#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:47:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179306 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/03/4320333.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4320333
loop_
_publ_author_name
'Jessica M. Allen'
'William W. Brennessel'
'Carrie E. Buss'
'John E. Ellis'
'Mikhail E. Minyaev'
'Maren Pink'
'Garry F. Warnock'
'Mark L. Winzenburg'
'Victor G. Young'
_publ_section_title
;
 Synthesis, Isolation, and Characterization of Trisodium
 Tricarbonyliridate (3-), Na3[Ir(CO)3]. Initial Studies on Its Derivative
 Chemistry and Structural Characterizations of trans-[Ir(CO)3(EPh3)2]-, E
 = Ge, Sn, and trans-[Co(CO)3(SnPh3)2]-,1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5279
_journal_page_last               5284
_journal_paper_doi               10.1021/ic0105011
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C39 H30 Ge2 Ir O3, C8 H20 N, C H2 Cl2'
_chemical_formula_sum            'C48 H52 Cl2 Ge2 Ir N O3'
_chemical_formula_weight         1099.19
_chemical_name_common            00172
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.946(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.722(3)
_cell_length_b                   9.7797(11)
_cell_length_c                   20.679(2)
_cell_measurement_reflns_used    4978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.252
_cell_measurement_theta_min      2.304
_cell_volume                     4589.1(9)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20663
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    4.351
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.748451
_exptl_absorpt_correction_type   multiscans
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9783
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                8993
_reflns_number_total             9783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105011_2.cif
_cod_data_source_block           00172
_cod_original_cell_volume        4589.2(9)
_cod_database_code               4320333
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.499922(11) 0.40175(2) 0.249916(11) 0.02207(6) Uani 1 1 d . . .
Ge1 Ge 0.60092(3) 0.43706(7) 0.32811(3) 0.02182(14) Uani 1 1 d . . .
O1 O 0.4623(2) 0.2557(5) 0.3612(3) 0.0503(14) Uani 1 1 d . . .
N1 N 0.5668(2) -0.1825(4) 0.0942(2) 0.0248(10) Uani 1 1 d . . .
Cl1 Cl 0.33856(10) 0.9714(3) 0.40798(13) 0.0844(8) Uani 1 1 d . . .
C1 C 0.4761(3) 0.3103(7) 0.3183(4) 0.0328(16) Uani 1 1 d . . .
Ge2 Ge 0.40084(3) 0.38254(7) 0.16560(3) 0.02234(16) Uani 1 1 d . . .
O2 O 0.5533(2) 0.2405(5) 0.1569(3) 0.0435(13) Uani 1 1 d . . .
C2 C 0.5334(3) 0.3004(6) 0.1920(3) 0.0291(15) Uani 1 1 d . . .
Cl2 Cl 0.43171(12) 0.8867(3) 0.35152(12) 0.0728(7) Uani 1 1 d . . .
O3 O 0.4810(2) 0.7060(4) 0.2358(2) 0.0415(12) Uani 1 1 d . . .
C3 C 0.4892(3) 0.5937(6) 0.2420(4) 0.0297(17) Uani 1 1 d . . .
C4 C 0.6572(3) 0.5267(6) 0.2870(3) 0.0272(13) Uani 1 1 d . . .
C5 C 0.6780(3) 0.4554(7) 0.2404(3) 0.0350(15) Uani 1 1 d . . .
H5A H 0.6644 0.3649 0.2283 0.042 Uiso 1 1 calc R . .
C6 C 0.7184(3) 0.5135(8) 0.2112(4) 0.050(2) Uani 1 1 d . . .
H6A H 0.7321 0.4629 0.1796 0.060 Uiso 1 1 calc R . .
C7 C 0.7386(3) 0.6472(9) 0.2286(4) 0.058(2) Uani 1 1 d . . .
H7A H 0.7657 0.6882 0.2084 0.069 Uiso 1 1 calc R . .
C8 C 0.7188(3) 0.7185(8) 0.2751(4) 0.0486(19) Uani 1 1 d . . .
H8A H 0.7331 0.8082 0.2880 0.058 Uiso 1 1 calc R . .
C9 C 0.6777(3) 0.6590(7) 0.3033(3) 0.0405(16) Uani 1 1 d . . .
