# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_ma177_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2208289'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_vrf_PLAT910_ma177_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 
RESPONSE: reflections effected by the beamstop were omitted. 
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H77 Br Ge Ir P3 Si4'
_chemical_formula_sum            'C33 H77 Br Ge Ir P3 Si4'
_chemical_formula_weight         1023.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.4185(2)
_cell_length_b                   19.3630(5)
_cell_length_c                   13.1703(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.8060(10)
_cell_angle_gamma                90
_cell_volume                     2400.68(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      32.03

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    4.447
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6357
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            46487
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.516
_diffrn_reflns_theta_max         32.077
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16308
_reflns_number_gt                15242
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.515(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16308
_refine_ls_number_parameters     417
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0511
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.58145(3) 0.18822(3) -0.24627(2) 0.02361(9) Uani 1 1 d . . . . .
Ir1 Ir 0.35415(2) 0.19488(2) 0.01979(2) 0.01041(3) Uani 1 1 d . . . . .
Ge1 Ge 0.35922(3) 0.19223(3) -0.15373(2) 0.01014(6) Uani 1 1 d . . . . .
P1 P 0.36435(12) 0.09632(5) 0.11290(7) 0.0206(2) Uani 1 1 d . . . . .
Si1 Si 0.35028(11) 0.00320(6) -0.33820(8) 0.0161(2) Uani 1 1 d . . . . .
C1 C 0.2299(3) 0.1859(2) -0.2750(2) 0.0103(7) Uani 1 1 d . . . . .
H100 H 0.193(5) 0.173(2) -0.015(3) 0.021(12) Uiso 1 1 d . . . . .
P2 P 0.25113(10) 0.27562(5) 0.11961(7) 0.01435(18) Uani 1 1 d . . . . .
Si2 Si 0.06497(11) 0.00841(5) -0.20341(8) 0.01412(19) Uani 1 1 d . . . . .
C2 C 0.1898(4) 0.24640(18) -0.3274(3) 0.0098(7) Uani 1 1 d . . . . .
P3 P 0.58759(10) 0.22964(5) 0.04657(7) 0.01597(18) Uani 1 1 d . . . . .
Si3 Si 0.10675(12) 0.37646(6) -0.25256(8) 0.0169(2) Uani 1 1 d . . . . .
C3 C 0.0944(4) 0.24189(19) -0.4116(3) 0.0119(7) Uani 1 1 d . . . . .
H3 H 0.067719 0.283005 -0.446637 0.014 Uiso 1 1 calc R U . . .
Si4 Si 0.37623(11) 0.35035(6) -0.39817(8) 0.0168(2) Uani 1 1 d . . . . .
C4 C 0.0379(4) 0.17913(16) -0.4454(2) 0.0118(7) Uani 1 1 d . . . . .
C5 C 0.0836(4) 0.11976(19) -0.3939(3) 0.0112(6) Uani 1 1 d . . . . .
H5 H 0.049510 0.076227 -0.417383 0.013 Uiso 1 1 calc R U . . .
C6 C 0.1769(4) 0.12139(18) -0.3096(3) 0.0095(7) Uani 1 1 d . . . . .
C7 C 0.2217(4) 0.05454(18) -0.2590(3) 0.0113(6) Uani 1 1 d . . . . .
H7 H 0.280315 0.069482 -0.198325 0.014 Uiso 1 1 calc R U . . .
C8 C 0.2492(4) 0.31655(18) -0.2996(3) 0.0121(6) Uani 1 1 d . . . . .
H8 H 0.311512 0.307643 -0.238113 0.015 Uiso 1 1 calc R U . . .
C9 C -0.0671(4) 0.17359(18) -0.5362(3) 0.0159(7) Uani 1 1 d . . . . .
C10 C -0.0008(5) 0.1309(3) -0.6209(3) 0.0300(10) Uani 1 1 d . . . . .
H10A H -0.069542 0.126083 -0.677938 0.045 Uiso 1 1 calc R U . . .
H10B H 0.024823 0.085009 -0.594763 0.045 Uiso 1 1 calc R U . . .
H10C H 0.084527 0.154276 -0.644145 0.045 Uiso 1 1 calc R U . . .
C11 C -0.2032(5) 0.1379(3) -0.5035(3) 0.0293(10) Uani 1 1 d . . . . .
H11A H -0.268784 0.133043 -0.562300 0.044 Uiso 1 1 calc R U . . .
H11B H -0.248008 0.165657 -0.451174 0.044 Uiso 1 1 calc R U . . .
H11C H -0.179921 0.092082 -0.476013 0.044 Uiso 1 1 calc R U . . .
C12 C -0.1058(6) 0.2447(2) -0.5810(4) 0.0351(11) Uani 1 1 d . . . . .
H12A H -0.168877 0.238634 -0.640979 0.053 Uiso 1 1 calc R U . . .
H12B H -0.019109 0.268526 -0.600542 0.053 Uiso 1 1 calc R U . . .
H12C H -0.154249 0.272135 -0.530061 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4151(5) 0.0571(2) -0.4444(3) 0.0244(9) Uani 1 1 d . . . . .
H13A H 0.487782 0.031599 -0.480550 0.037 Uiso 1 1 calc R U . . .
H13B H 0.455965 0.100018 -0.417005 0.037 Uiso 1 1 calc R U . . .
H13C H 0.335519 0.068007 -0.491400 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5017(5) -0.0229(3) -0.2502(3) 0.0302(10) Uani 1 1 d . . . . .
H14A H 0.564494 -0.054596 -0.285522 0.045 Uiso 1 1 calc R U . . .
H14B H 0.464251 -0.046042 -0.190453 0.045 Uiso 1 1 calc R U . . .
H14C H 0.555178 0.018212 -0.228614 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2722(5) -0.0775(2) -0.3939(4) 0.0302(10) Uani 1 1 d . . . . .
H15A H 0.346711 -0.104088 -0.426520 0.045 Uiso 1 1 calc R U . . .
H15B H 0.197733 -0.065534 -0.444459 0.045 Uiso 1 1 calc R U . . .
H15C H 0.231313 -0.105290 -0.339913 0.045 Uiso 1 1 calc R U . . .
C16 C -0.0585(5) -0.0339(2) -0.2999(3) 0.0264(9) Uani 1 1 d . . . . .
H16A H -0.137404 -0.055704 -0.265170 0.040 Uiso 1 1 calc R U . . .
H16B H -0.006518 -0.069139 -0.337202 0.040 Uiso 1 1 calc R U . . .
H16C H -0.095844 0.000951 -0.347566 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1356(4) -0.0600(2) -0.1137(3) 0.0219(8) Uani 1 1 d . . . . .
H17A H 0.056579 -0.081148 -0.078340 0.033 Uiso 1 1 calc R U . . .
H17B H 0.201994 -0.039015 -0.063906 0.033 Uiso 1 1 calc R U . . .
H17C H 0.185062 -0.095500 -0.152162 0.033 Uiso 1 1 calc R U . . .
C18 C -0.0418(5) 0.0717(2) -0.1312(3) 0.0259(9) Uani 1 1 d . . . . .
H18A H -0.111023 0.046869 -0.090832 0.039 Uiso 1 1 calc R U . . .
H18B H -0.092001 0.102734 -0.178915 0.039 Uiso 1 1 calc R U . . .
H18C H 0.021372 0.098698 -0.086012 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0094(5) 0.3281(2) -0.1536(3) 0.0277(10) Uani 1 1 d . . . . .
H19A H -0.050413 0.360124 -0.116371 0.041 Uiso 1 1 calc R U . . .
H19B H 0.077966 0.306174 -0.106172 0.041 Uiso 1 1 calc R U . . .
H19C H -0.050304 0.292500 -0.186229 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1947(5) 0.4555(2) -0.1958(3) 0.0285(9) Uani 1 1 d . . . . .
H20A H 0.123613 0.483586 -0.162018 0.043 Uiso 1 1 calc R U . . .
H20B H 0.237377 0.482625 -0.249735 0.043 Uiso 1 1 calc R U . . .
H20C H 0.268718 0.441392 -0.146130 0.043 Uiso 1 1 calc R U . . .
C21 C -0.0288(5) 0.4064(2) -0.3506(3) 0.0266(9) Uani 1 1 d . . . . .
H21A H -0.095312 0.438263 -0.319197 0.040 Uiso 1 1 calc R U . . .
H21B H -0.080891 0.366519 -0.378311 0.040 Uiso 1 1 calc R U . . .
H21C H 0.019277 0.430204 -0.405586 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4397(5) 0.2783(2) -0.4800(3) 0.0238(8) Uani 1 1 d . . . . .
H22A H 0.508166 0.296277 -0.527908 0.036 Uiso 1 1 calc R U . . .
H22B H 0.358719 0.257964 -0.517814 0.036 Uiso 1 1 calc R U . . .
H22C H 0.485559 0.242807 -0.437182 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5302(5) 0.3910(2) -0.3280(3) 0.0265(9) Uani 1 1 d . . . . .
H23A H 0.588152 0.416531 -0.375859 0.040 Uiso 1 1 calc R U . . .
H23B H 0.588087 0.355023 -0.294698 0.040 Uiso 1 1 calc R U . . .
H23C H 0.495187 0.422870 -0.276649 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2903(5) 0.4156(2) -0.4850(3) 0.0294(10) Uani 1 1 d . . . . .
H24A H 0.357336 0.429420 -0.536677 0.044 Uiso 1 1 calc R U . . .
H24B H 0.263051 0.456160 -0.445649 0.044 Uiso 1 1 calc R U . . .
H24C H 0.205523 0.395338 -0.518205 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4522(5) 0.0228(2) 0.0543(3) 0.0281(9) Uani 1 1 d . . . . .
H25A H 0.445565 -0.017683 0.098499 0.042 Uiso 1 1 calc R U . . .
H25B H 0.552402 0.033970 0.044637 0.042 Uiso 1 1 calc R U . . .
H25C H 0.405804 0.012780 -0.011719 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1943(6) 0.0581(2) 0.1429(4) 0.0384(12) Uani 1 1 d . . . . .
H26A H 0.210383 0.016681 0.184571 0.058 Uiso 1 1 calc R U . . .
H26B H 0.142826 0.045384 0.079838 0.058 Uiso 1 1 calc R U . . .
H26C H 0.138202 0.091492 0.180524 0.058 Uiso 1 1 calc R U . . .
C27 C 0.4550(7) 0.0957(2) 0.2382(3) 0.0430(14) Uani 1 1 d . . . . .
H27A H 0.449441 0.049339 0.267637 0.064 Uiso 1 1 calc R U . . .
H27B H 0.409161 0.128891 0.282748 0.064 Uiso 1 1 calc R U . . .
H27C H 0.554851 0.108517 0.231047 0.064 Uiso 1 1 calc R U . . .
C28 C 0.0588(4) 0.2673(2) 0.1285(3) 0.0220(8) Uani 1 1 d . . . . .
H28A H 0.023214 0.303827 0.172510 0.033 Uiso 1 1 calc R U . . .
H28B H 0.036018 0.222103 0.157149 0.033 Uiso 1 1 calc R U . . .
H28C H 0.014062 0.271592 0.060608 0.033 Uiso 1 1 calc R U . . .
C29 C 0.2967(4) 0.2823(2) 0.2556(3) 0.0242(9) Uani 1 1 d . . . . .
H29A H 0.239115 0.318564 0.285916 0.036 Uiso 1 1 calc R U . . .
H29B H 0.397624 0.293877 0.264771 0.036 Uiso 1 1 calc R U . . .
H29C H 0.277851 0.238100 0.288739 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2686(4) 0.3656(2) 0.0796(3) 0.0225(8) Uani 1 1 d . . . . .
H30A H 0.218748 0.395580 0.126655 0.034 Uiso 1 1 calc R U . . .
H30B H 0.227034 0.371114 0.010929 0.034 Uiso 1 1 calc R U . . .
H30C H 0.369343 0.378226 0.079777 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7244(4) 0.1658(2) 0.0202(3) 0.0282(9) Uani 1 1 d . . . . .
H31A H 0.817510 0.188421 0.020586 0.042 Uiso 1 1 calc R U . . .
H31B H 0.704579 0.144986 -0.046545 0.042 Uiso 1 1 calc R U . . .
H31C H 0.724518 0.129788 0.072490 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6469(4) 0.2598(3) 0.1731(3) 0.0260(9) Uani 1 1 d . . . . .
H32A H 0.749364 0.268777 0.173522 0.039 Uiso 1 1 calc R U . . .
H32B H 0.626669 0.224296 0.223643 0.039 Uiso 1 1 calc R U . . .
H32C H 0.596494 0.302403 0.189606 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6443(4) 0.3042(2) -0.0270(3) 0.0252(9) Uani 1 1 d . . . . .
H33A H 0.744924 0.313655 -0.011437 0.038 Uiso 1 1 calc R U . . .
H33B H 0.587504 0.344613 -0.009291 0.038 Uiso 1 1 calc R U . . .
H33C H 0.631034 0.294382 -0.099649 0.038 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
Br1 Ge1 2.4563(4) . ?
Ir1 P1 2.2687(10) . ?
Ir1 P2 2.2791(9) . ?
Ir1 Ge1 2.2879(3) . ?
Ir1 P3 2.3158(9) . ?
Ir1 H100 1.63(4) . ?
Ge1 C1 1.982(3) . ?
P1 C26 1.819(5) . ?
P1 C25 1.830(4) . ?
P1 C27 1.834(5) . ?
Si1 C13 1.863(4) . ?
Si1 C15 1.867(5) . ?
Si1 C14 1.878(5) . ?
Si1 C7 1.903(3) . ?
C1 C2 1.405(5) . ?
C1 C6 1.415(5) . ?
P2 C28 1.826(4) . ?
P2 C30 1.829(4) . ?
P2 C29 1.833(4) . ?
Si2 C18 1.865(4) . ?
Si2 C17 1.883(4) . ?
Si2 C16 1.883(4) . ?
Si2 C7 1.893(4) . ?
C2 C3 1.408(5) . ?
C2 C8 1.510(5) . ?
P3 C31 1.827(4) . ?
P3 C33 1.828(4) . ?
P3 C32 1.836(4) . ?
Si3 C19 1.869(5) . ?
Si3 C21 1.879(5) . ?
Si3 C20 1.883(4) . ?
Si3 C8 1.892(4) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
Si4 C23 1.869(4) . ?
Si4 C24 1.871(4) . ?
Si4 C22 1.873(4) . ?
Si4 C8 1.909(4) . ?
C4 C5 1.396(5) . ?
C4 C9 1.531(5) . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.510(5) . ?
C7 H7 1.0000 . ?
C8 H8 1.0000 . ?
C9 C11 1.530(6) . ?
C9 C12 1.537(6) . ?
C9 C10 1.537(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ir1 P2 106.07(3) . . ?
P1 Ir1 Ge1 121.28(3) . . ?
P2 Ir1 Ge1 127.89(3) . . ?
P1 Ir1 P3 97.95(4) . . ?
P2 Ir1 P3 97.59(3) . . ?
Ge1 Ir1 P3 96.26(2) . . ?
P1 Ir1 H100 87.7(14) . . ?
P2 Ir1 H100 85.7(14) . . ?
Ge1 Ir1 H100 76.4(13) . . ?
P3 Ir1 H100 172.4(14) . . ?
C1 Ge1 Ir1 140.79(8) . . ?
C1 Ge1 Br1 96.31(8) . . ?
Ir1 Ge1 Br1 122.771(15) . . ?
C26 P1 C25 100.8(2) . . ?
C26 P1 C27 100.9(3) . . ?
C25 P1 C27 99.8(2) . . ?
C26 P1 Ir1 115.95(18) . . ?
C25 P1 Ir1 115.99(14) . . ?
C27 P1 Ir1 120.16(16) . . ?
C13 Si1 C15 108.0(2) . . ?
C13 Si1 C14 110.7(2) . . ?
C15 Si1 C14 107.4(2) . . ?
C13 Si1 C7 110.35(17) . . ?
C15 Si1 C7 113.77(18) . . ?
C14 Si1 C7 106.64(18) . . ?
C2 C1 C6 119.4(3) . . ?
C2 C1 Ge1 119.5(3) . . ?
C6 C1 Ge1 121.0(3) . . ?
C28 P2 C30 101.6(2) . . ?
C28 P2 C29 98.39(19) . . ?
C30 P2 C29 101.2(2) . . ?
C28 P2 Ir1 114.70(14) . . ?
C30 P2 Ir1 116.32(13) . . ?
C29 P2 Ir1 121.41(14) . . ?
C18 Si2 C17 109.2(2) . . ?
C18 Si2 C16 107.4(2) . . ?
C17 Si2 C16 108.4(2) . . ?
C18 Si2 C7 109.10(18) . . ?
C17 Si2 C7 108.09(17) . . ?
C16 Si2 C7 114.64(18) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 C8 122.6(3) . . ?
C3 C2 C8 118.0(3) . . ?
C31 P3 C33 102.4(2) . . ?
C31 P3 C32 101.0(2) . . ?
C33 P3 C32 98.3(2) . . ?
C31 P3 Ir1 116.51(15) . . ?
C33 P3 Ir1 116.17(14) . . ?
C32 P3 Ir1 119.42(13) . . ?
C19 Si3 C21 107.3(2) . . ?
C19 Si3 C20 110.5(2) . . ?
C21 Si3 C20 107.6(2) . . ?
C19 Si3 C8 106.81(19) . . ?
C21 Si3 C8 115.95(18) . . ?
C20 Si3 C8 108.71(18) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C23 Si4 C24 109.4(2) . . ?
C23 Si4 C22 110.0(2) . . ?
C24 Si4 C22 106.9(2) . . ?
C23 Si4 C8 107.55(17) . . ?
C24 Si4 C8 112.27(19) . . ?
C22 Si4 C8 110.75(17) . . ?
C3 C4 C5 117.0(3) . . ?
C3 C4 C9 122.8(3) . . ?
C5 C4 C9 120.2(3) . . ?
C6 C5 C4 123.0(3) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 119.5(3) . . ?
C1 C6 C7 121.6(3) . . ?
C6 C7 Si2 111.4(2) . . ?
C6 C7 Si1 112.3(2) . . ?
Si2 C7 Si1 118.89(18) . . ?
C6 C7 H7 104.2 . . ?
Si2 C7 H7 104.2 . . ?
Si1 C7 H7 104.2 . . ?
C2 C8 Si3 111.7(2) . . ?
C2 C8 Si4 112.2(2) . . ?
Si3 C8 Si4 118.58(18) . . ?
C2 C8 H8 104.2 . . ?
Si3 C8 H8 104.2 . . ?
Si4 C8 H8 104.2 . . ?
C11 C9 C4 109.7(3) . . ?
C11 C9 C12 108.8(4) . . ?
C4 C9 C12 112.1(3) . . ?
C11 C9 C10 108.9(3) . . ?
C4 C9 C10 109.7(3) . . ?
C12 C9 C10 107.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         1.913
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_MA172_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2208298'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C33 H77 Ir P3 Si4 Sn, C5 H12'
_chemical_formula_sum            'C70 H101 B F24 Ir P3 Si4 Sn'
_chemical_formula_weight         1925.52

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sn Sn -0.6537 1.4246 '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'
H H 0.0000 0.0000 '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                   13.2398(2)
_cell_length_b                   17.9186(3)
_cell_length_c                   19.4299(3)
_cell_angle_alpha                79.5280(10)
_cell_angle_beta                 77.9630(10)
_cell_angle_gamma                87.0490(10)
_cell_volume                     4432.65(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9017
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.40

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             1940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    1.976
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            70740
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             20160
_reflns_number_gt                17043
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+21.9745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20160
_refine_ls_number_parameters     985
_refine_ls_number_restraints     371
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.053
_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
P1 P 0.40041(10) 0.80238(8) 0.62876(7) 0.0294(3) Uani 1 1 d . . . . .
Si1 Si 0.23782(12) 0.89481(9) 0.90053(8) 0.0323(3) Uani 1 1 d . . . . .
P2 P 0.46634(12) 0.60009(8) 0.70467(10) 0.0399(4) Uani 1 1 d D . . . .
Si2 Si 0.19240(11) 0.71542(9) 0.97075(9) 0.0331(3) Uani 1 1 d . . . . .
C2 C 0.5608(4) 0.7603(3) 0.9596(3) 0.0251(10) Uani 1 1 d . . . . .
P3 P 0.65461(10) 0.73654(8) 0.63241(7) 0.0279(3) Uani 1 1 d . . . . .
Si3 Si 0.69867(13) 0.63500(11) 0.95640(11) 0.0497(5) Uani 1 1 d . . . . .
C3 C 0.5451(4) 0.7729(3) 1.0300(3) 0.0294(11) Uani 1 1 d . . . . .
H3 H 0.601529 0.766688 1.053852 0.035 Uiso 1 1 calc R U . . .
Si4 Si 0.76530(12) 0.81554(10) 0.91189(9) 0.0372(4) Uani 1 1 d . . . . .
F4 F 1.1613(3) 0.54069(17) 0.5203(2) 0.0493(10) Uani 1 1 d . . . . .
C4 C 0.4481(4) 0.7945(3) 1.0661(3) 0.0279(10) Uani 1 1 d . . . . .
F5 F 1.1825(4) 0.4586(2) 0.4514(2) 0.0669(10) Uani 1 1 d . . . . .
C5 C 0.3663(4) 0.8022(3) 1.0300(3) 0.0248(10) Uani 1 1 d . . . . .
H5 H 0.300148 0.817054 1.053713 0.030 Uiso 1 1 calc R U . . .
F6 F 1.2499(2) 0.4390(2) 0.5433(2) 0.0427(8) Uani 1 1 d . . . . .
C6 C 0.3784(4) 0.7887(3) 0.9605(3) 0.0237(10) Uani 1 1 d . . . . .
F7 F 1.3256(3) 0.1513(3) 0.6052(3) 0.0868(18) Uani 1 1 d . . . . .
C7 C 0.2862(4) 0.7938(3) 0.9249(3) 0.0255(10) Uani 1 1 d . . . . .
H7 H 0.315590 0.779022 0.877404 0.031 Uiso 1 1 calc R U . . .
F8 F 1.2754(3) 0.0692(4) 0.5562(3) 0.0831(17) Uani 1 1 d . . . . .
C8 C 0.6683(4) 0.7379(3) 0.9224(3) 0.0273(10) Uani 1 1 d . . . . .
H8 H 0.660607 0.737850 0.872300 0.033 Uiso 1 1 calc R U . . .
F9 F 1.3016(3) 0.0384(3) 0.6609(2) 0.0724(15) Uani 1 1 d . . . . .
C9 C 0.4312(4) 0.8106(4) 1.1427(3) 0.0408(14) Uani 1 1 d . . . . .
F10 F 0.9222(3) 0.0165(2) 0.8339(2) 0.0571(11) Uani 1 1 d . . . . .
C10 C 0.3941(7) 0.8934(5) 1.1430(4) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.446833 0.927627 1.112093 0.095 Uiso 1 1 calc R U . . .
H10B H 0.382132 0.903850 1.191858 0.095 Uiso 1 1 calc R U . . .
H10C H 0.329631 0.901353 1.125223 0.095 Uiso 1 1 calc R U . . .
F11 F 1.0275(3) 0.0835(3) 0.86436(19) 0.0587(11) Uani 1 1 d . . . . .
C11 C 0.3485(5) 0.7591(5) 1.1912(3) 0.0494(17) Uani 1 1 d . . . . .
H11A H 0.283025 0.769693 1.175026 0.074 Uiso 1 1 calc R U . . .
H11B H 0.339880 0.768237 1.240320 0.074 Uiso 1 1 calc R U . . .
H11C H 0.368974 0.705991 1.189589 0.074 Uiso 1 1 calc R U . . .
F12 F 0.8832(3) 0.1310(3) 0.84415(18) 0.0620(12) Uani 1 1 d . . . . .
C12 C 0.5301(5) 0.7996(6) 1.1728(4) 0.065(2) Uani 1 1 d . . . . .
H12A H 0.555832 0.747415 1.172344 0.098 Uiso 1 1 calc R U . . .
H12B H 0.515210 0.809380 1.221919 0.098 Uiso 1 1 calc R U . . .
H12C H 0.582479 0.835047 1.143228 0.098 Uiso 1 1 calc R U . . .
C13 C 0.1933(7) 0.9435(4) 0.9786(3) 0.060(2) Uani 1 1 d . . . . .
H13A H 0.173509 0.996070 0.961846 0.090 Uiso 1 1 calc R U . . .
H13B H 0.249370 0.943148 1.004582 0.090 Uiso 1 1 calc R U . . .
H13C H 0.133692 0.916957 1.010411 0.090 Uiso 1 1 calc R U . . .
C14 C 0.1289(5) 0.8912(4) 0.8528(4) 0.0471(16) Uani 1 1 d . . . . .
H14A H 0.112559 0.942596 0.830222 0.071 Uiso 1 1 calc R U . . .
H14B H 0.067830 0.869750 0.887203 0.071 Uiso 1 1 calc R U . . .
H14C H 0.149411 0.859260 0.816114 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3481(5) 0.9498(4) 0.8398(3) 0.0447(15) Uani 1 1 d . . . . .
H15A H 0.372459 0.925761 0.797831 0.067 Uiso 1 1 calc R U . . .
H15B H 0.404441 0.950596 0.865339 0.067 Uiso 1 1 calc R U . . .
H15C H 0.325035 1.001932 0.824592 0.067 Uiso 1 1 calc R U . . .
F16 F 1.0215(4) 0.3588(3) 0.2631(3) 0.0852(18) Uani 1 1 d . . . . .
C16 C 0.1001(8) 0.7416(5) 1.0501(6) 0.090(2) Uani 1 1 d . . . . .
H16A H 0.061141 0.787438 1.034975 0.134 Uiso 1 1 calc R U . . .
H16B H 0.138781 0.751157 1.085451 0.134 Uiso 1 1 calc R U . . .
H16C H 0.052244 0.699826 1.071491 0.134 Uiso 1 1 calc R U . . .
F17 F 0.8769(5) 0.3161(2) 0.2645(2) 0.0792(17) Uani 1 1 d . . . . .
C17 C 0.1176(9) 0.6920(6) 0.9062(6) 0.090(2) Uani 1 1 d . . . . .
H17A H 0.165453 0.678059 0.864589 0.135 Uiso 1 1 calc R U . . .
H17B H 0.075993 0.736229 0.890694 0.135 Uiso 1 1 calc R U . . .
H17C H 0.072038 0.649292 0.929396 0.135 Uiso 1 1 calc R U . . .
F18 F 0.8872(3) 0.39565(17) 0.33076(17) 0.0402(8) Uani 1 1 d . . . . .
C18 C 0.2682(6) 0.6290(4) 0.9997(5) 0.060(2) Uani 1 1 d . . . . .
H18A H 0.315008 0.614530 0.957948 0.089 Uiso 1 1 calc R U . . .
H18B H 0.220854 0.587313 1.022727 0.089 Uiso 1 1 calc R U . . .
H18C H 0.308436 0.639774 1.033666 0.089 Uiso 1 1 calc R U . . .
F19 F 0.5230(3) 0.0436(2) 0.6790(3) 0.0801(16) Uani 1 1 d . . . . .
C19 C 0.6853(8) 0.6138(6) 1.0540(5) 0.092(4) Uani 1 1 d . . . . .
H19A H 0.698694 0.559612 1.069009 0.138 Uiso 1 1 calc R U . . .
H19B H 0.614984 0.626827 1.076864 0.138 Uiso 1 1 calc R U . . .
H19C H 0.734944 0.643657 1.068189 0.138 Uiso 1 1 calc R U . . .
F20 F 0.6384(4) 0.0180(2) 0.5903(2) 0.0706(13) Uani 1 1 d . . . . .
C20 C 0.6018(7) 0.5755(4) 0.9312(7) 0.086(3) Uani 1 1 d . . . . .
H20A H 0.603808 0.588821 0.879691 0.128 Uiso 1 1 calc R U . . .
H20B H 0.532255 0.585419 0.957484 0.128 Uiso 1 1 calc R U . . .
H20C H 0.619339 0.521558 0.943291 0.128 Uiso 1 1 calc R U . . .
F21 F 0.6717(3) 0.00637(19) 0.6928(2) 0.0478(9) Uani 1 1 d . . . . .
C1 C 0.4774(4) 0.7686(3) 0.9250(2) 0.0223(9) Uani 1 1 d . . . . .
B1 B 0.9262(4) 0.2341(3) 0.5746(3) 0.0172(9) Uani 1 1 d . . . . .
C21 C 0.8278(6) 0.6070(4) 0.9092(5) 0.073(3) Uani 1 1 d . . . . .
H21A H 0.832973 0.621623 0.857513 0.109 Uiso 1 1 calc R U . . .
H21B H 0.837260 0.551963 0.921402 0.109 Uiso 1 1 calc R U . . .
H21C H 0.881293 0.632747 0.923855 0.109 Uiso 1 1 calc R U . . .
F22 F 0.5853(3) 0.3907(3) 0.5600(3) 0.0792(16) Uani 1 1 d . . . . .
C22 C 0.8649(6) 0.8092(5) 0.8306(5) 0.0602(14) Uani 1 1 d . . . . .
H22A H 0.832058 0.815130 0.789119 0.090 Uiso 1 1 calc R U . . .
H22B H 0.900090 0.759701 0.836344 0.090 Uiso 1 1 calc R U . . .
H22C H 0.915329 0.849556 0.823290 0.090 Uiso 1 1 calc R U . . .
F23 F 0.5138(4) 0.3512(3) 0.6673(2) 0.0636(12) Uani 1 1 d . . . . .
C23 C 0.8296(6) 0.8075(7) 0.9905(4) 0.077(3) Uani 1 1 d . . . . .
H23A H 0.864221 0.757827 0.997734 0.116 Uiso 1 1 calc R U . . .
H23B H 0.777505 0.812638 1.033343 0.116 Uiso 1 1 calc R U . . .
H23C H 0.880583 0.847676 0.981298 0.116 Uiso 1 1 calc R U . . .
F24 F 0.4630(3) 0.3142(3) 0.5829(3) 0.0755(15) Uani 1 1 d . . . . .
C24 C 0.6970(6) 0.9082(4) 0.8999(5) 0.068(2) Uani 1 1 d . . . . .
H24A H 0.746758 0.949184 0.890836 0.102 Uiso 1 1 calc R U . . .
H24B H 0.645247 0.912088 0.943282 0.102 Uiso 1 1 calc R U . . .
H24C H 0.662720 0.912265 0.859233 0.102 Uiso 1 1 calc R U . . .
C25 C 0.4613(5) 0.8836(4) 0.5683(4) 0.0525(17) Uani 1 1 d . . . . .
H25A H 0.518912 0.866476 0.533888 0.079 Uiso 1 1 calc R U . . .
H25B H 0.487292 0.916699 0.595481 0.079 Uiso 1 1 calc R U . . .
H25C H 0.410818 0.911629 0.542710 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2854(5) 0.8463(4) 0.6743(4) 0.0488(17) Uani 1 1 d . . . . .
H26A H 0.247464 0.873816 0.639061 0.073 Uiso 1 1 calc R U . . .
H26B H 0.305234 0.881784 0.701915 0.073 Uiso 1 1 calc R U . . .
H26C H 0.241270 0.806983 0.706700 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3454(6) 0.7566(4) 0.5691(3) 0.0481(16) Uani 1 1 d . . . . .
H27A H 0.312034 0.794916 0.538004 0.072 Uiso 1 1 calc R U . . .
H27B H 0.294162 0.719544 0.597303 0.072 Uiso 1 1 calc R U . . .
H27C H 0.400375 0.730591 0.539698 0.072 Uiso 1 1 calc R U . . .
C31 C 0.7120(5) 0.8292(4) 0.6169(4) 0.0555(19) Uani 1 1 d . . . . .
H31A H 0.780651 0.828337 0.586042 0.083 Uiso 1 1 calc R U . . .
H31B H 0.718329 0.842207 0.662683 0.083 Uiso 1 1 calc R U . . .
H31C H 0.668172 0.867103 0.593678 0.083 Uiso 1 1 calc R U . . .
C32 C 0.6684(5) 0.7172(4) 0.5420(3) 0.0431(14) Uani 1 1 d . . . . .
H32A H 0.620366 0.749830 0.517439 0.065 Uiso 1 1 calc R U . . .
H32B H 0.652759 0.663850 0.544154 0.065 Uiso 1 1 calc R U . . .
H32C H 0.739334 0.727504 0.515826 0.065 Uiso 1 1 calc R U . . .
C33 C 0.7558(5) 0.6775(5) 0.6661(4) 0.058(2) Uani 1 1 d . . . . .
H33A H 0.821345 0.686878 0.631685 0.087 Uiso 1 1 calc R U . . .
H33B H 0.737892 0.623956 0.672670 0.087 Uiso 1 1 calc R U . . .
H33C H 0.762550 0.690008 0.711929 0.087 Uiso 1 1 calc R U . . .
C34 C 0.9553(3) 0.3173(2) 0.5882(2) 0.0180(8) Uani 1 1 d . . . . .
C35 C 1.0401(3) 0.3593(2) 0.5466(2) 0.0193(9) Uani 1 1 d . . . . .
H35 H 1.078822 0.341575 0.505670 0.023 Uiso 1 1 calc R U . . .
C36 C 1.0692(4) 0.4265(3) 0.5637(3) 0.0239(10) Uani 1 1 d . . . . .
C37 C 1.0146(4) 0.4545(3) 0.6226(3) 0.0274(10) Uani 1 1 d . . . . .
H37 H 1.034089 0.500334 0.634012 0.033 Uiso 1 1 calc R U . . .
C38 C 0.9304(4) 0.4138(3) 0.6648(3) 0.0260(10) Uani 1 1 d D U . . .
C39 C 0.9025(4) 0.3466(3) 0.6483(2) 0.0204(9) Uani 1 1 d . . . . .
H39 H 0.845586 0.319388 0.678711 0.024 Uiso 1 1 calc R U . . .
C40 C 0.8667(4) 0.4418(3) 0.7286(3) 0.0384(12) Uani 1 1 d D U . . .
F1A F 0.9027(4) 0.5007(3) 0.7440(3) 0.0669(10) Uani 0.9109(9) 1 d D U P A 1
F2A F 0.8478(4) 0.3887(3) 0.7865(2) 0.0623(13) Uani 0.9109(9) 1 d D U P A 1
F3A F 0.7710(4) 0.4619(4) 0.7185(3) 0.0847(18) Uani 0.9109(9) 1 d D U P A 1
F4A F 0.789(3) 0.401(2) 0.7667(19) 0.0706(13) Uani 0.0891(9) 1 d D U P A 2
F5A F 0.829(3) 0.5112(12) 0.710(3) 0.0801(16) Uani 0.0891(9) 1 d D U P A 2
F6A F 0.930(3) 0.456(2) 0.7715(18) 0.0478(9) Uani 0.0891(9) 1 d D U P A 2
C41 C 1.1646(4) 0.4661(3) 0.5198(3) 0.0277(11) Uani 1 1 d . . . . .
C42 C 0.9912(3) 0.1755(2) 0.6251(2) 0.0179(8) Uani 1 1 d . . . . .
C43 C 1.0941(4) 0.1550(2) 0.6010(2) 0.0209(9) Uani 1 1 d . . . . .
H43 H 1.125077 0.170319 0.552008 0.025 Uiso 1 1 calc R U . . .
C44 C 1.1524(4) 0.1128(3) 0.6466(3) 0.0238(10) Uani 1 1 d . . . . .
C45 C 1.1110(4) 0.0905(3) 0.7189(3) 0.0252(10) Uani 1 1 d . . . . .
H45 H 1.150964 0.062383 0.750353 0.030 Uiso 1 1 calc R U . . .
C46 C 1.0090(4) 0.1108(3) 0.7435(2) 0.0232(9) Uani 1 1 d . . . . .
C47 C 0.9506(4) 0.1517(3) 0.6977(2) 0.0208(9) Uani 1 1 d . . . . .
H47 H 0.880756 0.163955 0.716321 0.025 Uiso 1 1 calc R U . . .
C48 C 0.9607(4) 0.0857(3) 0.8211(3) 0.0356(12) Uani 1 1 d . . . . .
C49 C 1.2624(4) 0.0918(4) 0.6179(3) 0.0380(13) Uani 1 1 d . . . . .
C50 C 0.9545(3) 0.2240(2) 0.4904(2) 0.0169(8) Uani 1 1 d . . . . .
C51 C 0.9402(3) 0.2830(2) 0.4347(2) 0.0189(9) Uani 1 1 d . . . . .
H51 H 0.923231 0.332357 0.445325 0.023 Uiso 1 1 calc R U . . .
C52 C 0.9500(3) 0.2718(3) 0.3650(2) 0.0198(9) Uani 1 1 d . . . . .
C53 C 0.9746(4) 0.2003(3) 0.3469(2) 0.0221(9) Uani 1 1 d . . . . .
H53 H 0.981656 0.192348 0.299065 0.027 Uiso 1 1 calc R U . . .
C54 C 0.9884(4) 0.1415(3) 0.4010(2) 0.0222(9) Uani 1 1 d D U . . .
C55 C 0.9788(4) 0.1526(3) 0.4711(2) 0.0209(9) Uani 1 1 d . . . . .
H55 H 0.989048 0.110688 0.506797 0.025 Uiso 1 1 calc R U . . .
C56 C 1.0117(5) 0.0628(3) 0.3847(3) 0.0391(12) Uani 1 1 d D U . . .
F1B F 1.0972(4) 0.0327(3) 0.4043(3) 0.0648(14) Uani 0.9109(9) 1 d D U P A 1
F2B F 1.0106(5) 0.0576(2) 0.3180(2) 0.0738(15) Uani 0.9109(9) 1 d D U P A 1
F3B F 0.9387(4) 0.0139(2) 0.4233(3) 0.0545(11) Uani 0.9109(9) 1 d D U P A 1
F4B F 0.937(2) 0.021(2) 0.379(2) 0.0738(15) Uani 0.0891(9) 1 d D U P A 2
F5B F 1.061(4) 0.022(3) 0.433(2) 0.090(10) Uani 0.0891(9) 1 d D U P A 2
F6B F 1.084(3) 0.066(2) 0.3239(15) 0.0648(14) Uani 0.0891(9) 1 d D U P A 2
C57 C 0.9348(4) 0.3354(3) 0.3070(3) 0.0306(11) Uani 1 1 d . . . . .
C58 C 0.8014(3) 0.2193(3) 0.5977(2) 0.0186(9) Uani 1 1 d . . . . .
C59 C 0.7276(4) 0.2784(3) 0.5931(2) 0.0212(9) Uani 1 1 d . . . . .
H59 H 0.750401 0.329359 0.579082 0.025 Uiso 1 1 calc R U . . .
C60 C 0.6220(4) 0.2643(3) 0.6085(2) 0.0240(10) Uani 1 1 d . . . . .
C61 C 0.5857(4) 0.1906(3) 0.6273(3) 0.0261(10) Uani 1 1 d . . . . .
H61 H 0.513716 0.180978 0.637393 0.031 Uiso 1 1 calc R U . . .
C62 C 0.6567(4) 0.1314(3) 0.6312(3) 0.0239(10) Uani 1 1 d . . . . .
C63 C 0.7623(4) 0.1455(3) 0.6167(2) 0.0210(9) Uani 1 1 d . . . . .
H63 H 0.809277 0.103774 0.619789 0.025 Uiso 1 1 calc R U . . .
C64 C 0.5470(4) 0.3297(3) 0.6051(3) 0.0347(12) Uani 1 1 d . . . . .
C65 C 0.6213(4) 0.0505(3) 0.6487(3) 0.0352(12) Uani 1 1 d . . . . .
C100 C 1.2068(11) 0.2892(7) 0.7149(7) 0.117(4) Uani 1 1 d . . . . .
H10D H 1.137370 0.280101 0.708269 0.176 Uiso 1 1 calc R U . . .
H10E H 1.225685 0.248954 0.751626 0.176 Uiso 1 1 calc R U . . .
H10F H 1.256409 0.289393 0.669781 0.176 Uiso 1 1 calc R U . . .
C101 C 1.2080(8) 0.3626(7) 0.7375(6) 0.089(3) Uani 1 1 d . . . . .
H10G H 1.194327 0.403164 0.698453 0.107 Uiso 1 1 calc R U . . .
H10H H 1.277873 0.370583 0.745359 0.107 Uiso 1 1 calc R U . . .
C102 C 1.1293(7) 0.3698(6) 0.8054(5) 0.076(3) Uani 1 1 d . . . . .
H10I H 1.059857 0.358666 0.798709 0.091 Uiso 1 1 calc R U . . .
H10J H 1.145713 0.331551 0.845263 0.091 Uiso 1 1 calc R U . . .
C103 C 1.1269(8) 0.4482(6) 0.8254(6) 0.085(3) Uani 1 1 d . . . . .
H10K H 1.197197 0.460002 0.830057 0.102 Uiso 1 1 calc R U . . .
H10L H 1.108361 0.486126 0.786003 0.102 Uiso 1 1 calc R U . . .
C104 C 1.0520(10) 0.4566(8) 0.8942(8) 0.118(4) Uani 1 1 d . . . . .
H10M H 1.057509 0.507598 0.904558 0.176 Uiso 1 1 calc R U . . .
H10N H 1.068710 0.418682 0.933466 0.176 Uiso 1 1 calc R U . . .
H10O H 0.981443 0.449014 0.888916 0.176 Uiso 1 1 calc R U . . .
Ir1 Ir 0.48840(2) 0.72583(2) 0.70376(2) 0.02134(7) Uani 0.9109(9) 1 d D . P A 1
Sn1 Sn 0.50948(3) 0.76023(2) 0.81436(2) 0.02725(11) Uani 0.9109(9) 1 d . . P A
1
C28 C 0.4130(10) 0.5752(6) 0.6347(7) 0.090(2) Uani 0.9109(9) 1 d . . P A 1
H28A H 0.361055 0.613364 0.622145 0.135 Uiso 0.9109(9) 1 calc R U P A 1
H28B H 0.380602 0.525410 0.650895 0.135 Uiso 0.9109(9) 1 calc R U P A 1
H28C H 0.468112 0.573233 0.592621 0.135 Uiso 0.9109(9) 1 calc R U P A 1
C29 C 0.3628(8) 0.5602(6) 0.7728(7) 0.090(2) Uani 0.9109(9) 1 d . U P A 1
H29A H 0.297159 0.574373 0.757785 0.134 Uiso 0.9109(9) 1 calc R U P A 1
H29B H 0.363475 0.579301 0.816854 0.134 Uiso 0.9109(9) 1 calc R U P A 1
H29C H 0.370406 0.504753 0.781451 0.134 Uiso 0.9109(9) 1 calc R U P A 1
C30 C 0.5690(6) 0.5361(5) 0.7096(5) 0.0602(14) Uani 0.9109(9) 1 d . . P A 1
H30A H 0.633244 0.560518 0.682493 0.090 Uiso 0.9109(9) 1 calc R U P A 1
H30B H 0.557208 0.491718 0.689525 0.090 Uiso 0.9109(9) 1 calc R U P A 1
H30C H 0.574448 0.519944 0.759729 0.090 Uiso 0.9109(9) 1 calc R U P A 1
Ir2 Ir 0.5189(3) 0.7166(2) 0.70909(18) 0.02134(7) Uani 0.0891(9) 1 d D . P A 2
Sn2 Sn 0.4781(3) 0.7143(3) 0.8308(2) 0.02725(11) Uani 0.0891(9) 1 d . . P A 2
C128 C 0.523(4) 0.560(3) 0.6257(19) 0.0248(10) Uani 0.0891(9) 1 d D . P A 2
H12D H 0.597693 0.569022 0.613163 0.037 Uiso 0.0891(9) 1 calc R U P A 2
H12E H 0.511520 0.504807 0.635611 0.037 Uiso 0.0891(9) 1 calc R U P A 2
H12F H 0.491277 0.583246 0.585727 0.037 Uiso 0.0891(9) 1 calc R U P A 2
C129 C 0.336(2) 0.572(4) 0.710(4) 0.0488(17) Uani 0.0891(9) 1 d D . P A 2
H12G H 0.290449 0.589554 0.751267 0.073 Uiso 0.0891(9) 1 calc R U P A 2
H12H H 0.312556 0.595354 0.666302 0.073 Uiso 0.0891(9) 1 calc R U P A 2
H12I H 0.332799 0.516916 0.716186 0.073 Uiso 0.0891(9) 1 calc R U P A 2
C130 C 0.513(4) 0.528(3) 0.770(2) 0.0279(10) Uani 0.0891(9) 1 d D . P A 2
H13D H 0.584519 0.538336 0.771259 0.042 Uiso 0.0891(9) 1 calc R U P A 2
H13E H 0.469595 0.528518 0.817864 0.042 Uiso 0.0891(9) 1 calc R U P A 2
H13F H 0.509606 0.477687 0.757590 0.042 Uiso 0.0891(9) 1 calc R U P A 2
H100 H 0.368(2) 0.712(6) 0.752(4) 0.12(4) 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
P1 C25 1.803(7) . ?
P1 C26 1.814(6) . ?
P1 C27 1.819(6) . ?
P1 Ir1 2.2759(15) . ?
P1 Ir2 2.676(4) . ?
Si1 C13 1.861(7) . ?
Si1 C15 1.871(6) . ?
Si1 C14 1.880(7) . ?
Si1 C7 1.899(5) . ?
P2 C30 1.740(8) . ?
P2 C29 1.773(9) . ?
P2 C28 1.789(10) . ?
P2 C129 1.80(2) . ?
P2 C128 1.821(19) . ?
P2 C130 1.827(19) . ?
P2 Ir2 2.256(4) . ?
P2 Ir1 2.2832(15) . ?
Si2 C18 1.865(7) . ?
Si2 C17 1.867(9) . ?
Si2 C16 1.873(9) . ?
Si2 C7 1.890(5) . ?
C2 C1 1.396(7) . ?
C2 C3 1.398(7) . ?
C2 C8 1.526(7) . ?
P3 C31 1.810(6) . ?
P3 C33 1.818(7) . ?
P3 C32 1.822(6) . ?
P3 Ir2 2.081(4) . ?
P3 Ir1 2.3400(13) . ?
Si3 C19 1.838(9) . ?
Si3 C21 1.854(7) . ?
Si3 C8 1.894(5) . ?
Si3 C20 1.902(9) . ?
C3 C4 1.401(7) . ?
C3 H3 0.9500 . ?
Si4 C24 1.849(8) . ?
Si4 C22 1.851(8) . ?
Si4 C23 1.877(8) . ?
Si4 C8 1.896(5) . ?
F4 C41 1.338(6) . ?
C4 C5 1.397(7) . ?
C4 C9 1.537(7) . ?
F5 C41 1.330(7) . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
F6 C41 1.341(6) . ?
C6 C1 1.410(7) . ?
C6 C7 1.516(7) . ?
F7 C49 1.346(7) . ?
C7 H7 1.0000 . ?
F8 C49 1.308(8) . ?
C8 H8 1.0000 . ?
F9 C49 1.312(7) . ?
C9 C11 1.516(9) . ?
C9 C12 1.530(9) . ?
C9 C10 1.539(11) . ?
F10 C48 1.327(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F11 C48 1.336(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
F12 C48 1.329(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F16 C57 1.316(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F17 C57 1.335(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F18 C57 1.330(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F19 C65 1.314(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F20 C65 1.341(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F21 C65 1.319(7) . ?
C1 Sn1 2.133(5) . ?
C1 Sn2 2.221(6) . ?
B1 C34 1.639(6) . ?
B1 C42 1.640(7) . ?
B1 C58 1.641(6) . ?
B1 C50 1.642(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
F22 C64 1.321(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F23 C64 1.315(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
F24 C64 1.333(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.402(6) . ?
C34 C39 1.404(6) . ?
C35 C36 1.399(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(7) . ?
C36 C41 1.499(7) . ?
C37 C38 1.389(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(6) . ?
C38 C40 1.498(7) . ?
C39 H39 0.9500 . ?
C40 F1A 1.287(6) . ?
C40 F4A 1.300(15) . ?
C40 F2A 1.324(7) . ?
C40 F5A 1.332(15) . ?
C40 F3A 1.344(7) . ?
C40 F6A 1.361(15) . ?
C42 C47 1.397(6) . ?
C42 C43 1.398(6) . ?
C43 C44 1.391(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(7) . ?
C44 C49 1.501(7) . ?
C45 C46 1.388(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(7) . ?
C46 C48 1.505(7) . ?
C47 H47 0.9500 . ?
C50 C55 1.401(6) . ?
C50 C51 1.405(6) . ?
C51 C52 1.383(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.396(6) . ?
C52 C57 1.488(7) . ?
C53 C54 1.380(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(7) . ?
C54 C56 1.504(6) . ?
C55 H55 0.9500 . ?
C56 F4B 1.313(15) . ?
C56 F2B 1.319(6) . ?
C56 F1B 1.326(7) . ?
C56 F5B 1.335(15) . ?
C56 F3B 1.345(7) . ?
C56 F6B 1.350(15) . ?
C58 C63 1.402(6) . ?
C58 C59 1.407(6) . ?
C59 C60 1.394(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(7) . ?
C60 C64 1.498(7) . ?
C61 C62 1.383(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.393(6) . ?
C62 C65 1.504(7) . ?
C63 H63 0.9500 . ?
C100 C101 1.461(15) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 C102 1.522(13) . ?
C101 H10G 0.9900 . ?
C101 H10H 0.9900 . ?
C102 C103 1.522(14) . ?
C102 H10I 0.9900 . ?
C102 H10J 0.9900 . ?
C103 C104 1.515(16) . ?
C103 H10K 0.9900 . ?
C103 H10L 0.9900 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
Ir1 Sn1 2.4135(5) . ?
Ir1 H100 1.682(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Ir2 Sn2 2.307(5) . ?
Ir2 H100 2.002(16) . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C130 H13F 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 P1 C26 100.9(4) . . ?
C25 P1 C27 101.5(3) . . ?
C26 P1 C27 100.4(3) . . ?
C25 P1 Ir1 120.8(2) . . ?
C26 P1 Ir1 113.8(2) . . ?
C27 P1 Ir1 116.4(2) . . ?
C25 P1 Ir2 116.2(2) . . ?
C26 P1 Ir2 117.8(2) . . ?
C27 P1 Ir2 117.2(3) . . ?
C13 Si1 C15 107.7(4) . . ?
C13 Si1 C14 109.8(4) . . ?
C15 Si1 C14 110.5(3) . . ?
C13 Si1 C7 114.0(3) . . ?
C15 Si1 C7 107.2(3) . . ?
C14 Si1 C7 107.6(3) . . ?
C30 P2 C29 105.5(5) . . ?
C30 P2 C28 102.9(5) . . ?
C29 P2 C28 93.5(6) . . ?
C129 P2 C128 96(3) . . ?
C129 P2 C130 104(3) . . ?
C128 P2 C130 98(3) . . ?
C129 P2 Ir2 127(2) . . ?
C128 P2 Ir2 117.1(18) . . ?
C130 P2 Ir2 111.1(19) . . ?
C30 P2 Ir1 120.3(3) . . ?
C29 P2 Ir1 112.9(4) . . ?
C28 P2 Ir1 117.9(4) . . ?
C18 Si2 C17 107.7(4) . . ?
C18 Si2 C16 109.5(5) . . ?
C17 Si2 C16 109.1(6) . . ?
C18 Si2 C7 108.2(3) . . ?
C17 Si2 C7 109.8(4) . . ?
C16 Si2 C7 112.4(3) . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 C8 121.6(4) . . ?
C3 C2 C8 119.3(4) . . ?
C31 P3 C33 100.3(4) . . ?
C31 P3 C32 102.4(3) . . ?
C33 P3 C32 102.9(3) . . ?
C31 P3 Ir2 117.8(2) . . ?
C33 P3 Ir2 107.5(3) . . ?
C32 P3 Ir2 122.8(2) . . ?
C31 P3 Ir1 115.4(2) . . ?
C33 P3 Ir1 117.0(2) . . ?
C32 P3 Ir1 116.4(2) . . ?
C19 Si3 C21 112.1(5) . . ?
C19 Si3 C8 112.7(4) . . ?
C21 Si3 C8 110.6(3) . . ?
C19 Si3 C20 108.1(5) . . ?
C21 Si3 C20 106.1(5) . . ?
C8 Si3 C20 106.9(3) . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C24 Si4 C22 109.3(4) . . ?
C24 Si4 C23 109.3(5) . . ?
C22 Si4 C23 109.1(4) . . ?
C24 Si4 C8 108.2(3) . . ?
C22 Si4 C8 107.8(3) . . ?
C23 Si4 C8 113.1(4) . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 C9 120.3(5) . . ?
C3 C4 C9 121.7(5) . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C7 120.3(4) . . ?
C1 C6 C7 121.1(4) . . ?
C6 C7 Si2 110.4(3) . . ?
C6 C7 Si1 113.2(4) . . ?
Si2 C7 Si1 120.5(3) . . ?
C6 C7 H7 103.5 . . ?
Si2 C7 H7 103.5 . . ?
Si1 C7 H7 103.5 . . ?
C2 C8 Si3 110.7(3) . . ?
C2 C8 Si4 111.7(4) . . ?
Si3 C8 Si4 121.6(3) . . ?
C2 C8 H8 103.5 . . ?
Si3 C8 H8 103.5 . . ?
Si4 C8 H8 103.5 . . ?
C11 C9 C12 109.2(6) . . ?
C11 C9 C4 109.8(5) . . ?
C12 C9 C4 112.4(5) . . ?
C11 C9 C10 108.3(6) . . ?
C12 C9 C10 108.0(6) . . ?
C4 C9 C10 109.0(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C1 C6 120.6(4) . . ?
C2 C1 Sn1 117.2(3) . . ?
C6 C1 Sn1 121.9(3) . . ?
C2 C1 Sn2 121.5(4) . . ?
C6 C1 Sn2 114.6(4) . . ?
C34 B1 C42 102.6(3) . . ?
C34 B1 C58 111.7(4) . . ?
C42 B1 C58 112.2(4) . . ?
C34 B1 C50 114.0(4) . . ?
C42 B1 C50 113.1(4) . . ?
C58 B1 C50 103.6(3) . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 115.7(4) . . ?
C35 C34 B1 123.2(4) . . ?
C39 C34 B1 120.7(4) . . ?
C36 C35 C34 122.0(4) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 C41 119.8(4) . . ?
C35 C36 C41 119.3(4) . . ?
C36 C37 C38 118.3(4) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 C40 118.4(4) . . ?
C37 C38 C40 121.0(4) . . ?
C38 C39 C34 122.4(4) . . ?
C38 C39 H39 118.8 . . ?
C34 C39 H39 118.8 . . ?
F1A C40 F2A 109.3(5) . . ?
F4A C40 F5A 106(2) . . ?
F1A C40 F3A 105.4(5) . . ?
F2A C40 F3A 101.9(5) . . ?
F4A C40 F6A 110(2) . . ?
F5A C40 F6A 100.1(19) . . ?
F1A C40 C38 114.6(5) . . ?
F4A C40 C38 118.7(19) . . ?
F2A C40 C38 113.5(4) . . ?
F5A C40 C38 111(2) . . ?
F3A C40 C38 111.2(5) . . ?
F6A C40 C38 109.3(18) . . ?
F5 C41 F4 106.3(4) . . ?
F5 C41 F6 105.4(4) . . ?
F4 C41 F6 106.4(4) . . ?
F5 C41 C36 113.5(4) . . ?
F4 C41 C36 112.7(4) . . ?
F6 C41 C36 112.0(4) . . ?
C47 C42 C43 116.2(4) . . ?
C47 C42 B1 120.9(4) . . ?
C43 C42 B1 122.4(4) . . ?
C44 C43 C42 121.9(4) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C45 C44 C43 121.0(4) . . ?
C45 C44 C49 119.1(5) . . ?
C43 C44 C49 119.8(4) . . ?
C46 C45 C44 117.6(4) . . ?
C46 C45 H45 121.2 . . ?
C44 C45 H45 121.2 . . ?
C47 C46 C45 121.3(4) . . ?
C47 C46 C48 119.7(4) . . ?
C45 C46 C48 119.0(4) . . ?
C46 C47 C42 122.1(4) . . ?
C46 C47 H47 119.0 . . ?
C42 C47 H47 119.0 . . ?
F10 C48 F12 106.2(5) . . ?
F10 C48 F11 105.9(5) . . ?
F12 C48 F11 106.4(5) . . ?
F10 C48 C46 112.2(5) . . ?
F12 C48 C46 112.6(4) . . ?
F11 C48 C46 113.0(5) . . ?
F8 C49 F9 106.8(6) . . ?
F8 C49 F7 104.2(5) . . ?
F9 C49 F7 105.8(5) . . ?
F8 C49 C44 113.4(5) . . ?
F9 C49 C44 114.0(5) . . ?
F7 C49 C44 111.9(5) . . ?
C55 C50 C51 115.7(4) . . ?
C55 C50 B1 121.2(4) . . ?
C51 C50 B1 122.3(4) . . ?
C52 C51 C50 122.5(4) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C51 C52 C53 120.9(4) . . ?
C51 C52 C57 121.4(4) . . ?
C53 C52 C57 117.7(4) . . ?
C54 C53 C52 117.5(4) . . ?
C54 C53 H53 121.2 . . ?
C52 C53 H53 121.2 . . ?
C53 C54 C55 121.7(4) . . ?
C53 C54 C56 119.7(4) . . ?
C55 C54 C56 118.6(4) . . ?
C54 C55 C50 121.7(4) . . ?
C54 C55 H55 119.2 . . ?
C50 C55 H55 119.2 . . ?
F2B C56 F1B 111.8(5) . . ?
F4B C56 F5B 107(2) . . ?
F2B C56 F3B 103.7(5) . . ?
F1B C56 F3B 102.8(5) . . ?
F4B C56 F6B 107.2(19) . . ?
F5B C56 F6B 102(2) . . ?
F4B C56 C54 119.7(19) . . ?
F2B C56 C54 113.5(4) . . ?
F1B C56 C54 113.1(5) . . ?
F5B C56 C54 111(2) . . ?
F3B C56 C54 111.0(4) . . ?
F6B C56 C54 109.2(17) . . ?
F16 C57 F18 107.4(5) . . ?
F16 C57 F17 104.1(5) . . ?
F18 C57 F17 105.0(5) . . ?
F16 C57 C52 113.4(5) . . ?
F18 C57 C52 113.5(4) . . ?
F17 C57 C52 112.7(4) . . ?
C63 C58 C59 115.9(4) . . ?
C63 C58 B1 121.1(4) . . ?
C59 C58 B1 122.7(4) . . ?
C60 C59 C58 121.9(4) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C61 C60 C59 120.8(4) . . ?
C61 C60 C64 119.8(5) . . ?
C59 C60 C64 119.4(5) . . ?
C62 C61 C60 118.4(4) . . ?
C62 C61 H61 120.8 . . ?
C60 C61 H61 120.8 . . ?
C61 C62 C63 120.7(4) . . ?
C61 C62 C65 120.3(4) . . ?
C63 C62 C65 118.9(5) . . ?
C62 C63 C58 122.2(4) . . ?
C62 C63 H63 118.9 . . ?
C58 C63 H63 118.9 . . ?
F23 C64 F22 106.4(5) . . ?
F23 C64 F24 106.2(5) . . ?
F22 C64 F24 104.6(5) . . ?
F23 C64 C60 113.1(5) . . ?
F22 C64 C60 113.3(5) . . ?
F24 C64 C60 112.6(5) . . ?
F19 C65 F21 105.8(5) . . ?
F19 C65 F20 108.3(5) . . ?
F21 C65 F20 104.2(5) . . ?
F19 C65 C62 113.2(5) . . ?
F21 C65 C62 113.2(4) . . ?
F20 C65 C62 111.5(5) . . ?
C101 C100 H10D 109.5 . . ?
C101 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C100 C101 C102 113.8(10) . . ?
C100 C101 H10G 108.8 . . ?
C102 C101 H10G 108.8 . . ?
C100 C101 H10H 108.8 . . ?
C102 C101 H10H 108.8 . . ?
H10G C101 H10H 107.7 . . ?
C103 C102 C101 113.0(9) . . ?
C103 C102 H10I 109.0 . . ?
C101 C102 H10I 109.0 . . ?
C103 C102 H10J 109.0 . . ?
C101 C102 H10J 109.0 . . ?
H10I C102 H10J 107.8 . . ?
C104 C103 C102 114.4(9) . . ?
C104 C103 H10K 108.7 . . ?
C102 C103 H10K 108.7 . . ?
C104 C103 H10L 108.7 . . ?
C102 C103 H10L 108.7 . . ?
H10K C103 H10L 107.6 . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
P1 Ir1 P2 112.35(6) . . ?
P1 Ir1 P3 99.34(5) . . ?
P2 Ir1 P3 97.50(5) . . ?
P1 Ir1 Sn1 121.41(4) . . ?
P2 Ir1 Sn1 116.77(5) . . ?
P3 Ir1 Sn1 103.82(4) . . ?
P1 Ir1 H100 81(3) . . ?
P2 Ir1 H100 78(4) . . ?
P3 Ir1 H100 176(4) . . ?
Sn1 Ir1 H100 80(3) . . ?
C1 Sn1 Ir1 159.24(13) . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 Ir2 P2 106.45(15) . . ?
P3 Ir2 Sn2 133.5(2) . . ?
P2 Ir2 Sn2 100.07(19) . . ?
P3 Ir2 P1 94.60(14) . . ?
P2 Ir2 P1 99.98(13) . . ?
Sn2 Ir2 P1 117.76(17) . . ?
P3 Ir2 H100 160(3) . . ?
P2 Ir2 H100 73(3) . . ?
Sn2 Ir2 H100 65(3) . . ?
P1 Ir2 H100 66(3) . . ?
C1 Sn2 Ir2 150.5(3) . . ?
P2 C128 H12D 109.5 . . ?
P2 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
P2 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
P2 C129 H12G 109.5 . . ?
P2 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
P2 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
P2 C130 H13D 109.5 . . ?
P2 C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
P2 C130 H13F 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?

