# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_jcm05822a
_database_code_depnum_ccdc_archive 'CCDC 2262392'
loop_
_audit_author_name
_audit_author_address
'Jesus Campos'
;CSIC
Spain
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H64 B F24 Ge Ir N2 O P2'
_chemical_formula_weight         1634.68

_vrf_PLAT213_jcm05822a           
;
PROBLEM: Atom F19             has ADP max/min Ratio
RESPONSE: This is usual for the BArF anion due to the 
rotation of the CF3 groups. In fact, one of them has been
modeled over two positions.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   13.3461(6)
_cell_length_b                   14.9886(7)
_cell_length_c                   16.4410(7)
_cell_angle_alpha                87.795(2)
_cell_angle_beta                 82.652(2)
_cell_angle_gamma                87.704(2)
_cell_volume                     3257.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6780
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      24.71

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.662
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5938
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ' Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'IuS 3.0 Microfocus Source'
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            106971
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.1095
_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       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.856
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11779
_reflns_number_gt                8787
_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 APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+16.2434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11779
_refine_ls_number_parameters     883
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.068
_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
Ir1 Ir 0.07430(6) 0.16726(3) 0.71423(4) 0.0309(2) Uani 0.805(3) 1 d . . P A 1
Ir1B Ir 0.1057(2) 0.18084(13) 0.73784(17) 0.0291(6) Uiso 0.195(3) 1 d . . P A 2
P1 P 0.21063(14) 0.06928(12) 0.66251(11) 0.0360(4) Uani 1 1 d . . . . .
P2 P -0.02297(15) 0.28484(12) 0.78086(11) 0.0370(4) Uani 1 1 d . . . . .
Ge1 Ge -0.00786(6) 0.05134(5) 0.79544(5) 0.0419(2) Uani 1 1 d . . . . .
N1 N -0.0286(5) -0.0639(4) 0.7764(4) 0.0431(15) Uani 1 1 d . . . . .
N2 N -0.0799(5) 0.0375(4) 0.8967(3) 0.0395(14) Uani 1 1 d . . . . .
O1 O -0.0511(7) 0.1525(6) 0.5707(5) 0.098(3) Uani 1 1 d . . . . .
C1 C -0.0898(6) -0.1038(5) 0.8425(5) 0.0442(18) Uani 1 1 d . . . . .
C2 C -0.1210(6) -0.1915(6) 0.8461(6) 0.054(2) Uani 1 1 d . . . . .
H2 H -0.1002 -0.2307 0.8027 0.065 Uiso 1 1 calc R U . . .
C3 C -0.1841(7) -0.2197(7) 0.9159(7) 0.067(3) Uani 1 1 d . . . . .
H3 H -0.2058 -0.2795 0.9199 0.080 Uiso 1 1 calc R U . . .
C4 C -0.2154(7) -0.1642(7) 0.9782(6) 0.064(3) Uani 1 1 d . . . . .
H4 H -0.2600 -0.1850 1.0241 0.076 Uiso 1 1 calc R U . . .
C5 C -0.1832(6) -0.0788(6) 0.9753(5) 0.057(2) Uani 1 1 d . . . . .
H5 H -0.2044 -0.0405 1.0195 0.068 Uiso 1 1 calc R U . . .
C6 C -0.1190(6) -0.0478(5) 0.9073(5) 0.0444(19) Uani 1 1 d . . . . .
C7 C -0.0026(6) -0.1116(6) 0.6998(5) 0.0488(19) Uani 1 1 d . . . . .
H7A H -0.0659 -0.1281 0.6796 0.059 Uiso 1 1 calc R U . . .
H7B H 0.0353 -0.1677 0.7119 0.059 Uiso 1 1 calc R U . . .
C8 C 0.0598(6) -0.0594(6) 0.6324(5) 0.048(2) Uani 1 1 d . . . . .
H8A H 0.0251 -0.0009 0.6235 0.058 Uiso 1 1 calc R U . . .
H8B H 0.0643 -0.0922 0.5809 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1679(6) -0.0435(5) 0.6518(5) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.2154 -0.0715 0.6080 0.059 Uiso 1 1 calc R U . . .
H9B H 0.1765 -0.0774 0.7035 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0988(6) 0.1020(5) 0.9621(4) 0.0447(18) Uani 1 1 d . . . . .
H10A H -0.0718 0.0768 1.0117 0.054 Uiso 1 1 calc R U . . .
H10B H -0.1727 0.1123 0.9760 0.054 Uiso 1 1 calc R U . . .
C11 C -0.0510(6) 0.1896(6) 0.9378(4) 0.049(2) Uani 1 1 d . . . . .
H11A H 0.0209 0.1782 0.9162 0.058 Uiso 1 1 calc R U . . .
H11B H -0.0532 0.2258 0.9871 0.058 Uiso 1 1 calc R U . . .
C12 C -0.1030(6) 0.2434(5) 0.8726(4) 0.0412(17) Uani 1 1 d . . . . .
H12A H -0.1395 0.2954 0.8994 0.049 Uiso 1 1 calc R U . . .
H12B H -0.1544 0.2055 0.8544 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2680(7) 0.1055(6) 0.5553(5) 0.064(3) Uani 1 1 d . . . . .
C14 C 0.1870(9) 0.0831(11) 0.4972(6) 0.117(5) Uani 1 1 d . . . . .
H14A H 0.1251 0.1196 0.5115 0.176 Uiso 1 1 calc R U . . .
H14B H 0.1715 0.0197 0.5043 0.176 Uiso 1 1 calc R U . . .
H14C H 0.2142 0.0962 0.4400 0.176 Uiso 1 1 calc R U . . .
C15 C 0.3642(7) 0.0526(6) 0.5227(5) 0.063(3) Uani 1 1 d . . . . .
H15A H 0.3807 0.0659 0.4638 0.095 Uiso 1 1 calc R U . . .
H15B H 0.3534 -0.0115 0.5319 0.095 Uiso 1 1 calc R U . . .
H15C H 0.4202 0.0695 0.5514 0.095 Uiso 1 1 calc R U . . .
C16 C 0.2872(11) 0.2019(7) 0.5469(7) 0.124(6) Uani 1 1 d . . . . .
H16A H 0.3321 0.2174 0.5866 0.186 Uiso 1 1 calc R U . . .
H16B H 0.2231 0.2362 0.5574 0.186 Uiso 1 1 calc R U . . .
H16C H 0.3193 0.2161 0.4912 0.186 Uiso 1 1 calc R U . . .
C17 C 0.3133(7) 0.0445(5) 0.7303(5) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.3785(8) 0.1283(7) 0.7281(7) 0.083(3) Uani 1 1 d . . . . .
H18A H 0.3343 0.1822 0.7311 0.125 Uiso 1 1 calc R U . . .
H18B H 0.4251 0.1305 0.6770 0.125 Uiso 1 1 calc R U . . .
H18C H 0.4173 0.1251 0.7750 0.125 Uiso 1 1 calc R U . . .
C19 C 0.2653(9) 0.0254(8) 0.8165(6) 0.086(3) Uani 1 1 d . . . . .
H19A H 0.2233 -0.0269 0.8176 0.128 Uiso 1 1 calc R U . . .
H19B H 0.2232 0.0771 0.8361 0.128 Uiso 1 1 calc R U . . .
H19C H 0.3182 0.0133 0.8521 0.128 Uiso 1 1 calc R U . . .
C20 C 0.3826(6) -0.0367(6) 0.7040(6) 0.055(2) Uani 1 1 d . . . . .
H20A H 0.4274 -0.0513 0.7458 0.082 Uiso 1 1 calc R U . . .
H20B H 0.4233 -0.0226 0.6515 0.082 Uiso 1 1 calc R U . . .
H20C H 0.3412 -0.0880 0.6979 0.082 Uiso 1 1 calc R U . . .
C21 C 0.0564(8) 0.3741(6) 0.8194(7) 0.074(3) Uani 1 1 d . . . . .
C22 C 0.1524(9) 0.3231(8) 0.8582(8) 0.091(4) Uani 1 1 d . . . . .
H22A H 0.1991 0.3676 0.8715 0.137 Uiso 1 1 calc R U . . .
H22B H 0.1878 0.2824 0.8180 0.137 Uiso 1 1 calc R U . . .
H22C H 0.1272 0.2890 0.9082 0.137 Uiso 1 1 calc R U . . .
C23 C 0.1016(8) 0.4327(6) 0.7457(7) 0.073(3) Uani 1 1 d . . . . .
H23A H 0.0490 0.4741 0.7284 0.110 Uiso 1 1 calc R U . . .
H23B H 0.1279 0.3945 0.7001 0.110 Uiso 1 1 calc R U . . .
H23C H 0.1567 0.4668 0.7617 0.110 Uiso 1 1 calc R U . . .
C24 C 0.0061(9) 0.4224(8) 0.8892(7) 0.092(4) Uani 1 1 d . . . . .
H24A H 0.0552 0.4587 0.9113 0.139 Uiso 1 1 calc R U . . .
H24B H -0.0223 0.3797 0.9317 0.139 Uiso 1 1 calc R U . . .
H24C H -0.0483 0.4614 0.8715 0.139 Uiso 1 1 calc R U . . .
C25 C -0.1180(7) 0.3372(8) 0.7185(6) 0.074(3) Uani 1 1 d . . . . .
C26 C -0.0701(8) 0.3662(7) 0.6318(6) 0.073(3) Uani 1 1 d . . . . .
H26A H -0.0265 0.3173 0.6077 0.110 Uiso 1 1 calc R U . . .
H26B H -0.0298 0.4189 0.6350 0.110 Uiso 1 1 calc R U . . .
H26C H -0.1236 0.3808 0.5973 0.110 Uiso 1 1 calc R U . . .
C27 C -0.1994(9) 0.2757(9) 0.7139(7) 0.092(4) Uani 1 1 d . . . . .
H27A H -0.2467 0.3023 0.6781 0.137 Uiso 1 1 calc R U . . .
H27B H -0.2352 0.2645 0.7689 0.137 Uiso 1 1 calc R U . . .
H27C H -0.1707 0.2192 0.6915 0.137 Uiso 1 1 calc R U . . .
C28 C -0.1687(10) 0.4266(8) 0.7604(8) 0.105(5) Uani 1 1 d . . . . .
H28A H -0.2130 0.4566 0.7239 0.158 Uiso 1 1 calc R U . . .
H28B H -0.1155 0.4668 0.7697 0.158 Uiso 1 1 calc R U . . .
H28C H -0.2083 0.4106 0.8129 0.158 Uiso 1 1 calc R U . . .
C29 C -0.0034(8) 0.1601(6) 0.6247(6) 0.067(3) Uani 1 1 d . . . . .
C30 C 0.4163(5) 0.2402(4) 0.2229(4) 0.0311(15) Uani 1 1 d . . . . .
C31 C 0.4660(5) 0.2290(4) 0.1438(4) 0.0318(15) Uani 1 1 d . . . . .
H31 H 0.5001 0.2784 0.1167 0.038 Uiso 1 1 calc R U . . .
C32 C 0.4685(6) 0.1502(5) 0.1029(4) 0.0389(17) Uani 1 1 d . . . . .
C33 C 0.4161(6) 0.0775(5) 0.1395(4) 0.0423(18) Uani 1 1 d . . . . .