H9A H 0.6635 0.7104 0.3343 0.049 Uiso 1 1 calc R . .
C10 C 0.6026(3) 0.5562(6) 0.4069(3) 0.0265(13) Uani 1 1 d . . .
C11 C 0.5518(3) 0.6154(6) 0.4159(3) 0.0295(13) Uani 1 1 d . . .
H11A H 0.5144 0.5944 0.3852 0.035 Uiso 1 1 calc R . .
C12 C 0.5555(3) 0.7041(6) 0.4690(3) 0.0293(13) Uani 1 1 d . . .
H12A H 0.5206 0.7441 0.4743 0.035 Uiso 1 1 calc R . .
C13 C 0.6086(3) 0.7350(6) 0.5140(3) 0.0345(14) Uani 1 1 d . . .
H13A H 0.6104 0.7951 0.5506 0.041 Uiso 1 1 calc R . .
C14 C 0.6595(3) 0.6795(7) 0.5066(3) 0.0435(17) Uani 1 1 d . . .
H14A H 0.6965 0.7017 0.5377 0.052 Uiso 1 1 calc R . .
C15 C 0.6565(3) 0.5898(6) 0.4527(3) 0.0363(15) Uani 1 1 d . . .
H15A H 0.6917 0.5516 0.4474 0.044 Uiso 1 1 calc R . .
C16 C 0.6414(3) 0.2637(6) 0.3649(3) 0.0261(13) Uani 1 1 d . . .
C17 C 0.7034(3) 0.2607(6) 0.3918(3) 0.0295(13) Uani 1 1 d . . .
H17A H 0.7253 0.3423 0.3926 0.035 Uiso 1 1 calc R . .
C18 C 0.7329(3) 0.1403(7) 0.4170(3) 0.0405(16) Uani 1 1 d . . .
H18A H 0.7747 0.1391 0.4333 0.049 Uiso 1 1 calc R . .
C19 C 0.7009(4) 0.0223(7) 0.4183(4) 0.0409(19) Uani 1 1 d . . .
H19A H 0.7206 -0.0596 0.4369 0.049 Uiso 1 1 calc R . .
C20 C 0.6412(3) 0.0242(6) 0.3930(3) 0.0428(17) Uani 1 1 d . . .
H20A H 0.6197 -0.0576 0.3933 0.051 Uiso 1 1 calc R . .
C21 C 0.6111(3) 0.1418(7) 0.3667(3) 0.0336(15) Uani 1 1 d . . .
H21A H 0.5693 0.1399 0.3496 0.040 Uiso 1 1 calc R . .
C22 C 0.3952(2) 0.4614(6) 0.0758(3) 0.0255(12) Uani 1 1 d . . .
C23 C 0.4054(3) 0.3845(6) 0.0236(3) 0.0328(14) Uani 1 1 d . . .
H23A H 0.4164 0.2912 0.0313 0.039 Uiso 1 1 calc R . .
C24 C 0.3998(3) 0.4420(7) -0.0393(3) 0.0373(15) Uani 1 1 d . . .
H24A H 0.4077 0.3882 -0.0740 0.045 Uiso 1 1 calc R . .
C25 C 0.3829(3) 0.5763(7) -0.0519(3) 0.0406(17) Uani 1 1 d . . .
H25A H 0.3788 0.6150 -0.0951 0.049 Uiso 1 1 calc R . .
C26 C 0.3719(3) 0.6551(7) -0.0012(3) 0.0403(16) Uani 1 1 d . . .
H26A H 0.3595 0.7473 -0.0098 0.048 Uiso 1 1 calc R . .
C27 C 0.3793(3) 0.5985(6) 0.0622(4) 0.0328(14) Uani 1 1 d . . .
H27A H 0.3733 0.6542 0.0973 0.039 Uiso 1 1 calc R . .
C28 C 0.3387(3) 0.4810(6) 0.1924(3) 0.0262(13) Uani 1 1 d . . .
C29 C 0.2847(3) 0.5134(6) 0.1461(3) 0.0319(13) Uani 1 1 d . . .
H29A H 0.2779 0.4894 0.0999 0.038 Uiso 1 1 calc R . .