_refine_diff_density_max         2.572
_refine_diff_density_min         -2.248
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_MA165_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2208296'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_vrf_PLAT910_MA165_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 
RESPONSE: reflections effected by the beamstop were omitted. 
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H81 Ir O P2 Si4 Sn'
_chemical_formula_sum            'C37 H81 Ir O P2 Si4 Sn'
_chemical_formula_weight         1027.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   12.0193(3)
_cell_length_b                   12.6486(3)
_cell_length_c                   18.8678(4)
_cell_angle_alpha                86.6680(10)
_cell_angle_beta                 73.4460(10)
_cell_angle_gamma                64.6390(10)
_cell_volume                     2477.78(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9435
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      29.51

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    3.372
_shelx_estimated_absorpt_T_min   0.376
_shelx_estimated_absorpt_T_max   0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5581
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            63641
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.982
_diffrn_reflns_theta_max         29.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13837
_reflns_number_gt                11801
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+6.4127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13837
_refine_ls_number_parameters     592
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.029
_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
Sn1 Sn 0.49294(3) 0.43929(2) 0.32553(2) 0.04222(8) Uani 1 1 d . . . . .
P1 P 0.24380(10) 0.70268(9) 0.43763(5) 0.0380(2) Uani 1 1 d D . . . .
Si1 Si 0.50980(12) 0.08885(9) 0.34109(6) 0.0444(3) Uani 1 1 d . . . . .
C1 C 0.5576(3) 0.3279(2) 0.22270(17) 0.0247(6) Uani 1 1 d . . . . .
P2 P 0.07997(10) 0.71650(9) 0.29759(6) 0.0408(2) Uani 1 1 d . . . . .
C2 C 0.6462(3) 0.3403(2) 0.15997(18) 0.0249(6) Uani 1 1 d . . . . .
C3 C 0.7004(3) 0.2605(3) 0.09775(17) 0.0257(6) Uani 1 1 d . . . . .
H3 H 0.759992 0.270484 0.055608 0.031 Uiso 1 1 calc R U . . .
Si4 Si 0.85326(10) 0.38373(10) 0.17098(7) 0.0424(2) Uani 1 1 d . . . . .
C4 C 0.6688(3) 0.1662(2) 0.09614(16) 0.0240(5) Uani 1 1 d . . . . .
C5 C 0.5816(3) 0.1547(2) 0.15929(17) 0.0243(6) Uani 1 1 d . . . . .
H5 H 0.559298 0.091115 0.159590 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5258(3) 0.2326(2) 0.22201(17) 0.0239(5) Uani 1 1 d . . . . .
C7 C 0.4289(3) 0.2151(3) 0.2870(2) 0.0384(8) Uani 1 1 d . . . . .
H7 H 0.387691 0.287463 0.321293 0.046 Uiso 1 1 calc R U . A 3
C8 C 0.6869(3) 0.4398(3) 0.1592(2) 0.0317(7) Uani 1 1 d . . . . .
H8 H 0.627660 0.491644 0.205011 0.038 Uiso 1 1 calc R U . B 3
C9 C 0.7250(4) 0.0780(3) 0.02903(19) 0.0349(7) Uani 1 1 d . . . . .
C10 C 0.7927(5) -0.0462(3) 0.0524(2) 0.0548(11) Uani 1 1 d . . . . .
H10A H 0.832744 -0.102344 0.008818 0.082 Uiso 1 1 calc R U . . .
H10B H 0.729731 -0.066101 0.089048 0.082 Uiso 1 1 calc R U . . .
H10C H 0.859036 -0.049538 0.074094 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6161(5) 0.0843(4) -0.0005(3) 0.0561(11) Uani 1 1 d . . . . .
H11A H 0.571407 0.163897 -0.014689 0.084 Uiso 1 1 calc R U . . .
H11B H 0.555168 0.064734 0.038222 0.084 Uiso 1 1 calc R U . . .
H11C H 0.652002 0.028429 -0.043847 0.084 Uiso 1 1 calc R U . . .
C12 C 0.8233(5) 0.1011(4) -0.0336(2) 0.0579(12) Uani 1 1 d . . . . .
H12A H 0.856268 0.042792 -0.075329 0.087 Uiso 1 1 calc R U . . .
H12B H 0.894536 0.095356 -0.015743 0.087 Uiso 1 1 calc R U . . .
H12C H 0.782051 0.179868 -0.049812 0.087 Uiso 1 1 calc R U . . .
C13 C 0.3849(7) 0.0751(5) 0.4226(3) 0.082(2) Uani 1 1 d . . . . .
H13A H 0.330132 0.049994 0.405034 0.123 Uiso 1 1 calc R U . . .
H13B H 0.331995 0.151246 0.451097 0.123 Uiso 1 1 calc R U . . .
H13C H 0.427289 0.016999 0.454369 0.123 Uiso 1 1 calc R U . . .
C14 C 0.6222(7) 0.1192(6) 0.3780(4) 0.0787(14) Uani 1 1 d . . . . .
H14A H 0.689073 0.126412 0.336643 0.118 Uiso 1 1 calc R U . . .
H14B H 0.662109 0.054633 0.407062 0.118 Uiso 1 1 calc R U . . .
H14C H 0.574505 0.192549 0.409685 0.118 Uiso 1 1 calc R U . . .
C15 C 0.6048(5) -0.0523(4) 0.2838(3) 0.0562(11) Uani 1 1 d . . . . .
H15A H 0.548608 -0.070647 0.262968 0.084 Uiso 1 1 calc R U . . .
H15B H 0.642539 -0.114863 0.314645 0.084 Uiso 1 1 calc R U . . .
H15C H 0.673625 -0.046084 0.243370 0.084 Uiso 1 1 calc R U . . .
C22 C 0.8858(6) 0.2485(5) 0.2240(5) 0.092(2) Uani 1 1 d . . . . .
H22A H 0.895674 0.183855 0.192848 0.138 Uiso 1 1 calc R U . . .
H22B H 0.813718 0.264027 0.268799 0.138 Uiso 1 1 calc R U . . .
H22C H 0.964904 0.227111 0.237892 0.138 Uiso 1 1 calc R U . . .
C23 C 0.8603(5) 0.4966(5) 0.2246(4) 0.0670(14) Uani 1 1 d . . . . .
H23A H 0.849236 0.565885 0.196064 0.101 Uiso 1 1 calc R U . . .
H23B H 0.943885 0.465536 0.234602 0.101 Uiso 1 1 calc R U . . .
H23C H 0.791624 0.518579 0.271576 0.101 Uiso 1 1 calc R U . . .
C24 C 0.9834(5) 0.3439(7) 0.0813(4) 0.086(2) Uani 1 1 d . . . . .
H24A H 0.977825 0.286346 0.051512 0.129 Uiso 1 1 calc R U . . .
H24B H 1.067283 0.310054 0.091031 0.129 Uiso 1 1 calc R U . . .
H24C H 0.973462 0.414330 0.054172 0.129 Uiso 1 1 calc R U . . .
C28 C 0.0823(5) 0.8044(4) 0.4917(3) 0.0621(14) Uani 1 1 d . . . . .
H28A H 0.046025 0.865725 0.459000 0.075 Uiso 1 1 calc R U . . .
H28B H 0.028869 0.760530 0.503815 0.075 Uiso 1 1 calc R U . . .
C29 C 0.0652(5) 0.8660(4) 0.5631(3) 0.0582(12) Uani 1 1 d . . . . .
H29A H 0.115522 0.911851 0.552774 0.087 Uiso 1 1 calc R U . . .
H29B H 0.095000 0.807508 0.598083 0.087 Uiso 1 1 calc R U . . .
H29C H -0.025882 0.918372 0.584819 0.087 Uiso 1 1 calc R U . . .
C34 C 0.0944(5) 0.6805(5) 0.2025(3) 0.0749(18) Uani 1 1 d . . . . .
H34A H 0.174182 0.683139 0.170498 0.090 Uiso 1 1 calc R U . . .
H34B H 0.106622 0.598252 0.199027 0.090 Uiso 1 1 calc R U . . .
C35 C -0.0132(5) 0.7540(4) 0.1691(3) 0.0558(11) Uani 1 1 d . . . . .
H35A H -0.023336 0.835176 0.168245 0.084 Uiso 1 1 calc R U . . .
H35B H -0.093580 0.752232 0.199189 0.084 Uiso 1 1 calc R U . . .
H35C H 0.007716 0.722258 0.118461 0.084 Uiso 1 1 calc R U . . .
Ir1 Ir 0.28884(2) 0.62468(2) 0.31898(2) 0.02138(9) Uani 0.4722(6) 1 d D . P C 1
O1 O 0.4128(6) 0.7780(5) 0.2364(3) 0.0430(13) Uani 0.4722(6) 1 d . . P C 1
C25 C 0.3642(6) 0.7216(6) 0.2677(4) 0.0266(12) Uani 0.4722(6) 1 d D . P C 1
Ir2 Ir 0.23827(2) 0.58719(2) 0.34395(2) 0.02418(8) Uani 0.5278(6) 1 d D . P C 2
O2 O 0.1169(8) 0.4462(7) 0.4454(4) 0.075(2) Uani 0.5278(6) 1 d . . P C 2
C125 C 0.1594(7) 0.5010(7) 0.4079(4) 0.0399(15) Uani 0.5278(6) 1 d D . P C 2
Si2 Si 0.2883(2) 0.2108(3) 0.24955(16) 0.0424(5) Uani 0.635(4) 1 d . . P D 3
Si3 Si 0.6591(3) 0.5398(3) 0.07704(17) 0.0332(6) Uani 0.635(4) 1 d . . P D 3
C16 C 0.3153(12) 0.0640(10) 0.2164(6) 0.065(3) Uani 0.635(4) 1 d . . P D 3
H16A H 0.243430 0.071711 0.198465 0.097 Uiso 0.635(4) 1 calc R U P D 3
H16B H 0.321250 0.012278 0.257229 0.097 Uiso 0.635(4) 1 calc R U P D 3
H16C H 0.395526 0.030544 0.175876 0.097 Uiso 0.635(4) 1 calc R U P D 3
C17 C 0.2697(9) 0.3124(10) 0.1727(6) 0.056(3) Uani 0.635(4) 1 d . . P D 3
H17A H 0.345223 0.277949 0.129506 0.085 Uiso 0.635(4) 1 calc R U P D 3
H17B H 0.261651 0.387996 0.189379 0.085 Uiso 0.635(4) 1 calc R U P D 3
H17C H 0.192392 0.324340 0.159261 0.085 Uiso 0.635(4) 1 calc R U P D 3
C18 C 0.1327(9) 0.2763(11) 0.3231(6) 0.083(3) Uani 0.635(4) 1 d . . P D 3
H18A H 0.063073 0.284051 0.302974 0.125 Uiso 0.635(4) 1 calc R U P D 3
H18B H 0.117895 0.353850 0.340759 0.125 Uiso 0.635(4) 1 calc R U P D 3
H18C H 0.134894 0.225481 0.364427 0.125 Uiso 0.635(4) 1 calc R U P D 3
C19 C 0.4880(11) 0.5868(11) 0.0807(6) 0.046(2) Uani 0.635(4) 1 d . . P D 3
H19A H 0.471589 0.627758 0.036408 0.070 Uiso 0.635(4) 1 calc R U P D 3
H19B H 0.431891 0.639684 0.125059 0.070 Uiso 0.635(4) 1 calc R U P D 3
H19C H 0.470315 0.517746 0.082441 0.070 Uiso 0.635(4) 1 calc R U P D 3
C20 C 0.6864(10) 0.6710(7) 0.0934(6) 0.055(2) Uani 0.635(4) 1 d . . P D 3
H20A H 0.777682 0.645971 0.088431 0.083 Uiso 0.635(4) 1 calc R U P D 3
H20B H 0.634938 0.707585 0.143395 0.083 Uiso 0.635(4) 1 calc R U P D 3
H20C H 0.660789 0.727748 0.056803 0.083 Uiso 0.635(4) 1 calc R U P D 3
C21 C 0.7597(12) 0.4760(11) -0.0183(5) 0.052(3) Uani 0.635(4) 1 d . . P D 3
H21A H 0.737482 0.415730 -0.032413 0.079 Uiso 0.635(4) 1 calc R U P D 3
H21B H 0.850643 0.440564 -0.019935 0.079 Uiso 0.635(4) 1 calc R U P D 3
H21C H 0.743962 0.537924 -0.052924 0.079 Uiso 0.635(4) 1 calc R U P D 3
C26 C 0.319(3) 0.626(2) 0.5040(15) 0.045(3) Uani 0.635(4) 1 d . . P C 3
H26A H 0.411491 0.579159 0.478786 0.054 Uiso 0.635(4) 1 calc R U P D 3
H26B H 0.311879 0.683179 0.540322 0.054 Uiso 0.635(4) 1 calc R U P D 3
C27 C 0.2644(9) 0.5419(8) 0.5467(4) 0.0566(17) Uani 0.635(4) 1 d . . P C 3
H27A H 0.289160 0.473653 0.513630 0.085 Uiso 0.635(4) 1 calc R U P D 3
H27B H 0.170451 0.583219 0.564629 0.085 Uiso 0.635(4) 1 calc R U P D 3
H27C H 0.299140 0.515789 0.589006 0.085 Uiso 0.635(4) 1 calc R U P D 3
C30 C 0.3082(8) 0.8074(6) 0.4105(5) 0.0514(18) Uani 0.635(4) 1 d D . P C 3
H30A H 0.299460 0.833629 0.361135 0.062 Uiso 0.635(4) 1 calc R U P D 3
H30B H 0.261681 0.876780 0.446711 0.062 Uiso 0.635(4) 1 calc R U P D 3
C31 C 0.4701(10) 0.7385(10) 0.4078(8) 0.096(4) Uani 0.635(4) 1 d D . P C 3
H31A H 0.522495 0.704247 0.357444 0.144 Uiso 0.635(4) 1 calc R U P D 3
H31B H 0.483033 0.676382 0.442367 0.144 Uiso 0.635(4) 1 calc R U P D 3
H31C H 0.495623 0.796165 0.422059 0.144 Uiso 0.635(4) 1 calc R U P D 3
C32 C -0.0076(6) 0.8687(5) 0.3118(4) 0.0417(12) Uani 0.635(4) 1 d . . P C 3
H32A H -0.083544 0.892038 0.293358 0.050 Uiso 0.635(4) 1 calc R U P D 3
H32B H -0.039416 0.890464 0.365810 0.050 Uiso 0.635(4) 1 calc R U P D 3
C33 C 0.0663(11) 0.9371(8) 0.2749(5) 0.073(2) Uani 0.635(4) 1 d . . P C 3
H33A H 0.103165 0.912582 0.221830 0.110 Uiso 0.635(4) 1 calc R U P D 3
H33B H 0.135494 0.922265 0.297146 0.110 Uiso 0.635(4) 1 calc R U P D 3
H33C H 0.008268 1.021017 0.281613 0.110 Uiso 0.635(4) 1 calc R U P D 3
C36 C -0.0380(13) 0.6574(10) 0.3329(5) 0.085(3) Uani 0.635(4) 1 d . . P C 3
H36A H -0.114997 0.702755 0.315914 0.102 Uiso 0.635(4) 1 calc R U P D 3
H36B H -0.001053 0.574731 0.313249 0.102 Uiso 0.635(4) 1 calc R U P D 3
C37 C -0.0759(11) 0.6638(9) 0.4159(6) 0.0787(14) Uani 0.635(4) 1 d . . P C 3
H37A H -0.107878 0.604709 0.433672 0.118 Uiso 0.635(4) 1 calc R U P D 3
H37B H -0.143702 0.742023 0.435550 0.118 Uiso 0.635(4) 1 calc R U P D 3
H37C H -0.001016 0.648717 0.432930 0.118 Uiso 0.635(4) 1 calc R U P D 3
Si12 Si 0.2849(3) 0.2399(3) 0.2752(2) 0.0229(6) Uani 0.365(4) 1 d . . P D 4
Si13 Si 0.6204(4) 0.5551(4) 0.0998(2) 0.0257(8) Uani 0.365(4) 1 d . . P D 4
C116 C 0.2883(13) 0.0985(11) 0.2481(9) 0.040(3) Uani 0.365(4) 1 d . . P D 4
H11D H 0.207393 0.113951 0.237977 0.060 Uiso 0.365(4) 1 calc R U P D 4
H11E H 0.299211 0.046436 0.288667 0.060 Uiso 0.365(4) 1 calc R U P D 4
H11F H 0.360211 0.060973 0.203543 0.060 Uiso 0.365(4) 1 calc R U P D 4
C117 C 0.2490(18) 0.3368(15) 0.2046(7) 0.044(4) Uani 0.365(4) 1 d . . P D 4
H11G H 0.308231 0.297658 0.156371 0.066 Uiso 0.365(4) 1 calc R U P D 4
H11H H 0.258631 0.407338 0.214034 0.066 Uiso 0.365(4) 1 calc R U P D 4
H11I H 0.160430 0.358786 0.204324 0.066 Uiso 0.365(4) 1 calc R U P D 4
C118 C 0.1477(8) 0.3069(8) 0.3618(6) 0.0287(18) Uani 0.365(4) 1 d . . P D 4
H11J H 0.066098 0.330375 0.350354 0.043 Uiso 0.365(4) 1 calc R U P D 4
H11K H 0.150452 0.375979 0.380771 0.043 Uiso 0.365(4) 1 calc R U P D 4
H11L H 0.155073 0.249335 0.399303 0.043 Uiso 0.365(4) 1 calc R U P D 4
C119 C 0.4567(17) 0.5763(19) 0.1024(9) 0.041(4) Uani 0.365(4) 1 d . . P D 4
H11M H 0.423590 0.636681 0.069201 0.062 Uiso 0.365(4) 1 calc R U P D 4
H11N H 0.399693 0.601173 0.153140 0.062 Uiso 0.365(4) 1 calc R U P D 4
H11O H 0.460286 0.502363 0.086345 0.062 Uiso 0.365(4) 1 calc R U P D 4
C120 C 0.616(2) 0.6947(13) 0.1290(9) 0.060(4) Uani 0.365(4) 1 d . . P D 4
H12D H 0.704567 0.685082 0.121193 0.090 Uiso 0.365(4) 1 calc R U P D 4
H12E H 0.568979 0.715348 0.181669 0.090 Uiso 0.365(4) 1 calc R U P D 4
H12F H 0.573826 0.757208 0.099603 0.090 Uiso 0.365(4) 1 calc R U P D 4
C121 C 0.7250(19) 0.510(2) 0.0047(9) 0.051(4) Uani 0.365(4) 1 d . . P D 4
H12G H 0.747607 0.427714 -0.006893 0.077 Uiso 0.365(4) 1 calc R U P D 4
H12H H 0.803466 0.519933 -0.000374 0.077 Uiso 0.365(4) 1 calc R U P D 4
H12I H 0.679929 0.558957 -0.029643 0.077 Uiso 0.365(4) 1 calc R U P D 4
C126 C 0.302(5) 0.609(4) 0.509(3) 0.045(3) Uani 0.365(4) 1 d . . P C 4
H12J H 0.394836 0.556084 0.490083 0.054 Uiso 0.365(4) 1 calc R U P D 4
H12K H 0.287001 0.656048 0.553597 0.054 Uiso 0.365(4) 1 calc R U P D 4
C127 C 0.2238(16) 0.5411(15) 0.5253(8) 0.0566(17) Uani 0.365(4) 1 d . . P C 4
H12L H 0.148845 0.580410 0.506595 0.085 Uiso 0.365(4) 1 calc R U P D 4
H12M H 0.195003 0.536502 0.578979 0.085 Uiso 0.365(4) 1 calc R U P D 4
H12N H 0.275994 0.461762 0.501045 0.085 Uiso 0.365(4) 1 calc R U P D 4
C130 C 0.3421(15) 0.8024(14) 0.4385(8) 0.055(4) Uani 0.365(4) 1 d . . P C 4
H13D H 0.287371 0.887553 0.439984 0.066 Uiso 0.365(4) 1 calc R U P D 4
H13E H 0.382120 0.785466 0.479462 0.066 Uiso 0.365(4) 1 calc R U P D 4
C131 C 0.4442(13) 0.7520(11) 0.3605(7) 0.045(3) Uani 0.365(4) 1 d . . P C 4
H13F H 0.400842 0.747321 0.324706 0.068 Uiso 0.365(4) 1 calc R U P D 4
H13G H 0.508586 0.673451 0.364780 0.068 Uiso 0.365(4) 1 calc R U P D 4
H13H H 0.486473 0.803828 0.343407 0.068 Uiso 0.365(4) 1 calc R U P D 4
C132 C 0.0807(11) 0.8706(9) 0.2775(6) 0.0417(12) Uani 0.365(4) 1 d D . P C 4
H13I H 0.005959 0.920381 0.259614 0.050 Uiso 0.365(4) 1 calc R U P D 4
H13J H 0.071873 0.909643 0.324098 0.050 Uiso 0.365(4) 1 calc R U P D 4
C133 C 0.1981(16) 0.8601(13) 0.2225(8) 0.073(2) Uani 0.365(4) 1 d D . P C 4
H13K H 0.210679 0.815857 0.177714 0.110 Uiso 0.365(4) 1 calc R U P D 4
H13L H 0.271221 0.818931 0.242486 0.110 Uiso 0.365(4) 1 calc R U P D 4
H13M H 0.191530 0.938539 0.210209 0.110 Uiso 0.365(4) 1 calc R U P D 4
C136 C -0.092(2) 0.7723(17) 0.3620(9) 0.085(3) Uani 0.365(4) 1 d . . P C 4
H13N H -0.094475 0.807350 0.408341 0.102 Uiso 0.365(4) 1 calc R U P D 4
H13O H -0.148655 0.836206 0.338213 0.102 Uiso 0.365(4) 1 calc R U P D 4
C137 C -0.141(2) 0.6956(16) 0.3801(11) 0.0787(14) Uani 0.365(4) 1 d . . P C 4
H13P H -0.178150 0.688175 0.341601 0.118 Uiso 0.365(4) 1 calc R U P D 4
H13Q H -0.208912 0.722784 0.427563 0.118 Uiso 0.365(4) 1 calc R U P D 4
H13R H -0.073705 0.619209 0.384742 0.118 Uiso 0.365(4) 1 calc R U P D 4
H102 H 0.312(16) 0.677(14) 0.3380(17) 0.19(8) Uiso 0.5278(6) 1 d D . P C 2
H103 H 0.268(5) 0.492(4) 0.2733(11) 0.009(10) Uiso 0.5278(6) 1 d D . P C 2
H100 H 0.336(11) 0.547(7) 0.237(2) 0.08(4) Uiso 0.4722(6) 1 d D . P C 1
H101 H 0.199(5) 0.575(5) 0.385(3) 0.009(10) Uiso 0.4722(6) 1 d D . P C 1


_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
Sn1 C1 2.207(3) . ?
Sn1 Ir1 2.5968(3) . ?
Sn1 Ir2 2.7484(4) . ?
P1 C26 1.76(3) . ?
P1 C30 1.786(7) . ?
P1 C28 1.830(5) . ?
P1 C126 1.83(5) . ?
P1 C130 2.067(14) . ?
P1 Ir1 2.3209(9) . ?
P1 Ir2 2.3901(10) . ?
P1 H102 1.81(2) . ?
Si1 C15 1.854(5) . ?
Si1 C14 1.862(6) . ?
Si1 C13 1.878(5) . ?
Si1 C7 1.893(4) . ?
C1 C2 1.401(4) . ?
C1 C6 1.414(4) . ?
P2 C32 1.746(5) . ?
P2 C34 1.819(5) . ?
P2 C36 1.824(9) . ?
P2 C136 1.91(2) . ?
P2 C132 1.968(11) . ?
P2 Ir2 2.2752(10) . ?
P2 Ir1 2.4164(10) . ?
C2 C3 1.400(4) . ?
C2 C8 1.531(4) . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
Si4 C23 1.841(5) . ?
Si4 C24 1.866(6) . ?
Si4 C22 1.878(6) . ?
Si4 C8 1.889(3) . ?
C4 C5 1.392(4) . ?
C4 C9 1.528(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.512(4) . ?
C7 Si12 1.700(5) . ?
C7 Si2 2.030(5) . ?
C7 H7 1.0000 . ?
C8 Si13 1.828(6) . ?
C8 Si3 1.954(5) . ?
C8 H8 1.0000 . ?
C9 C12 1.528(6) . ?
C9 C11 1.533(6) . ?
C9 C10 1.534(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 C29 1.514(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 C35 1.515(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Ir1 C25 1.891(6) . ?
Ir1 H100 1.69(2) . ?
Ir1 H101 1.68(2) . ?
O1 C25 1.144(8) . ?
Ir2 C125 1.904(7) . ?
Ir2 H102 1.70(2) . ?
Ir2 H103 1.701(19) . ?
O2 C125 1.132(9) . ?
Si2 C18 1.854(9) . ?
Si2 C16 1.857(10) . ?
Si2 C17 1.877(9) . ?
Si3 C21 1.855(10) . ?
Si3 C19 1.861(12) . ?
Si3 C20 1.882(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 C27 1.547(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 C31 1.744(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.503(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 C37 1.499(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Si12 C117 1.774(17) . ?
Si12 C116 1.869(12) . ?
Si12 C118 1.879(10) . ?
Si13 C121 1.829(15) . ?
Si13 C119 1.855(19) . ?
Si13 C120 1.857(14) . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C126 C127 1.48(4) . ?
C126 H12J 0.9900 . ?
C126 H12K 0.9900 . ?
C127 H12L 0.9800 . ?
C127 H12M 0.9800 . ?
C127 H12N 0.9800 . ?
C130 C131 1.578(19) . ?
C130 H13D 0.9900 . ?
C130 H13E 0.9900 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C132 C133 1.451(15) . ?
C132 H13I 0.9900 . ?
C132 H13J 0.9900 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C133 H13M 0.9800 . ?
C136 C137 1.32(2) . ?
C136 H13N 0.9900 . ?
C136 H13O 0.9900 . ?
C137 H13P 0.9800 . ?
C137 H13Q 0.9800 . ?
C137 H13R 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
C1 Sn1 Ir1 106.57(7) . . ?
C1 Sn1 Ir2 106.17(8) . . ?
C26 P1 C30 104.3(6) . . ?
C26 P1 C28 104.7(9) . . ?
C30 P1 C28 97.8(3) . . ?
C28 P1 C126 101.2(16) . . ?
C28 P1 C130 99.7(5) . . ?
C126 P1 C130 94.9(12) . . ?
C28 P1 Ir1 123.04(15) . . ?
C28 P1 Ir2 111.97(17) . . ?
C28 P1 H102 129(6) . . ?
Ir2 P1 H102 45.0(6) . . ?
C15 Si1 C14 107.3(3) . . ?
C15 Si1 C13 110.0(2) . . ?
C14 Si1 C13 107.5(3) . . ?
C15 Si1 C7 112.81(19) . . ?
C14 Si1 C7 109.8(2) . . ?
C13 Si1 C7 109.4(2) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 Sn1 119.9(2) . . ?
C6 C1 Sn1 120.9(2) . . ?
C32 P2 C34 105.5(3) . . ?
C32 P2 C36 105.4(5) . . ?
C34 P2 C36 91.0(4) . . ?
C34 P2 C136 113.6(6) . . ?
C34 P2 C132 94.5(4) . . ?
C136 P2 C132 97.3(6) . . ?
C34 P2 Ir2 115.34(15) . . ?
C34 P2 Ir1 109.82(17) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C8 119.2(3) . . ?
C1 C2 C8 120.4(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C23 Si4 C24 109.0(3) . . ?
C23 Si4 C22 108.6(3) . . ?
C24 Si4 C22 107.5(4) . . ?
C23 Si4 C8 109.1(2) . . ?
C24 Si4 C8 113.4(2) . . ?
C22 Si4 C8 109.15(19) . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C9 119.7(3) . . ?
C3 C4 C9 123.1(3) . . ?
C4 C5 C6 122.7(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 118.8(3) . . ?
C1 C6 C7 121.6(3) . . ?
C6 C7 Si12 117.2(3) . . ?
C6 C7 Si1 111.5(2) . . ?
Si12 C7 Si1 120.3(2) . . ?
C6 C7 Si2 108.0(3) . . ?
Si1 C7 Si2 117.4(2) . . ?
C6 C7 H7 106.4 . . ?
Si1 C7 H7 106.4 . . ?
Si2 C7 H7 106.4 . . ?
C2 C8 Si13 113.2(3) . . ?
C2 C8 Si4 111.3(2) . . ?
Si13 C8 Si4 125.6(2) . . ?
C2 C8 Si3 113.8(2) . . ?
Si4 C8 Si3 114.8(2) . . ?
C2 C8 H8 105.3 . . ?
Si4 C8 H8 105.3 . . ?
Si3 C8 H8 105.3 . . ?
C4 C9 C12 112.4(3) . . ?
C4 C9 C11 109.4(3) . . ?
C12 C9 C11 108.7(4) . . ?
C4 C9 C10 109.4(3) . . ?
C12 C9 C10 107.9(3) . . ?
C11 C9 C10 109.1(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C28 P1 119.3(4) . . ?
C29 C28 H28A 107.5 . . ?
P1 C28 H28A 107.5 . . ?
C29 C28 H28B 107.5 . . ?
P1 C28 H28B 107.5 . . ?
H28A C28 H28B 107.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C34 P2 119.4(4) . . ?
C35 C34 H34A 107.5 . . ?
P2 C34 H34A 107.5 . . ?
C35 C34 H34B 107.5 . . ?
P2 C34 H34B 107.5 . . ?
H34A C34 H34B 107.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 Ir1 P1 96.8(2) . . ?
C25 Ir1 P2 100.5(2) . . ?
P1 Ir1 P2 101.73(4) . . ?
C25 Ir1 Sn1 100.5(2) . . ?
P1 Ir1 Sn1 95.11(3) . . ?
P2 Ir1 Sn1 151.17(3) . . ?
C25 Ir1 H100 88.1(11) . . ?
P1 Ir1 H100 171(4) . . ?
P2 Ir1 H100 85(4) . . ?
Sn1 Ir1 H100 76(4) . . ?
C25 Ir1 H101 161(2) . . ?
P1 Ir1 H101 66(2) . . ?
P2 Ir1 H101 77(2) . . ?
Sn1 Ir1 H101 89(2) . . ?
H100 Ir1 H101 110(3) . . ?
O1 C25 Ir1 178.3(6) . . ?
C125 Ir2 P2 104.2(2) . . ?
C125 Ir2 P1 97.7(2) . . ?
P2 Ir2 P1 103.92(4) . . ?
C125 Ir2 Sn1 100.0(2) . . ?
P2 Ir2 Sn1 150.14(3) . . ?
P1 Ir2 Sn1 89.72(3) . . ?
C125 Ir2 H102 146(2) . . ?
P2 Ir2 H102 94(7) . . ?
P1 Ir2 H102 49.0(7) . . ?
Sn1 Ir2 H102 75(7) . . ?
C125 Ir2 H103 87.0(9) . . ?
P2 Ir2 H103 85.2(19) . . ?
P1 Ir2 H103 168.3(18) . . ?
Sn1 Ir2 H103 78.8(19) . . ?
H102 Ir2 H103 123.9(19) . . ?
O2 C125 Ir2 177.5(8) . . ?
C18 Si2 C16 109.1(5) . . ?
C18 Si2 C17 105.3(5) . . ?
C16 Si2 C17 109.8(5) . . ?
C18 Si2 C7 109.4(4) . . ?
C16 Si2 C7 115.9(4) . . ?
C17 Si2 C7 106.8(3) . . ?
C21 Si3 C19 107.8(6) . . ?
C21 Si3 C20 106.7(5) . . ?
C19 Si3 C20 110.1(5) . . ?
C21 Si3 C8 118.2(5) . . ?
C19 Si3 C8 105.8(3) . . ?
C20 Si3 C8 108.2(3) . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C26 P1 115.4(15) . . ?
C27 C26 H26A 108.4 . . ?
P1 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
P1 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C30 P1 107.2(5) . . ?
C31 C30 H30A 110.3 . . ?
P1 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
P1 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P2 114.7(6) . . ?
C33 C32 H32A 108.6 . . ?
P2 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
P2 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 C36 P2 110.1(7) . . ?
C37 C36 H36A 109.6 . . ?
P2 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
P2 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 Si12 C117 111.5(6) . . ?
C7 Si12 C116 109.8(5) . . ?
C117 Si12 C116 108.0(7) . . ?
C7 Si12 C118 112.5(4) . . ?
C117 Si12 C118 107.0(6) . . ?
C116 Si12 C118 107.8(6) . . ?
C8 Si13 C121 108.3(8) . . ?
C8 Si13 C119 110.6(6) . . ?
C121 Si13 C119 108.9(10) . . ?
C8 Si13 C120 110.4(5) . . ?
C121 Si13 C120 108.4(10) . . ?
C119 Si13 C120 110.3(10) . . ?
Si12 C116 H11D 109.5 . . ?
Si12 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
Si12 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
Si12 C117 H11G 109.5 . . ?
Si12 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
Si12 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
Si12 C118 H11J 109.5 . . ?
Si12 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
Si12 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
Si13 C119 H11M 109.5 . . ?
Si13 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
Si13 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
Si13 C120 H12D 109.5 . . ?
Si13 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
Si13 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
Si13 C121 H12G 109.5 . . ?
Si13 C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
Si13 C121 H12I 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C127 C126 P1 103(3) . . ?
C127 C126 H12J 111.2 . . ?
P1 C126 H12J 111.2 . . ?
C127 C126 H12K 111.2 . . ?
P1 C126 H12K 111.2 . . ?
H12J C126 H12K 109.1 . . ?
C126 C127 H12L 109.5 . . ?
C126 C127 H12M 109.5 . . ?
H12L C127 H12M 109.5 . . ?
C126 C127 H12N 109.5 . . ?
H12L C127 H12N 109.5 . . ?
H12M C127 H12N 109.5 . . ?
C131 C130 P1 96.4(8) . . ?
C131 C130 H13D 112.5 . . ?
P1 C130 H13D 112.5 . . ?
C131 C130 H13E 112.5 . . ?
P1 C130 H13E 112.5 . . ?
H13D C130 H13E 110.0 . . ?
C130 C131 H13F 109.5 . . ?
C130 C131 H13G 109.5 . . ?
H13F C131 H13G 109.5 . . ?
C130 C131 H13H 109.5 . . ?
H13F C131 H13H 109.5 . . ?
H13G C131 H13H 109.5 . . ?
C133 C132 P2 111.7(8) . . ?
C133 C132 H13I 109.3 . . ?
P2 C132 H13I 109.3 . . ?
C133 C132 H13J 109.3 . . ?
P2 C132 H13J 109.3 . . ?
H13I C132 H13J 107.9 . . ?
C132 C133 H13K 109.5 . . ?
C132 C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
C132 C133 H13M 109.5 . . ?
H13K C133 H13M 109.5 . . ?
H13L C133 H13M 109.5 . . ?
C137 C136 P2 117.7(16) . . ?
C137 C136 H13N 107.9 . . ?
P2 C136 H13N 107.9 . . ?
C137 C136 H13O 107.9 . . ?
P2 C136 H13O 107.9 . . ?
H13N C136 H13O 107.2 . . ?
C136 C137 H13P 109.5 . . ?
C136 C137 H13Q 109.5 . . ?
H13P C137 H13Q 109.5 . . ?
C136 C137 H13R 109.5 . . ?
H13P C137 H13R 109.5 . . ?
H13Q C137 H13R 109.5 . . ?

_refine_diff_density_max         1.609
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_MA208_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2208294'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_vrf_PLAT910_MA208_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 
RESPONSE: reflections effected by the beamstop were omitted. 
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C45 H77 Ge Ir P3, C6 H4 F2'
_chemical_formula_sum            'C83 H93 B F26 Ge Ir P3'
_chemical_formula_weight         1953.12

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
H H 0.0000 0.0000 '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                   13.1189(5)
_cell_length_b                   16.5312(8)
_cell_length_c                   20.4703(9)
_cell_angle_alpha                83.579(2)
_cell_angle_beta                 77.942(2)
_cell_angle_gamma                86.174(2)
_cell_volume                     4309.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9663
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      26.87

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    2.045
_shelx_estimated_absorpt_T_min   0.572
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6135
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            68208
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.496
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17584
_reflns_number_gt                14602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+6.2849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17584
_refine_ls_number_parameters     1090
_refine_ls_number_restraints     367
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.051
_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
P1 P -0.06284(9) 0.81856(8) 0.84294(6) 0.0271(3) Uani 1 1 d . . . . .
F1 F 0.1072(2) 0.8372(2) 0.04495(15) 0.0423(8) Uani 1 1 d . . . . .
C1 C 0.0965(3) 0.7544(3) 0.5748(2) 0.0160(8) Uani 1 1 d . . . . .
C2 C 0.0331(3) 0.7059(3) 0.5499(2) 0.0169(8) Uani 1 1 d . . . . .
C3 C 0.0270(3) 0.7198(3) 0.4820(2) 0.0206(9) Uani 1 1 d . . . . .
H3 H -0.016178 0.687534 0.464352 0.025 Uiso 1 1 calc R U . . .
F4 F 0.2445(2) 0.92753(19) 0.30299(14) 0.0360(7) Uani 1 1 d . . . . .
C4 C 0.0836(3) 0.7804(3) 0.4403(2) 0.0201(9) Uani 1 1 d . . . . .
H4 H 0.076990 0.790826 0.394780 0.024 Uiso 1 1 calc R U . . .
F5 F 0.4097(2) 0.89979(18) 0.27799(13) 0.0301(6) Uani 1 1 d . . . . .
C5 C 0.1504(3) 0.8261(3) 0.4650(2) 0.0193(9) Uani 1 1 d . . . . .
H5 H 0.190392 0.866436 0.435880 0.023 Uiso 1 1 calc R U . . .
F6 F 0.3073(3) 0.8066(2) 0.32677(14) 0.0466(7) Uani 1 1 d . . . . .
C6 C 0.1586(3) 0.8128(3) 0.5321(2) 0.0163(8) Uani 1 1 d . . . . .
C7 C 0.2367(3) 0.8566(3) 0.5580(2) 0.0164(8) Uani 1 1 d . . . . .
C8 C 0.2162(3) 0.9366(3) 0.5752(2) 0.0206(9) Uani 1 1 d . . . . .
C9 C 0.2909(3) 0.9737(3) 0.6001(2) 0.0213(9) Uani 1 1 d . . . . .
H9 H 0.276319 1.027456 0.612882 0.026 Uiso 1 1 calc R U . . .
F10 F 0.8769(2) 0.7393(2) 0.08713(19) 0.0552(10) Uani 1 1 d . . . . .
C10 C 0.3860(3) 0.9344(3) 0.6066(2) 0.0200(9) Uani 1 1 d . . . . .
F11 F 0.8993(2) 0.6109(2) 0.08115(17) 0.0487(9) Uani 1 1 d . . . . .
Ir1 Ir 0.07653(2) 0.75597(2) 0.77738(2) 0.02286(7) Uani 1 1 d D . . . .
C11 C 0.4055(3) 0.8565(3) 0.5877(2) 0.0188(9) Uani 1 1 d . . . . .
H11 H 0.470743 0.829540 0.591054 0.023 Uiso 1 1 calc R U . . .
F12 F 0.8987(2) 0.6584(2) 0.17393(15) 0.0365(7) Uani 1 1 d . . . . .
C12 C 0.3328(3) 0.8152(3) 0.5637(2) 0.0172(8) Uani 1 1 d . . . . .
F13 F 0.6844(2) 1.05929(18) 0.04921(16) 0.0354(7) Uani 1 1 d . . . . .
C13 C 0.3614(3) 0.7303(3) 0.5421(2) 0.0202(9) Uani 1 1 d . . . . .
H13 H 0.296472 0.707264 0.534828 0.024 Uiso 1 1 calc R U . . .
F14 F 0.8143(2) 0.9987(2) -0.00778(18) 0.0490(9) Uani 1 1 d . . . . .
C14 C 0.4027(4) 0.6728(3) 0.5950(3) 0.0355(12) Uani 1 1 d . . . . .
H14A H 0.419140 0.618944 0.578779 0.053 Uiso 1 1 calc R U . . .
H14B H 0.349561 0.668236 0.636551 0.053 Uiso 1 1 calc R U . . .
H14C H 0.465877 0.694295 0.603654 0.053 Uiso 1 1 calc R U . . .
F15 F 0.7488(3) 0.9492(2) 0.09223(18) 0.0530(10) Uani 1 1 d . . . . .
C15 C 0.4403(5) 0.7343(4) 0.4751(3) 0.0466(15) Uani 1 1 d . . . . .
H15A H 0.456702 0.679222 0.461389 0.070 Uiso 1 1 calc R U . . .
H15B H 0.504181 0.758057 0.480407 0.070 Uiso 1 1 calc R U . . .
H15C H 0.410328 0.768211 0.440788 0.070 Uiso 1 1 calc R U . . .
F16 F 0.6387(2) 0.9498(2) -0.19557(13) 0.0362(7) Uani 1 1 d . . . . .
C16 C 0.1165(3) 0.9849(3) 0.5650(3) 0.0285(11) Uani 1 1 d . . . . .
H16 H 0.071407 0.947562 0.549577 0.034 Uiso 1 1 calc R U . . .
F17 F 0.4964(2) 1.01245(19) -0.15383(14) 0.0374(7) Uani 1 1 d . . . . .
C17 C 0.0550(4) 1.0151(4) 0.6313(3) 0.0481(16) Uani 1 1 d . . . . .
H17A H 0.093230 1.057667 0.644190 0.072 Uiso 1 1 calc R U . . .
H17B H 0.046614 0.969499 0.666608 0.072 Uiso 1 1 calc R U . . .
H17C H -0.013849 1.037379 0.625067 0.072 Uiso 1 1 calc R U . . .
F18 F 0.4942(3) 0.8885(2) -0.17063(14) 0.0404(8) Uani 1 1 d . . . . .
C18 C 0.1393(4) 1.0553(4) 0.5115(3) 0.0483(16) Uani 1 1 d . . . . .
H18A H 0.174640 1.034819 0.469112 0.072 Uiso 1 1 calc R U . . .
H18B H 0.184372 1.092554 0.525067 0.072 Uiso 1 1 calc R U . . .
H18C H 0.073772 1.084423 0.505621 0.072 Uiso 1 1 calc R U . . .
F19 F 0.5016(3) 0.6121(3) -0.19831(15) 0.0554(10) Uani 1 1 d . . . . .
C19 C 0.4651(3) 0.9795(3) 0.6331(2) 0.0207(9) Uani 1 1 d . . . . .
H19 H 0.427237 1.001937 0.675331 0.025 Uiso 1 1 calc R U . . .
F20 F 0.5954(2) 0.51493(18) -0.15965(14) 0.0323(6) Uani 1 1 d . . . . .
C20 C 0.5565(4) 0.9256(3) 0.6502(3) 0.0296(11) Uani 1 1 d . . . . .
H20A H 0.597543 0.904921 0.609242 0.044 Uiso 1 1 calc R U . . .
H20B H 0.530053 0.879707 0.682498 0.044 Uiso 1 1 calc R U . . .
H20C H 0.600636 0.957467 0.669829 0.044 Uiso 1 1 calc R U . . .
F21 F 0.6423(3) 0.6383(2) -0.16778(15) 0.0481(9) Uani 1 1 d . . . . .
B1 B 0.4889(3) 0.7385(3) 0.0660(2) 0.0158(9) Uani 1 1 d . . . . .
P2 P 0.21780(9) 0.80052(8) 0.80995(6) 0.0247(3) Uani 1 1 d . . . . .
F2 F 0.0478(2) 0.9112(2) 0.12492(17) 0.0475(9) Uani 1 1 d . . . . .
C21 C 0.5050(4) 1.0514(3) 0.5834(3) 0.0355(12) Uani 1 1 d . . . . .
H21A H 0.546324 1.031348 0.542303 0.053 Uiso 1 1 calc R U . . .
H21B H 0.548691 1.083385 0.603319 0.053 Uiso 1 1 calc R U . . .
H21C H 0.445714 1.085735 0.572691 0.053 Uiso 1 1 calc R U . . .
C22 C -0.0248(3) 0.6379(3) 0.5945(2) 0.0178(9) Uani 1 1 d . . . . .
C23 C 0.0274(3) 0.5618(3) 0.6049(2) 0.0184(9) Uani 1 1 d . . . . .
C24 C -0.0281(3) 0.4982(3) 0.6441(2) 0.0216(9) Uani 1 1 d . . . . .
H24 H 0.006777 0.446574 0.650625 0.026 Uiso 1 1 calc R U . . .
C25 C -0.1336(3) 0.5082(3) 0.6740(2) 0.0209(9) Uani 1 1 d . . . . .
C26 C -0.1828(3) 0.5838(3) 0.6636(2) 0.0231(10) Uani 1 1 d . . . . .
H26 H -0.254305 0.591361 0.684037 0.028 Uiso 1 1 calc R U . . .
C27 C -0.1317(3) 0.6494(3) 0.6242(2) 0.0204(9) Uani 1 1 d . . . . .
C28 C -0.1893(3) 0.7299(3) 0.6125(3) 0.0270(10) Uani 1 1 d . . . . .
H28 H -0.138236 0.768291 0.584141 0.032 Uiso 1 1 calc R U . . .
C29 C -0.2346(5) 0.7675(4) 0.6785(3) 0.0401(13) Uani 1 1 d . . . . .
H29A H -0.262825 0.822835 0.668408 0.060 Uiso 1 1 calc R U . . .
H29B H -0.179396 0.769613 0.703914 0.060 Uiso 1 1 calc R U . . .
H29C H -0.290428 0.734098 0.705249 0.060 Uiso 1 1 calc R U . . .
C30 C -0.2764(5) 0.7214(4) 0.5741(3) 0.0460(15) Uani 1 1 d . . . . .
H30A H -0.308080 0.775322 0.563468 0.069 Uiso 1 1 calc R U . . .
H30B H -0.329712 0.686537 0.602044 0.069 Uiso 1 1 calc R U . . .
H30C H -0.246935 0.696861 0.532467 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1413(3) 0.5449(3) 0.5720(2) 0.0204(9) Uani 1 1 d . . . . .
H31 H 0.170496 0.598046 0.550451 0.025 Uiso 1 1 calc R U . . .
C32 C 0.1504(4) 0.4885(4) 0.5171(3) 0.0331(12) Uani 1 1 d . . . . .
H32A H 0.110592 0.512646 0.483675 0.050 Uiso 1 1 calc R U . . .
H32B H 0.122511 0.435684 0.536807 0.050 Uiso 1 1 calc R U . . .
H32C H 0.223875 0.480737 0.495423 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2059(4) 0.5110(4) 0.6233(3) 0.0364(13) Uani 1 1 d . . . . .
H33A H 0.279356 0.505128 0.600909 0.055 Uiso 1 1 calc R U . . .
H33B H 0.181010 0.457692 0.643938 0.055 Uiso 1 1 calc R U . . .
H33C H 0.199062 0.548407 0.658040 0.055 Uiso 1 1 calc R U . . .
C34 C -0.1953(3) 0.4371(3) 0.7124(2) 0.0269(10) Uani 1 1 d . . . . .
H34 H -0.262661 0.460472 0.737250 0.032 Uiso 1 1 calc R U . . .
C35 C -0.1419(6) 0.3886(5) 0.7644(4) 0.070(2) Uani 1 1 d . . . . .
H35A H -0.074672 0.365358 0.742028 0.104 Uiso 1 1 calc R U . . .
H35B H -0.186173 0.344566 0.787918 0.104 Uiso 1 1 calc R U . . .
H35C H -0.130357 0.424637 0.796845 0.104 Uiso 1 1 calc R U . . .
P3 P 0.07179(9) 0.62878(8) 0.83801(6) 0.0257(3) Uani 1 1 d . . . . .
F3 F 0.0379(2) 0.7835(2) 0.14280(19) 0.0558(10) Uani 1 1 d . . . . .
C36 C -0.2221(5) 0.3836(4) 0.6632(3) 0.0522(18) Uani 1 1 d . . . . .
H36A H -0.258751 0.416769 0.631820 0.078 Uiso 1 1 calc R U . . .
H36B H -0.267062 0.340524 0.687907 0.078 Uiso 1 1 calc R U . . .
H36C H -0.157824 0.358882 0.638194 0.078 Uiso 1 1 calc R U . . .
C37 C -0.1852(4) 0.7666(4) 0.8649(3) 0.0391(13) Uani 1 1 d . . . . .
H37A H -0.207312 0.756413 0.823805 0.059 Uiso 1 1 calc R U . . .
H37B H -0.238752 0.800822 0.891206 0.059 Uiso 1 1 calc R U . . .
H37C H -0.175399 0.714676 0.891491 0.059 Uiso 1 1 calc R U . . .
C38 C -0.1027(4) 0.9187(4) 0.8061(3) 0.0371(13) Uani 1 1 d . . . . .
H38A H -0.043761 0.954571 0.797008 0.056 Uiso 1 1 calc R U . . .
H38B H -0.160869 0.942261 0.837518 0.056 Uiso 1 1 calc R U . . .
H38C H -0.124641 0.912739 0.764038 0.056 Uiso 1 1 calc R U . . .
C39 C -0.0467(4) 0.8418(4) 0.9257(3) 0.0411(14) Uani 1 1 d . . . . .
H39A H 0.005584 0.883042 0.920051 0.062 Uiso 1 1 calc R U . . .
H39B H -0.023588 0.792123 0.950469 0.062 Uiso 1 1 calc R U . . .
H39C H -0.113435 0.862578 0.950821 0.062 Uiso 1 1 calc R U . . .
C40 C 0.3439(4) 0.7669(3) 0.7618(2) 0.0298(11) Uani 1 1 d . . . . .
H40A H 0.348685 0.786141 0.714212 0.045 Uiso 1 1 calc R U . . .
H40B H 0.350611 0.707268 0.767021 0.045 Uiso 1 1 calc R U . . .
H40C H 0.400008 0.789319 0.778211 0.045 Uiso 1 1 calc R U . . .
C41 C 0.2264(5) 0.9109(3) 0.7993(3) 0.0387(13) Uani 1 1 d . . . . .
H41A H 0.229107 0.930826 0.752047 0.058 Uiso 1 1 calc R U . . .
H41B H 0.289680 0.925432 0.812737 0.058 Uiso 1 1 calc R U . . .
H41C H 0.165062 0.935682 0.827260 0.058 Uiso 1 1 calc R U . . .
C42 C 0.2367(4) 0.7748(3) 0.8962(2) 0.0294(11) Uani 1 1 d . . . . .
H42A H 0.248419 0.715748 0.904573 0.044 Uiso 1 1 calc R U . . .
H42B H 0.174439 0.792659 0.927727 0.044 Uiso 1 1 calc R U . . .
H42C H 0.297360 0.802351 0.902467 0.044 Uiso 1 1 calc R U . . .
C43 C 0.1973(4) 0.5734(3) 0.8304(3) 0.0321(11) Uani 1 1 d . . . . .
H43A H 0.224412 0.564329 0.783287 0.048 Uiso 1 1 calc R U . . .
H43B H 0.188989 0.520837 0.857772 0.048 Uiso 1 1 calc R U . . .
H43C H 0.246340 0.605263 0.845963 0.048 Uiso 1 1 calc R U . . .
C44 C 0.0234(4) 0.6199(4) 0.9286(2) 0.0352(12) Uani 1 1 d . . . . .
H44A H -0.048631 0.642305 0.938534 0.053 Uiso 1 1 calc R U . . .
H44B H 0.067304 0.650262 0.949682 0.053 Uiso 1 1 calc R U . . .
H44C H 0.025398 0.562385 0.946394 0.053 Uiso 1 1 calc R U . . .
C45 C -0.0083(4) 0.5589(4) 0.8111(3) 0.0414(14) Uani 1 1 d . . . . .
H45A H 0.021763 0.548215 0.764735 0.062 Uiso 1 1 calc R U . . .
H45B H -0.079070 0.583129 0.813697 0.062 Uiso 1 1 calc R U . . .
H45C H -0.010770 0.507668 0.840414 0.062 Uiso 1 1 calc R U . . .
C46 C 0.3854(3) 0.7793(3) 0.1127(2) 0.0151(8) Uani 1 1 d . . . . .
C47 C 0.3894(3) 0.8082(3) 0.1738(2) 0.0181(9) Uani 1 1 d . . . . .
H47 H 0.453078 0.800946 0.189353 0.022 Uiso 1 1 calc R U . . .
C48 C 0.3048(3) 0.8470(3) 0.2128(2) 0.0178(9) Uani 1 1 d . . . . .
C49 C 0.2102(3) 0.8589(3) 0.1922(2) 0.0213(9) Uani 1 1 d . . . . .
H49 H 0.151485 0.884259 0.219053 0.026 Uiso 1 1 calc R U . . .
C50 C 0.2041(3) 0.8322(3) 0.1308(2) 0.0211(9) Uani 1 1 d . . . . .
C51 C 0.2891(3) 0.7947(3) 0.0920(2) 0.0178(9) Uani 1 1 d . . . . .
H51 H 0.282553 0.778602 0.050005 0.021 Uiso 1 1 calc R U . . .
C52 C 0.3162(4) 0.8702(3) 0.2796(2) 0.0237(10) Uani 1 1 d . . . . .
C53 C 0.1002(3) 0.8409(3) 0.1097(3) 0.0288(11) Uani 1 1 d . . . . .
C54 C 0.4587(3) 0.6712(3) 0.0202(2) 0.0143(8) Uani 1 1 d . . . . .
C55 C 0.3720(3) 0.6236(3) 0.0415(2) 0.0177(9) Uani 1 1 d . . . . .
H55 H 0.327461 0.630894 0.083650 0.021 Uiso 1 1 calc R U . . .
C56 C 0.3481(3) 0.5653(3) 0.0031(2) 0.0190(9) Uani 1 1 d D U . . .
C57 C 0.4093(3) 0.5531(3) -0.0592(2) 0.0216(9) Uani 1 1 d . . . . .
H57 H 0.392636 0.514130 -0.085646 0.026 Uiso 1 1 calc R U . . .
C58 C 0.4967(3) 0.6005(3) -0.0817(2) 0.0197(9) Uani 1 1 d . . . . .
C59 C 0.5212(3) 0.6571(3) -0.0429(2) 0.0171(8) Uani 1 1 d . . . . .
H59 H 0.582070 0.687266 -0.059324 0.021 Uiso 1 1 calc R U . . .
C60 C 0.5589(4) 0.5920(3) -0.1512(2) 0.0271(10) Uani 1 1 d . . . . .
C61 C 0.2519(3) 0.5182(3) 0.0287(2) 0.0261(9) Uani 1 1 d D U . . .
F1A F 0.2207(11) 0.5139(11) 0.0955(5) 0.0365(7) Uani 0.203(5) 1 d D U P A 3
F2A F 0.2656(11) 0.4414(7) 0.0145(8) 0.0323(6) Uani 0.203(5) 1 d D U P A 3
F3A F 0.1744(11) 0.5512(12) 0.0037(10) 0.0558(10) Uani 0.203(5) 1 d D U P A 3
F4A F 0.2249(4) 0.4788(3) -0.0187(2) 0.0568(16) Uani 0.797(5) 1 d D U P A 4
F5A F 0.1673(3) 0.5666(3) 0.0494(3) 0.0487(13) Uani 0.797(5) 1 d D U P A 4
F6A F 0.2579(3) 0.4641(3) 0.0798(2) 0.0540(15) Uani 0.797(5) 1 d D U P A 4
C62 C 0.5462(3) 0.8180(3) 0.0201(2) 0.0167(8) Uani 1 1 d . . . . .
C63 C 0.5266(3) 0.8459(3) -0.0435(2) 0.0157(8) Uani 1 1 d . . . . .
H63 H 0.482263 0.815982 -0.062173 0.019 Uiso 1 1 calc R U . . .
C64 C 0.5693(3) 0.9153(3) -0.0803(2) 0.0176(9) Uani 1 1 d . . . . .
C65 C 0.6335(3) 0.9622(3) -0.0551(2) 0.0199(9) Uani 1 1 d . . . . .
H65 H 0.662776 1.010036 -0.080112 0.024 Uiso 1 1 calc R U . . .
C66 C 0.6529(3) 0.9359(3) 0.0085(2) 0.0194(9) Uani 1 1 d . . . . .
C67 C 0.6095(3) 0.8666(3) 0.0450(2) 0.0174(9) Uani 1 1 d . . . . .
H67 H 0.623272 0.851501 0.088561 0.021 Uiso 1 1 calc R U . . .
C68 C 0.7242(3) 0.9851(3) 0.0363(2) 0.0226(9) Uani 1 1 d . . . . .
C69 C 0.5499(3) 0.9408(3) -0.1498(2) 0.0233(10) Uani 1 1 d . . . . .
C70 C 0.5644(3) 0.6904(3) 0.1143(2) 0.0157(8) Uani 1 1 d . . . . .
C71 C 0.6737(3) 0.6922(3) 0.0975(2) 0.0190(9) Uani 1 1 d . . . . .
H71 H 0.705832 0.717862 0.055062 0.023 Uiso 1 1 calc R U . . .
C72 C 0.7363(3) 0.6575(3) 0.1413(2) 0.0190(9) Uani 1 1 d . . . . .
C73 C 0.6935(3) 0.6157(3) 0.2019(2) 0.0222(9) Uani 1 1 d . . . . .
H73 H 0.736372 0.592363 0.231811 0.027 Uiso 1 1 calc R U . . .
C74 C 0.5860(3) 0.6087(3) 0.2181(2) 0.0189(9) Uani 1 1 d D U . . .
C75 C 0.5230(3) 0.6451(3) 0.1751(2) 0.0178(9) Uani 1 1 d . . . . .
H75 H 0.449775 0.639102 0.187404 0.021 Uiso 1 1 calc R U . . .
C76 C 0.8525(4) 0.6670(3) 0.1213(3) 0.0302(11) Uani 1 1 d . . . . .
C77 C 0.5396(3) 0.5637(3) 0.2843(2) 0.0269(10) Uani 1 1 d D U . . .
F1B F 0.4408(10) 0.5637(14) 0.2974(12) 0.0552(10) Uani 0.203(5) 1 d D U P A 3
F2B F 0.5767(15) 0.5814(12) 0.3363(7) 0.0466(7) Uani 0.203(5) 1 d D U P A 3
F3B F 0.578(2) 0.4869(10) 0.2864(16) 0.054(6) Uani 0.203(5) 1 d D U P A 3
F4B F 0.5989(5) 0.4997(4) 0.3012(4) 0.067(2) Uani 0.797(5) 1 d D U P A 4
F5B F 0.4479(3) 0.5319(3) 0.2856(2) 0.0335(10) Uani 0.797(5) 1 d D U P A 4
F6B F 0.5265(4) 0.6091(3) 0.33465(19) 0.0466(7) Uani 0.797(5) 1 d D U P A 4
F100 F -0.0401(3) 0.8160(3) 0.2794(2) 0.0622(11) Uani 1 1 d . . . . .
C100 C -0.1442(4) 0.8092(4) 0.2861(3) 0.0401(13) Uani 1 1 d . . . . .
F101 F -0.1373(3) 0.7108(3) 0.3762(2) 0.0663(11) Uani 1 1 d . . . . .
C101 C -0.1932(5) 0.7557(4) 0.3361(3) 0.0408(13) Uani 1 1 d . . . . .
C102 C -0.2984(4) 0.7470(4) 0.3452(3) 0.0420(14) Uani 1 1 d . . . . .
H102 H -0.332626 0.709666 0.380264 0.050 Uiso 1 1 calc R U . . .
C103 C -0.3542(4) 0.7927(4) 0.3031(3) 0.0455(15) Uani 1 1 d . . . . .
H103 H -0.427116 0.786579 0.308876 0.055 Uiso 1 1 calc R U . . .
C104 C -0.3052(5) 0.8465(4) 0.2532(3) 0.0470(15) Uani 1 1 d . . . . .
H104 H -0.344499 0.878250 0.224684 0.056 Uiso 1 1 calc R U . . .
C105 C -0.1983(5) 0.8558(4) 0.2434(3) 0.0468(15) Uani 1 1 d . . . . .
H105 H -0.163683 0.893145 0.208419 0.056 Uiso 1 1 calc R U . . .
Ge1 Ge 0.0866(4) 0.7319(4) 0.67137(10) 0.0148(7) Uani 0.60(2) 1 d . . P B 1
Ge2 Ge 0.1078(7) 0.7575(9) 0.66847(17) 0.0213(13) Uani 0.40(2) 1 d . . P B 2
H100 H 0.101(5) 0.847(2) 0.735(3) 0.06(2) 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
P1 C37 1.820(5) . ?
P1 C38 1.830(6) . ?
P1 C39 1.836(5) . ?
P1 Ir1 2.2906(12) . ?
F1 C53 1.317(6) . ?
C1 C2 1.397(6) . ?
C1 C6 1.408(6) . ?
C1 Ge1 1.948(4) . ?
C1 Ge2 1.960(5) . ?
C2 C3 1.402(6) . ?
C2 C22 1.506(6) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
F4 C52 1.345(5) . ?
C4 C5 1.398(6) . ?
C4 H4 0.9500 . ?
F5 C52 1.344(5) . ?
C5 C6 1.391(6) . ?
C5 H5 0.9500 . ?
F6 C52 1.340(6) . ?
C6 C7 1.505(6) . ?
C7 C8 1.400(6) . ?
C7 C12 1.415(6) . ?
C8 C9 1.398(6) . ?
C8 C16 1.527(6) . ?
C9 C10 1.393(6) . ?
C9 H9 0.9500 . ?
F10 C76 1.339(6) . ?
C10 C11 1.379(6) . ?
C10 C19 1.534(6) . ?
F11 C76 1.340(6) . ?
Ir1 Ge2 2.179(3) . ?
Ir1 Ge1 2.225(2) . ?
Ir1 P2 2.2868(12) . ?
Ir1 P3 2.3166(14) . ?
Ir1 H100 1.67(2) . ?
C11 C12 1.405(6) . ?
C11 H11 0.9500 . ?
F12 C76 1.333(5) . ?
C12 C13 1.519(6) . ?
F13 C68 1.332(5) . ?
C13 C14 1.521(7) . ?
C13 C15 1.533(7) . ?
C13 H13 1.0000 . ?
F14 C68 1.345(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F15 C68 1.321(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F16 C69 1.339(5) . ?
C16 C18 1.505(8) . ?
C16 C17 1.543(8) . ?
C16 H16 1.0000 . ?
F17 C69 1.340(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F18 C69 1.328(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F19 C60 1.343(6) . ?
C19 C21 1.519(7) . ?
C19 C20 1.523(6) . ?
C19 H19 1.0000 . ?
F20 C60 1.348(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F21 C60 1.340(6) . ?
B1 C46 1.641(6) . ?
B1 C70 1.648(6) . ?
B1 C54 1.649(6) . ?
B1 C62 1.654(6) . ?
P2 C41 1.821(6) . ?
P2 C40 1.826(5) . ?
P2 C42 1.834(5) . ?
F2 C53 1.344(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.409(6) . ?
C22 C27 1.417(6) . ?
C23 C24 1.396(6) . ?
C23 C31 1.527(6) . ?
C24 C25 1.399(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(7) . ?
C25 C34 1.519(6) . ?
C26 C27 1.397(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.507(7) . ?
C28 C30 1.538(7) . ?
C28 C29 1.538(7) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.520(6) . ?
C31 C32 1.521(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.520(7) . ?
C34 C35 1.520(8) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
P3 C45 1.812(5) . ?
P3 C43 1.816(5) . ?
P3 C44 1.824(5) . ?
F3 C53 1.326(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.400(6) . ?
C46 C51 1.414(5) . ?
C47 C48 1.389(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(6) . ?
C48 C52 1.499(6) . ?
C49 C50 1.397(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(6) . ?
C50 C53 1.507(6) . ?
C51 H51 0.9500 . ?
C54 C55 1.393(6) . ?
C54 C59 1.414(6) . ?
C55 C56 1.399(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(6) . ?
C56 C61 1.496(6) . ?
C57 C58 1.399(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(6) . ?
C58 C60 1.501(6) . ?
C59 H59 0.9500 . ?
C61 F3A 1.293(11) . ?
C61 F6A 1.310(6) . ?
C61 F2A 1.327(11) . ?
C61 F1A 1.339(11) . ?
C61 F4A 1.344(5) . ?
C61 F5A 1.346(6) . ?
C62 C67 1.397(6) . ?
C62 C63 1.403(6) . ?
C63 C64 1.383(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(6) . ?
C64 C69 1.506(6) . ?
C65 C66 1.395(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.383(6) . ?
C66 C68 1.513(6) . ?
C67 H67 0.9500 . ?
C70 C75 1.404(6) . ?
C70 C71 1.405(5) . ?
C71 C72 1.392(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.378(6) . ?
C72 C76 1.508(6) . ?
C73 C74 1.390(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(6) . ?
C74 C77 1.500(6) . ?
C75 H75 0.9500 . ?
C77 F1B 1.267(12) . ?
C77 F6B 1.318(6) . ?
C77 F2B 1.327(11) . ?
C77 F4B 1.328(7) . ?
C77 F3B 1.333(13) . ?
C77 F5B 1.338(5) . ?
F100 C100 1.355(6) . ?
C100 C101 1.358(8) . ?
C100 C105 1.377(8) . ?
F101 C101 1.342(7) . ?
C101 C102 1.369(8) . ?
C102 C103 1.376(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.358(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.392(9) . ?
C104 H104 0.9500 . ?
C105 H105 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
C37 P1 C38 102.3(3) . . ?
C37 P1 C39 101.3(3) . . ?
C38 P1 C39 101.7(3) . . ?
C37 P1 Ir1 117.8(2) . . ?
C38 P1 Ir1 114.22(18) . . ?
C39 P1 Ir1 117.13(18) . . ?
C2 C1 C6 121.1(4) . . ?
C2 C1 Ge1 112.9(4) . . ?
C6 C1 Ge1 126.0(4) . . ?
C2 C1 Ge2 127.8(6) . . ?
C6 C1 Ge2 111.1(6) . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 C22 120.7(4) . . ?
C3 C2 C22 120.4(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 C7 120.9(4) . . ?
C1 C6 C7 120.2(4) . . ?
C8 C7 C12 120.4(4) . . ?
C8 C7 C6 121.4(4) . . ?
C12 C7 C6 118.2(4) . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 C16 119.5(4) . . ?
C7 C8 C16 121.6(4) . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 118.0(4) . . ?
C11 C10 C19 122.9(4) . . ?
C9 C10 C19 119.1(4) . . ?
Ge2 Ir1 P2 109.6(4) . . ?
Ge1 Ir1 P2 120.31(18) . . ?
Ge2 Ir1 P1 126.64(8) . . ?
Ge1 Ir1 P1 125.39(7) . . ?
P2 Ir1 P1 103.71(5) . . ?
Ge2 Ir1 P3 116.4(4) . . ?
Ge1 Ir1 P3 105.35(18) . . ?
P2 Ir1 P3 97.40(4) . . ?
P1 Ir1 P3 98.75(5) . . ?
Ge2 Ir1 H100 65(2) . . ?
Ge1 Ir1 H100 77(2) . . ?
P2 Ir1 H100 74(2) . . ?
P1 Ir1 H100 87(2) . . ?
P3 Ir1 H100 170(2) . . ?
C10 C11 C12 122.7(4) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C7 117.9(4) . . ?
C11 C12 C13 119.5(4) . . ?
C7 C12 C13 122.5(4) . . ?
C12 C13 C14 112.8(4) . . ?
C12 C13 C15 110.4(4) . . ?
C14 C13 C15 110.5(4) . . ?
C12 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C8 111.5(4) . . ?
C18 C16 C17 110.5(5) . . ?
C8 C16 C17 111.3(4) . . ?
C18 C16 H16 107.8 . . ?
C8 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 110.0(4) . . ?
C21 C19 C10 110.4(4) . . ?
C20 C19 C10 114.1(4) . . ?
C21 C19 H19 107.3 . . ?
C20 C19 H19 107.3 . . ?
C10 C19 H19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C46 B1 C70 109.7(3) . . ?
C46 B1 C54 112.3(3) . . ?
C70 B1 C54 107.1(3) . . ?
C46 B1 C62 103.5(3) . . ?
C70 B1 C62 111.3(3) . . ?
C54 B1 C62 112.9(3) . . ?
C41 P2 C40 102.2(3) . . ?
C41 P2 C42 102.2(3) . . ?
C40 P2 C42 101.3(2) . . ?
C41 P2 Ir1 113.90(19) . . ?
C40 P2 Ir1 114.58(17) . . ?
C42 P2 Ir1 120.31(16) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.0(4) . . ?
C23 C22 C2 119.5(4) . . ?
C27 C22 C2 120.5(4) . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 C31 118.6(4) . . ?
C22 C23 C31 122.3(4) . . ?
C23 C24 C25 121.9(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 118.0(4) . . ?
C26 C25 C34 120.4(4) . . ?
C24 C25 C34 121.4(4) . . ?
C25 C26 C27 122.7(4) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C22 118.4(4) . . ?
C26 C27 C28 120.9(4) . . ?
C22 C27 C28 120.7(4) . . ?
C27 C28 C30 111.2(4) . . ?
C27 C28 C29 112.1(4) . . ?
C30 C28 C29 110.1(4) . . ?
C27 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 110.9(4) . . ?
C33 C31 C23 111.8(4) . . ?
C32 C31 C23 111.1(3) . . ?
C33 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C23 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C34 C36 109.6(4) . . ?
C25 C34 C35 113.6(4) . . ?
C36 C34 C35 112.2(6) . . ?
C25 C34 H34 107.0 . . ?
C36 C34 H34 107.0 . . ?
C35 C34 H34 107.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C45 P3 C43 102.8(3) . . ?
C45 P3 C44 102.0(3) . . ?
C43 P3 C44 102.3(3) . . ?
C45 P3 Ir1 113.4(2) . . ?
C43 P3 Ir1 114.42(18) . . ?
C44 P3 Ir1 119.7(2) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P1 C37 H37A 109.5 . . ?
P1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
P1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P1 C38 H38A 109.5 . . ?
P1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
P1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P1 C39 H39A 109.5 . . ?
P1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
P1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P2 C40 H40A 109.5 . . ?
P2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
P2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P2 C41 H41A 109.5 . . ?
P2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
P2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P2 C42 H42A 109.5 . . ?
P2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
P2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P3 C43 H43A 109.5 . . ?
P3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
P3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P3 C44 H44A 109.5 . . ?
P3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
P3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P3 C45 H45A 109.5 . . ?
P3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
P3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 115.0(4) . . ?
C47 C46 B1 121.7(3) . . ?
C51 C46 B1 123.0(4) . . ?
C48 C47 C46 123.2(4) . . ?
C48 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
C49 C48 C47 120.5(4) . . ?
C49 C48 C52 121.0(4) . . ?
C47 C48 C52 118.4(4) . . ?
C48 C49 C50 117.8(4) . . ?
C48 C49 H49 121.1 . . ?
C50 C49 H49 121.1 . . ?
C51 C50 C49 121.2(4) . . ?
C51 C50 C53 120.4(4) . . ?
C49 C50 C53 118.3(4) . . ?
C50 C51 C46 122.2(4) . . ?
C50 C51 H51 118.9 . . ?
C46 C51 H51 118.9 . . ?
F6 C52 F5 105.3(4) . . ?
F6 C52 F4 106.8(4) . . ?
F5 C52 F4 106.3(4) . . ?
F6 C52 C48 112.4(4) . . ?
F5 C52 C48 112.9(3) . . ?
F4 C52 C48 112.6(4) . . ?
F1 C53 F3 108.1(4) . . ?
F1 C53 F2 106.9(4) . . ?
F3 C53 F2 104.5(4) . . ?
F1 C53 C50 113.7(4) . . ?
F3 C53 C50 110.5(4) . . ?
F2 C53 C50 112.5(4) . . ?
C55 C54 C59 115.7(4) . . ?
C55 C54 B1 122.6(4) . . ?
C59 C54 B1 121.7(3) . . ?
C54 C55 C56 122.3(4) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C57 C56 C55 121.2(4) . . ?
C57 C56 C61 119.7(4) . . ?
C55 C56 C61 119.0(4) . . ?
C56 C57 C58 117.4(4) . . ?
C56 C57 H57 121.3 . . ?
C58 C57 H57 121.3 . . ?
C59 C58 C57 121.2(4) . . ?
C59 C58 C60 121.0(4) . . ?
C57 C58 C60 117.7(4) . . ?
C58 C59 C54 122.1(4) . . ?
C58 C59 H59 118.9 . . ?
C54 C59 H59 118.9 . . ?
F21 C60 F19 106.7(4) . . ?
F21 C60 F20 106.1(4) . . ?
F19 C60 F20 105.3(4) . . ?
F21 C60 C58 113.5(4) . . ?
F19 C60 C58 112.1(4) . . ?
F20 C60 C58 112.5(4) . . ?
F3A C61 F2A 108.3(11) . . ?
F3A C61 F1A 106.6(11) . . ?
F2A C61 F1A 105.0(10) . . ?
F6A C61 F4A 107.0(5) . . ?
F6A C61 F5A 105.6(4) . . ?
F4A C61 F5A 103.9(4) . . ?
F3A C61 C56 111.1(8) . . ?
F6A C61 C56 114.3(4) . . ?
F2A C61 C56 112.3(7) . . ?
F1A C61 C56 113.2(7) . . ?
F4A C61 C56 112.9(4) . . ?
F5A C61 C56 112.5(4) . . ?
C67 C62 C63 115.3(4) . . ?
C67 C62 B1 122.0(4) . . ?
C63 C62 B1 122.4(3) . . ?
C64 C63 C62 122.6(4) . . ?
C64 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
C63 C64 C65 121.2(4) . . ?
C63 C64 C69 120.7(4) . . ?
C65 C64 C69 118.1(4) . . ?
C64 C65 C66 117.0(4) . . ?
C64 C65 H65 121.5 . . ?
C66 C65 H65 121.5 . . ?
C67 C66 C65 121.4(4) . . ?
C67 C66 C68 120.7(4) . . ?
C65 C66 C68 117.9(4) . . ?
C66 C67 C62 122.5(4) . . ?
C66 C67 H67 118.8 . . ?
C62 C67 H67 118.8 . . ?
F15 C68 F13 107.1(4) . . ?
F15 C68 F14 106.9(4) . . ?
F13 C68 F14 104.4(4) . . ?
F15 C68 C66 112.9(4) . . ?
F13 C68 C66 113.3(4) . . ?
F14 C68 C66 111.6(4) . . ?
F18 C69 F16 107.4(4) . . ?
F18 C69 F17 105.2(4) . . ?
F16 C69 F17 105.8(4) . . ?
F18 C69 C64 113.0(4) . . ?
F16 C69 C64 112.4(4) . . ?
F17 C69 C64 112.6(4) . . ?
C75 C70 C71 115.7(4) . . ?
C75 C70 B1 121.9(3) . . ?
C71 C70 B1 122.5(4) . . ?
C72 C71 C70 122.0(4) . . ?
C72 C71 H71 119.0 . . ?
C70 C71 H71 119.0 . . ?
C73 C72 C71 121.0(4) . . ?
C73 C72 C76 120.5(4) . . ?
C71 C72 C76 118.5(4) . . ?
C72 C73 C74 118.3(4) . . ?
C72 C73 H73 120.9 . . ?
C74 C73 H73 120.9 . . ?
C73 C74 C75 120.8(4) . . ?
C73 C74 C77 118.1(4) . . ?
C75 C74 C77 121.1(4) . . ?
C74 C75 C70 122.1(4) . . ?
C74 C75 H75 119.0 . . ?
C70 C75 H75 119.0 . . ?
F12 C76 F10 107.8(4) . . ?
F12 C76 F11 105.9(4) . . ?
F10 C76 F11 105.9(4) . . ?
F12 C76 C72 112.4(4) . . ?
F10 C76 C72 112.4(4) . . ?
F11 C76 C72 111.9(4) . . ?
F1B C77 F2B 111.8(13) . . ?
F6B C77 F4B 105.1(5) . . ?
F1B C77 F3B 108.9(15) . . ?
F2B C77 F3B 94.8(12) . . ?
F6B C77 F5B 107.6(4) . . ?
F4B C77 F5B 103.6(5) . . ?
F1B C77 C74 114.7(11) . . ?
F6B C77 C74 112.9(4) . . ?
F2B C77 C74 115.3(8) . . ?
F4B C77 C74 112.9(5) . . ?
F3B C77 C74 109.4(15) . . ?
F5B C77 C74 113.9(4) . . ?
F100 C100 C101 118.1(5) . . ?
F100 C100 C105 120.6(5) . . ?
C101 C100 C105 121.3(5) . . ?
F101 C101 C100 119.4(5) . . ?
F101 C101 C102 120.3(5) . . ?
C100 C101 C102 120.2(5) . . ?
C101 C102 C103 119.6(6) . . ?
C101 C102 H102 120.2 . . ?
C103 C102 H102 120.2 . . ?
C104 C103 C102 120.1(6) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C103 C104 C105 120.8(6) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
C100 C105 C104 117.9(6) . . ?
C100 C105 H105 121.1 . . ?
C104 C105 H105 121.1 . . ?
C1 Ge1 Ir1 158.8(4) . . ?
C1 Ge2 Ir1 164.9(6) . . ?