H33 H 0.4145 0.0237 0.1111 0.051 Uiso 1 1 calc R U . . .
C34 C 0.3666(5) 0.0856(4) 0.2176(4) 0.0344(15) Uani 1 1 d . . . . .
C35 C 0.3658(5) 0.1658(4) 0.2593(4) 0.0331(15) Uani 1 1 d . . . . .
H35 H 0.3303 0.1696 0.3130 0.040 Uiso 1 1 calc R U . . .
C36 C 0.5286(8) 0.1410(5) 0.0200(5) 0.057(2) Uani 1 1 d . . . . .
C37 C 0.3144(6) 0.0065(5) 0.2601(5) 0.0469(19) Uani 1 1 d . . . . .
C38 C 0.5435(5) 0.3156(4) 0.3001(4) 0.0295(14) Uani 1 1 d . . . . .
C39 C 0.6299(5) 0.3262(4) 0.2437(4) 0.0327(15) Uani 1 1 d . . . . .
H39 H 0.6217 0.3487 0.1901 0.039 Uiso 1 1 calc R U . . .
C40 C 0.7266(5) 0.3058(5) 0.2616(5) 0.0405(17) Uani 1 1 d . . . . .
C41 C 0.7422(6) 0.2761(5) 0.3405(5) 0.0431(18) Uani 1 1 d . . . . .
H41 H 0.8085 0.2632 0.3540 0.052 Uiso 1 1 calc R U . . .
C42 C 0.6593(6) 0.2662(5) 0.3979(4) 0.0406(18) Uani 1 1 d . . . . .
C43 C 0.5608(6) 0.2827(4) 0.3779(4) 0.0356(16) Uani 1 1 d . . . . .
H43 H 0.5048 0.2712 0.4182 0.043 Uiso 1 1 calc R U . . .
C44 C 0.8132(6) 0.3111(6) 0.1952(5) 0.053(2) Uani 1 1 d . . . . .
C45 C 0.6732(9) 0.2390(6) 0.4844(5) 0.068(3) Uani 1 1 d . U . . .
C46 C 0.3435(5) 0.3551(4) 0.3462(4) 0.0281(14) Uani 1 1 d . . . . .
C47 C 0.2407(5) 0.3401(4) 0.3426(4) 0.0307(15) Uani 1 1 d . . . . .
H47 H 0.2232 0.3085 0.2978 0.037 Uiso 1 1 calc R U . . .
C48 C 0.1634(5) 0.3694(4) 0.4017(4) 0.0321(15) Uani 1 1 d . . . . .
C49 C 0.1863(5) 0.4161(4) 0.4682(4) 0.0318(15) Uani 1 1 d . . . . .
H49 H 0.1343 0.4365 0.5089 0.038 Uiso 1 1 calc R U . . .
C50 C 0.2862(5) 0.4320(4) 0.4733(4) 0.0313(15) Uani 1 1 d . . . . .
C51 C 0.3616(5) 0.4030(4) 0.4139(4) 0.0318(15) Uani 1 1 d . . . . .
H51 H 0.4295 0.4161 0.4193 0.038 Uiso 1 1 calc R U . . .
C52 C 0.0566(6) 0.3508(5) 0.3943(4) 0.0416(17) Uani 1 1 d . . . . .
C53 C 0.3122(6) 0.4786(6) 0.5463(5) 0.0477(19) Uani 1 1 d . . . . .
C54 C 0.4298(5) 0.4216(4) 0.2100(4) 0.0287(14) Uani 1 1 d . U . . .
C55 C 0.3794(5) 0.4283(4) 0.1402(4) 0.0314(14) Uani 1 1 d . U . . .
H55 H 0.3459 0.3777 0.1255 0.038 Uiso 1 1 calc R U . . .
C56 C 0.3766(5) 0.5060(5) 0.0918(4) 0.0340(15) Uani 1 1 d . . . . .
C57 C 0.4215(5) 0.5820(5) 0.1135(4) 0.0396(17) Uani 1 1 d . . . . .
H57 H 0.4185 0.6361 0.0817 0.047 Uiso 1 1 calc R U . . .
C58 C 0.4707(6) 0.5770(4) 0.1827(4) 0.0380(16) Uani 1 1 d . . . . .
C59 C 0.4745(5) 0.4998(4) 0.2294(4) 0.0344(15) Uani 1 1 d . . . . .
H59 H 0.5087 0.4991 0.2767 0.041 Uiso 1 1 calc R U . . .
C60 C 0.3224(6) 0.5107(6) 0.0181(5) 0.0468(19) Uani 1 1 d . . . . .
C61 C 0.5182(6) 0.6597(5) 0.2073(5) 0.061(3) Uani 1 1 d D . . . .
F1 F 0.5993(5) 0.0756(4) 0.0189(3) 0.0825(18) Uani 1 1 d . . . . .
F2 F 0.4729(5) 0.1175(5) -0.0363(3) 0.094(2) Uani 1 1 d . . . . .
F3 F 0.5761(7) 0.2127(4) -0.0073(4) 0.122(3) Uani 1 1 d . . . . .
F4 F 0.2925(6) -0.0533(4) 0.2089(4) 0.104(2) Uani 1 1 d . . . . .
F5 F 0.2271(4) 0.0266(4) 0.3032(4) 0.0814(18) Uani 1 1 d . . . . .
F6 F 0.3686(4) -0.0349(4) 0.3131(4) 0.0820(18) Uani 1 1 d . . . . .
F7 F 0.8325(6) 0.2333(6) 0.1594(5) 0.133(3) Uani 1 1 d . . . . .
F8 F 0.8019(4) 0.3713(6) 0.1384(4) 0.124(3) Uani 1 1 d . . . . .
F9 F 0.8996(4) 0.3285(5) 0.2209(4) 0.0881(19) Uani 1 1 d . . . . .
F10 F 0.6117(8) 0.1736(6) 0.5132(5) 0.148(3) Uani 1 1 d . U . . .
F11 F 0.7579(6) 0.2017(7) 0.4941(4) 0.142(3) Uani 1 1 d . U . . .
F12 F 0.6475(8) 0.2969(5) 0.5366(3) 0.138(3) Uani 1 1 d . U . . .
F13 F 0.0303(4) 0.2712(3) 0.4271(4) 0.0739(16) Uani 1 1 d . . . . .
F14 F 0.0383(4) 0.3495(4) 0.3168(3) 0.0772(17) Uani 1 1 d . . . . .
F15 F -0.0094(3) 0.4090(3) 0.4316(3) 0.0646(14) Uani 1 1 d . . . . .
F16 F 0.2399(4) 0.5323(4) 0.5789(4) 0.0809(18) Uani 1 1 d . . . . .
F17 F 0.3944(4) 0.5241(4) 0.5309(3) 0.0761(17) Uani 1 1 d . . . . .
F18 F 0.3270(6) 0.4200(4) 0.6078(4) 0.107(2) Uani 1 1 d . . . . .
F19 F 0.2359(5) 0.5382(10) 0.0279(4) 0.211(7) Uani 1 1 d . . . . .
F20 F 0.3702(5) 0.5540(6) -0.0443(3) 0.116(3) Uani 1 1 d . . . . .
F21 F 0.3229(8) 0.4340(5) -0.0172(5) 0.148(4) Uani 1 1 d . . . . .
B1 B 0.4316(6) 0.3311(5) 0.2708(4) 0.0284(16) Uani 1 1 d . . . . .
F22 F 0.4703(12) 0.6958(16) 0.2699(15) 0.157(13) Uani 0.53(2) 1 d D U P B 1
F23 F 0.538(2) 0.7166(13) 0.1500(11) 0.149(12) Uani 0.53(2) 1 d D U P B 1
F24 F 0.6070(10) 0.6372(9) 0.2312(12) 0.086(5) Uani 0.53(2) 1 d D U P B 1
F22B F 0.5972(13) 0.6813(13) 0.1597(17) 0.144(13) Uani 0.47(2) 1 d D U P B 2
F23B F 0.537(3) 0.6594(11) 0.2807(10) 0.147(13) Uani 0.47(2) 1 d D U P B 2
F24B F 0.4580(10) 0.7322(8) 0.2009(12) 0.069(5) Uani 0.47(2) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C29 1.915(10) . ?
Ir1 P2 2.3649(18) . ?
Ir1 Ge1 2.3673(9) . ?
Ir1 P1 2.3826(17) . ?
Ir1B P2 2.332(2) . ?
Ir1B P1 2.412(2) . ?
Ir1B C29 2.540(11) . ?
Ir1B Ge1 2.587(2) . ?
P1 C9 1.828(8) . ?
P1 C17 1.890(8) . ?
P1 C13 1.897(8) . ?
P2 C12 1.836(7) . ?
P2 C25 1.862(9) . ?
P2 C21 1.914(10) . ?
Ge1 N1 1.805(6) . ?
Ge1 N2 1.821(6) . ?
N1 C1 1.403(9) . ?
N1 C7 1.468(10) . ?
N2 C6 1.397(10) . ?
N2 C10 1.465(9) . ?
O1 C29 1.168(11) . ?
C1 C6 1.389(11) . ?
C1 C2 1.391(11) . ?
C2 C3 1.395(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.359(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(11) . ?
C5 H5 0.9500 . ?
C7 C8 1.511(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.546(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.501(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.535(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.476(14) . ?
C13 C15 1.530(11) . ?
C13 C14 1.585(16) . ?
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 C19 1.501(13) . ?
C17 C20 1.541(11) . ?
C17 C18 1.553(13) . ?
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 C24 1.456(14) . ?
C21 C23 1.542(14) . ?
C21 C22 1.652(16) . ?
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 C27 1.464(15) . ?
C25 C26 1.540(12) . ?
C25 C28 1.614(15) . ?
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 . ?
C30 C31 1.394(9) . ?
C30 C35 1.401(10) . ?
C30 B1 1.633(9) . ?
C31 C32 1.380(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(11) . ?
C32 C36 1.498(11) . ?
C33 C34 1.374(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(9) . ?
C34 C37 1.502(10) . ?
C35 H35 0.9500 . ?
C36 F3 1.305(10) . ?
C36 F2 1.324(10) . ?
C36 F1 1.332(10) . ?
C37 F5 1.314(9) . ?
C37 F4 1.318(9) . ?
C37 F6 1.324(9) . ?
C38 C39 1.395(9) . ?
C38 C43 1.397(9) . ?
C38 B1 1.632(10) . ?
C39 C40 1.379(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(10) . ?
C40 C44 1.487(11) . ?
C41 C42 1.368(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.405(10) . ?
C42 C45 1.496(11) . ?
C43 H43 0.9500 . ?
C44 F8 1.292(10) . ?
C44 F9 1.317(9) . ?
C44 F7 1.326(11) . ?
C45 F12 1.252(10) . ?
C45 F11 1.267(11) . ?
C45 F10 1.337(13) . ?
C46 C51 1.399(9) . ?
C46 C47 1.408(9) . ?
C46 B1 1.636(9) . ?
C47 C48 1.392(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(9) . ?
C48 C52 1.484(10) . ?
C49 C50 1.378(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(9) . ?
C50 C53 1.496(10) . ?
C51 H51 0.9500 . ?
C52 F15 1.325(9) . ?
C52 F14 1.329(9) . ?
C52 F13 1.332(9) . ?
C53 F16 1.305(9) . ?
C53 F17 1.308(9) . ?
