102 C101 P1 C107 172.4(4) . . . . ?
C106 C101 P1 Ir1 118.8(4) . . . . ?
C102 C101 P1 Ir1 -61.8(4) . . . . ?
C213 N2 P2 C207 -106.4(3) . . . . ?
Si2 N2 P2 C207 67.6(3) . . . . ?
C213 N2 P2 C201 140.5(3) . . . . ?
Si2 N2 P2 C201 -45.5(3) . . . . ?
C213 N2 P2 Ir2 15.6(3) . . . . ?
Si2 N2 P2 Ir2 -170.3(2) . . . . ?
C208 C207 P2 N2 -176.4(4) . . . . ?
C212 C207 P2 N2 11.4(4) . . . . ?
C208 C207 P2 C201 -63.3(4) . . . . ?
C212 C207 P2 C201 124.6(4) . . . . ?
C208 C207 P2 Ir2 66.4(4) . . . . ?
C212 C207 P2 Ir2 -105.8(4) . . . . ?
C202 C201 P2 N2 -54.5(4) . . . . ?
C206 C201 P2 N2 121.4(4) . . . . ?
C202 C201 P2 C207 -168.9(4) . . . . ?
C206 C201 P2 C207 7.0(4) . . . . ?
C202 C201 P2 Ir2 63.4(4) . . . . ?
C206 C201 P2 Ir2 -120.7(4) . . . . ?
C313 N3 P3 C307 107.8(3) . . . . ?
Si3 N3 P3 C307 -66.7(3) . . . . ?
C313 N3 P3 C301 -138.7(3) . . . . ?
Si3 N3 P3 C301 46.8(3) . . . . ?
C313 N3 P3 Ir3 -14.0(3) . . . . ?
Si3 N3 P3 Ir3 171.5(2) . . . . ?
C308 C307 P3 N3 -11.4(4) . . . . ?
C312 C307 P3 N3 177.8(4) . . . . ?
C308 C307 P3 C301 -125.5(4) . . . . ?
C312 C307 P3 C301 63.7(4) . . . . ?
C308 C307 P3 Ir3 105.7(4) . . . . ?
C312 C307 P3 Ir3 -65.1(4) . . . . ?
C306 C301 P3 N3 -123.0(4) . . . . ?
C302 C301 P3 N3 53.3(4) . . . . ?
C306 C301 P3 C307 -8.1(5) . . . . ?
C302 C301 P3 C307 168.2(4) . . . . ?
C306 C301 P3 Ir3 118.9(4) . . . . ?
C302 C301 P3 Ir3 -64.9(4) . . . . ?
C413 N4 P4 C401 -115.4(3) . . . . ?
Si4 N4 P4 C401 67.2(3) . . . . ?
C413 N4 P4 C407 128.3(3) . . . . ?
Si4 N4 P4 C407 -49.1(3) . . . . ?
C413 N4 P4 Ir4 4.8(3) . . . . ?
Si4 N4 P4 Ir4 -172.6(2) . . . . ?
C406 C401 P4 N4 16.0(5) . . . . ?
C402 C401 P4 N4 -174.6(4) . . . . ?
C406 C401 P4 C407 131.4(4) . . . . ?
C402 C401 P4 C407 -59.3(4) . . . . ?
C406 C401 P4 Ir4 -101.2(4) . . . . ?
C402 C401 P4 Ir4 68.1(4) . . . . ?
C412 C407 P4 N4 -56.4(4) . . . . ?
C408 C407 P4 N4 123.1(4) . . . . ?
C412 C407 P4 C401 -173.3(4) . . . . ?
C408 C407 P4 C401 6.3(5) . . . . ?
C412 C407 P4 Ir4 61.6(4) . . . . ?
C408 C407 P4 Ir4 -118.8(4) . . . . ?

_refine_diff_density_max         2.061
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.118



####################################################################### 
# 
# 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_cmpd_12PF6_VPX396v_MP1195a
_database_code_depnum_ccdc_archive 'CCDC 2178756'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-07-25 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         
'2 (C59 H57 Ir N4 P3), 2 (P F6), 3 (C2 H3 N), C4 H10 O'
_chemical_formula_sum            'C128 H133 F12 Ir2 N11 O P8'
_chemical_formula_weight         2701.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   24.8378(10)
_cell_length_b                   23.4102(8)
_cell_length_c                   20.6295(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.556(2)
_cell_angle_gamma                90
_cell_volume                     11990.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9492
_cell_measurement_theta_min      2.290
_cell_measurement_theta_max      28.282

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             5472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.399
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scans'
_diffrn_source                   'Mo microsource'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_number            337915
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.975
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.000
_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             22758
_reflns_number_gt                19821
_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_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_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)+(0.0425P)²+27.7541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22758
_refine_ls_number_parameters     1504
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.005
_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 0.85496(17) 0.20827(17) 0.2659(2) 0.0278(9) Uani 1 1 d . . . . .
C2 C 0.87974(18) 0.16313(17) 0.2339(2) 0.0321(10) Uani 1 1 d . . . . .
H2 H 0.9081 0.1427 0.2552 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8634(2) 0.14794(19) 0.1717(2) 0.0406(11) Uani 1 1 d . . . . .
H3 H 0.8813 0.1180 0.1498 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8208(2) 0.1767(2) 0.1414(2) 0.0451(13) Uani 1 1 d . . . . .
H4 H 0.8090 0.1661 0.0989 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7956(2) 0.2204(2) 0.1732(2) 0.0426(12) Uani 1 1 d . . . . .
H5 H 0.7664 0.2399 0.1524 0.051 Uiso 1 1 calc R U . . .
C6 C 0.81217(18) 0.23653(18) 0.2351(2) 0.0329(10) Uani 1 1 d . . . . .
H6 H 0.7944 0.2668 0.2565 0.040 Uiso 1 1 calc R U . . .
C7 C 0.86078(17) 0.17328(19) 0.4000(2) 0.0340(10) Uani 1 1 d . . . . .
C8 C 0.8377(2) 0.1220(2) 0.3788(3) 0.0476(13) Uani 1 1 d . . . . .
H8 H 0.8338 0.1141 0.3338 0.057 Uiso 1 1 calc R U . . .
C9 C 0.8205(2) 0.0824(3) 0.4242(3) 0.0611(17) Uani 1 1 d . . . . .
H9 H 0.8048 0.0474 0.4100 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8261(2) 0.0937(2) 0.4900(3) 0.0557(16) Uani 1 1 d . . . . .
H10 H 0.8140 0.0666 0.5206 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8493(2) 0.1443(2) 0.5111(3) 0.0481(13) Uani 1 1 d . . . . .
H11 H 0.8529 0.1521 0.5562 0.058 Uiso 1 1 calc R U . . .
C12 C 0.86724(18) 0.1837(2) 0.4662(2) 0.0388(11) Uani 1 1 d . . . . .
H12 H 0.8840 0.2180 0.4807 0.047 Uiso 1 1 calc R U . . .
C13 C 0.86254(15) 0.32561(17) 0.40805(18) 0.0239(8) Uani 1 1 d . . . . .
C14 C 0.91911(15) 0.32881(16) 0.41132(17) 0.0219(8) Uani 1 1 d . . . . .
C15 C 0.94065(16) 0.36999(17) 0.45359(18) 0.0258(8) Uani 1 1 d . . . . .
H15 H 0.9787 0.3742 0.4565 0.031 Uiso 1 1 calc R U . . .
C16 C 0.90907(18) 0.40519(19) 0.4917(2) 0.0312(9) Uani 1 1 d . . . . .
C17 C 0.85396(18) 0.39854(19) 0.4882(2) 0.0330(10) Uani 1 1 d . . . . .
H17 H 0.8320 0.4211 0.5152 0.040 Uiso 1 1 calc R U . . .
C18 C 0.83017(17) 0.35954(18) 0.44614(19) 0.0294(9) Uani 1 1 d . . . . .
H18 H 0.7921 0.3560 0.4433 0.035 Uiso 1 1 calc R U . . .
C19 C 0.9349(2) 0.4499(2) 0.5343(2) 0.0461(13) Uani 1 1 d . . . . .
H19A H 0.9069 0.4731 0.5541 0.069 Uiso 1 1 calc R U . . .
H19B H 0.9579 0.4745 0.5082 0.069 Uiso 1 1 calc R U . . .
H19C H 0.9569 0.4314 0.5684 0.069 Uiso 1 1 calc R U . . .
C20 C 0.99222(16) 0.12097(15) 0.36671(18) 0.0227(8) Uani 1 1 d . . . . .
C21 C 0.97652(16) 0.07421(16) 0.32898(19) 0.0248(8) Uani 1 1 d . . . . .
H21 H 0.9795 0.0758 0.2832 0.030 Uiso 1 1 calc R U . . .
C22 C 0.95647(17) 0.02521(17) 0.3580(2) 0.0312(9) Uani 1 1 d . . . . .
H22 H 0.9453 -0.0063 0.3318 0.037 Uiso 1 1 calc R U . . .
C23 C 0.95275(19) 0.02211(19) 0.4245(2) 0.0375(11) Uani 1 1 d . . . . .
H23 H 0.9395 -0.0116 0.4441 0.045 Uiso 1 1 calc R U . . .
C24 C 0.96840(18) 0.06851(19) 0.4625(2) 0.0347(10) Uani 1 1 d . . . . .