_refine_diff_density_max         2.556
_refine_diff_density_min         -2.073
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_MA161_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2208299'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_vrf_PLAT910_MA161_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 
RESPONSE: reflections effected by the beamstop were omitted. 
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H96 Ir P3 Si4 Sn, C5 H12'
_chemical_formula_sum            'C47 H108 Ir P3 Si4 Sn'
_chemical_formula_weight         1189.54

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'
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'
Sn Sn -0.6537 1.4246 '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'
H H 0.0000 0.0000 '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                   13.3326(2)
_cell_length_b                   22.5297(4)
_cell_length_c                   20.3855(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.4370(10)
_cell_angle_gamma                90
_cell_volume                     6095.84(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      36.21

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.197
_exptl_absorpt_coefficient_mu    2.775
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            66512
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.144
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13402
_reflns_number_gt                12076
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+8.4115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13402
_refine_ls_number_parameters     561
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Ir1 Ir 0.82382(2) 0.31746(2) 0.58967(2) 0.01283(4) Uani 1 1 d D . . . .
Sn1 Sn 0.78283(2) 0.33414(2) 0.71227(2) 0.01523(5) Uani 1 1 d D . . . .
P1 P 0.99423(5) 0.29825(3) 0.61590(3) 0.01673(13) Uani 1 1 d . . . . .
Si1 Si 0.97716(6) 0.44587(4) 0.84593(4) 0.02157(16) Uani 1 1 d . . . . .
C1 C 0.73067(18) 0.42526(11) 0.73470(13) 0.0157(5) Uani 1 1 d . . . . .
P2 P 0.81065(5) 0.34247(3) 0.47777(3) 0.01983(14) Uani 1 1 d . . . . .
Si2 Si 0.97097(5) 0.52128(3) 0.71123(4) 0.01815(15) Uani 1 1 d . . . . .
C2 C 0.62722(19) 0.43364(12) 0.74232(14) 0.0186(5) Uani 1 1 d . . . . .
P3 P 0.75338(5) 0.22248(3) 0.59361(3) 0.01487(13) Uani 1 1 d . . . . .
Si3 Si 0.45281(6) 0.41843(4) 0.65077(4) 0.02700(18) Uani 1 1 d . . . . .
C3 C 0.5958(2) 0.48269(13) 0.77611(17) 0.0277(6) Uani 1 1 d . . . . .
H3 H 0.525985 0.487464 0.780724 0.033 Uiso 1 1 calc R U . . .
Si4 Si 0.49256(6) 0.34841(4) 0.78807(4) 0.02099(15) Uani 1 1 d . . . . .
C4 C 0.6631(2) 0.52502(14) 0.80338(19) 0.0328(7) Uani 1 1 d . . . . .
C5 C 0.7647(2) 0.51721(13) 0.79515(17) 0.0274(6) Uani 1 1 d . . . . .
H5 H 0.811933 0.546015 0.812641 0.033 Uiso 1 1 calc R U . . .
C6 C 0.79895(19) 0.46829(12) 0.76193(14) 0.0172(5) Uani 1 1 d . . . . .
C7 C 0.91254(18) 0.46126(11) 0.76032(13) 0.0166(5) Uani 1 1 d . . . . .
H7 H 0.920861 0.423863 0.734981 0.020 Uiso 1 1 calc R U . . .
C8 C 0.54781(18) 0.38814(12) 0.71763(13) 0.0171(5) Uani 1 1 d . . . . .
H8 H 0.585655 0.356863 0.695393 0.021 Uiso 1 1 calc R U . . .
C13 C 1.0841(2) 0.39293(16) 0.83914(18) 0.0360(8) Uani 1 1 d . . . . .
H13A H 1.057865 0.355275 0.820565 0.054 Uiso 1 1 calc R U . . .
H13B H 1.118900 0.385901 0.882981 0.054 Uiso 1 1 calc R U . . .
H13C H 1.131448 0.409932 0.810338 0.054 Uiso 1 1 calc R U . . .
C14 C 0.8857(3) 0.41119(16) 0.89824(17) 0.0356(7) Uani 1 1 d . . . . .
H14A H 0.831166 0.439256 0.904168 0.053 Uiso 1 1 calc R U . . .
H14B H 0.920335 0.400953 0.941321 0.053 Uiso 1 1 calc R U . . .
H14C H 0.857692 0.375158 0.876722 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0279(3) 0.51411(16) 0.89060(16) 0.0355(8) Uani 1 1 d . . . . .
H15A H 1.077894 0.533117 0.865229 0.053 Uiso 1 1 calc R U . . .
H15B H 1.059667 0.502926 0.934161 0.053 Uiso 1 1 calc R U . . .
H15C H 0.972575 0.541873 0.895678 0.053 Uiso 1 1 calc R U . . .
C16 C 0.9531(2) 0.59850(13) 0.74227(16) 0.0266(6) Uani 1 1 d . . . . .
H16A H 0.990657 0.626501 0.717150 0.040 Uiso 1 1 calc R U . . .
H16B H 0.977854 0.600702 0.789022 0.040 Uiso 1 1 calc R U . . .
H16C H 0.881275 0.608659 0.736870 0.040 Uiso 1 1 calc R U . . .
C17 C 1.1105(2) 0.50811(14) 0.71342(15) 0.0261(6) Uani 1 1 d . . . . .
H17A H 1.122743 0.468702 0.695452 0.039 Uiso 1 1 calc R U . . .
H17B H 1.140901 0.510373 0.759043 0.039 Uiso 1 1 calc R U . . .
H17C H 1.140636 0.538401 0.686893 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9140(2) 0.51917(14) 0.62383(15) 0.0274(6) Uani 1 1 d . . . . .
H18A H 0.942539 0.551173 0.598866 0.041 Uiso 1 1 calc R U . . .
H18B H 0.840878 0.524395 0.622663 0.041 Uiso 1 1 calc R U . . .
H18C H 0.928717 0.480829 0.604152 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5193(3) 0.43793(18) 0.57767(17) 0.0385(8) Uani 1 1 d . . . . .
H19A H 0.549271 0.402099 0.560518 0.058 Uiso 1 1 calc R U . . .
H19B H 0.572440 0.466886 0.590389 0.058 Uiso 1 1 calc R U . . .
H19C H 0.471183 0.455095 0.543534 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3562(2) 0.3600(2) 0.62558(18) 0.0449(10) Uani 1 1 d . . . . .
H20A H 0.313110 0.373707 0.586953 0.067 Uiso 1 1 calc R U . . .
H20B H 0.314887 0.352528 0.661987 0.067 Uiso 1 1 calc R U . . .
H20C H 0.390326 0.323251 0.614668 0.067 Uiso 1 1 calc R U . . .
C21 C 0.3840(3) 0.48616(18) 0.67554(19) 0.0433(9) Uani 1 1 d . . . . .
H21A H 0.330466 0.496044 0.640990 0.065 Uiso 1 1 calc R U . . .
H21B H 0.431251 0.519478 0.681676 0.065 Uiso 1 1 calc R U . . .
H21C H 0.354433 0.478381 0.716894 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4543(3) 0.27143(15) 0.76234(18) 0.0350(7) Uani 1 1 d . . . . .
H22A H 0.403160 0.273222 0.724575 0.052 Uiso 1 1 calc R U . . .
H22B H 0.426522 0.251059 0.799040 0.052 Uiso 1 1 calc R U . . .
H22C H 0.513282 0.249644 0.749923 0.052 Uiso 1 1 calc R U . . .
C23 C 0.3792(2) 0.38713(16) 0.81563(18) 0.0349(7) Uani 1 1 d . . . . .
H23A H 0.326857 0.389815 0.778622 0.052 Uiso 1 1 calc R U . . .
H23B H 0.398166 0.427146 0.831052 0.052 Uiso 1 1 calc R U . . .
H23C H 0.353444 0.364649 0.851611 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5892(3) 0.34277(17) 0.86044(16) 0.0369(8) Uani 1 1 d . . . . .
H24A H 0.648853 0.322122 0.847318 0.055 Uiso 1 1 calc R U . . .
H24B H 0.561248 0.320544 0.895801 0.055 Uiso 1 1 calc R U . . .
H24C H 0.608247 0.382691 0.876152 0.055 Uiso 1 1 calc R U . . .
C25 C 1.0294(2) 0.26444(13) 0.69773(15) 0.0251(6) Uani 1 1 d . . . . .
H25A H 0.997720 0.288368 0.730872 0.030 Uiso 1 1 calc R U . . .
H25B H 0.998643 0.224457 0.697621 0.030 Uiso 1 1 calc R U . . .
C26 C 1.1416(2) 0.25773(14) 0.72174(17) 0.0309(7) Uani 1 1 d . . . . .
H26A H 1.176423 0.237410 0.687926 0.046 Uiso 1 1 calc R U . . .
H26B H 1.148544 0.234418 0.762502 0.046 Uiso 1 1 calc R U . . .
H26C H 1.171481 0.297076 0.730095 0.046 Uiso 1 1 calc R U . . .
C27 C 1.0709(2) 0.36637(13) 0.62372(15) 0.0229(6) Uani 1 1 d . . . . .
H27A H 1.039612 0.394122 0.653465 0.028 Uiso 1 1 calc R U . . .
H27B H 1.138522 0.356038 0.644904 0.028 Uiso 1 1 calc R U . . .
C28 C 1.0837(2) 0.39859(14) 0.55895(16) 0.0290(7) Uani 1 1 d . . . . .
H28A H 1.121415 0.373294 0.530878 0.043 Uiso 1 1 calc R U . . .
H28B H 1.120530 0.435742 0.568230 0.043 Uiso 1 1 calc R U . . .
H28C H 1.017198 0.407370 0.536266 0.043 Uiso 1 1 calc R U . . .
C29 C 1.0709(2) 0.25368(14) 0.56363(16) 0.0278(6) Uani 1 1 d . . . . .
H29A H 1.058994 0.268171 0.517709 0.033 Uiso 1 1 calc R U . . .
H29B H 1.142949 0.260201 0.578370 0.033 Uiso 1 1 calc R U . . .
C30 C 1.0496(2) 0.18713(14) 0.56432(19) 0.0331(7) Uani 1 1 d . . . . .
H30A H 0.977420 0.180230 0.553032 0.050 Uiso 1 1 calc R U . . .
H30B H 1.069619 0.171198 0.608341 0.050 Uiso 1 1 calc R U . . .
H30C H 1.087965 0.167249 0.532012 0.050 Uiso 1 1 calc R U . . .
C31 C 0.9042(3) 0.32141(14) 0.42065(16) 0.0294(7) Uani 1 1 d . . . . .
H31A H 0.888503 0.343011 0.378634 0.035 Uiso 1 1 calc R U . . .
H31B H 0.971650 0.334511 0.439662 0.035 Uiso 1 1 calc R U . . .
C32 C 0.9085(3) 0.25507(15) 0.40586(17) 0.0347(7) Uani 1 1 d . . . . .
H32A H 0.843905 0.242219 0.383420 0.052 Uiso 1 1 calc R U . . .
H32B H 0.921992 0.233034 0.447208 0.052 Uiso 1 1 calc R U . . .
H32C H 0.962416 0.247366 0.377469 0.052 Uiso 1 1 calc R U . . .
C33 C 0.8128(2) 0.42370(13) 0.46296(14) 0.0234(6) Uani 1 1 d . . . . .
H33A H 0.879382 0.439266 0.480541 0.028 Uiso 1 1 calc R U . . .
H33B H 0.805611 0.430723 0.414809 0.028 Uiso 1 1 calc R U . . .
C34 C 0.7315(2) 0.45874(13) 0.49351(15) 0.0254(6) Uani 1 1 d . . . . .
H34A H 0.741906 0.501272 0.486710 0.038 Uiso 1 1 calc R U . . .
H34B H 0.735025 0.450369 0.540852 0.038 Uiso 1 1 calc R U . . .
H34C H 0.665101 0.447164 0.472663 0.038 Uiso 1 1 calc R U . . .
C35 C 0.6899(2) 0.32156(14) 0.43159(15) 0.0269(6) Uani 1 1 d . . . . .
H35A H 0.682100 0.278027 0.435313 0.032 Uiso 1 1 calc R U . . .
H35B H 0.634933 0.340119 0.453785 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6744(3) 0.33790(17) 0.35819(16) 0.0384(8) Uani 1 1 d . . . . .
H36A H 0.722890 0.316082 0.334117 0.058 Uiso 1 1 calc R U . . .
H36B H 0.684709 0.380654 0.353013 0.058 Uiso 1 1 calc R U . . .
H36C H 0.605748 0.327404 0.340615 0.058 Uiso 1 1 calc R U . . .
C37 C 0.7516(2) 0.17263(12) 0.52157(14) 0.0204(5) Uani 1 1 d . . . . .
H37A H 0.713372 0.192905 0.484024 0.024 Uiso 1 1 calc R U . . .
H37B H 0.821817 0.168464 0.510274 0.024 Uiso 1 1 calc R U . . .
C38 C 0.7080(2) 0.11026(14) 0.52616(16) 0.0293(6) Uani 1 1 d . . . . .
H38A H 0.707894 0.090429 0.483364 0.044 Uiso 1 1 calc R U . . .
H38B H 0.638800 0.112868 0.538446 0.044 Uiso 1 1 calc R U . . .
H38C H 0.749222 0.087447 0.559600 0.044 Uiso 1 1 calc R U . . .
C39 C 0.61963(19) 0.22217(13) 0.60908(14) 0.0212(5) Uani 1 1 d . . . . .
H39A H 0.598810 0.180612 0.615872 0.025 Uiso 1 1 calc R U . . .
H39B H 0.612540 0.244037 0.650506 0.025 Uiso 1 1 calc R U . . .
C40 C 0.5477(2) 0.24939(16) 0.55458(18) 0.0333(7) Uani 1 1 d . . . . .
H40A H 0.553914 0.228255 0.513148 0.050 Uiso 1 1 calc R U . . .
H40B H 0.564601 0.291337 0.549221 0.050 Uiso 1 1 calc R U . . .
H40C H 0.478337 0.246076 0.566374 0.050 Uiso 1 1 calc R U . . .
C41 C 0.8081(2) 0.17488(12) 0.66186(14) 0.0215(6) Uani 1 1 d . . . . .
H41A H 0.864666 0.152594 0.645422 0.026 Uiso 1 1 calc R U . . .
H41B H 0.837645 0.201473 0.697239 0.026 Uiso 1 1 calc R U . . .
C42 C 0.7415(3) 0.12984(15) 0.69373(16) 0.0315(7) Uani 1 1 d . . . . .
H42A H 0.715388 0.100764 0.660655 0.047 Uiso 1 1 calc R U . . .
H42B H 0.685110 0.150583 0.711150 0.047 Uiso 1 1 calc R U . . .
H42C H 0.781405 0.109389 0.729742 0.047 Uiso 1 1 calc R U . . .
C100 C 0.3627(4) 0.4073(2) 0.3819(3) 0.0667(13) Uani 1 1 d . . . . .
H10A H 0.433621 0.395669 0.382723 0.100 Uiso 1 1 calc R U . . .
H10B H 0.351524 0.427183 0.423381 0.100 Uiso 1 1 calc R U . . .
H10C H 0.345683 0.434535 0.345030 0.100 Uiso 1 1 calc R U . . .
C101 C 0.2968(3) 0.35277(19) 0.3737(2) 0.0476(9) Uani 1 1 d . . . . .
H10D H 0.300885 0.336398 0.328911 0.057 Uiso 1 1 calc R U . . .
H10E H 0.226014 0.364423 0.377364 0.057 Uiso 1 1 calc R U . . .
C102 C 0.3262(3) 0.30484(18) 0.42390(18) 0.0412(8) Uani 1 1 d . . . . .
H10F H 0.396396 0.292522 0.419174 0.049 Uiso 1 1 calc R U . . .
H10G H 0.324433 0.321800 0.468576 0.049 Uiso 1 1 calc R U . . .
C103 C 0.2594(3) 0.25046(19) 0.41807(18) 0.0418(9) Uani 1 1 d . . . . .
H10H H 0.189156 0.262669 0.422795 0.050 Uiso 1 1 calc R U . . .
H10I H 0.261289 0.233317 0.373490 0.050 Uiso 1 1 calc R U . . .
C104 C 0.2895(3) 0.20315(19) 0.46858(19) 0.0430(9) Uani 1 1 d . . . . .
H10J H 0.243474 0.169310 0.461989 0.064 Uiso 1 1 calc R U . . .
H10K H 0.286108 0.219364 0.512923 0.064 Uiso 1 1 calc R U . . .
H10L H 0.358482 0.190055 0.463620 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6203(5) 0.5800(3) 0.8355(3) 0.0288(13) Uani 0.708(6) 1 d . . P A 1
C10 C 0.5404(4) 0.6127(2) 0.7884(3) 0.0443(12) Uani 0.708(6) 1 d . . P A 1
H10M H 0.571533 0.626619 0.749575 0.067 Uiso 0.708(6) 1 calc R U P A 1
H10N H 0.513985 0.646730 0.811315 0.067 Uiso 0.708(6) 1 calc R U P A 1
H10O H 0.485095 0.585431 0.774607 0.067 Uiso 0.708(6) 1 calc R U P A 1
C11 C 0.7028(5) 0.6261(3) 0.8557(5) 0.057(2) Uani 0.708(6) 1 d . . P A 1
H11A H 0.736325 0.637682 0.816911 0.085 Uiso 0.708(6) 1 calc R U P A 1
H11B H 0.752296 0.608830 0.888878 0.085 Uiso 0.708(6) 1 calc R U P A 1
H11C H 0.672157 0.661158 0.874124 0.085 Uiso 0.708(6) 1 calc R U P A 1
C12 C 0.5705(5) 0.5585(3) 0.8963(3) 0.0415(13) Uani 0.708(6) 1 d . . P A 1
H12A H 0.543683 0.592726 0.918702 0.062 Uiso 0.708(6) 1 calc R U P A 1
H12B H 0.620535 0.538061 0.926495 0.062 Uiso 0.708(6) 1 calc R U P A 1
H12C H 0.515362 0.531187 0.882346 0.062 Uiso 0.708(6) 1 calc R U P A 1
C109 C 0.6407(12) 0.5695(6) 0.8648(9) 0.033(3) Uani 0.292(6) 1 d D . P A 2
C110 C 0.5290(13) 0.5681(7) 0.8754(8) 0.0415(13) Uani 0.292(6) 1 d . . P A 2
H11D H 0.488838 0.577400 0.833915 0.062 Uiso 0.292(6) 1 calc R U P A 2
H11E H 0.515321 0.597620 0.908810 0.062 Uiso 0.292(6) 1 calc R U P A 2
H11F H 0.510950 0.528552 0.890430 0.062 Uiso 0.292(6) 1 calc R U P A 2
C111 C 0.6676(14) 0.6280(8) 0.8381(12) 0.057(2) Uani 0.292(6) 1 d D . P A 2
H11G H 0.635162 0.632494 0.793217 0.085 Uiso 0.292(6) 1 calc R U P A 2
H11H H 0.740839 0.630629 0.837508 0.085 Uiso 0.292(6) 1 calc R U P A 2
H11I H 0.644419 0.659639 0.866085 0.085 Uiso 0.292(6) 1 calc R U P A 2
C112 C 0.7010(11) 0.5618(6) 0.9334(7) 0.0443(12) Uani 0.292(6) 1 d . . P A 2
H11J H 0.773351 0.563962 0.928616 0.067 Uiso 0.292(6) 1 calc R U P A 2
H11K H 0.685170 0.523130 0.951963 0.067 Uiso 0.292(6) 1 calc R U P A 2
H11L H 0.682471 0.593416 0.963009 0.067 Uiso 0.292(6) 1 calc R U P A 2
H100 H 0.850(3) 0.3831(17) 0.6014(18) 0.034(10) Uiso 1 1 d . . . . .
H101 H 0.714(2) 0.346(2) 0.5848(10) 0.076(16) 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
Ir1 P1 2.3249(6) . ?
Ir1 P2 2.3400(7) . ?
Ir1 P3 2.3414(7) . ?
Ir1 Sn1 2.6353(2) . ?
Ir1 H100 1.53(4) . ?
Ir1 H101 1.591(19) . ?
Sn1 C1 2.229(3) . ?
P1 C29 1.842(3) . ?
P1 C27 1.842(3) . ?
P1 C25 1.853(3) . ?
Si1 C14 1.865(3) . ?
Si1 C13 1.874(3) . ?
Si1 C15 1.880(3) . ?
Si1 C7 1.904(3) . ?
C1 C6 1.407(4) . ?
C1 C2 1.415(4) . ?
P2 C31 1.847(3) . ?
P2 C35 1.847(3) . ?
P2 C33 1.855(3) . ?
Si2 C18 1.870(3) . ?
Si2 C16 1.874(3) . ?
Si2 C17 1.880(3) . ?
Si2 C7 1.893(3) . ?
C2 C3 1.388(4) . ?
C2 C8 1.524(4) . ?
P3 C39 1.840(3) . ?
P3 C37 1.847(3) . ?
P3 C41 1.851(3) . ?
Si3 C19 1.857(3) . ?
Si3 C21 1.874(4) . ?
Si3 C20 1.879(4) . ?
Si3 C8 1.897(3) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
Si4 C22 1.869(3) . ?
Si4 C24 1.869(3) . ?
Si4 C23 1.876(3) . ?
Si4 C8 1.899(3) . ?
C4 C5 1.392(4) . ?
C4 C9 1.536(7) . ?
C4 C109 1.652(17) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.526(3) . ?
C7 H7 1.0000 . ?
C8 H8 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.536(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.530(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.526(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.527(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.521(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.536(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.527(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.526(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.533(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C100 C101 1.511(7) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.514(5) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C103 1.512(6) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.510(6) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C9 C12 1.537(9) . ?
C9 C11 1.541(8) . ?
C9 C10 1.552(8) . ?
C10 H10M 0.9800 . ?
C10 H10N 0.9800 . ?
C10 H10O 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C109 C111 1.484(18) . ?
C109 C110 1.53(2) . ?
C109 C112 1.56(2) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ir1 P2 104.51(3) . . ?
P1 Ir1 P3 102.03(2) . . ?
P2 Ir1 P3 105.09(2) . . ?
P1 Ir1 Sn1 95.410(18) . . ?
P2 Ir1 Sn1 152.501(19) . . ?
P3 Ir1 Sn1 88.730(17) . . ?
P1 Ir1 H100 86.6(14) . . ?
P2 Ir1 H100 85.1(14) . . ?
P3 Ir1 H100 164.2(15) . . ?
Sn1 Ir1 H100 77.2(14) . . ?
P1 Ir1 H101 164.1(16) . . ?
P2 Ir1 H101 81.9(9) . . ?
P3 Ir1 H101 90(2) . . ?
Sn1 Ir1 H101 74.3(8) . . ?
H100 Ir1 H101 79(2) . . ?
C1 Sn1 Ir1 115.00(7) . . ?
C29 P1 C27 99.82(14) . . ?
C29 P1 C25 100.92(15) . . ?
C27 P1 C25 99.98(13) . . ?
C29 P1 Ir1 123.50(10) . . ?
C27 P1 Ir1 112.76(9) . . ?
C25 P1 Ir1 116.25(10) . . ?
C14 Si1 C13 108.58(17) . . ?
C14 Si1 C15 106.88(17) . . ?
C13 Si1 C15 108.36(17) . . ?
C14 Si1 C7 109.69(14) . . ?
C13 Si1 C7 109.25(14) . . ?
C15 Si1 C7 113.94(14) . . ?
C6 C1 C2 117.7(2) . . ?
C6 C1 Sn1 120.83(18) . . ?
C2 C1 Sn1 118.15(18) . . ?
C31 P2 C35 102.77(16) . . ?
C31 P2 C33 97.43(14) . . ?
C35 P2 C33 101.22(13) . . ?
C31 P2 Ir1 124.05(11) . . ?
C35 P2 Ir1 114.62(10) . . ?
C33 P2 Ir1 113.28(10) . . ?
C18 Si2 C16 106.98(14) . . ?
C18 Si2 C17 109.28(15) . . ?
C16 Si2 C17 107.22(14) . . ?
C18 Si2 C7 109.58(13) . . ?
C16 Si2 C7 114.36(13) . . ?
C17 Si2 C7 109.30(13) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 C8 117.8(2) . . ?
C1 C2 C8 121.8(2) . . ?
C39 P3 C37 101.19(13) . . ?
C39 P3 C41 100.88(13) . . ?
C37 P3 C41 102.70(13) . . ?
C39 P3 Ir1 114.06(10) . . ?
C37 P3 Ir1 120.23(10) . . ?
C41 P3 Ir1 115.11(9) . . ?
C19 Si3 C21 107.84(17) . . ?
C19 Si3 C20 108.25(18) . . ?
C21 Si3 C20 107.70(19) . . ?
C19 Si3 C8 108.94(13) . . ?
C21 Si3 C8 114.19(15) . . ?
C20 Si3 C8 109.75(15) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C22 Si4 C24 107.92(17) . . ?
C22 Si4 C23 108.03(16) . . ?
C24 Si4 C23 108.05(17) . . ?
C22 Si4 C8 109.90(14) . . ?
C24 Si4 C8 109.94(14) . . ?
C23 Si4 C8 112.85(14) . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 C9 118.2(3) . . ?
C5 C4 C9 123.9(3) . . ?
C3 C4 C109 124.3(6) . . ?
C5 C4 C109 114.5(6) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 C7 117.7(2) . . ?
C1 C6 C7 121.7(2) . . ?
C6 C7 Si2 113.34(18) . . ?
C6 C7 Si1 111.29(19) . . ?
Si2 C7 Si1 116.20(13) . . ?
C6 C7 H7 104.9 . . ?
Si2 C7 H7 104.9 . . ?
Si1 C7 H7 104.9 . . ?
C2 C8 Si3 113.00(18) . . ?
C2 C8 Si4 111.98(19) . . ?
Si3 C8 Si4 115.61(13) . . ?
C2 C8 H8 105.0 . . ?
Si3 C8 H8 105.0 . . ?
Si4 C8 H8 105.0 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P1 118.9(2) . . ?
C26 C25 H25A 107.6 . . ?
P1 C25 H25A 107.6 . . ?
C26 C25 H25B 107.6 . . ?
P1 C25 H25B 107.6 . . ?
H25A C25 H25B 107.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 115.3(2) . . ?
C28 C27 H27A 108.5 . . ?
P1 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
P1 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P1 114.6(2) . . ?
C30 C29 H29A 108.6 . . ?
P1 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
P1 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P2 114.6(2) . . ?
C32 C31 H31A 108.6 . . ?
P2 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
P2 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P2 115.0(2) . . ?
C34 C33 H33A 108.5 . . ?
P2 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
P2 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P2 117.8(2) . . ?
C36 C35 H35A 107.9 . . ?
P2 C35 H35A 107.9 . . ?
C36 C35 H35B 107.9 . . ?
P2 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 P3 119.2(2) . . ?
C38 C37 H37A 107.5 . . ?
P3 C37 H37A 107.5 . . ?
C38 C37 H37B 107.5 . . ?
P3 C37 H37B 107.5 . . ?
H37A C37 H37B 107.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P3 115.2(2) . . ?
C40 C39 H39A 108.5 . . ?
P3 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
P3 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P3 119.9(2) . . ?
C42 C41 H41A 107.3 . . ?
P3 C41 H41A 107.3 . . ?
C42 C41 H41B 107.3 . . ?
P3 C41 H41B 107.3 . . ?
H41A C41 H41B 106.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C100 C101 C102 113.3(4) . . ?
C100 C101 H10D 108.9 . . ?
C102 C101 H10D 108.9 . . ?
C100 C101 H10E 108.9 . . ?
C102 C101 H10E 108.9 . . ?
H10D C101 H10E 107.7 . . ?
C103 C102 C101 114.4(3) . . ?
C103 C102 H10F 108.7 . . ?
C101 C102 H10F 108.7 . . ?
C103 C102 H10G 108.7 . . ?
C101 C102 H10G 108.7 . . ?
H10F C102 H10G 107.6 . . ?
C104 C103 C102 113.7(3) . . ?
C104 C103 H10H 108.8 . . ?
C102 C103 H10H 108.8 . . ?
C104 C103 H10I 108.8 . . ?
C102 C103 H10I 108.8 . . ?
H10H C103 H10I 107.7 . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C4 C9 C12 107.3(5) . . ?
C4 C9 C11 111.9(5) . . ?
C12 C9 C11 110.4(6) . . ?
C4 C9 C10 112.3(5) . . ?
C12 C9 C10 108.9(5) . . ?
C11 C9 C10 106.0(6) . . ?
C9 C10 H10M 109.5 . . ?
C9 C10 H10N 109.5 . . ?
H10M C10 H10N 109.5 . . ?
C9 C10 H10O 109.5 . . ?
H10M C10 H10O 109.5 . . ?
H10N C10 H10O 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C111 C109 C110 110.0(14) . . ?
C111 C109 C112 107.8(15) . . ?
C110 C109 C112 107.3(14) . . ?
C111 C109 C4 101.2(14) . . ?
C110 C109 C4 110.1(12) . . ?
C112 C109 C4 120.0(10) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?

_refine_diff_density_max         2.833
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_MA179_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2208291'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H12 B F24, C33 H80 Ge Ir N P3 Si4, C6 H4 F2'
_chemical_formula_sum            'C71 H96 B F26 Ge Ir N P3 Si4'
_chemical_formula_weight         1938.46

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ge Ge 0.1547 1.8001 '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'
H H 0.0000 0.0000 '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                   14.2316(4)
_cell_length_b                   16.3160(5)
_cell_length_c                   20.1185(6)
_cell_angle_alpha                72.480(2)
_cell_angle_beta                 79.550(2)
_cell_angle_gamma                89.197(2)
_cell_volume                     4376.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      32.11

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             1956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.065
_shelx_estimated_absorpt_T_min   0.524
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            176819
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.916
_diffrn_reflns_theta_max         33.765
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             34481
_reflns_number_gt                29845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+9.2049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34481
_refine_ls_number_parameters     1190
_refine_ls_number_restraints     1476
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.026
_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
Ge1 Ge 0.83100(2) 0.64903(2) 0.73540(2) 0.01592(5) Uani 1 1 d . . . . .
P1 P 0.92425(5) 0.64115(4) 0.56245(3) 0.02244(12) Uani 1 1 d . . . . .
Si1 Si 0.67888(6) 0.39627(5) 0.80907(4) 0.02731(15) Uani 1 1 d . . . . .
P2 P 1.13975(5) 0.65399(5) 0.62436(4) 0.02750(14) Uani 1 1 d . . . . .
Si2 Si 0.90363(6) 0.36745(5) 0.82310(4) 0.02671(15) Uani 1 1 d . . . . .
Si3 Si 0.89452(6) 0.77651(5) 0.89240(4) 0.02950(16) Uani 1 1 d . . . . .
C3 C 0.76196(17) 0.59036(16) 0.95759(13) 0.0195(4) Uani 1 1 d . . . . .
H3 H 0.752030 0.622167 0.990624 0.023 Uiso 1 1 calc R U . . .
Si4 Si 0.66907(6) 0.77844(5) 0.87849(5) 0.02945(16) Uani 1 1 d . . . . .
C4 C 0.75269(17) 0.50068(15) 0.98294(12) 0.0192(4) Uani 1 1 d . . . . .
C5 C 0.76707(17) 0.45544(15) 0.93357(13) 0.0188(4) Uani 1 1 d . . . . .
H5 H 0.761699 0.394371 0.949970 0.023 Uiso 1 1 calc R U . . .
C6 C 0.78923(16) 0.49716(14) 0.86041(12) 0.0161(4) Uani 1 1 d . . . . .
F7 F 0.49887(15) 0.12272(13) 0.92089(9) 0.0405(4) Uani 1 1 d . . . . .
C7 C 0.80038(17) 0.44268(14) 0.81047(13) 0.0186(4) Uani 1 1 d . . . . .
H7 H 0.820623 0.484524 0.762097 0.022 Uiso 1 1 calc R U . . .
F8 F 0.63374(15) 0.07719(19) 0.94299(11) 0.0587(5) Uani 1 1 d . . . . .
C8 C 0.79232(18) 0.73215(15) 0.86210(13) 0.0206(4) Uani 1 1 d . . . . .
H8 H 0.811313 0.749044 0.809277 0.025 Uiso 1 1 calc R U . . .
F9 F 0.5285(2) -0.00659(13) 0.92892(11) 0.0610(7) Uani 1 1 d . . . . .
C9 C 0.7260(2) 0.45619(17) 1.06303(14) 0.0254(5) Uani 1 1 d . . . . .
C10 C 0.6266(2) 0.4842(2) 1.09066(17) 0.0369(7) Uani 1 1 d . . . . .
H10A H 0.627195 0.547029 1.078738 0.055 Uiso 1 1 calc R U . . .
H10B H 0.610350 0.458604 1.142273 0.055 Uiso 1 1 calc R U . . .
H10C H 0.578813 0.464739 1.068567 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7229(3) 0.35765(19) 1.08138(16) 0.0370(7) Uani 1 1 d . . . . .
H11A H 0.674638 0.339353 1.059060 0.055 Uiso 1 1 calc R U . . .
H11B H 0.706346 0.331872 1.132952 0.055 Uiso 1 1 calc R U . . .
H11C H 0.785690 0.338884 1.063812 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8001(3) 0.4830(2) 1.09994(16) 0.0375(7) Uani 1 1 d . . . . .
H12A H 0.863828 0.467764 1.080546 0.056 Uiso 1 1 calc R U . . .
H12B H 0.784577 0.453123 1.150980 0.056 Uiso 1 1 calc R U . . .
H12C H 0.799291 0.545296 1.091885 0.056 Uiso 1 1 calc R U . . .
F13 F 0.3378(2) 0.35698(17) 0.81876(12) 0.0627(7) Uani 1 1 d . . . . .
C13 C 0.5987(2) 0.4876(2) 0.7820(2) 0.0414(8) Uani 1 1 d . . . . .
H13A H 0.625047 0.523814 0.733822 0.062 Uiso 1 1 calc R U . . .
H13B H 0.594318 0.521926 0.814848 0.062 Uiso 1 1 calc R U . . .
H13C H 0.534874 0.464739 0.783336 0.062 Uiso 1 1 calc R U . . .
F14 F 0.23984(17) 0.37252(19) 0.74671(16) 0.0676(7) Uani 1 1 d . . . . .
C14 C 0.6173(3) 0.3244(3) 0.8972(2) 0.0525(11) Uani 1 1 d . . . . .
H14A H 0.558546 0.298554 0.891669 0.079 Uiso 1 1 calc R U . . .
H14B H 0.601247 0.358120 0.930310 0.079 Uiso 1 1 calc R U . . .
H14C H 0.659741 0.278808 0.915839 0.079 Uiso 1 1 calc R U . . .
F15 F 0.3244(2) 0.48044(15) 0.74562(14) 0.0644(7) Uani 1 1 d . . . . .
C15 C 0.6944(3) 0.3358(2) 0.74297(18) 0.0361(7) Uani 1 1 d . . . . .
H15A H 0.726603 0.373475 0.696789 0.054 Uiso 1 1 calc R U . . .
H15B H 0.631602 0.316171 0.738758 0.054 Uiso 1 1 calc R U . . .
H15C H 0.733161 0.285985 0.758559 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8672(3) 0.2597(2) 0.8896(2) 0.0472(9) Uani 1 1 d . . . . .
H16A H 0.819215 0.231208 0.873777 0.071 Uiso 1 1 calc R U . . .
H16B H 0.840154 0.267143 0.935651 0.071 Uiso 1 1 calc R U . . .
H16C H 0.923337 0.224301 0.894024 0.071 Uiso 1 1 calc R U . . .
C17 C 0.9567(3) 0.3508(2) 0.73610(18) 0.0390(7) Uani 1 1 d . . . . .
H17A H 0.907382 0.326426 0.718410 0.059 Uiso 1 1 calc R U . . .
H17B H 1.008969 0.311091 0.742588 0.059 Uiso 1 1 calc R U . . .
H17C H 0.981492 0.406054 0.701790 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9986(2) 0.4201(2) 0.85148(19) 0.0373(7) Uani 1 1 d . . . . .
H18A H 1.056547 0.387014 0.850029 0.056 Uiso 1 1 calc R U . . .
H18B H 0.976031 0.422168 0.899936 0.056 Uiso 1 1 calc R U . . .
H18C H 1.013050 0.478755 0.819349 0.056 Uiso 1 1 calc R U . . .
F19 F 0.54831(17) 0.32735(17) 0.36171(13) 0.0629(7) Uani 1 1 d . . . . .
C19 C 0.8810(3) 0.7555(3) 0.99045(19) 0.0440(8) Uani 1 1 d . . . . .
H19A H 0.934469 0.783994 1.000578 0.066 Uiso 1 1 calc R U . . .
H19B H 0.880816 0.693366 1.013829 0.066 Uiso 1 1 calc R U . . .
H19C H 0.820662 0.778003 1.008284 0.066 Uiso 1 1 calc R U . . .
F20 F 0.40799(15) 0.27244(19) 0.40118(11) 0.0587(5) Uani 1 1 d . . . . .
C20 C 0.9058(4) 0.8955(2) 0.8476(2) 0.0586(12) Uani 1 1 d . . . . .
H20A H 0.907135 0.907155 0.796709 0.088 Uiso 1 1 calc R U . . .
H20B H 0.965145 0.918698 0.854643 0.088 Uiso 1 1 calc R U . . .
H20C H 0.851105 0.922985 0.867981 0.088 Uiso 1 1 calc R U . . .
F21 F 0.5022(2) 0.2198(2) 0.33204(12) 0.0772(10) Uani 1 1 d . . . . .
N1 N 0.72065(18) 0.69046(19) 0.71348(14) 0.0314(5) Uani 1 1 d . . . . .
C1 C 0.79887(15) 0.58755(14) 0.83619(12) 0.0153(4) Uani 1 1 d . . . . .
B1 B 0.49758(17) 0.16652(16) 0.65346(13) 0.0164(4) Uani 1 1 d . . . . .
C21 C 1.0065(2) 0.7255(3) 0.8642(2) 0.0440(8) Uani 1 1 d . . . . .
H21A H 1.017506 0.736078 0.812775 0.066 Uiso 1 1 calc R U . . .
H21B H 1.000370 0.663396 0.888249 0.066 Uiso 1 1 calc R U . . .
H21C H 1.060585 0.750221 0.876857 0.066 Uiso 1 1 calc R U . . .
F22 F 0.76671(13) 0.01441(14) 0.48582(13) 0.0478(5) Uani 1 1 d . . . . .
C22 C 0.6607(3) 0.8746(2) 0.80116(19) 0.0402(7) Uani 1 1 d . . . . .
H22A H 0.715994 0.914143 0.792130 0.060 Uiso 1 1 calc R U . . .
H22B H 0.601773 0.903924 0.811660 0.060 Uiso 1 1 calc R U . . .
H22C H 0.659790 0.856329 0.759134 0.060 Uiso 1 1 calc R U . . .
F23 F 0.65835(18) -0.03811(15) 0.44575(13) 0.0532(6) Uani 1 1 d . . . . .
C23 C 0.6449(3) 0.8083(3) 0.9625(2) 0.0575(11) Uani 1 1 d . . . . .
H23A H 0.690748 0.854239 0.959362 0.086 Uiso 1 1 calc R U . . .
H23B H 0.651651 0.757921 1.002531 0.086 Uiso 1 1 calc R U . . .
H23C H 0.579776 0.828456 0.969722 0.086 Uiso 1 1 calc R U . . .
F24 F 0.65823(14) -0.07372(12) 0.55661(11) 0.0404(4) Uani 1 1 d . . . . .
C24 C 0.5725(2) 0.6977(2) 0.8868(2) 0.0449(8) Uani 1 1 d . . . . .
H24A H 0.581290 0.680289 0.843550 0.067 Uiso 1 1 calc R U . . .
H24B H 0.510047 0.723157 0.893507 0.067 Uiso 1 1 calc R U . . .
H24C H 0.575379 0.647140 0.927650 0.067 Uiso 1 1 calc R U . . .
C25 C 0.8119(2) 0.6858(2) 0.54053(18) 0.0383(7) Uani 1 1 d . . . . .
H25A H 0.815041 0.748146 0.532326 0.058 Uiso 1 1 calc R U . . .
H25B H 0.759425 0.659426 0.579897 0.058 Uiso 1 1 calc R U . . .
H25C H 0.800865 0.674001 0.497554 0.058 Uiso 1 1 calc R U . . .
C26 C 0.9007(2) 0.5270(2) 0.57722(17) 0.0341(6) Uani 1 1 d . . . . .
H26A H 0.876682 0.519245 0.536743 0.051 Uiso 1 1 calc R U . . .
H26B H 0.852744 0.504010 0.620530 0.051 Uiso 1 1 calc R U . . .
H26C H 0.959967 0.496424 0.582331 0.051 Uiso 1 1 calc R U . . .
C27 C 1.0011(2) 0.6703(2) 0.47509(15) 0.0325(6) Uani 1 1 d . . . . .
H27A H 0.967640 0.655781 0.441396 0.049 Uiso 1 1 calc R U . . .
H27B H 1.060008 0.638574 0.477876 0.049 Uiso 1 1 calc R U . . .
H27C H 1.017110 0.732243 0.459072 0.049 Uiso 1 1 calc R U . . .
C28 C 1.1679(2) 0.5496(2) 0.6135(2) 0.0434(8) Uani 1 1 d . . . . .
H28A H 1.142348 0.543385 0.573056 0.065 Uiso 1 1 calc R U . . .
H28B H 1.139066 0.504314 0.656604 0.065 Uiso 1 1 calc R U . . .
H28C H 1.237423 0.544563 0.604812 0.065 Uiso 1 1 calc R U . . .
C29 C 1.2143(2) 0.7266(3) 0.54548(18) 0.0423(8) Uani 1 1 d . . . . .
H29A H 1.280234 0.707949 0.541816 0.063 Uiso 1 1 calc R U . . .
H29B H 1.212715 0.785224 0.549129 0.063 Uiso 1 1 calc R U . . .
H29C H 1.189789 0.725722 0.503201 0.063 Uiso 1 1 calc R U . . .
C30 C 1.2048(2) 0.6581(3) 0.69363(19) 0.0433(8) Uani 1 1 d . . . . .
H30A H 1.271538 0.644124 0.680763 0.065 Uiso 1 1 calc R U . . .
H30B H 1.175249 0.616404 0.738682 0.065 Uiso 1 1 calc R U . . .
H30C H 1.202713 0.716073 0.698642 0.065 Uiso 1 1 calc R U . . .
P3 P 0.98197(6) 0.82160(4) 0.61190(4) 0.02840(14) Uani 1 1 d . . . . .
C2 C 0.78528(16) 0.63467(14) 0.88543(12) 0.0170(4) Uani 1 1 d . . . . .
C31 C 1.0198(3) 0.8726(2) 0.51650(17) 0.0406(8) Uani 1 1 d . . . . .
H31A H 1.080381 0.849403 0.499974 0.061 Uiso 1 1 calc R U . . .
H31B H 1.028363 0.934869 0.506808 0.061 Uiso 1 1 calc R U . . .
H31C H 0.970863 0.860900 0.491587 0.061 Uiso 1 1 calc R U . . .
C32 C 1.0624(3) 0.8756(2) 0.6480(2) 0.0480(9) Uani 1 1 d . . . . .
H32A H 1.128142 0.859498 0.634792 0.072 Uiso 1 1 calc R U . . .
H32B H 1.043947 0.858271 0.699754 0.072 Uiso 1 1 calc R U . . .
H32C H 1.058217 0.938031 0.628681 0.072 Uiso 1 1 calc R U . . .
C33 C 0.8717(3) 0.8758(2) 0.6291(2) 0.0437(8) Uani 1 1 d . . . . .
H33A H 0.882962 0.938008 0.606777 0.066 Uiso 1 1 calc R U . . .
H33B H 0.850614 0.863703 0.680359 0.066 Uiso 1 1 calc R U . . .
H33C H 0.822168 0.854992 0.609311 0.066 Uiso 1 1 calc R U . . .
C34 C 0.39768(16) 0.10684(15) 0.68465(12) 0.0176(4) Uani 1 1 d . . . . .
C35 C 0.31138(17) 0.13813(17) 0.66545(13) 0.0212(4) Uani 1 1 d . . . . .
H35 H 0.309817 0.196023 0.636687 0.025 Uiso 1 1 calc R U . . .
C36 C 0.22714(18) 0.08612(19) 0.68762(15) 0.0266(5) Uani 1 1 d D U . . .
C37 C 0.2256(2) 0.0022(2) 0.72974(16) 0.0306(6) Uani 1 1 d . . . . .
H37 H 0.167738 -0.032056 0.745788 0.037 Uiso 1 1 calc R U . . .
C38 C 0.3108(2) -0.03107(18) 0.74824(16) 0.0279(5) Uani 1 1 d D U . . .
C39 C 0.3111(2) -0.1228(2) 0.79116(19) 0.0404(7) Uani 1 1 d D U . . .
F1D F 0.2320(9) -0.1483(11) 0.8410(7) 0.040(3) Uani 0.396(3) 1 d D U P A 1
F2D F 0.3822(10) -0.1443(12) 0.8272(9) 0.079(7) Uani 0.396(3) 1 d D U P A 1
F3D F 0.3126(13) -0.1718(12) 0.7486(9) 0.073(5) Uani 0.396(3) 1 d D U P A 1
F4D F 0.2517(11) -0.1466(17) 0.8519(8) 0.059(5) Uani 0.317(3) 1 d D U P A 2
F5D F 0.3984(9) -0.1496(14) 0.8014(9) 0.053(3) Uani 0.317(3) 1 d D U P A 2
F6D F 0.2865(13) -0.1775(9) 0.7556(7) 0.048(3) Uani 0.317(3) 1 d D U P A 2
F7D F 0.3596(13) -0.1264(13) 0.8440(9) 0.068(5) Uani 0.287(3) 1 d D U P A 3
F8D F 0.3509(14) -0.1728(11) 0.7566(10) 0.082(6) Uani 0.287(3) 1 d D U P A 3
F9D F 0.2222(10) -0.1508(16) 0.8235(10) 0.065(6) Uani 0.287(3) 1 d D U P A 3
C40 C 0.1387(2) 0.1225(2) 0.66304(19) 0.0399(7) Uani 1 1 d D U . . .
F1C F 0.1399(6) 0.1158(4) 0.5950(4) 0.0532(6) Uani 0.402(3) 1 d D U P B 1
F2C F 0.1251(5) 0.2044(4) 0.6589(5) 0.0478(5) Uani 0.402(3) 1 d D U P B 1
F3C F 0.0623(5) 0.0711(6) 0.7042(3) 0.0587(5) Uani 0.402(3) 1 d D U P B 1
F4C F 0.1487(4) 0.1472(4) 0.5925(3) 0.0511(11) Uani 0.436(3) 1 d D U P B 2
F5C F 0.1089(4) 0.1879(4) 0.6860(3) 0.0511(11) Uani 0.436(3) 1 d D U P B 2
F6C F 0.0636(3) 0.0691(3) 0.6794(3) 0.0346(11) Uani 0.436(3) 1 d D U P B 2
F7C F 0.1454(10) 0.2142(7) 0.6429(10) 0.0478(5) Uani 0.162(2) 1 d D U P B 3
F8C F 0.0691(8) 0.1184(12) 0.7299(6) 0.0587(5) Uani 0.162(2) 1 d D U P B 3
F9C F 0.0848(10) 0.1059(12) 0.6274(9) 0.0676(7) Uani 0.162(2) 1 d D U P B 3
C41 C 0.53491(16) 0.15422(15) 0.57537(12) 0.0174(4) Uani 1 1 d . . . . .
C42 C 0.58722(17) 0.08294(16) 0.56767(13) 0.0201(4) Uani 1 1 d . . . . .
H42 H 0.606255 0.044240 0.608208 0.024 Uiso 1 1 calc R U . . .
C43 C 0.61215(17) 0.06708(17) 0.50243(14) 0.0225(5) Uani 1 1 d . . . . .
C44 C 0.58443(18) 0.12119(19) 0.44189(14) 0.0258(5) Uani 1 1 d . . . . .
H44 H 0.601162 0.110489 0.397436 0.031 Uiso 1 1 calc R U . . .
C45 C 0.53133(17) 0.19157(18) 0.44863(13) 0.0236(5) Uani 1 1 d . . . . .
C46 C 0.50764(16) 0.20776(16) 0.51377(13) 0.0197(4) Uani 1 1 d . . . . .
H46 H 0.471886 0.256644 0.516445 0.024 Uiso 1 1 calc R U . . .
C47 C 0.6730(2) -0.0072(2) 0.49749(17) 0.0302(6) Uani 1 1 d . . . . .
C48 C 0.4985(2) 0.2516(2) 0.38563(15) 0.0321(6) Uani 1 1 d . . . . .
C49 C 0.48140(16) 0.26706(15) 0.64969(12) 0.0175(4) Uani 1 1 d . . . . .
C50 C 0.54539(18) 0.33346(16) 0.60402(13) 0.0215(4) Uani 1 1 d . . . . .
H50 H 0.595079 0.320204 0.570897 0.026 Uiso 1 1 calc R U . . .
C51 C 0.5385(2) 0.41812(17) 0.60564(15) 0.0265(5) Uani 1 1 d D U . . .
C52 C 0.4675(2) 0.44075(17) 0.65283(15) 0.0294(6) Uani 1 1 d . . . . .
H52 H 0.462532 0.498572 0.653658 0.035 Uiso 1 1 calc R U . . .
C53 C 0.4041(2) 0.37639(17) 0.69880(14) 0.0252(5) Uani 1 1 d . . . . .
C54 C 0.41060(18) 0.29165(16) 0.69716(13) 0.0213(4) Uani 1 1 d . . . . .
H54 H 0.365480 0.249212 0.729320 0.026 Uiso 1 1 calc R U . . .
C55 C 0.3269(3) 0.3967(2) 0.75245(19) 0.0403(7) Uani 1 1 d . . . . .
C56 C 0.6096(3) 0.4852(2) 0.5560(2) 0.0457(8) Uani 1 1 d D U . . .
F1A F 0.5856(6) 0.5662(4) 0.5474(5) 0.0748(19) Uani 0.484(3) 1 d D U P C 1
F2A F 0.6165(4) 0.4795(3) 0.4862(2) 0.0388(10) Uani 0.484(3) 1 d D U P C 1
F3A F 0.7017(4) 0.4721(5) 0.5623(4) 0.072(2) Uani 0.484(3) 1 d D U P C 1
F4A F 0.5646(7) 0.5577(4) 0.5279(5) 0.055(2) Uani 0.333(3) 1 d D U P C 2
F5A F 0.6645(8) 0.4659(5) 0.5101(6) 0.0748(19) Uani 0.333(3) 1 d D U P C 2
F6A F 0.6594(6) 0.5152(5) 0.5979(4) 0.052(2) Uani 0.333(3) 1 d D U P C 2
F7A F 0.6135(12) 0.5107(8) 0.4868(6) 0.0388(10) Uani 0.183(3) 1 d D U P C 3
F8A F 0.7008(9) 0.4432(12) 0.5495(13) 0.072(2) Uani 0.183(3) 1 d D U P C 3
F9A F 0.6429(16) 0.5421(11) 0.5825(10) 0.0748(19) Uani 0.183(3) 1 d D U P C 3
C57 C 0.57457(16) 0.13679(14) 0.70655(12) 0.0162(4) Uani 1 1 d . . . . .
C58 C 0.67332(16) 0.13869(15) 0.68303(13) 0.0181(4) Uani 1 1 d . . . . .
H58 H 0.697754 0.153381 0.633546 0.022 Uiso 1 1 calc R U . . .
C59 C 0.73694(16) 0.11964(15) 0.73011(13) 0.0193(4) Uani 1 1 d D U . . .
C60 C 0.70523(18) 0.09800(16) 0.80270(14) 0.0213(4) Uani 1 1 d . . . . .
H60 H 0.748747 0.084051 0.834706 0.026 Uiso 1 1 calc R U . . .
C61 C 0.60741(18) 0.09745(16) 0.82693(13) 0.0205(4) Uani 1 1 d . . . . .
C62 C 0.54391(17) 0.11624(16) 0.77985(12) 0.0192(4) Uani 1 1 d . . . . .
H62 H 0.477380 0.115037 0.798205 0.023 Uiso 1 1 calc R U . . .
C63 C 0.84175(18) 0.12155(17) 0.70168(15) 0.0271(5) Uani 1 1 d D U . . .
F1B F 0.8958(9) 0.1179(8) 0.7513(5) 0.040(2) Uani 0.618(3) 1 d D U P D 5
F2B F 0.8685(7) 0.1953(5) 0.6501(4) 0.0381(17) Uani 0.618(3) 1 d D U P D 5
F3B F 0.8660(9) 0.0576(5) 0.6761(6) 0.039(2) Uani 0.618(3) 1 d D U P D 5
F4B F 0.8930(17) 0.136(2) 0.7475(12) 0.038(4) Uani 0.261(3) 1 d D U P D 6
F5B F 0.8752(19) 0.1810(11) 0.6399(9) 0.041(5) Uani 0.261(3) 1 d D U P D 6
F6B F 0.871(2) 0.0458(10) 0.6940(13) 0.036(4) Uani 0.261(3) 1 d D U P D 6
F7B F 0.8942(12) 0.1917(10) 0.6849(13) 0.054(5) Uani 0.122(3) 1 d D U P D 7
F8B F 0.8590(10) 0.1074(14) 0.6319(7) 0.045(4) Uani 0.122(3) 1 d D U P D 7
F9B F 0.8889(13) 0.0519(11) 0.7312(9) 0.0587(5) Uani 0.122(3) 1 d D U P D 7
C64 C 0.5678(2) 0.0732(2) 0.90480(15) 0.0298(6) Uani 1 1 d . . . . .
C65 C 0.39500(18) 0.02101(16) 0.72581(14) 0.0225(5) Uani 1 1 d . . . . .
H65 H 0.452435 -0.003133 0.739180 0.027 Uiso 1 1 calc R U . . .
Ir1 Ir 0.97821(2) 0.67171(2) 0.65575(2) 0.01384(9) Uani 0.899(5) 1 d D U P E 1
Ir2 Ir 0.9784(3) 0.6854(6) 0.6630(4) 0.0545(12) Uani 0.101(5) 1 d . U P E 2
C1_1 C 0.1629(5) 0.1327(4) 0.8633(3) 0.0757(17) Uani 1 1 d D . . . .
H1_1 H 0.150808 0.186702 0.831994 0.091 Uiso 0.533(6) 1 calc R U P F 4
C2_1 C 0.0936(5) 0.0669(4) 0.8887(3) 0.090(2) Uani 1 1 d D . . . .
H2_1 H 0.032893 0.075038 0.874843 0.108 Uiso 0.467(6) 1 calc R U P F 3
C3_1 C 0.1128(5) -0.0103(4) 0.9340(4) 0.0864(19) Uani 1 1 d D . . . .
H3_1 H 0.064329 -0.055015 0.952095 0.104 Uiso 0.467(6) 1 calc R U P F 3
C4_1 C 0.1992(4) -0.0242(3) 0.9535(3) 0.0665(13) Uani 1 1 d D . . . .
H4_1 H 0.212400 -0.078885 0.983219 0.080 Uiso 1 1 calc R U . . .
C5_1 C 0.2674(3) 0.0415(3) 0.9298(2) 0.0622(12) Uani 1 1 d D . . . .
H5_1 H 0.327340 0.033985 0.944800 0.075 Uiso 1 1 calc R U . . .
C6_1 C 0.2482(4) 0.1187(4) 0.8839(2) 0.0661(13) Uani 1 1 d D . . . .
H6_1 H 0.296503 0.163478 0.866307 0.079 Uiso 0.533(6) 1 calc R U P F 4
F101 F 0.1291(5) 0.1968(4) 0.8257(4) 0.091(3) Uani 0.467(6) 1 d . . P F 3
F111 F 0.3032(6) 0.1706(5) 0.8554(4) 0.097(3) Uani 0.467(6) 1 d . . P F 3
F102 F 0.0151(5) 0.0829(4) 0.8644(4) 0.098(3) Uani 0.533(6) 1 d . . P F 4
F112 F 0.0505(5) -0.0677(4) 0.9516(4) 0.100(3) Uani 0.533(6) 1 d . . P F 4
H100 H 0.980(3) 0.5698(14) 0.702(2) 0.066(14) Uiso 1 1 d D . . . .
H101 H 1.008(2) 0.682(2) 0.7267(12) 0.023(8) Uiso 1 1 d D . . . .
H102 H 0.670(3) 0.678(2) 0.743(2) 0.034 Uiso 1 1 d . U . . .
H103 H 0.715(3) 0.721(2) 0.673(2) 0.034 Uiso 1 1 d . 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
Ge1 N1 1.778(2) . ?
Ge1 C1 1.944(2) . ?
Ge1 Ir2 2.297(4) . ?
Ge1 Ir1 2.3538(4) . ?
P1 C25 1.819(3) . ?
P1 C26 1.821(3) . ?
P1 C27 1.824(3) . ?
P1 Ir1 2.3363(7) . ?
P1 Ir2 2.583(12) . ?
Si1 C15 1.862(3) . ?
Si1 C14 1.871(4) . ?
Si1 C13 1.872(4) . ?
Si1 C7 1.906(2) . ?
P2 C28 1.812(4) . ?
P2 C30 1.825(3) . ?
P2 C29 1.828(3) . ?
P2 Ir1 2.3092(7) . ?
P2 Ir2 2.388(5) . ?
Si2 C18 1.871(3) . ?
Si2 C16 1.873(4) . ?
Si2 C17 1.873(3) . ?
Si2 C7 1.905(2) . ?
Si3 C21 1.864(4) . ?
Si3 C19 1.872(4) . ?
Si3 C20 1.874(4) . ?
Si3 C8 1.905(3) . ?
C3 C2 1.393(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
Si4 C22 1.868(3) . ?
Si4 C24 1.868(4) . ?
Si4 C23 1.869(4) . ?
Si4 C8 1.913(3) . ?
C4 C5 1.392(3) . ?
C4 C9 1.533(3) . ?
C5 C6 1.401(3) . ?
C5 H5 0.9500 . ?
C6 C1 1.407(3) . ?
C6 C7 1.517(3) . ?
F7 C64 1.319(3) . ?
C7 H7 1.0000 . ?
F8 C64 1.329(3) . ?
C8 C2 1.516(3) . ?
C8 H8 1.0000 . ?
F9 C64 1.336(4) . ?
C9 C12 1.532(4) . ?
C9 C11 1.537(4) . ?
C9 C10 1.539(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F13 C55 1.333(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F14 C55 1.341(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F15 C55 1.332(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F19 C48 1.344(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F20 C48 1.334(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F21 C48 1.322(4) . ?
N1 H102 0.83(4) . ?
N1 H103 0.83(4) . ?
C1 C2 1.412(3) . ?
B1 C49 1.634(3) . ?
B1 C41 1.635(3) . ?
B1 C57 1.635(3) . ?
B1 C34 1.646(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
F22 C47 1.345(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F23 C47 1.334(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
F24 C47 1.332(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
P3 C33 1.820(4) . ?
P3 C32 1.823(4) . ?
P3 C31 1.828(3) . ?
P3 Ir2 2.147(7) . ?
P3 Ir1 2.3346(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C65 1.393(3) . ?
C34 C35 1.398(3) . ?
C35 C36 1.401(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(4) . ?
C36 C40 1.486(4) . ?
C37 C38 1.389(4) . ?
C37 H37 0.9500 . ?
C38 C65 1.401(4) . ?
C38 C39 1.487(4) . ?
C39 F8D 1.286(11) . ?
C39 F4D 1.306(11) . ?
C39 F9D 1.331(11) . ?
C39 F2D 1.332(10) . ?
C39 F3D 1.333(10) . ?
C39 F5D 1.341(11) . ?
C39 F1D 1.341(10) . ?
C39 F7D 1.356(11) . ?
C39 F6D 1.385(9) . ?
C40 F9C 1.224(11) . ?
C40 F6C 1.317(5) . ?
C40 F5C 1.320(6) . ?
C40 F2C 1.328(7) . ?
C40 F4C 1.335(7) . ?
C40 F3C 1.361(8) . ?
C40 F1C 1.403(7) . ?
C40 F7C 1.427(11) . ?
C40 F8C 1.504(10) . ?
C41 C46 1.401(3) . ?
C41 C42 1.405(3) . ?
C42 C43 1.396(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(4) . ?
C43 C47 1.497(4) . ?
C44 C45 1.393(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(3) . ?
C45 C48 1.496(4) . ?
C46 H46 0.9500 . ?
C49 C54 1.399(3) . ?
C49 C50 1.404(3) . ?
C50 C51 1.393(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(4) . ?
C51 C56 1.492(4) . ?
C52 C53 1.383(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(3) . ?
C53 C55 1.502(4) . ?
C54 H54 0.9500 . ?
C56 F5A 1.213(8) . ?
C56 F7A 1.319(11) . ?
C56 F1A 1.327(7) . ?
C56 F9A 1.331(11) . ?
C56 F3A 1.347(7) . ?
C56 F4A 1.355(8) . ?
C56 F6A 1.387(7) . ?
C56 F2A 1.421(6) . ?
C56 F8A 1.464(12) . ?
C57 C62 1.397(3) . ?
C57 C58 1.397(3) . ?
C58 C59 1.393(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(4) . ?
C59 C63 1.495(3) . ?
C60 C61 1.388(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(3) . ?
C61 C64 1.497(4) . ?
C62 H62 0.9500 . ?
C63 F7B 1.296(11) . ?
C63 F3B 1.311(7) . ?
C63 F5B 1.336(12) . ?
C63 F2B 1.337(6) . ?
C63 F6B 1.341(12) . ?
C63 F9B 1.345(12) . ?
C63 F4B 1.346(12) . ?
C63 F1B 1.354(6) . ?
C63 F8B 1.467(11) . ?
C65 H65 0.9500 . ?
Ir1 H100 1.648(19) . ?
Ir1 H101 1.614(17) . ?
Ir2 H100 1.81(2) . ?
Ir2 H101 1.402(19) . ?
C1_1 F101 1.240(7) . ?
C1_1 C6_1 1.347(7) . ?
C1_1 C2_1 1.380(8) . ?
C1_1 H1_1 0.9500 . ?
C2_1 F102 1.292(7) . ?
C2_1 C3_1 1.372(7) . ?
C2_1 H2_1 0.9500 . ?
C3_1 F112 1.223(8) . ?
C3_1 C4_1 1.354(6) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.369(6) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.376(6) . ?
C5_1 H5_1 0.9500 . ?
C6_1 F111 1.106(8) . ?
C6_1 H6_1 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
N1 Ge1 C1 103.92(11) . . ?
N1 Ge1 Ir2 125.51(14) . . ?
C1 Ge1 Ir2 129.58(16) . . ?
N1 Ge1 Ir1 125.13(9) . . ?
C1 Ge1 Ir1 130.92(6) . . ?
C25 P1 C26 101.52(17) . . ?
C25 P1 C27 101.36(16) . . ?
C26 P1 C27 100.62(15) . . ?
C25 P1 Ir1 117.38(11) . . ?
C26 P1 Ir1 114.00(11) . . ?
C27 P1 Ir1 119.15(11) . . ?
C25 P1 Ir2 113.93(18) . . ?
C26 P1 Ir2 117.55(17) . . ?
C27 P1 Ir2 119.09(14) . . ?
C15 Si1 C14 109.46(17) . . ?
C15 Si1 C13 109.43(16) . . ?
C14 Si1 C13 106.7(2) . . ?
C15 Si1 C7 108.93(14) . . ?
C14 Si1 C7 113.92(14) . . ?
C13 Si1 C7 108.35(13) . . ?
C28 P2 C30 102.69(19) . . ?
C28 P2 C29 101.98(18) . . ?
C30 P2 C29 101.52(17) . . ?
C28 P2 Ir1 113.97(12) . . ?
C30 P2 Ir1 111.87(12) . . ?
C29 P2 Ir1 122.39(13) . . ?
C28 P2 Ir2 120.4(3) . . ?
C30 P2 Ir2 106.3(3) . . ?
C29 P2 Ir2 121.03(16) . . ?
C18 Si2 C16 109.49(18) . . ?
C18 Si2 C17 107.59(17) . . ?
C16 Si2 C17 108.36(16) . . ?
C18 Si2 C7 108.67(12) . . ?
C16 Si2 C7 113.36(15) . . ?
C17 Si2 C7 109.22(13) . . ?
C21 Si3 C19 106.48(18) . . ?
C21 Si3 C20 109.9(2) . . ?
C19 Si3 C20 109.08(18) . . ?
C21 Si3 C8 108.40(13) . . ?
C19 Si3 C8 115.44(15) . . ?
C20 Si3 C8 107.46(16) . . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C22 Si4 C24 108.57(18) . . ?
C22 Si4 C23 110.12(18) . . ?
C24 Si4 C23 106.1(2) . . ?
C22 Si4 C8 108.48(14) . . ?
C24 Si4 C8 110.66(13) . . ?
C23 Si4 C8 112.81(16) . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 C9 122.7(2) . . ?
C3 C4 C9 119.3(2) . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 118.4(2) . . ?
C1 C6 C7 122.7(2) . . ?
C6 C7 Si2 112.19(16) . . ?
C6 C7 Si1 110.19(16) . . ?
Si2 C7 Si1 118.63(12) . . ?
C6 C7 H7 104.8 . . ?
Si2 C7 H7 104.8 . . ?
Si1 C7 H7 104.8 . . ?
C2 C8 Si3 112.84(16) . . ?
C2 C8 Si4 111.00(17) . . ?
Si3 C8 Si4 117.86(13) . . ?
C2 C8 H8 104.5 . . ?
Si3 C8 H8 104.5 . . ?
Si4 C8 H8 104.5 . . ?
C12 C9 C4 109.2(2) . . ?
C12 C9 C11 108.5(3) . . ?
C4 C9 C11 112.2(2) . . ?
C12 C9 C10 109.6(3) . . ?
C4 C9 C10 108.8(2) . . ?
C11 C9 C10 108.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Ge1 N1 H102 122(3) . . ?
Ge1 N1 H103 123(3) . . ?
H102 N1 H103 115(4) . . ?
C6 C1 C2 119.9(2) . . ?
C6 C1 Ge1 120.86(16) . . ?
C2 C1 Ge1 119.24(16) . . ?
C49 B1 C41 112.73(19) . . ?
C49 B1 C57 103.48(18) . . ?
C41 B1 C57 113.11(18) . . ?
C49 B1 C34 112.31(18) . . ?
C41 B1 C34 104.22(18) . . ?
C57 B1 C34 111.25(19) . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 P3 C32 100.8(2) . . ?
C33 P3 C31 100.86(17) . . ?
C32 P3 C31 101.74(17) . . ?
C33 P3 Ir2 116.37(18) . . ?
C32 P3 Ir2 109.6(3) . . ?
C31 P3 Ir2 124.3(3) . . ?
C33 P3 Ir1 118.01(12) . . ?
C32 P3 Ir1 114.13(13) . . ?
C31 P3 Ir1 118.51(11) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 C8 118.9(2) . . ?
C1 C2 C8 122.0(2) . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C65 C34 C35 116.1(2) . . ?
C65 C34 B1 122.8(2) . . ?
C35 C34 B1 120.9(2) . . ?
C34 C35 C36 121.6(2) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 121.4(2) . . ?
C37 C36 C40 119.8(2) . . ?
C35 C36 C40 118.8(3) . . ?
C36 C37 C38 118.2(2) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C37 C38 C65 120.2(3) . . ?
C37 C38 C39 118.9(3) . . ?
C65 C38 C39 120.9(3) . . ?
F8D C39 F9D 111.3(13) . . ?
F2D C39 F3D 108.7(11) . . ?
F4D C39 F5D 109.0(11) . . ?
F2D C39 F1D 103.8(10) . . ?
F3D C39 F1D 106.0(10) . . ?
F8D C39 F7D 107.9(11) . . ?
F9D C39 F7D 105.4(11) . . ?
F4D C39 F6D 103.8(11) . . ?
F5D C39 F6D 100.6(10) . . ?
F8D C39 C38 114.8(9) . . ?
F4D C39 C38 116.5(12) . . ?
F9D C39 C38 109.4(11) . . ?
F2D C39 C38 116.2(8) . . ?
F3D C39 C38 108.8(10) . . ?
F5D C39 C38 113.7(10) . . ?
F1D C39 C38 112.7(8) . . ?
F7D C39 C38 107.6(9) . . ?
F6D C39 C38 111.6(7) . . ?
F6C C40 F5C 105.5(4) . . ?
F6C C40 F4C 99.2(4) . . ?
F5C C40 F4C 108.6(4) . . ?
F2C C40 F3C 111.2(5) . . ?
F2C C40 F1C 106.7(5) . . ?
F3C C40 F1C 104.3(5) . . ?
F9C C40 F7C 104.9(11) . . ?
F9C C40 C36 135.8(8) . . ?
F6C C40 C36 116.8(3) . . ?
F5C C40 C36 113.2(3) . . ?
F2C C40 C36 116.3(4) . . ?
F4C C40 C36 112.4(3) . . ?
F3C C40 C36 108.7(4) . . ?
F1C C40 C36 108.9(4) . . ?
F7C C40 C36 110.1(7) . . ?
F9C C40 F8C 100.6(9) . . ?
F7C C40 F8C 91.3(9) . . ?
C36 C40 F8C 104.7(5) . . ?
C46 C41 C42 115.9(2) . . ?
C46 C41 B1 122.3(2) . . ?
C42 C41 B1 121.3(2) . . ?
C43 C42 C41 122.2(2) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C44 C43 C42 120.9(2) . . ?
C44 C43 C47 119.9(2) . . ?
C42 C43 C47 119.1(2) . . ?
C43 C44 C45 117.8(2) . . ?
C43 C44 H44 121.1 . . ?
C45 C44 H44 121.1 . . ?
C44 C45 C46 121.1(2) . . ?
C44 C45 C48 120.3(2) . . ?
C46 C45 C48 118.6(2) . . ?
C45 C46 C41 122.1(2) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
F24 C47 F23 106.0(3) . . ?
F24 C47 F22 105.0(2) . . ?
F23 C47 F22 107.5(2) . . ?
F24 C47 C43 113.5(2) . . ?
F23 C47 C43 112.6(2) . . ?
F22 C47 C43 111.8(2) . . ?
F21 C48 F20 105.7(3) . . ?
F21 C48 F19 108.3(3) . . ?
F20 C48 F19 104.3(3) . . ?
F21 C48 C45 113.8(3) . . ?
F20 C48 C45 112.1(2) . . ?
F19 C48 C45 112.1(2) . . ?
C54 C49 C50 115.4(2) . . ?
C54 C49 B1 122.5(2) . . ?
C50 C49 B1 121.6(2) . . ?
C51 C50 C49 122.2(2) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C52 C51 C50 121.2(3) . . ?
C52 C51 C56 119.5(3) . . ?
C50 C51 C56 119.3(3) . . ?
C51 C52 C53 117.7(2) . . ?
C51 C52 H52 121.1 . . ?
C53 C52 H52 121.1 . . ?
C52 C53 C54 121.3(3) . . ?
C52 C53 C55 120.2(3) . . ?
C54 C53 C55 118.6(3) . . ?
C53 C54 C49 122.2(2) . . ?
C53 C54 H54 118.9 . . ?
C49 C54 H54 118.9 . . ?
F15 C55 F13 106.6(3) . . ?
F15 C55 F14 106.3(3) . . ?
F13 C55 F14 106.9(3) . . ?
F15 C55 C53 112.8(3) . . ?
F13 C55 C53 112.1(3) . . ?
F14 C55 C53 111.8(3) . . ?
F7A C56 F9A 115.7(10) . . ?
F1A C56 F3A 113.5(5) . . ?
F5A C56 F4A 110.7(7) . . ?
F5A C56 F6A 110.6(7) . . ?
F4A C56 F6A 99.1(5) . . ?
F1A C56 F2A 101.6(5) . . ?
F3A C56 F2A 98.3(5) . . ?
F7A C56 F8A 92.4(11) . . ?
F9A C56 F8A 93.3(11) . . ?
F5A C56 C51 118.2(4) . . ?
F7A C56 C51 122.6(7) . . ?
F1A C56 C51 115.8(4) . . ?
F9A C56 C51 116.8(8) . . ?
F3A C56 C51 115.8(4) . . ?
F4A C56 C51 109.9(5) . . ?
F6A C56 C51 106.5(4) . . ?
F2A C56 C51 109.0(3) . . ?
F8A C56 C51 106.2(9) . . ?
C62 C57 C58 115.9(2) . . ?
C62 C57 B1 120.0(2) . . ?
C58 C57 B1 123.7(2) . . ?
C59 C58 C57 121.8(2) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C60 C59 C58 121.5(2) . . ?
C60 C59 C63 119.2(2) . . ?
C58 C59 C63 119.3(2) . . ?
C59 C60 C61 117.5(2) . . ?
C59 C60 H60 121.3 . . ?
C61 C60 H60 121.3 . . ?
C60 C61 C62 121.0(2) . . ?
C60 C61 C64 120.4(2) . . ?
C62 C61 C64 118.6(2) . . ?
C61 C62 C57 122.3(2) . . ?
C61 C62 H62 118.9 . . ?
C57 C62 H62 118.9 . . ?
F3B C63 F2B 108.3(6) . . ?
F5B C63 F6B 106.3(13) . . ?
F7B C63 F9B 111.6(12) . . ?
F5B C63 F4B 105.0(14) . . ?
F6B C63 F4B 104.3(14) . . ?
F3B C63 F1B 106.7(6) . . ?
F2B C63 F1B 105.9(6) . . ?
F7B C63 F8B 98.2(11) . . ?
F9B C63 F8B 93.4(10) . . ?
F7B C63 C59 121.0(9) . . ?
F3B C63 C59 112.7(6) . . ?
F5B C63 C59 117.0(12) . . ?
F2B C63 C59 110.1(5) . . ?
F6B C63 C59 112.4(13) . . ?
F9B C63 C59 116.4(9) . . ?
F4B C63 C59 110.8(12) . . ?
F1B C63 C59 112.8(6) . . ?
F8B C63 C59 110.8(6) . . ?
F7 C64 F8 106.5(3) . . ?
F7 C64 F9 105.2(3) . . ?
F8 C64 F9 107.7(3) . . ?
F7 C64 C61 113.0(2) . . ?
F8 C64 C61 112.8(3) . . ?
F9 C64 C61 111.2(2) . . ?
C34 C65 C38 122.5(2) . . ?
C34 C65 H65 118.8 . . ?
C38 C65 H65 118.8 . . ?
P2 Ir1 P3 97.57(3) . . ?
P2 Ir1 P1 99.45(3) . . ?
P3 Ir1 P1 98.18(3) . . ?
P2 Ir1 Ge1 154.00(2) . . ?
P3 Ir1 Ge1 99.15(2) . . ?
P1 Ir1 Ge1 97.70(2) . . ?
P2 Ir1 H100 82.3(16) . . ?
P3 Ir1 H100 167.5(16) . . ?
P1 Ir1 H100 94.1(16) . . ?
Ge1 Ir1 H100 77.1(16) . . ?
P2 Ir1 H101 83.7(11) . . ?
P3 Ir1 H101 87.9(11) . . ?
P1 Ir1 H101 172.7(11) . . ?
Ge1 Ir1 H101 77.2(11) . . ?
H100 Ir1 H101 80(2) . . ?
P3 Ir2 Ge1 106.8(3) . . ?
P3 Ir2 P2 100.64(17) . . ?
Ge1 Ir2 P2 151.8(3) . . ?
P3 Ir2 P1 96.1(2) . . ?
Ge1 Ir2 P1 92.5(3) . . ?
P2 Ir2 P1 90.9(4) . . ?
P3 Ir2 H100 177.1(16) . . ?
Ge1 Ir2 H100 75.8(15) . . ?
P2 Ir2 H100 76.9(15) . . ?
P1 Ir2 H100 82.4(15) . . ?
P3 Ir2 H101 101.5(15) . . ?
Ge1 Ir2 H101 83.1(13) . . ?
P2 Ir2 H101 85.3(13) . . ?
P1 Ir2 H101 162.4(14) . . ?
H100 Ir2 H101 80.0(19) . . ?
F101 C1_1 C6_1 132.9(7) . . ?
F101 C1_1 C2_1 108.6(6) . . ?
C6_1 C1_1 C2_1 118.4(5) . . ?
C6_1 C1_1 H1_1 120.8 . . ?
C2_1 C1_1 H1_1 120.8 . . ?
F102 C2_1 C3_1 124.8(7) . . ?
F102 C2_1 C1_1 115.5(6) . . ?
C3_1 C2_1 C1_1 119.6(5) . . ?
C3_1 C2_1 H2_1 120.2 . . ?
C1_1 C2_1 H2_1 120.2 . . ?
F112 C3_1 C4_1 121.7(6) . . ?
F112 C3_1 C2_1 116.6(6) . . ?
C4_1 C3_1 C2_1 121.4(6) . . ?
C4_1 C3_1 H3_1 119.3 . . ?
C2_1 C3_1 H3_1 119.3 . . ?
C3_1 C4_1 C5_1 119.1(5) . . ?
C3_1 C4_1 H4_1 120.5 . . ?
C5_1 C4_1 H4_1 120.5 . . ?
C4_1 C5_1 C6_1 119.3(5) . . ?
C4_1 C5_1 H5_1 120.4 . . ?
C6_1 C5_1 H5_1 120.4 . . ?
F111 C6_1 C1_1 114.1(6) . . ?
F111 C6_1 C5_1 123.3(7) . . ?
C1_1 C6_1 C5_1 122.1(5) . . ?
C1_1 C6_1 H6_1 119.0 . . ?
C5_1 C6_1 H6_1 119.0 . . ?