C53 F18 1.342(10) . ?
C54 C55 1.401(9) . ?
C54 C59 1.402(9) . ?
C54 B1 1.655(10) . ?
C55 C56 1.388(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(10) . ?
C56 C60 1.486(10) . ?
C57 C58 1.383(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.366(9) . ?
C58 C61 1.506(11) . ?
C59 H59 0.9500 . ?
C60 F19 1.203(10) . ?
C60 F20 1.303(10) . ?
C60 F21 1.307(11) . ?
C61 F23 1.256(11) . ?
C61 F23B 1.264(11) . ?
C61 F22 1.268(12) . ?
C61 F22B 1.274(12) . ?
C61 F24 1.323(11) . ?
C61 F24B 1.334(11) . ?

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
C29 Ir1 P2 96.7(3) . . ?
C29 Ir1 Ge1 95.6(3) . . ?
P2 Ir1 Ge1 95.34(5) . . ?
C29 Ir1 P1 97.1(3) . . ?
P2 Ir1 P1 163.43(9) . . ?
Ge1 Ir1 P1 92.33(5) . . ?
P2 Ir1B P1 163.9(2) . . ?
P2 Ir1B C29 82.3(2) . . ?
P1 Ir1B C29 81.6(2) . . ?
P2 Ir1B Ge1 90.51(8) . . ?
P1 Ir1B Ge1 86.47(9) . . ?
C29 Ir1B Ge1 76.9(3) . . ?
C9 P1 C17 100.3(4) . . ?
C9 P1 C13 104.8(4) . . ?
C17 P1 C13 110.4(4) . . ?
C9 P1 Ir1 111.5(3) . . ?
C17 P1 Ir1 117.0(3) . . ?
C13 P1 Ir1 111.8(3) . . ?
C9 P1 Ir1B 122.1(3) . . ?
C17 P1 Ir1B 102.3(3) . . ?
C13 P1 Ir1B 115.6(3) . . ?
C12 P2 C25 102.1(4) . . ?
C12 P2 C21 105.0(4) . . ?
C25 P2 C21 110.6(5) . . ?
C12 P2 Ir1B 111.3(2) . . ?
C25 P2 Ir1B 127.0(3) . . ?
C21 P2 Ir1B 99.3(3) . . ?
C12 P2 Ir1 111.3(2) . . ?
C25 P2 Ir1 113.2(4) . . ?
C21 P2 Ir1 113.8(3) . . ?
N1 Ge1 N2 89.3(3) . . ?
N1 Ge1 Ir1 132.9(2) . . ?
N2 Ge1 Ir1 137.8(2) . . ?
N1 Ge1 Ir1B 140.2(2) . . ?
N2 Ge1 Ir1B 128.8(2) . . ?
C1 N1 C7 120.0(7) . . ?
C1 N1 Ge1 111.1(5) . . ?
C7 N1 Ge1 128.3(5) . . ?
C6 N2 C10 120.8(6) . . ?
C6 N2 Ge1 110.6(5) . . ?
C10 N2 Ge1 128.6(5) . . ?
C6 C1 C2 120.5(7) . . ?
C6 C1 N1 114.2(7) . . ?
C2 C1 N1 125.2(8) . . ?
C1 C2 C3 117.6(9) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 121.9(9) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 120.4(9) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.8(9) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.6(8) . . ?
C1 C6 N2 114.6(7) . . ?
C5 C6 N2 125.7(8) . . ?
N1 C7 C8 114.5(7) . . ?
N1 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C9 113.1(7) . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 P1 121.2(6) . . ?
C8 C9 H9A 107.0 . . ?
P1 C9 H9A 107.0 . . ?
C8 C9 H9B 107.0 . . ?
P1 C9 H9B 107.0 . . ?
H9A C9 H9B 106.8 . . ?
N2 C10 C11 112.2(6) . . ?
N2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 113.2(7) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 P2 117.7(5) . . ?
C11 C12 H12A 107.9 . . ?
P2 C12 H12A 107.9 . . ?
C11 C12 H12B 107.9 . . ?
P2 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C16 C13 C15 109.2(8) . . ?
C16 C13 C14 108.9(10) . . ?
C15 C13 C14 105.3(9) . . ?
C16 C13 P1 113.2(7) . . ?
C15 C13 P1 114.5(6) . . ?
C14 C13 P1 105.3(7) . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C20 107.4(8) . . ?
C19 C17 C18 109.6(8) . . ?
C20 C17 C18 108.9(8) . . ?
C19 C17 P1 109.1(7) . . ?
C20 C17 P1 113.6(6) . . ?
C18 C17 P1 108.2(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 115.5(9) . . ?
C24 C21 C22 102.1(10) . . ?
C23 C21 C22 106.8(9) . . ?
C24 C21 P2 114.6(8) . . ?
C23 C21 P2 109.0(7) . . ?
C22 C21 P2 108.0(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 110.4(10) . . ?
C27 C25 C28 107.3(10) . . ?
C26 C25 C28 106.2(9) . . ?
C27 C25 P2 110.0(8) . . ?
C26 C25 P2 112.1(6) . . ?
C28 C25 P2 110.6(8) . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 Ir1 177.5(9) . . ?
O1 C29 Ir1B 177.5(9) . . ?
C31 C30 C35 115.8(6) . . ?
C31 C30 B1 119.5(6) . . ?
C35 C30 B1 124.2(6) . . ?
C32 C31 C30 123.6(7) . . ?
C32 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
C31 C32 C33 119.8(7) . . ?
C31 C32 C36 120.8(7) . . ?
C33 C32 C36 119.4(6) . . ?
C34 C33 C32 118.5(6) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 121.3(7) . . ?
C33 C34 C37 119.4(6) . . ?
C35 C34 C37 119.3(6) . . ?
C30 C35 C34 121.1(6) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
F3 C36 F2 108.2(8) . . ?
F3 C36 F1 105.6(9) . . ?
F2 C36 F1 103.1(6) . . ?
F3 C36 C32 113.9(6) . . ?
F2 C36 C32 112.7(8) . . ?
F1 C36 C32 112.5(7) . . ?
F5 C37 F4 104.2(7) . . ?
F5 C37 F6 104.8(7) . . ?
F4 C37 F6 107.5(7) . . ?
F5 C37 C34 114.1(6) . . ?
F4 C37 C34 113.2(7) . . ?
F6 C37 C34 112.3(7) . . ?
C39 C38 C43 115.4(6) . . ?
C39 C38 B1 120.1(5) . . ?
C43 C38 B1 124.2(6) . . ?
C40 C39 C38 123.5(6) . . ?
C40 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
C39 C40 C41 120.0(7) . . ?
C39 C40 C44 119.6(7) . . ?
C41 C40 C44 120.3(7) . . ?
C42 C41 C40 118.1(7) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 H41 121.0 . . ?
C41 C42 C43 121.4(7) . . ?
C41 C42 C45 119.7(7) . . ?
C43 C42 C45 118.9(8) . . ?
C38 C43 C42 121.4(7) . . ?
C38 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
F8 C44 F9 104.8(8) . . ?
F8 C44 F7 107.8(9) . . ?
F9 C44 F7 103.4(8) . . ?
F8 C44 C40 114.6(7) . . ?
F9 C44 C40 114.1(7) . . ?
F7 C44 C40 111.3(8) . . ?
F12 C45 F11 111.6(9) . . ?
F12 C45 F10 100.5(10) . . ?
F11 C45 F10 100.0(9) . . ?
F12 C45 C42 115.5(7) . . ?
F11 C45 C42 115.6(9) . . ?
F10 C45 C42 111.4(8) . . ?
C51 C46 C47 114.2(6) . . ?
C51 C46 B1 122.9(6) . . ?
C47 C46 B1 122.4(5) . . ?
C48 C47 C46 123.2(6) . . ?
C48 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
C47 C48 C49 119.9(6) . . ?
C47 C48 C52 120.3(6) . . ?
C49 C48 C52 119.8(6) . . ?
C50 C49 C48 118.3(6) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C49 C50 C51 120.8(6) . . ?
C49 C50 C53 118.8(6) . . ?
C51 C50 C53 120.3(6) . . ?
C50 C51 C46 123.5(6) . . ?
C50 C51 H51 118.3 . . ?
C46 C51 H51 118.3 . . ?
F15 C52 F14 106.8(6) . . ?
F15 C52 F13 105.4(6) . . ?
F14 C52 F13 105.3(7) . . ?
F15 C52 C48 113.6(6) . . ?
F14 C52 C48 112.8(6) . . ?
F13 C52 C48 112.2(6) . . ?
F16 C53 F17 107.9(7) . . ?
F16 C53 F18 103.7(7) . . ?
F17 C53 F18 106.6(8) . . ?
F16 C53 C50 113.6(7) . . ?
F17 C53 C50 113.3(6) . . ?
F18 C53 C50 111.1(7) . . ?
C55 C54 C59 115.5(6) . . ?
C55 C54 B1 123.8(6) . . ?
C59 C54 B1 120.6(6) . . ?
C56 C55 C54 122.4(6) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C57 C56 C55 120.1(6) . . ?
C57 C56 C60 118.8(6) . . ?
C55 C56 C60 121.0(7) . . ?
C58 C57 C56 118.2(6) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
C59 C58 C57 121.3(7) . . ?
C59 C58 C61 120.2(6) . . ?
C57 C58 C61 118.4(6) . . ?
C58 C59 C54 122.4(6) . . ?
C58 C59 H59 118.8 . . ?
C54 C59 H59 118.8 . . ?
F19 C60 F20 108.6(9) . . ?
F19 C60 F21 106.7(10) . . ?
F20 C60 F21 96.5(8) . . ?
F19 C60 C56 116.6(7) . . ?
F20 C60 C56 113.5(7) . . ?
F21 C60 C56 112.9(7) . . ?
F23 C61 F22 111.0(11) . . ?
F23B C61 F22B 109.0(11) . . ?
F23 C61 F24 104.1(10) . . ?
F22 C61 F24 103.2(10) . . ?
F23B C61 F24B 103.7(11) . . ?
F22B C61 F24B 101.7(10) . . ?
F23 C61 C58 114.7(10) . . ?
F23B C61 C58 115.5(10) . . ?
F22 C61 C58 113.8(10) . . ?
F22B C61 C58 113.7(11) . . ?
F24 C61 C58 109.0(9) . . ?
F24B C61 C58 111.8(8) . . ?
C38 B1 C30 103.6(5) . . ?
C38 B1 C46 113.2(5) . . ?
C30 B1 C46 115.6(6) . . ?
C38 B1 C54 109.7(5) . . ?
C30 B1 C54 112.3(5) . . ?
C46 B1 C54 102.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ge1 N1 C1 2.6(5) . . . . ?
Ir1 Ge1 N1 C1 -175.0(4) . . . . ?
Ir1B Ge1 N1 C1 167.2(4) . . . . ?
N2 Ge1 N1 C7 173.3(6) . . . . ?
Ir1 Ge1 N1 C7 -4.3(8) . . . . ?
Ir1B Ge1 N1 C7 -22.1(8) . . . . ?
N1 Ge1 N2 C6 -3.7(5) . . . . ?
Ir1 Ge1 N2 C6 173.7(3) . . . . ?
Ir1B Ge1 N2 C6 -171.1(4) . . . . ?
N1 Ge1 N2 C10 176.4(6) . . . . ?