H24 H 0.9660 0.0664 0.5083 0.042 Uiso 1 1 calc R U . . .
C25 C 0.98737(17) 0.11756(17) 0.4341(2) 0.0286(9) Uani 1 1 d . . . . .
H25 H 0.9972 0.1494 0.4605 0.034 Uiso 1 1 calc R U . . .
C26 C 1.08485(15) 0.19797(16) 0.35245(19) 0.0230(8) Uani 1 1 d . . . . .
C27 C 1.10737(17) 0.18175(16) 0.4123(2) 0.0275(9) Uani 1 1 d . . . . .
H27 H 1.0868 0.1601 0.4417 0.033 Uiso 1 1 calc R U . . .
C28 C 1.16016(18) 0.19731(18) 0.4290(2) 0.0332(10) Uani 1 1 d . . . . .
H28 H 1.1754 0.1860 0.4698 0.040 Uiso 1 1 calc R U . . .
C29 C 1.19040(18) 0.22897(18) 0.3871(2) 0.0334(10) Uani 1 1 d . . . . .
H29 H 1.2261 0.2398 0.3992 0.040 Uiso 1 1 calc R U . . .
C30 C 1.16874(17) 0.24498(18) 0.3272(2) 0.0303(9) Uani 1 1 d . . . . .
H30 H 1.1897 0.2664 0.2979 0.036 Uiso 1 1 calc R U . . .
C31 C 1.11613(16) 0.22947(16) 0.31008(19) 0.0247(8) Uani 1 1 d . . . . .
H31 H 1.1013 0.2405 0.2690 0.030 Uiso 1 1 calc R U . . .
C32 C 1.04819(15) 0.13507(15) 0.21673(18) 0.0214(8) Uani 1 1 d . . . . .
C33 C 1.08203(16) 0.09636(16) 0.24865(19) 0.0245(8) Uani 1 1 d . . . . .
H33 H 1.0847 0.0965 0.2947 0.029 Uiso 1 1 calc R U . . .
C34 C 1.11175(16) 0.05779(17) 0.2140(2) 0.0280(9) Uani 1 1 d . . . . .
H34 H 1.1342 0.0312 0.2366 0.034 Uiso 1 1 calc R U . . .
C35 C 1.10966(17) 0.05699(18) 0.1466(2) 0.0315(9) Uani 1 1 d . . . . .
C36 C 1.07613(18) 0.09557(18) 0.1154(2) 0.0309(9) Uani 1 1 d . . . . .
H36 H 1.0740 0.0955 0.0693 0.037 Uiso 1 1 calc R U . . .
C37 C 1.04562(16) 0.13418(17) 0.14863(18) 0.0265(8) Uani 1 1 d . . . . .
H37 H 1.0228 0.1602 0.1256 0.032 Uiso 1 1 calc R U . . .
C38 C 1.1418(2) 0.0137(2) 0.1097(3) 0.0478(13) Uani 1 1 d . . . . .
H38A H 1.1172 -0.0107 0.0841 0.072 Uiso 1 1 calc R U . . .
H38B H 1.1628 -0.0099 0.1404 0.072 Uiso 1 1 calc R U . . .
H38C H 1.1661 0.0335 0.0807 0.072 Uiso 1 1 calc R U . . .
C39 C 1.00756(15) 0.39064(16) 0.28549(17) 0.0204(8) Uani 1 1 d . . . . .
C40 C 1.06316(16) 0.38523(17) 0.28244(18) 0.0242(8) Uani 1 1 d . . . . .
H40 H 1.0785 0.3495 0.2712 0.029 Uiso 1 1 calc R U . . .
C41 C 1.09666(17) 0.43178(18) 0.29566(19) 0.0286(9) Uani 1 1 d . . . . .
H41 H 1.1346 0.4281 0.2924 0.034 Uiso 1 1 calc R U . . .
C42 C 1.07429(19) 0.48326(18) 0.3135(2) 0.0334(10) Uani 1 1 d . . . . .
H42 H 1.0968 0.5153 0.3219 0.040 Uiso 1 1 calc R U . . .
C43 C 1.01936(18) 0.48820(17) 0.31919(19) 0.0294(9) Uani 1 1 d . . . . .
H43 H 1.0042 0.5234 0.3328 0.035 Uiso 1 1 calc R U . . .
C44 C 0.98609(17) 0.44210(16) 0.30515(17) 0.0234(8) Uani 1 1 d . . . . .
H44 H 0.9482 0.4459 0.3091 0.028 Uiso 1 1 calc R U . . .
C45 C 0.97932(16) 0.30543(15) 0.18672(17) 0.0226(8) Uani 1 1 d . . . . .
C46 C 1.02703(18) 0.31713(19) 0.15588(19) 0.0305(9) Uani 1 1 d . . . . .
H46 H 1.0535 0.3408 0.1763 0.037 Uiso 1 1 calc R U . . .
C47 C 1.0360(2) 0.2938(2) 0.0944(2) 0.0392(11) Uani 1 1 d . . . . .
H47 H 1.0691 0.3011 0.0738 0.047 Uiso 1 1 calc R U . . .
C48 C 0.9980(2) 0.26082(19) 0.0638(2) 0.0409(12) Uani 1 1 d . . . . .
H48 H 1.0047 0.2450 0.0224 0.049 Uiso 1 1 calc R U . . .
C49 C 0.9497(2) 0.25041(19) 0.0931(2) 0.0393(11) Uani 1 1 d . . . . .
H49 H 0.9229 0.2281 0.0713 0.047 Uiso 1 1 calc R U . . .
C50 C 0.94002(19) 0.27231(16) 0.15444(19) 0.0285(9) Uani 1 1 d . . . . .
H50 H 0.9067 0.2648 0.1744 0.034 Uiso 1 1 calc R U . . .
C51 C 0.88347(15) 0.40092(15) 0.21220(17) 0.0196(7) Uani 1 1 d . . . . .
C52 C 0.91798(15) 0.42892(15) 0.17099(17) 0.0206(8) Uani 1 1 d . . . . .
H52 H 0.9548 0.4181 0.1697 0.025 Uiso 1 1 calc R U . . .
C53 C 0.89838(16) 0.47315(15) 0.13137(17) 0.0203(8) Uani 1 1 d . . . . .
H53 H 0.9224 0.4922 0.1036 0.024 Uiso 1 1 calc R U . . .
C54 C 0.84498(16) 0.48988(16) 0.13156(18) 0.0242(8) Uani 1 1 d . . . . .
C55 C 0.81057(16) 0.46036(17) 0.17181(19) 0.0253(8) Uani 1 1 d . . . . .
H55 H 0.7735 0.4704 0.1720 0.030 Uiso 1 1 calc R U . . .
C56 C 0.82933(16) 0.41633(16) 0.21181(18) 0.0231(8) Uani 1 1 d . . . . .
H56 H 0.8051 0.3968 0.2389 0.028 Uiso 1 1 calc R U . . .
C57 C 0.82542(18) 0.53986(18) 0.0902(2) 0.0314(9) Uani 1 1 d . . . . .
H57A H 0.8188 0.5729 0.1181 0.047 Uiso 1 1 calc R U . . .
H57B H 0.7919 0.5293 0.0670 0.047 Uiso 1 1 calc R U . . .
H57C H 0.8529 0.5497 0.0588 0.047 Uiso 1 1 calc R U . . .
C59 C 1.07087(17) 0.32633(17) 0.41496(18) 0.0261(9) Uani 1 1 d . . . . .
C60 C 1.11970(18) 0.3550(2) 0.4390(2) 0.0383(11) Uani 1 1 d . . . . .
H60A H 1.1490 0.3479 0.4093 0.057 Uiso 1 1 calc R U . . .
H60B H 1.1297 0.3402 0.4821 0.057 Uiso 1 1 calc R U . . .
H60C H 1.1131 0.3962 0.4419 0.057 Uiso 1 1 calc R U . . .
C61 C 0.61832(16) 0.50632(16) 0.08568(18) 0.0225(8) Uani 1 1 d . . . . .
C62 C 0.57812(16) 0.48061(16) 0.04617(19) 0.0253(8) Uani 1 1 d . . . . .
H62 H 0.5418 0.4808 0.0593 0.030 Uiso 1 1 calc R U . . .
C63 C 0.59121(18) 0.45504(18) -0.0117(2) 0.0312(9) Uani 1 1 d . . . . .
H63 H 0.5640 0.4372 -0.0378 0.037 Uiso 1 1 calc R U . . .
C64 C 0.64410(17) 0.45545(18) -0.0316(2) 0.0308(9) Uani 1 1 d . . . . .
H64 H 0.6530 0.4389 -0.0719 0.037 Uiso 1 1 calc R U . . .
C65 C 0.68362(17) 0.47989(18) 0.0072(2) 0.0315(9) Uani 1 1 d . . . . .
H65 H 0.7199 0.4795 -0.0061 0.038 Uiso 1 1 calc R U . . .
C66 C 0.67079(16) 0.50524(17) 0.06572(19) 0.0262(8) Uani 1 1 d . . . . .
H66 H 0.6984 0.5220 0.0922 0.031 Uiso 1 1 calc R U . . .
C67 C 0.65982(15) 0.55392(16) 0.20632(18) 0.0220(8) Uani 1 1 d . . . . .