_refine_diff_density_max         2.006
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_MA166_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2208300'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_vrf_PLAT910_MA166_0ma_a         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 
RESPONSE: reflections effected by the beamstop were omitted. 
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H81 Ir O2 P2 Si4 Sn'
_chemical_formula_sum            'C38 H81 Ir O2 P2 Si4 Sn'
_chemical_formula_weight         1055.21

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'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   25.7861(6)
_cell_length_b                   18.3283(4)
_cell_length_c                   10.7792(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5094.42(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      33.04

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    3.284
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            148848
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.318
_diffrn_reflns_theta_max         33.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9952
_reflns_number_gt                9043
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+7.6535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9952
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0534
_refine_ls_wR_factor_gt          0.0514
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.50404(2) 0.750000 0.82470(2) 0.01573(3) Uani 1 2 d S T P A .
Sn1 Sn 0.40101(2) 0.750000 0.81259(2) 0.01366(3) Uani 1 2 d S T P . .
P1 P 0.50164(3) 0.750000 1.04202(6) 0.02176(13) Uani 1 2 d S T P . .
Si1 Si 0.31096(2) 0.55390(3) 0.71289(5) 0.02330(11) Uani 1 1 d . . . . .
O1 O 0.49515(7) 0.58977(10) 0.75199(18) 0.0428(4) Uani 1 1 d . . . . .
C1 C 0.35779(8) 0.750000 0.6386(2) 0.0121(4) Uani 1 2 d S T P . .
P2 P 0.59023(3) 0.750000 0.76291(6) 0.0389(2) Uani 1 2 d S T P . .
Si2 Si 0.39997(2) 0.56655(3) 0.49801(5) 0.02209(10) Uani 1 1 d . . . . .
C2 C 0.34067(6) 0.68387(9) 0.58573(15) 0.0135(3) Uani 1 1 d . . . . .
C3 C 0.30485(6) 0.68519(9) 0.48753(15) 0.0156(3) Uani 1 1 d . . . . .
H3 H 0.292859 0.640182 0.454542 0.019 Uiso 1 1 calc R U . . .
C4 C 0.28626(9) 0.750000 0.4367(2) 0.0141(4) Uani 1 2 d S T P . .
C5 C 0.36086(6) 0.61005(9) 0.62659(16) 0.0162(3) Uani 1 1 d . . . . .
H5 H 0.387300 0.622056 0.691304 0.019 Uiso 1 1 calc R U . . .
C6 C 0.25120(10) 0.750000 0.3216(2) 0.0179(4) Uani 1 2 d S T P . .
C7 C 0.28589(14) 0.750000 0.2060(3) 0.0396(8) Uani 1 2 d S T P . .
H7A H 0.308433 0.793039 0.207417 0.059 Uiso 0.5 1 calc R U P . .
H7B H 0.307221 0.705749 0.205335 0.059 Uiso 0.5 1 calc R U P . .
H7C H 0.264178 0.751212 0.131417 0.059 Uiso 1 2 calc R U P . .
C8 C 0.21609(8) 0.68249(11) 0.3186(2) 0.0280(4) Uani 1 1 d . . . . .
H8A H 0.193128 0.685163 0.246252 0.042 Uiso 1 1 calc R U . . .
H8B H 0.195196 0.680714 0.394442 0.042 Uiso 1 1 calc R U . . .
H8C H 0.237508 0.638437 0.313023 0.042 Uiso 1 1 calc R U . . .
C9 C 0.26459(8) 0.61645(14) 0.7934(2) 0.0348(5) Uani 1 1 d . . . . .
H9A H 0.247622 0.647901 0.732054 0.052 Uiso 1 1 calc R U . . .
H9B H 0.283503 0.646666 0.853173 0.052 Uiso 1 1 calc R U . . .
H9C H 0.238328 0.587553 0.837022 0.052 Uiso 1 1 calc R U . . .
C10 C 0.34557(9) 0.49726(13) 0.8315(2) 0.0327(5) Uani 1 1 d . . . . .
H10A H 0.367389 0.461106 0.789507 0.049 Uiso 1 1 calc R U . . .
H10B H 0.320097 0.472189 0.883782 0.049 Uiso 1 1 calc R U . . .
H10C H 0.367316 0.528849 0.883176 0.049 Uiso 1 1 calc R U . . .
C11 C 0.27243(10) 0.49317(14) 0.6078(3) 0.0408(6) Uani 1 1 d . . . . .
H11A H 0.256542 0.522520 0.541954 0.061 Uiso 1 1 calc R U . . .
H11B H 0.245224 0.468664 0.655633 0.061 Uiso 1 1 calc R U . . .
H11C H 0.295385 0.456549 0.570672 0.061 Uiso 1 1 calc R U . . .
C12 C 0.36355(11) 0.54586(15) 0.3511(2) 0.0400(6) Uani 1 1 d . . . . .
H12A H 0.353024 0.591636 0.311447 0.060 Uiso 1 1 calc R U . . .
H12B H 0.332681 0.516882 0.370753 0.060 Uiso 1 1 calc R U . . .
H12C H 0.385945 0.518286 0.294592 0.060 Uiso 1 1 calc R U . . .
C13 C 0.45151(8) 0.63331(12) 0.45475(19) 0.0280(4) Uani 1 1 d . . . . .
H13A H 0.474221 0.611676 0.391825 0.042 Uiso 1 1 calc R U . . .
H13B H 0.471953 0.645755 0.528407 0.042 Uiso 1 1 calc R U . . .
H13C H 0.435412 0.677573 0.421291 0.042 Uiso 1 1 calc R U . . .
C14 C 0.42827(9) 0.47816(12) 0.5531(2) 0.0318(4) Uani 1 1 d . . . . .
H14A H 0.452489 0.459453 0.490653 0.048 Uiso 1 1 calc R U . . .
H14B H 0.400365 0.442665 0.566014 0.048 Uiso 1 1 calc R U . . .
H14C H 0.446747 0.486130 0.631351 0.048 Uiso 1 1 calc R U . . .
C15 C 0.49818(8) 0.65077(13) 0.77844(19) 0.0275(4) Uani 1 1 d . . . . .
C16 C 0.46675(9) 0.67332(14) 1.11277(19) 0.0322(4) Uani 1 1 d . . . . .
H16A H 0.463271 0.682779 1.202813 0.039 Uiso 1 1 calc R U . . .
H16B H 0.431364 0.671462 1.077296 0.039 Uiso 1 1 calc R U . . .
C17 C 0.49212(17) 0.5992(2) 1.0952(3) 0.0653(10) Uani 1 1 d . . . . .
H17A H 0.496761 0.589640 1.006425 0.098 Uiso 1 1 calc R U . . .
H17B H 0.469977 0.561263 1.131359 0.098 Uiso 1 1 calc R U . . .
H17C H 0.525982 0.598765 1.136482 0.098 Uiso 1 1 calc R U . . .
C18 C 0.56368(11) 0.750000 1.1253(2) 0.0291(6) Uani 1 2 d S T P . .
H18A H 0.583544 0.706507 1.098736 0.035 Uiso 0.5 1 calc R U P . .
H18B H 0.583544 0.793493 1.098736 0.035 Uiso 0.5 1 calc R U P . .
C19 C 0.56136(13) 0.750000 1.2680(3) 0.0431(10) Uani 1 2 d S T P . .
H19A H 0.596667 0.750000 1.301630 0.065 Uiso 1 2 calc R U P . .
H19B H 0.542961 0.793657 1.296631 0.065 Uiso 0.5 1 calc R U P . .
H19C H 0.542960 0.706343 1.296631 0.065 Uiso 0.5 1 calc R U P . .
C21 C 0.62638(13) 0.8808(2) 0.8686(3) 0.0693(12) Uani 1 1 d . . . . .
H21A H 0.593849 0.881895 0.915566 0.104 Uiso 1 1 calc R U . A .
H21B H 0.640757 0.930183 0.863523 0.104 Uiso 1 1 calc R U . . .
H21C H 0.651208 0.848684 0.910571 0.104 Uiso 1 1 calc R U . . .
H100 H 0.3733(9) 0.8226(13) 0.900(2) 0.016(5) Uiso 1 1 d . . . . .
C20 C 0.61719(17) 0.8554(3) 0.7531(4) 0.0322(4) Uani 0.5 1 d . . P A -1
H20A H 0.649570 0.856804 0.703758 0.039 Uiso 0.5 1 calc R U P A -1
H20B H 0.591172 0.886624 0.711380 0.039 Uiso 0.5 1 calc R U P A -1
C120 C 0.64072(17) 0.7848(3) 0.8511(4) 0.0322(4) Uani 0.5 1 d . . P A -1
H12D H 0.674314 0.777850 0.808284 0.039 Uiso 0.5 1 calc R U P A -1
H12E H 0.642270 0.760508 0.933037 0.039 Uiso 0.5 1 calc R U P A -1
C22 C 0.59859(14) 0.7718(2) 0.6052(3) 0.0230(8) Uani 0.5 1 d . . P A -1
H22A H 0.577641 0.736831 0.556340 0.028 Uiso 0.5 1 calc R U P A -1
H22B H 0.583417 0.820758 0.591624 0.028 Uiso 0.5 1 calc R U P A -1
C23 C 0.65337(15) 0.7723(3) 0.5501(4) 0.0370(14) Uani 0.5 1 d . . P A -1
H23A H 0.651559 0.785396 0.462047 0.056 Uiso 0.5 1 calc R U P A -1
H23B H 0.674693 0.808192 0.594248 0.056 Uiso 0.5 1 calc R U P A -1
H23C H 0.668885 0.723801 0.558769 0.056 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C15 1.892(2) 7_575 ?
Ir1 C15 1.892(2) . ?
Ir1 P2 2.3203(7) . ?
Ir1 P1 2.3434(6) . ?
Ir1 Sn1 2.65984(18) . ?
Sn1 C1 2.181(2) . ?
Sn1 H100 1.78(2) . ?
P1 C18 1.834(3) . ?
P1 C16 1.835(2) . ?
P1 C16 1.835(2) 7_575 ?
Si1 C9 1.870(3) . ?
Si1 C10 1.873(2) . ?
Si1 C11 1.874(2) . ?
Si1 C5 1.8920(18) . ?
O1 C15 1.156(3) . ?
C1 C2 1.4103(19) 7_575 ?
C1 C2 1.4103(19) . ?
P2 C120 1.734(4) . ?
P2 C22 1.759(4) . ?
P2 C20 2.055(5) . ?
Si2 C13 1.866(2) . ?
Si2 C14 1.873(2) . ?
Si2 C12 1.880(2) . ?
Si2 C5 1.8905(18) . ?
C2 C3 1.405(2) . ?
C2 C5 1.515(2) . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C4 C6 1.535(3) . ?
C5 H5 1.0000 . ?
C6 C8 1.534(2) . ?
C6 C8 1.534(2) 7_575 ?
C6 C7 1.534(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.520(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.539(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C20 1.351(5) . ?
C21 C120 1.807(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
C22 C23 1.533(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C15 Ir1 C15 148.03(12) 7_575 . ?
C15 Ir1 P2 90.04(6) 7_575 . ?
C15 Ir1 P2 90.05(6) . . ?
C15 Ir1 P1 105.15(6) 7_575 . ?
C15 Ir1 P1 105.15(6) . . ?
P2 Ir1 P1 108.19(2) . . ?
C15 Ir1 Sn1 84.69(6) 7_575 . ?
C15 Ir1 Sn1 84.68(6) . . ?
P2 Ir1 Sn1 160.507(18) . . ?
P1 Ir1 Sn1 91.304(17) . . ?
C1 Sn1 Ir1 123.54(6) . . ?
C1 Sn1 H100 104.6(7) . . ?
Ir1 Sn1 H100 112.0(7) . . ?
C18 P1 C16 102.95(9) . . ?
C18 P1 C16 102.95(9) . 7_575 ?
C16 P1 C16 99.99(17) . 7_575 ?
C18 P1 Ir1 117.80(9) . . ?
C16 P1 Ir1 115.37(7) . . ?
C16 P1 Ir1 115.37(7) 7_575 . ?
C9 Si1 C10 109.14(12) . . ?
C9 Si1 C11 107.80(13) . . ?
C10 Si1 C11 109.64(11) . . ?
C9 Si1 C5 109.24(9) . . ?
C10 Si1 C5 108.25(9) . . ?
C11 Si1 C5 112.73(10) . . ?
C2 C1 C2 118.49(19) 7_575 . ?
C2 C1 Sn1 120.50(10) 7_575 . ?
C2 C1 Sn1 120.50(10) . . ?
C120 P2 C22 110.75(18) . . ?
C120 P2 C20 55.1(2) . . ?
C22 P2 C20 72.26(17) . . ?
C120 P2 Ir1 124.18(16) . . ?
C22 P2 Ir1 113.24(12) . . ?
C20 P2 Ir1 109.81(14) . . ?
C13 Si2 C14 111.66(11) . . ?
C13 Si2 C12 106.12(12) . . ?
C14 Si2 C12 106.68(11) . . ?
C13 Si2 C5 106.66(9) . . ?
C14 Si2 C5 109.89(9) . . ?
C12 Si2 C5 115.85(10) . . ?
C3 C2 C1 119.71(15) . . ?
C3 C2 C5 117.39(14) . . ?
C1 C2 C5 122.85(14) . . ?
C4 C3 C2 122.48(16) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C3 117.0(2) 7_575 . ?
C3 C4 C6 121.36(10) 7_575 . ?
C3 C4 C6 121.36(10) . . ?
C2 C5 Si2 110.29(11) . . ?
C2 C5 Si1 113.27(11) . . ?
Si2 C5 Si1 119.60(9) . . ?
C2 C5 H5 103.9 . . ?
Si2 C5 H5 103.9 . . ?
Si1 C5 H5 103.9 . . ?
C8 C6 C8 107.6(2) . 7_575 ?
C8 C6 C7 109.07(15) . . ?
C8 C6 C7 109.08(15) 7_575 . ?
C8 C6 C4 111.41(13) . . ?
C8 C6 C4 111.41(13) 7_575 . ?
C7 C6 C4 108.2(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 Ir1 178.76(19) . . ?
C17 C16 P1 114.96(19) . . ?
C17 C16 H16A 108.5 . . ?
P1 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
P1 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 117.1(2) . . ?
C19 C18 H18A 108.0 . . ?
P1 C18 H18A 108.0 . . ?
C19 C18 H18B 108.0 . . ?
P1 C18 H18B 108.0 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 C120 66.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C120 C21 H21A 104.4 . . ?
C20 C21 H21B 109.5 . . ?
C120 C21 H21B 144.7 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C120 C21 H21C 48.0 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C20 P2 109.6(3) . . ?
C21 C20 H20A 109.7 . . ?
P2 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
P2 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
P2 C120 C21 105.2(3) . . ?
P2 C120 H12D 110.7 . . ?
C21 C120 H12D 110.7 . . ?
P2 C120 H12E 110.7 . . ?
C21 C120 H12E 110.7 . . ?
H12D C120 H12E 108.8 . . ?
C23 C22 P2 119.3(3) . . ?
C23 C22 H22A 107.5 . . ?
P2 C22 H22A 107.5 . . ?
C23 C22 H22B 107.5 . . ?
P2 C22 H22B 107.5 . . ?
H22A C22 H22B 107.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         1.793
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_MA188_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2208290'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C33 H77 Ge Ir P3 Si4, C6 H4 F2'
_chemical_formula_sum            'C71 H93 B F26 Ge Ir P3 Si4'
_chemical_formula_weight         1921.36

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ge Ge 0.1547 1.8001 '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'
H H 0.0000 0.0000 '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                   14.1477(4)
_cell_length_b                   16.5398(5)
_cell_length_c                   19.9063(5)
_cell_angle_alpha                73.1600(10)
_cell_angle_beta                 78.5310(10)
_cell_angle_gamma                89.1160(10)
_cell_volume                     4364.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      29.06

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    2.070
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            129626
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.288
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17790
_reflns_number_gt                15863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+13.6465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17790
_refine_ls_number_parameters     1069
_refine_ls_number_restraints     725
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.070
_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
P1 P -0.13053(7) 0.31394(7) 0.37053(6) 0.0373(2) Uani 1 1 d D . . . .
Si1 Si 0.08151(7) 0.63880(6) 0.17138(5) 0.0276(2) Uani 1 1 d . . . . .
C1 C 0.1918(2) 0.4297(2) 0.14993(16) 0.0196(6) Uani 1 1 d . . . . .
P2 P 0.07322(7) 0.35196(6) 0.44183(5) 0.0329(2) Uani 1 1 d D . . . .
Si2 Si 0.30081(7) 0.60130(6) 0.20586(5) 0.0266(2) Uani 1 1 d . . . . .
C2 C 0.2163(2) 0.3845(2) 0.09909(17) 0.0213(6) Uani 1 1 d . . . . .
C3 C 0.2545(3) 0.4304(2) 0.02836(18) 0.0249(7) Uani 1 1 d . . . . .
H3 H 0.270618 0.401087 -0.006661 0.030 Uiso 1 1 calc R U . . .
Si4 Si 0.10304(10) 0.25627(8) 0.07936(7) 0.0447(3) Uani 1 1 d . . . . .
F4 F 0.3559(2) 0.9012(2) 0.06327(14) 0.0702(10) Uani 1 1 d . . . . .
C4 C 0.2699(3) 0.5181(2) 0.00735(18) 0.0259(7) Uani 1 1 d . . . . .
F5 F 0.49812(17) 0.87248(15) 0.07988(11) 0.0375(5) Uani 1 1 d . . . . .
C5 C 0.2459(2) 0.5603(2) 0.05925(18) 0.0238(7) Uani 1 1 d . . . . .
H5 H 0.255843 0.620065 0.045422 0.029 Uiso 1 1 calc R U . . .
F6 F 0.4519(3) 0.99715(16) 0.06961(14) 0.0650(9) Uani 1 1 d . . . . .
C6 C 0.2075(2) 0.5175(2) 0.13109(17) 0.0200(6) Uani 1 1 d . . . . .
F7 F 0.6309(2) 1.12095(17) 0.15621(18) 0.0671(8) Uani 1 1 d . . . . .
C7 C 0.1846(2) 0.5654(2) 0.18614(17) 0.0206(6) Uani 1 1 d . . . . .
H7 H 0.156397 0.520371 0.231258 0.025 Uiso 1 1 calc R U . . .
F8 F 0.7723(2) 1.14383(17) 0.16705(18) 0.0662(9) Uani 1 1 d . . . . .
C8 C 0.2012(3) 0.2894(2) 0.12007(19) 0.0271(7) Uani 1 1 d . . . . .
H8 H 0.172101 0.273806 0.172445 0.033 Uiso 1 1 calc R U . . .
F9 F 0.6532(3) 1.15836(17) 0.24525(16) 0.0822(12) Uani 1 1 d . . . . .
C9 C 0.3118(3) 0.5648(2) -0.07193(19) 0.0341(9) Uani 1 1 d . . . . .
C10 C 0.2425(4) 0.5498(3) -0.1174(2) 0.0486(12) Uani 1 1 d . . . . .
H10A H 0.268719 0.578729 -0.168075 0.073 Uiso 1 1 calc R U . . .
H10B H 0.179639 0.572016 -0.102737 0.073 Uiso 1 1 calc R U . . .
H10C H 0.234726 0.488999 -0.110650 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3260(4) 0.6601(3) -0.0851(2) 0.0542(14) Uani 1 1 d . . . . .
H11A H 0.354523 0.686893 -0.135793 0.081 Uiso 1 1 calc R U . . .
H11B H 0.369203 0.670389 -0.055319 0.081 Uiso 1 1 calc R U . . .
H11C H 0.263458 0.684107 -0.072781 0.081 Uiso 1 1 calc R U . . .
C12 C 0.4104(3) 0.5299(3) -0.0947(2) 0.0419(10) Uani 1 1 d . . . . .
H12A H 0.438032 0.560253 -0.144757 0.063 Uiso 1 1 calc R U . . .
H12B H 0.402303 0.469528 -0.089591 0.063 Uiso 1 1 calc R U . . .
H12C H 0.453922 0.537573 -0.064101 0.063 Uiso 1 1 calc R U . . .
F13 F 0.6505(3) 0.6256(2) 0.18676(15) 0.0794(9) Uani 1 1 d . . . . .
C13 C -0.0094(3) 0.5843(3) 0.1414(2) 0.0434(10) Uani 1 1 d . . . . .
H13A H -0.065997 0.618853 0.136940 0.065 Uiso 1 1 calc R U . . .
H13B H -0.028948 0.529156 0.176605 0.065 Uiso 1 1 calc R U . . .
H13C H 0.018985 0.576255 0.094793 0.065 Uiso 1 1 calc R U . . .
F14 F 0.6594(2) 0.50609(16) 0.26375(16) 0.0635(8) Uani 1 1 d . . . . .
C14 C 0.1214(5) 0.7431(4) 0.1040(3) 0.0692(11) Uani 1 1 d . . . . .
H14A H 0.146688 0.734720 0.057109 0.104 Uiso 1 1 calc R U . . .
H14B H 0.172094 0.769649 0.118749 0.104 Uiso 1 1 calc R U . . .
H14C H 0.066387 0.779785 0.100854 0.104 Uiso 1 1 calc R U . . .
F15 F 0.7486(2) 0.6115(2) 0.2573(2) 0.0763(10) Uani 1 1 d . . . . .
C15 C 0.0223(3) 0.6555(3) 0.2588(2) 0.0415(10) Uani 1 1 d . . . . .
H15A H 0.067882 0.685713 0.275253 0.062 Uiso 1 1 calc R U . . .
H15B H 0.002829 0.600649 0.294454 0.062 Uiso 1 1 calc R U . . .
H15C H -0.034748 0.689003 0.252502 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3838(3) 0.6677(3) 0.1249(3) 0.0505(12) Uani 1 1 d . . . . .
H16A H 0.407726 0.633518 0.092801 0.076 Uiso 1 1 calc R U . . .
H16B H 0.438328 0.689468 0.139152 0.076 Uiso 1 1 calc R U . . .
H16C H 0.349086 0.715097 0.100098 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2734(3) 0.6619(2) 0.2727(2) 0.0327(8) Uani 1 1 d . . . . .
H17A H 0.242448 0.714089 0.252212 0.049 Uiso 1 1 calc R U . . .
H17B H 0.333546 0.675845 0.285127 0.049 Uiso 1 1 calc R U . . .
H17C H 0.229912 0.627442 0.315985 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3617(3) 0.5018(3) 0.2446(3) 0.0430(10) Uani 1 1 d . . . . .
H18A H 0.368650 0.466649 0.211953 0.065 Uiso 1 1 calc R U . . .
H18B H 0.322565 0.470437 0.291140 0.065 Uiso 1 1 calc R U . . .
H18C H 0.425623 0.516302 0.250858 0.065 Uiso 1 1 calc R U . . .
F19 F 0.34905(18) 1.06704(15) 0.45457(14) 0.0452(6) Uani 1 1 d . . . . .
C19 C 0.3857(4) 0.2723(3) 0.1759(3) 0.0544(12) Uani 1 1 d . . . . .
H19A H 0.445887 0.242596 0.178776 0.082 Uiso 1 1 calc R U . . .
H19B H 0.344849 0.260069 0.223911 0.082 Uiso 1 1 calc R U . . .
H19C H 0.400366 0.333284 0.156250 0.082 Uiso 1 1 calc R U . . .
F20 F 0.3483(2) 1.02940(18) 0.56579(16) 0.0603(8) Uani 1 1 d . . . . .
C20 C 0.2970(5) 0.1193(3) 0.1513(4) 0.0744(19) Uani 1 1 d . . . . .
H20A H 0.272114 0.099368 0.116076 0.112 Uiso 1 1 calc R U . . .
H20B H 0.249096 0.105597 0.196406 0.112 Uiso 1 1 calc R U . . .
H20C H 0.357012 0.091583 0.159758 0.112 Uiso 1 1 calc R U . . .
F21 F 0.23802(17) 0.98151(17) 0.5242(2) 0.0630(9) Uani 1 1 d . . . . .
C21 C 0.3980(4) 0.2621(3) 0.0249(3) 0.0613(14) Uani 1 1 d . . . . .
H21A H 0.360795 0.250638 -0.008213 0.092 Uiso 1 1 calc R U . . .
H21B H 0.454669 0.227271 0.025777 0.092 Uiso 1 1 calc R U . . .
H21C H 0.418904 0.321981 0.008974 0.092 Uiso 1 1 calc R U . . .
C22 C 0.0080(4) 0.3364(5) 0.0763(4) 0.085(2) Uani 1 1 d . . . . .
H22A H 0.036007 0.391614 0.045187 0.127 Uiso 1 1 calc R U . . .
H22B H -0.017026 0.340348 0.124787 0.127 Uiso 1 1 calc R U . . .
H22C H -0.044769 0.319248 0.057384 0.127 Uiso 1 1 calc R U . . .
B1 B 0.4995(3) 0.8279(2) 0.34884(19) 0.0185(7) Uani 1 1 d . . . . .
C23 C 0.0440(5) 0.1543(4) 0.1394(3) 0.0692(11) Uani 1 1 d . . . . .
H23A H -0.013325 0.141827 0.122804 0.104 Uiso 1 1 calc R U . . .
H23B H 0.024888 0.158265 0.188381 0.104 Uiso 1 1 calc R U . . .
H23C H 0.089301 0.108982 0.138642 0.104 Uiso 1 1 calc R U . . .
C24 C 0.1481(4) 0.2486(4) -0.0121(3) 0.0641(15) Uani 1 1 d . . . . .
H24A H 0.094602 0.231337 -0.030239 0.096 Uiso 1 1 calc R U . . .
H24B H 0.197885 0.206700 -0.011026 0.096 Uiso 1 1 calc R U . . .
H24C H 0.175683 0.303824 -0.043546 0.096 Uiso 1 1 calc R U . . .
C25 C -0.1865(4) 0.2899(5) 0.3033(3) 0.076(2) Uani 1 1 d . . . . .
H25A H -0.256320 0.296519 0.314764 0.114 Uiso 1 1 calc R U . . .
H25B H -0.174138 0.231570 0.302885 0.114 Uiso 1 1 calc R U . . .
H25C H -0.159273 0.328715 0.255964 0.114 Uiso 1 1 calc R U . . .
C26 C -0.1796(4) 0.4155(4) 0.3741(4) 0.0737(18) Uani 1 1 d . . . . .
H26A H -0.156841 0.458154 0.327940 0.110 Uiso 1 1 calc R U . . .
H26B H -0.158151 0.432563 0.412065 0.110 Uiso 1 1 calc R U . . .
H26C H -0.250321 0.410325 0.384280 0.110 Uiso 1 1 calc R U . . .
C27 C -0.2006(3) 0.2429(3) 0.4534(2) 0.0438(10) Uani 1 1 d . . . . .
H27A H -0.269559 0.251902 0.455150 0.066 Uiso 1 1 calc R U . . .
H27B H -0.182065 0.254487 0.494664 0.066 Uiso 1 1 calc R U . . .
H27C H -0.187695 0.184094 0.454666 0.066 Uiso 1 1 calc R U . . .
C28 C 0.0853(3) 0.4661(3) 0.4245(3) 0.0464(11) Uani 1 1 d D . . . .
H28A H 0.134623 0.489959 0.381073 0.070 Uiso 1 1 calc R U . . .
H28B H 0.104350 0.478551 0.465255 0.070 Uiso 1 1 calc R U . . .
H28C H 0.023361 0.491135 0.417725 0.070 Uiso 1 1 calc R U . . .
C29 C -0.0077(3) 0.3214(3) 0.5290(2) 0.0404(10) Uani 1 1 d . . . . .
H29A H -0.069974 0.347139 0.525020 0.061 Uiso 1 1 calc R U . . .
H29B H 0.020538 0.340754 0.563102 0.061 Uiso 1 1 calc R U . . .
H29C H -0.017429 0.259659 0.546059 0.061 Uiso 1 1 calc R U . . .
C30 C 0.1899(3) 0.3194(3) 0.4636(3) 0.0479(11) Uani 1 1 d . . . . .
H30A H 0.191815 0.257648 0.476204 0.072 Uiso 1 1 calc R U . . .
H30B H 0.199179 0.338333 0.504212 0.072 Uiso 1 1 calc R U . . .
H30C H 0.241359 0.344736 0.421961 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1808(4) 0.1407(4) 0.3582(3) 0.0611(14) Uani 1 1 d . . . . .
H31A H 0.195528 0.155783 0.305734 0.092 Uiso 1 1 calc R U . . .
H31B H 0.185995 0.079685 0.378246 0.092 Uiso 1 1 calc R U . . .
H31C H 0.226692 0.171061 0.374256 0.092 Uiso 1 1 calc R U . . .
C32 C 0.0371(5) 0.1168(3) 0.4841(2) 0.0579(14) Uani 1 1 d . . . . .
H32A H 0.054693 0.057661 0.492138 0.087 Uiso 1 1 calc R U . . .
H32B H -0.031375 0.118869 0.504980 0.087 Uiso 1 1 calc R U . . .
H32C H 0.076315 0.145060 0.506769 0.087 Uiso 1 1 calc R U . . .
C33 C -0.0122(4) 0.1012(4) 0.3585(3) 0.0565(13) Uani 1 1 d . . . . .
H33A H 0.003145 0.116279 0.306088 0.085 Uiso 1 1 calc R U . . .
H33B H -0.081106 0.108087 0.374842 0.085 Uiso 1 1 calc R U . . .
H33C H 0.003079 0.042165 0.378612 0.085 Uiso 1 1 calc R U . . .
C34 C 0.4208(2) 0.85799(19) 0.29745(17) 0.0183(6) Uani 1 1 d . . . . .
C35 C 0.3225(2) 0.86430(19) 0.32275(18) 0.0199(6) Uani 1 1 d . . . . .
H35 H 0.298883 0.852416 0.372901 0.024 Uiso 1 1 calc R U . . .
C36 C 0.2578(2) 0.88747(19) 0.27680(19) 0.0221(7) Uani 1 1 d D U . . .
C37 C 0.2882(2) 0.9028(2) 0.20377(19) 0.0231(7) Uani 1 1 d . . . . .
H37 H 0.244004 0.918504 0.172513 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3856(2) 0.8947(2) 0.17712(18) 0.0219(7) Uani 1 1 d . . . . .
C39 C 0.4499(2) 0.8730(2) 0.22297(17) 0.0208(6) Uani 1 1 d . . . . .
H39 H 0.515988 0.868192 0.203388 0.025 Uiso 1 1 calc R U . . .
C40 C 0.4224(3) 0.9160(2) 0.0981(2) 0.0314(8) Uani 1 1 d . . . . .
C41 C 0.1539(3) 0.8947(2) 0.3066(2) 0.0301(7) Uani 1 1 d D U . . .
F1B F 0.1396(2) 0.9096(3) 0.37267(19) 0.0578(10) Uani 0.856(3) 1 d D U P A 3
F2B F 0.1023(4) 0.8243(2) 0.3202(3) 0.0459(13) Uani 0.856(3) 1 d D U P A 3
F3B F 0.1131(2) 0.95748(18) 0.26713(19) 0.0441(8) Uani 0.856(3) 1 d D U P A 3
F4B F 0.1079(13) 0.9145(17) 0.2475(8) 0.068(6) Uani 0.144(3) 1 d D U P A 4
F5B F 0.1400(13) 0.9559(11) 0.3331(13) 0.054(5) Uani 0.144(3) 1 d D U P A 4
F6B F 0.108(3) 0.8240(14) 0.3453(13) 0.051(8) Uani 0.144(3) 1 d D U P A 4
C42 C 0.5117(2) 0.7278(2) 0.35363(17) 0.0187(6) Uani 1 1 d . . . . .
C43 C 0.5812(2) 0.6992(2) 0.30609(17) 0.0217(6) Uani 1 1 d . . . . .
H43 H 0.627888 0.738747 0.271925 0.026 Uiso 1 1 calc R U . . .
C44 C 0.5840(3) 0.6143(2) 0.30743(19) 0.0283(8) Uani 1 1 d . . . . .
C45 C 0.5181(3) 0.5548(2) 0.3564(2) 0.0300(8) Uani 1 1 d . . . . .
H45 H 0.520573 0.496950 0.357503 0.036 Uiso 1 1 calc R U . . .
C46 C 0.4486(3) 0.5813(2) 0.40370(19) 0.0272(7) Uani 1 1 d D U . . .
C47 C 0.4449(2) 0.6659(2) 0.40218(18) 0.0228(7) Uani 1 1 d . . . . .
H47 H 0.395618 0.682265 0.435036 0.027 Uiso 1 1 calc R U . . .
C48 C 0.3746(3) 0.5191(2) 0.4572(2) 0.0400(9) Uani 1 1 d D U . . .
F1D F 0.3672(5) 0.5259(3) 0.5235(2) 0.0540(13) Uani 0.856(3) 1 d D U P A 3
F2D F 0.3985(3) 0.43795(19) 0.4650(2) 0.0747(12) Uani 0.856(3) 1 d D U P A 3
F3D F 0.2883(3) 0.5274(3) 0.4436(2) 0.0784(15) Uani 0.856(3) 1 d D U P A 3
F4D F 0.3466(14) 0.4603(12) 0.4319(12) 0.061(5) Uani 0.144(3) 1 d D U P A 4
F5D F 0.2868(12) 0.5618(12) 0.4599(12) 0.0452(6) Uani 0.144(3) 1 d D U P A 4
F6D F 0.377(3) 0.4954(19) 0.5248(9) 0.064(8) Uani 0.144(3) 1 d D U P A 4
C49 C 0.6604(4) 0.5900(3) 0.2540(2) 0.0431(10) Uani 1 1 d . . . . .
C50 C 0.6009(2) 0.8850(2) 0.31399(17) 0.0192(6) Uani 1 1 d . . . . .
C51 C 0.6036(2) 0.9692(2) 0.27228(18) 0.0220(7) Uani 1 1 d . . . . .
H51 H 0.545439 0.993141 0.260503 0.026 Uiso 1 1 calc R U . . .
C52 C 0.6894(3) 1.0196(2) 0.24721(18) 0.0250(7) Uani 1 1 d . . . . .
C53 C 0.7753(3) 0.9869(2) 0.2633(2) 0.0287(7) Uani 1 1 d . . . . .
H53 H 0.833828 1.020489 0.246045 0.034 Uiso 1 1 calc R U . . .
C54 C 0.7739(2) 0.9036(2) 0.30515(19) 0.0278(7) Uani 1 1 d D U . . .
C55 C 0.6890(2) 0.8539(2) 0.33028(17) 0.0217(6) Uani 1 1 d . . . . .
H55 H 0.690541 0.797226 0.359291 0.026 Uiso 1 1 calc R U . . .
C56 C 0.6862(3) 1.1102(2) 0.2044(2) 0.0337(8) Uani 1 1 d . . . . .
C57 C 0.8666(3) 0.8682(3) 0.3228(2) 0.0429(9) Uani 1 1 d D U . . .
F1C F 0.9042(3) 0.9042(3) 0.3616(2) 0.0708(12) Uani 0.856(3) 1 d D U P A 3
F2C F 0.9369(2) 0.8759(3) 0.26279(18) 0.0657(11) Uani 0.856(3) 1 d D U P A 3
F3C F 0.8636(2) 0.7851(2) 0.3511(3) 0.0701(12) Uani 0.856(3) 1 d D U P A 3
F100 F 0.6837(2) 0.8262(2) 0.13916(17) 0.0546(8) Uani 0.856(3) 1 d . . P A 3
F4C F 0.9104(15) 0.8179(11) 0.2921(10) 0.0671(8) Uani 0.144(3) 1 d D U P A 4
F5C F 0.8460(19) 0.8206(13) 0.3923(7) 0.0794(9) Uani 0.144(3) 1 d D U P A 4
F6C F 0.9272(14) 0.9310(13) 0.3173(15) 0.0763(10) Uani 0.144(3) 1 d D U P A 4
F102 F 0.9911(12) 0.9209(10) 0.1210(8) 0.0375(5) Uani 0.144(3) 1 d . . P A 4
C58 C 0.4658(2) 0.8416(2) 0.42851(17) 0.0202(6) Uani 1 1 d . . . . .
C59 C 0.4929(2) 0.7876(2) 0.48962(18) 0.0213(6) Uani 1 1 d . . . . .
H59 H 0.527568 0.739092 0.485424 0.026 Uiso 1 1 calc R U . . .
C60 C 0.4708(2) 0.8027(2) 0.55619(19) 0.0247(7) Uani 1 1 d D U . . .
C61 C 0.4195(2) 0.8723(2) 0.56503(19) 0.0262(7) Uani 1 1 d . . . . .
H61 H 0.403346 0.882285 0.610528 0.031 Uiso 1 1 calc R U . . .
C62 C 0.3924(2) 0.9270(2) 0.50518(19) 0.0242(7) Uani 1 1 d . . . . .
C63 C 0.4156(2) 0.9125(2) 0.43861(18) 0.0214(6) Uani 1 1 d . . . . .
H63 H 0.396980 0.951729 0.398662 0.026 Uiso 1 1 calc R U . . .
C64 C 0.3323(3) 1.0004(2) 0.5132(2) 0.0311(8) Uani 1 1 d . . . . .
C65 C 0.5018(3) 0.7417(3) 0.6190(2) 0.0353(8) Uani 1 1 d D U . . .
F1A F 0.5921(2) 0.7235(3) 0.60343(18) 0.0652(11) Uani 0.856(3) 1 d D U P A 3
F2A F 0.4508(3) 0.6685(2) 0.6399(2) 0.0789(13) Uani 0.856(3) 1 d D U P A 3
F3A F 0.4894(4) 0.7678(3) 0.67591(18) 0.0794(9) Uani 0.856(3) 1 d D U P A 3
F4A F 0.4319(13) 0.7087(11) 0.6744(10) 0.0635(8) Uani 0.144(3) 1 d D U P A 4
F5A F 0.5510(15) 0.7852(10) 0.6497(9) 0.0650(9) Uani 0.144(3) 1 d D U P A 4
F6A F 0.551(2) 0.6763(13) 0.6101(11) 0.0794(9) Uani 0.144(3) 1 d D U P A 4
C100 C 0.7484(3) 0.8901(3) 0.1127(2) 0.0425(10) Uani 1 1 d . . . . .
H100 H 0.700253 0.845565 0.132227 0.051 Uiso 0.144(3) 1 calc R U P A 4
F101 F 0.8573(3) 0.8019(2) 0.17047(18) 0.0743(10) Uani 1 1 d . . . . .
C101 C 0.8389(4) 0.8776(3) 0.1288(2) 0.0486(11) Uani 1 1 d . . . . .
C102 C 0.9093(4) 0.9411(4) 0.1015(3) 0.0560(13) Uani 1 1 d . . . . .
H102 H 0.971622 0.932412 0.112515 0.067 Uiso 0.856(3) 1 calc R U P A 3
C103 C 0.8888(4) 1.0175(4) 0.0580(3) 0.0551(12) Uani 1 1 d . . . . .
H103 H 0.937031 1.062065 0.038820 0.066 Uiso 1 1 calc R U . . .
C104 C 0.7976(4) 1.0296(3) 0.0421(3) 0.0536(12) Uani 1 1 d . . . . .
H104 H 0.783376 1.082517 0.012039 0.064 Uiso 1 1 calc R U . . .
C105 C 0.7269(3) 0.9647(3) 0.0699(3) 0.0486(11) Uani 1 1 d . . . . .
H105 H 0.664474 0.972565 0.058906 0.058 Uiso 1 1 calc R U . . .
H200 H 0.014(9) 0.4188(19) 0.319(5) 0.27(7) Uiso 1 1 d D . . . .
P3 P 0.05886(8) 0.16986(7) 0.38851(6) 0.0404(2) Uani 1 1 d D . . . .
Si3 Si 0.32100(9) 0.23595(6) 0.11662(6) 0.0366(3) Uani 1 1 d . . . . .
Ir1 Ir 0.03165(6) 0.30812(15) 0.34556(9) 0.0321(2) Uani 0.721(9) 1 d D . P B 1
Ge1 Ge 0.12877(14) 0.37013(18) 0.24492(13) 0.0274(4) Uani 0.721(9) 1 d . . P B
1
Ir2 Ir 0.03541(14) 0.32331(14) 0.35487(12) 0.0115(4) Uani 0.279(9) 1 d D . P B
2
Ge2 Ge 0.1411(6) 0.3631(5) 0.2504(4) 0.0536(15) Uani 0.279(9) 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C25 1.822(5) . ?
P1 C26 1.823(6) . ?
P1 C27 1.829(4) . ?
P1 Ir1 2.2558(13) . ?
P1 Ir2 2.308(2) . ?
Si1 C13 1.865(4) . ?
Si1 C14 1.866(5) . ?
Si1 C15 1.870(4) . ?
Si1 C7 1.896(3) . ?
C1 C6 1.400(4) . ?
C1 C2 1.412(4) . ?
C1 Ge1 1.902(4) . ?
C1 Ge2 1.976(8) . ?
P2 C29 1.816(4) . ?
P2 C28 1.822(4) . ?
P2 C30 1.823(4) . ?
P2 Ir2 2.088(3) . ?
P2 Ir1 2.411(3) . ?
Si2 C16 1.855(4) . ?
Si2 C17 1.866(4) . ?
Si2 C18 1.879(4) . ?
Si2 C7 1.905(3) . ?
C2 C3 1.393(5) . ?
C2 C8 1.512(4) . ?
C3 C4 1.395(5) . ?
C3 H3 0.9500 . ?
Si4 C24 1.845(5) . ?
Si4 C23 1.857(5) . ?
Si4 C22 1.871(6) . ?
Si4 C8 1.902(4) . ?
F4 C40 1.338(5) . ?
C4 C5 1.394(5) . ?
C4 C9 1.541(5) . ?
F5 C40 1.330(4) . ?
C5 C6 1.399(5) . ?
C5 H5 0.9500 . ?
F6 C40 1.334(5) . ?
C6 C7 1.513(4) . ?
F7 C56 1.326(5) . ?
C7 H7 1.0000 . ?
F8 C56 1.329(5) . ?
C8 Si3 1.898(4) . ?
C8 H8 1.0000 . ?
F9 C56 1.315(5) . ?
C9 C10 1.527(6) . ?
C9 C11 1.531(6) . ?
C9 C12 1.537(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F13 C49 1.331(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F14 C49 1.344(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F15 C49 1.323(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F19 C64 1.336(5) . ?
C19 Si3 1.856(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F20 C64 1.328(4) . ?
C20 Si3 1.863(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F21 C64 1.336(4) . ?
C21 Si3 1.863(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
B1 C34 1.635(5) . ?
B1 C42 1.640(5) . ?
B1 C58 1.642(5) . ?
B1 C50 1.643(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 P3 1.817(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 P3 1.815(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 P3 1.823(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.396(4) . ?
C34 C39 1.406(4) . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(5) . ?
C36 C41 1.489(5) . ?
C37 C38 1.393(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(5) . ?
C38 C40 1.493(5) . ?
C39 H39 0.9500 . ?
C41 F5B 1.265(12) . ?
C41 F6B 1.300(13) . ?
C41 F3B 1.311(4) . ?
C41 F2B 1.315(5) . ?
C41 F1B 1.382(5) . ?
C41 F4B 1.410(12) . ?
C42 C43 1.400(4) . ?
C42 C47 1.403(5) . ?
C43 C44 1.397(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(5) . ?
C44 C49 1.497(5) . ?
C45 C46 1.381(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(5) . ?
C46 C48 1.498(5) . ?
C47 H47 0.9500 . ?
C48 F6D 1.295(14) . ?
C48 F3D 1.299(5) . ?
C48 F4D 1.317(11) . ?
C48 F1D 1.339(6) . ?
C48 F2D 1.351(5) . ?
C48 F5D 1.419(12) . ?
C50 C51 1.396(5) . ?
C50 C55 1.403(4) . ?
C51 C52 1.402(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(5) . ?
C52 C56 1.499(5) . ?
C53 C54 1.386(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(5) . ?
C54 C57 1.493(5) . ?
C55 H55 0.9500 . ?
C57 F4C 1.257(13) . ?
C57 F1C 1.293(5) . ?
C57 F3C 1.323(5) . ?
C57 F6C 1.323(13) . ?
C57 F5C 1.354(12) . ?
C57 F2C 1.370(5) . ?
F100 C100 1.322(6) . ?
F102 C102 1.302(17) . ?
C58 C59 1.403(5) . ?
C58 C63 1.404(4) . ?
C59 C60 1.393(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(5) . ?
C60 C65 1.499(5) . ?
C61 C62 1.389(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(5) . ?
C62 C64 1.500(5) . ?
C63 H63 0.9500 . ?
C65 F1A 1.305(5) . ?
C65 F3A 1.305(5) . ?
C65 F4A 1.313(12) . ?
C65 F6A 1.314(12) . ?
C65 F2A 1.332(5) . ?
C65 F5A 1.348(13) . ?
C100 C105 1.350(7) . ?
C100 C101 1.379(7) . ?
C100 H100 0.9500 . ?
F101 C101 1.340(5) . ?
C101 C102 1.370(8) . ?
C102 C103 1.373(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.387(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.388(7) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
P3 Ir1 2.254(2) . ?
P3 Ir2 2.465(2) . ?
Ir1 Ge1 2.171(3) . ?
Ir1 H200 1.78(2) . ?
Ir2 Ge2 2.235(8) . ?
Ir2 H200 1.59(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 P1 C26 102.4(3) . . ?
C25 P1 C27 101.5(2) . . ?
C26 P1 C27 101.2(3) . . ?
C25 P1 Ir1 112.4(2) . . ?
C26 P1 Ir1 117.1(2) . . ?
C27 P1 Ir1 119.75(16) . . ?
C25 P1 Ir2 120.3(2) . . ?
C26 P1 Ir2 109.5(2) . . ?
C27 P1 Ir2 119.16(16) . . ?
C13 Si1 C14 110.1(2) . . ?
C13 Si1 C15 107.6(2) . . ?
C14 Si1 C15 109.5(3) . . ?
C13 Si1 C7 107.59(17) . . ?
C14 Si1 C7 112.9(2) . . ?
C15 Si1 C7 109.03(17) . . ?
C6 C1 C2 121.7(3) . . ?
C6 C1 Ge1 119.5(2) . . ?
C2 C1 Ge1 118.7(3) . . ?
C6 C1 Ge2 121.0(3) . . ?
C2 C1 Ge2 117.2(3) . . ?
C29 P2 C28 101.3(2) . . ?
C29 P2 C30 102.8(2) . . ?
C28 P2 C30 101.2(2) . . ?
C29 P2 Ir2 120.33(15) . . ?
C28 P2 Ir2 110.39(18) . . ?
C30 P2 Ir2 118.02(18) . . ?
C29 P2 Ir1 118.95(14) . . ?
C28 P2 Ir1 114.56(17) . . ?
C30 P2 Ir1 115.54(17) . . ?
C16 Si2 C17 108.5(2) . . ?
C16 Si2 C18 109.0(2) . . ?
C17 Si2 C18 109.59(19) . . ?
C16 Si2 C7 113.34(18) . . ?
C17 Si2 C7 110.58(16) . . ?
C18 Si2 C7 105.76(17) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C8 120.7(3) . . ?
C1 C2 C8 121.5(3) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C24 Si4 C23 110.7(3) . . ?
C24 Si4 C22 108.9(3) . . ?
C23 Si4 C22 106.5(3) . . ?
C24 Si4 C8 113.1(2) . . ?
C23 Si4 C8 109.4(2) . . ?
C22 Si4 C8 108.1(2) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C9 122.3(3) . . ?
C3 C4 C9 119.3(3) . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C7 120.4(3) . . ?
C1 C6 C7 121.6(3) . . ?
C6 C7 Si1 112.7(2) . . ?
C6 C7 Si2 110.2(2) . . ?
Si1 C7 Si2 121.68(17) . . ?
C6 C7 H7 103.2 . . ?
Si1 C7 H7 103.2 . . ?
Si2 C7 H7 103.2 . . ?
C2 C8 Si3 111.1(2) . . ?
C2 C8 Si4 112.0(3) . . ?
Si3 C8 Si4 120.72(18) . . ?
C2 C8 H8 103.6 . . ?
Si3 C8 H8 103.6 . . ?
Si4 C8 H8 103.6 . . ?
C10 C9 C11 108.8(4) . . ?
C10 C9 C12 109.7(3) . . ?
C11 C9 C12 108.1(4) . . ?
C10 C9 C4 108.7(3) . . ?
C11 C9 C4 112.3(3) . . ?
C12 C9 C4 109.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C34 B1 C42 103.7(2) . . ?
C34 B1 C58 113.7(3) . . ?
C42 B1 C58 111.8(3) . . ?
C34 B1 C50 110.5(3) . . ?
C42 B1 C50 113.0(3) . . ?
C58 B1 C50 104.3(2) . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 115.9(3) . . ?
C35 C34 B1 124.3(3) . . ?
C39 C34 B1 119.7(3) . . ?
C36 C35 C34 122.1(3) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 C41 119.2(3) . . ?
C35 C36 C41 119.8(3) . . ?
C36 C37 C38 118.2(3) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 C40 119.5(3) . . ?
C37 C38 C40 119.8(3) . . ?
C38 C39 C34 122.2(3) . . ?
C38 C39 H39 118.9 . . ?
C34 C39 H39 118.9 . . ?
F5 C40 F6 105.4(3) . . ?
F5 C40 F4 105.8(3) . . ?
F6 C40 F4 107.2(3) . . ?
F5 C40 C38 113.6(3) . . ?
F6 C40 C38 111.7(3) . . ?
F4 C40 C38 112.7(3) . . ?
F5B C41 F6B 115.5(17) . . ?
F3B C41 F2B 109.4(4) . . ?
F3B C41 F1B 104.2(3) . . ?
F2B C41 F1B 103.0(4) . . ?
F5B C41 F4B 105.9(13) . . ?
F6B C41 F4B 100.3(15) . . ?
F5B C41 C36 112.3(8) . . ?
F6B C41 C36 115.3(19) . . ?
F3B C41 C36 114.1(3) . . ?
F2B C41 C36 112.9(4) . . ?
F1B C41 C36 112.3(3) . . ?
F4B C41 C36 105.8(8) . . ?
C43 C42 C47 115.8(3) . . ?
C43 C42 B1 123.4(3) . . ?
C47 C42 B1 120.5(3) . . ?
C44 C43 C42 121.9(3) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 C49 120.9(3) . . ?
C43 C44 C49 118.0(3) . . ?
C44 C45 C46 118.3(3) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C45 C46 C47 121.0(3) . . ?
C45 C46 C48 120.3(3) . . ?
C47 C46 C48 118.7(3) . . ?
C46 C47 C42 122.0(3) . . ?
C46 C47 H47 119.0 . . ?
C42 C47 H47 119.0 . . ?
F6D C48 F4D 115.7(16) . . ?
F3D C48 F1D 106.3(5) . . ?
F3D C48 F2D 108.5(4) . . ?
F1D C48 F2D 102.8(4) . . ?
F6D C48 F5D 99.4(16) . . ?
F4D C48 F5D 96.4(11) . . ?
F6D C48 C46 121.5(16) . . ?
F3D C48 C46 113.8(3) . . ?
F4D C48 C46 113.0(10) . . ?
F1D C48 C46 111.8(4) . . ?
F2D C48 C46 112.9(4) . . ?
F5D C48 C46 105.5(10) . . ?
F15 C49 F13 106.6(4) . . ?
F15 C49 F14 105.8(4) . . ?
F13 C49 F14 106.4(4) . . ?
F15 C49 C44 112.7(3) . . ?
F13 C49 C44 112.5(4) . . ?
F14 C49 C44 112.3(4) . . ?
C51 C50 C55 116.1(3) . . ?
C51 C50 B1 122.4(3) . . ?
C55 C50 B1 121.3(3) . . ?
C50 C51 C52 122.1(3) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 C56 120.4(3) . . ?
C51 C52 C56 119.1(3) . . ?
C52 C53 C54 118.2(3) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
C53 C54 C55 121.4(3) . . ?
C53 C54 C57 118.3(3) . . ?
C55 C54 C57 120.4(3) . . ?
C54 C55 C50 121.7(3) . . ?
C54 C55 H55 119.1 . . ?
C50 C55 H55 119.1 . . ?
F9 C56 F7 106.7(4) . . ?
F9 C56 F8 106.4(3) . . ?
F7 C56 F8 105.0(3) . . ?
F9 C56 C52 112.0(3) . . ?
F7 C56 C52 113.2(3) . . ?
F8 C56 C52 113.1(3) . . ?
F1C C57 F3C 109.6(4) . . ?
F4C C57 F6C 109.1(13) . . ?
F4C C57 F5C 102.4(12) . . ?
F6C C57 F5C 108.0(15) . . ?
F1C C57 F2C 105.1(4) . . ?
F3C C57 F2C 99.3(4) . . ?
F4C C57 C54 120.9(10) . . ?
F1C C57 C54 114.3(4) . . ?
F3C C57 C54 114.8(3) . . ?
F6C C57 C54 109.1(12) . . ?
F5C C57 C54 106.6(11) . . ?
F2C C57 C54 112.3(3) . . ?
C59 C58 C63 115.6(3) . . ?
C59 C58 B1 122.2(3) . . ?
C63 C58 B1 121.9(3) . . ?
C60 C59 C58 122.4(3) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C61 C60 C59 120.9(3) . . ?
C61 C60 C65 120.0(3) . . ?
C59 C60 C65 119.1(3) . . ?
C60 C61 C62 117.8(3) . . ?
C60 C61 H61 121.1 . . ?
C62 C61 H61 121.1 . . ?
C61 C62 C63 121.2(3) . . ?
C61 C62 C64 119.5(3) . . ?
C63 C62 C64 119.2(3) . . ?
C62 C63 C58 122.1(3) . . ?
C62 C63 H63 119.0 . . ?
C58 C63 H63 119.0 . . ?
F20 C64 F21 108.6(3) . . ?
F20 C64 F19 105.2(3) . . ?
F21 C64 F19 104.4(3) . . ?
F20 C64 C62 112.9(3) . . ?
F21 C64 C62 112.0(3) . . ?
F19 C64 C62 113.1(3) . . ?
F1A C65 F3A 108.3(4) . . ?
F4A C65 F6A 103.9(13) . . ?
F1A C65 F2A 106.2(4) . . ?
F3A C65 F2A 105.0(4) . . ?
F4A C65 F5A 98.4(11) . . ?
F6A C65 F5A 108.9(14) . . ?
F1A C65 C60 111.8(3) . . ?
F3A C65 C60 113.8(3) . . ?
F4A C65 C60 115.2(10) . . ?
F6A C65 C60 119.7(10) . . ?
F2A C65 C60 111.3(3) . . ?
F5A C65 C60 108.6(8) . . ?
F100 C100 C105 120.8(4) . . ?
F100 C100 C101 118.0(4) . . ?
C105 C100 C101 121.1(5) . . ?
C105 C100 H100 119.4 . . ?
C101 C100 H100 119.4 . . ?
F101 C101 C102 120.7(5) . . ?
F101 C101 C100 118.9(5) . . ?
C102 C101 C100 120.4(5) . . ?
F102 C102 C101 114.0(9) . . ?
F102 C102 C103 126.6(9) . . ?
C101 C102 C103 119.4(5) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C102 C103 C104 119.9(5) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C103 C104 C105 120.2(5) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C100 C105 C104 119.0(5) . . ?
C100 C105 H105 120.5 . . ?
C104 C105 H105 120.5 . . ?
C32 P3 C31 102.2(3) . . ?
C32 P3 C33 100.9(2) . . ?
C31 P3 C33 101.4(3) . . ?
C32 P3 Ir1 121.51(19) . . ?
C31 P3 Ir1 114.74(18) . . ?
C33 P3 Ir1 113.3(2) . . ?
C32 P3 Ir2 115.47(18) . . ?
C31 P3 Ir2 114.55(19) . . ?
C33 P3 Ir2 119.7(2) . . ?
C19 Si3 C20 109.9(3) . . ?
C19 Si3 C21 109.0(3) . . ?
C20 Si3 C21 108.8(2) . . ?
C19 Si3 C8 106.68(19) . . ?
C20 Si3 C8 108.8(2) . . ?
C21 Si3 C8 113.6(2) . . ?
Ge1 Ir1 P3 112.98(13) . . ?
Ge1 Ir1 P1 126.94(6) . . ?
P3 Ir1 P1 104.29(8) . . ?
Ge1 Ir1 P2 110.41(12) . . ?
P3 Ir1 P2 96.91(6) . . ?
P1 Ir1 P2 100.70(10) . . ?
Ge1 Ir1 H200 70(4) . . ?
P3 Ir1 H200 174.2(9) . . ?
P1 Ir1 H200 77(4) . . ?
P2 Ir1 H200 77.3(9) . . ?
C1 Ge1 Ir1 169.01(13) . . ?
P2 Ir2 Ge2 117.20(19) . . ?
P2 Ir2 P1 109.62(10) . . ?
Ge2 Ir2 P1 126.58(19) . . ?
P2 Ir2 P3 99.84(8) . . ?
Ge2 Ir2 P3 99.4(3) . . ?
P1 Ir2 P3 96.43(10) . . ?
P2 Ir2 H200 92.0(10) . . ?
Ge2 Ir2 H200 75(5) . . ?
P1 Ir2 H200 79(5) . . ?
P3 Ir2 H200 168.2(9) . . ?
C1 Ge2 Ir2 156.6(5) . . ?