Ir1 Ge1 N2 C10 -6.3(8) . . . . ?
Ir1B Ge1 N2 C10 8.9(7) . . . . ?
C7 N1 C1 C6 -172.5(6) . . . . ?
Ge1 N1 C1 C6 -0.9(8) . . . . ?
C7 N1 C1 C2 7.3(11) . . . . ?
Ge1 N1 C1 C2 178.8(6) . . . . ?
C6 C1 C2 C3 1.4(12) . . . . ?
N1 C1 C2 C3 -178.3(7) . . . . ?
C1 C2 C3 C4 0.6(13) . . . . ?
C2 C3 C4 C5 -1.9(14) . . . . ?
C3 C4 C5 C6 1.0(13) . . . . ?
C2 C1 C6 C5 -2.3(11) . . . . ?
N1 C1 C6 C5 177.5(7) . . . . ?
C2 C1 C6 N2 178.2(7) . . . . ?
N1 C1 C6 N2 -2.0(9) . . . . ?
C4 C5 C6 C1 1.0(12) . . . . ?
C4 C5 C6 N2 -179.5(7) . . . . ?
C10 N2 C6 C1 -176.0(6) . . . . ?
Ge1 N2 C6 C1 4.0(8) . . . . ?
C10 N2 C6 C5 4.4(11) . . . . ?
Ge1 N2 C6 C5 -175.5(6) . . . . ?
C1 N1 C7 C8 177.5(6) . . . . ?
Ge1 N1 C7 C8 7.5(10) . . . . ?
N1 C7 C8 C9 67.9(9) . . . . ?
C7 C8 C9 P1 -117.0(7) . . . . ?
C17 P1 C9 C8 155.0(7) . . . . ?
C13 P1 C9 C8 -90.5(7) . . . . ?
Ir1 P1 C9 C8 30.5(7) . . . . ?
Ir1B P1 C9 C8 43.3(8) . . . . ?
C6 N2 C10 C11 -179.4(6) . . . . ?
Ge1 N2 C10 C11 0.5(10) . . . . ?
N2 C10 C11 C12 70.7(8) . . . . ?
C10 C11 C12 P2 -128.8(6) . . . . ?
C25 P2 C12 C11 176.2(7) . . . . ?
C21 P2 C12 C11 -68.3(7) . . . . ?
Ir1B P2 C12 C11 38.1(6) . . . . ?
Ir1 P2 C12 C11 55.2(6) . . . . ?
C9 P1 C13 C16 167.5(9) . . . . ?
C17 P1 C13 C16 -85.3(9) . . . . ?
Ir1 P1 C13 C16 46.7(9) . . . . ?
Ir1B P1 C13 C16 30.2(10) . . . . ?
C9 P1 C13 C15 -66.5(8) . . . . ?
C17 P1 C13 C15 40.7(9) . . . . ?
Ir1 P1 C13 C15 172.6(7) . . . . ?
Ir1B P1 C13 C15 156.1(7) . . . . ?
C9 P1 C13 C14 48.6(8) . . . . ?
C17 P1 C13 C14 155.8(7) . . . . ?
Ir1 P1 C13 C14 -72.2(8) . . . . ?
Ir1B P1 C13 C14 -88.7(8) . . . . ?
C9 P1 C17 C19 -75.7(7) . . . . ?
C13 P1 C17 C19 174.2(7) . . . . ?
Ir1 P1 C17 C19 45.0(7) . . . . ?
Ir1B P1 C17 C19 50.7(7) . . . . ?
C9 P1 C17 C20 44.1(7) . . . . ?
C13 P1 C17 C20 -66.0(7) . . . . ?
Ir1 P1 C17 C20 164.8(5) . . . . ?
Ir1B P1 C17 C20 170.5(6) . . . . ?
C9 P1 C17 C18 165.2(7) . . . . ?
C13 P1 C17 C18 55.1(7) . . . . ?
Ir1 P1 C17 C18 -74.2(7) . . . . ?
Ir1B P1 C17 C18 -68.5(7) . . . . ?
C12 P2 C25 C27 -48.8(9) . . . . ?
C21 P2 C25 C27 -160.1(8) . . . . ?
Ir1B P2 C25 C27 80.0(8) . . . . ?
Ir1 P2 C25 C27 70.9(8) . . . . ?
C12 P2 C25 C26 -172.1(8) . . . . ?
C21 P2 C25 C26 76.6(9) . . . . ?
Ir1B P2 C25 C26 -43.3(10) . . . . ?
Ir1 P2 C25 C26 -52.4(9) . . . . ?
C12 P2 C25 C28 69.6(8) . . . . ?
C21 P2 C25 C28 -41.7(9) . . . . ?
Ir1B P2 C25 C28 -161.6(6) . . . . ?
Ir1 P2 C25 C28 -170.7(7) . . . . ?
C35 C30 C31 C32 -1.2(10) . . . . ?
B1 C30 C31 C32 171.1(6) . . . . ?
C30 C31 C32 C33 2.6(11) . . . . ?
C30 C31 C32 C36 -176.3(7) . . . . ?
C31 C32 C33 C34 -2.9(11) . . . . ?
C36 C32 C33 C34 176.0(7) . . . . ?
C32 C33 C34 C35 2.0(11) . . . . ?
C32 C33 C34 C37 -176.6(7) . . . . ?
C31 C30 C35 C34 0.3(9) . . . . ?
B1 C30 C35 C34 -171.7(6) . . . . ?
C33 C34 C35 C30 -0.7(10) . . . . ?
C37 C34 C35 C30 177.9(6) . . . . ?
C31 C32 C36 F3 0.3(12) . . . . ?
C33 C32 C36 F3 -178.6(8) . . . . ?
C31 C32 C36 F2 -123.5(8) . . . . ?
C33 C32 C36 F2 57.6(10) . . . . ?
C31 C32 C36 F1 120.5(8) . . . . ?
C33 C32 C36 F1 -58.4(11) . . . . ?
C33 C34 C37 F5 -140.4(7) . . . . ?
C35 C34 C37 F5 40.9(10) . . . . ?
C33 C34 C37 F4 -21.5(10) . . . . ?
C35 C34 C37 F4 159.8(7) . . . . ?
C33 C34 C37 F6 100.5(8) . . . . ?
C35 C34 C37 F6 -78.2(9) . . . . ?
C43 C38 C39 C40 0.3(10) . . . . ?
B1 C38 C39 C40 -173.3(6) . . . . ?
C38 C39 C40 C41 -2.7(11) . . . . ?
C38 C39 C40 C44 174.2(7) . . . . ?
C39 C40 C41 C42 1.5(11) . . . . ?
C44 C40 C41 C42 -175.3(7) . . . . ?
C40 C41 C42 C43 1.9(10) . . . . ?
C40 C41 C42 C45 -176.9(7) . . . . ?
C39 C38 C43 C42 3.1(9) . . . . ?
B1 C38 C43 C42 176.4(6) . . . . ?
C41 C42 C43 C38 -4.3(10) . . . . ?
C45 C42 C43 C38 174.5(7) . . . . ?
C39 C40 C44 F8 31.5(12) . . . . ?
C41 C40 C44 F8 -151.7(8) . . . . ?
C39 C40 C44 F9 152.3(7) . . . . ?
C41 C40 C44 F9 -30.9(11) . . . . ?
C39 C40 C44 F7 -91.2(10) . . . . ?
C41 C40 C44 F7 85.6(10) . . . . ?
C41 C42 C45 F12 112.9(11) . . . . ?
C43 C42 C45 F12 -65.9(13) . . . . ?
C41 C42 C45 F11 -20.1(13) . . . . ?
C43 C42 C45 F11 161.2(9) . . . . ?
C41 C42 C45 F10 -133.3(9) . . . . ?
C43 C42 C45 F10 47.9(11) . . . . ?
C51 C46 C47 C48 -0.6(9) . . . . ?
B1 C46 C47 C48 -172.4(6) . . . . ?
C46 C47 C48 C49 0.2(9) . . . . ?
C46 C47 C48 C52 -179.7(6) . . . . ?
C47 C48 C49 C50 0.0(9) . . . . ?
C52 C48 C49 C50 179.8(6) . . . . ?
C48 C49 C50 C51 0.4(9) . . . . ?
C48 C49 C50 C53 -177.3(6) . . . . ?
C49 C50 C51 C46 -1.0(10) . . . . ?
C53 C50 C51 C46 176.7(6) . . . . ?
C47 C46 C51 C50 1.0(9) . . . . ?
B1 C46 C51 C50 172.7(6) . . . . ?
C47 C48 C52 F15 -154.3(6) . . . . ?
C49 C48 C52 F15 25.9(9) . . . . ?
C47 C48 C52 F14 -32.6(9) . . . . ?
C49 C48 C52 F14 147.6(7) . . . . ?
C47 C48 C52 F13 86.2(8) . . . . ?
C49 C48 C52 F13 -93.6(8) . . . . ?
C49 C50 C53 F16 -28.1(10) . . . . ?
C51 C50 C53 F16 154.1(7) . . . . ?
C49 C50 C53 F17 -151.7(7) . . . . ?
C51 C50 C53 F17 30.5(10) . . . . ?
C49 C50 C53 F18 88.3(9) . . . . ?
C51 C50 C53 F18 -89.5(9) . . . . ?
C59 C54 C55 C56 2.1(9) . . . . ?
B1 C54 C55 C56 178.0(6) . . . . ?
C54 C55 C56 C57 -2.6(10) . . . . ?
C54 C55 C56 C60 -180.0(6) . . . . ?
C55 C56 C57 C58 1.8(10) . . . . ?
C60 C56 C57 C58 179.3(7) . . . . ?
C56 C57 C58 C59 -0.7(11) . . . . ?
C56 C57 C58 C61 -179.1(7) . . . . ?
C57 C58 C59 C54 0.4(11) . . . . ?
C61 C58 C59 C54 178.7(7) . . . . ?
C55 C54 C59 C58 -1.0(10) . . . . ?
B1 C54 C59 C58 -177.0(6) . . . . ?
C57 C56 C60 F19 -84.4(12) . . . . ?
C55 C56 C60 F19 93.0(12) . . . . ?
C57 C56 C60 F20 43.0(10) . . . . ?
C55 C56 C60 F20 -139.6(8) . . . . ?
C57 C56 C60 F21 151.5(8) . . . . ?
C55 C56 C60 F21 -31.1(11) . . . . ?
C59 C58 C61 F23 158.9(17) . . . . ?
C57 C58 C61 F23 -22.7(18) . . . . ?
C59 C58 C61 F23B -17(2) . . . . ?
C57 C58 C61 F23B 161.3(19) . . . . ?
C59 C58 C61 F22 -71.8(18) . . . . ?
C57 C58 C61 F22 106.6(17) . . . . ?
C59 C58 C61 F22B 110.1(17) . . . . ?
C57 C58 C61 F22B -71.5(18) . . . . ?
C59 C58 C61 F24 42.7(13) . . . . ?
C57 C58 C61 F24 -138.9(11) . . . . ?
C59 C58 C61 F24B -135.4(11) . . . . ?
C57 C58 C61 F24B 43.0(13) . . . . ?
C39 C38 B1 C30 76.9(7) . . . . ?
C43 C38 B1 C30 -96.2(7) . . . . ?
C39 C38 B1 C46 -157.1(6) . . . . ?