C68 C 0.69210(16) 0.59736(16) 0.18243(19) 0.0250(8) Uani 1 1 d . . . . .
H68 H 0.6823 0.6154 0.1426 0.030 Uiso 1 1 calc R U . . .
C69 C 0.73824(17) 0.61458(18) 0.2159(2) 0.0328(10) Uani 1 1 d . . . . .
H69 H 0.7597 0.6446 0.1995 0.039 Uiso 1 1 calc R U . . .
C70 C 0.75294(17) 0.58799(19) 0.2733(2) 0.0345(10) Uani 1 1 d . . . . .
H70 H 0.7845 0.5998 0.2966 0.041 Uiso 1 1 calc R U . . .
C71 C 0.72177(18) 0.5442(2) 0.2970(2) 0.0366(10) Uani 1 1 d . . . . .
H71 H 0.7324 0.5258 0.3363 0.044 Uiso 1 1 calc R U . . .
C72 C 0.67522(17) 0.52689(18) 0.2641(2) 0.0289(9) Uani 1 1 d . . . . .
H72 H 0.6540 0.4968 0.2807 0.035 Uiso 1 1 calc R U . . .
C73 C 0.51847(16) 0.47343(16) 0.20933(18) 0.0236(8) Uani 1 1 d . . . . .
C74 C 0.48666(16) 0.52138(16) 0.19368(17) 0.0229(8) Uani 1 1 d . . . . .
C75 C 0.43166(16) 0.51609(18) 0.20370(18) 0.0263(8) Uani 1 1 d . . . . .
H75 H 0.4089 0.5476 0.1937 0.032 Uiso 1 1 calc R U . . .
C76 C 0.40839(17) 0.46573(19) 0.22817(19) 0.0304(9) Uani 1 1 d . . . . .
C77 C 0.44162(19) 0.41973(18) 0.24226(19) 0.0319(10) Uani 1 1 d . . . . .
H77 H 0.4265 0.3855 0.2585 0.038 Uiso 1 1 calc R U . . .
C78 C 0.49645(18) 0.42271(17) 0.23312(19) 0.0283(9) Uani 1 1 d . . . . .
H78 H 0.5189 0.3908 0.2428 0.034 Uiso 1 1 calc R U . . .
C79 C 0.34881(19) 0.4634(2) 0.2403(2) 0.0426(11) Uani 1 1 d . . . . .
H79A H 0.3379 0.4237 0.2472 0.064 Uiso 1 1 calc R U . . .
H79B H 0.3288 0.4791 0.2027 0.064 Uiso 1 1 calc R U . . .
H79C H 0.3410 0.4860 0.2789 0.064 Uiso 1 1 calc R U . . .
C80 C 0.52344(16) 0.72994(16) 0.08156(19) 0.0246(8) Uani 1 1 d . . . . .
C81 C 0.50178(18) 0.73523(17) 0.0191(2) 0.0317(9) Uani 1 1 d . . . . .
H81 H 0.5126 0.7097 -0.0138 0.038 Uiso 1 1 calc R U . . .
C82 C 0.4644(2) 0.77779(19) 0.0046(2) 0.0395(11) Uani 1 1 d . . . . .
H82 H 0.4492 0.7808 -0.0380 0.047 Uiso 1 1 calc R U . . .
C83 C 0.44934(18) 0.81556(19) 0.0518(3) 0.0387(11) Uani 1 1 d . . . . .
H83 H 0.4233 0.8442 0.0418 0.046 Uiso 1 1 calc R U . . .
C84 C 0.47170(18) 0.81222(18) 0.1135(2) 0.0372(11) Uani 1 1 d . . . . .
H84 H 0.4621 0.8393 0.1454 0.045 Uiso 1 1 calc R U . . .
C85 C 0.50825(18) 0.76930(17) 0.1287(2) 0.0303(9) Uani 1 1 d . . . . .
H85 H 0.5231 0.7666 0.1715 0.036 Uiso 1 1 calc R U . . .
C86 C 0.60185(16) 0.64858(16) 0.03455(18) 0.0237(8) Uani 1 1 d . . . . .
C87 C 0.57281(18) 0.61739(16) -0.01224(19) 0.0275(9) Uani 1 1 d . . . . .
H87 H 0.5353 0.6112 -0.0075 0.033 Uiso 1 1 calc R U . . .
C88 C 0.5984(2) 0.59531(17) -0.0656(2) 0.0328(10) Uani 1 1 d . . . . .
H88 H 0.5783 0.5746 -0.0976 0.039 Uiso 1 1 calc R U . . .
C89 C 0.6529(2) 0.60344(18) -0.0723(2) 0.0374(11) Uani 1 1 d . . . . .
H89 H 0.6703 0.5879 -0.1088 0.045 Uiso 1 1 calc R U . . .
C90 C 0.68248(19) 0.63386(19) -0.0265(2) 0.0342(10) Uani 1 1 d . . . . .
H90 H 0.7201 0.6389 -0.0311 0.041 Uiso 1 1 calc R U . . .
C91 C 0.65677(17) 0.65705(17) 0.0264(2) 0.0280(9) Uani 1 1 d . . . . .
H91 H 0.6769 0.6789 0.0573 0.034 Uiso 1 1 calc R U . . .
C92 C 0.64466(16) 0.75706(17) 0.1410(2) 0.0280(9) Uani 1 1 d . . . . .
C93 C 0.67730(17) 0.77906(18) 0.1909(2) 0.0327(10) Uani 1 1 d . . . . .
H93 H 0.6789 0.7605 0.2319 0.039 Uiso 1 1 calc R U . . .
C94 C 0.70775(17) 0.82823(19) 0.1810(2) 0.0358(10) Uani 1 1 d . . . . .
H94 H 0.7293 0.8430 0.2158 0.043 Uiso 1 1 calc R U . . .
C95 C 0.70749(18) 0.85597(18) 0.1223(2) 0.0357(10) Uani 1 1 d . . . . .
C96 C 0.67491(18) 0.83368(19) 0.0724(2) 0.0377(11) Uani 1 1 d . . . . .
H96 H 0.6742 0.8520 0.0313 0.045 Uiso 1 1 calc R U . . .
C97 C 0.64343(17) 0.78540(18) 0.0812(2) 0.0317(9) Uani 1 1 d . . . . .
H97 H 0.6210 0.7716 0.0466 0.038 Uiso 1 1 calc R U . . .
C98 C 0.7398(2) 0.9096(2) 0.1118(3) 0.0484(13) Uani 1 1 d . . . . .
H98A H 0.7161 0.9430 0.1141 0.073 Uiso 1 1 calc R U . . .
H98B H 0.7561 0.9082 0.0691 0.073 Uiso 1 1 calc R U . . .
H98C H 0.7682 0.9126 0.1455 0.073 Uiso 1 1 calc R U . . .
C99 C 0.57341(16) 0.67922(17) 0.30372(18) 0.0253(8) Uani 1 1 d . . . . .
C100 C 0.62576(17) 0.66310(19) 0.3203(2) 0.0314(9) Uani 1 1 d . . . . .
H100 H 0.6373 0.6251 0.3121 0.038 Uiso 1 1 calc R U . . .
C101 C 0.6612(2) 0.7015(2) 0.3486(2) 0.0416(11) Uani 1 1 d . . . . .
H101 H 0.6966 0.6896 0.3607 0.050 Uiso 1 1 calc R U . . .
C102 C 0.6454(2) 0.7577(2) 0.3597(2) 0.0445(12) Uani 1 1 d . . . . .
H102 H 0.6700 0.7840 0.3792 0.053 Uiso 1 1 calc R U . . .
C103 C 0.5939(2) 0.7748(2) 0.3421(2) 0.0413(11) Uani 1 1 d . . . . .
H103 H 0.5830 0.8132 0.3489 0.050 Uiso 1 1 calc R U . . .
C104 C 0.55781(19) 0.73571(17) 0.3146(2) 0.0317(9) Uani 1 1 d . . . . .
H104 H 0.5222 0.7475 0.3030 0.038 Uiso 1 1 calc R U . . .
C105 C 0.46116(16) 0.64396(16) 0.29859(18) 0.0243(8) Uani 1 1 d . . . . .
C106 C 0.43471(18) 0.69277(18) 0.2751(2) 0.0309(9) Uani 1 1 d . . . . .
H106 H 0.4521 0.7176 0.2459 0.037 Uiso 1 1 calc R U . . .
C107 C 0.3826(2) 0.7050(2) 0.2948(2) 0.0421(12) Uani 1 1 d . . . . .
H107 H 0.3647 0.7382 0.2789 0.050 Uiso 1 1 calc R U . . .
C108 C 0.3573(2) 0.6692(3) 0.3368(3) 0.0541(15) Uani 1 1 d . . . . .
H108 H 0.3222 0.6783 0.3508 0.065 Uiso 1 1 calc R U . . .
C109 C 0.3825(2) 0.6200(2) 0.3589(3) 0.0481(13) Uani 1 1 d . . . . .
H109 H 0.3644 0.5947 0.3870 0.058 Uiso 1 1 calc R U . . .
C110 C 0.43414(17) 0.6080(2) 0.3400(2) 0.0340(10) Uani 1 1 d . . . . .
H110 H 0.4515 0.5743 0.3556 0.041 Uiso 1 1 calc R U . . .