_refine_diff_density_max         2.160
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_MA220_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2208293'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C33 H78 Br Ir P3 Si4 Sn'
_chemical_formula_sum            'C65 H90 B Br F24 Ir P3 Si4 Sn'
_chemical_formula_weight         1934.28

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   25.6267(5)
_cell_length_b                   33.9714(6)
_cell_length_c                   19.4414(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16925.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9796
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      26.08

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             7712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    2.539
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            198543
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19329
_reflns_number_gt                13860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+72.7039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19329
_refine_ls_number_parameters     991
_refine_ls_number_restraints     894
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.012
_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
Sn1 Sn 0.46680(2) 0.27781(2) 2.33040(2) 0.01547(7) Uani 1 1 d . . . . .
Br1 Br 0.40977(3) 0.26713(2) 2.22526(3) 0.04010(15) Uani 1 1 d . . . . .
P1 P 0.46897(5) 0.38119(3) 2.27280(6) 0.0186(2) Uani 1 1 d . . . . .
Si1 Si 0.58131(6) 0.21414(5) 2.18923(8) 0.0368(4) Uani 1 1 d . . . . .
F1 F 0.76354(13) 0.53710(12) 0.77007(18) 0.0590(9) Uani 1 1 d . . . . .
P2 P 0.54988(5) 0.38838(4) 2.41870(7) 0.0230(3) Uani 1 1 d . . . . .
Si2 Si 0.63534(5) 0.25078(4) 2.32926(8) 0.0253(3) Uani 1 1 d . . . . .
F2 F 0.72712(15) 0.58843(9) 0.72682(16) 0.0487(7) Uani 1 1 d . . . . .
C2 C 0.46031(17) 0.19299(12) 2.3863(2) 0.0169(9) Uani 1 1 d . . . . .
P3 P 0.41579(5) 0.36324(4) 2.43505(6) 0.0229(3) Uani 1 1 d . . . . .
Si3 Si 0.40347(5) 0.21203(4) 2.50611(7) 0.0228(3) Uani 1 1 d . . . . .
F3 F 0.68708(13) 0.55468(10) 0.80319(15) 0.0436(7) Uani 1 1 d . . . . .
C3 C 0.48032(17) 0.15627(13) 2.4032(3) 0.0234(10) Uani 1 1 d . . . . .
H3 H 0.459473 0.138765 2.429597 0.028 Uiso 1 1 calc R U . . .
Si4 Si 0.35354(5) 0.17169(4) 2.36724(7) 0.0270(3) Uani 1 1 d . . . . .
C4 C 0.5302(2) 0.14409(13) 2.3826(3) 0.0277(11) Uani 1 1 d . . . . .
C5 C 0.55974(18) 0.17007(13) 2.3426(3) 0.0241(10) Uani 1 1 d . . . . .
H5 H 0.593210 0.162076 2.326857 0.029 Uiso 1 1 calc R U . . .
C6 C 0.54130(17) 0.20742(13) 2.3250(2) 0.0174(9) Uani 1 1 d . . . . .
C7 C 0.57472(17) 0.23403(13) 2.2805(2) 0.0207(10) Uani 1 1 d . . . . .
H7 H 0.553451 0.258517 2.275231 0.025 Uiso 1 1 calc R U . . .
C8 C 0.40570(17) 0.20391(13) 2.4091(2) 0.0178(9) Uani 1 1 d . . . . .
H8 H 0.399793 0.230658 2.389052 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5511(2) 0.10395(16) 2.4056(4) 0.0469(17) Uani 1 1 d . . . . .
C10 C 0.5131(3) 0.07203(16) 2.3810(5) 0.073(3) Uani 1 1 d . . . . .
H10A H 0.509045 0.073829 2.330973 0.109 Uiso 1 1 calc R U . . .
H10B H 0.479165 0.075855 2.403167 0.109 Uiso 1 1 calc R U . . .
H10C H 0.526900 0.046031 2.393122 0.109 Uiso 1 1 calc R U . . .
Ir1 Ir 0.49000(2) 0.34564(2) 2.37249(2) 0.01489(5) Uani 1 1 d . . . . .
C11 C 0.6055(2) 0.09506(17) 2.3767(5) 0.069(2) Uani 1 1 d . . . . .
H11A H 0.604087 0.095077 2.326308 0.103 Uiso 1 1 calc R U . . .
H11B H 0.617035 0.069169 2.392905 0.103 Uiso 1 1 calc R U . . .
H11C H 0.630104 0.115233 2.392334 0.103 Uiso 1 1 calc R U . . .
C12 C 0.5556(3) 0.1041(2) 2.4843(4) 0.074(2) Uani 1 1 d . . . . .
H12A H 0.567519 0.078178 2.500098 0.110 Uiso 1 1 calc R U . . .
H12B H 0.521406 0.109845 2.504492 0.110 Uiso 1 1 calc R U . . .
H12C H 0.580710 0.124215 2.498606 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6366(3) 0.1790(2) 2.1773(3) 0.0580(14) Uani 1 1 d . . . . .
H13A H 0.635300 0.167957 2.130736 0.087 Uiso 1 1 calc R U . . .
H13B H 0.633781 0.157662 2.211037 0.087 Uiso 1 1 calc R U . . .
H13C H 0.669745 0.192882 2.183816 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5905(3) 0.2573(3) 2.1308(3) 0.077(3) Uani 1 1 d . . . . .
H14A H 0.593891 0.248090 2.083263 0.115 Uiso 1 1 calc R U . . .
H14B H 0.622107 0.271635 2.144090 0.115 Uiso 1 1 calc R U . . .
H14C H 0.560233 0.274845 2.134467 0.115 Uiso 1 1 calc R U . . .
C15 C 0.5201(2) 0.18792(18) 2.1667(3) 0.0436(15) Uani 1 1 d . . . . .
H15A H 0.518602 0.183989 2.116787 0.065 Uiso 1 1 calc R U . . .
H15B H 0.490092 0.203619 2.181494 0.065 Uiso 1 1 calc R U . . .
H15C H 0.519428 0.162309 2.189859 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6886(2) 0.21358(15) 2.3320(3) 0.0385(14) Uani 1 1 d . . . . .
H16A H 0.674369 0.188237 2.347154 0.058 Uiso 1 1 calc R U . . .
H16B H 0.715616 0.222226 2.364252 0.058 Uiso 1 1 calc R U . . .
H16C H 0.703739 0.210674 2.286000 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6599(2) 0.29683(16) 2.2879(3) 0.0420(15) Uani 1 1 d . . . . .
H17A H 0.675459 0.290446 2.243175 0.063 Uiso 1 1 calc R U . . .
H17B H 0.686361 0.308999 2.317462 0.063 Uiso 1 1 calc R U . . .
H17C H 0.630880 0.315207 2.281268 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6160(3) 0.2601(2) 2.4208(3) 0.0580(14) Uani 1 1 d . . . . .
H18A H 0.585995 0.277886 2.421923 0.087 Uiso 1 1 calc R U . . .
H18B H 0.645330 0.272047 2.445474 0.087 Uiso 1 1 calc R U . . .
H18C H 0.606695 0.235069 2.442751 0.087 Uiso 1 1 calc R U . . .
F19 F 0.9120(2) 0.43704(11) 0.6544(2) 0.0775(14) Uani 1 1 d . . . . .
C19 C 0.4097(2) 0.16590(15) 2.5570(3) 0.0367(13) Uani 1 1 d . . . . .
H19A H 0.380092 0.148584 2.546985 0.055 Uiso 1 1 calc R U . . .
H19B H 0.410053 0.172278 2.606163 0.055 Uiso 1 1 calc R U . . .
H19C H 0.442294 0.152545 2.544675 0.055 Uiso 1 1 calc R U . . .
F20 F 0.94605(13) 0.49326(11) 0.67458(17) 0.0514(9) Uani 1 1 d . . . . .
C20 C 0.4605(3) 0.24336(17) 2.5279(3) 0.0429(15) Uani 1 1 d . . . . .
H20A H 0.492724 0.228261 2.521395 0.064 Uiso 1 1 calc R U . . .
H20B H 0.457970 0.251808 2.576023 0.064 Uiso 1 1 calc R U . . .
H20C H 0.460961 0.266533 2.497931 0.064 Uiso 1 1 calc R U . . .
F21 F 0.86954(12) 0.47976(12) 0.71062(15) 0.0520(10) Uani 1 1 d . . . . .
C21 C 0.3418(2) 0.23676(17) 2.5309(3) 0.0421(15) Uani 1 1 d . . . . .
H21A H 0.337535 0.260878 2.503823 0.063 Uiso 1 1 calc R U . . .
H21B H 0.342834 0.243399 2.579943 0.063 Uiso 1 1 calc R U . . .
H21C H 0.312310 0.219068 2.522069 0.063 Uiso 1 1 calc R U . . .
F22 F 0.91128(12) 0.57386(8) 0.41373(17) 0.0416(7) Uani 1 1 d . . . . .
C22 C 0.3755(2) 0.15734(18) 2.2799(3) 0.0444(15) Uani 1 1 d . . . . .
H22A H 0.347617 0.142675 2.256743 0.067 Uiso 1 1 calc R U . . .
H22B H 0.406628 0.140742 2.283461 0.067 Uiso 1 1 calc R U . . .
H22C H 0.383768 0.181036 2.253286 0.067 Uiso 1 1 calc R U . . .
F23 F 0.91575(11) 0.51799(9) 0.36387(14) 0.0352(7) Uani 1 1 d . . . . .
C1 C 0.49175(17) 0.21889(12) 2.3485(2) 0.0148(8) Uani 1 1 d . . . . .
B1 B 0.73924(19) 0.49652(14) 0.5050(3) 0.0155(10) Uani 1 1 d . . . . .
C23 C 0.2926(2) 0.2009(2) 2.3605(4) 0.060(2) Uani 1 1 d . . . . .
H23A H 0.300096 0.226135 2.338247 0.090 Uiso 1 1 calc R U . . .
H23B H 0.278505 0.205630 2.406673 0.090 Uiso 1 1 calc R U . . .
H23C H 0.266914 0.186334 2.333150 0.090 Uiso 1 1 calc R U . . .
F24 F 0.97359(10) 0.53426(9) 0.43800(15) 0.0353(7) Uani 1 1 d . . . . .
C24 C 0.3387(3) 0.12530(19) 2.4150(3) 0.0554(18) Uani 1 1 d . . . . .
H24A H 0.311951 0.110394 2.390166 0.083 Uiso 1 1 calc R U . . .
H24B H 0.325984 0.131774 2.461145 0.083 Uiso 1 1 calc R U . . .
H24C H 0.370509 0.109385 2.418710 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5060(2) 0.36658(15) 2.1975(2) 0.0279(11) Uani 1 1 d . . . . .
H25A H 0.495646 0.382824 2.158122 0.042 Uiso 1 1 calc R U . . .
H25B H 0.499148 0.338825 2.187171 0.042 Uiso 1 1 calc R U . . .
H25C H 0.543375 0.370208 2.206410 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4775(2) 0.43458(14) 2.2752(2) 0.0277(11) Uani 1 1 d . . . . .
H26A H 0.467046 0.445871 2.230898 0.042 Uiso 1 1 calc R U . . .
H26B H 0.514268 0.440786 2.284025 0.042 Uiso 1 1 calc R U . . .
H26C H 0.455869 0.445711 2.311884 0.042 Uiso 1 1 calc R U . . .
C27 C 0.40206(18) 0.37783(14) 2.2427(2) 0.0251(11) Uani 1 1 d . . . . .
H27A H 0.398682 0.391804 2.198854 0.038 Uiso 1 1 calc R U . . .
H27B H 0.378707 0.389771 2.276765 0.038 Uiso 1 1 calc R U . . .
H27C H 0.392666 0.350109 2.236338 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5849(2) 0.36815(16) 2.4916(3) 0.0416(15) Uani 1 1 d . . . . .
H28A H 0.601765 0.343448 2.478037 0.062 Uiso 1 1 calc R U . . .
H28B H 0.560380 0.363094 2.529238 0.062 Uiso 1 1 calc R U . . .
H28C H 0.611458 0.386970 2.506831 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6031(2) 0.40190(16) 2.3615(3) 0.0371(13) Uani 1 1 d . . . . .
H29A H 0.622394 0.378203 2.348024 0.056 Uiso 1 1 calc R U . . .
H29B H 0.626696 0.420104 2.385212 0.056 Uiso 1 1 calc R U . . .
H29C H 0.588959 0.414692 2.320312 0.056 Uiso 1 1 calc R U . . .
C30 C 0.5292(2) 0.43598(14) 2.4521(3) 0.0281(11) Uani 1 1 d . . . . .
H30A H 0.511073 0.450657 2.415880 0.042 Uiso 1 1 calc R U . . .
H30B H 0.559858 0.450899 2.467266 0.042 Uiso 1 1 calc R U . . .
H30C H 0.505589 0.432011 2.491127 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3570(2) 0.33624(16) 2.4131(3) 0.0391(14) Uani 1 1 d . . . . .
H31A H 0.348902 0.340221 2.364360 0.059 Uiso 1 1 calc R U . . .
H31B H 0.327902 0.345795 2.441268 0.059 Uiso 1 1 calc R U . . .
H31C H 0.362434 0.308137 2.421933 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4212(3) 0.35362(18) 2.5266(3) 0.0479(17) Uani 1 1 d . . . . .
H32A H 0.429537 0.325783 2.533988 0.072 Uiso 1 1 calc R U . . .
H32B H 0.388043 0.359896 2.549193 0.072 Uiso 1 1 calc R U . . .
H32C H 0.448994 0.370001 2.546156 0.072 Uiso 1 1 calc R U . . .
C33 C 0.3919(2) 0.41359(14) 2.4336(3) 0.0275(11) Uani 1 1 d . . . . .
H33A H 0.383354 0.421066 2.386220 0.041 Uiso 1 1 calc R U . . .
H33B H 0.418816 0.431274 2.451587 0.041 Uiso 1 1 calc R U . . .
H33C H 0.360483 0.415597 2.462218 0.041 Uiso 1 1 calc R U . . .
C34 C 0.73599(16) 0.45311(13) 0.4665(2) 0.0175(9) Uani 1 1 d . . . . .
C35 C 0.73959(16) 0.44974(13) 0.3949(2) 0.0193(9) Uani 1 1 d . . . . .
H35 H 0.738395 0.472922 0.367665 0.023 Uiso 1 1 calc R U . . .
C36 C 0.74489(17) 0.41334(14) 0.3625(2) 0.0225(10) Uani 1 1 d D U . . .
C37 C 0.74707(18) 0.37883(14) 0.4006(3) 0.0268(11) Uani 1 1 d . . . . .
H37 H 0.750627 0.353967 0.378770 0.032 Uiso 1 1 calc R U . . .
C38 C 0.74387(19) 0.38184(14) 0.4722(3) 0.0272(11) Uani 1 1 d D U . . .
C39 C 0.73839(18) 0.41824(13) 0.5042(2) 0.0233(10) Uani 1 1 d . . . . .
H39 H 0.736230 0.419369 0.552969 0.028 Uiso 1 1 calc R U . . .
C40 C 0.74860(19) 0.34454(14) 0.5143(3) 0.0349(11) Uani 1 1 d D U . . .
F1B F 0.7884(5) 0.3218(5) 0.5005(11) 0.090(6) Uani 0.491(3) 1 d D U P A 1
F2B F 0.7058(3) 0.3219(3) 0.5127(4) 0.0514(9) Uani 0.491(3) 1 d D U P A 1
F3B F 0.7551(3) 0.3508(2) 0.5845(3) 0.048(2) Uani 0.491(3) 1 d D U P A 1
F4B F 0.7312(3) 0.3487(3) 0.5743(3) 0.0436(7) Uani 0.509(3) 1 d D U P A 2
F5B F 0.7985(4) 0.3334(4) 0.5128(10) 0.060(3) Uani 0.509(3) 1 d D U P A 2
F6B F 0.7248(3) 0.31497(18) 0.4810(4) 0.052(2) Uani 0.509(3) 1 d D U P A 2
C41 C 0.74878(19) 0.41110(14) 0.2862(3) 0.0301(11) Uani 1 1 d D U . . .
F1A F 0.7529(4) 0.37475(18) 0.2627(3) 0.0487(7) Uani 0.491(3) 1 d D U P A 1
F2A F 0.7910(3) 0.4290(2) 0.2645(3) 0.0487(7) Uani 0.491(3) 1 d D U P A 1
F3A F 0.7102(3) 0.4271(2) 0.2563(3) 0.0436(7) Uani 0.491(3) 1 d D U P A 1
F4A F 0.7521(3) 0.44578(18) 0.2528(3) 0.0487(7) Uani 0.509(3) 1 d D U P A 2
F5A F 0.7047(3) 0.3979(3) 0.2570(3) 0.070(3) Uani 0.509(3) 1 d D U P A 2
F6A F 0.7842(3) 0.3880(3) 0.2625(4) 0.0590(9) Uani 0.509(3) 1 d D U P A 2
C42 C 0.71465(16) 0.53089(12) 0.4564(2) 0.0149(9) Uani 1 1 d . . . . .
C43 C 0.73574(17) 0.56872(13) 0.4491(2) 0.0178(9) Uani 1 1 d . . . . .
H43 H 0.766945 0.575090 0.473053 0.021 Uiso 1 1 calc R U . . .
C44 C 0.71235(17) 0.59734(13) 0.4079(2) 0.0180(9) Uani 1 1 d D U . . .
C45 C 0.66595(17) 0.58952(14) 0.3732(2) 0.0214(9) Uani 1 1 d . . . . .
H45 H 0.650259 0.608862 0.344602 0.026 Uiso 1 1 calc R U . . .
C46 C 0.64324(17) 0.55278(13) 0.3815(2) 0.0194(9) Uani 1 1 d D U . . .
C47 C 0.66715(17) 0.52427(13) 0.4219(2) 0.0181(9) Uani 1 1 d . . . . .
H47 H 0.650792 0.499307 0.426461 0.022 Uiso 1 1 calc R U . . .
C48 C 0.73809(18) 0.63646(14) 0.4005(2) 0.0244(10) Uani 1 1 d D U . . .
F1D F 0.7482(7) 0.6521(5) 0.4627(6) 0.050(4) Uani 0.491(3) 1 d D U P A 1
F2D F 0.7078(6) 0.6638(4) 0.3714(7) 0.078(5) Uani 0.491(3) 1 d D U P A 1
F3D F 0.7833(5) 0.6365(7) 0.3699(9) 0.064(5) Uani 0.491(3) 1 d D U P A 1
F4D F 0.7228(6) 0.6556(4) 0.3448(5) 0.059(4) Uani 0.509(3) 1 d D U P A 2
F5D F 0.7899(4) 0.6328(6) 0.3917(8) 0.040(3) Uani 0.509(3) 1 d D U P A 2
F6D F 0.7324(6) 0.6591(5) 0.4539(6) 0.047(4) Uani 0.509(3) 1 d D U P A 2
C49 C 0.59101(19) 0.54517(14) 0.3488(2) 0.0306(11) Uani 1 1 d D U . . .
F1E F 0.5749(11) 0.5081(3) 0.3486(15) 0.027(3) Uani 0.491(3) 1 d D U P A 1
F2E F 0.5948(6) 0.5561(5) 0.2810(5) 0.039(3) Uani 0.491(3) 1 d D U P A 1
F3E F 0.5523(3) 0.56740(18) 0.3731(4) 0.0416(7) Uani 0.491(3) 1 d D U P A 1
F4E F 0.5805(7) 0.5639(6) 0.2924(6) 0.061(4) Uani 0.509(3) 1 d D U P A 2
F5E F 0.5518(3) 0.5550(3) 0.3963(4) 0.0590(9) Uani 0.509(3) 1 d D U P A 2
F6E F 0.5841(11) 0.5065(3) 0.3385(15) 0.028(3) Uani 0.509(3) 1 d D U P A 2
C50 C 0.80171(17) 0.50124(12) 0.5195(2) 0.0168(9) Uani 1 1 d . . . . .
C51 C 0.82525(17) 0.48786(13) 0.5798(2) 0.0183(9) Uani 1 1 d . . . . .
H51 H 0.803950 0.476506 0.614523 0.022 Uiso 1 1 calc R U . . .
C52 C 0.87868(17) 0.49051(13) 0.5910(2) 0.0187(9) Uani 1 1 d . . . . .
C53 C 0.91161(17) 0.50609(13) 0.5417(2) 0.0185(9) Uani 1 1 d . . . . .
H53 H 0.948077 0.508234 0.549623 0.022 Uiso 1 1 calc R U . . .
C54 C 0.88967(16) 0.51844(12) 0.4803(2) 0.0157(9) Uani 1 1 d . . . . .
C55 C 0.83597(17) 0.51587(12) 0.4693(2) 0.0161(9) Uani 1 1 d . . . . .
H55 H 0.822148 0.524298 0.426400 0.019 Uiso 1 1 calc R U . . .
C56 C 0.9014(2) 0.47525(16) 0.6576(3) 0.0303(12) Uani 1 1 d . . . . .
C57 C 0.92229(17) 0.53575(13) 0.4251(2) 0.0193(9) Uani 1 1 d . . . . .
C58 C 0.70627(16) 0.49833(12) 0.5772(2) 0.0163(9) Uani 1 1 d . . . . .
C59 C 0.65994(17) 0.47821(13) 0.5888(2) 0.0203(10) Uani 1 1 d . . . . .
H59 H 0.647155 0.461121 0.554031 0.024 Uiso 1 1 calc R U . . .
C60 C 0.63138(18) 0.48206(14) 0.6496(2) 0.0231(10) Uani 1 1 d D U . . .
C61 C 0.64909(18) 0.50605(13) 0.7025(2) 0.0209(10) Uani 1 1 d . . . . .
H61 H 0.630316 0.508316 0.744449 0.025 Uiso 1 1 calc R U . . .
C62 C 0.69511(17) 0.52656(13) 0.6919(2) 0.0194(10) Uani 1 1 d . . . . .
C63 C 0.72209(16) 0.52342(13) 0.6302(2) 0.0179(9) Uani 1 1 d . . . . .
H63 H 0.752536 0.538951 0.623801 0.021 Uiso 1 1 calc R U . . .
C64 C 0.71780(19) 0.55133(15) 0.7480(2) 0.0260(11) Uani 1 1 d . . . . .
C65 C 0.5799(2) 0.46159(15) 0.6556(2) 0.0361(12) Uani 1 1 d D U . . .
F1C F 0.5643(4) 0.4577(3) 0.7208(4) 0.0436(7) Uani 0.491(3) 1 d D U P A 1
F2C F 0.5750(3) 0.4290(2) 0.6214(3) 0.0366(18) Uani 0.491(3) 1 d D U P A 1
F3C F 0.5412(3) 0.4841(2) 0.6249(5) 0.061(3) Uani 0.491(3) 1 d D U P A 1
F4C F 0.5465(3) 0.4742(3) 0.6070(3) 0.0352(7) Uani 0.509(3) 1 d D U P A 2
F5C F 0.5536(3) 0.46905(19) 0.7125(4) 0.0320(17) Uani 0.509(3) 1 d D U P A 2
F6C F 0.5854(3) 0.4228(2) 0.6477(4) 0.0416(7) Uani 0.509(3) 1 d D U P A 2
H100 H 0.508(2) 0.3190(17) 2.432(3) 0.052(17) Uiso 1 1 d . . . . .
H101 H 0.542(2) 0.3290(15) 2.329(3) 0.041(15) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C1 2.130(4) . ?
Sn1 Ir1 2.5167(3) . ?
Sn1 Br1 2.5387(6) . ?
P1 C27 1.815(5) . ?
P1 C25 1.815(5) . ?
P1 C26 1.827(5) . ?
P1 Ir1 2.3463(11) . ?
Si1 C15 1.855(6) . ?
Si1 C13 1.868(6) . ?
Si1 C14 1.870(7) . ?
Si1 C7 1.907(5) . ?
F1 C64 1.338(6) . ?
P2 C28 1.812(5) . ?
P2 C29 1.820(5) . ?
P2 C30 1.821(5) . ?
P2 Ir1 2.2955(12) . ?
Si2 C16 1.860(5) . ?
Si2 C17 1.869(5) . ?
Si2 C18 1.873(6) . ?
Si2 C7 1.906(5) . ?
F2 C64 1.347(6) . ?
C2 C3 1.388(6) . ?
C2 C1 1.402(6) . ?
C2 C8 1.514(6) . ?
P3 C31 1.814(6) . ?
P3 C32 1.816(5) . ?
P3 C33 1.818(5) . ?
P3 Ir1 2.3351(12) . ?
Si3 C21 1.854(6) . ?
Si3 C20 1.858(6) . ?
Si3 C19 1.860(5) . ?
Si3 C8 1.907(5) . ?
F3 C64 1.336(5) . ?
C3 C4 1.402(7) . ?
C3 H3 0.9500 . ?
Si4 C22 1.854(6) . ?
Si4 C23 1.855(6) . ?
Si4 C24 1.868(6) . ?
Si4 C8 1.910(5) . ?
C4 C5 1.399(7) . ?
C4 C9 1.532(7) . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C6 C1 1.405(6) . ?
C6 C7 1.516(6) . ?
C7 H7 1.0000 . ?
C8 H8 1.0000 . ?
C9 C11 1.532(8) . ?
C9 C10 1.534(9) . ?
C9 C12 1.534(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Ir1 H100 1.54(6) . ?
Ir1 H101 1.67(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F19 C56 1.328(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F20 C56 1.339(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F21 C56 1.323(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
F22 C57 1.343(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F23 C57 1.345(5) . ?
B1 C42 1.628(6) . ?
B1 C50 1.633(6) . ?
B1 C58 1.639(6) . ?
B1 C34 1.656(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
F24 C57 1.339(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.394(6) . ?
C34 C35 1.400(6) . ?
C35 C36 1.395(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(7) . ?
C36 C41 1.488(7) . ?
C37 C38 1.398(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(7) . ?
C38 C40 1.513(7) . ?
C39 H39 0.9500 . ?
C40 F4B 1.256(8) . ?
C40 F1B 1.308(10) . ?
C40 F5B 1.335(9) . ?
C40 F2B 1.341(8) . ?
C40 F6B 1.342(7) . ?
C40 F3B 1.391(8) . ?
C41 F3A 1.269(7) . ?
C41 F6A 1.285(7) . ?
C41 F2A 1.311(7) . ?
C41 F1A 1.321(7) . ?
C41 F5A 1.341(7) . ?
C41 F4A 1.348(7) . ?
C42 C43 1.401(6) . ?
C42 C47 1.408(6) . ?
C43 C44 1.396(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(6) . ?
C44 C48 1.491(6) . ?
C45 C46 1.386(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(6) . ?
C46 C49 1.504(6) . ?
C47 H47 0.9500 . ?
C48 F6D 1.302(10) . ?
C48 F3D 1.303(11) . ?
C48 F4D 1.321(9) . ?
C48 F2D 1.335(9) . ?
C48 F5D 1.343(9) . ?
C48 F1D 1.346(10) . ?
C49 F4E 1.296(10) . ?
C49 F1E 1.326(11) . ?
C49 F3E 1.334(7) . ?
C49 F6E 1.340(10) . ?
C49 F2E 1.372(9) . ?
C49 F5E 1.405(8) . ?
C50 C51 1.395(6) . ?
C50 C55 1.403(6) . ?
C51 C52 1.389(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(6) . ?
C52 C56 1.512(6) . ?
C53 C54 1.384(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(6) . ?
C54 C57 1.482(6) . ?
C55 H55 0.9500 . ?
C58 C59 1.389(6) . ?
C58 C63 1.398(6) . ?
C59 C60 1.395(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.389(6) . ?
C60 C65 1.497(7) . ?
C61 C62 1.385(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(6) . ?
C62 C64 1.495(6) . ?
C63 H63 0.9500 . ?
C65 F2C 1.298(7) . ?
C65 F5C 1.319(7) . ?
C65 F1C 1.335(8) . ?
C65 F6C 1.336(8) . ?
C65 F4C 1.345(8) . ?
C65 F3C 1.387(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sn1 Ir1 137.36(11) . . ?
C1 Sn1 Br1 99.88(11) . . ?
Ir1 Sn1 Br1 121.909(17) . . ?
C27 P1 C25 102.6(2) . . ?
C27 P1 C26 100.6(2) . . ?
C25 P1 C26 103.2(2) . . ?
C27 P1 Ir1 116.79(16) . . ?
C25 P1 Ir1 113.93(17) . . ?
C26 P1 Ir1 117.54(16) . . ?
C15 Si1 C13 107.7(3) . . ?
C15 Si1 C14 109.8(3) . . ?
C13 Si1 C14 109.3(4) . . ?
C15 Si1 C7 108.4(2) . . ?
C13 Si1 C7 114.2(2) . . ?
C14 Si1 C7 107.4(3) . . ?
C28 P2 C29 101.7(3) . . ?
C28 P2 C30 101.6(2) . . ?
C29 P2 C30 102.2(2) . . ?
C28 P2 Ir1 113.40(19) . . ?
C29 P2 Ir1 114.94(18) . . ?
C30 P2 Ir1 120.44(17) . . ?
C16 Si2 C17 109.5(3) . . ?
C16 Si2 C18 106.3(3) . . ?
C17 Si2 C18 110.9(3) . . ?
C16 Si2 C7 114.1(2) . . ?
C17 Si2 C7 108.1(2) . . ?
C18 Si2 C7 107.9(3) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 C8 119.5(4) . . ?
C1 C2 C8 122.1(4) . . ?
C31 P3 C32 101.7(3) . . ?
C31 P3 C33 101.1(2) . . ?
C32 P3 C33 102.1(2) . . ?
C31 P3 Ir1 115.12(19) . . ?
C32 P3 Ir1 113.73(19) . . ?
C33 P3 Ir1 120.51(17) . . ?
C21 Si3 C20 110.6(3) . . ?
C21 Si3 C19 108.5(3) . . ?
C20 Si3 C19 107.1(3) . . ?
C21 Si3 C8 110.4(2) . . ?
C20 Si3 C8 106.6(2) . . ?
C19 Si3 C8 113.7(2) . . ?
C2 C3 C4 122.3(4) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C22 Si4 C23 109.4(3) . . ?
C22 Si4 C24 107.2(3) . . ?
C23 Si4 C24 108.4(4) . . ?
C22 Si4 C8 109.2(2) . . ?
C23 Si4 C8 108.2(3) . . ?
C24 Si4 C8 114.5(2) . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 C9 122.3(4) . . ?
C3 C4 C9 119.9(4) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C7 119.3(4) . . ?
C1 C6 C7 122.0(4) . . ?
C6 C7 Si2 110.8(3) . . ?
C6 C7 Si1 111.7(3) . . ?
Si2 C7 Si1 119.7(2) . . ?
C6 C7 H7 104.3 . . ?
Si2 C7 H7 104.3 . . ?
Si1 C7 H7 104.3 . . ?
C2 C8 Si3 110.6(3) . . ?
C2 C8 Si4 112.5(3) . . ?
Si3 C8 Si4 118.9(2) . . ?
C2 C8 H8 104.4 . . ?
Si3 C8 H8 104.4 . . ?
Si4 C8 H8 104.4 . . ?
C11 C9 C4 112.7(5) . . ?
C11 C9 C10 108.9(5) . . ?
C4 C9 C10 108.4(5) . . ?
C11 C9 C12 107.4(6) . . ?
C4 C9 C12 108.3(5) . . ?
C10 C9 C12 111.1(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 Ir1 P3 100.30(5) . . ?
P2 Ir1 P1 98.70(4) . . ?
P3 Ir1 P1 96.40(4) . . ?
P2 Ir1 Sn1 149.80(3) . . ?
P3 Ir1 Sn1 102.20(3) . . ?
P1 Ir1 Sn1 98.54(3) . . ?
P2 Ir1 H100 83(2) . . ?
P3 Ir1 H100 90(2) . . ?
P1 Ir1 H100 173(2) . . ?
Sn1 Ir1 H100 77(2) . . ?
P2 Ir1 H101 83.4(19) . . ?
P3 Ir1 H101 175.0(18) . . ?
P1 Ir1 H101 86.3(18) . . ?
Sn1 Ir1 H101 73.2(18) . . ?
H100 Ir1 H101 87(3) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C1 C6 121.1(4) . . ?
C2 C1 Sn1 120.3(3) . . ?
C6 C1 Sn1 118.6(3) . . ?
C42 B1 C50 114.1(4) . . ?
C42 B1 C58 105.7(3) . . ?
C50 B1 C58 110.7(4) . . ?
C42 B1 C34 110.9(3) . . ?
C50 B1 C34 102.4(3) . . ?
C58 B1 C34 113.2(4) . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 116.8(4) . . ?
C39 C34 B1 121.2(4) . . ?
C35 C34 B1 121.2(4) . . ?
C36 C35 C34 121.9(4) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 C41 119.1(4) . . ?
C35 C36 C41 120.2(4) . . ?
C36 C37 C38 117.9(4) . . ?
C36 C37 H37 121.1 . . ?
C38 C37 H37 121.1 . . ?
C39 C38 C37 121.1(5) . . ?
C39 C38 C40 120.7(5) . . ?
C37 C38 C40 118.2(4) . . ?
C38 C39 C34 121.6(4) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
F4B C40 F5B 113.1(10) . . ?
F1B C40 F2B 107.0(9) . . ?
F4B C40 F6B 111.8(6) . . ?
F5B C40 F6B 102.3(8) . . ?
F1B C40 F3B 101.5(10) . . ?
F2B C40 F3B 102.0(6) . . ?
F4B C40 C38 112.3(6) . . ?
F1B C40 C38 116.5(10) . . ?
F5B C40 C38 107.6(8) . . ?
F2B C40 C38 113.8(5) . . ?
F6B C40 C38 109.2(5) . . ?
F3B C40 C38 114.3(5) . . ?
F3A C41 F2A 107.2(6) . . ?
F3A C41 F1A 107.7(6) . . ?
F2A C41 F1A 104.9(6) . . ?
F6A C41 F5A 103.9(6) . . ?
F6A C41 F4A 108.4(6) . . ?
F5A C41 F4A 98.1(6) . . ?
F3A C41 C36 112.4(5) . . ?
F6A C41 C36 115.8(5) . . ?
F2A C41 C36 110.6(5) . . ?
F1A C41 C36 113.5(5) . . ?
F5A C41 C36 112.5(5) . . ?
F4A C41 C36 116.1(4) . . ?
C43 C42 C47 115.6(4) . . ?
C43 C42 B1 124.5(4) . . ?
C47 C42 B1 119.8(4) . . ?
C44 C43 C42 122.1(4) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 C48 120.1(4) . . ?
C43 C44 C48 119.1(4) . . ?
C46 C45 C44 118.3(4) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 C47 120.5(4) . . ?
C45 C46 C49 118.6(4) . . ?
C47 C46 C49 120.8(4) . . ?
C46 C47 C42 122.6(4) . . ?
C46 C47 H47 118.7 . . ?
C42 C47 H47 118.7 . . ?
F6D C48 F4D 109.3(9) . . ?
F3D C48 F2D 108.9(11) . . ?
F6D C48 F5D 105.4(10) . . ?
F4D C48 F5D 103.5(9) . . ?
F3D C48 F1D 103.8(11) . . ?
F2D C48 F1D 102.6(9) . . ?
F6D C48 C44 113.6(9) . . ?
F3D C48 C44 116.0(11) . . ?
F4D C48 C44 112.7(8) . . ?
F2D C48 C44 113.8(8) . . ?
F5D C48 C44 111.5(10) . . ?
F1D C48 C44 110.5(10) . . ?
F1E C49 F3E 107.9(11) . . ?
F4E C49 F6E 109.1(14) . . ?
F1E C49 F2E 106.0(13) . . ?
F3E C49 F2E 103.8(7) . . ?
F4E C49 F5E 107.0(7) . . ?
F6E C49 F5E 103.7(10) . . ?
F4E C49 C46 117.2(10) . . ?
F1E C49 C46 116.2(15) . . ?
F3E C49 C46 114.5(5) . . ?
F6E C49 C46 110.5(14) . . ?
F2E C49 C46 107.3(9) . . ?
F5E C49 C46 108.5(4) . . ?
C51 C50 C55 115.4(4) . . ?
C51 C50 B1 122.4(4) . . ?
C55 C50 B1 121.9(4) . . ?
C52 C51 C50 122.5(4) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C53 C52 C51 121.2(4) . . ?
C53 C52 C56 119.4(4) . . ?
C51 C52 C56 119.4(4) . . ?
C52 C53 C54 117.8(4) . . ?
C52 C53 H53 121.1 . . ?
C54 C53 H53 121.1 . . ?
C53 C54 C55 120.9(4) . . ?
C53 C54 C57 121.0(4) . . ?
C55 C54 C57 118.0(4) . . ?
C54 C55 C50 122.2(4) . . ?
C54 C55 H55 118.9 . . ?
C50 C55 H55 118.9 . . ?
F21 C56 F19 106.0(5) . . ?
F21 C56 F20 106.4(4) . . ?
F19 C56 F20 106.4(4) . . ?
F21 C56 C52 113.0(4) . . ?
F19 C56 C52 112.0(4) . . ?
F20 C56 C52 112.5(4) . . ?
F24 C57 F22 105.9(4) . . ?
F24 C57 F23 105.7(3) . . ?
F22 C57 F23 105.1(4) . . ?
F24 C57 C54 113.8(4) . . ?
F22 C57 C54 112.5(4) . . ?
F23 C57 C54 113.1(4) . . ?
C59 C58 C63 115.3(4) . . ?
C59 C58 B1 124.2(4) . . ?
C63 C58 B1 120.3(4) . . ?
C58 C59 C60 122.7(4) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C61 C60 C59 120.7(4) . . ?
C61 C60 C65 120.1(4) . . ?
C59 C60 C65 119.1(4) . . ?
C62 C61 C60 117.6(4) . . ?
C62 C61 H61 121.2 . . ?
C60 C61 H61 121.2 . . ?
C61 C62 C63 120.9(4) . . ?
C61 C62 C64 120.4(4) . . ?
C63 C62 C64 118.6(4) . . ?
C62 C63 C58 122.6(4) . . ?
C62 C63 H63 118.7 . . ?
C58 C63 H63 118.7 . . ?
F3 C64 F1 106.8(4) . . ?
F3 C64 F2 105.7(4) . . ?
F1 C64 F2 106.3(4) . . ?
F3 C64 C62 113.9(4) . . ?
F1 C64 C62 111.8(4) . . ?
F2 C64 C62 111.9(4) . . ?
F2C C65 F1C 111.9(7) . . ?
F5C C65 F6C 109.9(6) . . ?
F5C C65 F4C 101.7(6) . . ?
F6C C65 F4C 107.5(6) . . ?
F2C C65 F3C 100.3(6) . . ?
F1C C65 F3C 104.5(6) . . ?
F2C C65 C60 116.2(5) . . ?
F5C C65 C60 115.3(5) . . ?
F1C C65 C60 112.6(6) . . ?
F6C C65 C60 110.9(6) . . ?
F4C C65 C60 110.9(5) . . ?
F3C C65 C60 109.9(6) . . ?

_refine_diff_density_max         1.899
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_MA180_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2208301'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C33 H79 Ge Ir O P3 Si4'
_chemical_formula_sum            'C65 H91 B F24 Ge Ir O P3 Si4'
_chemical_formula_weight         1825.35