C43 C38 B1 C46 29.8(9) . . . . ?
C39 C38 B1 C54 -43.2(8) . . . . ?
C43 C38 B1 C54 143.7(6) . . . . ?
C31 C30 B1 C38 -76.4(7) . . . . ?
C35 C30 B1 C38 95.3(7) . . . . ?
C31 C30 B1 C46 159.2(6) . . . . ?
C35 C30 B1 C46 -29.2(9) . . . . ?
C31 C30 B1 C54 42.0(8) . . . . ?
C35 C30 B1 C54 -146.4(6) . . . . ?
C51 C46 B1 C38 32.2(8) . . . . ?
C47 C46 B1 C38 -156.8(6) . . . . ?
C51 C46 B1 C30 151.5(6) . . . . ?
C47 C46 B1 C30 -37.5(8) . . . . ?
C51 C46 B1 C54 -85.9(7) . . . . ?
C47 C46 B1 C54 85.1(7) . . . . ?
C55 C54 B1 C38 140.9(6) . . . . ?
C59 C54 B1 C38 -43.4(8) . . . . ?
C55 C54 B1 C30 26.2(9) . . . . ?
C59 C54 B1 C30 -158.1(6) . . . . ?
C55 C54 B1 C46 -98.5(7) . . . . ?
C59 C54 B1 C46 77.1(7) . . . . ?

_refine_diff_density_max         1.565
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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_jcm07521a_a
_database_code_depnum_ccdc_archive 'CCDC 2262394'
loop_
_audit_author_name
_audit_author_address
'Jesus Campos'
;CSIC
Spain
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H64 B F24 Ge Ir N2 O P2'
_chemical_formula_weight         1634.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.6734(5)
_cell_length_b                   38.7728(17)
_cell_length_c                   17.8177(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.653(2)
_cell_angle_gamma                90
_cell_volume                     6680.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.25

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             3248
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.596
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ' Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'IuS 3.0 Microfocus Source'
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            106932
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13106
_reflns_number_gt                9630
_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 APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+32.8813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13106
_refine_ls_number_parameters     850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.06768(3) 0.38155(2) 0.16374(2) 0.02927(9) Uani 1 1 d . . . . .
Ge1 Ge 0.25940(8) 0.38183(2) 0.25534(4) 0.03075(16) Uani 1 1 d . . . . .
N1 N 0.4349(6) 0.36530(15) 0.2605(3) 0.0361(14) Uani 1 1 d . . . . .
N2 N 0.2906(6) 0.40182(15) 0.3465(3) 0.0352(14) Uani 1 1 d . . . . .
O1 O -0.1855(8) 0.37784(18) 0.0633(5) 0.090(3) Uani 1 1 d . . . . .
P1 P 0.11274(19) 0.32305(4) 0.13692(10) 0.0291(4) Uani 1 1 d . . . . .
P2 P 0.0319(2) 0.44091(4) 0.18745(10) 0.0304(4) Uani 1 1 d . . . . .
C1 C 0.5052(7) 0.37522(16) 0.3265(4) 0.0318(16) Uani 1 1 d . . . . .
C2 C 0.6414(8) 0.3675(2) 0.3462(5) 0.0444(19) Uani 1 1 d . . . . .
H2 H 0.6956 0.3539 0.3138 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6974(8) 0.3796(2) 0.4130(5) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.7903 0.3740 0.4268 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6214(10) 0.3996(2) 0.4598(5) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.6637 0.4084 0.5046 0.064 Uiso 1 1 calc R U . . .
C5 C 0.4828(9) 0.4074(2) 0.4430(4) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.4291 0.4202 0.4769 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4252(8) 0.39549(19) 0.3741(4) 0.0367(17) Uani 1 1 d . . . . .
C7 C 0.5043(8) 0.3436(2) 0.2062(4) 0.0412(18) Uani 1 1 d . . . . .
H7A H 0.5408 0.3227 0.2315 0.049 Uiso 1 1 calc R U . . .
H7B H 0.5834 0.3564 0.1856 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4049(7) 0.33325(19) 0.1423(4) 0.0366(17) Uani 1 1 d . . . . .
H8A H 0.4569 0.3209 0.1035 0.044 Uiso 1 1 calc R U . . .
H8B H 0.3647 0.3543 0.1190 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2866(8) 0.30985(18) 0.1692(4) 0.0366(17) Uani 1 1 d . . . . .
H9A H 0.2897 0.3094 0.2248 0.044 Uiso 1 1 calc R U . . .
H9B H 0.3035 0.2860 0.1516 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1942(8) 0.4202(2) 0.3913(4) 0.0421(18) Uani 1 1 d . . . . .
H10A H 0.2383 0.4415 0.4113 0.051 Uiso 1 1 calc R U . . .
H10B H 0.1681 0.4057 0.4344 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0658(8) 0.4296(2) 0.3453(4) 0.0403(18) Uani 1 1 d . . . . .
H11A H -0.0016 0.4409 0.3781 0.048 Uiso 1 1 calc R U . . .
H11B H 0.0225 0.4084 0.3247 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1005(9) 0.45412(18) 0.2801(4) 0.0390(18) Uani 1 1 d . . . . .
H12A H 0.2023 0.4561 0.2777 0.047 Uiso 1 1 calc R U . . .
H12B H 0.0639 0.4773 0.2915 0.047 Uiso 1 1 calc R U . . .
C13 C -0.0033(8) 0.29425(18) 0.1928(4) 0.0381(17) Uani 1 1 d . . . . .
C14 C 0.0193(10) 0.25533(19) 0.1774(5) 0.053(2) Uani 1 1 d . . . . .
H14A H -0.0387 0.2417 0.2105 0.079 Uiso 1 1 calc R U . . .
H14B H 0.1168 0.2495 0.1872 0.079 Uiso 1 1 calc R U . . .
H14C H -0.0058 0.2502 0.1249 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0305(10) 0.3006(2) 0.2765(4) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.0236 0.3254 0.2872 0.082 Uiso 1 1 calc R U . . .
H15B H 0.1247 0.2927 0.2886 0.082 Uiso 1 1 calc R U . . .
H15C H -0.0352 0.2880 0.3069 0.082 Uiso 1 1 calc R U . . .
C16 C -0.1557(8) 0.3034(2) 0.1779(5) 0.054(2) Uani 1 1 d . . . . .
H16A H -0.2137 0.2893 0.2099 0.080 Uiso 1 1 calc R U . . .
H16B H -0.1805 0.2990 0.1251 0.080 Uiso 1 1 calc R U . . .
H16C H -0.1704 0.3279 0.1893 0.080 Uiso 1 1 calc R U . . .
C17 C 0.1092(8) 0.31154(19) 0.0336(4) 0.0389(17) Uani 1 1 d . . . . .
C18 C 0.2015(10) 0.2803(2) 0.0175(5) 0.059(2) Uani 1 1 d . . . . .
H18A H 0.1695 0.2603 0.0458 0.088 Uiso 1 1 calc R U . . .
H18B H 0.2973 0.2856 0.0326 0.088 Uiso 1 1 calc R U . . .
H18C H 0.1964 0.2751 -0.0363 0.088 Uiso 1 1 calc R U . . .
C19 C -0.0369(9) 0.3041(2) 0.0027(5) 0.051(2) Uani 1 1 d . . . . .
H19A H -0.0348 0.3015 -0.0520 0.076 Uiso 1 1 calc R U . . .
H19B H -0.0981 0.3233 0.0151 0.076 Uiso 1 1 calc R U . . .
H19C H -0.0713 0.2828 0.0251 0.076 Uiso 1 1 calc R U . . .
C20 C 0.1656(9) 0.3426(2) -0.0101(4) 0.049(2) Uani 1 1 d . . . . .
H20A H 0.1621 0.3375 -0.0640 0.074 Uiso 1 1 calc R U . . .
H20B H 0.2615 0.3471 0.0063 0.074 Uiso 1 1 calc R U . . .
H20C H 0.1089 0.3630 -0.0004 0.074 Uiso 1 1 calc R U . . .
C21 C 0.1372(8) 0.46653(18) 0.1205(4) 0.0388(18) Uani 1 1 d . . . . .
C22 C 0.2909(8) 0.4584(2) 0.1347(5) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.3463 0.4718 0.0999 0.077 Uiso 1 1 calc R U . . .
H22B H 0.3069 0.4338 0.1268 0.077 Uiso 1 1 calc R U . . .
H22C H 0.3176 0.4646 0.1865 0.077 Uiso 1 1 calc R U . . .
C23 C 0.1001(10) 0.4561(2) 0.0388(4) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.0015 0.4603 0.0284 0.082 Uiso 1 1 calc R U . . .
H23B H 0.1203 0.4316 0.0317 0.082 Uiso 1 1 calc R U . . .
H23C H 0.1550 0.4698 0.0043 0.082 Uiso 1 1 calc R U . . .
C24 C 0.1174(10) 0.5059(2) 0.1294(5) 0.056(2) Uani 1 1 d . . . . .
H24A H 0.1463 0.5128 0.1804 0.085 Uiso 1 1 calc R U . . .
H24B H 0.0198 0.5117 0.1206 0.085 Uiso 1 1 calc R U . . .
H24C H 0.1737 0.5180 0.0930 0.085 Uiso 1 1 calc R U . . .
C25 C -0.1537(9) 0.4562(2) 0.1875(4) 0.0431(19) Uani 1 1 d . . . . .
C26 C -0.1721(10) 0.4903(2) 0.2314(6) 0.068(3) Uani 1 1 d . . . . .
H26A H -0.1048 0.5073 0.2147 0.101 Uiso 1 1 calc R U . . .
H26B H -0.1573 0.4860 0.2852 0.101 Uiso 1 1 calc R U . . .
H26C H -0.2660 0.4991 0.2222 0.101 Uiso 1 1 calc R U . . .
C27 C -0.2379(9) 0.4289(2) 0.2282(5) 0.058(2) Uani 1 1 d . . . . .
H27A H -0.3334 0.4369 0.2326 0.086 Uiso 1 1 calc R U . . .
H27B H -0.1969 0.4250 0.2784 0.086 Uiso 1 1 calc R U . . .
H27C H -0.2372 0.4073 0.1996 0.086 Uiso 1 1 calc R U . . .
C28 C -0.2166(9) 0.4615(2) 0.1091(5) 0.051(2) Uani 1 1 d . . . . .
H28A H -0.3165 0.4652 0.1124 0.077 Uiso 1 1 calc R U . . .
H28B H -0.1998 0.4410 0.0785 0.077 Uiso 1 1 calc R U . . .
H28C H -0.1742 0.4816 0.0858 0.077 Uiso 1 1 calc R U . . .
C29 C -0.0887(10) 0.3797(2) 0.1009(5) 0.051(2) Uani 1 1 d . . . . .
C30 C 0.2061(8) 0.35270(19) 0.7266(4) 0.0368(16) Uani 1 1 d . . . . .
C31 C 0.1694(8) 0.31740(18) 0.7259(4) 0.0366(17) Uani 1 1 d . . . . .
H31 H 0.2314 0.3013 0.7049 0.044 Uiso 1 1 calc R U . . .
C32 C 0.0469(8) 0.30537(19) 0.7543(4) 0.0385(17) Uani 1 1 d . . . . .
C33 C -0.0455(9) 0.3275(2) 0.7870(4) 0.0440(19) Uani 1 1 d . . . . .