C111 C 0.55370(16) 0.56238(16) 0.38612(18) 0.0235(8) Uani 1 1 d . . . . .
C112 C 0.54821(17) 0.60807(18) 0.42887(19) 0.0285(9) Uani 1 1 d . . . . .
H112 H 0.5381 0.6447 0.4129 0.034 Uiso 1 1 calc R U . . .
C128 C 1.1985(2) 0.1703(3) 0.0919(3) 0.0590(16) Uani 1 1 d . . . . .
C129 C 1.1791(3) 0.2112(3) 0.1410(4) 0.0715(19) Uani 1 1 d . . . . .
H12A H 1.1481 0.1948 0.1627 0.107 Uiso 1 1 calc R U . . .
H12B H 1.1684 0.2470 0.1196 0.107 Uiso 1 1 calc R U . . .
H12C H 1.2080 0.2189 0.1731 0.107 Uiso 1 1 calc R U . . .
C113 C 0.55766(17) 0.59988(18) 0.4951(2) 0.0297(9) Uani 1 1 d . . . . .
H113 H 0.5548 0.6315 0.5236 0.036 Uiso 1 1 calc R U . . .
C114 C 0.57116(17) 0.54678(19) 0.52047(19) 0.0308(9) Uani 1 1 d . . . . .
C115 C 0.57515(18) 0.50213(18) 0.4779(2) 0.0328(10) Uani 1 1 d . . . . .
H115 H 0.5838 0.4653 0.4944 0.039 Uiso 1 1 calc R U . . .
C116 C 0.56706(17) 0.50892(18) 0.4115(2) 0.0298(9) Uani 1 1 d . . . . .
H116 H 0.5706 0.4771 0.3833 0.036 Uiso 1 1 calc R U . . .
C117 C 0.5808(2) 0.5402(2) 0.5928(2) 0.0407(11) Uani 1 1 d . . . . .
H11A H 0.5464 0.5329 0.6136 0.061 Uiso 1 1 calc R U . . .
H11B H 0.5968 0.5753 0.6105 0.061 Uiso 1 1 calc R U . . .
H11C H 0.6053 0.5080 0.6012 0.061 Uiso 1 1 calc R U . . .
C119 C 0.41631(17) 0.65961(17) 0.12697(19) 0.0271(9) Uani 1 1 d . . . . .
C120 C 0.36888(17) 0.69199(19) 0.1051(2) 0.0363(10) Uani 1 1 d . . . . .
H12D H 0.3721 0.7316 0.1201 0.054 Uiso 1 1 calc R U . . .
H12E H 0.3365 0.6747 0.1228 0.054 Uiso 1 1 calc R U . . .
H12F H 0.3662 0.6914 0.0576 0.054 Uiso 1 1 calc R U . . .
C122 C 0.2676(3) 0.5780(3) 0.2215(3) 0.0732(19) Uani 1 1 d . . . . .
C123 C 0.2348(3) 0.5483(4) 0.2672(4) 0.100(3) Uani 1 1 d . . . . .
H12G H 0.1972 0.5604 0.2613 0.150 Uiso 1 1 calc R U . . .
H12H H 0.2474 0.5573 0.3115 0.150 Uiso 1 1 calc R U . . .
H12I H 0.2374 0.5070 0.2600 0.150 Uiso 1 1 calc R U . . .
C125 C 0.2774(2) 0.5468(3) 0.4782(3) 0.0555(14) Uani 1 1 d . . . . .
C126 C 0.2831(3) 0.5142(3) 0.5377(3) 0.0708(19) Uani 1 1 d . . . . .
H12J H 0.2550 0.4849 0.5387 0.106 Uiso 1 1 calc R U . . .
H12K H 0.2797 0.5398 0.5749 0.106 Uiso 1 1 calc R U . . .
H12L H 0.3186 0.4959 0.5397 0.106 Uiso 1 1 calc R U . . .
C130 C 0.5814(2) 0.3363(2) 0.1077(3) 0.0539(14) Uani 1 1 d . . . . .
H13A H 0.5635 0.3404 0.0650 0.081 Uiso 1 1 calc R U . . .
H13B H 0.5688 0.3662 0.1368 0.081 Uiso 1 1 calc R U . . .
H13C H 0.5728 0.2987 0.1258 0.081 Uiso 1 1 calc R U . . .
C131 C 0.6410(2) 0.3414(2) 0.1010(2) 0.0437(12) Uani 1 1 d . . . . .
H13D H 0.6501 0.3799 0.0845 0.052 Uiso 1 1 calc R U . . .
H13E H 0.6594 0.3361 0.1437 0.052 Uiso 1 1 calc R U . . .
O132 O 0.65831(15) 0.29898(14) 0.05695(16) 0.0466(8) Uani 1 1 d . . . . .
C133 C 0.7129(2) 0.3039(2) 0.0433(3) 0.0511(13) Uani 1 1 d . . . . .
H13F H 0.7343 0.3100 0.0839 0.061 Uiso 1 1 calc R U . . .
H13G H 0.7186 0.3369 0.0143 0.061 Uiso 1 1 calc R U . . .
C134 C 0.7309(2) 0.2492(3) 0.0105(3) 0.0590(15) Uani 1 1 d . . . . .
H13H H 0.7210 0.2163 0.0370 0.089 Uiso 1 1 calc R U . . .
H13I H 0.7700 0.2499 0.0057 0.089 Uiso 1 1 calc R U . . .
H13J H 0.7131 0.2461 -0.0324 0.089 Uiso 1 1 calc R U . . .
N1 N 0.84005(14) 0.28578(15) 0.36361(17) 0.0276(7) Uani 1 1 d D . . . .
N2 N 1.01560(13) 0.17449(14) 0.24983(15) 0.0221(7) Uani 1 1 d D . . . .
N3 N 0.90124(13) 0.35846(13) 0.25687(15) 0.0198(6) Uani 1 1 d D . . . .
N4 N 0.57476(13) 0.47864(13) 0.20402(16) 0.0235(7) Uani 1 1 d D . . . .
N5 N 0.61560(14) 0.70611(14) 0.15313(16) 0.0252(7) Uani 1 1 d D . . . .
N6 N 0.54594(14) 0.56749(14) 0.31845(15) 0.0236(7) Uani 1 1 d D . . . .
N127 N 1.2134(2) 0.1383(3) 0.0560(3) 0.0814(19) Uani 1 1 d . . . . .
N58 N 1.03286(12) 0.30530(13) 0.39553(15) 0.0202(6) Uani 1 1 d . . . . .
N118 N 0.45358(12) 0.63534(14) 0.14295(15) 0.0221(7) Uani 1 1 d . . . . .
N121 N 0.2942(3) 0.5999(3) 0.1837(4) 0.096(2) Uani 1 1 d . . . . .
N124 N 0.2698(3) 0.5685(3) 0.4305(3) 0.094(2) Uani 1 1 d . . . . .
F1 F 1.15906(12) 0.33840(15) 0.19327(15) 0.0570(8) Uani 1 1 d . . . . .
F2 F 1.16976(16) 0.34560(16) 0.08612(15) 0.0719(10) Uani 1 1 d . . . . .
F3 F 1.13251(14) 0.41760(15) 0.14272(18) 0.0687(10) Uani 1 1 d . . . . .
F4 F 1.21437(16) 0.42824(15) 0.0995(2) 0.0854(13) Uani 1 1 d . . . . .
F5 F 1.20599(16) 0.4190(2) 0.2095(2) 0.0978(15) Uani 1 1 d . . . . .
F6 F 1.24132(13) 0.34702(17) 0.15233(17) 0.0720(10) Uani 1 1 d . . . . .
F7 F 0.72850(12) 0.40109(14) 0.32224(16) 0.0573(8) Uani 1 1 d . . . . .
F8 F 0.71294(14) 0.32223(15) 0.25972(19) 0.0717(10) Uani 1 1 d . . . . .
F9 F 0.64744(18) 0.3929(2) 0.3600(3) 0.132(2) Uani 1 1 d . . . . .
F10 F 0.7071(2) 0.3185(2) 0.3666(2) 0.132(2) Uani 1 1 d . . . . .
F11 F 0.6566(2) 0.39328(15) 0.2541(2) 0.1029(17) Uani 1 1 d . . . . .
F12 F 0.63362(13) 0.31188(15) 0.30381(19) 0.0712(10) Uani 1 1 d . . . . .
P1 P 0.88002(4) 0.23049(4) 0.34535(5) 0.0241(2) Uani 1 1 d D . . . .
P2 P 1.01354(4) 0.18807(4) 0.32935(5) 0.01998(19) Uani 1 1 d D . . . .
P3 P 0.96252(4) 0.33019(4) 0.26867(4) 0.01756(19) Uani 1 1 d . . . . .
P4 P 0.59722(4) 0.53541(4) 0.16359(5) 0.01936(19) Uani 1 1 d D . . . .
P5 P 0.56856(4) 0.67203(4) 0.10787(5) 0.0207(2) Uani 1 1 d D . . . .
P6 P 0.52796(4) 0.62346(4) 0.27203(4) 0.01980(19) Uani 1 1 d . . . . .
P7 P 1.18691(5) 0.38378(6) 0.14626(7) 0.0459(3) Uani 1 1 d . . . . .