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ge Ge 0.1547 1.8001 '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'
H H 0.0000 0.0000 '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                   13.5265(3)
_cell_length_b                   29.1770(6)
_cell_length_c                   20.9879(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.1470(10)
_cell_angle_gamma                90
_cell_volume                     8177.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9307
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      30.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             3680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    2.203
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            182816
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16666
_reflns_number_gt                14981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+21.4422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16666
_refine_ls_number_parameters     1068
_refine_ls_number_restraints     1607
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.022
_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
Ge1 Ge 0.56523(2) 0.36060(2) 0.34374(2) 0.01513(7) Uani 1 1 d . . . . .
Ir1 Ir 0.58728(2) 0.43620(2) 0.31238(2) 0.01802(4) Uani 1 1 d . . . . .
P1 P 0.70267(7) 0.41669(3) 0.24397(4) 0.02515(18) Uani 1 1 d . . . . .
Si1 Si 0.82123(7) 0.28384(4) 0.46276(5) 0.0291(2) Uani 1 1 d . . . . .
F1 F 0.00134(18) 0.46065(7) 0.36146(11) 0.0374(5) Uani 1 1 d . . . . .
O1 O 0.5837(3) 0.31421(9) 0.29260(13) 0.0484(8) Uani 1 1 d D . . . .
P2 P 0.63277(7) 0.51132(3) 0.33495(5) 0.0329(2) Uani 1 1 d . . . . .
Si2 Si 0.78426(7) 0.38498(4) 0.52331(4) 0.0270(2) Uani 1 1 d . . . . .
F2 F 0.00762(19) 0.53330(7) 0.37559(10) 0.0388(5) Uani 1 1 d . . . . .
C2 C 0.4535(2) 0.31590(10) 0.43272(13) 0.0136(5) Uani 1 1 d . . . . .
C3 C 0.4423(2) 0.29222(10) 0.48889(14) 0.0161(6) Uani 1 1 d . . . . .
H3 H 0.377760 0.281559 0.494167 0.019 Uiso 1 1 calc R U . . .
Si4 Si 0.31231(6) 0.26815(3) 0.34026(4) 0.01853(17) Uani 1 1 d . . . . .
C4 C 0.5234(2) 0.28372(10) 0.53759(14) 0.0174(6) Uani 1 1 d . . . . .
C5 C 0.6172(2) 0.29936(10) 0.52869(14) 0.0169(6) Uani 1 1 d . . . . .
H5 H 0.672650 0.294414 0.561856 0.020 Uiso 1 1 calc R U . . .
C6 C 0.6326(2) 0.32220(10) 0.47244(14) 0.0148(6) Uani 1 1 d . . . . .
F7 F 0.38607(19) 0.61709(11) 0.27470(12) 0.0595(7) Uani 1 1 d . . . . .
C7 C 0.7382(2) 0.33616(11) 0.46601(14) 0.0185(6) Uani 1 1 d . . . . .
H7 H 0.732219 0.349993 0.421972 0.022 Uiso 1 1 calc R U . . .
F8 F 0.39556(19) 0.68343(9) 0.23162(13) 0.0502(6) Uani 1 1 d . . . . .
C8 C 0.3637(2) 0.32364(10) 0.38132(13) 0.0147(6) Uani 1 1 d . . . . .
H8 H 0.390844 0.340864 0.346725 0.018 Uiso 1 1 calc R U . . .
F9 F 0.48298(16) 0.62880(9) 0.20449(14) 0.0502(6) Uani 1 1 d . . . . .
C9 C 0.5072(2) 0.25735(12) 0.59842(16) 0.0250(7) Uani 1 1 d . . . . .
C10 C 0.4632(3) 0.21008(14) 0.5782(2) 0.0412(10) Uani 1 1 d . . . . .
H10A H 0.400127 0.213912 0.548480 0.062 Uiso 1 1 calc R U . . .
H10B H 0.450578 0.193279 0.616584 0.062 Uiso 1 1 calc R U . . .
H10C H 0.510694 0.192874 0.556784 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6048(3) 0.25023(14) 0.64509(16) 0.0309(8) Uani 1 1 d . . . . .
H11A H 0.650972 0.231861 0.624031 0.046 Uiso 1 1 calc R U . . .
H11B H 0.590731 0.234200 0.683694 0.046 Uiso 1 1 calc R U . . .
H11C H 0.635271 0.280046 0.657455 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4341(3) 0.28435(16) 0.63282(17) 0.0380(10) Uani 1 1 d . . . . .
H12A H 0.460489 0.315273 0.642699 0.057 Uiso 1 1 calc R U . . .
H12B H 0.426148 0.268691 0.672989 0.057 Uiso 1 1 calc R U . . .
H12C H 0.369042 0.286382 0.604777 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7587(3) 0.24627(14) 0.3970(2) 0.0420(10) Uani 1 1 d . . . . .
H13A H 0.755297 0.262101 0.355509 0.063 Uiso 1 1 calc R U . . .
H13B H 0.690806 0.239041 0.404603 0.063 Uiso 1 1 calc R U . . .
H13C H 0.797051 0.217833 0.396133 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8405(4) 0.24873(17) 0.5384(2) 0.0545(13) Uani 1 1 d . . . . .
H14A H 0.777400 0.233827 0.543772 0.082 Uiso 1 1 calc R U . . .
H14B H 0.862570 0.268664 0.575559 0.082 Uiso 1 1 calc R U . . .
H14C H 0.891587 0.225337 0.535575 0.082 Uiso 1 1 calc R U . . .
C15 C 0.9470(3) 0.30256(19) 0.4463(2) 0.0517(12) Uani 1 1 d . . . . .
H15A H 0.984621 0.275808 0.435283 0.078 Uiso 1 1 calc R U . . .
H15B H 0.983648 0.317415 0.484864 0.078 Uiso 1 1 calc R U . . .
H15C H 0.938484 0.324277 0.410257 0.078 Uiso 1 1 calc R U . . .
C16 C 0.8362(4) 0.36503(17) 0.60663(19) 0.0509(12) Uani 1 1 d . . . . .
H16A H 0.900014 0.349307 0.605986 0.076 Uiso 1 1 calc R U . . .
H16B H 0.788747 0.343861 0.621869 0.076 Uiso 1 1 calc R U . . .
H16C H 0.846915 0.391480 0.635693 0.076 Uiso 1 1 calc R U . . .
C17 C 0.8827(3) 0.41716(15) 0.4884(2) 0.0406(10) Uani 1 1 d . . . . .
H17A H 0.858754 0.423497 0.442678 0.061 Uiso 1 1 calc R U . . .
H17B H 0.943900 0.398708 0.492527 0.061 Uiso 1 1 calc R U . . .
H17C H 0.896918 0.446136 0.511657 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6761(3) 0.42355(14) 0.5297(2) 0.0395(9) Uani 1 1 d . . . . .
H18A H 0.644377 0.432864 0.486396 0.059 Uiso 1 1 calc R U . . .
H18B H 0.699953 0.450786 0.554881 0.059 Uiso 1 1 calc R U . . .
H18C H 0.627314 0.407246 0.551190 0.059 Uiso 1 1 calc R U . . .
F19 F -0.26145(17) 0.65848(9) 0.30071(12) 0.0450(6) Uani 1 1 d . . . . .
C19 C 0.3357(3) 0.41997(12) 0.43233(19) 0.0299(8) Uani 1 1 d . . . . .
H19A H 0.357090 0.433758 0.394186 0.045 Uiso 1 1 calc R U . . .
H19B H 0.394396 0.414199 0.465174 0.045 Uiso 1 1 calc R U . . .
H19C H 0.290036 0.440940 0.449718 0.045 Uiso 1 1 calc R U . . .
F20 F -0.17700(17) 0.69691(7) 0.37778(10) 0.0343(5) Uani 1 1 d . . . . .
C20 C 0.1655(3) 0.37383(13) 0.34088(18) 0.0304(8) Uani 1 1 d . . . . .
H20A H 0.192060 0.387089 0.304179 0.046 Uiso 1 1 calc R U . . .
H20B H 0.116130 0.394795 0.354409 0.046 Uiso 1 1 calc R U . . .
H20C H 0.133357 0.344404 0.328127 0.046 Uiso 1 1 calc R U . . .
F21 F -0.1458(2) 0.62554(8) 0.36643(12) 0.0477(5) Uani 1 1 d . . . . .
C21 C 0.2175(3) 0.34459(13) 0.48146(17) 0.0279(7) Uani 1 1 d . . . . .
H21A H 0.165272 0.365850 0.490314 0.042 Uiso 1 1 calc R U . . .
H21B H 0.271042 0.343430 0.518848 0.042 Uiso 1 1 calc R U . . .
H21C H 0.188728 0.313940 0.473130 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4132(3) 0.22386(13) 0.3486(2) 0.0387(9) Uani 1 1 d . . . . .
H22A H 0.385804 0.194948 0.329729 0.058 Uiso 1 1 calc R U . . .
H22B H 0.439478 0.219223 0.394464 0.058 Uiso 1 1 calc R U . . .
H22C H 0.467414 0.234184 0.326153 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2737(3) 0.28182(13) 0.25317(16) 0.0314(8) Uani 1 1 d . . . . .
H23A H 0.329889 0.295917 0.236212 0.047 Uiso 1 1 calc R U . . .
H23B H 0.217017 0.303163 0.248196 0.047 Uiso 1 1 calc R U . . .
H23C H 0.253749 0.253567 0.229289 0.047 Uiso 1 1 calc R U . . .
C1 C 0.5499(2) 0.33067(10) 0.42456(13) 0.0147(6) Uani 1 1 d . . . . .
B1 B 0.0175(3) 0.61126(12) 0.15336(16) 0.0165(7) Uani 1 1 d . . . . .
C24 C 0.2049(3) 0.24382(13) 0.37498(17) 0.0295(8) Uani 1 1 d . . . . .
H24A H 0.149971 0.266093 0.370311 0.044 Uiso 1 1 calc R U . . .
H24B H 0.226285 0.237021 0.420822 0.044 Uiso 1 1 calc R U . . .
H24C H 0.181950 0.215559 0.352029 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6612(4) 0.37565(15) 0.18027(19) 0.0445(11) Uani 1 1 d . . . . .
H25A H 0.608549 0.389475 0.148656 0.067 Uiso 1 1 calc R U . . .
H25B H 0.634891 0.348296 0.198852 0.067 Uiso 1 1 calc R U . . .
H25C H 0.717894 0.367044 0.158926 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8146(3) 0.38922(13) 0.2860(2) 0.0349(9) Uani 1 1 d . . . . .
H26A H 0.860700 0.382960 0.255407 0.052 Uiso 1 1 calc R U . . .
H26B H 0.796404 0.360351 0.304966 0.052 Uiso 1 1 calc R U . . .
H26C H 0.847225 0.409497 0.320205 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7563(3) 0.46136(14) 0.1995(2) 0.0396(9) Uani 1 1 d . . . . .
H27A H 0.804071 0.447658 0.174448 0.059 Uiso 1 1 calc R U . . .
H27B H 0.790961 0.483820 0.229825 0.059 Uiso 1 1 calc R U . . .
H27C H 0.702789 0.476648 0.170125 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7580(4) 0.51783(16) 0.3796(3) 0.076(2) Uani 1 1 d . . . . .
H28A H 0.806773 0.506052 0.353811 0.114 Uiso 1 1 calc R U . . .
H28B H 0.763688 0.500623 0.420146 0.114 Uiso 1 1 calc R U . . .
H28C H 0.771333 0.550341 0.389098 0.114 Uiso 1 1 calc R U . . .
C29 C 0.6292(4) 0.55278(14) 0.2704(3) 0.0600(14) Uani 1 1 d . . . . .
H29A H 0.674173 0.542924 0.240754 0.090 Uiso 1 1 calc R U . . .
H29B H 0.650725 0.582753 0.288607 0.090 Uiso 1 1 calc R U . . .
H29C H 0.560712 0.555098 0.246895 0.090 Uiso 1 1 calc R U . . .
C30 C 0.5574(4) 0.53929(16) 0.3874(3) 0.0622(14) Uani 1 1 d . . . . .
H30A H 0.580077 0.571010 0.395042 0.093 Uiso 1 1 calc R U . . .
H30B H 0.564283 0.522900 0.428638 0.093 Uiso 1 1 calc R U . . .
H30C H 0.487023 0.539124 0.366976 0.093 Uiso 1 1 calc R U . . .
C31 C 0.4712(4) 0.47550(19) 0.1553(2) 0.0543(13) Uani 1 1 d . . . . .
H31A H 0.516655 0.456157 0.135030 0.081 Uiso 1 1 calc R U . . .
H31B H 0.500985 0.505950 0.163807 0.081 Uiso 1 1 calc R U . . .
H31C H 0.407141 0.478352 0.126325 0.081 Uiso 1 1 calc R U . . .
C32 C 0.3527(3) 0.48611(15) 0.2532(2) 0.0450(10) Uani 1 1 d . . . . .
H32A H 0.296843 0.487618 0.217288 0.068 Uiso 1 1 calc R U . . .
H32B H 0.379467 0.516977 0.262960 0.068 Uiso 1 1 calc R U . . .
H32C H 0.329115 0.473439 0.291333 0.068 Uiso 1 1 calc R U . . .
C33 C 0.3796(3) 0.39874(14) 0.20166(19) 0.0371(9) Uani 1 1 d . . . . .
H33A H 0.327827 0.407103 0.165344 0.056 Uiso 1 1 calc R U . . .
H33B H 0.347890 0.385718 0.236446 0.056 Uiso 1 1 calc R U . . .
H33C H 0.424728 0.376031 0.187377 0.056 Uiso 1 1 calc R U . . .
C34 C 0.0206(2) 0.55931(10) 0.18401(14) 0.0158(6) Uani 1 1 d . . . . .
C35 C 0.0308(2) 0.55004(10) 0.25016(15) 0.0175(6) Uani 1 1 d . . . . .
H35 H 0.032738 0.574986 0.279433 0.021 Uiso 1 1 calc R U . . .
C36 C 0.0382(2) 0.50570(11) 0.27460(15) 0.0196(6) Uani 1 1 d . . . . .
C37 C 0.0392(2) 0.46843(11) 0.23400(16) 0.0229(7) Uani 1 1 d . . . . .
H37 H 0.044585 0.438090 0.250613 0.027 Uiso 1 1 calc R U . . .
C38 C 0.0321(2) 0.47665(11) 0.16800(16) 0.0243(7) Uani 1 1 d D U . . .
C39 C 0.0219(2) 0.52086(11) 0.14384(15) 0.0210(6) Uani 1 1 d . . . . .
H39 H 0.015647 0.525345 0.098546 0.025 Uiso 1 1 calc R U . . .
C40 C 0.0388(3) 0.43653(12) 0.12427(18) 0.0352(8) Uani 1 1 d D U . . .
F1D F 0.0058(4) 0.4447(3) 0.0624(3) 0.038(2) Uani 0.513(3) 1 d D U P A 10
F2D F -0.0210(4) 0.4002(2) 0.1425(3) 0.0393(4) Uani 0.513(3) 1 d D U P A 10
F3D F 0.1321(5) 0.4200(4) 0.1284(4) 0.049(2) Uani 0.513(3) 1 d D U P A 10
F4D F -0.0186(15) 0.4445(10) 0.0661(8) 0.038(2) Uani 0.230(3) 1 d D U P A 11
F5D F 0.0154(9) 0.3979(4) 0.1444(6) 0.0393(4) Uani 0.230(3) 1 d D U P A 11
F6D F 0.1345(8) 0.4347(6) 0.1095(8) 0.049(2) Uani 0.230(3) 1 d D U P A 11
F7D F -0.0310(8) 0.4049(4) 0.1245(5) 0.0393(4) Uani 0.257(3) 1 d D U P A 12
F8D F 0.1250(11) 0.4137(8) 0.1447(11) 0.049(2) Uani 0.257(3) 1 d D U P A 12
F9D F 0.0346(13) 0.4484(8) 0.0623(6) 0.038(2) Uani 0.257(3) 1 d D U P A 12
C41 C 0.0473(3) 0.49881(11) 0.34602(17) 0.0264(7) Uani 1 1 d . . . . .
C42 C -0.0754(2) 0.61621(10) 0.09338(14) 0.0165(6) Uani 1 1 d . . . . .
C43 C -0.0747(2) 0.64854(10) 0.04387(14) 0.0188(6) Uani 1 1 d . . . . .
H43 H -0.016273 0.666510 0.043192 0.023 Uiso 1 1 calc R U . . .
C44 C -0.1570(2) 0.65503(11) -0.00425(15) 0.0211(6) Uani 1 1 d D U . . .
C45 C -0.2443(2) 0.63063(11) -0.00411(15) 0.0223(7) Uani 1 1 d . . . . .
H45 H -0.300635 0.635273 -0.036773 0.027 Uiso 1 1 calc R U . . .
C46 C -0.2477(2) 0.59909(12) 0.04505(16) 0.0248(7) Uani 1 1 d D U . . .
C47 C -0.1646(2) 0.59198(11) 0.09212(15) 0.0209(6) Uani 1 1 d . . . . .
H47 H -0.168641 0.569770 0.124699 0.025 Uiso 1 1 calc R U . . .
C48 C -0.3433(3) 0.57352(14) 0.04822(19) 0.0418(9) Uani 1 1 d D U . . .
F1A F -0.4106(10) 0.5764(5) -0.0043(5) 0.053(3) Uani 0.445(3) 1 d D U P B 3
F2A F -0.3892(9) 0.5893(5) 0.0971(6) 0.069(3) Uani 0.445(3) 1 d D U P B 3
F3A F -0.3284(9) 0.5297(3) 0.0619(8) 0.066(4) Uani 0.445(3) 1 d D U P B 3
F4A F -0.4235(11) 0.5922(6) 0.0145(9) 0.061(5) Uani 0.348(3) 1 d D U P B 4
F5A F -0.3613(11) 0.5653(7) 0.1067(5) 0.067(4) Uani 0.348(3) 1 d D U P B 4
F6A F -0.3363(10) 0.5316(4) 0.0204(11) 0.083(4) Uani 0.348(3) 1 d D U P B 4
F7A F -0.4134(13) 0.6032(5) 0.0619(17) 0.065(5) Uani 0.206(3) 1 d D U P B 5
F8A F -0.3373(18) 0.5404(8) 0.0898(11) 0.048(5) Uani 0.206(3) 1 d D U P B 5
F9A F -0.380(2) 0.5563(11) -0.0092(7) 0.066(6) Uani 0.206(3) 1 d D U P B 5
C49 C -0.1508(3) 0.69000(12) -0.05568(15) 0.0293(7) Uani 1 1 d D U . . .
F1E F -0.2138(5) 0.6789(3) -0.1117(4) 0.0450(6) Uani 0.417(3) 1 d D U P C 13
F2E F -0.0644(5) 0.6964(3) -0.0709(4) 0.0393(4) Uani 0.417(3) 1 d D U P C 13
F3E F -0.1894(5) 0.72938(16) -0.0386(3) 0.0323(14) Uani 0.417(3) 1 d D U P C 13
F4E F -0.0737(14) 0.6808(9) -0.0887(13) 0.0450(6) Uani 0.201(3) 1 d D U P C 14
F5E F -0.1032(9) 0.7326(4) -0.0306(7) 0.0502(6) Uani 0.201(3) 1 d D U P C 14
F6E F -0.2311(8) 0.7031(5) -0.0936(6) 0.0477(5) Uani 0.201(3) 1 d D U P C 14
F7E F -0.0670(8) 0.6840(3) -0.0837(6) 0.0328(17) Uani 0.382(3) 1 d D U P C 15
F8E F -0.1446(7) 0.7331(2) -0.0340(4) 0.0343(5) Uani 0.382(3) 1 d D U P C 15
F9E F -0.2266(6) 0.6838(3) -0.1054(4) 0.0477(5) Uani 0.382(3) 1 d D U P C 15
C50 C -0.0027(2) 0.65060(10) 0.20581(14) 0.0150(6) Uani 1 1 d . . . . .
C51 C 0.0464(2) 0.69300(10) 0.21267(14) 0.0164(6) Uani 1 1 d . . . . .
H51 H 0.094962 0.699712 0.185943 0.020 Uiso 1 1 calc R U . . .
C52 C 0.0263(2) 0.72577(10) 0.25746(14) 0.0165(6) Uani 1 1 d D U . . .
C53 C -0.0428(2) 0.71747(10) 0.29814(14) 0.0172(6) Uani 1 1 d . . . . .
H53 H -0.054589 0.739277 0.329682 0.021 Uiso 1 1 calc R U . . .
C54 C -0.0940(2) 0.67628(10) 0.29123(14) 0.0165(6) Uani 1 1 d . . . . .
C55 C -0.0763(2) 0.64403(10) 0.24520(14) 0.0164(6) Uani 1 1 d . . . . .
H55 H -0.115187 0.616789 0.240391 0.020 Uiso 1 1 calc R U . . .
C56 C -0.1686(3) 0.66472(11) 0.33429(17) 0.0272(7) Uani 1 1 d . . . . .
C57 C 0.0798(2) 0.77080(11) 0.26053(15) 0.0224(6) Uani 1 1 d D U . . .
F1C F 0.1690(15) 0.7702(8) 0.2417(17) 0.045(5) Uani 0.24(3) 1 d D U P D 9
F2C F 0.100(3) 0.7876(10) 0.3204(6) 0.056(6) Uani 0.24(3) 1 d D U P D 9
F3C F 0.0292(14) 0.8037(6) 0.2266(18) 0.048(6) Uani 0.24(3) 1 d D U P D 9
F4C F 0.0568(8) 0.7986(2) 0.3055(5) 0.0512(19) Uani 0.76(3) 1 d D U P D 10
F5C F 0.0580(7) 0.7934(3) 0.2046(3) 0.0440(17) Uani 0.76(3) 1 d D U P D 10
F6C F 0.1782(3) 0.7659(3) 0.2701(6) 0.0492(17) Uani 0.76(3) 1 d D U P D 10
C58 C 0.1288(2) 0.61658(10) 0.13278(15) 0.0192(6) Uani 1 1 d . . . . .
C59 C 0.1505(3) 0.60895(13) 0.07045(16) 0.0279(7) Uani 1 1 d . . . . .
H59 H 0.097155 0.602753 0.036322 0.033 Uiso 1 1 calc R U . . .
C60 C 0.2482(3) 0.61022(16) 0.05727(19) 0.0385(9) Uani 1 1 d D U . . .
C61 C 0.3286(3) 0.61892(14) 0.10500(19) 0.0355(9) Uani 1 1 d . . . . .
H61 H 0.394986 0.619900 0.095657 0.043 Uiso 1 1 calc R U . . .
C62 C 0.3090(2) 0.62616(11) 0.16699(17) 0.0252(7) Uani 1 1 d . . . . .
C63 C 0.2122(2) 0.62479(10) 0.18048(15) 0.0196(6) Uani 1 1 d . . . . .
H63 H 0.201769 0.629582 0.223677 0.024 Uiso 1 1 calc R U . . .
C64 C 0.3928(3) 0.63823(14) 0.21928(19) 0.0335(8) Uani 1 1 d . . . . .
C65 C 0.2666(3) 0.60268(18) -0.0105(2) 0.0571(11) Uani 1 1 d D U . . .
F1B F 0.3594(5) 0.6198(4) -0.0188(3) 0.0595(7) Uani 0.395(3) 1 d D U P E 6
F2B F 0.2029(6) 0.6208(2) -0.0540(4) 0.0477(5) Uani 0.395(3) 1 d D U P E 6
F3B F 0.2603(10) 0.5588(3) -0.0264(7) 0.089(4) Uani 0.395(3) 1 d D U P E 6
F4B F 0.3282(10) 0.6416(5) -0.0283(7) 0.0595(7) Uani 0.200(3) 1 d D U P E 7
F5B F 0.1962(9) 0.6028(7) -0.0545(6) 0.0595(7) Uani 0.200(3) 1 d D U P E 7
F6B F 0.3390(10) 0.5709(4) -0.0145(5) 0.0328(17) Uani 0.200(3) 1 d D U P E 7
F7B F 0.2176(6) 0.6353(2) -0.0535(4) 0.0477(5) Uani 0.404(3) 1 d D U P E 8
F8B F 0.2137(6) 0.5622(3) -0.0359(5) 0.061(2) Uani 0.404(3) 1 d D U P E 8
F9B F 0.3566(4) 0.5921(3) -0.0177(3) 0.0393(4) Uani 0.404(3) 1 d D U P E 8
P3 P 0.45054(7) 0.44957(3) 0.23100(4) 0.02771(19) Uani 1 1 d . . . . .
Si3 Si 0.26991(6) 0.36469(3) 0.40927(4) 0.01817(17) Uani 1 1 d . . . . .
F3 F 0.14318(17) 0.49520(8) 0.37457(11) 0.0393(4) Uani 1 1 d . . . . .
H100 H 0.679(3) 0.4281(14) 0.372(2) 0.042(12) Uiso 1 1 d . . . . .
H101 H 0.515(4) 0.4445(16) 0.364(2) 0.055(14) Uiso 1 1 d . . . . .
H102 H 0.579(5) 0.2829(11) 0.308(3) 0.12(3) 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
Ge1 O1 1.770(3) . ?
Ge1 C1 1.948(3) . ?
Ge1 Ir1 2.3344(3) . ?
Ir1 P2 2.3052(9) . ?
Ir1 P3 2.3421(9) . ?
Ir1 P1 2.3523(9) . ?
Ir1 H100 1.62(4) . ?
Ir1 H101 1.58(5) . ?
P1 C26 1.813(4) . ?
P1 C25 1.816(4) . ?
P1 C27 1.820(4) . ?
Si1 C13 1.858(4) . ?
Si1 C15 1.870(4) . ?
Si1 C14 1.873(4) . ?
Si1 C7 1.903(3) . ?
F1 C41 1.340(4) . ?
O1 H102 0.97(2) . ?
P2 C30 1.810(5) . ?
P2 C28 1.811(5) . ?
P2 C29 1.811(5) . ?
Si2 C18 1.867(4) . ?
Si2 C16 1.871(4) . ?
Si2 C17 1.871(4) . ?
Si2 C7 1.904(3) . ?
F2 C41 1.339(4) . ?
C2 C3 1.395(4) . ?
C2 C1 1.410(4) . ?
C2 C8 1.508(4) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
Si4 C23 1.863(4) . ?
Si4 C24 1.867(3) . ?
Si4 C22 1.868(4) . ?
Si4 C8 1.912(3) . ?
C4 C5 1.389(4) . ?
C4 C9 1.536(4) . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
C6 C1 1.401(4) . ?
C6 C7 1.512(4) . ?
F7 C64 1.332(4) . ?
C7 H7 1.0000 . ?
F8 C64 1.343(5) . ?
C8 Si3 1.904(3) . ?
C8 H8 1.0000 . ?
F9 C64 1.335(4) . ?
C9 C11 1.528(5) . ?
C9 C12 1.531(5) . ?
C9 C10 1.535(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F19 C56 1.351(4) . ?
C19 Si3 1.868(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F20 C56 1.327(4) . ?
C20 Si3 1.866(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F21 C56 1.338(4) . ?
C21 Si3 1.866(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
B1 C42 1.638(4) . ?
B1 C58 1.639(4) . ?
B1 C50 1.643(4) . ?
B1 C34 1.644(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 P3 1.821(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 P3 1.817(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 P3 1.820(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.400(4) . ?
C34 C39 1.405(4) . ?
C35 C36 1.389(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(4) . ?
C36 C41 1.498(5) . ?
C37 C38 1.394(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(5) . ?
C38 C40 1.499(5) . ?
C39 H39 0.9500 . ?
C40 F5D 1.262(10) . ?
C40 F7D 1.321(9) . ?
C40 F1D 1.327(7) . ?
C40 F9D 1.339(11) . ?
C40 F3D 1.341(7) . ?
C40 F8D 1.352(12) . ?
C40 F4D 1.359(12) . ?
C40 F6D 1.380(11) . ?
C40 F2D 1.423(6) . ?
C41 F3 1.343(4) . ?
C42 C47 1.395(4) . ?
C42 C43 1.405(4) . ?
C43 C44 1.393(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(5) . ?
C44 C49 1.498(4) . ?
C45 C46 1.389(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(5) . ?
C46 C48 1.503(5) . ?
C47 H47 0.9500 . ?
C48 F8A 1.296(12) . ?
C48 F5A 1.310(9) . ?
C48 F4A 1.315(10) . ?
C48 F1A 1.316(9) . ?
C48 F3A 1.319(8) . ?
C48 F9A 1.329(12) . ?
C48 F7A 1.348(11) . ?
C48 F2A 1.362(8) . ?
C48 F6A 1.364(9) . ?
C49 F2E 1.273(7) . ?
C49 F6E 1.298(10) . ?
C49 F8E 1.334(7) . ?
C49 F3E 1.335(6) . ?
C49 F9E 1.355(9) . ?
C49 F4E 1.368(12) . ?
C49 F7E 1.368(8) . ?
C49 F1E 1.377(7) . ?
C49 F5E 1.458(10) . ?
C50 C51 1.401(4) . ?
C50 C55 1.404(4) . ?
C51 C52 1.397(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(4) . ?
C52 C57 1.496(4) . ?
C53 C54 1.383(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.396(4) . ?
C54 C56 1.497(4) . ?
C55 H55 0.9500 . ?
C57 F3C 1.319(10) . ?
C57 F4C 1.320(5) . ?
C57 F6C 1.322(5) . ?
C57 F1C 1.328(11) . ?
C57 F2C 1.335(11) . ?
C57 F5C 1.337(5) . ?
C58 C59 1.403(4) . ?
C58 C63 1.405(4) . ?
C59 C60 1.393(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(6) . ?
C60 C65 1.499(6) . ?
C61 C62 1.385(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(5) . ?
C62 C64 1.489(5) . ?
C63 H63 0.9500 . ?
C65 F5B 1.217(10) . ?
C65 F2B 1.267(8) . ?
C65 F9B 1.287(7) . ?
C65 F3B 1.322(10) . ?
C65 F6B 1.361(9) . ?
C65 F1B 1.387(7) . ?
C65 F7B 1.403(7) . ?
C65 F8B 1.438(9) . ?
C65 F4B 1.490(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
O1 Ge1 C1 103.30(12) . . ?
O1 Ge1 Ir1 120.99(8) . . ?
C1 Ge1 Ir1 134.85(8) . . ?
P2 Ir1 Ge1 151.92(3) . . ?
P2 Ir1 P3 98.37(3) . . ?
Ge1 Ir1 P3 103.98(2) . . ?
P2 Ir1 P1 100.03(4) . . ?
Ge1 Ir1 P1 94.04(2) . . ?
P3 Ir1 P1 96.83(3) . . ?
P2 Ir1 H100 80.5(15) . . ?
Ge1 Ir1 H100 76.3(15) . . ?
P3 Ir1 H100 176.9(15) . . ?
P1 Ir1 H100 86.2(15) . . ?
P2 Ir1 H101 83.6(17) . . ?
Ge1 Ir1 H101 80.3(17) . . ?
P3 Ir1 H101 88.3(18) . . ?
P1 Ir1 H101 173.2(17) . . ?
H100 Ir1 H101 89(2) . . ?
C26 P1 C25 101.7(2) . . ?
C26 P1 C27 101.29(19) . . ?
C25 P1 C27 101.3(2) . . ?
C26 P1 Ir1 113.22(13) . . ?
C25 P1 Ir1 116.86(14) . . ?
C27 P1 Ir1 119.83(15) . . ?
C13 Si1 C15 110.8(2) . . ?
C13 Si1 C14 107.0(2) . . ?
C15 Si1 C14 107.9(2) . . ?
C13 Si1 C7 107.37(17) . . ?
C15 Si1 C7 109.36(19) . . ?
C14 Si1 C7 114.31(17) . . ?
Ge1 O1 H102 120(4) . . ?
C30 P2 C28 102.0(3) . . ?
C30 P2 C29 101.7(3) . . ?
C28 P2 C29 103.2(3) . . ?
C30 P2 Ir1 113.34(17) . . ?
C28 P2 Ir1 113.79(16) . . ?
C29 P2 Ir1 120.45(18) . . ?
C18 Si2 C16 107.6(2) . . ?
C18 Si2 C17 109.9(2) . . ?
C16 Si2 C17 109.7(2) . . ?
C18 Si2 C7 108.36(16) . . ?
C16 Si2 C7 113.21(18) . . ?
C17 Si2 C7 108.04(17) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C8 119.7(3) . . ?
C1 C2 C8 121.5(2) . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C23 Si4 C24 110.49(17) . . ?
C23 Si4 C22 109.12(19) . . ?
C24 Si4 C22 107.63(19) . . ?
C23 Si4 C8 106.64(15) . . ?
C24 Si4 C8 113.31(15) . . ?
C22 Si4 C8 109.61(15) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C9 122.1(3) . . ?
C3 C4 C9 119.9(3) . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 118.2(3) . . ?
C1 C6 C7 123.1(3) . . ?
C6 C7 Si1 111.0(2) . . ?
C6 C7 Si2 111.4(2) . . ?
Si1 C7 Si2 119.16(16) . . ?
C6 C7 H7 104.6 . . ?
Si1 C7 H7 104.6 . . ?
Si2 C7 H7 104.6 . . ?
C2 C8 Si3 111.97(19) . . ?
C2 C8 Si4 112.9(2) . . ?
Si3 C8 Si4 117.36(15) . . ?
C2 C8 H8 104.3 . . ?
Si3 C8 H8 104.3 . . ?
Si4 C8 H8 104.3 . . ?
C11 C9 C12 108.9(3) . . ?
C11 C9 C10 108.2(3) . . ?
C12 C9 C10 110.0(3) . . ?
C11 C9 C4 112.2(3) . . ?
C12 C9 C4 108.8(3) . . ?
C10 C9 C4 108.7(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C1 C2 120.5(3) . . ?
C6 C1 Ge1 121.3(2) . . ?
C2 C1 Ge1 118.1(2) . . ?
C42 B1 C58 114.5(2) . . ?
C42 B1 C50 105.3(2) . . ?
C58 B1 C50 111.6(2) . . ?
C42 B1 C34 110.5(2) . . ?
C58 B1 C34 102.9(2) . . ?
C50 B1 C34 112.2(2) . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 115.6(3) . . ?
C35 C34 B1 123.9(3) . . ?
C39 C34 B1 120.2(3) . . ?
C36 C35 C34 122.4(3) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 C41 120.2(3) . . ?
C35 C36 C41 119.0(3) . . ?
C36 C37 C38 118.1(3) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 C40 121.0(3) . . ?
C37 C38 C40 118.2(3) . . ?
C38 C39 C34 122.3(3) . . ?
C38 C39 H39 118.9 . . ?
C34 C39 H39 118.9 . . ?
F7D C40 F9D 105.4(9) . . ?
F1D C40 F3D 107.2(5) . . ?
F7D C40 F8D 103.6(11) . . ?
F9D C40 F8D 109.7(12) . . ?
F5D C40 F4D 108.4(13) . . ?
F5D C40 F6D 109.5(8) . . ?
F4D C40 F6D 103.1(11) . . ?
F1D C40 F2D 106.3(5) . . ?
F3D C40 F2D 106.5(5) . . ?
F5D C40 C38 116.8(7) . . ?
F7D C40 C38 115.5(6) . . ?
F1D C40 C38 114.5(5) . . ?
F9D C40 C38 113.3(12) . . ?
F3D C40 C38 112.9(5) . . ?
F8D C40 C38 108.8(12) . . ?
F4D C40 C38 109.6(13) . . ?
F6D C40 C38 108.6(8) . . ?
F2D C40 C38 108.9(4) . . ?
F2 C41 F1 106.1(3) . . ?
F2 C41 F3 106.4(3) . . ?
F1 C41 F3 106.2(3) . . ?
F2 C41 C36 112.8(3) . . ?
F1 C41 C36 112.7(3) . . ?
F3 C41 C36 112.1(3) . . ?
C47 C42 C43 115.7(3) . . ?
C47 C42 B1 121.7(3) . . ?
C43 C42 B1 122.2(3) . . ?
C44 C43 C42 121.9(3) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 C49 120.0(3) . . ?
C43 C44 C49 119.0(3) . . ?
C44 C45 C46 118.2(3) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C45 C46 C47 120.6(3) . . ?
C45 C46 C48 119.5(3) . . ?
C47 C46 C48 119.9(3) . . ?
C46 C47 C42 122.5(3) . . ?
C46 C47 H47 118.7 . . ?
C42 C47 H47 118.7 . . ?
F5A C48 F4A 108.7(10) . . ?
F1A C48 F3A 107.8(8) . . ?
F8A C48 F9A 107.7(13) . . ?
F8A C48 F7A 107.9(12) . . ?
F9A C48 F7A 105.0(12) . . ?
F1A C48 F2A 105.8(7) . . ?
F3A C48 F2A 103.7(7) . . ?
F5A C48 F6A 105.8(9) . . ?
F4A C48 F6A 104.3(9) . . ?
F8A C48 C46 116.0(12) . . ?
F5A C48 C46 114.9(6) . . ?
F4A C48 C46 114.3(9) . . ?
F1A C48 C46 114.6(8) . . ?
F3A C48 C46 112.8(6) . . ?
F9A C48 C46 110.5(11) . . ?
F7A C48 C46 109.2(8) . . ?
F2A C48 C46 111.4(5) . . ?
F6A C48 C46 107.9(7) . . ?
F2E C49 F3E 110.9(5) . . ?
F8E C49 F9E 112.8(6) . . ?
F6E C49 F4E 112.2(13) . . ?
F8E C49 F7E 104.8(6) . . ?
F9E C49 F7E 103.2(7) . . ?
F2E C49 F1E 106.7(5) . . ?
F3E C49 F1E 102.5(5) . . ?
F6E C49 F5E 104.5(8) . . ?
F4E C49 F5E 91.3(11) . . ?
F2E C49 C44 116.1(4) . . ?
F6E C49 C44 120.3(6) . . ?
F8E C49 C44 113.8(4) . . ?
F3E C49 C44 108.9(3) . . ?
F9E C49 C44 109.9(5) . . ?
F4E C49 C44 111.5(13) . . ?
F7E C49 C44 111.6(6) . . ?
F1E C49 C44 111.0(5) . . ?
F5E C49 C44 113.1(7) . . ?
C51 C50 C55 115.4(3) . . ?
C51 C50 B1 124.0(3) . . ?
C55 C50 B1 120.6(3) . . ?
C52 C51 C50 122.3(3) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C53 C52 C51 121.2(3) . . ?
C53 C52 C57 119.8(3) . . ?
C51 C52 C57 119.1(3) . . ?
C54 C53 C52 117.6(3) . . ?
C54 C53 H53 121.2 . . ?
C52 C53 H53 121.2 . . ?
C53 C54 C55 121.3(3) . . ?
C53 C54 C56 120.5(3) . . ?
C55 C54 C56 118.2(3) . . ?
C54 C55 C50 122.1(3) . . ?
C54 C55 H55 119.0 . . ?
C50 C55 H55 119.0 . . ?
F20 C56 F21 107.2(3) . . ?
F20 C56 F19 106.3(3) . . ?
F21 C56 F19 105.6(3) . . ?
F20 C56 C54 113.3(3) . . ?
F21 C56 C54 111.9(3) . . ?
F19 C56 C54 112.1(3) . . ?
F4C C57 F6C 107.7(4) . . ?
F3C C57 F1C 105.5(10) . . ?
F3C C57 F2C 104.4(10) . . ?
F1C C57 F2C 103.3(11) . . ?
F4C C57 F5C 106.3(4) . . ?
F6C C57 F5C 105.3(4) . . ?
F3C C57 C52 114.1(7) . . ?
F4C C57 C52 113.8(4) . . ?
F6C C57 C52 112.4(4) . . ?
F1C C57 C52 115.6(10) . . ?
F2C C57 C52 112.7(9) . . ?
F5C C57 C52 110.9(3) . . ?
C59 C58 C63 115.3(3) . . ?
C59 C58 B1 124.6(3) . . ?
C63 C58 B1 119.7(3) . . ?
C60 C59 C58 121.8(3) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C61 C60 C59 121.6(3) . . ?
C61 C60 C65 119.1(3) . . ?
C59 C60 C65 119.4(4) . . ?
C60 C61 C62 117.7(3) . . ?
C60 C61 H61 121.2 . . ?
C62 C61 H61 121.2 . . ?
C63 C62 C61 121.1(3) . . ?
C63 C62 C64 119.3(3) . . ?
C61 C62 C64 119.5(3) . . ?
C62 C63 C58 122.6(3) . . ?
C62 C63 H63 118.7 . . ?
C58 C63 H63 118.7 . . ?
F7 C64 F9 107.4(3) . . ?
F7 C64 F8 106.9(3) . . ?
F9 C64 F8 104.4(3) . . ?
F7 C64 C62 112.6(3) . . ?
F9 C64 C62 113.4(3) . . ?
F8 C64 C62 111.7(3) . . ?
F2B C65 F3B 102.2(8) . . ?
F5B C65 F6B 116.1(11) . . ?
F2B C65 F1B 106.5(6) . . ?
F3B C65 F1B 109.9(7) . . ?
F9B C65 F7B 116.5(5) . . ?
F9B C65 F8B 100.7(5) . . ?
F7B C65 F8B 99.3(6) . . ?
F5B C65 F4B 102.1(9) . . ?
F6B C65 F4B 93.9(8) . . ?
F5B C65 C60 119.4(9) . . ?
F2B C65 C60 115.2(5) . . ?
F9B C65 C60 116.7(5) . . ?
F3B C65 C60 111.6(7) . . ?
F6B C65 C60 112.9(6) . . ?
F1B C65 C60 110.9(5) . . ?
F7B C65 C60 112.2(5) . . ?
F8B C65 C60 108.9(5) . . ?
F4B C65 C60 108.0(7) . . ?
C32 P3 C33 101.4(2) . . ?
C32 P3 C31 101.5(2) . . ?
C33 P3 C31 100.9(2) . . ?
C32 P3 Ir1 115.70(15) . . ?
C33 P3 Ir1 115.09(13) . . ?
C31 P3 Ir1 119.50(16) . . ?
C20 Si3 C21 109.31(17) . . ?
C20 Si3 C19 110.31(17) . . ?
C21 Si3 C19 106.72(17) . . ?
C20 Si3 C8 108.23(15) . . ?
C21 Si3 C8 114.20(14) . . ?
C19 Si3 C8 108.06(14) . . ?

_refine_diff_density_max         3.543
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_MA183_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2208295'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C33 H79 Ir O P3 Si4 Sn'
_chemical_formula_sum            'C65 H91 B F24 Ir O P3 Si4 Sn'
_chemical_formula_weight         1871.42

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sn Sn -0.6537 1.4246 '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'
H H 0.0000 0.0000 '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                   13.4895(3)
_cell_length_b                   29.3424(7)
_cell_length_c                   21.1320(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.5010(10)
_cell_angle_gamma                90
_cell_volume                     8249.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9541
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      37.53

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             3752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.705
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.141
_exptl_absorpt_coefficient_mu    2.122
_shelx_estimated_absorpt_T_min   0.316
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5679
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            308659
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.813
_diffrn_reflns_theta_max         33.142
_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             31401
_reflns_number_gt                28303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+25.0950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31401
_refine_ls_number_parameters     1111
_refine_ls_number_restraints     1790
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.192
_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
Sn1 Sn 0.55872(2) 0.63551(2) 0.34228(2) 0.01633(4) Uani 1 1 d . . . . .
P1 P 0.44663(7) 0.54280(4) 0.22691(5) 0.0370(2) Uani 1 1 d . . . . .
P2 P 0.64088(8) 0.48276(3) 0.32530(6) 0.0411(2) Uani 1 1 d . . . . .
Si1 Si 0.30360(6) 0.73211(3) 0.34277(4) 0.01960(13) Uani 1 1 d . . . . .
O1 O 0.5784(4) 0.68766(10) 0.28504(14) 0.0594(11) Uani 1 1 d D . . . .
H100 H 0.590(6) 0.7187(11) 0.301(3) 0.089 Uiso 1 1 d D U . . .
C1 C 0.54337(17) 0.67030(8) 0.42839(11) 0.0144(4) Uani 1 1 d . . . . .
Si2 Si 0.26576(6) 0.63535(3) 0.41191(4) 0.01903(13) Uani 1 1 d . . . . .
C2 C 0.62703(18) 0.67843(9) 0.47578(11) 0.0159(4) Uani 1 1 d . . . . .
C3 C 0.61267(19) 0.70216(9) 0.53093(12) 0.0183(4) Uani 1 1 d . . . . .
H3 H 0.668792 0.707329 0.563696 0.022 Uiso 1 1 calc R U . . .
Si4 Si 0.81896(7) 0.71374(4) 0.46632(5) 0.0340(2) Uani 1 1 d . . . . .
C4 C 0.51902(19) 0.71845(9) 0.53938(12) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.43669(18) 0.71008(9) 0.49100(12) 0.0172(4) Uani 1 1 d . . . . .
H5 H 0.372286 0.721244 0.495913 0.021 Uiso 1 1 calc R U . . .
C6 C 0.44720(17) 0.68567(8) 0.43564(11) 0.0144(4) Uani 1 1 d . . . . .
F7 F -0.1347(3) 0.37123(8) 0.36881(15) 0.0597(8) Uani 1 1 d . . . . .
C7 C 0.35690(18) 0.67751(9) 0.38438(11) 0.0157(4) Uani 1 1 d . . . . .
H7 H 0.384938 0.660668 0.350176 0.019 Uiso 1 1 calc R U . . .
F8 F -0.16948(19) 0.30028(7) 0.37723(11) 0.0384(4) Uani 1 1 d . . . . .
C8 C 0.73146(19) 0.66314(10) 0.46900(12) 0.0203(5) Uani 1 1 d . . . . .
H8 H 0.723556 0.649881 0.424862 0.024 Uiso 1 1 calc R U . . .
F9 F -0.2538(2) 0.34058(12) 0.30349(15) 0.0609(8) Uani 1 1 d . . . . .
C9 C 0.5039(2) 0.74553(12) 0.59891(14) 0.0264(6) Uani 1 1 d . . . . .
C10 C 0.4601(3) 0.79270(14) 0.5780(2) 0.0429(9) Uani 1 1 d . . . . .
H10A H 0.446563 0.809510 0.615766 0.064 Uiso 1 1 calc R U . . .
H10B H 0.397343 0.788871 0.547703 0.064 Uiso 1 1 calc R U . . .
H10C H 0.508447 0.809717 0.557349 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4313(3) 0.71920(16) 0.63461(16) 0.0391(9) Uani 1 1 d . . . . .
H11A H 0.425131 0.735165 0.674504 0.059 Uiso 1 1 calc R U . . .
H11B H 0.457497 0.688421 0.644642 0.059 Uiso 1 1 calc R U . . .
H11C H 0.365180 0.717243 0.607432 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6026(2) 0.75296(14) 0.64505(15) 0.0332(7) Uani 1 1 d . . . . .
H12A H 0.589531 0.770579 0.682205 0.050 Uiso 1 1 calc R U . . .
H12B H 0.649750 0.769673 0.623006 0.050 Uiso 1 1 calc R U . . .
H12C H 0.631628 0.723381 0.659479 0.050 Uiso 1 1 calc R U . . .
F13 F 0.3860(2) 0.37401(12) 0.27846(13) 0.0627(8) Uani 1 1 d . . . . .
C13 C 0.4041(3) 0.77649(13) 0.3506(2) 0.0422(9) Uani 1 1 d . . . . .
H13A H 0.377837 0.804058 0.327556 0.063 Uiso 1 1 calc R U . . .
H13B H 0.461480 0.764971 0.332332 0.063 Uiso 1 1 calc R U . . .
H13C H 0.425859 0.783735 0.396056 0.063 Uiso 1 1 calc R U . . .
F14 F 0.48601(19) 0.36696(12) 0.20998(18) 0.0648(9) Uani 1 1 d . . . . .
C14 C 0.1955(2) 0.75572(12) 0.37704(15) 0.0294(6) Uani 1 1 d . . . . .
H14A H 0.171089 0.783498 0.353793 0.044 Uiso 1 1 calc R U . . .
H14B H 0.217248 0.762929 0.422491 0.044 Uiso 1 1 calc R U . . .
H14C H 0.141249 0.733137 0.372836 0.044 Uiso 1 1 calc R U . . .
F15 F 0.3985(2) 0.31108(10) 0.22911(14) 0.0530(6) Uani 1 1 d . . . . .
C15 C 0.2650(3) 0.71736(14) 0.25619(14) 0.0340(7) Uani 1 1 d . . . . .
H15A H 0.246748 0.745240 0.231467 0.051 Uiso 1 1 calc R U . . .
H15B H 0.207046 0.696764 0.251360 0.051 Uiso 1 1 calc R U . . .
H15C H 0.320969 0.702327 0.240322 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2161(2) 0.65404(12) 0.48515(15) 0.0293(6) Uani 1 1 d . . . . .
H16A H 0.164561 0.632535 0.494081 0.044 Uiso 1 1 calc R U . . .
H16B H 0.186546 0.684502 0.478045 0.044 Uiso 1 1 calc R U . . .
H16C H 0.271106 0.654903 0.521764 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1590(2) 0.62625(13) 0.34459(17) 0.0322(7) Uani 1 1 d . . . . .
H17A H 0.110206 0.605310 0.358447 0.048 Uiso 1 1 calc R U . . .
H17B H 0.184525 0.613172 0.307741 0.048 Uiso 1 1 calc R U . . .
H17C H 0.126339 0.655491 0.332272 0.048 Uiso 1 1 calc R U . . .
C18 C 0.3355(3) 0.58063(12) 0.43166(18) 0.0320(6) Uani 1 1 d . . . . .
H18A H 0.291221 0.558431 0.447526 0.048 Uiso 1 1 calc R U . . .
H18B H 0.394255 0.586197 0.464768 0.048 Uiso 1 1 calc R U . . .
H18C H 0.357683 0.568630 0.393018 0.048 Uiso 1 1 calc R U . . .
F19 F 0.00084(19) 0.53703(7) 0.36057(10) 0.0365(4) Uani 1 1 d . . . . .
C19 C 0.6633(4) 0.57500(15) 0.5260(2) 0.0456(9) Uani 1 1 d . . . . .
H19A H 0.683471 0.549067 0.554449 0.068 Uiso 1 1 calc R U . . .
H19B H 0.638216 0.563881 0.482598 0.068 Uiso 1 1 calc R U . . .
H19C H 0.610049 0.592130 0.541935 0.068 Uiso 1 1 calc R U . . .
F20 F 0.14632(19) 0.50521(9) 0.37304(11) 0.0423(4) Uani 1 1 d . . . . .
C20 C 0.8726(3) 0.58095(18) 0.48975(19) 0.0478(11) Uani 1 1 d . . . . .
H20A H 0.883528 0.551237 0.510916 0.072 Uiso 1 1 calc R U . . .
H20B H 0.935515 0.598313 0.496617 0.072 Uiso 1 1 calc R U . . .
H20C H 0.850254 0.576490 0.443639 0.072 Uiso 1 1 calc R U . . .
F21 F 0.0143(2) 0.46481(7) 0.37548(10) 0.0401(5) Uani 1 1 d . . . . .
C21 C 0.8223(4) 0.63064(19) 0.60839(18) 0.0532(13) Uani 1 1 d . . . . .
H21A H 0.830861 0.603616 0.636014 0.080 Uiso 1 1 calc R U . . .
H21B H 0.774168 0.651469 0.623251 0.080 Uiso 1 1 calc R U . . .
H21C H 0.887109 0.646061 0.610199 0.080 Uiso 1 1 calc R U . . .
B1 B 0.0203(2) 0.38766(10) 0.15377(13) 0.0161(4) Uani 1 1 d . . . . .
C22 C 0.9421(3) 0.6931(2) 0.4483(3) 0.0616(14) Uani 1 1 d . . . . .
H22A H 0.981036 0.718983 0.436376 0.092 Uiso 1 1 calc R U . . .
H22B H 0.930530 0.671266 0.412780 0.092 Uiso 1 1 calc R U . . .
H22C H 0.979571 0.678160 0.486432 0.092 Uiso 1 1 calc R U . . .
C23 C 0.8431(4) 0.7477(2) 0.5420(3) 0.0651(16) Uani 1 1 d . . . . .
H23A H 0.896790 0.769805 0.539508 0.098 Uiso 1 1 calc R U . . .
H23B H 0.863598 0.727223 0.578467 0.098 Uiso 1 1 calc R U . . .
H23C H 0.781689 0.763868 0.547772 0.098 Uiso 1 1 calc R U . . .
C24 C 0.7580(4) 0.75245(16) 0.4019(2) 0.0486(10) Uani 1 1 d . . . . .
H24A H 0.800188 0.779439 0.400003 0.073 Uiso 1 1 calc R U . . .
H24B H 0.692050 0.761829 0.411014 0.073 Uiso 1 1 calc R U . . .
H24C H 0.749478 0.736506 0.360572 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3727(4) 0.59308(18) 0.1993(4) 0.0723(13) Uani 1 1 d . . . . .
H25A H 0.321600 0.584960 0.162486 0.109 Uiso 1 1 calc R U . . .
H25B H 0.416929 0.616650 0.186557 0.109 Uiso 1 1 calc R U . . .
H25C H 0.339740 0.604678 0.234075 0.109 Uiso 1 1 calc R U . . .
C26 C 0.3517(4) 0.50595(19) 0.2509(3) 0.0636(15) Uani 1 1 d . . . . .
H26A H 0.292932 0.505051 0.216827 0.095 Uiso 1 1 calc R U . . .
H26B H 0.331831 0.517721 0.290394 0.095 Uiso 1 1 calc R U . . .
H26C H 0.379042 0.475121 0.258591 0.095 Uiso 1 1 calc R U . . .
C27 C 0.4631(5) 0.5178(3) 0.1503(3) 0.083(2) Uani 1 1 d . . . . .
H27A H 0.397207 0.512948 0.123830 0.124 Uiso 1 1 calc R U . . .
H27B H 0.498253 0.488620 0.157861 0.124 Uiso 1 1 calc R U . . .
H27C H 0.502831 0.538564 0.128052 0.124 Uiso 1 1 calc R U . . .
C28 C 0.5721(6) 0.4512(2) 0.3757(4) 0.081(2) Uani 1 1 d . . . . .
H28A H 0.603689 0.421370 0.385116 0.122 Uiso 1 1 calc R U . . .
H28B H 0.502767 0.447062 0.353865 0.122 Uiso 1 1 calc R U . . .
H28C H 0.572049 0.467903 0.415892 0.122 Uiso 1 1 calc R U . . .
C29 C 0.6382(7) 0.44382(17) 0.2582(4) 0.086(2) Uani 1 1 d . . . . .
H29A H 0.676885 0.416392 0.272617 0.129 Uiso 1 1 calc R U . . .
H29B H 0.667708 0.458708 0.224223 0.129 Uiso 1 1 calc R U . . .
H29C H 0.568451 0.435338 0.241637 0.129 Uiso 1 1 calc R U . . .
C30 C 0.7708(4) 0.47868(19) 0.3616(4) 0.0723(13) Uani 1 1 d . . . . .
H30A H 0.793397 0.447056 0.359523 0.109 Uiso 1 1 calc R U . . .
H30B H 0.778423 0.488361 0.406491 0.109 Uiso 1 1 calc R U . . .
H30C H 0.811318 0.498391 0.338458 0.109 Uiso 1 1 calc R U . . .
C31 C 0.7530(3) 0.53754(16) 0.1896(2) 0.0466(10) Uani 1 1 d . . . . .
H31A H 0.795987 0.552961 0.163171 0.070 Uiso 1 1 calc R U . . .
H31B H 0.699597 0.520957 0.161816 0.070 Uiso 1 1 calc R U . . .
H31C H 0.793367 0.516063 0.218639 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8089(3) 0.60822(14) 0.2777(2) 0.0435(9) Uani 1 1 d . . . . .
H32A H 0.853251 0.615840 0.246884 0.065 Uiso 1 1 calc R U . . .
H32B H 0.844481 0.588045 0.310883 0.065 Uiso 1 1 calc R U . . .
H32C H 0.789301 0.636216 0.297710 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6496(5) 0.62108(19) 0.1750(2) 0.0605(15) Uani 1 1 d . . . . .
H33A H 0.703997 0.630657 0.152463 0.091 Uiso 1 1 calc R U . . .
H33B H 0.623566 0.647636 0.195125 0.091 Uiso 1 1 calc R U . . .
H33C H 0.595390 0.607335 0.144313 0.091 Uiso 1 1 calc R U . . .
C34 C 0.02240(19) 0.43916(9) 0.18417(12) 0.0176(4) Uani 1 1 d . . . . .
C35 C 0.0333(2) 0.44841(9) 0.25003(12) 0.0189(4) Uani 1 1 d . . . . .
H35 H 0.036637 0.423620 0.279217 0.023 Uiso 1 1 calc R U . . .
C36 C 0.0396(2) 0.49273(9) 0.27424(13) 0.0209(5) Uani 1 1 d . . . . .
C37 C 0.0383(2) 0.52995(10) 0.23361(16) 0.0260(5) Uani 1 1 d . . . . .
H37 H 0.043330 0.560146 0.250051 0.031 Uiso 1 1 calc R U . . .
C38 C 0.0296(2) 0.52171(10) 0.16791(15) 0.0249(5) Uani 1 1 d D U . . .
C39 C 0.0210(2) 0.47749(10) 0.14401(13) 0.0228(5) Uani 1 1 d . . . . .
H39 H 0.013976 0.472991 0.098969 0.027 Uiso 1 1 calc R U . . .
C40 C 0.0324(3) 0.56154(11) 0.12413(17) 0.0364(7) Uani 1 1 d D U . . .
F1E F 0.1238(6) 0.5774(5) 0.1246(6) 0.0648(9) Uani 0.3723(14) 1 d D U P A 3
F2E F -0.0243(10) 0.5971(4) 0.1469(4) 0.0384(4) Uani 0.3723(14) 1 d D U P A 3
F3E F -0.0059(6) 0.5542(4) 0.0652(4) 0.0423(4) Uani 0.3723(14) 1 d D U P A 3
F4E F 0.1215(6) 0.5835(4) 0.1368(4) 0.0423(4) Uani 0.3630(13) 1 d D U P A 4
F5E F -0.0357(9) 0.5941(4) 0.1295(5) 0.050(2) Uani 0.3630(13) 1 d D U P A 4
F6E F 0.0191(7) 0.5506(3) 0.0614(3) 0.0401(5) Uani 0.3630(13) 1 d D U P A 4
F7E F 0.0066(9) 0.5997(3) 0.1404(6) 0.0384(4) Uani 0.2647(13) 1 d D U P A 5
F8E F -0.0301(8) 0.5531(5) 0.0663(5) 0.0423(4) Uani 0.2647(13) 1 d D U P A 5
F9E F 0.1257(9) 0.5659(4) 0.1078(6) 0.0597(8) Uani 0.2647(13) 1 d D U P A 5
C41 C 0.0503(3) 0.49979(11) 0.34547(15) 0.0285(6) Uani 1 1 d . . . . .
C42 C 0.1327(2) 0.38228(10) 0.13431(12) 0.0197(4) Uani 1 1 d . . . . .
C43 C 0.2150(2) 0.37287(10) 0.18232(13) 0.0211(5) Uani 1 1 d . . . . .
H43 H 0.203572 0.367891 0.224950 0.025 Uiso 1 1 calc R U . . .
C44 C 0.3128(2) 0.37056(11) 0.16963(16) 0.0267(6) Uani 1 1 d . . . . .
C45 C 0.3336(3) 0.37817(15) 0.10844(18) 0.0368(8) Uani 1 1 d . . . . .
H45 H 0.400323 0.376308 0.099707 0.044 Uiso 1 1 calc R U . . .
C46 C 0.2541(3) 0.38853(17) 0.06057(17) 0.0407(9) Uani 1 1 d D U . . .
C47 C 0.1555(2) 0.39036(13) 0.07302(14) 0.0294(6) Uani 1 1 d . . . . .
H47 H 0.102476 0.397274 0.038893 0.035 Uiso 1 1 calc R U . . .
C48 C 0.2741(3) 0.39611(19) -0.0059(2) 0.0594(11) Uani 1 1 d D U . . .
F1B F 0.2705(7) 0.4378(3) -0.0217(4) 0.0627(8) Uani 0.3723(14) 1 d D U P A 3
F2B F 0.2082(11) 0.3756(5) -0.0506(8) 0.050(3) Uani 0.3723(14) 1 d D U P A 3
F3B F 0.3670(6) 0.3826(4) -0.0136(4) 0.0530(6) Uani 0.3723(14) 1 d D U P A 3
F4B F 0.2226(6) 0.4393(3) -0.0310(4) 0.0609(8) Uani 0.3630(13) 1 d D U P A 4
F5B F 0.2299(13) 0.3653(5) -0.0454(8) 0.072(5) Uani 0.3630(13) 1 d D U P A 4
F6B F 0.3639(5) 0.4068(3) -0.0126(3) 0.0423(4) Uani 0.3630(13) 1 d D U P A 4
F7B F 0.2040(13) 0.3936(7) -0.0533(9) 0.072(6) Uani 0.2647(13) 1 d D U P A 5
F8B F 0.3436(11) 0.3596(4) -0.0194(5) 0.066(3) Uani 0.2647(13) 1 d D U P A 5
F9B F 0.3423(8) 0.4291(3) -0.0088(4) 0.0401(5) Uani 0.2647(13) 1 d D U P A 5
C49 C 0.3952(2) 0.35635(13) 0.22200(19) 0.0345(7) Uani 1 1 d . . . . .
C50 C 0.00016(18) 0.34823(8) 0.20545(11) 0.0147(4) Uani 1 1 d . . . . .
C51 C -0.07175(19) 0.35445(8) 0.24572(12) 0.0166(4) Uani 1 1 d . . . . .
H51 H -0.110573 0.381625 0.241815 0.020 Uiso 1 1 calc R U . . .
C52 C -0.0882(2) 0.32209(9) 0.29130(12) 0.0172(4) Uani 1 1 d . . . . .
C53 C -0.0370(2) 0.28084(8) 0.29693(12) 0.0174(4) Uani 1 1 d . . . . .
H53 H -0.047890 0.258843 0.328043 0.021 Uiso 1 1 calc R U . . .
C54 C 0.03083(19) 0.27301(8) 0.25532(12) 0.0172(4) Uani 1 1 d D U . . .
C55 C 0.04924(19) 0.30589(9) 0.21118(12) 0.0166(4) Uani 1 1 d . . . . .
H55 H 0.096837 0.299416 0.183913 0.020 Uiso 1 1 calc R U . . .
C56 C 0.0848(2) 0.22823(9) 0.25774(13) 0.0225(5) Uani 1 1 d D U . . .
F1A F 0.0652(13) 0.2017(6) 0.3044(7) 0.035(3) Uani 0.3723(14) 1 d D U P A 3
F2A F 0.1827(7) 0.2342(8) 0.2636(7) 0.032(3) Uani 0.3723(14) 1 d D U P A 3
F3A F 0.0572(15) 0.2051(8) 0.2029(6) 0.028(3) Uani 0.3723(14) 1 d D U P A 3
F4A F 0.1039(10) 0.2100(5) 0.3176(4) 0.061(4) Uani 0.3630(13) 1 d D U P A 4
F5A F 0.1762(7) 0.2303(6) 0.2405(6) 0.050(3) Uani 0.3630(13) 1 d D U P A 4
F6A F 0.0345(9) 0.1960(3) 0.2237(6) 0.065(4) Uani 0.3630(13) 1 d D U P A 4
F7A F 0.1811(10) 0.2307(11) 0.2801(12) 0.042(5) Uani 0.2647(13) 1 d D U P A 5
F8A F 0.075(2) 0.2102(12) 0.1987(9) 0.031(4) Uani 0.2647(13) 1 d D U P A 5
F9A F 0.0437(18) 0.1967(8) 0.2912(10) 0.042(5) Uani 0.2647(13) 1 d D U P A 5
C57 C -0.1605(3) 0.33321(10) 0.33543(16) 0.0287(6) Uani 1 1 d . . . . .
C58 C -0.07189(19) 0.38258(9) 0.09330(11) 0.0169(4) Uani 1 1 d . . . . .
C59 C -0.1626(2) 0.40626(10) 0.09133(13) 0.0223(5) Uani 1 1 d . . . . .
H59 H -0.168058 0.427937 0.123972 0.027 Uiso 1 1 calc R U . . .
C60 C -0.2451(2) 0.39918(11) 0.04330(14) 0.0263(5) Uani 1 1 d D U . . .
C61 C -0.2401(2) 0.36887(11) -0.00644(14) 0.0251(5) Uani 1 1 d . . . . .
H61 H -0.295533 0.364684 -0.039986 0.030 Uiso 1 1 calc R U . . .
C62 C -0.1510(2) 0.34482(10) -0.00550(12) 0.0211(5) Uani 1 1 d D U . . .
C63 C -0.0693(2) 0.35100(9) 0.04345(12) 0.0191(4) Uani 1 1 d . . . . .
H63 H -0.010179 0.333425 0.043168 0.023 Uiso 1 1 calc R U . . .
C64 C -0.1434(3) 0.31074(11) -0.05710(14) 0.0316(6) Uani 1 1 d D U . . .
F1D F -0.1498(13) 0.2680(4) -0.0384(9) 0.054(5) Uani 0.3723(14) 1 d D U P A 3
F2D F -0.0571(8) 0.3148(6) -0.0793(8) 0.027(3) Uani 0.3723(14) 1 d D U P A 3
F3D F -0.2152(8) 0.3176(3) -0.1100(5) 0.0365(4) Uani 0.3723(14) 1 d D U P A 3
F4D F -0.1084(9) 0.2685(3) -0.0298(7) 0.040(2) Uani 0.3630(13) 1 d D U P A 4
F5D F -0.0672(10) 0.3213(7) -0.0886(9) 0.039(4) Uani 0.3630(13) 1 d D U P A 4
F6D F -0.2217(5) 0.3003(2) -0.0975(3) 0.0384(4) Uani 0.3630(13) 1 d D U P A 4
F7D F -0.0570(12) 0.3030(7) -0.0740(14) 0.050(5) Uani 0.2647(13) 1 d D U P A 5
F8D F -0.2123(11) 0.3240(4) -0.1111(6) 0.0365(4) Uani 0.2647(13) 1 d D U P A 5
F9D F -0.1849(15) 0.2715(5) -0.0427(13) 0.046(4) Uani 0.2647(13) 1 d D U P A 5
C65 C -0.3413(3) 0.42435(15) 0.04604(19) 0.0447(9) Uani 1 1 d D U . . .
F1C F -0.4112(16) 0.4166(9) -0.0045(8) 0.060(5) Uani 0.3723(14) 1 d D U P A 3
F2C F -0.3272(16) 0.4691(4) 0.0477(9) 0.068(5) Uani 0.3723(14) 1 d D U P A 3
F3C F -0.3812(14) 0.4138(6) 0.0980(6) 0.069(5) Uani 0.3723(14) 1 d D U P A 3
F4C F -0.3953(17) 0.4295(8) -0.0122(7) 0.075(6) Uani 0.3630(13) 1 d D U P A 4
F5C F -0.3317(12) 0.4640(4) 0.0737(8) 0.063(4) Uani 0.3630(13) 1 d D U P A 4
F6C F -0.3996(14) 0.3990(6) 0.0779(9) 0.090(6) Uani 0.3630(13) 1 d D U P A 4
F7C F -0.333(2) 0.4662(5) 0.0211(11) 0.091(7) Uani 0.2647(13) 1 d D U P A 5
F8C F -0.3614(18) 0.4309(8) 0.1045(7) 0.071(5) Uani 0.2647(13) 1 d D U P A 5
F9C F -0.4216(16) 0.4059(10) 0.0125(11) 0.072(7) Uani 0.2647(13) 1 d D U P A 5
P3 P 0.69723(7) 0.57956(3) 0.23631(4) 0.02923(16) Uani 1 1 d . . . . .
Si3 Si 0.77412(7) 0.61309(4) 0.52428(4) 0.03092(19) Uani 1 1 d . . . . .
Ir1 Ir 0.58733(2) 0.55605(2) 0.30549(3) 0.01989(6) Uani 0.972(3) 1 d D . P B 1
Ir2 Ir 0.5768(6) 0.5518(3) 0.2881(8) 0.01989(6) Uani 0.028(3) 1 d . . P B 2
H101 H 0.512(4) 0.547(2) 0.362(2) 0.08(2) Uiso 1 1 d D . . . .
H102 H 0.678(4) 0.567(2) 0.371(2) 0.070(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
Sn1 O1 1.995(3) . ?
Sn1 C1 2.126(2) . ?
Sn1 Ir1 2.5078(4) . ?
Sn1 Ir2 2.736(12) . ?
P1 C26 1.811(6) . ?
P1 C25 1.822(5) . ?
P1 C27 1.824(5) . ?
P1 Ir2 2.019(14) . ?
P1 Ir1 2.3389(10) . ?
P2 C28 1.783(7) . ?
P2 C30 1.797(5) . ?
P2 C29 1.816(6) . ?
P2 Ir1 2.2849(9) . ?
P2 Ir2 2.291(6) . ?
Si1 C14 1.866(3) . ?
Si1 C13 1.868(4) . ?
Si1 C15 1.869(3) . ?
Si1 C7 1.910(3) . ?
O1 H100 0.98(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.405(3) . ?
Si2 C16 1.868(3) . ?
Si2 C17 1.869(3) . ?
Si2 C18 1.873(3) . ?
Si2 C7 1.902(3) . ?
C2 C3 1.398(3) . ?
C2 C8 1.508(3) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
Si4 C24 1.858(5) . ?
Si4 C22 1.866(4) . ?
Si4 C23 1.867(5) . ?
Si4 C8 1.903(3) . ?
C4 C5 1.402(3) . ?
C4 C9 1.530(4) . ?
C5 C6 1.399(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.510(3) . ?
F7 C57 1.335(4) . ?
C7 H7 1.0000 . ?
F8 C57 1.328(3) . ?
C8 Si3 1.905(3) . ?
C8 H8 1.0000 . ?
F9 C57 1.343(5) . ?
C9 C12 1.530(4) . ?
C9 C11 1.539(5) . ?
C9 C10 1.541(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F13 C49 1.325(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F14 C49 1.329(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F15 C49 1.337(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F19 C41 1.346(4) . ?
C19 Si3 1.872(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F20 C41 1.339(4) . ?
C20 Si3 1.872(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F21 C41 1.339(4) . ?
C21 Si3 1.862(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B1 C58 1.636(4) . ?
B1 C34 1.640(4) . ?
B1 C42 1.642(4) . ?
B1 C50 1.644(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 P3 1.818(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 P3 1.819(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 P3 1.817(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.402(4) . ?
C34 C39 1.407(4) . ?
C35 C36 1.395(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(4) . ?
C36 C41 1.503(4) . ?
C37 C38 1.395(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(4) . ?
C38 C40 1.495(4) . ?
C39 H39 0.9500 . ?
C40 F7E 1.238(9) . ?
C40 F3E 1.286(9) . ?
C40 F1E 1.317(9) . ?
C40 F5E 1.342(9) . ?
C40 F6E 1.346(7) . ?
C40 F4E 1.351(8) . ?
C40 F9E 1.364(9) . ?
C40 F8E 1.389(9) . ?
C40 F2E 1.423(8) . ?
C42 C47 1.400(4) . ?
C42 C43 1.403(4) . ?
C43 C44 1.391(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(5) . ?
C44 C49 1.492(5) . ?
C45 C46 1.381(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.399(5) . ?
C46 C48 1.490(6) . ?
C47 H47 0.9500 . ?
C48 F7B 1.261(12) . ?
C48 F1B 1.268(9) . ?
C48 F6B 1.282(7) . ?
C48 F5B 1.306(11) . ?
C48 F2B 1.329(11) . ?
C48 F9B 1.344(9) . ?
C48 F3B 1.350(8) . ?
C48 F8B 1.483(9) . ?
C48 F4B 1.499(8) . ?
C50 C55 1.404(3) . ?
C50 C51 1.404(3) . ?
C51 C52 1.396(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(4) . ?
C52 C57 1.493(4) . ?
C53 C54 1.389(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(4) . ?
C54 C56 1.499(4) . ?
C55 H55 0.9500 . ?
C56 F6A 1.309(8) . ?
C56 F7A 1.310(12) . ?
C56 F1A 1.318(9) . ?
C56 F2A 1.319(9) . ?
C56 F9A 1.338(11) . ?
C56 F3A 1.341(9) . ?
C56 F8A 1.342(12) . ?
C56 F5A 1.344(9) . ?
C56 F4A 1.358(8) . ?
C58 C59 1.402(4) . ?
C58 C63 1.408(3) . ?
C59 C60 1.392(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(4) . ?
C60 C65 1.502(5) . ?
C61 C62 1.391(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.393(4) . ?
C62 C64 1.496(4) . ?
C63 H63 0.9500 . ?
C64 F6D 1.282(7) . ?
C64 F7D 1.293(12) . ?
C64 F1D 1.321(10) . ?
C64 F2D 1.330(10) . ?
C64 F9D 1.338(11) . ?
C64 F5D 1.350(10) . ?
C64 F3D 1.367(8) . ?
C64 F8D 1.403(10) . ?
C64 F4D 1.414(9) . ?
C65 F5C 1.300(10) . ?
C65 F9C 1.310(12) . ?
C65 F8C 1.322(12) . ?
C65 F1C 1.322(10) . ?
C65 F2C 1.326(11) . ?
C65 F4C 1.332(11) . ?
C65 F3C 1.336(11) . ?
C65 F6C 1.342(11) . ?
C65 F7C 1.348(12) . ?
P3 Ir2 2.256(7) . ?
P3 Ir1 2.3508(9) . ?
Ir1 H101 1.70(2) . ?
Ir1 H102 1.71(2) . ?
Ir2 H101 1.91(3) . ?
Ir2 H102 2.07(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 C1 101.08(10) . . ?
O1 Sn1 Ir1 118.83(8) . . ?
C1 Sn1 Ir1 138.89(7) . . ?
O1 Sn1 Ir2 113.9(2) . . ?
C1 Sn1 Ir2 144.8(3) . . ?
C26 P1 C25 101.4(3) . . ?
C26 P1 C27 101.8(3) . . ?
C25 P1 C27 100.5(3) . . ?
C26 P1 Ir2 118.6(3) . . ?
C25 P1 Ir2 118.1(3) . . ?
C27 P1 Ir2 113.6(4) . . ?
C26 P1 Ir1 115.37(19) . . ?
C25 P1 Ir1 115.47(18) . . ?
C27 P1 Ir1 119.55(19) . . ?
C28 P2 C30 106.1(4) . . ?
C28 P2 C29 101.2(4) . . ?
C30 P2 C29 100.6(4) . . ?
C28 P2 Ir1 114.7(2) . . ?
C30 P2 Ir1 113.42(19) . . ?
C29 P2 Ir1 119.0(3) . . ?
C28 P2 Ir2 117.4(3) . . ?
C30 P2 Ir2 119.4(3) . . ?
C29 P2 Ir2 109.3(5) . . ?
C14 Si1 C13 108.03(19) . . ?
C14 Si1 C15 110.90(16) . . ?
C13 Si1 C15 109.2(2) . . ?
C14 Si1 C7 113.06(13) . . ?
C13 Si1 C7 109.35(14) . . ?
C15 Si1 C7 106.21(14) . . ?
Sn1 O1 H100 122(4) . . ?
C2 C1 C6 121.1(2) . . ?
C2 C1 Sn1 120.87(17) . . ?
C6 C1 Sn1 118.00(16) . . ?
C16 Si2 C17 109.64(16) . . ?
C16 Si2 C18 107.64(17) . . ?
C17 Si2 C18 110.05(17) . . ?
C16 Si2 C7 113.64(13) . . ?
C17 Si2 C7 108.41(14) . . ?
C18 Si2 C7 107.41(14) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C8 119.2(2) . . ?
C1 C2 C8 122.5(2) . . ?
C4 C3 C2 122.2(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C24 Si4 C22 110.5(2) . . ?
C24 Si4 C23 107.2(3) . . ?
C22 Si4 C23 108.2(3) . . ?
C24 Si4 C8 107.27(17) . . ?
C22 Si4 C8 109.3(2) . . ?
C23 Si4 C8 114.35(18) . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 C9 122.1(2) . . ?
C5 C4 C9 119.6(2) . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C7 120.0(2) . . ?
C1 C6 C7 121.4(2) . . ?
C6 C7 Si2 111.68(17) . . ?
C6 C7 Si1 113.27(17) . . ?
Si2 C7 Si1 118.25(13) . . ?
C6 C7 H7 103.9 . . ?
Si2 C7 H7 103.9 . . ?
Si1 C7 H7 103.9 . . ?
C2 C8 Si4 111.4(2) . . ?
C2 C8 Si3 111.32(18) . . ?
Si4 C8 Si3 119.57(14) . . ?
C2 C8 H8 104.3 . . ?
Si4 C8 H8 104.3 . . ?
Si3 C8 H8 104.3 . . ?
C4 C9 C12 112.2(2) . . ?
C4 C9 C11 108.9(3) . . ?
C12 C9 C11 108.4(3) . . ?
C4 C9 C10 109.2(3) . . ?
C12 C9 C10 107.9(3) . . ?
C11 C9 C10 110.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C58 B1 C34 110.6(2) . . ?
C58 B1 C42 114.2(2) . . ?
C34 B1 C42 103.3(2) . . ?
C58 B1 C50 105.48(19) . . ?
C34 B1 C50 112.46(19) . . ?
C42 B1 C50 111.1(2) . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 115.6(2) . . ?
C35 C34 B1 124.0(2) . . ?
C39 C34 B1 120.2(2) . . ?
C36 C35 C34 122.3(2) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C37 C36 C35 120.9(3) . . ?
C37 C36 C41 120.0(3) . . ?
C35 C36 C41 119.1(2) . . ?
C36 C37 C38 118.0(3) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 C40 120.9(3) . . ?
C37 C38 C40 118.3(3) . . ?
C38 C39 C34 122.3(3) . . ?
C38 C39 H39 118.8 . . ?
C34 C39 H39 118.8 . . ?
F3E C40 F1E 107.0(7) . . ?
F5E C40 F6E 105.7(6) . . ?
F5E C40 F4E 104.0(7) . . ?
F6E C40 F4E 106.2(6) . . ?
F7E C40 F9E 107.4(7) . . ?
F7E C40 F8E 104.4(9) . . ?
F9E C40 F8E 104.2(8) . . ?
F3E C40 F2E 107.3(7) . . ?
F1E C40 F2E 107.1(8) . . ?
F7E C40 C38 119.9(6) . . ?
F3E C40 C38 114.9(6) . . ?
F1E C40 C38 113.0(8) . . ?
F5E C40 C38 114.6(6) . . ?
F6E C40 C38 114.2(4) . . ?
F4E C40 C38 111.3(5) . . ?
F9E C40 C38 110.4(6) . . ?
F8E C40 C38 109.3(6) . . ?
F2E C40 C38 107.1(5) . . ?
F20 C41 F21 106.6(3) . . ?
F20 C41 F19 106.4(3) . . ?
F21 C41 F19 106.1(3) . . ?
F20 C41 C36 112.3(3) . . ?
F21 C41 C36 112.7(2) . . ?
F19 C41 C36 112.3(3) . . ?
C47 C42 C43 115.7(3) . . ?
C47 C42 B1 124.6(2) . . ?
C43 C42 B1 119.4(2) . . ?
C44 C43 C42 122.2(3) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C45 C44 C43 121.1(3) . . ?
C45 C44 C49 119.8(3) . . ?
C43 C44 C49 119.0(3) . . ?
C46 C45 C44 117.8(3) . . ?
C46 C45 H45 121.1 . . ?
C44 C45 H45 121.1 . . ?
C45 C46 C47 121.2(3) . . ?
C45 C46 C48 119.0(3) . . ?
C47 C46 C48 119.8(4) . . ?
C46 C47 C42 121.9(3) . . ?
C46 C47 H47 119.0 . . ?
C42 C47 H47 119.0 . . ?
F6B C48 F5B 116.0(11) . . ?
F1B C48 F2B 104.9(8) . . ?
F7B C48 F9B 115.8(10) . . ?
F1B C48 F3B 104.3(7) . . ?
F2B C48 F3B 107.8(9) . . ?
F7B C48 F8B 102.7(12) . . ?
F9B C48 F8B 93.0(7) . . ?
F7B C48 C46 120.8(11) . . ?
F1B C48 C46 112.8(6) . . ?
F6B C48 C46 117.5(5) . . ?
F5B C48 C46 111.4(10) . . ?
F2B C48 C46 113.6(9) . . ?
F9B C48 C46 112.5(5) . . ?
F3B C48 C46 112.7(5) . . ?
F8B C48 C46 106.9(5) . . ?
F6B C48 F4B 98.3(6) . . ?
F5B C48 F4B 103.0(9) . . ?
C46 C48 F4B 108.4(5) . . ?
F13 C49 F14 107.9(3) . . ?
F13 C49 F15 107.1(4) . . ?
F14 C49 F15 103.8(3) . . ?
F13 C49 C44 112.9(3) . . ?
F14 C49 C44 112.9(3) . . ?
F15 C49 C44 111.6(3) . . ?
C55 C50 C51 115.2(2) . . ?
C55 C50 B1 123.6(2) . . ?
C51 C50 B1 121.2(2) . . ?
C52 C51 C50 122.3(2) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C53 C52 C51 121.2(2) . . ?
C53 C52 C57 120.3(2) . . ?
C51 C52 C57 118.5(2) . . ?
C54 C53 C52 117.4(2) . . ?
C54 C53 H53 121.3 . . ?
C52 C53 H53 121.3 . . ?
C53 C54 C55 121.2(2) . . ?
C53 C54 C56 119.3(2) . . ?
C55 C54 C56 119.4(2) . . ?
C54 C55 C50 122.5(2) . . ?
C54 C55 H55 118.7 . . ?
C50 C55 H55 118.7 . . ?
F1A C56 F2A 109.3(9) . . ?
F7A C56 F9A 108.7(13) . . ?
F1A C56 F3A 106.5(10) . . ?
F2A C56 F3A 106.2(10) . . ?
F7A C56 F8A 107.0(15) . . ?
F9A C56 F8A 103.7(14) . . ?
F6A C56 F5A 107.4(9) . . ?
F6A C56 F4A 103.3(8) . . ?
F5A C56 F4A 103.2(8) . . ?
F6A C56 C54 114.3(6) . . ?
F7A C56 C54 114.2(15) . . ?
F1A C56 C54 112.8(10) . . ?
F2A C56 C54 111.1(10) . . ?
F9A C56 C54 112.5(13) . . ?
F3A C56 C54 110.6(11) . . ?
F8A C56 C54 110.1(17) . . ?
F5A C56 C54 114.4(8) . . ?
F4A C56 C54 113.2(6) . . ?
F8 C57 F7 107.5(3) . . ?
F8 C57 F9 105.7(3) . . ?
F7 C57 F9 105.8(3) . . ?
F8 C57 C52 113.4(2) . . ?
F7 C57 C52 111.9(3) . . ?
F9 C57 C52 112.1(3) . . ?
C59 C58 C63 115.7(2) . . ?
C59 C58 B1 121.7(2) . . ?
C63 C58 B1 122.3(2) . . ?
C60 C59 C58 122.4(3) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C61 C60 C59 121.0(3) . . ?
C61 C60 C65 119.7(3) . . ?
C59 C60 C65 119.3(3) . . ?
C60 C61 C62 117.7(3) . . ?
C60 C61 H61 121.1 . . ?
C62 C61 H61 121.1 . . ?
C61 C62 C63 121.4(3) . . ?
C61 C62 C64 119.5(3) . . ?
C63 C62 C64 119.1(3) . . ?
C62 C63 C58 121.8(3) . . ?
C62 C63 H63 119.1 . . ?
C58 C63 H63 119.1 . . ?
F1D C64 F2D 107.1(10) . . ?
F7D C64 F9D 109.9(11) . . ?
F6D C64 F5D 109.7(9) . . ?
F1D C64 F3D 108.1(8) . . ?
F2D C64 F3D 104.0(9) . . ?
F7D C64 F8D 109.3(14) . . ?
F9D C64 F8D 100.2(11) . . ?
F6D C64 F4D 104.2(5) . . ?
F5D C64 F4D 99.9(9) . . ?
F6D C64 C62 119.8(4) . . ?
F7D C64 C62 119.5(13) . . ?
F1D C64 C62 113.6(9) . . ?
F2D C64 C62 111.6(8) . . ?
F9D C64 C62 109.2(11) . . ?
F5D C64 C62 110.8(10) . . ?
F3D C64 C62 111.9(5) . . ?
F8D C64 C62 107.0(7) . . ?
F4D C64 C62 110.3(6) . . ?
F9C C65 F8C 106.7(14) . . ?
F1C C65 F2C 105.8(12) . . ?
F5C C65 F4C 108.2(12) . . ?
F1C C65 F3C 107.0(12) . . ?
F2C C65 F3C 106.5(9) . . ?
F5C C65 F6C 107.1(10) . . ?
F4C C65 F6C 104.5(12) . . ?
F9C C65 F7C 106.3(14) . . ?
F8C C65 F7C 106.1(13) . . ?
F5C C65 C60 115.8(8) . . ?
F9C C65 C60 114.7(14) . . ?
F8C C65 C60 114.8(12) . . ?
F1C C65 C60 112.9(13) . . ?
F2C C65 C60 111.5(10) . . ?
F4C C65 C60 111.4(12) . . ?
F3C C65 C60 112.6(9) . . ?
F6C C65 C60 109.2(9) . . ?
F7C C65 C60 107.6(12) . . ?
C33 P3 C31 101.4(2) . . ?
C33 P3 C32 101.6(3) . . ?
C31 P3 C32 101.0(2) . . ?
C33 P3 Ir2 112.9(3) . . ?
C31 P3 Ir2 114.5(3) . . ?
C32 P3 Ir2 122.6(4) . . ?
C33 P3 Ir1 117.07(17) . . ?
C31 P3 Ir1 119.90(16) . . ?
C32 P3 Ir1 113.20(14) . . ?
C21 Si3 C19 107.5(2) . . ?
C21 Si3 C20 110.69(19) . . ?
C19 Si3 C20 109.1(2) . . ?
C21 Si3 C8 113.25(18) . . ?
C19 Si3 C8 108.11(15) . . ?
C20 Si3 C8 108.13(17) . . ?
P2 Ir1 P1 99.71(4) . . ?
P2 Ir1 P3 100.22(4) . . ?
P1 Ir1 P3 97.38(4) . . ?
P2 Ir1 Sn1 151.45(4) . . ?
P1 Ir1 Sn1 103.07(2) . . ?
P3 Ir1 Sn1 93.73(2) . . ?
P2 Ir1 H101 86(2) . . ?
P1 Ir1 H101 88(2) . . ?
P3 Ir1 H101 171(2) . . ?
Sn1 Ir1 H101 78(2) . . ?
P2 Ir1 H102 82(2) . . ?
P1 Ir1 H102 171(2) . . ?
P3 Ir1 H102 90(2) . . ?
Sn1 Ir1 H102 73(2) . . ?
H101 Ir1 H102 84(3) . . ?
P1 Ir2 P3 110.9(6) . . ?
P1 Ir2 P2 110.0(5) . . ?
P3 Ir2 P2 102.9(2) . . ?
P1 Ir2 Sn1 104.9(2) . . ?
P3 Ir2 Sn1 90.0(3) . . ?
P2 Ir2 Sn1 134.8(7) . . ?
P1 Ir2 H101 93(2) . . ?
P3 Ir2 H101 152(2) . . ?
P2 Ir2 H101 82(2) . . ?
Sn1 Ir2 H101 69(2) . . ?
P1 Ir2 H102 161.2(19) . . ?
P3 Ir2 H102 84.7(19) . . ?
P2 Ir2 H102 75.0(18) . . ?
Sn1 Ir2 H102 63.3(18) . . ?
H101 Ir2 H102 70(3) . . ?