H33 H -0.1298 0.3192 0.8063 0.053 Uiso 1 1 calc R U . . .
C34 C -0.0108(8) 0.36239(19) 0.7905(4) 0.0407(18) Uani 1 1 d . . . . .
C35 C 0.1091(8) 0.37467(17) 0.7616(4) 0.0339(16) Uani 1 1 d . . . . .
H35 H 0.1283 0.3987 0.7649 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0207(9) 0.2669(2) 0.7548(5) 0.049(2) Uani 1 1 d . . . . .
C37 C -0.1114(10) 0.3874(2) 0.8244(6) 0.057(2) Uani 1 1 d . . . . .
C38 C 0.4259(8) 0.34422(17) 0.6375(4) 0.0317(15) Uani 1 1 d . . . . .
C39 C 0.3437(8) 0.33334(18) 0.5761(4) 0.0368(17) Uani 1 1 d . . . . .
H39 H 0.2465 0.3367 0.5769 0.044 Uiso 1 1 calc R U . . .
C40 C 0.4006(8) 0.31773(18) 0.5141(4) 0.0358(17) Uani 1 1 d . . . . .
C41 C 0.5418(9) 0.31264(19) 0.5111(4) 0.0418(19) Uani 1 1 d . . . . .
H41 H 0.5806 0.3020 0.4686 0.050 Uiso 1 1 calc R U . . .
C42 C 0.6254(8) 0.32320(19) 0.5708(4) 0.0402(18) Uani 1 1 d . . . . .
C43 C 0.5678(8) 0.33866(18) 0.6327(4) 0.0371(17) Uani 1 1 d . . . . .
H43 H 0.6271 0.3457 0.6733 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3069(11) 0.3063(2) 0.4510(5) 0.055(2) Uani 1 1 d . . . . .
C45 C 0.7777(9) 0.3186(2) 0.5698(5) 0.053(2) Uani 1 1 d . . . . .
C46 C 0.3519(8) 0.40570(18) 0.6708(4) 0.0366(17) Uani 1 1 d . . . . .
C47 C 0.2322(9) 0.4190(2) 0.6343(4) 0.0420(18) Uani 1 1 d . . . . .
H47 H 0.1508 0.4053 0.6312 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2313(10) 0.4523(2) 0.6022(5) 0.050(2) Uani 1 1 d . . . . .
C49 C 0.3505(11) 0.4724(2) 0.6042(5) 0.055(2) Uani 1 1 d . . . . .
H49 H 0.3496 0.4948 0.5824 0.067 Uiso 1 1 calc R U . . .
C50 C 0.4707(10) 0.4595(2) 0.6382(5) 0.050(2) Uani 1 1 d . . . . .
C51 C 0.4698(9) 0.42652(19) 0.6710(4) 0.0429(19) Uani 1 1 d . . . . .
H51 H 0.5527 0.4181 0.6942 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1027(11) 0.4655(3) 0.5676(6) 0.063(3) Uani 1 1 d . . . . .
C53 C 0.5934(13) 0.4806(3) 0.6413(8) 0.077(3) Uani 1 1 d . . . . .
C54 C 0.4404(7) 0.36460(19) 0.7854(4) 0.0345(16) Uani 1 1 d . . . . .
C55 C 0.4863(8) 0.33289(18) 0.8139(4) 0.0352(16) Uani 1 1 d . . . . .
H55 H 0.4818 0.3132 0.7822 0.042 Uiso 1 1 calc R U . . .
C56 C 0.5383(8) 0.3290(2) 0.8872(4) 0.0369(17) Uani 1 1 d . . . . .
C57 C 0.5456(8) 0.3571(2) 0.9360(4) 0.0410(18) Uani 1 1 d . . . . .
H57 H 0.5789 0.3546 0.9864 0.049 Uiso 1 1 calc R U . . .
C58 C 0.5026(7) 0.38873(18) 0.9084(4) 0.0329(16) Uani 1 1 d . . . . .
C59 C 0.4466(8) 0.3931(2) 0.8348(4) 0.0397(17) Uani 1 1 d . . . . .
H59 H 0.4133 0.4150 0.8188 0.048 Uiso 1 1 calc R U . . .
C60 C 0.5826(8) 0.2945(2) 0.9142(4) 0.0405(18) Uani 1 1 d . . . . .
C61 C 0.5089(10) 0.4204(2) 0.9587(5) 0.052(2) Uani 1 1 d . . . . .
F1 F 0.0993(7) 0.25083(14) 0.8061(3) 0.0830(19) Uani 1 1 d . . . . .
F2 F -0.1093(6) 0.25921(13) 0.7680(3) 0.0721(16) Uani 1 1 d . . . . .
F3 F 0.0492(6) 0.25216(12) 0.6904(3) 0.0633(14) Uani 1 1 d . . . . .
F4 F -0.2102(11) 0.3964(3) 0.7840(5) 0.195(6) Uani 1 1 d . . . . .
F5 F -0.1683(10) 0.3749(2) 0.8830(5) 0.148(4) Uani 1 1 d . . . . .
F6 F -0.0544(9) 0.4135(2) 0.8538(8) 0.188(6) Uani 1 1 d . . . . .
F7 F 0.2301(8) 0.28014(17) 0.4689(4) 0.109(3) Uani 1 1 d . . . . .
F8 F 0.3685(8) 0.2985(2) 0.3889(3) 0.124(3) Uani 1 1 d . . . . .
F9 F 0.2172(8) 0.33042(16) 0.4294(3) 0.097(2) Uani 1 1 d . . . . .
F10 F 0.8228(6) 0.30711(17) 0.5037(3) 0.0793(18) Uani 1 1 d . . . . .
F11 F 0.8203(6) 0.29499(15) 0.6205(3) 0.0714(16) Uani 1 1 d . . . . .
F12 F 0.8471(5) 0.34723(15) 0.5861(4) 0.0790(18) Uani 1 1 d . . . . .
F13 F 0.1246(10) 0.4892(3) 0.5173(8) 0.226(7) Uani 1 1 d . . . . .
F14 F 0.0234(8) 0.4426(2) 0.5312(4) 0.118(3) Uani 1 1 d . . . . .
F15 F 0.0154(8) 0.4776(2) 0.6147(4) 0.128(3) Uani 1 1 d . . . . .
F16 F 0.6943(10) 0.4705(3) 0.6798(8) 0.200(6) Uani 1 1 d . . . . .
F17 F 0.5715(11) 0.5112(2) 0.6708(7) 0.178(5) Uani 1 1 d . . . . .
F18 F 0.6388(13) 0.4888(4) 0.5787(6) 0.223(7) Uani 1 1 d . . . . .
F19 F 0.4860(6) 0.27087(13) 0.9018(3) 0.0704(15) Uani 1 1 d . . . . .
F20 F 0.6120(7) 0.29325(15) 0.9869(3) 0.0759(17) Uani 1 1 d . . . . .
F21 F 0.6927(6) 0.28357(14) 0.8805(3) 0.0708(16) Uani 1 1 d . . . . .
F22 F 0.5107(7) 0.41249(16) 1.0306(3) 0.0803(18) Uani 1 1 d . . . . .
F23 F 0.4085(9) 0.44209(18) 0.9461(4) 0.113(3) Uani 1 1 d . . . . .
F24 F 0.6260(7) 0.43753(17) 0.9490(3) 0.094(2) Uani 1 1 d . . . . .
B1 B 0.3558(9) 0.3667(2) 0.7049(5) 0.0319(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C29 1.857(9) . ?
Ir1 P1 2.3611(17) . ?
Ir1 P2 2.3673(17) . ?
Ir1 Ge1 2.4349(7) . ?
Ge1 N1 1.815(6) . ?
Ge1 N2 1.817(6) . ?
N1 C1 1.395(9) . ?
N1 C7 1.460(9) . ?
N2 C6 1.399(9) . ?
N2 C10 1.435(9) . ?
O1 C29 1.138(10) . ?
P1 C9 1.835(7) . ?
P1 C13 1.888(8) . ?
P1 C17 1.893(8) . ?
P2 C12 1.834(7) . ?
P2 C21 1.875(8) . ?
P2 C25 1.890(8) . ?
C1 C2 1.386(10) . ?
C1 C6 1.405(10) . ?
C2 C3 1.376(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(10) . ?
C5 H5 0.9500 . ?
C7 C8 1.523(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.547(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.513(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.546(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.532(11) . ?
C13 C15 1.537(11) . ?
C13 C14 1.550(10) . ?
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 C19 1.530(11) . ?
C17 C18 1.536(11) . ?
C17 C20 1.543(11) . ?
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 C22 1.533(11) . ?
C21 C24 1.546(11) . ?
C21 C23 1.544(10) . ?
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 C28 1.521(11) . ?
C25 C27 1.533(11) . ?
C25 C26 1.549(11) . ?
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 . ?
C30 C31 1.414(10) . ?
C30 C35 1.424(10) . ?
C30 B1 1.605(11) . ?
C31 C32 1.383(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(11) . ?
C32 C36 1.514(10) . ?
C33 C34 1.397(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(10) . ?
C34 C37 1.511(11) . ?
C35 H35 0.9500 . ?
C36 F3 1.318(10) . ?
C36 F2 1.321(10) . ?
C36 F1 1.326(10) . ?
C37 F4 1.230(12) . ?
C37 F6 1.261(12) . ?
C37 F5 1.288(11) . ?
C38 C43 1.395(10) . ?
C38 C39 1.398(10) . ?
C38 B1 1.646(10) . ?
C39 C40 1.387(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(11) . ?
C40 C44 1.492(11) . ?
C41 C42 1.379(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(10) . ?
C42 C45 1.485(12) . ?
C43 H43 0.9500 . ?
C44 F7 1.301(10) . ?
C44 F8 1.307(11) . ?
C44 F9 1.327(11) . ?
C45 F12 1.325(10) . ?
C45 F10 1.343(10) . ?
C45 F11 1.343(10) . ?
C46 C51 1.398(11) . ?
C46 C47 1.409(10) . ?
C46 B1 1.628(10) . ?
C47 C48 1.410(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(13) . ?
C48 C52 1.465(12) . ?
C49 C50 1.389(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.406(11) . ?
C50 C53 1.442(13) . ?
C51 H51 0.9500 . ?
C52 F15 1.295(12) . ?
C52 F13 1.306(12) . ?
C52 F14 1.330(12) . ?
C53 F16 1.240(14) . ?
C53 F18 1.250(14) . ?
C53 F17 1.318(14) . ?
C54 C55 1.398(10) . ?
C54 C59 1.414(10) . ?
C54 B1 1.634(10) . ?
C55 C56 1.393(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.396(10) . ?
C56 C60 1.483(10) . ?
C57 C58 1.380(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.414(10) . ?
C58 C61 1.519(10) . ?
C59 H59 0.9500 . ?
C60 F21 1.308(9) . ?
C60 F20 1.319(9) . ?
C60 F19 1.322(9) . ?
C61 F23 1.300(11) . ?
C61 F22 1.316(10) . ?
C61 F24 1.330(11) . ?

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
C29 Ir1 P1 89.6(2) . . ?
C29 Ir1 P2 91.4(2) . . ?
P1 Ir1 P2 177.29(7) . . ?
C29 Ir1 Ge1 174.7(3) . . ?
P1 Ir1 Ge1 89.91(5) . . ?