P8 P 0.68091(5) 0.35706(5) 0.31205(6) 0.0354(3) Uani 1 1 d . . . . .
Ir1 Ir 0.96303(2) 0.26724(2) 0.36067(2) 0.01805(4) Uani 1 1 d D . . . .
Ir2 Ir 0.52641(2) 0.59516(2) 0.16043(2) 0.01763(4) Uani 1 1 d D . . . .
H1M H 0.9614(19) 0.234(2) 0.4246(18) 0.11(3) Uiso 1 1 d D . . . .
H2M H 0.5195(18) 0.5738(18) 0.0906(18) 0.056(16) Uiso 1 1 d D . . . .
H1N H 0.8085(13) 0.2795(16) 0.3654(19) 0.011(10) Uiso 1 1 d D . . . .
H5N H 0.6158(16) 0.6944(17) 0.1935(17) 0.018(10) Uiso 1 1 d D . . . .
H6N H 0.5465(15) 0.5364(14) 0.2980(18) 0.012(9) Uiso 1 1 d D . . . .
H4N H 0.5951(17) 0.4471(17) 0.210(2) 0.034(12) Uiso 1 1 d D . . . .
H2N H 0.9971(16) 0.1952(17) 0.2258(19) 0.022(11) Uiso 1 1 d D . . . .
H3N H 0.8784(16) 0.3473(18) 0.2826(19) 0.024(11) 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 1.391(6) . ?
C1 C2 1.397(6) . ?
C1 P1 1.813(4) . ?
C2 C3 1.382(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.391(7) . ?
C7 C8 1.396(7) . ?
C7 P1 1.823(4) . ?
C8 C9 1.394(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.389(6) . ?
C13 C14 1.407(5) . ?
C13 N1 1.412(5) . ?
C14 C15 1.397(6) . ?
C14 Ir1 2.103(4) . ?
C15 C16 1.395(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(6) . ?
C16 C19 1.501(6) . ?
C17 C18 1.382(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.393(5) . ?
C20 C25 1.401(5) . ?
C20 P2 1.834(4) . ?
C21 C22 1.392(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.395(5) . ?
C26 C31 1.396(6) . ?
C26 P2 1.836(4) . ?
C27 C28 1.395(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.390(5) . ?
C32 C37 1.405(5) . ?
C32 N2 1.415(5) . ?
C33 C34 1.379(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(6) . ?
C35 C38 1.509(6) . ?
C36 C37 1.375(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.383(5) . ?
C39 C40 1.390(5) . ?
C39 P3 1.831(4) . ?
C40 C41 1.393(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.388(6) . ?
C45 C50 1.401(6) . ?
C45 P3 1.846(4) . ?
C46 C47 1.405(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.360(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.388(5) . ?
C51 C56 1.392(5) . ?
C51 N3 1.418(5) . ?
C52 C53 1.398(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(6) . ?
C54 C57 1.520(5) . ?
C55 C56 1.393(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 N58 1.129(5) . ?
C59 C60 1.461(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.378(6) . ?
C61 C62 1.407(5) . ?
C61 P4 1.835(4) . ?
C62 C63 1.382(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.374(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.393(6) . ?
C67 C72 1.393(5) . ?
C67 P4 1.819(4) . ?
C68 C69 1.382(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.381(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.401(5) . ?
C73 C74 1.405(5) . ?
C73 N4 1.411(5) . ?
C74 C75 1.393(6) . ?
C74 Ir2 2.113(4) . ?
C75 C76 1.412(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.383(6) . ?
C76 C79 1.508(6) . ?
C77 C78 1.382(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.388(6) . ?
C80 C85 1.400(6) . ?
C80 P5 1.832(4) . ?
C81 C82 1.389(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.375(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.385(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C91 1.393(6) . ?
C86 C87 1.395(6) . ?
C86 P5 1.828(4) . ?
C87 C88 1.385(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.379(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.378(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.390(6) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 C93 1.392(6) . ?
C92 C97 1.400(6) . ?
C92 N5 1.420(5) . ?
C93 C94 1.395(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.373(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.393(7) . ?
C95 C98 1.509(6) . ?
C96 C97 1.389(6) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.388(6) . ?
C99 C104 1.398(6) . ?
C99 P6 1.835(4) . ?
C100 C101 1.376(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.392(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.381(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.391(6) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C110 1.386(6) . ?
C105 C106 1.398(6) . ?
C105 P6 1.826(4) . ?
C106 C107 1.395(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.371(8) . ?
C107 H107 0.9500 . ?
C108 C109 1.383(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.380(6) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C116 1.393(6) . ?
C111 C112 1.395(5) . ?
C111 N6 1.409(5) . ?
C112 C113 1.393(6) . ?
C112 H112 0.9500 . ?
C128 N127 1.123(9) . ?
C128 C129 1.484(9) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C113 C114 1.386(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.371(6) . ?
C114 C117 1.513(6) . ?
C115 C116 1.388(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C119 N118 1.128(5) . ?
C119 C120 1.462(6) . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C122 N121 1.154(9) . ?
C122 C123 1.443(11) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C125 N124 1.119(8) . ?
C125 C126 1.449(9) . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C130 C131 1.496(8) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 O132 1.420(6) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
O132 C133 1.398(6) . ?
C133 C134 1.520(8) . ?
C133 H13F 0.9900 . ?
C133 H13G 0.9900 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
N1 P1 1.680(4) . ?
N1 H1N 0.80(3) . ?
N2 P2 1.673(3) . ?
N2 H2N 0.82(3) . ?
N3 P3 1.671(3) . ?
N3 H3N 0.83(3) . ?
N4 P4 1.673(3) . ?
N4 H4N 0.90(4) . ?
N5 P5 1.678(3) . ?
N5 H5N 0.88(3) . ?
N6 P6 1.676(3) . ?
N6 H6N 0.84(3) . ?
N58 Ir1 2.062(3) . ?
N118 Ir2 2.062(3) . ?
F1 P7 1.608(3) . ?
F2 P7 1.578(4) . ?
F3 P7 1.566(3) . ?
F4 P7 1.585(4) . ?
F5 P7 1.603(4) . ?
F6 P7 1.604(3) . ?
F7 P8 1.578(3) . ?
F8 P8 1.584(3) . ?
F9 P8 1.555(4) . ?
F10 P8 1.570(4) . ?
F11 P8 1.572(4) . ?
F12 P8 1.586(3) . ?
P1 Ir1 2.2484(10) . ?
P2 Ir1 2.3387(10) . ?
P3 Ir1 2.4027(9) . ?
P4 Ir2 2.2468(9) . ?
P5 Ir2 2.3602(10) . ?
P6 Ir2 2.3949(9) . ?
Ir1 H1M 1.54(4) . ?
Ir2 H2M 1.53(4) . ?

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 119.0(4) . . ?
C6 C1 P1 121.0(3) . . ?
C2 C1 P1 119.9(3) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C12 C7 C8 119.6(4) . . ?
C12 C7 P1 117.0(3) . . ?
C8 C7 P1 123.4(4) . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 120.5(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 122.4(4) . . ?
C18 C13 N1 121.3(4) . . ?
C14 C13 N1 116.3(3) . . ?
C15 C14 C13 115.6(4) . . ?
C15 C14 Ir1 126.0(3) . . ?
C13 C14 Ir1 118.1(3) . . ?
C16 C15 C14 123.2(4) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 C19 121.2(4) . . ?
C15 C16 C19 120.3(4) . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 119.3(4) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.6(4) . . ?
C21 C20 P2 121.2(3) . . ?
C25 C20 P2 120.0(3) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C27 C26 C31 118.8(4) . . ?
C27 C26 P2 123.8(3) . . ?
C31 C26 P2 117.0(3) . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 120.9(4) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C33 C32 C37 118.3(4) . . ?
C33 C32 N2 122.9(3) . . ?
C37 C32 N2 118.8(3) . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 117.7(4) . . ?
C36 C35 C38 121.7(4) . . ?
C34 C35 C38 120.5(4) . . ?
C37 C36 C35 122.1(4) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C32 119.9(4) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 119.0(4) . . ?
C44 C39 P3 119.4(3) . . ?
C40 C39 P3 121.6(3) . . ?
C39 C40 C41 120.6(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 120.5(4) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C50 119.0(4) . . ?
C46 C45 P3 125.1(3) . . ?
C50 C45 P3 115.9(3) . . ?
C45 C46 C47 119.7(4) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.9(5) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.9(4) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 120.5(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 120.0(4) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C52 C51 C56 119.1(3) . . ?
C52 C51 N3 122.9(3) . . ?
C56 C51 N3 118.0(3) . . ?
C51 C52 C53 119.8(4) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 121.8(3) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C54 C55 117.8(3) . . ?
C53 C54 C57 120.5(4) . . ?
C55 C54 C57 121.7(4) . . ?
C54 C55 C56 121.3(4) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C55 120.2(4) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N58 C59 C60 178.4(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 118.8(4) . . ?
C66 C61 P4 124.3(3) . . ?
C62 C61 P4 116.8(3) . . ?
C63 C62 C61 120.4(4) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 120.0(4) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.4(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.6(4) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C68 C67 C72 119.1(4) . . ?
C68 C67 P4 119.7(3) . . ?
C72 C67 P4 121.2(3) . . ?