_refine_diff_density_max         3.020
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_ma189_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2208292'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H12 B F24, C33 H81 Ge Ir N2 P3 Si4 [+ solvent]'
_chemical_formula_sum            'C65 H93 B F24 Ge Ir N2 P3 Si4 [+ solvent]'
_chemical_formula_weight         1839.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ge Ge 0.1547 1.8001 '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'
H H 0.0000 0.0000 '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                   14.1173(3)
_cell_length_b                   14.5184(3)
_cell_length_c                   21.7431(5)
_cell_angle_alpha                95.2730(10)
_cell_angle_beta                 93.8510(10)
_cell_angle_gamma                96.0900(10)
_cell_volume                     4399.24(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      27.42

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    2.048
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            97899
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.418
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             20087
_reflns_number_gt                17231
_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.

 Solvent n-pentane were squeezed by using PLATON v1.17.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+13.0371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20087
_refine_ls_number_parameters     939
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Ge1 Ge 0.03640(3) 0.83310(3) 0.23804(2) 0.01681(9) Uani 1 1 d . . . . .
P1 P 0.18221(9) 0.74254(10) 0.35612(5) 0.0330(3) Uani 1 1 d . . . . .
Si1 Si 0.23429(8) 0.79054(8) 0.08793(5) 0.0229(2) Uani 1 1 d . . . . .
F1 F 0.37606(18) 0.27576(18) 0.55343(12) 0.0335(6) Uani 1 1 d . . . . .
N1 N 0.0898(3) 0.9505(3) 0.23904(18) 0.0343(9) Uani 1 1 d . . . . .
H100 H 0.086(4) 0.984(4) 0.204(3) 0.051 Uiso 1 1 d . U . . .
C1 C -0.0156(3) 0.8104(2) 0.15161(17) 0.0158(7) Uani 1 1 d . . . . .
P2 P -0.03403(9) 0.59875(7) 0.35524(5) 0.0298(3) Uani 1 1 d . . . . .
Si2 Si 0.10984(8) 0.59372(7) 0.10705(5) 0.0186(2) Uani 1 1 d . . . . .
F2 F 0.4242(2) 0.39608(17) 0.61735(12) 0.0355(6) Uani 1 1 d . . . . .
N2 N 0.1332(4) 1.0076(3) 0.2931(2) 0.0472(12) Uani 1 1 d D . . . .
H101 H 0.097(4) 1.060(3) 0.299(3) 0.071 Uiso 1 1 d D U . . .
H102 H 0.2000(17) 1.029(4) 0.297(3) 0.071 Uiso 1 1 d D U . . .
C2 C -0.1057(3) 0.8376(2) 0.13489(17) 0.0184(8) Uani 1 1 d . . . . .
C3 C -0.1403(3) 0.8250(3) 0.07254(18) 0.0197(8) Uani 1 1 d . . . . .
H3 H -0.200525 0.845073 0.061502 0.024 Uiso 1 1 calc R U . . .
Si4 Si -0.19598(9) 0.99833(8) 0.17511(6) 0.0281(3) Uani 1 1 d . . . . .
F4 F 0.8011(2) 0.5282(2) 0.56329(19) 0.0630(7) Uani 1 1 d . . . . .
C4 C -0.0906(3) 0.7846(3) 0.02587(18) 0.0201(8) Uani 1 1 d . . . . .
F5 F 0.7596(3) 0.5909(2) 0.48395(15) 0.0584(9) Uani 1 1 d . . . . .
C5 C -0.0035(3) 0.7552(2) 0.04401(17) 0.0169(7) Uani 1 1 d . . . . .
H5 H 0.031448 0.726373 0.013256 0.020 Uiso 1 1 calc R U . . .
F6 F 0.6911(2) 0.6188(2) 0.56491(16) 0.0559(9) Uani 1 1 d . . . . .
C6 C 0.0357(3) 0.7664(2) 0.10625(17) 0.0151(7) Uani 1 1 d . . . . .
F7 F 0.6527(3) 0.0392(2) 0.51935(16) 0.0760(13) Uani 1 1 d . . . . .
C7 C 0.1285(3) 0.7267(2) 0.12146(17) 0.0163(7) Uani 1 1 d . . . . .
H7 H 0.141207 0.740222 0.167380 0.020 Uiso 1 1 calc R U . . .
F8 F 0.7085(3) -0.0573(3) 0.45402(19) 0.0774(13) Uani 1 1 d . . . . .
C8 C -0.1698(3) 0.8741(3) 0.18280(18) 0.0195(8) Uani 1 1 d . . . . .
H8 H -0.130744 0.877591 0.223215 0.023 Uiso 1 1 calc R U . . .
F9 F 0.5725(2) -0.0866(2) 0.48552(14) 0.0491(8) Uani 1 1 d . . . . .
C9 C -0.1319(3) 0.7731(3) -0.04161(18) 0.0221(8) Uani 1 1 d . . . . .
F10 F 0.4496(2) -0.13174(18) 0.26247(14) 0.0476(8) Uani 1 1 d . . . . .
C10 C -0.1492(4) 0.8694(3) -0.0612(2) 0.0365(11) Uani 1 1 d . . . . .
H10A H -0.171135 0.863441 -0.105298 0.055 Uiso 1 1 calc R U . . .
H10B H -0.089504 0.911341 -0.054222 0.055 Uiso 1 1 calc R U . . .
H10C H -0.197895 0.894805 -0.036716 0.055 Uiso 1 1 calc R U . . .
F11 F 0.36317(19) -0.0201(2) 0.25276(14) 0.0442(7) Uani 1 1 d . . . . .
Ir1 Ir 0.02093(2) 0.73772(2) 0.31924(2) 0.01550(5) Uani 1 1 d D . . . .
C11 C -0.0652(3) 0.7292(3) -0.08548(19) 0.0275(9) Uani 1 1 d . . . . .
H11A H -0.092603 0.726924 -0.128295 0.041 Uiso 1 1 calc R U . . .
H11B H -0.057600 0.665945 -0.075272 0.041 Uiso 1 1 calc R U . . .
H11C H -0.002745 0.766704 -0.080984 0.041 Uiso 1 1 calc R U . . .
F12 F 0.4919(2) -0.0218(2) 0.20684(12) 0.0427(7) Uani 1 1 d . . . . .
C12 C -0.2278(3) 0.7100(4) -0.0463(2) 0.0355(11) Uani 1 1 d . . . . .
H12A H -0.255174 0.701800 -0.089314 0.053 Uiso 1 1 calc R U . . .
H12B H -0.272137 0.738838 -0.019745 0.053 Uiso 1 1 calc R U . . .
H12C H -0.216913 0.649135 -0.032734 0.053 Uiso 1 1 calc R U . . .
F13 F 0.2186(2) 0.2211(3) 0.23125(15) 0.0629(10) Uani 1 1 d . . . . .
C13 C 0.2388(4) 0.9175(3) 0.1138(3) 0.0382(11) Uani 1 1 d . . . . .
H13A H 0.292656 0.951743 0.096510 0.057 Uiso 1 1 calc R U . . .
H13B H 0.246940 0.927009 0.159179 0.057 Uiso 1 1 calc R U . . .
H13C H 0.179089 0.940272 0.099416 0.057 Uiso 1 1 calc R U . . .
F14 F 0.21316(19) 0.2332(2) 0.32834(14) 0.0434(7) Uani 1 1 d . . . . .
C14 C 0.2267(4) 0.7800(4) 0.0014(2) 0.0398(12) Uani 1 1 d . . . . .
H14A H 0.217852 0.714083 -0.014536 0.060 Uiso 1 1 calc R U . . .
H14B H 0.285838 0.809964 -0.012608 0.060 Uiso 1 1 calc R U . . .
H14C H 0.172419 0.810536 -0.014001 0.060 Uiso 1 1 calc R U . . .
F15 F 0.1699(2) 0.3415(2) 0.2758(2) 0.0746(13) Uani 1 1 d . . . . .
C15 C 0.3459(3) 0.7456(4) 0.1172(3) 0.0384(11) Uani 1 1 d . . . . .
H15A H 0.345923 0.680735 0.100192 0.058 Uiso 1 1 calc R U . . .
H15B H 0.349009 0.749093 0.162555 0.058 Uiso 1 1 calc R U . . .
H15C H 0.401426 0.783382 0.104341 0.058 Uiso 1 1 calc R U . . .
F16 F 0.4345(2) 0.60885(18) 0.25780(15) 0.0472(8) Uani 1 1 d . . . . .
C16 C 0.1275(3) 0.5500(3) 0.02526(19) 0.0258(9) Uani 1 1 d . . . . .
H16A H 0.088169 0.581290 -0.003350 0.039 Uiso 1 1 calc R U . . .
H16B H 0.108654 0.482705 0.018842 0.039 Uiso 1 1 calc R U . . .
H16C H 0.194958 0.563240 0.017515 0.039 Uiso 1 1 calc R U . . .
F17 F 0.4460(2) 0.5252(2) 0.17418(13) 0.0487(8) Uani 1 1 d . . . . .
C17 C 0.1955(4) 0.5403(3) 0.1589(2) 0.0338(11) Uani 1 1 d . . . . .
H17A H 0.191473 0.473270 0.146516 0.051 Uiso 1 1 calc R U . . .
H17B H 0.179138 0.550645 0.201852 0.051 Uiso 1 1 calc R U . . .
H17C H 0.260655 0.569025 0.155299 0.051 Uiso 1 1 calc R U . . .
F18 F 0.5692(2) 0.5641(2) 0.23810(19) 0.0630(7) Uani 1 1 d . . . . .
C18 C -0.0133(3) 0.5523(3) 0.1268(2) 0.0255(9) Uani 1 1 d . . . . .
H18A H -0.060368 0.572832 0.097279 0.038 Uiso 1 1 calc R U . . .
H18B H -0.023026 0.578250 0.168801 0.038 Uiso 1 1 calc R U . . .
H18C H -0.021174 0.484189 0.124542 0.038 Uiso 1 1 calc R U . . .
F19 F 0.7369(2) 0.2671(3) 0.14427(13) 0.0568(9) Uani 1 1 d . . . . .
C19 C -0.2346(3) 0.6639(3) 0.1705(2) 0.0281(9) Uani 1 1 d . . . . .
H19A H -0.221740 0.656071 0.126747 0.042 Uiso 1 1 calc R U . . .
H19B H -0.284863 0.615704 0.178725 0.042 Uiso 1 1 calc R U . . .
H19C H -0.176199 0.658474 0.196371 0.042 Uiso 1 1 calc R U . . .
F20 F 0.7750(2) 0.4116(2) 0.17433(14) 0.0522(9) Uani 1 1 d . . . . .
C20 C -0.3115(3) 0.7900(3) 0.2705(2) 0.0339(11) Uani 1 1 d . . . . .
H20A H -0.326299 0.853356 0.282258 0.051 Uiso 1 1 calc R U . . .
H20B H -0.259375 0.775340 0.298790 0.051 Uiso 1 1 calc R U . . .
H20C H -0.368294 0.745777 0.273103 0.051 Uiso 1 1 calc R U . . .
F21 F 0.8840(2) 0.3212(2) 0.16327(13) 0.0432(7) Uani 1 1 d . . . . .
C21 C -0.3805(3) 0.7913(4) 0.1352(3) 0.0433(12) Uani 1 1 d . . . . .
H21A H -0.362388 0.785334 0.092362 0.065 Uiso 1 1 calc R U . . .
H21B H -0.403444 0.852020 0.144437 0.065 Uiso 1 1 calc R U . . .
H21C H -0.431323 0.741752 0.140308 0.065 Uiso 1 1 calc R U . . .
F22 F 0.9907(3) 0.3110(2) 0.41602(19) 0.0787(13) Uani 1 1 d . . . . .
C22 C -0.0801(4) 1.0748(3) 0.1760(3) 0.0548(17) Uani 1 1 d . . . . .
H22A H -0.042515 1.050614 0.143125 0.082 Uiso 1 1 calc R U . . .
H22B H -0.044112 1.075656 0.216251 0.082 Uiso 1 1 calc R U . . .
H22C H -0.093003 1.138252 0.169134 0.082 Uiso 1 1 calc R U . . .
F23 F 1.0020(3) 0.1954(3) 0.35095(16) 0.0810(14) Uani 1 1 d . . . . .
B1 B 0.5863(3) 0.2836(3) 0.36604(19) 0.0159(8) Uani 1 1 d . . . . .
C23 C -0.2595(3) 1.0404(3) 0.2424(2) 0.0321(10) Uani 1 1 d . . . . .
H23A H -0.270984 1.105229 0.239119 0.048 Uiso 1 1 calc R U . . .
H23B H -0.220264 1.036467 0.280790 0.048 Uiso 1 1 calc R U . . .
H23C H -0.320655 1.001742 0.242754 0.048 Uiso 1 1 calc R U . . .
F24 F 0.9158(2) 0.1812(3) 0.42447(18) 0.0629(10) Uani 1 1 d . . . . .
C24 C -0.2685(6) 1.0130(4) 0.1027(3) 0.065(2) Uani 1 1 d . . . . .
H24A H -0.229275 1.006534 0.067365 0.098 Uiso 1 1 calc R U . . .
H24B H -0.290509 1.074955 0.105856 0.098 Uiso 1 1 calc R U . . .
H24C H -0.323770 0.965392 0.096776 0.098 Uiso 1 1 calc R U . . .
C25 C 0.2595(4) 0.8500(5) 0.3492(3) 0.068(2) Uani 1 1 d . . . . .
H25A H 0.263134 0.859450 0.305322 0.103 Uiso 1 1 calc R U . . .
H25B H 0.323599 0.845419 0.368035 0.103 Uiso 1 1 calc R U . . .
H25C H 0.232986 0.902822 0.370519 0.103 Uiso 1 1 calc R U . . .
C26 C 0.2516(4) 0.6610(5) 0.3163(3) 0.0629(13) Uani 1 1 d . . . . .
H26A H 0.250634 0.671234 0.272390 0.094 Uiso 1 1 calc R U . . .
H26B H 0.223965 0.597267 0.320465 0.094 Uiso 1 1 calc R U . . .
H26C H 0.317641 0.670497 0.334663 0.094 Uiso 1 1 calc R U . . .
C27 C 0.2117(4) 0.7253(4) 0.4361(2) 0.0361(11) Uani 1 1 d . . . . .
H27A H 0.187346 0.661883 0.443597 0.054 Uiso 1 1 calc R U . . .
H27B H 0.182569 0.770184 0.463149 0.054 Uiso 1 1 calc R U . . .
H27C H 0.281273 0.734386 0.444805 0.054 Uiso 1 1 calc R U . . .
C28 C 0.0213(6) 0.5004(4) 0.3193(3) 0.072(2) Uani 1 1 d . . . . .
H28A H 0.002043 0.491413 0.274852 0.107 Uiso 1 1 calc R U . . .
H28B H 0.000334 0.443868 0.338377 0.107 Uiso 1 1 calc R U . . .
H28C H 0.090974 0.513504 0.325624 0.107 Uiso 1 1 calc R U . . .
C29 C -0.0191(4) 0.5763(3) 0.4357(2) 0.0338(10) Uani 1 1 d . . . . .
H29A H -0.048646 0.513412 0.440383 0.051 Uiso 1 1 calc R U . . .
H29B H -0.049826 0.621857 0.461306 0.051 Uiso 1 1 calc R U . . .
H29C H 0.049130 0.581575 0.448921 0.051 Uiso 1 1 calc R U . . .
C30 C -0.1582(4) 0.5639(4) 0.3370(3) 0.0606(19) Uani 1 1 d . . . . .
H30A H -0.173462 0.564553 0.292447 0.091 Uiso 1 1 calc R U . . .
H30B H -0.195245 0.607116 0.359889 0.091 Uiso 1 1 calc R U . . .
H30C H -0.174370 0.500895 0.348759 0.091 Uiso 1 1 calc R U . . .
C31 C 0.0727(4) 0.9286(5) 0.4391(3) 0.0629(13) Uani 1 1 d . . . . .
H31A H 0.118006 0.954832 0.411381 0.094 Uiso 1 1 calc R U . . .
H31B H 0.106239 0.893928 0.468686 0.094 Uiso 1 1 calc R U . . .
H31C H 0.044430 0.979153 0.461720 0.094 Uiso 1 1 calc R U . . .
C32 C -0.0987(4) 0.8105(4) 0.4523(2) 0.0392(12) Uani 1 1 d . . . . .
H32A H -0.157408 0.775003 0.432333 0.059 Uiso 1 1 calc R U . . .
H32B H -0.114942 0.864703 0.478084 0.059 Uiso 1 1 calc R U . . .
H32C H -0.064752 0.770919 0.478197 0.059 Uiso 1 1 calc R U . . .
C33 C -0.0909(4) 0.9357(3) 0.3620(2) 0.0357(11) Uani 1 1 d . . . . .
H33A H -0.052535 0.970644 0.334108 0.053 Uiso 1 1 calc R U . . .
H33B H -0.107705 0.978537 0.395983 0.053 Uiso 1 1 calc R U . . .
H33C H -0.149374 0.904525 0.338957 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6902(3) 0.2933(2) 0.33599(17) 0.0167(7) Uani 1 1 d . . . . .
C35 C 0.7024(3) 0.3088(2) 0.27447(17) 0.0177(8) Uani 1 1 d . . . . .
H35 H 0.648985 0.321737 0.249043 0.021 Uiso 1 1 calc R U . . .
C36 C 0.7905(3) 0.3060(3) 0.24891(18) 0.0203(8) Uani 1 1 d . . . . .
C37 C 0.8692(3) 0.2834(3) 0.28352(19) 0.0242(9) Uani 1 1 d . . . . .
H37 H 0.928671 0.279783 0.265956 0.029 Uiso 1 1 calc R U . . .
C38 C 0.8587(3) 0.2661(3) 0.34495(18) 0.0210(8) Uani 1 1 d . . . . .
C39 C 0.7716(3) 0.2729(3) 0.37033(18) 0.0193(8) Uani 1 1 d . . . . .
H39 H 0.767092 0.263288 0.412718 0.023 Uiso 1 1 calc R U . . .
C40 C 0.9412(3) 0.2398(3) 0.3831(2) 0.0259(9) Uani 1 1 d . . . . .
C41 C 0.7967(3) 0.3268(3) 0.1830(2) 0.0291(10) Uani 1 1 d . . . . .
C42 C 0.5023(3) 0.3280(2) 0.32634(16) 0.0166(7) Uani 1 1 d . . . . .
C43 C 0.4065(3) 0.2893(3) 0.32063(17) 0.0188(8) Uani 1 1 d . . . . .
H43 H 0.389558 0.233867 0.339279 0.023 Uiso 1 1 calc R U . . .
C44 C 0.3353(3) 0.3295(3) 0.28850(19) 0.0225(8) Uani 1 1 d . . . . .
C45 C 0.3575(3) 0.4103(3) 0.25984(19) 0.0240(9) Uani 1 1 d . . . . .
H45 H 0.309515 0.436966 0.236925 0.029 Uiso 1 1 calc R U . . .
C46 C 0.4509(3) 0.4505(3) 0.26570(18) 0.0214(8) Uani 1 1 d . . . . .
C47 C 0.5220(3) 0.4112(2) 0.29899(17) 0.0180(8) Uani 1 1 d . . . . .
H47 H 0.585425 0.441639 0.303220 0.022 Uiso 1 1 calc R U . . .
C48 C 0.4762(3) 0.5365(3) 0.2339(2) 0.0268(9) Uani 1 1 d . . . . .
C49 C 0.2350(3) 0.2827(3) 0.2815(2) 0.0301(10) Uani 1 1 d . . . . .
C50 C 0.5912(3) 0.3382(2) 0.43618(17) 0.0164(7) Uani 1 1 d . . . . .
C51 C 0.6550(3) 0.4177(2) 0.45558(18) 0.0180(8) Uani 1 1 d . . . . .
H51 H 0.701560 0.437958 0.428711 0.022 Uiso 1 1 calc R U . . .
C52 C 0.6523(3) 0.4678(2) 0.51293(18) 0.0190(8) Uani 1 1 d . . . . .
C53 C 0.5858(3) 0.4409(3) 0.55432(17) 0.0192(8) Uani 1 1 d . . . . .
H53 H 0.583985 0.475528 0.593397 0.023 Uiso 1 1 calc R U . . .
C54 C 0.5220(3) 0.3614(3) 0.53636(18) 0.0181(8) Uani 1 1 d . . . . .
C55 C 0.5245(3) 0.3120(2) 0.47846(17) 0.0171(7) Uani 1 1 d . . . . .
H55 H 0.479595 0.258615 0.467159 0.021 Uiso 1 1 calc R U . . .
C56 C 0.4546(3) 0.3269(3) 0.58094(19) 0.0234(8) Uani 1 1 d . . . . .
C57 C 0.7246(3) 0.5505(3) 0.5322(2) 0.0276(9) Uani 1 1 d . . . . .
C58 C 0.5630(3) 0.1702(2) 0.36740(17) 0.0155(7) Uani 1 1 d . . . . .
C59 C 0.5980(3) 0.1245(2) 0.41698(18) 0.0178(8) Uani 1 1 d . . . . .
H59 H 0.628835 0.160736 0.452763 0.021 Uiso 1 1 calc R U . . .
C60 C 0.5892(3) 0.0278(3) 0.41540(19) 0.0215(8) Uani 1 1 d . . . . .
C61 C 0.5427(3) -0.0276(3) 0.36475(19) 0.0222(8) Uani 1 1 d . . . . .
H61 H 0.535660 -0.093503 0.363786 0.027 Uiso 1 1 calc R U . . .
C62 C 0.5068(3) 0.0158(3) 0.31557(19) 0.0214(8) Uani 1 1 d . . . . .
C63 C 0.5185(3) 0.1123(3) 0.31641(18) 0.0188(8) Uani 1 1 d . . . . .
H63 H 0.495391 0.139760 0.281154 0.023 Uiso 1 1 calc R U . . .
C64 C 0.4540(3) -0.0395(3) 0.2599(2) 0.0300(10) Uani 1 1 d . . . . .
C65 C 0.6316(3) -0.0173(3) 0.4682(2) 0.0322(10) Uani 1 1 d . . . . .
P3 P -0.02267(8) 0.84950(8) 0.39318(5) 0.0261(2) Uani 1 1 d . . . . .
Si3 Si -0.27437(8) 0.78116(8) 0.18921(6) 0.0239(2) Uani 1 1 d . . . . .
F3 F 0.4952(2) 0.27165(18) 0.61956(12) 0.0364(6) Uani 1 1 d . . . . .
H103 H 0.046(4) 0.666(3) 0.2587(17) 0.050(16) Uiso 1 1 d D . . . .
H104 H -0.087(2) 0.731(4) 0.283(3) 0.066(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
Ge1 N1 1.786(4) . ?
Ge1 C1 1.957(4) . ?
Ge1 Ir1 2.3493(4) . ?
P1 C27 1.806(5) . ?
P1 C26 1.811(5) . ?
P1 C25 1.831(6) . ?
P1 Ir1 2.3544(12) . ?
Si1 C15 1.864(5) . ?
Si1 C14 1.868(5) . ?
Si1 C13 1.870(5) . ?
Si1 C7 1.897(4) . ?
F1 C56 1.339(5) . ?
N1 N2 1.436(5) . ?
N1 H100 0.94(6) . ?
C1 C2 1.406(5) . ?
C1 C6 1.408(5) . ?
P2 C30 1.780(6) . ?
P2 C29 1.811(4) . ?
P2 C28 1.836(6) . ?
P2 Ir1 2.3075(11) . ?
Si2 C18 1.869(4) . ?
Si2 C17 1.873(4) . ?
Si2 C16 1.874(4) . ?
Si2 C7 1.914(4) . ?
F2 C56 1.345(4) . ?
N2 H101 0.97(2) . ?
N2 H102 0.96(2) . ?
C2 C3 1.399(6) . ?
C2 C8 1.521(5) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
Si4 C23 1.856(4) . ?
Si4 C24 1.861(6) . ?
Si4 C22 1.876(5) . ?
Si4 C8 1.899(4) . ?
F4 C57 1.321(5) . ?
C4 C5 1.388(5) . ?
C4 C9 1.530(5) . ?
F5 C57 1.345(5) . ?
C5 C6 1.416(5) . ?
C5 H5 0.9500 . ?
F6 C57 1.315(5) . ?
C6 C7 1.515(5) . ?
F7 C65 1.316(6) . ?
C7 H7 1.0000 . ?
F8 C65 1.325(5) . ?
C8 Si3 1.913(4) . ?
C8 H8 1.0000 . ?
F9 C65 1.336(5) . ?
C9 C11 1.529(5) . ?
C9 C10 1.538(6) . ?
C9 C12 1.544(6) . ?
F10 C64 1.341(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F11 C64 1.344(5) . ?
Ir1 P3 2.3372(10) . ?
Ir1 H103 1.684(19) . ?
Ir1 H104 1.662(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
F12 C64 1.338(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F13 C49 1.336(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F14 C49 1.334(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F15 C49 1.327(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F16 C48 1.339(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F17 C48 1.329(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F18 C48 1.326(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F19 C41 1.338(6) . ?
C19 Si3 1.866(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F20 C41 1.327(5) . ?
C20 Si3 1.875(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F21 C41 1.341(5) . ?
C21 Si3 1.868(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
F22 C40 1.309(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F23 C40 1.325(5) . ?
B1 C42 1.642(6) . ?
B1 C34 1.642(5) . ?
B1 C50 1.647(5) . ?
B1 C58 1.647(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
F24 C40 1.334(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 P3 1.847(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 P3 1.820(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 P3 1.810(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.396(5) . ?
C34 C39 1.402(6) . ?
C35 C36 1.400(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(6) . ?
C36 C41 1.497(6) . ?
C37 C38 1.397(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(5) . ?
C38 C40 1.487(6) . ?
C39 H39 0.9500 . ?
C42 C43 1.400(5) . ?
C42 C47 1.405(5) . ?
C43 C44 1.394(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(6) . ?
C44 C49 1.496(6) . ?
C45 C46 1.376(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.399(6) . ?
C46 C48 1.505(6) . ?
C47 H47 0.9500 . ?
C50 C51 1.400(5) . ?
C50 C55 1.407(5) . ?
C51 C52 1.390(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.394(5) . ?
C52 C57 1.500(5) . ?
C53 C54 1.395(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(5) . ?
C54 C56 1.485(5) . ?
C55 H55 0.9500 . ?
C56 F3 1.354(5) . ?
C58 C63 1.398(5) . ?
C58 C59 1.406(5) . ?
C59 C60 1.393(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.384(6) . ?
C60 C65 1.495(6) . ?
C61 C62 1.384(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.392(5) . ?
C62 C64 1.496(6) . ?
C63 H63 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
N1 Ge1 C1 99.97(16) . . ?
N1 Ge1 Ir1 130.02(13) . . ?
C1 Ge1 Ir1 129.81(10) . . ?
C27 P1 C26 101.3(3) . . ?
C27 P1 C25 100.7(3) . . ?
C26 P1 C25 98.6(4) . . ?
C27 P1 Ir1 119.62(17) . . ?
C26 P1 Ir1 116.5(2) . . ?
C25 P1 Ir1 116.7(2) . . ?
C15 Si1 C14 109.3(2) . . ?
C15 Si1 C13 109.9(2) . . ?
C14 Si1 C13 106.4(2) . . ?
C15 Si1 C7 108.9(2) . . ?
C14 Si1 C7 113.9(2) . . ?
C13 Si1 C7 108.3(2) . . ?
N2 N1 Ge1 125.2(3) . . ?
N2 N1 H100 112(3) . . ?
Ge1 N1 H100 122(3) . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 Ge1 119.4(3) . . ?
C6 C1 Ge1 120.8(3) . . ?
C30 P2 C29 101.9(2) . . ?
C30 P2 C28 102.7(4) . . ?
C29 P2 C28 99.6(3) . . ?
C30 P2 Ir1 114.3(2) . . ?
C29 P2 Ir1 123.54(16) . . ?
C28 P2 Ir1 112.0(2) . . ?
C18 Si2 C17 107.1(2) . . ?
C18 Si2 C16 110.1(2) . . ?
C17 Si2 C16 107.3(2) . . ?
C18 Si2 C7 108.58(17) . . ?
C17 Si2 C7 110.83(18) . . ?
C16 Si2 C7 112.79(18) . . ?
N1 N2 H101 107(4) . . ?
N1 N2 H102 121(4) . . ?
H101 N2 H102 110(6) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C8 118.7(3) . . ?
C1 C2 C8 122.2(3) . . ?
C4 C3 C2 123.1(4) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C23 Si4 C24 108.6(3) . . ?
C23 Si4 C22 107.9(2) . . ?
C24 Si4 C22 107.5(3) . . ?
C23 Si4 C8 109.51(19) . . ?
C24 Si4 C8 114.1(2) . . ?
C22 Si4 C8 109.0(2) . . ?
C5 C4 C3 116.7(4) . . ?
C5 C4 C9 122.6(3) . . ?
C3 C4 C9 120.7(3) . . ?
C4 C5 C6 123.0(3) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 C7 123.0(3) . . ?
C5 C6 C7 118.5(3) . . ?
C6 C7 Si1 112.7(2) . . ?
C6 C7 Si2 110.0(2) . . ?
Si1 C7 Si2 118.04(19) . . ?
C6 C7 H7 104.9 . . ?
Si1 C7 H7 104.9 . . ?
Si2 C7 H7 104.9 . . ?
C2 C8 Si4 113.7(3) . . ?
C2 C8 Si3 109.1(3) . . ?
Si4 C8 Si3 118.6(2) . . ?
C2 C8 H8 104.6 . . ?
Si4 C8 H8 104.6 . . ?
Si3 C8 H8 104.6 . . ?
C11 C9 C4 112.4(3) . . ?
C11 C9 C10 108.9(3) . . ?
C4 C9 C10 108.8(3) . . ?
C11 C9 C12 108.8(3) . . ?
C4 C9 C12 108.4(3) . . ?
C10 C9 C12 109.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 Ir1 P3 103.28(4) . . ?
P2 Ir1 Ge1 150.43(3) . . ?
P3 Ir1 Ge1 97.43(3) . . ?
P2 Ir1 P1 97.63(5) . . ?
P3 Ir1 P1 97.60(4) . . ?
Ge1 Ir1 P1 100.32(3) . . ?
P2 Ir1 H103 82.1(18) . . ?
P3 Ir1 H103 172.1(18) . . ?
Ge1 Ir1 H103 75.5(18) . . ?
P1 Ir1 H103 87.2(18) . . ?
P2 Ir1 H104 85(2) . . ?
P3 Ir1 H104 89(2) . . ?
Ge1 Ir1 H104 74(2) . . ?
P1 Ir1 H104 172(2) . . ?
H103 Ir1 H104 85(3) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C42 B1 C34 113.7(3) . . ?
C42 B1 C50 104.9(3) . . ?
C34 B1 C50 112.3(3) . . ?
C42 B1 C58 112.4(3) . . ?
C34 B1 C58 102.6(3) . . ?
C50 B1 C58 111.2(3) . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 115.6(3) . . ?
C35 C34 B1 124.3(3) . . ?
C39 C34 B1 119.5(3) . . ?
C34 C35 C36 122.3(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 C41 121.2(4) . . ?
C35 C36 C41 118.0(4) . . ?
C36 C37 C38 118.2(4) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 120.3(4) . . ?
C39 C38 C40 120.1(4) . . ?
C37 C38 C40 119.6(4) . . ?
C38 C39 C34 122.7(4) . . ?
C38 C39 H39 118.6 . . ?
C34 C39 H39 118.6 . . ?
F22 C40 F23 107.2(4) . . ?
F22 C40 F24 104.5(4) . . ?
F23 C40 F24 103.3(4) . . ?
F22 C40 C38 113.1(4) . . ?
F23 C40 C38 114.4(4) . . ?
F24 C40 C38 113.4(3) . . ?
F20 C41 F19 106.8(4) . . ?
F20 C41 F21 106.5(4) . . ?
F19 C41 F21 106.1(4) . . ?
F20 C41 C36 112.3(3) . . ?
F19 C41 C36 111.7(4) . . ?
F21 C41 C36 112.9(4) . . ?
C43 C42 C47 115.9(3) . . ?
C43 C42 B1 122.8(3) . . ?
C47 C42 B1 121.2(3) . . ?
C44 C43 C42 122.3(4) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 120.6(4) . . ?
C43 C44 C49 119.9(4) . . ?
C45 C44 C49 119.4(4) . . ?
C46 C45 C44 118.1(4) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 C47 121.2(4) . . ?
C45 C46 C48 118.7(4) . . ?
C47 C46 C48 120.1(4) . . ?
C46 C47 C42 121.8(4) . . ?
C46 C47 H47 119.1 . . ?
C42 C47 H47 119.1 . . ?
F18 C48 F17 107.8(4) . . ?
F18 C48 F16 106.3(4) . . ?
F17 C48 F16 105.1(4) . . ?
F18 C48 C46 113.3(4) . . ?
F17 C48 C46 112.1(4) . . ?
F16 C48 C46 111.8(3) . . ?
F15 C49 F14 107.3(4) . . ?
F15 C49 F13 105.6(4) . . ?
F14 C49 F13 104.4(4) . . ?
F15 C49 C44 113.3(4) . . ?
F14 C49 C44 113.2(4) . . ?
F13 C49 C44 112.5(4) . . ?
C51 C50 C55 115.9(3) . . ?
C51 C50 B1 122.8(3) . . ?
C55 C50 B1 121.1(3) . . ?
C52 C51 C50 122.0(4) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C51 C52 C53 121.4(3) . . ?
C51 C52 C57 119.7(4) . . ?
C53 C52 C57 118.8(3) . . ?
C52 C53 C54 117.7(3) . . ?
C52 C53 H53 121.1 . . ?
C54 C53 H53 121.1 . . ?
C53 C54 C55 120.5(3) . . ?
C53 C54 C56 119.2(3) . . ?
C55 C54 C56 120.2(3) . . ?
C54 C55 C50 122.4(3) . . ?
C54 C55 H55 118.8 . . ?
C50 C55 H55 118.8 . . ?
F1 C56 F2 106.4(3) . . ?
F1 C56 F3 105.8(3) . . ?
F2 C56 F3 106.2(3) . . ?
F1 C56 C54 113.3(3) . . ?
F2 C56 C54 112.8(3) . . ?
F3 C56 C54 111.8(3) . . ?
F6 C57 F4 108.5(4) . . ?
F6 C57 F5 103.8(4) . . ?
F4 C57 F5 104.0(4) . . ?
F6 C57 C52 114.2(4) . . ?
F4 C57 C52 112.4(4) . . ?
F5 C57 C52 113.2(4) . . ?
C63 C58 C59 115.6(3) . . ?
C63 C58 B1 122.3(3) . . ?
C59 C58 B1 121.6(3) . . ?
C60 C59 C58 122.3(4) . . ?
C60 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
C61 C60 C59 120.7(4) . . ?
C61 C60 C65 119.3(4) . . ?
C59 C60 C65 120.0(4) . . ?
C62 C61 C60 118.2(3) . . ?
C62 C61 H61 120.9 . . ?
C60 C61 H61 120.9 . . ?
C61 C62 C63 121.0(4) . . ?
C61 C62 C64 121.1(4) . . ?
C63 C62 C64 117.9(4) . . ?
C62 C63 C58 122.2(4) . . ?
C62 C63 H63 118.9 . . ?
C58 C63 H63 118.9 . . ?
F12 C64 F10 106.7(3) . . ?
F12 C64 F11 105.3(4) . . ?
F10 C64 F11 106.2(3) . . ?
F12 C64 C62 113.1(3) . . ?
F10 C64 C62 113.4(4) . . ?
F11 C64 C62 111.6(3) . . ?
F7 C65 F8 109.0(5) . . ?
F7 C65 F9 103.9(4) . . ?
F8 C65 F9 103.9(4) . . ?
F7 C65 C60 114.0(4) . . ?
F8 C65 C60 112.5(4) . . ?
F9 C65 C60 112.8(4) . . ?
C33 P3 C32 100.7(2) . . ?
C33 P3 C31 98.9(3) . . ?
C32 P3 C31 102.5(3) . . ?
C33 P3 Ir1 114.77(16) . . ?
C32 P3 Ir1 118.31(17) . . ?
C31 P3 Ir1 118.55(19) . . ?
C19 Si3 C21 107.9(2) . . ?
C19 Si3 C20 108.9(2) . . ?
C21 Si3 C20 108.6(2) . . ?
C19 Si3 C8 108.80(18) . . ?
C21 Si3 C8 113.2(2) . . ?
C20 Si3 C8 109.40(19) . . ?

_refine_diff_density_max         1.721
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.116



####################################################################### 
# 
# 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_ma187_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2208297'
loop_
_audit_author_name
_audit_author_address
'Hartmut Schubert'
;Universtity of Tuebingen
Germany
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H12 B F24, C33 H79 Ge Ir P3 Si4 [+ solvent]'
_chemical_formula_sum            'C65 H91 B F24 Ge Ir P3 Si4 [+ solvent]'
_chemical_formula_weight         1809.29

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ge Ge 0.1547 1.8001 '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'
H H 0.0000 0.0000 '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                   14.2730(3)
_cell_length_b                   32.5399(8)
_cell_length_c                   37.8100(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.9900(10)
_cell_angle_gamma                90
_cell_volume                     17344.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9141
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.92

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             7296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.147
_exptl_absorpt_coefficient_mu    2.075
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            337314
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.257
_diffrn_reflns_theta_max         29.158
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             46453
_reflns_number_gt                31837
_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.