P2 Ir1 Ge1 89.35(5) . . ?
N1 Ge1 N2 88.5(3) . . ?
N1 Ge1 Ir1 136.57(19) . . ?
N2 Ge1 Ir1 134.8(2) . . ?
C1 N1 C7 119.7(6) . . ?
C1 N1 Ge1 112.2(5) . . ?
C7 N1 Ge1 128.1(5) . . ?
C6 N2 C10 120.3(6) . . ?
C6 N2 Ge1 111.6(5) . . ?
C10 N2 Ge1 128.0(5) . . ?
C9 P1 C13 102.9(3) . . ?
C9 P1 C17 103.3(3) . . ?
C13 P1 C17 112.3(3) . . ?
C9 P1 Ir1 112.2(2) . . ?
C13 P1 Ir1 110.2(2) . . ?
C17 P1 Ir1 115.1(2) . . ?
C12 P2 C21 103.6(3) . . ?
C12 P2 C25 103.4(4) . . ?
C21 P2 C25 111.5(4) . . ?
C12 P2 Ir1 112.4(2) . . ?
C21 P2 Ir1 108.5(2) . . ?
C25 P2 Ir1 116.7(2) . . ?
C2 C1 N1 126.2(7) . . ?
C2 C1 C6 120.3(7) . . ?
N1 C1 C6 113.5(6) . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 121.0(8) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.3(7) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.0(8) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
N2 C6 C1 114.2(6) . . ?
N2 C6 C5 126.0(7) . . ?
C1 C6 C5 119.8(7) . . ?
N1 C7 C8 110.8(6) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 112.4(6) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 P1 114.8(5) . . ?
C8 C9 H9A 108.6 . . ?
P1 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
P1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
N2 C10 C11 110.8(6) . . ?
N2 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 111.3(7) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 P2 115.1(5) . . ?
C11 C12 H12A 108.5 . . ?
P2 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
P2 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C16 C13 C15 107.9(7) . . ?
C16 C13 C14 109.6(7) . . ?
C15 C13 C14 107.5(7) . . ?
C16 C13 P1 110.8(5) . . ?
C15 C13 P1 107.6(5) . . ?
C14 C13 P1 113.2(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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 108.6(7) . . ?
C19 C17 C20 107.5(7) . . ?
C18 C17 C20 107.8(7) . . ?
C19 C17 P1 112.7(6) . . ?
C18 C17 P1 111.9(5) . . ?
C20 C17 P1 108.0(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 107.9(7) . . ?
C22 C21 C23 107.4(7) . . ?
C24 C21 C23 109.2(6) . . ?
C22 C21 P2 109.2(5) . . ?
C24 C21 P2 112.7(6) . . ?
C23 C21 P2 110.2(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C27 108.9(7) . . ?
C28 C25 C26 107.5(7) . . ?
C27 C25 C26 106.2(7) . . ?
C28 C25 P2 113.4(6) . . ?
C27 C25 P2 107.5(6) . . ?
C26 C25 P2 113.0(6) . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 Ir1 178.2(9) . . ?
C31 C30 C35 114.5(7) . . ?
C31 C30 B1 123.6(7) . . ?
C35 C30 B1 120.9(6) . . ?
C32 C31 C30 122.7(7) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 C36 119.9(7) . . ?
C31 C32 C36 118.7(7) . . ?
C32 C33 C34 117.6(8) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
C35 C34 C33 121.7(7) . . ?
C35 C34 C37 119.3(7) . . ?
C33 C34 C37 118.9(7) . . ?
C34 C35 C30 122.2(7) . . ?
C34 C35 H35 118.9 . . ?
C30 C35 H35 118.9 . . ?
F3 C36 F2 106.4(7) . . ?
F3 C36 F1 105.5(8) . . ?
F2 C36 F1 107.6(7) . . ?
F3 C36 C32 112.5(7) . . ?
F2 C36 C32 112.5(7) . . ?
F1 C36 C32 111.9(7) . . ?
F4 C37 F6 109.8(11) . . ?
F4 C37 F5 103.7(10) . . ?
F6 C37 F5 99.1(10) . . ?
F4 C37 C34 116.5(9) . . ?
F6 C37 C34 113.8(8) . . ?
F5 C37 C34 112.2(8) . . ?
C43 C38 C39 116.3(7) . . ?
C43 C38 B1 123.6(6) . . ?
C39 C38 B1 119.6(7) . . ?
C40 C39 C38 121.7(7) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 C39 120.5(7) . . ?
C41 C40 C44 120.5(7) . . ?
C39 C40 C44 119.0(8) . . ?
C42 C41 C40 119.1(7) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C43 120.1(8) . . ?
C41 C42 C45 121.0(7) . . ?
C43 C42 C45 118.9(7) . . ?
C38 C43 C42 122.3(7) . . ?
C38 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
F7 C44 F8 107.7(8) . . ?
F7 C44 F9 104.3(9) . . ?
F8 C44 F9 103.2(8) . . ?
F7 C44 C40 112.7(7) . . ?
F8 C44 C40 115.2(9) . . ?
F9 C44 C40 112.8(7) . . ?
F12 C45 F10 107.2(8) . . ?
F12 C45 F11 106.2(7) . . ?
F10 C45 F11 105.3(7) . . ?
F12 C45 C42 113.2(7) . . ?
F10 C45 C42 113.4(7) . . ?
F11 C45 C42 111.0(7) . . ?
C51 C46 C47 116.7(7) . . ?
C51 C46 B1 121.7(7) . . ?
C47 C46 B1 121.5(7) . . ?
C46 C47 C48 121.2(8) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C49 C48 C47 120.5(8) . . ?
C49 C48 C52 120.3(8) . . ?
C47 C48 C52 119.1(9) . . ?
C50 C49 C48 119.3(8) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C51 119.7(8) . . ?
C49 C50 C53 119.3(9) . . ?
C51 C50 C53 121.0(9) . . ?
C46 C51 C50 122.6(8) . . ?
C46 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
F15 C52 F13 108.2(10) . . ?
F15 C52 F14 100.3(9) . . ?
F13 C52 F14 103.7(10) . . ?
F15 C52 C48 114.5(8) . . ?
F13 C52 C48 112.6(10) . . ?
F14 C52 C48 116.2(8) . . ?
F16 C53 F18 106.4(14) . . ?
F16 C53 F17 101.3(12) . . ?
F18 C53 F17 101.1(11) . . ?
F16 C53 C50 118.4(9) . . ?
F18 C53 C50 114.8(11) . . ?
F17 C53 C50 112.6(11) . . ?
C55 C54 C59 117.0(7) . . ?
C55 C54 B1 120.7(6) . . ?
C59 C54 B1 121.2(7) . . ?
C54 C55 C56 122.6(7) . . ?
C54 C55 H55 118.7 . . ?
C56 C55 H55 118.7 . . ?
C55 C56 C57 120.7(7) . . ?
C55 C56 C60 119.7(7) . . ?
C57 C56 C60 119.6(7) . . ?
C58 C57 C56 117.5(7) . . ?
C58 C57 H57 121.3 . . ?
C56 C57 H57 121.3 . . ?
C57 C58 C59 122.8(7) . . ?
C57 C58 C61 120.0(7) . . ?
C59 C58 C61 117.2(7) . . ?
C58 C59 C54 119.4(7) . . ?
C58 C59 H59 120.3 . . ?
C54 C59 H59 120.3 . . ?
F21 C60 F20 106.6(7) . . ?
F21 C60 F19 106.3(7) . . ?
F20 C60 F19 105.8(7) . . ?
F21 C60 C56 111.9(6) . . ?
F20 C60 C56 113.8(7) . . ?
F19 C60 C56 112.0(7) . . ?
F23 C61 F22 107.9(8) . . ?
F23 C61 F24 106.8(9) . . ?
F22 C61 F24 104.7(7) . . ?
F23 C61 C58 113.8(7) . . ?
F22 C61 C58 112.7(7) . . ?
F24 C61 C58 110.3(7) . . ?
C30 B1 C46 113.2(6) . . ?
C30 B1 C54 101.7(6) . . ?
C46 B1 C54 112.3(6) . . ?
C30 B1 C38 112.9(6) . . ?
C46 B1 C38 103.1(6) . . ?
C54 B1 C38 114.0(6) . . ?

_refine_diff_density_max         1.524
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.121



####################################################################### 
# 
# 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_jcm06621b_a
_database_code_depnum_ccdc_archive 'CCDC 2262393'
loop_
_audit_author_name
_audit_author_address
'Jesus Campos'
;CSIC
Spain
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H52 Cl Ge Ir N2 O P2'
_chemical_formula_weight         806.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.8449(14)
_cell_length_b                   16.1593(14)
_cell_length_c                   23.0027(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.083(5)
_cell_angle_gamma                90
_cell_volume                     6460.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3141
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.76

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    5.252
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ' Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'IuS 3.0 Microfocus Source'
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            143808
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.1715
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6346
_reflns_number_gt                5109
_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 APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+28.1877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6346
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Ir01 Ir 0.76553(2) 0.56924(2) 0.67385(2) 0.02107(8) Uani 1 1 d . . . . .
C1 C 0.5241(3) 0.6272(4) 0.5169(3) 0.0264(14) Uani 1 1 d . . . . .
C2 C 0.4736(4) 0.6232(4) 0.4615(3) 0.0328(15) Uani 1 1 d . . . . .
H2 H 0.4887 0.5968 0.4291 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4007(4) 0.6579(4) 0.4537(4) 0.0374(17) Uani 1 1 d . . . . .
H3 H 0.3659 0.6546 0.4158 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3788(4) 0.6967(5) 0.4998(4) 0.0406(18) Uani 1 1 d . . . . .
H4 H 0.3293 0.7213 0.4936 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4288(4) 0.7003(4) 0.5561(3) 0.0351(16) Uani 1 1 d . . . . .
H5 H 0.4130 0.7267 0.5883 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5013(4) 0.6653(4) 0.5650(3) 0.0291(14) Uani 1 1 d . . . . .
C7 C 0.6273(4) 0.5544(4) 0.4845(3) 0.0247(13) Uani 1 1 d . . . . .
H7A H 0.6302 0.5941 0.4523 0.030 Uiso 1 1 calc R U . . .
H7B H 0.5911 0.5097 0.4671 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7059(3) 0.5179(4) 0.5092(3) 0.0248(13) Uani 1 1 d . . . . .
H8A H 0.7177 0.4782 0.4798 0.030 Uiso 1 1 calc R U . . .
H8B H 0.7045 0.4866 0.5459 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7713(4) 0.5818(4) 0.5240(3) 0.0256(14) Uani 1 1 d . . . . .
H9A H 0.7489 0.6380 0.5228 0.031 Uiso 1 1 calc R U . . .
H9B H 0.8021 0.5791 0.4932 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5488(4) 0.7208(4) 0.6656(3) 0.0371(17) Uani 1 1 d . . . . .
H10A H 0.4981 0.7128 0.6755 0.045 Uiso 1 1 calc R U . . .
H10B H 0.5511 0.7782 0.6511 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6116(4) 0.7081(4) 0.7208(3) 0.0354(16) Uani 1 1 d . . . . .
H11A H 0.6038 0.7463 0.7526 0.042 Uiso 1 1 calc R U . . .