C69 C68 C67 120.9(4) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C70 C69 C68 119.6(4) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C71 120.0(4) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.8(4) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C67 119.4(4) . . ?
C71 C72 H72 120.3 . . ?
C67 C72 H72 120.3 . . ?
C78 C73 C74 122.3(4) . . ?
C78 C73 N4 119.8(4) . . ?
C74 C73 N4 117.7(3) . . ?
C75 C74 C73 116.3(4) . . ?
C75 C74 Ir2 126.1(3) . . ?
C73 C74 Ir2 117.6(3) . . ?
C74 C75 C76 122.7(4) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 H75 118.7 . . ?
C77 C76 C75 118.5(4) . . ?
C77 C76 C79 121.3(4) . . ?
C75 C76 C79 120.1(4) . . ?
C78 C77 C76 121.1(4) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C77 C78 C73 119.1(4) . . ?
C77 C78 H78 120.5 . . ?
C73 C78 H78 120.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C85 118.8(4) . . ?
C81 C80 P5 124.0(3) . . ?
C85 C80 P5 117.1(3) . . ?
C80 C81 C82 120.3(4) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C83 C82 C81 120.1(4) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.5(4) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C83 C84 C85 119.8(4) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C80 120.5(4) . . ?
C84 C85 H85 119.8 . . ?
C80 C85 H85 119.8 . . ?
C91 C86 C87 118.7(4) . . ?
C91 C86 P5 121.6(3) . . ?
C87 C86 P5 119.5(3) . . ?
C88 C87 C86 120.4(4) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C89 C88 C87 120.0(4) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C90 C89 C88 120.6(4) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C89 C90 C91 119.5(4) . . ?
C89 C90 H90 120.3 . . ?
C91 C90 H90 120.3 . . ?
C90 C91 C86 120.8(4) . . ?
C90 C91 H91 119.6 . . ?
C86 C91 H91 119.6 . . ?
C93 C92 C97 118.3(4) . . ?
C93 C92 N5 118.0(4) . . ?
C97 C92 N5 123.7(4) . . ?
C92 C93 C94 120.2(4) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C95 C94 C93 122.0(4) . . ?
C95 C94 H94 119.0 . . ?
C93 C94 H94 119.0 . . ?
C94 C95 C96 117.5(4) . . ?
C94 C95 C98 122.0(4) . . ?
C96 C95 C98 120.4(5) . . ?
C97 C96 C95 121.7(4) . . ?
C97 C96 H96 119.1 . . ?
C95 C96 H96 119.1 . . ?
C96 C97 C92 120.1(4) . . ?
C96 C97 H97 119.9 . . ?
C92 C97 H97 119.9 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C104 118.7(4) . . ?
C100 C99 P6 117.3(3) . . ?
C104 C99 P6 124.0(3) . . ?
C101 C100 C99 120.7(4) . . ?
C101 C100 H100 119.7 . . ?
C99 C100 H100 119.7 . . ?
C100 C101 C102 120.5(5) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C103 C102 C101 119.6(4) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 119.9(4) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C103 C104 C99 120.7(4) . . ?
C103 C104 H104 119.7 . . ?
C99 C104 H104 119.7 . . ?
C110 C105 C106 118.6(4) . . ?
C110 C105 P6 119.0(3) . . ?
C106 C105 P6 122.2(3) . . ?
C107 C106 C105 119.8(4) . . ?
C107 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
C108 C107 C106 120.3(5) . . ?
C108 C107 H107 119.9 . . ?
C106 C107 H107 119.9 . . ?
C107 C108 C109 120.3(5) . . ?
C107 C108 H108 119.8 . . ?
C109 C108 H108 119.8 . . ?
C110 C109 C108 119.6(5) . . ?
C110 C109 H109 120.2 . . ?
C108 C109 H109 120.2 . . ?
C109 C110 C105 121.3(4) . . ?
C109 C110 H110 119.3 . . ?
C105 C110 H110 119.3 . . ?
C116 C111 C112 118.5(4) . . ?
C116 C111 N6 118.2(3) . . ?
C112 C111 N6 123.2(4) . . ?
C113 C112 C111 119.8(4) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
N127 C128 C129 178.1(7) . . ?
C128 C129 H12A 109.5 . . ?
C128 C129 H12B 109.5 . . ?
H12A C129 H12B 109.5 . . ?
C128 C129 H12C 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C114 C113 C112 121.7(4) . . ?
C114 C113 H113 119.1 . . ?
C112 C113 H113 119.1 . . ?
C115 C114 C113 117.6(4) . . ?
C115 C114 C117 122.8(4) . . ?
C113 C114 C117 119.6(4) . . ?
C114 C115 C116 122.3(4) . . ?
C114 C115 H115 118.9 . . ?
C116 C115 H115 118.9 . . ?
C115 C116 C111 120.0(4) . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C114 C117 H11A 109.5 . . ?
C114 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C114 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
N118 C119 C120 178.5(5) . . ?
C119 C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
N121 C122 C123 177.6(9) . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
N124 C125 C126 173.9(8) . . ?
C125 C126 H12J 109.5 . . ?
C125 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C125 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C131 C130 H13A 109.5 . . ?
C131 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C131 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
O132 C131 C130 108.7(4) . . ?
O132 C131 H13D 110.0 . . ?
C130 C131 H13D 110.0 . . ?
O132 C131 H13E 110.0 . . ?
C130 C131 H13E 110.0 . . ?
H13D C131 H13E 108.3 . . ?
C133 O132 C131 112.5(4) . . ?
O132 C133 C134 108.6(5) . . ?
O132 C133 H13F 110.0 . . ?
C134 C133 H13F 110.0 . . ?
O132 C133 H13G 110.0 . . ?
C134 C133 H13G 110.0 . . ?
H13F C133 H13G 108.4 . . ?
C133 C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C133 C134 H13J 109.5 . . ?
H13H C134 H13J 109.5 . . ?
H13I C134 H13J 109.5 . . ?
C13 N1 P1 115.4(3) . . ?
C13 N1 H1N 118(3) . . ?
P1 N1 H1N 117(3) . . ?
C32 N2 P2 129.0(3) . . ?
C32 N2 H2N 114(3) . . ?
P2 N2 H2N 116(3) . . ?
C51 N3 P3 129.7(3) . . ?
C51 N3 H3N 116(3) . . ?
P3 N3 H3N 115(3) . . ?
C73 N4 P4 116.9(3) . . ?
C73 N4 H4N 118(3) . . ?
P4 N4 H4N 122(3) . . ?
C92 N5 P5 130.6(3) . . ?
C92 N5 H5N 116(3) . . ?
P5 N5 H5N 111(3) . . ?
C111 N6 P6 131.3(3) . . ?
C111 N6 H6N 115(3) . . ?
P6 N6 H6N 113(3) . . ?
C59 N58 Ir1 179.5(4) . . ?
C119 N118 Ir2 172.0(3) . . ?
N1 P1 C1 103.48(19) . . ?
N1 P1 C7 105.1(2) . . ?
C1 P1 C7 105.0(2) . . ?
N1 P1 Ir1 102.64(13) . . ?
C1 P1 Ir1 121.85(14) . . ?
C7 P1 Ir1 116.67(14) . . ?
N2 P2 C20 105.43(17) . . ?
N2 P2 C26 102.92(17) . . ?
C20 P2 C26 106.65(18) . . ?
N2 P2 Ir1 116.89(12) . . ?
C20 P2 Ir1 113.54(13) . . ?
C26 P2 Ir1 110.44(12) . . ?
N3 P3 C39 105.71(17) . . ?
N3 P3 C45 102.63(17) . . ?
C39 P3 C45 105.32(17) . . ?
N3 P3 Ir1 110.07(11) . . ?
C39 P3 Ir1 109.53(12) . . ?
C45 P3 Ir1 122.30(12) . . ?
N4 P4 C67 103.89(17) . . ?
N4 P4 C61 104.42(17) . . ?
C67 P4 C61 104.61(18) . . ?
N4 P4 Ir2 103.75(12) . . ?
C67 P4 Ir2 121.59(12) . . ?
C61 P4 Ir2 116.59(13) . . ?
N5 P5 C86 106.23(18) . . ?
N5 P5 C80 102.95(18) . . ?
C86 P5 C80 105.30(18) . . ?
N5 P5 Ir2 114.70(13) . . ?
C86 P5 Ir2 111.56(12) . . ?
C80 P5 Ir2 115.15(13) . . ?
N6 P6 C105 105.32(18) . . ?
N6 P6 C99 101.58(18) . . ?
C105 P6 C99 105.16(18) . . ?
N6 P6 Ir2 109.27(12) . . ?
C105 P6 Ir2 111.73(13) . . ?
C99 P6 Ir2 122.21(13) . . ?
F3 P7 F2 92.0(2) . . ?
F3 P7 F4 91.4(2) . . ?
F2 P7 F4 90.3(2) . . ?
F3 P7 F5 90.8(2) . . ?
F2 P7 F5 176.3(3) . . ?
F4 P7 F5 92.0(3) . . ?
F3 P7 F6 177.2(2) . . ?
F2 P7 F6 88.1(2) . . ?
F4 P7 F6 91.39(19) . . ?
F5 P7 F6 89.0(2) . . ?
F3 P7 F1 88.69(17) . . ?
F2 P7 F1 89.3(2) . . ?