 Solvent n-pentane were squeezed by using PLATON v1.17.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+113.3615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         46451
_refine_ls_number_parameters     1890
_refine_ls_number_restraints     711
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.14028(9) 0.64303(5) 0.58148(4) 0.0224(3) Uani 1 1 d . . . . .
Si1 Si 0.11651(13) 0.49992(5) 0.68932(5) 0.0369(4) Uani 1 1 d . . . . .
F1 F 0.3329(3) -0.03829(13) 0.38736(12) 0.0600(7) Uani 1 1 d . . . . .
Ge2 Ge 0.17364(4) 0.12855(2) 0.61460(2) 0.01931(12) Uani 1 1 d . . . . .
P2 P -0.00618(11) 0.56099(5) 0.56004(4) 0.0286(3) Uani 1 1 d . . . . .
Si2 Si 0.31742(13) 0.52091(5) 0.66039(5) 0.0352(4) Uani 1 1 d . . . . .
F2 F 0.2498(3) 0.01648(14) 0.38463(14) 0.0662(14) Uani 1 1 d . . . . .
P3 P 0.07028(10) 0.66319(5) 0.54669(4) 0.0261(3) Uani 1 1 d . . . . .
Si3 Si 0.32490(12) 0.72064(5) 0.68334(5) 0.0326(4) Uani 1 1 d . . . . .
F3 F 0.3437(4) 0.00656(14) 0.34684(11) 0.0656(14) Uani 1 1 d . . . . .
C3 C 0.2436(3) 0.64843(16) 0.73584(14) 0.0190(11) Uani 1 1 d . . . . .
H3 H 0.252988 0.672692 0.749933 0.023 Uiso 1 1 calc R U . . .
Si4 Si 0.10284(12) 0.72377(5) 0.69784(5) 0.0305(4) Uani 1 1 d . . . . .
F4 F 0.5898(3) -0.03896(13) 0.48436(13) 0.0601(10) Uani 1 1 d . . . . .
C5 C 0.2411(4) 0.57543(16) 0.73106(16) 0.0239(12) Uani 1 1 d . . . . .
H5 H 0.249775 0.549172 0.742067 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2125(3) 0.57762(16) 0.69405(16) 0.0216(12) Uani 1 1 d . . . . .
Si7 Si 0.34523(11) 0.21918(5) 0.67259(5) 0.0280(4) Uani 1 1 d . . . . .
F7 F 0.8756(3) 0.11344(15) 0.42289(11) 0.0558(12) Uani 1 1 d . . . . .
C7 C 0.1981(4) 0.53830(16) 0.67196(17) 0.0272(13) Uani 1 1 d . . . . .
H7 H 0.161740 0.547469 0.648510 0.033 Uiso 1 1 calc R U . . .
Si8 Si 0.12544(11) 0.22716(5) 0.68935(4) 0.0251(3) Uani 1 1 d . . . . .
F8 F 0.8748(3) 0.17839(14) 0.41492(13) 0.0637(13) Uani 1 1 d . . . . .
C8 C 0.2042(3) 0.69471(16) 0.68239(15) 0.0201(11) Uani 1 1 d . . . . .
H8 H 0.181660 0.689578 0.656376 0.024 Uiso 1 1 calc R U . . .
F9 F 0.9086(3) 0.13778(14) 0.37414(12) 0.0512(10) Uani 1 1 d . . . . .
C9 C 0.2875(4) 0.60580(18) 0.79282(15) 0.0266(13) Uani 1 1 d . . . . .
F10 F 0.5585(3) 0.09179(13) 0.28686(12) 0.0600(7) Uani 1 1 d . . . . .
C10 C 0.2955(5) 0.6475(2) 0.81230(16) 0.0334(14) Uani 1 1 d . . . . .
H10A H 0.343586 0.664411 0.803370 0.050 Uiso 1 1 calc R U . . .
H10B H 0.313826 0.643038 0.838084 0.050 Uiso 1 1 calc R U . . .
H10C H 0.234107 0.661614 0.807840 0.050 Uiso 1 1 calc R U . . .
F11 F 0.5185(3) 0.15502(14) 0.28311(10) 0.0522(11) Uani 1 1 d . . . . .
C11 C 0.2133(4) 0.5796(2) 0.80805(17) 0.0366(15) Uani 1 1 d . . . . .
H11A H 0.209083 0.552467 0.796704 0.055 Uiso 1 1 calc R U . . .
H11B H 0.151312 0.593217 0.803175 0.055 Uiso 1 1 calc R U . . .
H11C H 0.232112 0.576521 0.833968 0.055 Uiso 1 1 calc R U . . .
F12 F 0.6566(4) 0.1366(2) 0.27478(13) 0.0860(13) Uani 1 1 d . . . . .
C12 C 0.3842(4) 0.5843(2) 0.79991(18) 0.0375(15) Uani 1 1 d . . . . .
H12A H 0.379164 0.557068 0.788649 0.056 Uiso 1 1 calc R U . . .
H12B H 0.404160 0.581245 0.825784 0.056 Uiso 1 1 calc R U . . .
H12C H 0.431152 0.600734 0.789842 0.056 Uiso 1 1 calc R U . . .
F13 F 0.5480(3) 0.11022(13) 0.56662(11) 0.0484(10) Uani 1 1 d . . . . .
C13 C 0.0170(6) 0.5284(3) 0.7034(3) 0.076(3) Uani 1 1 d . . . . .
H13A H -0.026485 0.509002 0.712309 0.114 Uiso 1 1 calc R U . . .
H13B H -0.016996 0.543566 0.682967 0.114 Uiso 1 1 calc R U . . .
H13C H 0.041481 0.547729 0.722517 0.114 Uiso 1 1 calc R U . . .
F14 F 0.4120(3) 0.13753(14) 0.55222(10) 0.0480(11) Uani 1 1 d . . . . .
C14 C 0.1771(7) 0.4669(3) 0.7260(2) 0.080(3) Uani 1 1 d . . . . .
H14A H 0.131759 0.447065 0.732959 0.121 Uiso 1 1 calc R U . . .
H14B H 0.201922 0.484118 0.746596 0.121 Uiso 1 1 calc R U . . .
H14C H 0.229504 0.452251 0.717669 0.121 Uiso 1 1 calc R U . . .
F15 F 0.5205(4) 0.16988(14) 0.58603(10) 0.0718(16) Uani 1 1 d . . . . .
C15 C 0.0667(5) 0.4643(2) 0.6526(2) 0.052(2) Uani 1 1 d . . . . .
H15A H 0.025970 0.443961 0.661800 0.079 Uiso 1 1 calc R U . . .
H15B H 0.118598 0.450214 0.643396 0.079 Uiso 1 1 calc R U . . .
H15C H 0.029217 0.479990 0.633207 0.079 Uiso 1 1 calc R U . . .
F16 F 0.7705(2) 0.24468(10) 0.50860(10) 0.0362(9) Uani 1 1 d . . . . .
C16 C 0.4027(5) 0.5112(2) 0.7020(2) 0.0485(19) Uani 1 1 d . . . . .
H16A H 0.463558 0.502223 0.695715 0.073 Uiso 1 1 calc R U . . .
H16B H 0.377518 0.489695 0.716057 0.073 Uiso 1 1 calc R U . . .
H16C H 0.411965 0.536502 0.716147 0.073 Uiso 1 1 calc R U . . .
F17 F 0.6568(3) 0.28073(10) 0.52387(10) 0.0406(9) Uani 1 1 d . . . . .
C17 C 0.3052(5) 0.4737(2) 0.6321(2) 0.0461(18) Uani 1 1 d . . . . .
H17A H 0.366978 0.466397 0.625696 0.069 Uiso 1 1 calc R U . . .
H17B H 0.259847 0.478766 0.610289 0.069 Uiso 1 1 calc R U . . .
H17C H 0.282205 0.450986 0.645525 0.069 Uiso 1 1 calc R U . . .
F18 F 0.6712(2) 0.27448(10) 0.46872(9) 0.0325(8) Uani 1 1 d . . . . .
C18 C 0.3627(6) 0.5636(2) 0.6340(2) 0.057(2) Uani 1 1 d . . . . .
H18A H 0.419359 0.554290 0.624671 0.085 Uiso 1 1 calc R U . . .
H18B H 0.378778 0.587466 0.649615 0.085 Uiso 1 1 calc R U . . .
H18C H 0.313520 0.571324 0.614041 0.085 Uiso 1 1 calc R U . . .
F19 F 0.3727(3) 0.24626(13) 0.32009(11) 0.0560(12) Uani 1 1 d . . . . .
C19 C 0.4168(5) 0.6804(2) 0.6826(3) 0.062(3) Uani 1 1 d . . . . .
H19A H 0.477870 0.693406 0.680931 0.094 Uiso 1 1 calc R U . . .
H19B H 0.398618 0.662382 0.661925 0.094 Uiso 1 1 calc R U . . .
H19C H 0.422495 0.664124 0.704685 0.094 Uiso 1 1 calc R U . . .
F20 F 0.3682(3) 0.28585(12) 0.36456(12) 0.0578(12) Uani 1 1 d . . . . .
C20 C 0.3219(5) 0.75174(19) 0.64137(18) 0.0371(15) Uani 1 1 d . . . . .
H20A H 0.380601 0.767681 0.642775 0.056 Uiso 1 1 calc R U . . .
H20B H 0.267493 0.770475 0.638775 0.056 Uiso 1 1 calc R U . . .
H20C H 0.315999 0.733288 0.620657 0.056 Uiso 1 1 calc R U . . .
F21 F 0.2396(3) 0.26659(12) 0.33212(12) 0.0522(11) Uani 1 1 d . . . . .
C1 C 0.2003(3) 0.61664(15) 0.67802(13) 0.0173(10) Uani 1 1 d . . . . .
B1 B 0.5067(4) 0.13772(17) 0.42185(16) 0.0157(11) Uani 1 1 d . . . . .
Ir2 Ir 0.02654(2) 0.12310(2) 0.57764(2) 0.02049(5) Uani 1 1 d . . . . .
C21 C 0.3583(6) 0.7546(3) 0.7235(2) 0.062(2) Uani 1 1 d . . . . .
H21A H 0.421633 0.766096 0.723150 0.093 Uiso 1 1 calc R U . . .
H21B H 0.358482 0.738463 0.745338 0.093 Uiso 1 1 calc R U . . .
H21C H 0.312173 0.777023 0.722805 0.093 Uiso 1 1 calc R U . . .
C22 C 0.1282(6) 0.7456(2) 0.7441(2) 0.052(2) Uani 1 1 d . . . . .
H22A H 0.071585 0.759651 0.749659 0.078 Uiso 1 1 calc R U . . .
H22B H 0.180708 0.765240 0.745472 0.078 Uiso 1 1 calc R U . . .
H22C H 0.145635 0.723349 0.761310 0.078 Uiso 1 1 calc R U . . .
C23 C 0.0024(5) 0.6870(2) 0.6975(2) 0.0455(18) Uani 1 1 d . . . . .
H23A H -0.055276 0.702154 0.700271 0.068 Uiso 1 1 calc R U . . .
H23B H 0.017553 0.667436 0.717269 0.068 Uiso 1 1 calc R U . . .
H23C H -0.007755 0.672017 0.674705 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0671(7) 0.7661(3) 0.6652(2) 0.079(3) Uani 1 1 d . . . . .
H24A H 0.007281 0.778149 0.669772 0.118 Uiso 1 1 calc R U . . .
H24B H 0.058817 0.755059 0.640760 0.118 Uiso 1 1 calc R U . . .
H24C H 0.116535 0.787271 0.667825 0.118 Uiso 1 1 calc R U . . .
F25 F 0.9205(3) 0.35658(18) 0.56309(14) 0.0768(17) Uani 1 1 d . . . . .
C25 C -0.2052(4) 0.6243(2) 0.61560(17) 0.0375(15) Uani 1 1 d . . . . .
H25A H -0.270424 0.634637 0.610933 0.056 Uiso 1 1 calc R U . . .
H25B H -0.174369 0.633831 0.639144 0.056 Uiso 1 1 calc R U . . .
H25C H -0.205994 0.594149 0.615230 0.056 Uiso 1 1 calc R U . . .
F26 F 0.9038(3) 0.40218(17) 0.60278(12) 0.0671(15) Uani 1 1 d . . . . .
C26 C -0.2190(4) 0.63031(18) 0.54047(16) 0.0305(14) Uani 1 1 d . . . . .
H26A H -0.283169 0.640073 0.542063 0.046 Uiso 1 1 calc R U . . .
H26B H -0.220113 0.600453 0.537062 0.046 Uiso 1 1 calc R U . . .
H26C H -0.196254 0.643554 0.520129 0.046 Uiso 1 1 calc R U . . .
F27 F 0.8356(3) 0.41039(18) 0.54871(14) 0.0684(14) Uani 1 1 d . . . . .
C27 C -0.1556(4) 0.69804(19) 0.58431(17) 0.0343(14) Uani 1 1 d . . . . .
H27A H -0.223389 0.704467 0.582064 0.051 Uiso 1 1 calc R U . . .
H27B H -0.128955 0.711498 0.564938 0.051 Uiso 1 1 calc R U . . .
H27C H -0.122901 0.707949 0.607450 0.051 Uiso 1 1 calc R U . . .
C28 C 0.0975(5) 0.5278(2) 0.5657(2) 0.0460(19) Uani 1 1 d . . . . .
H28A H 0.081642 0.501858 0.552978 0.069 Uiso 1 1 calc R U . . .
H28B H 0.117563 0.522221 0.591221 0.069 Uiso 1 1 calc R U . . .
H28C H 0.149087 0.541399 0.555920 0.069 Uiso 1 1 calc R U . . .
C29 C -0.0965(5) 0.5276(2) 0.5741(2) 0.0448(18) Uani 1 1 d . . . . .
H29A H -0.095621 0.500890 0.562097 0.067 Uiso 1 1 calc R U . . .
H29B H -0.159081 0.540247 0.567535 0.067 Uiso 1 1 calc R U . . .
H29C H -0.083168 0.523661 0.600058 0.067 Uiso 1 1 calc R U . . .
C30 C -0.0393(5) 0.5617(2) 0.51134(17) 0.0440(18) Uani 1 1 d . . . . .
H30A H -0.053396 0.533636 0.502653 0.066 Uiso 1 1 calc R U . . .
H30B H 0.013204 0.572818 0.500440 0.066 Uiso 1 1 calc R U . . .
H30C H -0.095634 0.578963 0.504822 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2161(3) 0.65184(16) 0.69866(14) 0.0188(11) Uani 1 1 d . . . . .
B2 B 0.4939(4) 0.37269(19) 0.56693(17) 0.0210(13) Uani 1 1 d . . . . .
C31 C 0.1729(4) 0.6434(2) 0.52910(17) 0.0370(15) Uani 1 1 d . . . . .
H31A H 0.187031 0.661364 0.509776 0.055 Uiso 1 1 calc R U . . .
H31B H 0.159380 0.615614 0.519763 0.055 Uiso 1 1 calc R U . . .
H31C H 0.227704 0.642693 0.548276 0.055 Uiso 1 1 calc R U . . .
C32 C -0.0109(4) 0.6756(2) 0.50598(15) 0.0341(15) Uani 1 1 d . . . . .
H32A H 0.021096 0.693517 0.490796 0.051 Uiso 1 1 calc R U . . .
H32B H -0.066697 0.689746 0.512252 0.051 Uiso 1 1 calc R U . . .
H32C H -0.030900 0.650229 0.492993 0.051 Uiso 1 1 calc R U . . .
C33 C 0.1097(5) 0.71387(18) 0.56252(17) 0.0331(14) Uani 1 1 d . . . . .
H33A H 0.130225 0.729423 0.542885 0.050 Uiso 1 1 calc R U . . .
H33B H 0.162940 0.711195 0.582186 0.050 Uiso 1 1 calc R U . . .
H33C H 0.057405 0.728388 0.571047 0.050 Uiso 1 1 calc R U . . .
C34 C 0.2099(3) 0.11789(15) 0.66554(14) 0.0170(10) Uani 1 1 d . . . . .
C35 C 0.2291(4) 0.15269(15) 0.68747(14) 0.0178(11) Uani 1 1 d . . . . .
C36 C 0.2575(4) 0.14692(16) 0.72421(14) 0.0198(11) Uani 1 1 d . . . . .
H36 H 0.270176 0.170316 0.739228 0.024 Uiso 1 1 calc R U . . .
F37 F 0.1270(2) 0.39101(12) 0.56875(10) 0.0411(9) Uani 1 1 d . . . . .
C37 C 0.2678(4) 0.10772(17) 0.73953(14) 0.0201(11) Uani 1 1 d . . . . .
F38 F 0.0973(2) 0.36514(11) 0.61820(9) 0.0340(8) Uani 1 1 d . . . . .
C38 C 0.2478(4) 0.07415(17) 0.71688(14) 0.0202(11) Uani 1 1 d . . . . .
H38 H 0.253579 0.047312 0.726880 0.024 Uiso 1 1 calc R U . . .
F39 F 0.1294(2) 0.32586(11) 0.57634(10) 0.0351(8) Uani 1 1 d . . . . .
C39 C 0.2193(3) 0.07833(15) 0.67989(14) 0.0179(11) Uani 1 1 d . . . . .
F40 F 0.4953(3) 0.34544(16) 0.70564(10) 0.0577(12) Uani 1 1 d . . . . .
C40 C 0.2048(4) 0.04011(16) 0.65674(14) 0.0198(11) Uani 1 1 d . . . . .
H40 H 0.176825 0.050596 0.632521 0.024 Uiso 1 1 calc R U . . .
F41 F 0.4422(4) 0.40709(15) 0.70618(12) 0.0815(15) Uani 1 1 d . . . . .
C41 C 0.2220(4) 0.19577(15) 0.67216(15) 0.0199(11) Uani 1 1 d . . . . .
H41 H 0.197328 0.191647 0.646161 0.024 Uiso 1 1 calc R U . . .
F42 F 0.3560(3) 0.35650(14) 0.71605(10) 0.0532(10) Uani 1 1 d . . . . .
P4 P -0.13386(10) 0.10974(5) 0.56178(4) 0.0291(3) Uani 1 1 d . . . . .
C42 C 0.2996(4) 0.10098(17) 0.77952(14) 0.0240(12) Uani 1 1 d . . . . .
F43 F 0.5507(3) 0.31771(13) 0.41621(10) 0.0515(11) Uani 1 1 d . . . . .
C43 C 0.2283(5) 0.0745(2) 0.79509(17) 0.0377(15) Uani 1 1 d . . . . .
H43A H 0.249886 0.070540 0.820764 0.057 Uiso 1 1 calc R U . . .
H43B H 0.222663 0.047809 0.783023 0.057 Uiso 1 1 calc R U . . .
H43C H 0.166418 0.088255 0.791540 0.057 Uiso 1 1 calc R U . . .
F44 F 0.4485(3) 0.36475(13) 0.41014(10) 0.0446(10) Uani 1 1 d . . . . .
C44 C 0.3967(5) 0.0789(2) 0.78407(17) 0.0398(16) Uani 1 1 d . . . . .
H44A H 0.419075 0.074040 0.809566 0.060 Uiso 1 1 calc R U . . .
H44B H 0.442665 0.096201 0.774210 0.060 Uiso 1 1 calc R U . . .
H44C H 0.390013 0.052631 0.771320 0.060 Uiso 1 1 calc R U . . .
F45 F 0.5856(3) 0.37606(15) 0.43995(10) 0.0571(12) Uani 1 1 d . . . . .
C45 C 0.3131(5) 0.14102(19) 0.80059(16) 0.0320(14) Uani 1 1 d . . . . .
H45A H 0.338055 0.135030 0.825694 0.048 Uiso 1 1 calc R U . . .
H45B H 0.251997 0.155157 0.799127 0.048 Uiso 1 1 calc R U . . .
H45C H 0.357953 0.158640 0.790487 0.048 Uiso 1 1 calc R U . . .
F46 F 0.3496(3) 0.22187(11) 0.47160(10) 0.0453(10) Uani 1 1 d . . . . .
C46 C 0.0180(5) 0.0352(2) 0.6866(2) 0.050(2) Uani 1 1 d . . . . .
H46A H -0.036628 0.017718 0.688874 0.075 Uiso 1 1 calc R U . . .
H46B H -0.002172 0.057680 0.669844 0.075 Uiso 1 1 calc R U . . .
H46C H 0.043739 0.046700 0.710091 0.075 Uiso 1 1 calc R U . . .
F47 F 0.2443(2) 0.25738(11) 0.49339(10) 0.0351(8) Uani 1 1 d . . . . .
C47 C 0.1622(5) -0.0349(2) 0.7040(2) 0.0486(19) Uani 1 1 d . . . . .
H47A H 0.111195 -0.052425 0.710004 0.073 Uiso 1 1 calc R U . . .
H47B H 0.192917 -0.020644 0.725546 0.073 Uiso 1 1 calc R U . . .
H47C H 0.209078 -0.051855 0.694348 0.073 Uiso 1 1 calc R U . . .
F48 F 0.3560(2) 0.22749(10) 0.52859(9) 0.0331(8) Uani 1 1 d . . . . .
C48 C 0.0533(5) -0.0236(2) 0.6283(2) 0.0443(17) Uani 1 1 d . . . . .
H48A H 0.011340 -0.045091 0.635039 0.067 Uiso 1 1 calc R U . . .
H48B H 0.102097 -0.036167 0.616157 0.067 Uiso 1 1 calc R U . . .
H48C H 0.016159 -0.004054 0.612066 0.067 Uiso 1 1 calc R U . . .
C49 C 0.4031(4) 0.0072(2) 0.69349(18) 0.0367(15) Uani 1 1 d . . . . .
H49A H 0.463203 -0.004423 0.688635 0.055 Uiso 1 1 calc R U . . .
H49B H 0.371711 -0.012602 0.707284 0.055 Uiso 1 1 calc R U . . .
H49C H 0.415595 0.032652 0.707235 0.055 Uiso 1 1 calc R U . . .
C50 C 0.3079(5) -0.02982(17) 0.62263(17) 0.0321(14) Uani 1 1 d . . . . .
H50A H 0.369773 -0.039889 0.618208 0.048 Uiso 1 1 calc R U . . .
H50B H 0.267775 -0.023882 0.599728 0.048 Uiso 1 1 calc R U . . .
H50C H 0.277460 -0.050813 0.635531 0.048 Uiso 1 1 calc R U . . .
P5 P 0.08165(10) 0.08566(5) 0.53212(4) 0.0269(3) Uani 1 1 d . . . . .
Si5 Si 0.11140(12) 0.00400(5) 0.66946(5) 0.0291(4) Uani 1 1 d . . . . .
F5 F 0.6369(3) 0.01686(13) 0.50900(11) 0.0534(11) Uani 1 1 d . . . . .
C4 C 0.2575(4) 0.61047(16) 0.75247(14) 0.0200(11) Uani 1 1 d . . . . .
C51 C 0.3847(5) 0.05821(19) 0.62604(19) 0.0383(16) Uani 1 1 d . . . . .
H51A H 0.449162 0.049133 0.624156 0.058 Uiso 1 1 calc R U . . .
H51B H 0.387447 0.084192 0.639267 0.058 Uiso 1 1 calc R U . . .
H51C H 0.348745 0.062175 0.601995 0.058 Uiso 1 1 calc R U . . .
C52 C 0.4321(4) 0.1771(2) 0.6698(2) 0.0442(18) Uani 1 1 d . . . . .
H52A H 0.495518 0.188824 0.670349 0.066 Uiso 1 1 calc R U . . .
H52B H 0.413991 0.161860 0.647404 0.066 Uiso 1 1 calc R U . . .
H52C H 0.432427 0.158418 0.690150 0.066 Uiso 1 1 calc R U . . .
C53 C 0.3440(5) 0.25248(19) 0.63232(18) 0.0354(15) Uani 1 1 d . . . . .
H53A H 0.404171 0.267466 0.634199 0.053 Uiso 1 1 calc R U . . .
H53B H 0.291515 0.272123 0.630877 0.053 Uiso 1 1 calc R U . . .
H53C H 0.335785 0.235349 0.610741 0.053 Uiso 1 1 calc R U . . .
C54 C 0.3848(5) 0.2499(2) 0.7140(2) 0.053(2) Uani 1 1 d . . . . .
H54A H 0.449327 0.260043 0.713776 0.079 Uiso 1 1 calc R U . . .
H54B H 0.383918 0.232524 0.735132 0.079 Uiso 1 1 calc R U . . .
H54C H 0.341812 0.273254 0.714864 0.079 Uiso 1 1 calc R U . . .
C55 C 0.0150(4) 0.1956(2) 0.68354(18) 0.0366(15) Uani 1 1 d . . . . .
H55A H -0.037475 0.212111 0.689805 0.055 Uiso 1 1 calc R U . . .
H55B H 0.024622 0.171486 0.699214 0.055 Uiso 1 1 calc R U . . .
H55C H -0.000243 0.186638 0.658562 0.055 Uiso 1 1 calc R U . . .
C56 C 0.1072(5) 0.2753(2) 0.6620(2) 0.0461(18) Uani 1 1 d . . . . .
H56A H 0.051332 0.289911 0.667648 0.069 Uiso 1 1 calc R U . . .
H56B H 0.097389 0.268212 0.636486 0.069 Uiso 1 1 calc R U . . .
H56C H 0.163190 0.292925 0.667519 0.069 Uiso 1 1 calc R U . . .
C57 C 0.1541(5) 0.2422(2) 0.73753(18) 0.0407(16) Uani 1 1 d . . . . .
H57A H 0.105144 0.260916 0.743544 0.061 Uiso 1 1 calc R U . . .
H57B H 0.215870 0.256041 0.741744 0.061 Uiso 1 1 calc R U . . .
H57C H 0.156416 0.217594 0.752563 0.061 Uiso 1 1 calc R U . . .
C58 C -0.2021(4) 0.1266(2) 0.59602(19) 0.0440(17) Uani 1 1 d . . . . .
H58A H -0.267218 0.116255 0.590264 0.066 Uiso 1 1 calc R U . . .
H58B H -0.202923 0.156657 0.596841 0.066 Uiso 1 1 calc R U . . .
H58C H -0.172872 0.115817 0.619364 0.066 Uiso 1 1 calc R U . . .
C59 C -0.1623(5) 0.0550(2) 0.5577(2) 0.0478(18) Uani 1 1 d . . . . .
H59A H -0.231316 0.051413 0.553844 0.072 Uiso 1 1 calc R U . . .
H59B H -0.134649 0.040807 0.579771 0.072 Uiso 1 1 calc R U . . .
H59C H -0.136170 0.043421 0.537420 0.072 Uiso 1 1 calc R U . . .
C60 C -0.2030(4) 0.1307(2) 0.52116(17) 0.0379(16) Uani 1 1 d . . . . .
H60A H -0.268905 0.121459 0.519286 0.057 Uiso 1 1 calc R U . . .
H60B H -0.176322 0.121111 0.500258 0.057 Uiso 1 1 calc R U . . .
H60C H -0.200805 0.160782 0.522105 0.057 Uiso 1 1 calc R U . . .
C61 C 0.0967(5) 0.03069(19) 0.54173(18) 0.0364(15) Uani 1 1 d . . . . .
H61A H 0.117597 0.016842 0.521297 0.055 Uiso 1 1 calc R U . . .
H61B H 0.036220 0.018959 0.545951 0.055 Uiso 1 1 calc R U . . .
H61C H 0.144492 0.026845 0.563093 0.055 Uiso 1 1 calc R U . . .
C62 C 0.0105(5) 0.0837(2) 0.48757(16) 0.0384(16) Uani 1 1 d . . . . .
H62A H 0.042098 0.066085 0.471998 0.058 Uiso 1 1 calc R U . . .
H62B H 0.003650 0.111469 0.477503 0.058 Uiso 1 1 calc R U . . .
H62C H -0.052262 0.072436 0.489318 0.058 Uiso 1 1 calc R U . . .
C63 C 0.1974(4) 0.1005(2) 0.52158(18) 0.0394(16) Uani 1 1 d . . . . .
H63A H 0.213073 0.083238 0.502067 0.059 Uiso 1 1 calc R U . . .
H63B H 0.245696 0.096813 0.542812 0.059 Uiso 1 1 calc R U . . .
H63C H 0.195770 0.129382 0.514190 0.059 Uiso 1 1 calc R U . . .
C64 C -0.0508(5) 0.2247(2) 0.57066(18) 0.0397(16) Uani 1 1 d . . . . .
H64A H -0.045797 0.251802 0.559829 0.059 Uiso 1 1 calc R U . . .
H64B H -0.032512 0.226720 0.596681 0.059 Uiso 1 1 calc R U . . .
H64C H -0.116337 0.214856 0.565084 0.059 Uiso 1 1 calc R U . . .
C65 C -0.0065(5) 0.1961(2) 0.50449(16) 0.0382(16) Uani 1 1 d . . . . .
H65A H -0.011797 0.225519 0.499042 0.057 Uiso 1 1 calc R U . . .
H65B H -0.067663 0.182716 0.496541 0.057 Uiso 1 1 calc R U . . .
H65C H 0.041921 0.183849 0.492002 0.057 Uiso 1 1 calc R U . . .
C66 C 0.1385(5) 0.2174(2) 0.56067(19) 0.0390(16) Uani 1 1 d . . . . .
H66A H 0.130212 0.243894 0.548285 0.059 Uiso 1 1 calc R U . . .
H66B H 0.187971 0.201556 0.551521 0.059 Uiso 1 1 calc R U . . .
H66C H 0.157071 0.222006 0.586426 0.059 Uiso 1 1 calc R U . . .
C67 C 0.4908(4) 0.08817(15) 0.42584(14) 0.0179(10) Uani 1 1 d . . . . .
C68 C 0.4200(4) 0.06607(16) 0.40382(15) 0.0225(11) Uani 1 1 d . . . . .
H68 H 0.375655 0.080569 0.387001 0.027 Uiso 1 1 calc R U . . .
C69 C 0.4130(4) 0.02343(17) 0.40592(15) 0.0253(12) Uani 1 1 d . . . . .
C70 C 0.4761(4) 0.00096(17) 0.42959(16) 0.0274(13) Uani 1 1 d . . . . .
H70 H 0.471071 -0.028087 0.430927 0.033 Uiso 1 1 calc R U . . .
C71 C 0.5475(4) 0.02207(17) 0.45146(15) 0.0254(12) Uani 1 1 d . . . . .
C72 C 0.5549(4) 0.06464(16) 0.44926(14) 0.0205(11) Uani 1 1 d . . . . .
H72 H 0.605223 0.078163 0.464215 0.025 Uiso 1 1 calc R U . . .
C73 C 0.6195(5) -0.0009(2) 0.47692(18) 0.0369(16) Uani 1 1 d . . . . .
C74 C 0.3347(5) 0.00272(19) 0.38143(19) 0.0423(17) Uani 1 1 d . . . . .
C75 C 0.5854(4) 0.14058(15) 0.39477(14) 0.0169(10) Uani 1 1 d . . . . .
C76 C 0.5587(4) 0.13663(16) 0.35747(14) 0.0207(11) Uani 1 1 d . . . . .
H76 H 0.493102 0.134959 0.347968 0.025 Uiso 1 1 calc R U . . .
C77 C 0.6240(4) 0.13511(16) 0.33417(15) 0.0245(12) Uani 1 1 d . . . . .
C78 C 0.7205(4) 0.13714(16) 0.34670(15) 0.0222(11) Uani 1 1 d . . . . .
H78 H 0.765604 0.136115 0.330701 0.027 Uiso 1 1 calc R U . . .
C79 C 0.7491(3) 0.14072(16) 0.38332(14) 0.0189(11) Uani 1 1 d . . . . .
C80 C 0.6829(3) 0.14246(14) 0.40676(13) 0.0148(10) Uani 1 1 d . . . . .
H80 H 0.704906 0.144997 0.431708 0.018 Uiso 1 1 calc R U . . .
C81 C 0.8513(4) 0.1424(2) 0.39847(17) 0.0303(13) Uani 1 1 d . . . . .
C82 C 0.5896(5) 0.1298(2) 0.29453(17) 0.0393(16) Uani 1 1 d . . . . .
C83 C 0.5416(3) 0.15959(15) 0.46084(13) 0.0138(10) Uani 1 1 d . . . . .
C84 C 0.5938(3) 0.19611(15) 0.46429(14) 0.0157(10) Uani 1 1 d . . . . .
H84 H 0.614255 0.207604 0.443699 0.019 Uiso 1 1 calc R U . . .
C85 C 0.6165(3) 0.21599(15) 0.49682(14) 0.0167(10) Uani 1 1 d . . . . .
C86 C 0.5884(3) 0.20055(16) 0.52781(14) 0.0179(10) Uani 1 1 d . . . . .
H86 H 0.604479 0.214266 0.550107 0.021 Uiso 1 1 calc R U . . .
C87 C 0.5362(4) 0.16457(16) 0.52511(14) 0.0194(11) Uani 1 1 d . . . . .
C88 C 0.5134(3) 0.14457(15) 0.49239(14) 0.0166(10) Uani 1 1 d . . . . .
H88 H 0.477411 0.119908 0.491328 0.020 Uiso 1 1 calc R U . . .
C89 C 0.5042(4) 0.14636(18) 0.55746(15) 0.0255(12) Uani 1 1 d . . . . .
C90 C 0.6774(4) 0.25372(17) 0.49943(15) 0.0218(11) Uani 1 1 d . . . . .
C91 C 0.4079(3) 0.16173(15) 0.40570(13) 0.0156(10) Uani 1 1 d . . . . .
C92 C 0.3216(3) 0.15145(16) 0.41636(14) 0.0176(10) Uani 1 1 d . . . . .
H92 H 0.319575 0.128944 0.432230 0.021 Uiso 1 1 calc R U . . .
C93 C 0.2385(4) 0.17296(17) 0.40461(14) 0.0215(11) Uani 1 1 d D U . . .
C94 C 0.2378(4) 0.20549(17) 0.38131(15) 0.0236(12) Uani 1 1 d . . . . .
H94 H 0.180358 0.219534 0.372746 0.028 Uiso 1 1 calc R U . . .
C95 C 0.3218(4) 0.21737(17) 0.37060(14) 0.0218(11) Uani 1 1 d . . . . .
C96 C 0.4054(4) 0.19557(16) 0.38291(14) 0.0188(11) Uani 1 1 d . . . . .
H96 H 0.462752 0.204229 0.375394 0.023 Uiso 1 1 calc R U . . .
C97 C 0.3256(4) 0.25346(18) 0.34708(17) 0.0301(13) Uani 1 1 d . . . . .
C98 C 0.1498(4) 0.16069(18) 0.41837(17) 0.0373(13) Uani 1 1 d D U . . .
F1C F 0.1283(12) 0.1212(3) 0.4160(4) 0.073(4) Uani 0.655(6) 1 d D U P A 3
F2C F 0.0738(5) 0.1817(2) 0.4036(2) 0.0601(10) Uani 0.655(6) 1 d D U P A 3
F3C F 0.1581(12) 0.1686(4) 0.4537(2) 0.077(4) Uani 0.655(6) 1 d D U P A 3
F4C F 0.0834(8) 0.1901(3) 0.4149(3) 0.0351(8) Uani 0.345(6) 1 d D U P A 4
F5C F 0.1621(18) 0.1500(8) 0.4525(4) 0.080(7) Uani 0.345(6) 1 d D U P A 4
F6C F 0.114(2) 0.1275(5) 0.4002(6) 0.068(6) Uani 0.345(6) 1 d D U P A 4
C99 C 0.4631(3) 0.34764(16) 0.52969(14) 0.0187(11) Uani 1 1 d . . . . .
C100 C 0.4134(4) 0.31026(16) 0.52831(14) 0.0197(11) Uani 1 1 d . . . . .
H100 H 0.390114 0.301117 0.549155 0.024 Uiso 1 1 calc R U . . .
C101 C 0.3972(4) 0.28625(15) 0.49779(14) 0.0190(11) Uani 1 1 d . . . . .
C102 C 0.4315(4) 0.29813(17) 0.46675(15) 0.0227(12) Uani 1 1 d . . . . .
H102 H 0.420905 0.281593 0.445799 0.027 Uiso 1 1 calc R U . . .
C103 C 0.4815(3) 0.33475(17) 0.46731(14) 0.0208(11) Uani 1 1 d . . . . .
C104 C 0.4964(4) 0.35882(18) 0.49791(15) 0.0233(12) Uani 1 1 d . . . . .
H104 H 0.530494 0.383841 0.497422 0.028 Uiso 1 1 calc R U . . .
C105 C 0.5166(4) 0.34807(19) 0.43385(16) 0.0284(13) Uani 1 1 d . . . . .
C106 C 0.3380(4) 0.24823(17) 0.49794(15) 0.0246(12) Uani 1 1 d . . . . .
C107 C 0.6003(4) 0.35591(17) 0.58185(15) 0.0252(13) Uani 1 1 d . . . . .
C108 C 0.6158(4) 0.32005(19) 0.60179(16) 0.0325(14) Uani 1 1 d . . . . .
H108 H 0.562891 0.306158 0.608649 0.039 Uiso 1 1 calc R U . . .
C109 C 0.7067(5) 0.3036(2) 0.61214(19) 0.0445(17) Uani 1 1 d D U . . .
C110 C 0.7858(5) 0.3233(2) 0.60338(19) 0.049(2) Uani 1 1 d . . . . .
H110 H 0.847635 0.312542 0.610729 0.059 Uiso 1 1 calc R U . . .
C111 C 0.7720(4) 0.3589(2) 0.58368(17) 0.0408(18) Uani 1 1 d . . . . .
C112 C 0.6818(4) 0.3748(2) 0.57281(16) 0.0320(14) Uani 1 1 d . . . . .
H112 H 0.675005 0.399204 0.558852 0.038 Uiso 1 1 calc R U . . .
C113 C 0.8570(4) 0.3823(3) 0.5746(2) 0.053(2) Uani 1 1 d . . . . .
C114 C 0.7176(5) 0.2640(2) 0.6326(2) 0.0585(18) Uani 1 1 d D U . . .
F1D F 0.6526(9) 0.2571(4) 0.6524(4) 0.119(5) Uani 0.655(6) 1 d D U P A 3
F2D F 0.8011(6) 0.2605(3) 0.6537(2) 0.0815(15) Uani 0.655(6) 1 d D U P A 3
F3D F 0.7184(8) 0.2329(2) 0.6093(2) 0.084(3) Uani 0.655(6) 1 d D U P A 3
F4D F 0.8089(7) 0.2536(5) 0.6384(5) 0.0637(13) Uani 0.345(6) 1 d D U P A 4
F5D F 0.6631(11) 0.2333(4) 0.6196(4) 0.0600(7) Uani 0.345(6) 1 d D U P A 4
F6D F 0.6927(14) 0.2681(6) 0.6649(4) 0.070(5) Uani 0.345(6) 1 d D U P A 4
C115 C 0.4906(3) 0.42306(16) 0.56070(14) 0.0193(11) Uani 1 1 d . . . . .
C116 C 0.5502(4) 0.44967(18) 0.58316(15) 0.0272(13) Uani 1 1 d . . . . .
H116 H 0.596524 0.438343 0.601319 0.033 Uiso 1 1 calc R U . . .
C117 C 0.5435(5) 0.49181(19) 0.57964(19) 0.0361(15) Uani 1 1 d D U . . .
C118 C 0.4738(4) 0.50984(19) 0.55507(19) 0.0368(15) Uani 1 1 d . . . . .
H118 H 0.468021 0.538890 0.553437 0.044 Uiso 1 1 calc R U . . .
C119 C 0.4123(4) 0.48449(18) 0.53284(17) 0.0287(12) Uani 1 1 d D U . . .
C120 C 0.4222(4) 0.44176(18) 0.53602(16) 0.0264(12) Uani 1 1 d . . . . .
H120 H 0.379893 0.424840 0.520463 0.032 Uiso 1 1 calc R U . . .
C121 C 0.6147(5) 0.5179(2) 0.6036(2) 0.0535(16) Uani 1 1 d D U . . .
F1B F 0.6116(7) 0.5552(2) 0.5985(3) 0.086(3) Uani 0.655(6) 1 d D U P A 3
F2B F 0.7029(7) 0.5036(4) 0.6063(3) 0.0600(7) Uani 0.655(6) 1 d D U P A 3
F3B F 0.5947(5) 0.5136(3) 0.63970(16) 0.0532(10) Uani 0.655(6) 1 d D U P A 3
F4B F 0.7023(11) 0.5015(7) 0.6125(5) 0.0600(7) Uani 0.345(6) 1 d D U P A 4
F5B F 0.5845(9) 0.5359(4) 0.6287(4) 0.0601(10) Uani 0.345(6) 1 d D U P A 4
F6B F 0.6344(9) 0.5526(4) 0.5817(4) 0.0411(9) Uani 0.345(6) 1 d D U P A 4
C122 C 0.3341(4) 0.50195(18) 0.50681(18) 0.0401(14) Uani 1 1 d D U . . .
F1A F 0.3150(8) 0.4795(3) 0.4764(2) 0.045(2) Uani 0.655(6) 1 d D U P A 3
F2A F 0.3576(5) 0.53938(18) 0.49398(18) 0.0451(17) Uani 0.655(6) 1 d D U P A 3
F3A F 0.2557(5) 0.5059(3) 0.5203(2) 0.0512(10) Uani 0.655(6) 1 d D U P A 3
F4A F 0.3291(9) 0.5423(3) 0.5082(4) 0.0522(11) Uani 0.345(6) 1 d D U P A 4
F5A F 0.2454(7) 0.4875(4) 0.5114(3) 0.043(3) Uani 0.345(6) 1 d D U P A 4
F6A F 0.333(2) 0.4906(8) 0.4731(4) 0.082(7) Uani 0.345(6) 1 d D U P A 4
C123 C 0.4201(4) 0.36647(15) 0.59538(14) 0.0187(11) Uani 1 1 d . . . . .
C124 C 0.4482(4) 0.36711(15) 0.63269(15) 0.0214(12) Uani 1 1 d . . . . .
H124 H 0.514008 0.368337 0.641931 0.026 Uiso 1 1 calc R U . . .
C125 C 0.3835(4) 0.36602(15) 0.65657(15) 0.0223(12) Uani 1 1 d . . . . .
C126 C 0.2868(4) 0.36426(15) 0.64476(15) 0.0222(11) Uani 1 1 d . . . . .
H126 H 0.242768 0.363566 0.661154 0.027 Uiso 1 1 calc R U . . .
C127 C 0.2568(4) 0.36356(15) 0.60818(14) 0.0174(10) Uani 1 1 d . . . . .
C128 C 0.3218(4) 0.36471(14) 0.58427(14) 0.0179(11) Uani 1 1 d . . . . .
H128 H 0.298432 0.364281 0.559326 0.021 Uiso 1 1 calc R U . . .
C129 C 0.1540(4) 0.36166(17) 0.59341(15) 0.0237(12) Uani 1 1 d . . . . .
C130 C 0.4194(5) 0.36848(19) 0.69568(17) 0.0350(15) Uani 1 1 d . . . . .
P6 P 0.02742(11) 0.18895(5) 0.55286(4) 0.0278(3) Uani 1 1 d . . . . .
Si6 Si 0.32482(11) 0.01839(5) 0.65027(4) 0.0242(3) Uani 1 1 d . . . . .
F6 F 0.7005(4) -0.0045(2) 0.46600(13) 0.0860(13) Uani 1 1 d . . . . .
Ir1 Ir 0.01576(4) 0.62302(4) 0.59027(2) 0.01534(11) Uani 0.883(6) 1 d D . P B 1
Ge1 Ge 0.16465(4) 0.62464(5) 0.62649(2) 0.0146(3) Uani 0.883(6) 1 d D . P B 1
Ir11 Ir 0.0197(4) 0.61521(19) 0.59464(16) 0.01534(11) Uani 0.117(6) 1 d . . P B
2
Ge11 Ge 0.1624(5) 0.6015(6) 0.6308(2) 0.038(3) Uani 0.117(6) 1 d . . P B 2
H200 H 0.271(5) 0.144(2) 0.5991(18) 0.046 Uiso 1 1 d . U . . .
H201 H 0.026(7) 0.079(3) 0.602(3) 0.11(4) Uiso 1 1 d . . . . .
H202 H -0.005(8) 0.146(3) 0.616(3) 0.135 Uiso 1 1 d . U . . .
H203 H 0.262(5) 0.650(3) 0.612(3) 0.135 Uiso 1 1 d D U . . .
H204 H 0.035(5) 0.6632(13) 0.6183(14) 0.045(19) Uiso 1 1 d D . . . .
H205 H -0.016(5) 0.5935(19) 0.6231(14) 0.06(2) 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
P1 C25 1.808(6) . ?
P1 C27 1.809(6) . ?
P1 C26 1.815(5) . ?
P1 Ir1 2.2941(16) . ?
P1 Ir11 2.434(6) . ?
Si1 C13 1.843(8) . ?
Si1 C14 1.856(8) . ?
Si1 C15 1.863(7) . ?
Si1 C7 1.893(6) . ?
F1 C74 1.354(7) . ?
Ge2 C34 1.946(5) . ?
Ge2 Ir2 2.3399(6) . ?
Ge2 H200 1.66(7) . ?
P2 C28 1.817(6) . ?
P2 C29 1.827(7) . ?
P2 C30 1.829(6) . ?
P2 Ir11 2.193(6) . ?
P2 Ir1 2.3164(17) . ?
Si2 C16 1.860(7) . ?
Si2 C17 1.865(7) . ?
Si2 C18 1.883(7) . ?
Si2 C7 1.910(6) . ?
F2 C74 1.315(9) . ?
P3 C33 1.814(6) . ?
P3 C31 1.818(6) . ?
P3 C32 1.822(6) . ?
P3 Ir1 2.3301(19) . ?
P3 Ir11 2.580(7) . ?
Si3 C19 1.857(7) . ?
Si3 C20 1.877(6) . ?
Si3 C21 1.877(8) . ?
Si3 C8 1.913(5) . ?
F3 C74 1.340(8) . ?
C3 C4 1.386(7) . ?
C3 C2 1.404(7) . ?
C3 H3 0.9500 . ?
Si4 C23 1.866(7) . ?
Si4 C24 1.867(7) . ?
Si4 C22 1.869(7) . ?
Si4 C8 1.895(6) . ?
F4 C73 1.352(8) . ?
C5 C4 1.396(8) . ?
C5 C6 1.397(8) . ?
C5 H5 0.9500 . ?
C6 C1 1.406(7) . ?
C6 C7 1.524(7) . ?
Si7 C52 1.861(7) . ?
Si7 C53 1.867(6) . ?
Si7 C54 1.870(7) . ?
Si7 C41 1.914(5) . ?
F7 C81 1.327(7) . ?
C7 H7 1.0000 . ?
Si8 C55 1.866(7) . ?
Si8 C57 1.869(7) . ?
Si8 C56 1.873(7) . ?
Si8 C41 1.910(5) . ?
F8 C81 1.343(7) . ?
C8 C2 1.524(7) . ?
C8 H8 1.0000 . ?
F9 C81 1.331(7) . ?
C9 C4 1.527(8) . ?
C9 C12 1.534(8) . ?
C9 C10 1.540(9) . ?
C9 C11 1.540(8) . ?
F10 C82 1.330(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F11 C82 1.325(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
F12 C82 1.320(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F13 C89 1.351(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F14 C89 1.331(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F15 C89 1.314(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F16 C90 1.351(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F17 C90 1.341(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F18 C90 1.334(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F19 C97 1.328(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F20 C97 1.339(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F21 C97 1.338(7) . ?
C1 C2 1.384(7) . ?
C1 Ge11 1.848(8) . ?
C1 Ge1 1.953(5) . ?
B1 C75 1.636(8) . ?
B1 C67 1.638(8) . ?
B1 C83 1.643(7) . ?
B1 C91 1.644(7) . ?
Ir2 P4 2.3154(15) . ?
Ir2 P6 2.3393(16) . ?
Ir2 P5 2.3429(16) . ?
Ir2 H201 1.69(10) . ?
Ir2 H202 1.75(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F25 C113 1.355(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
F26 C113 1.333(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F27 C113 1.339(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B2 C99 1.627(8) . ?
B2 C107 1.629(8) . ?
B2 C123 1.632(8) . ?
B2 C115 1.656(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.395(7) . ?
C34 C35 1.405(7) . ?
C35 C36 1.397(7) . ?
C35 C41 1.514(7) . ?
C36 C37 1.399(7) . ?
C36 H36 0.9500 . ?
F37 C129 1.348(6) . ?
C37 C38 1.390(7) . ?
C37 C42 1.525(7) . ?
F38 C129 1.335(7) . ?
C38 C39 1.400(7) . ?
C38 H38 0.9500 . ?
F39 C129 1.351(6) . ?
C39 C40 1.516(7) . ?
F40 C130 1.323(8) . ?
C40 Si5 1.895(6) . ?
C40 Si6 1.904(5) . ?
C40 H40 1.0000 . ?
F41 C130 1.342(7) . ?
C41 H41 1.0000 . ?
F42 C130 1.335(8) . ?
P4 C58 1.822(6) . ?
P4 C60 1.823(6) . ?
P4 C59 1.828(7) . ?
C42 C43 1.520(8) . ?
C42 C45 1.524(8) . ?
C42 C44 1.546(8) . ?
F43 C105 1.326(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
F44 C105 1.331(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
F45 C105 1.334(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
F46 C106 1.344(6) . ?
C46 Si5 1.872(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
F47 C106 1.355(6) . ?
C47 Si5 1.880(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
F48 C106 1.331(7) . ?
C48 Si5 1.876(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 Si6 1.866(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 Si6 1.879(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
P5 C63 1.825(6) . ?
P5 C62 1.827(6) . ?
P5 C61 1.831(6) . ?
F5 C73 1.332(8) . ?
C51 Si6 1.869(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 P6 1.813(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 P6 1.832(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 P6 1.819(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.398(7) . ?
C67 C68 1.403(7) . ?
C68 C69 1.394(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.377(8) . ?
C69 C74 1.495(8) . ?
C70 C71 1.389(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.393(8) . ?
C71 C73 1.495(8) . ?
C72 H72 0.9500 . ?
C73 F6 1.293(7) . ?
C75 C80 1.397(7) . ?
C75 C76 1.408(7) . ?
C76 C77 1.380(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.387(8) . ?
C77 C82 1.513(8) . ?
C78 C79 1.386(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.394(7) . ?
C79 C81 1.482(7) . ?
C80 H80 0.9500 . ?
C83 C84 1.398(7) . ?
C83 C88 1.405(7) . ?
C84 C85 1.383(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.390(7) . ?
C85 C90 1.499(7) . ?
C86 C87 1.383(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.391(7) . ?
C87 C89 1.493(8) . ?
C88 H88 0.9500 . ?
C91 C96 1.395(7) . ?
C91 C92 1.396(7) . ?
C92 C93 1.389(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.376(8) . ?
C93 C98 1.496(8) . ?
C94 C95 1.380(8) . ?
C94 H94 0.9500 . ?
C95 C96 1.403(7) . ?
C95 C97 1.479(8) . ?
C96 H96 0.9500 . ?
C98 F5C 1.322(12) . ?
C98 F1C 1.322(9) . ?
C98 F2C 1.330(8) . ?
C98 F4C 1.340(10) . ?
C98 F6C 1.341(12) . ?
C98 F3C 1.347(9) . ?
C99 C100 1.404(7) . ?
C99 C104 1.408(8) . ?
C100 C101 1.383(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.395(8) . ?
C101 C106 1.499(7) . ?
C102 C103 1.387(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.386(8) . ?
C103 C105 1.496(8) . ?
C104 H104 0.9500 . ?
C107 C108 1.388(9) . ?
C107 C112 1.404(9) . ?
C108 C109 1.402(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.381(11) . ?
C109 C114 1.501(11) . ?
C110 C111 1.374(11) . ?
C110 H110 0.9500 . ?
C111 C112 1.390(8) . ?
C111 C113 1.518(11) . ?
C112 H112 0.9500 . ?
C114 F1D 1.298(11) . ?
C114 F5D 1.313(11) . ?
C114 F4D 1.331(10) . ?
C114 F2D 1.331(9) . ?
C114 F6D 1.331(12) . ?
C114 F3D 1.341(9) . ?
C115 C120 1.382(8) . ?
C115 C116 1.404(7) . ?
C116 C117 1.380(8) . ?
C116 H116 0.9500 . ?
C117 C118 1.381(9) . ?
C117 C121 1.511(10) . ?
C118 C119 1.388(9) . ?
C118 H118 0.9500 . ?
C119 C120 1.401(8) . ?
C119 C122 1.481(9) . ?
C120 H120 0.9500 . ?
C121 F1B 1.230(9) . ?
C121 F5B 1.251(11) . ?
C121 F2B 1.331(10) . ?
C121 F4B 1.353(12) . ?
C121 F3B 1.445(8) . ?
C121 F6B 1.454(11) . ?
C122 F3A 1.308(8) . ?
C122 F4A 1.316(11) . ?
C122 F6A 1.324(13) . ?
C122 F1A 1.351(9) . ?
C122 F2A 1.371(7) . ?
C122 F5A 1.386(10) . ?
C123 C128 1.401(7) . ?
C123 C124 1.405(7) . ?
C124 C125 1.390(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.383(8) . ?
C125 C130 1.490(8) . ?
C126 C127 1.382(7) . ?
C126 H126 0.9500 . ?
C127 C128 1.393(8) . ?
C127 C129 1.488(7) . ?
C128 H128 0.9500 . ?
Ir1 Ge1 2.3420(10) . ?
Ir1 H204 1.68(2) . ?
Ir1 H205 1.69(2) . ?
Ge1 H203 1.78(2) . ?
Ir11 Ge11 2.313(8) . ?
Ir11 H204 1.80(2) . ?
Ir11 H205 1.45(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 P1 C27 102.2(3) . . ?
C25 P1 C26 102.4(3) . . ?
C27 P1 C26 102.2(3) . . ?
C25 P1 Ir1 113.3(2) . . ?
C27 P1 Ir1 113.3(2) . . ?
C26 P1 Ir1 121.1(2) . . ?
C25 P1 Ir11 107.3(3) . . ?
C27 P1 Ir11 118.3(3) . . ?
C26 P1 Ir11 121.7(2) . . ?
C13 Si1 C14 111.4(5) . . ?
C13 Si1 C15 107.9(4) . . ?
C14 Si1 C15 106.0(4) . . ?
C13 Si1 C7 108.2(3) . . ?
C14 Si1 C7 113.6(4) . . ?
C15 Si1 C7 109.6(3) . . ?
C34 Ge2 Ir2 130.75(14) . . ?
C34 Ge2 H200 107(2) . . ?
Ir2 Ge2 H200 122(2) . . ?
C28 P2 C29 102.1(4) . . ?
C28 P2 C30 101.7(3) . . ?
C29 P2 C30 102.5(3) . . ?
C28 P2 Ir11 110.5(3) . . ?
C29 P2 Ir11 111.5(3) . . ?
C30 P2 Ir11 125.7(3) . . ?
C28 P2 Ir1 114.5(2) . . ?
C29 P2 Ir1 115.0(2) . . ?
C30 P2 Ir1 118.7(2) . . ?
C16 Si2 C17 109.6(3) . . ?
C16 Si2 C18 109.9(4) . . ?
C17 Si2 C18 108.3(4) . . ?
C16 Si2 C7 110.2(3) . . ?
C17 Si2 C7 111.6(3) . . ?
C18 Si2 C7 107.2(3) . . ?
C33 P3 C31 102.5(3) . . ?
C33 P3 C32 101.6(3) . . ?
C31 P3 C32 102.2(3) . . ?
C33 P3 Ir1 113.4(2) . . ?
C31 P3 Ir1 115.9(2) . . ?
C32 P3 Ir1 118.9(2) . . ?
C33 P3 Ir11 115.1(2) . . ?
C31 P3 Ir11 111.9(3) . . ?
C32 P3 Ir11 121.1(2) . . ?
C19 Si3 C20 106.9(3) . . ?
C19 Si3 C21 109.6(4) . . ?
C20 Si3 C21 109.6(3) . . ?
C19 Si3 C8 108.9(3) . . ?
C20 Si3 C8 108.7(3) . . ?
C21 Si3 C8 112.9(3) . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C23 Si4 C24 109.8(4) . . ?
C23 Si4 C22 106.7(3) . . ?
C24 Si4 C22 109.4(4) . . ?
C23 Si4 C8 107.5(3) . . ?
C24 Si4 C8 107.9(3) . . ?
C22 Si4 C8 115.6(3) . . ?
C4 C5 C6 122.3(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.4(5) . . ?
C5 C6 C7 120.0(5) . . ?
C1 C6 C7 121.6(5) . . ?
C52 Si7 C53 107.6(3) . . ?
C52 Si7 C54 108.9(4) . . ?
C53 Si7 C54 109.6(3) . . ?
C52 Si7 C41 109.0(3) . . ?
C53 Si7 C41 109.4(3) . . ?
C54 Si7 C41 112.1(3) . . ?
C6 C7 Si1 113.7(4) . . ?
C6 C7 Si2 109.0(4) . . ?
Si1 C7 Si2 120.2(3) . . ?
C6 C7 H7 104.0 . . ?
Si1 C7 H7 104.0 . . ?
Si2 C7 H7 104.0 . . ?
C55 Si8 C57 108.2(3) . . ?
C55 Si8 C56 110.7(3) . . ?
C57 Si8 C56 108.0(3) . . ?
C55 Si8 C41 107.9(3) . . ?
C57 Si8 C41 114.3(3) . . ?
C56 Si8 C41 107.8(3) . . ?
C2 C8 Si4 112.0(4) . . ?
C2 C8 Si3 110.7(3) . . ?
Si4 C8 Si3 120.2(3) . . ?
C2 C8 H8 104.0 . . ?
Si4 C8 H8 104.0 . . ?
Si3 C8 H8 104.0 . . ?
C4 C9 C12 108.9(5) . . ?
C4 C9 C10 112.2(5) . . ?
C12 C9 C10 108.8(5) . . ?
C4 C9 C11 109.1(5) . . ?
C12 C9 C11 109.6(5) . . ?
C10 C9 C11 108.2(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C1 C6 120.4(5) . . ?
C2 C1 Ge11 139.6(7) . . ?
C6 C1 Ge11 100.0(7) . . ?
C2 C1 Ge1 116.5(4) . . ?
C6 C1 Ge1 123.1(4) . . ?
C75 B1 C67 103.4(4) . . ?
C75 B1 C83 113.3(4) . . ?
C67 B1 C83 111.7(4) . . ?
C75 B1 C91 111.9(4) . . ?
C67 B1 C91 112.3(4) . . ?
C83 B1 C91 104.4(4) . . ?
P4 Ir2 P6 97.77(6) . . ?
P4 Ir2 Ge2 158.05(4) . . ?
P6 Ir2 Ge2 96.28(4) . . ?
P4 Ir2 P5 98.27(6) . . ?
P6 Ir2 P5 99.13(6) . . ?
Ge2 Ir2 P5 96.04(4) . . ?
P4 Ir2 H201 84(3) . . ?
P6 Ir2 H201 171(3) . . ?
Ge2 Ir2 H201 79(3) . . ?
P5 Ir2 H201 89(3) . . ?
P4 Ir2 H202 86(4) . . ?
P6 Ir2 H202 87(4) . . ?
Ge2 Ir2 H202 78(4) . . ?
P5 Ir2 H202 172(4) . . ?
H201 Ir2 H202 84(5) . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 C8 122.1(5) . . ?
C3 C2 C8 118.2(5) . . ?
C99 B2 C107 104.1(4) . . ?
C99 B2 C123 113.1(4) . . ?
C107 B2 C123 113.2(5) . . ?
C99 B2 C115 112.0(4) . . ?
C107 B2 C115 112.7(4) . . ?
C123 B2 C115 102.1(4) . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 121.1(5) . . ?
C39 C34 Ge2 123.0(4) . . ?
C35 C34 Ge2 116.0(4) . . ?
C36 C35 C34 118.5(5) . . ?
C36 C35 C41 119.7(5) . . ?
C34 C35 C41 121.7(5) . . ?
C35 C36 C37 122.0(5) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 117.6(5) . . ?
C38 C37 C42 119.9(5) . . ?
C36 C37 C42 122.5(5) . . ?
C37 C38 C39 122.6(5) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C34 C39 C38 118.2(5) . . ?
C34 C39 C40 122.4(5) . . ?
C38 C39 C40 119.3(5) . . ?
C39 C40 Si5 113.6(4) . . ?
C39 C40 Si6 109.5(3) . . ?
Si5 C40 Si6 119.0(3) . . ?
C39 C40 H40 104.4 . . ?
Si5 C40 H40 104.4 . . ?
Si6 C40 H40 104.4 . . ?
C35 C41 Si8 111.9(4) . . ?
C35 C41 Si7 111.1(3) . . ?
Si8 C41 Si7 119.7(3) . . ?
C35 C41 H41 104.1 . . ?
Si8 C41 H41 104.1 . . ?
Si7 C41 H41 104.1 . . ?
C58 P4 C60 102.0(3) . . ?
C58 P4 C59 102.5(4) . . ?
C60 P4 C59 102.1(3) . . ?
C58 P4 Ir2 112.1(2) . . ?
C60 P4 Ir2 122.1(2) . . ?
C59 P4 Ir2 113.7(2) . . ?
C43 C42 C45 108.6(5) . . ?
C43 C42 C37 110.6(5) . . ?
C45 C42 C37 112.9(5) . . ?
C43 C42 C44 109.7(5) . . ?
C45 C42 C44 107.5(5) . . ?
C37 C42 C44 107.5(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si5 C46 H46A 109.5 . . ?
Si5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si5 C47 H47A 109.5 . . ?
Si5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si5 C48 H48A 109.5 . . ?
Si5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si6 C49 H49A 109.5 . . ?
Si6 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si6 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si6 C50 H50A 109.5 . . ?
Si6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C63 P5 C62 101.5(3) . . ?
C63 P5 C61 102.7(3) . . ?
C62 P5 C61 100.4(3) . . ?
C63 P5 Ir2 116.3(2) . . ?
C62 P5 Ir2 119.6(2) . . ?
C61 P5 Ir2 113.9(2) . . ?
C46 Si5 C48 107.6(3) . . ?
C46 Si5 C47 110.1(4) . . ?
C48 Si5 C47 109.1(3) . . ?
C46 Si5 C40 108.6(3) . . ?
C48 Si5 C40 108.9(3) . . ?
C47 Si5 C40 112.5(3) . . ?
C3 C4 C5 117.8(5) . . ?
C3 C4 C9 122.7(5) . . ?
C5 C4 C9 119.6(5) . . ?
Si6 C51 H51A 109.5 . . ?
Si6 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si6 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si7 C52 H52A 109.5 . . ?
Si7 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si7 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si7 C53 H53A 109.5 . . ?
Si7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si7 C54 H54A 109.5 . . ?
Si7 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si7 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si8 C55 H55A 109.5 . . ?
Si8 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si8 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si8 C56 H56A 109.5 . . ?
Si8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si8 C57 H57A 109.5 . . ?
Si8 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si8 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
P4 C58 H58A 109.5 . . ?
P4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
P4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
P4 C59 H59A 109.5 . . ?
P4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
P4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
P4 C60 H60A 109.5 . . ?
P4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
P4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P5 C61 H61A 109.5 . . ?
P5 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
P5 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
P5 C62 H62A 109.5 . . ?
P5 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
P5 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
P5 C63 H63A 109.5 . . ?
P5 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
P5 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
P6 C64 H64A 109.5 . . ?
P6 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
P6 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
P6 C65 H65A 109.5 . . ?
P6 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
P6 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
P6 C66 H66A 109.5 . . ?
P6 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
P6 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C67 C68 115.7(5) . . ?
C72 C67 B1 120.8(5) . . ?
C68 C67 B1 123.2(5) . . ?
C69 C68 C67 121.9(5) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C70 C69 C68 121.3(5) . . ?
C70 C69 C74 120.9(5) . . ?
C68 C69 C74 117.8(5) . . ?
C69 C70 C71 118.0(5) . . ?
C69 C70 H70 121.0 . . ?
C71 C70 H70 121.0 . . ?
C70 C71 C72 120.8(5) . . ?
C70 C71 C73 120.2(5) . . ?
C72 C71 C73 119.0(6) . . ?
C71 C72 C67 122.3(5) . . ?
C71 C72 H72 118.9 . . ?
C67 C72 H72 118.9 . . ?
F6 C73 F5 106.3(6) . . ?
F6 C73 F4 108.1(5) . . ?
F5 C73 F4 103.2(5) . . ?
F6 C73 C71 113.5(5) . . ?
F5 C73 C71 112.4(5) . . ?
F4 C73 C71 112.7(6) . . ?
F2 C74 F3 106.7(6) . . ?
F2 C74 F1 106.2(6) . . ?
F3 C74 F1 105.1(5) . . ?
F2 C74 C69 113.5(6) . . ?
F3 C74 C69 112.8(6) . . ?
F1 C74 C69 111.9(6) . . ?
C80 C75 C76 115.4(5) . . ?
C80 C75 B1 123.1(5) . . ?
C76 C75 B1 121.1(4) . . ?
C77 C76 C75 122.6(5) . . ?
C77 C76 H76 118.7 . . ?
C75 C76 H76 118.7 . . ?
C76 C77 C78 121.0(5) . . ?
C76 C77 C82 119.4(5) . . ?
C78 C77 C82 119.6(5) . . ?
C79 C78 C77 117.8(5) . . ?
C79 C78 H78 121.1 . . ?
C77 C78 H78 121.1 . . ?
C78 C79 C80 121.0(5) . . ?
C78 C79 C81 120.5(5) . . ?
C80 C79 C81 118.5(5) . . ?
C79 C80 C75 122.1(5) . . ?
C79 C80 H80 118.9 . . ?
C75 C80 H80 118.9 . . ?
F7 C81 F9 106.2(5) . . ?
F7 C81 F8 106.1(5) . . ?
F9 C81 F8 106.4(5) . . ?
F7 C81 C79 112.1(5) . . ?
F9 C81 C79 113.7(5) . . ?
F8 C81 C79 111.7(5) . . ?
F12 C82 F11 107.3(5) . . ?
F12 C82 F10 106.2(6) . . ?
F11 C82 F10 107.0(6) . . ?
F12 C82 C77 113.0(6) . . ?
F11 C82 C77 111.4(5) . . ?
F10 C82 C77 111.6(5) . . ?
C84 C83 C88 115.8(4) . . ?
C84 C83 B1 122.3(4) . . ?
C88 C83 B1 121.6(4) . . ?
C85 C84 C83 121.9(5) . . ?
C85 C84 H84 119.1 . . ?
C83 C84 H84 119.1 . . ?
C84 C85 C86 121.5(5) . . ?
C84 C85 C90 119.6(5) . . ?
C86 C85 C90 118.8(5) . . ?
C87 C86 C85 117.8(5) . . ?
C87 C86 H86 121.1 . . ?
C85 C86 H86 121.1 . . ?
C86 C87 C88 120.7(5) . . ?
C86 C87 C89 120.4(5) . . ?
C88 C87 C89 118.9(5) . . ?
C87 C88 C83 122.3(5) . . ?
C87 C88 H88 118.9 . . ?
C83 C88 H88 118.9 . . ?
F15 C89 F14 106.9(5) . . ?
F15 C89 F13 106.3(5) . . ?
F14 C89 F13 104.9(5) . . ?
F15 C89 C87 113.9(5) . . ?
F14 C89 C87 112.6(4) . . ?
F13 C89 C87 111.5(5) . . ?
F18 C90 F17 106.0(4) . . ?
F18 C90 F16 105.2(4) . . ?
F17 C90 F16 106.2(4) . . ?
F18 C90 C85 113.5(4) . . ?
F17 C90 C85 113.2(5) . . ?
F16 C90 C85 112.1(4) . . ?
C96 C91 C92 115.4(5) . . ?
C96 C91 B1 122.8(4) . . ?
C92 C91 B1 121.6(4) . . ?
C93 C92 C91 122.3(5) . . ?
C93 C92 H92 118.8 . . ?
C91 C92 H92 118.8 . . ?
C94 C93 C92 120.9(5) . . ?
C94 C93 C98 120.4(5) . . ?
C92 C93 C98 118.7(5) . . ?
C93 C94 C95 118.9(5) . . ?
C93 C94 H94 120.5 . . ?
C95 C94 H94 120.5 . . ?
C94 C95 C96 119.6(5) . . ?
C94 C95 C97 120.9(5) . . ?
C96 C95 C97 119.5(5) . . ?
C91 C96 C95 122.8(5) . . ?
C91 C96 H96 118.6 . . ?
C95 C96 H96 118.6 . . ?
F19 C97 F21 105.8(5) . . ?
F19 C97 F20 105.8(5) . . ?
F21 C97 F20 105.9(5) . . ?
F19 C97 C95 113.1(5) . . ?
F21 C97 C95 113.0(5) . . ?
F20 C97 C95 112.6(5) . . ?
F1C C98 F2C 107.8(9) . . ?
F5C C98 F4C 105.5(12) . . ?
F5C C98 F6C 105.7(13) . . ?
F4C C98 F6C 108.5(13) . . ?
F1C C98 F3C 103.7(8) . . ?
F2C C98 F3C 104.9(8) . . ?
F5C C98 C93 114.8(13) . . ?
F1C C98 C93 115.8(9) . . ?
F2C C98 C93 113.4(6) . . ?
F4C C98 C93 113.5(7) . . ?
F6C C98 C93 108.4(13) . . ?
F3C C98 C93 110.3(8) . . ?
C100 C99 C104 115.4(5) . . ?
C100 C99 B2 122.2(5) . . ?
C104 C99 B2 121.8(5) . . ?
C101 C100 C99 122.5(5) . . ?
C101 C100 H100 118.7 . . ?
C99 C100 H100 118.7 . . ?
C100 C101 C102 120.7(5) . . ?
C100 C101 C106 119.0(5) . . ?
C102 C101 C106 120.3(5) . . ?
C103 C102 C101 118.2(5) . . ?
C103 C102 H102 120.9 . . ?
C101 C102 H102 120.9 . . ?
C104 C103 C102 120.7(5) . . ?
C104 C103 C105 120.9(5) . . ?
C102 C103 C105 118.4(5) . . ?
C103 C104 C99 122.6(5) . . ?
C103 C104 H104 118.7 . . ?
C99 C104 H104 118.7 . . ?
F43 C105 F44 104.6(5) . . ?
F43 C105 F45 106.1(5) . . ?
F44 C105 F45 106.3(5) . . ?
F43 C105 C103 114.0(5) . . ?
F44 C105 C103 112.4(5) . . ?
F45 C105 C103 112.8(5) . . ?
F48 C106 F46 107.0(4) . . ?
F48 C106 F47 105.9(5) . . ?
F46 C106 F47 106.2(4) . . ?
F48 C106 C101 113.0(4) . . ?
F46 C106 C101 112.9(5) . . ?
F47 C106 C101 111.4(4) . . ?
C108 C107 C112 115.7(5) . . ?
C108 C107 B2 122.0(5) . . ?
C112 C107 B2 122.1(5) . . ?
C107 C108 C109 122.3(7) . . ?
C107 C108 H108 118.9 . . ?
C109 C108 H108 118.9 . . ?
C110 C109 C108 120.8(7) . . ?
C110 C109 C114 119.9(6) . . ?
C108 C109 C114 119.2(7) . . ?
C111 C110 C109 117.8(6) . . ?
C111 C110 H110 121.1 . . ?
C109 C110 H110 121.1 . . ?
C110 C111 C112 121.5(7) . . ?
C110 C111 C113 119.7(6) . . ?
C112 C111 C113 118.8(7) . . ?
C111 C112 C107 121.9(7) . . ?
C111 C112 H112 119.0 . . ?
C107 C112 H112 119.0 . . ?
F26 C113 F27 106.4(7) . . ?
F26 C113 F25 106.2(5) . . ?
F27 C113 F25 105.9(7) . . ?
F26 C113 C111 112.4(6) . . ?
F27 C113 C111 114.2(6) . . ?
F25 C113 C111 111.1(7) . . ?
F5D C114 F4D 112.1(10) . . ?
F1D C114 F2D 107.1(9) . . ?
F5D C114 F6D 101.1(11) . . ?
F4D C114 F6D 105.6(11) . . ?
F1D C114 F3D 109.2(10) . . ?
F2D C114 F3D 103.4(7) . . ?
F1D C114 C109 114.7(8) . . ?
F5D C114 C109 117.0(9) . . ?
F4D C114 C109 108.9(10) . . ?
F2D C114 C109 113.0(7) . . ?
F6D C114 C109 111.4(11) . . ?
F3D C114 C109 108.7(7) . . ?
C120 C115 C116 115.8(5) . . ?
C120 C115 B2 122.3(5) . . ?
C116 C115 B2 121.6(5) . . ?
C117 C116 C115 121.9(6) . . ?
C117 C116 H116 119.1 . . ?
C115 C116 H116 119.1 . . ?
C116 C117 C118 121.3(6) . . ?
C116 C117 C121 118.0(6) . . ?
C118 C117 C121 120.7(6) . . ?
C117 C118 C119 118.4(6) . . ?
C117 C118 H118 120.8 . . ?
C119 C118 H118 120.8 . . ?
C118 C119 C120 119.5(6) . . ?
C118 C119 C122 120.9(6) . . ?
C120 C119 C122 119.5(5) . . ?
C115 C120 C119 123.1(5) . . ?
C115 C120 H120 118.5 . . ?
C119 C120 H120 118.5 . . ?
F1B C121 F2B 111.5(9) . . ?
F5B C121 F4B 114.2(12) . . ?
F1B C121 F3B 103.6(8) . . ?
F2B C121 F3B 102.6(7) . . ?
F5B C121 F6B 100.8(9) . . ?
F4B C121 F6B 101.3(11) . . ?
F1B C121 C117 117.1(7) . . ?
F5B C121 C117 116.1(9) . . ?
F2B C121 C117 113.0(8) . . ?
F4B C121 C117 115.9(12) . . ?
F3B C121 C117 107.4(6) . . ?
F6B C121 C117 105.5(8) . . ?
F4A C122 F6A 109.0(13) . . ?
F3A C122 F1A 108.2(7) . . ?
F3A C122 F2A 108.8(6) . . ?
F1A C122 F2A 101.9(7) . . ?
F4A C122 F5A 106.0(9) . . ?
F6A C122 F5A 98.8(12) . . ?
F3A C122 C119 112.3(6) . . ?
F4A C122 C119 113.4(8) . . ?
F6A C122 C119 115.1(14) . . ?
F1A C122 C119 112.9(7) . . ?
F2A C122 C119 112.1(6) . . ?
F5A C122 C119 113.3(7) . . ?
C128 C123 C124 114.7(5) . . ?
C128 C123 B2 121.8(5) . . ?
C124 C123 B2 123.1(5) . . ?
C125 C124 C123 122.5(5) . . ?
C125 C124 H124 118.8 . . ?
C123 C124 H124 118.8 . . ?
C126 C125 C124 121.5(5) . . ?
C126 C125 C130 119.6(5) . . ?
C124 C125 C130 118.9(5) . . ?
C127 C126 C125 117.5(5) . . ?
C127 C126 H126 121.3 . . ?
C125 C126 H126 121.3 . . ?
C126 C127 C128 121.0(5) . . ?
C126 C127 C129 120.7(5) . . ?
C128 C127 C129 118.4(5) . . ?
C127 C128 C123 122.9(5) . . ?
C127 C128 H128 118.5 . . ?
C123 C128 H128 118.5 . . ?
F38 C129 F37 106.7(4) . . ?
F38 C129 F39 105.6(4) . . ?
F37 C129 F39 104.8(4) . . ?
F38 C129 C127 113.7(5) . . ?
F37 C129 C127 112.9(4) . . ?
F39 C129 C127 112.5(4) . . ?
F40 C130 F42 105.6(5) . . ?
F40 C130 F41 107.2(6) . . ?
F42 C130 F41 104.9(6) . . ?
F40 C130 C125 113.1(5) . . ?
F42 C130 C125 113.5(5) . . ?
F41 C130 C125 112.0(5) . . ?
C64 P6 C66 100.7(3) . . ?
C64 P6 C65 102.0(3) . . ?
C66 P6 C65 100.7(3) . . ?
C64 P6 Ir2 113.4(2) . . ?
C66 P6 Ir2 117.4(2) . . ?
C65 P6 Ir2 119.9(2) . . ?
C49 Si6 C51 107.9(3) . . ?
C49 Si6 C50 109.3(3) . . ?
C51 Si6 C50 109.6(3) . . ?
C49 Si6 C40 112.8(3) . . ?
C51 Si6 C40 107.1(3) . . ?
C50 Si6 C40 110.0(3) . . ?
P1 Ir1 P2 97.03(6) . . ?
P1 Ir1 P3 99.34(7) . . ?
P2 Ir1 P3 100.04(6) . . ?
P1 Ir1 Ge1 148.20(5) . . ?
P2 Ir1 Ge1 110.40(5) . . ?
P3 Ir1 Ge1 91.61(5) . . ?
P1 Ir1 H204 86(2) . . ?
P2 Ir1 H204 171(2) . . ?
P3 Ir1 H204 88(2) . . ?
Ge1 Ir1 H204 65(2) . . ?
P1 Ir1 H205 84(3) . . ?
P2 Ir1 H205 81(3) . . ?
P3 Ir1 H205 176(3) . . ?
Ge1 Ir1 H205 85(3) . . ?
H204 Ir1 H205 91(3) . . ?
C1 Ge1 Ir1 130.65(15) . . ?
C1 Ge1 H203 106(4) . . ?
Ir1 Ge1 H203 120(4) . . ?
P2 Ir11 Ge11 104.4(3) . . ?
P2 Ir11 P1 96.4(2) . . ?
Ge11 Ir11 P1 154.7(3) . . ?
P2 Ir11 P3 96.2(2) . . ?
Ge11 Ir11 P3 102.4(4) . . ?
P1 Ir11 P3 89.3(2) . . ?
P2 Ir11 H204 173(2) . . ?
Ge11 Ir11 H204 81(2) . . ?
P1 Ir11 H204 79(2) . . ?
P3 Ir11 H204 78(2) . . ?
P2 Ir11 H205 90(3) . . ?
Ge11 Ir11 H205 81(3) . . ?
P1 Ir11 H205 84(3) . . ?
P3 Ir11 H205 172(3) . . ?
H204 Ir11 H205 95(4) . . ?
C1 Ge11 Ir11 128.1(5) . . ?

_refine_diff_density_max         2.105
_refine_diff_density_min         -2.635
_refine_diff_density_rms         0.142