H11B H 0.6621 0.7209 0.7118 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6116(4) 0.6177(4) 0.7430(3) 0.0326(16) Uani 1 1 d . . . . .
H12A H 0.5725 0.5862 0.7140 0.039 Uiso 1 1 calc R U . . .
H12B H 0.5954 0.6177 0.7815 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9109(4) 0.6476(4) 0.6033(3) 0.0274(14) Uani 1 1 d . . . . .
C14 C 0.9602(4) 0.6393(5) 0.5577(3) 0.0385(17) Uani 1 1 d . . . . .
H14A H 0.9270 0.6337 0.5177 0.058 Uiso 1 1 calc R U . . .
H14B H 0.9930 0.5902 0.5669 0.058 Uiso 1 1 calc R U . . .
H14C H 0.9925 0.6886 0.5592 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8699(4) 0.7300(4) 0.5946(4) 0.0383(17) Uani 1 1 d . . . . .
H15A H 0.9077 0.7749 0.6037 0.057 Uiso 1 1 calc R U . . .
H15B H 0.8344 0.7338 0.6214 0.057 Uiso 1 1 calc R U . . .
H15C H 0.8408 0.7349 0.5532 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9623(4) 0.6488(5) 0.6674(3) 0.0413(18) Uani 1 1 d . . . . .
H16A H 1.0016 0.6919 0.6704 0.062 Uiso 1 1 calc R U . . .
H16B H 0.9874 0.5948 0.6764 0.062 Uiso 1 1 calc R U . . .
H16C H 0.9305 0.6602 0.6961 0.062 Uiso 1 1 calc R U . . .
C17 C 0.8788(4) 0.4591(4) 0.5889(3) 0.0290(14) Uani 1 1 d . . . . .
C18 C 0.8866(4) 0.4432(4) 0.5254(3) 0.0389(17) Uani 1 1 d . . . . .
H18A H 0.9163 0.4881 0.5127 0.058 Uiso 1 1 calc R U . . .
H18B H 0.8353 0.4409 0.4987 0.058 Uiso 1 1 calc R U . . .
H18C H 0.9131 0.3905 0.5237 0.058 Uiso 1 1 calc R U . . .
C19 C 0.9586(4) 0.4484(4) 0.6302(3) 0.0385(17) Uani 1 1 d . . . . .
H19A H 0.9793 0.3940 0.6234 0.058 Uiso 1 1 calc R U . . .
H19B H 0.9544 0.4525 0.6719 0.058 Uiso 1 1 calc R U . . .
H19C H 0.9930 0.4917 0.6218 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8261(4) 0.3906(4) 0.6060(3) 0.0340(16) Uani 1 1 d . . . . .
H20A H 0.7777 0.3883 0.5757 0.051 Uiso 1 1 calc R U . . .
H20B H 0.8153 0.4036 0.6449 0.051 Uiso 1 1 calc R U . . .
H20C H 0.8521 0.3370 0.6080 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6718(5) 0.4551(4) 0.7658(4) 0.0394(18) Uani 1 1 d . . . . .
C22 C 0.6145(5) 0.4294(5) 0.7094(4) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.6055 0.3696 0.7103 0.084 Uiso 1 1 calc R U . . .
H22B H 0.6350 0.4431 0.6746 0.084 Uiso 1 1 calc R U . . .
H22C H 0.5658 0.4588 0.7070 0.084 Uiso 1 1 calc R U . . .
C23 C 0.7395(5) 0.3928(5) 0.7749(4) 0.050(2) Uani 1 1 d . . . . .
H23A H 0.7228 0.3392 0.7875 0.075 Uiso 1 1 calc R U . . .
H23B H 0.7826 0.4138 0.8056 0.075 Uiso 1 1 calc R U . . .
H23C H 0.7559 0.3860 0.7373 0.075 Uiso 1 1 calc R U . . .
C24 C 0.6345(6) 0.4477(5) 0.8202(4) 0.065(3) Uani 1 1 d . . . . .
H24A H 0.5901 0.4849 0.8148 0.097 Uiso 1 1 calc R U . . .
H24B H 0.6722 0.4629 0.8566 0.097 Uiso 1 1 calc R U . . .
H24C H 0.6175 0.3906 0.8236 0.097 Uiso 1 1 calc R U . . .
C25 C 0.7622(4) 0.6101(5) 0.8256(3) 0.0350(16) Uani 1 1 d . . . . .
C26 C 0.8056(5) 0.6835(5) 0.8085(4) 0.049(2) Uani 1 1 d . . . . .
H26A H 0.7688 0.7242 0.7870 0.073 Uiso 1 1 calc R U . . .
H26B H 0.8391 0.6648 0.7828 0.073 Uiso 1 1 calc R U . . .
H26C H 0.8368 0.7090 0.8446 0.073 Uiso 1 1 calc R U . . .
C27 C 0.7119(5) 0.6432(5) 0.8658(3) 0.048(2) Uani 1 1 d . . . . .
H27A H 0.6821 0.5977 0.8774 0.072 Uiso 1 1 calc R U . . .
H27B H 0.6768 0.6852 0.8443 0.072 Uiso 1 1 calc R U . . .
H27C H 0.7446 0.6679 0.9016 0.072 Uiso 1 1 calc R U . . .
C28 C 0.8200(5) 0.5494(5) 0.8621(3) 0.051(2) Uani 1 1 d . . . . .
H28A H 0.8558 0.5795 0.8936 0.076 Uiso 1 1 calc R U . . .
H28B H 0.8488 0.5222 0.8359 0.076 Uiso 1 1 calc R U . . .
H28C H 0.7925 0.5076 0.8801 0.076 Uiso 1 1 calc R U . . .
C29 C 0.8501(4) 0.5203(5) 0.7228(3) 0.0388(17) Uani 1 1 d . . . . .
Cl1 Cl 0.68085(10) 0.77157(10) 0.58340(8) 0.0330(4) Uani 1 1 d . . . . .
Ge1 Ge 0.65244(4) 0.63606(4) 0.60501(3) 0.02230(15) Uani 1 1 d . . . . .
N1 N 0.5986(3) 0.5966(3) 0.5312(2) 0.0266(12) Uani 1 1 d . . . . .
N2 N 0.5568(3) 0.6635(3) 0.6193(2) 0.0286(12) Uani 1 1 d . . . . .
O1 O 0.9021(3) 0.4904(4) 0.7533(2) 0.0562(16) Uani 1 1 d . . . . .
P1 P 0.83449(9) 0.56408(10) 0.59745(7) 0.0214(3) Uani 1 1 d . . . . .
P2 P 0.70311(10) 0.56339(10) 0.75358(7) 0.0246(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 C29 1.844(7) . ?
Ir01 P2 2.3534(16) . ?
Ir01 P1 2.3639(16) . ?
Ir01 Ge1 2.5098(7) . ?
C1 C2 1.386(9) . ?
C1 N1 1.388(8) . ?
C1 C6 1.404(9) . ?
C2 C3 1.390(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(9) . ?
C5 H5 0.9500 . ?
C6 N2 1.408(8) . ?
C7 N1 1.459(8) . ?
C7 C8 1.509(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.537(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 P1 1.829(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.443(9) . ?
C10 C11 1.505(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.549(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P2 1.821(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.511(9) . ?
C13 C14 1.520(10) . ?
C13 C16 1.551(9) . ?
C13 P1 1.902(6) . ?
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 C18 1.521(9) . ?
C17 C19 1.532(9) . ?
C17 C20 1.559(9) . ?
C17 P1 1.901(7) . ?
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 C22 1.517(11) . ?
C21 C24 1.549(11) . ?
C21 C23 1.550(11) . ?
C21 P2 1.878(7) . ?
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 C27 1.524(10) . ?
C25 C26 1.517(11) . ?
C25 C28 1.529(10) . ?
C25 P2 1.907(7) . ?
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 O1 1.138(8) . ?
Cl1 Ge1 2.3265(17) . ?
Ge1 N1 1.864(5) . ?
Ge1 N2 1.864(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Ir01 P2 88.5(2) . . ?
C29 Ir01 P1 86.9(2) . . ?
P2 Ir01 P1 174.73(5) . . ?
C29 Ir01 Ge1 178.4(2) . . ?
P2 Ir01 Ge1 93.10(4) . . ?
P1 Ir01 Ge1 91.48(4) . . ?
C2 C1 N1 126.1(6) . . ?
C2 C1 C6 120.1(6) . . ?
N1 C1 C6 113.8(6) . . ?
C1 C2 C3 119.6(7) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 119.4(6) . . ?
C5 C6 N2 125.8(7) . . ?
C1 C6 N2 114.8(6) . . ?
N1 C7 C8 110.9(5) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 114.6(5) . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 P1 112.2(4) . . ?
C8 C9 H9A 109.2 . . ?
P1 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
P1 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C11 110.9(5) . . ?
N2 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 110.6(6) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 P2 115.6(5) . . ?
C11 C12 H12A 108.4 . . ?
P2 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
P2 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C15 C13 C14 109.0(6) . . ?
C15 C13 C16 106.3(6) . . ?
C14 C13 C16 110.3(6) . . ?
C15 C13 P1 107.4(4) . . ?
C14 C13 P1 114.0(5) . . ?
C16 C13 P1 109.6(5) . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 107.6(6) . . ?
C18 C17 C20 108.3(6) . . ?
C19 C17 C20 107.0(6) . . ?
C18 C17 P1 112.3(5) . . ?
C19 C17 P1 112.8(5) . . ?
C20 C17 P1 108.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 109.9(7) . . ?
C22 C21 C23 107.0(7) . . ?
C24 C21 C23 107.8(7) . . ?
C22 C21 P2 107.0(5) . . ?
C24 C21 P2 112.9(5) . . ?
C23 C21 P2 112.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 106.8(6) . . ?
C27 C25 C28 108.0(6) . . ?
C26 C25 C28 108.9(7) . . ?
C27 C25 P2 112.4(5) . . ?
C26 C25 P2 107.3(5) . . ?
C28 C25 P2 113.3(5) . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 Ir01 179.4(7) . . ?
N1 Ge1 N2 86.5(2) . . ?
N1 Ge1 Cl1 102.66(17) . . ?
N2 Ge1 Cl1 93.81(18) . . ?
N1 Ge1 Ir01 127.05(16) . . ?
N2 Ge1 Ir01 128.97(17) . . ?
Cl1 Ge1 Ir01 110.90(5) . . ?
C1 N1 C7 118.0(5) . . ?
C1 N1 Ge1 111.2(4) . . ?
C7 N1 Ge1 129.5(4) . . ?
C6 N2 C10 118.4(5) . . ?
C6 N2 Ge1 109.6(4) . . ?
C10 N2 Ge1 122.0(5) . . ?
C9 P1 C13 103.7(3) . . ?
C9 P1 C17 103.2(3) . . ?
C13 P1 C17 109.4(3) . . ?
C9 P1 Ir01 111.4(2) . . ?
C13 P1 Ir01 114.1(2) . . ?
C17 P1 Ir01 114.0(2) . . ?
C12 P2 C21 100.4(3) . . ?
C12 P2 C25 103.2(3) . . ?
C21 P2 C25 111.3(3) . . ?
C12 P2 Ir01 116.4(2) . . ?
C21 P2 Ir01 111.3(2) . . ?
C25 P2 Ir01 113.3(2) . . ?

_refine_diff_density_max         1.032
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.142