F4 P7 F1 179.6(2) . . ?
F5 P7 F1 88.4(2) . . ?
F6 P7 F1 88.50(18) . . ?
F9 P8 F10 94.2(4) . . ?
F9 P8 F11 89.5(3) . . ?
F10 P8 F11 176.2(3) . . ?
F9 P8 F7 88.5(2) . . ?
F10 P8 F7 89.2(2) . . ?
F11 P8 F7 91.1(2) . . ?
F9 P8 F8 176.5(3) . . ?
F10 P8 F8 89.2(3) . . ?
F11 P8 F8 87.1(2) . . ?
F7 P8 F8 92.23(19) . . ?
F9 P8 F12 91.2(2) . . ?
F10 P8 F12 89.1(2) . . ?
F11 P8 F12 90.6(2) . . ?
F7 P8 F12 178.3(2) . . ?
F8 P8 F12 88.15(19) . . ?
N58 Ir1 C14 88.47(14) . . ?
N58 Ir1 P1 166.85(9) . . ?
C14 Ir1 P1 81.14(11) . . ?
N58 Ir1 P2 89.22(9) . . ?
C14 Ir1 P2 165.90(10) . . ?
P1 Ir1 P2 98.90(4) . . ?
N58 Ir1 P3 89.81(9) . . ?
C14 Ir1 P3 88.88(10) . . ?
P1 Ir1 P3 97.96(3) . . ?
P2 Ir1 P3 105.03(3) . . ?
N58 Ir1 H1M 87.9(19) . . ?
C14 Ir1 H1M 84.1(18) . . ?
P1 Ir1 H1M 83.1(19) . . ?
P2 Ir1 H1M 81.9(18) . . ?
P3 Ir1 H1M 172.6(19) . . ?
N118 Ir2 C74 90.82(14) . . ?
N118 Ir2 P4 166.26(9) . . ?
C74 Ir2 P4 81.60(11) . . ?
N118 Ir2 P5 88.27(9) . . ?
C74 Ir2 P5 171.57(10) . . ?
P4 Ir2 P5 97.55(3) . . ?
N118 Ir2 P6 91.89(9) . . ?
C74 Ir2 P6 84.81(10) . . ?
P4 Ir2 P6 98.76(3) . . ?
P5 Ir2 P6 103.59(3) . . ?
N118 Ir2 H2M 84.8(17) . . ?
C74 Ir2 H2M 89.9(16) . . ?
P4 Ir2 H2M 83.8(17) . . ?
P5 Ir2 H2M 81.7(16) . . ?
P6 Ir2 H2M 173.7(17) . . ?

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 2.3(6) . . . . ?
P1 C1 C2 C3 -175.9(4) . . . . ?
C1 C2 C3 C4 -2.1(7) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C4 C5 C6 C1 0.1(7) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
P1 C1 C6 C5 176.9(4) . . . . ?
C12 C7 C8 C9 1.3(8) . . . . ?
P1 C7 C8 C9 -175.1(4) . . . . ?
C7 C8 C9 C10 0.0(9) . . . . ?
C8 C9 C10 C11 -0.5(9) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C10 C11 C12 C7 1.7(8) . . . . ?
C8 C7 C12 C11 -2.2(7) . . . . ?
P1 C7 C12 C11 174.5(4) . . . . ?
C18 C13 C14 C15 -2.4(5) . . . . ?
N1 C13 C14 C15 177.5(3) . . . . ?
C18 C13 C14 Ir1 171.6(3) . . . . ?
N1 C13 C14 Ir1 -8.4(4) . . . . ?
C13 C14 C15 C16 1.5(6) . . . . ?
Ir1 C14 C15 C16 -172.1(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C14 C15 C16 C19 -177.9(4) . . . . ?
C15 C16 C17 C18 -2.6(6) . . . . ?
C19 C16 C17 C18 176.2(4) . . . . ?
C16 C17 C18 C13 1.7(6) . . . . ?
C14 C13 C18 C17 0.9(6) . . . . ?
N1 C13 C18 C17 -179.0(4) . . . . ?
C25 C20 C21 C22 0.0(6) . . . . ?
P2 C20 C21 C22 -174.9(3) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C23 C24 C25 C20 -1.3(7) . . . . ?
C21 C20 C25 C24 1.2(6) . . . . ?
P2 C20 C25 C24 176.2(3) . . . . ?
C31 C26 C27 C28 0.3(6) . . . . ?
P2 C26 C27 C28 -171.9(3) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C28 C29 C30 -0.9(6) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C29 C30 C31 C26 0.0(6) . . . . ?
C27 C26 C31 C30 -0.5(6) . . . . ?
P2 C26 C31 C30 172.2(3) . . . . ?
C37 C32 C33 C34 -0.7(6) . . . . ?
N2 C32 C33 C34 178.1(4) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C33 C34 C35 C36 -1.0(6) . . . . ?
C33 C34 C35 C38 -178.9(4) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C38 C35 C36 C37 178.2(4) . . . . ?
C35 C36 C37 C32 0.1(6) . . . . ?
C33 C32 C37 C36 0.1(6) . . . . ?
N2 C32 C37 C36 -178.8(4) . . . . ?
C44 C39 C40 C41 -3.4(6) . . . . ?
P3 C39 C40 C41 -179.8(3) . . . . ?
C39 C40 C41 C42 1.6(6) . . . . ?
C40 C41 C42 C43 1.0(6) . . . . ?
C41 C42 C43 C44 -1.9(6) . . . . ?
C40 C39 C44 C43 2.5(5) . . . . ?
P3 C39 C44 C43 179.0(3) . . . . ?
C42 C43 C44 C39 0.2(6) . . . . ?
C50 C45 C46 C47 -2.6(6) . . . . ?
P3 C45 C46 C47 177.3(3) . . . . ?
C45 C46 C47 C48 1.5(6) . . . . ?
C46 C47 C48 C49 0.5(7) . . . . ?
C47 C48 C49 C50 -1.4(7) . . . . ?
C48 C49 C50 C45 0.3(6) . . . . ?
C46 C45 C50 C49 1.7(6) . . . . ?
P3 C45 C50 C49 -178.2(3) . . . . ?
C56 C51 C52 C53 2.0(5) . . . . ?
N3 C51 C52 C53 -175.5(3) . . . . ?
C51 C52 C53 C54 -0.5(5) . . . . ?
C52 C53 C54 C55 -1.3(5) . . . . ?
C52 C53 C54 C57 177.2(3) . . . . ?
C53 C54 C55 C56 1.5(6) . . . . ?
C57 C54 C55 C56 -177.0(4) . . . . ?
C52 C51 C56 C55 -1.8(5) . . . . ?
N3 C51 C56 C55 175.9(3) . . . . ?
C54 C55 C56 C51 0.0(6) . . . . ?
C66 C61 C62 C63 -0.3(6) . . . . ?
P4 C61 C62 C63 -176.6(3) . . . . ?
C61 C62 C63 C64 -1.0(6) . . . . ?
C62 C63 C64 C65 1.8(7) . . . . ?
C63 C64 C65 C66 -1.3(7) . . . . ?
C62 C61 C66 C65 0.9(6) . . . . ?
P4 C61 C66 C65 176.9(3) . . . . ?
C64 C65 C66 C61 -0.1(6) . . . . ?
C72 C67 C68 C69 -1.4(6) . . . . ?
P4 C67 C68 C69 176.2(3) . . . . ?
C67 C68 C69 C70 0.8(6) . . . . ?
C68 C69 C70 C71 0.2(7) . . . . ?
C69 C70 C71 C72 -0.7(7) . . . . ?
C70 C71 C72 C67 0.1(7) . . . . ?
C68 C67 C72 C71 0.9(6) . . . . ?
P4 C67 C72 C71 -176.6(3) . . . . ?
C78 C73 C74 C75 0.6(5) . . . . ?
N4 C73 C74 C75 -175.7(3) . . . . ?
C78 C73 C74 Ir2 178.6(3) . . . . ?
N4 C73 C74 Ir2 2.3(4) . . . . ?
C73 C74 C75 C76 0.0(5) . . . . ?
Ir2 C74 C75 C76 -177.8(3) . . . . ?
C74 C75 C76 C77 -0.5(6) . . . . ?
C74 C75 C76 C79 177.7(4) . . . . ?
C75 C76 C77 C78 0.4(6) . . . . ?
C79 C76 C77 C78 -177.8(4) . . . . ?
C76 C77 C78 C73 0.2(6) . . . . ?
C74 C73 C78 C77 -0.7(6) . . . . ?
N4 C73 C78 C77 175.5(3) . . . . ?
C85 C80 C81 C82 -2.1(6) . . . . ?
P5 C80 C81 C82 174.6(3) . . . . ?
C80 C81 C82 C83 1.2(7) . . . . ?
C81 C82 C83 C84 1.0(7) . . . . ?
C82 C83 C84 C85 -2.3(7) . . . . ?
C83 C84 C85 C80 1.3(6) . . . . ?
C81 C80 C85 C84 0.9(6) . . . . ?
P5 C80 C85 C84 -176.1(3) . . . . ?
C91 C86 C87 C88 0.1(6) . . . . ?
P5 C86 C87 C88 -174.8(3) . . . . ?
C86 C87 C88 C89 0.9(6) . . . . ?
C87 C88 C89 C90 -0.6(6) . . . . ?
C88 C89 C90 C91 -0.7(6) . . . . ?
C89 C90 C91 C86 1.7(6) . . . . ?
C87 C86 C91 C90 -1.4(6) . . . . ?
P5 C86 C91 C90 173.4(3) . . . . ?
C97 C92 C93 C94 0.1(6) . . . . ?
N5 C92 C93 C94 178.4(4) . . . . ?
C92 C93 C94 C95 -1.0(6) . . . . ?
C93 C94 C95 C96 0.8(6) . . . . ?
C93 C94 C95 C98 179.1(4) . . . . ?
C94 C95 C96 C97 0.4(7) . . . . ?
C98 C95 C96 C97 -178.0(4) . . . . ?
C95 C96 C97 C92 -1.3(7) . . . . ?
C93 C92 C97 C96 1.0(6) . . . . ?
N5 C92 C97 C96 -177.1(4) . . . . ?
C104 C99 C100 C101 1.8(6) . . . . ?
P6 C99 C100 C101 -175.5(4) . . . . ?
C99 C100 C101 C102 -1.5(7) . . . . ?
C100 C101 C102 C103 0.1(8) . . . . ?
C101 C102 C103 C104 1.0(7) . . . . ?
C102 C103 C104 C99 -0.7(7) . . . . ?
C100 C99 C104 C103 -0.7(6) . . . . ?
P6 C99 C104 C103 176.4(3) . . . . ?
C110 C105 C106 C107 1.5(6) . . . . ?
P6 C105 C106 C107 177.0(3) . . . . ?
C105 C106 C107 C108 -0.2(7) . . . . ?
C106 C107 C108 C109 -1.6(8) . . . . ?
C107 C108 C109 C110 2.0(8) . . . . ?
C108 C109 C110 C105 -0.6(8) . . . . ?
C106 C105 C110 C109 -1.1(7) . . . . ?
P6 C105 C110 C109 -176.7(4) . . . . ?
C116 C111 C112 C113 1.9(6) . . . . ?
N6 C111 C112 C113 -178.7(4) . . . . ?
C111 C112 C113 C114 -1.7(7) . . . . ?
C112 C113 C114 C115 0.2(6) . . . . ?
C112 C113 C114 C117 -179.7(4) . . . . ?
C113 C114 C115 C116 1.1(7) . . . . ?
C117 C114 C115 C116 -179.0(4) . . . . ?
C114 C115 C116 C111 -0.8(7) . . . . ?
C112 C111 C116 C115 -0.7(6) . . . . ?
N6 C111 C116 C115 179.9(4) . . . . ?
C130 C131 O132 C133 174.7(4) . . . . ?
C131 O132 C133 C134 165.8(4) . . . . ?
C18 C13 N1 P1 -155.0(3) . . . . ?
C14 C13 N1 P1 25.1(4) . . . . ?
C33 C32 N2 P2 5.9(6) . . . . ?
C37 C32 N2 P2 -175.3(3) . . . . ?
C52 C51 N3 P3 -3.4(5) . . . . ?
C56 C51 N3 P3 179.1(3) . . . . ?
C78 C73 N4 P4 169.7(3) . . . . ?
C74 C73 N4 P4 -13.9(4) . . . . ?
C93 C92 N5 P5 172.9(3) . . . . ?
C97 C92 N5 P5 -9.0(6) . . . . ?
C116 C111 N6 P6 177.8(3) . . . . ?
C112 C111 N6 P6 -1.7(6) . . . . ?
C13 N1 P1 C1 -155.0(3) . . . . ?
C13 N1 P1 C7 95.1(3) . . . . ?
C13 N1 P1 Ir1 -27.4(3) . . . . ?
C6 C1 P1 N1 0.4(4) . . . . ?
C2 C1 P1 N1 178.6(3) . . . . ?
C6 C1 P1 C7 110.4(4) . . . . ?
C2 C1 P1 C7 -71.4(4) . . . . ?
C6 C1 P1 Ir1 -114.1(3) . . . . ?
C2 C1 P1 Ir1 64.1(4) . . . . ?
C12 C7 P1 N1 -60.8(4) . . . . ?
C8 C7 P1 N1 115.7(4) . . . . ?
C12 C7 P1 C1 -169.6(4) . . . . ?
C8 C7 P1 C1 6.9(5) . . . . ?
C12 C7 P1 Ir1 52.1(4) . . . . ?
C8 C7 P1 Ir1 -131.4(4) . . . . ?
C32 N2 P2 C20 -62.3(4) . . . . ?
C32 N2 P2 C26 49.3(4) . . . . ?
C32 N2 P2 Ir1 170.5(3) . . . . ?
C21 C20 P2 N2 -6.3(4) . . . . ?
C25 C20 P2 N2 178.9(3) . . . . ?
C21 C20 P2 C26 -115.2(3) . . . . ?
C25 C20 P2 C26 69.9(4) . . . . ?
C21 C20 P2 Ir1 122.9(3) . . . . ?
C25 C20 P2 Ir1 -51.9(4) . . . . ?
C27 C26 P2 N2 -145.8(3) . . . . ?
C31 C26 P2 N2 41.8(3) . . . . ?
C27 C26 P2 C20 -35.1(4) . . . . ?
C31 C26 P2 C20 152.5(3) . . . . ?
C27 C26 P2 Ir1 88.7(3) . . . . ?
C31 C26 P2 Ir1 -83.7(3) . . . . ?
C51 N3 P3 C39 56.0(4) . . . . ?
C51 N3 P3 C45 -54.1(4) . . . . ?
C51 N3 P3 Ir1 174.2(3) . . . . ?
C44 C39 P3 N3 19.3(3) . . . . ?
C40 C39 P3 N3 -164.3(3) . . . . ?
C44 C39 P3 C45 127.5(3) . . . . ?
C40 C39 P3 C45 -56.1(3) . . . . ?
C44 C39 P3 Ir1 -99.3(3) . . . . ?
C40 C39 P3 Ir1 77.1(3) . . . . ?
C46 C45 P3 N3 130.2(3) . . . . ?
C50 C45 P3 N3 -49.9(3) . . . . ?
C46 C45 P3 C39 19.8(4) . . . . ?
C50 C45 P3 C39 -160.3(3) . . . . ?
C46 C45 P3 Ir1 -105.9(3) . . . . ?
C50 C45 P3 Ir1 74.0(3) . . . . ?
C73 N4 P4 C67 145.1(3) . . . . ?
C73 N4 P4 C61 -105.5(3) . . . . ?
C73 N4 P4 Ir2 17.1(3) . . . . ?
C68 C67 P4 N4 175.0(3) . . . . ?
C72 C67 P4 N4 -7.4(4) . . . . ?
C68 C67 P4 C61 65.8(3) . . . . ?
C72 C67 P4 C61 -116.7(3) . . . . ?
C68 C67 P4 Ir2 -68.9(3) . . . . ?
C72 C67 P4 Ir2 108.6(3) . . . . ?
C66 C61 P4 N4 -114.0(4) . . . . ?
C62 C61 P4 N4 62.1(3) . . . . ?
C66 C61 P4 C67 -5.1(4) . . . . ?
C62 C61 P4 C67 171.0(3) . . . . ?
C66 C61 P4 Ir2 132.2(3) . . . . ?
C62 C61 P4 Ir2 -51.7(3) . . . . ?
C92 N5 P5 C86 64.0(4) . . . . ?
C92 N5 P5 C80 -46.4(4) . . . . ?
C92 N5 P5 Ir2 -172.2(3) . . . . ?
C91 C86 P5 N5 3.7(4) . . . . ?
C87 C86 P5 N5 178.4(3) . . . . ?
C91 C86 P5 C80 112.4(3) . . . . ?
C87 C86 P5 C80 -72.8(3) . . . . ?
C91 C86 P5 Ir2 -122.0(3) . . . . ?
C87 C86 P5 Ir2 52.8(3) . . . . ?
C81 C80 P5 N5 137.5(4) . . . . ?
C85 C80 P5 N5 -45.8(4) . . . . ?
C81 C80 P5 C86 26.3(4) . . . . ?
C85 C80 P5 C86 -156.9(3) . . . . ?
C81 C80 P5 Ir2 -97.0(4) . . . . ?
C85 C80 P5 Ir2 79.8(3) . . . . ?
C111 N6 P6 C105 -61.3(4) . . . . ?
C111 N6 P6 C99 48.2(4) . . . . ?
C111 N6 P6 Ir2 178.5(3) . . . . ?
C110 C105 P6 N6 -10.7(4) . . . . ?
C106 C105 P6 N6 173.9(3) . . . . ?
C110 C105 P6 C99 -117.5(3) . . . . ?
C106 C105 P6 C99 67.0(4) . . . . ?
C110 C105 P6 Ir2 107.9(3) . . . . ?
C106 C105 P6 Ir2 -67.6(3) . . . . ?
C100 C99 P6 N6 38.8(3) . . . . ?
C104 C99 P6 N6 -138.3(3) . . . . ?
C100 C99 P6 C105 148.4(3) . . . . ?
C104 C99 P6 C105 -28.8(4) . . . . ?
C100 C99 P6 Ir2 -83.0(3) . . . . ?
C104 C99 P6 Ir2 99.9(3) . . . . ?

_refine_diff_density_max         3.415
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.129