C30 C 0.2404(3) 0.5803(7) 0.1658(4) 0.0391(16) Uani 1 1 d . . .
H30A H 0.2046 0.6045 0.1329 0.047 Uiso 1 1 calc R . .
C31 C 0.2483(3) 0.6112(6) 0.2329(4) 0.0426(17) Uani 1 1 d . . .
H31A H 0.2174 0.6526 0.2465 0.051 Uiso 1 1 calc R . .
C32 C 0.3009(3) 0.5819(8) 0.2797(4) 0.0474(18) Uani 1 1 d . . .
H32A H 0.3070 0.6057 0.3258 0.057 Uiso 1 1 calc R . .
C33 C 0.3451(3) 0.5178(7) 0.2598(3) 0.0344(15) Uani 1 1 d . . .
H33A H 0.3812 0.4977 0.2931 0.041 Uiso 1 1 calc R . .
C34 C 0.3712(3) 0.1933(6) 0.1431(3) 0.0254(13) Uani 1 1 d . . .
C35 C 0.3975(3) 0.0789(6) 0.1812(3) 0.0335(14) Uani 1 1 d . . .
H35A H 0.4316 0.0908 0.2186 0.040 Uiso 1 1 calc R . .
C36 C 0.3749(3) -0.0485(7) 0.1654(4) 0.0395(16) Uani 1 1 d . . .
H36A H 0.3936 -0.1245 0.1916 0.047 Uiso 1 1 calc R . .
C37 C 0.3250(3) -0.0687(6) 0.1115(4) 0.0392(16) Uani 1 1 d . . .
H37A H 0.3099 -0.1584 0.1005 0.047 Uiso 1 1 calc R . .
C38 C 0.2970(4) 0.0419(8) 0.0735(4) 0.0428(19) Uani 1 1 d . . .
H38A H 0.2618 0.0291 0.0376 0.051 Uiso 1 1 calc R . .
C39 C 0.3213(3) 0.1732(6) 0.0889(3) 0.0350(15) Uani 1 1 d . . .
H39A H 0.3034 0.2490 0.0619 0.042 Uiso 1 1 calc R . .
C40 C 0.5765(3) -0.3258(6) 0.1251(3) 0.0322(14) Uani 1 1 d . . .
H40A H 0.6192 -0.3399 0.1463 0.039 Uiso 1 1 calc R . .
H40B H 0.5568 -0.3315 0.1612 0.039 Uiso 1 1 calc R . .
C41 C 0.5535(3) -0.4388(7) 0.0751(4) 0.0463(18) Uani 1 1 d . . .
H41A H 0.5634 -0.5274 0.0977 0.069 Uiso 1 1 calc R . .
H41B H 0.5715 -0.4320 0.0382 0.069 Uiso 1 1 calc R . .
H41C H 0.5106 -0.4307 0.0568 0.069 Uiso 1 1 calc R . .
C42 C 0.5980(3) -0.0819(6) 0.1475(3) 0.0323(14) Uani 1 1 d . . .
H42A H 0.5950 0.0095 0.1262 0.039 Uiso 1 1 calc R . .
H42B H 0.6402 -0.1067 0.1628 0.039 Uiso 1 1 calc R . .
C43 C 0.5763(3) -0.0701(7) 0.2096(3) 0.0404(16) Uani 1 1 d . . .
H43A H 0.6012 -0.0052 0.2415 0.061 Uiso 1 1 calc R . .
H43B H 0.5783 -0.1599 0.2312 0.061 Uiso 1 1 calc R . .
H43C H 0.5355 -0.0376 0.1961 0.061 Uiso 1 1 calc R . .
C44 C 0.5015(3) -0.1552(7) 0.0696(4) 0.0381(15) Uani 1 1 d . . .
H44A H 0.4847 -0.1721 0.1074 0.046 Uiso 1 1 calc R . .
H44B H 0.4833 -0.2218 0.0335 0.046 Uiso 1 1 calc R . .
C45 C 0.4838(4) -0.0118(8) 0.0424(4) 0.057(2) Uani 1 1 d . . .
H45A H 0.4411 -0.0008 0.0327 0.085 Uiso 1 1 calc R . .
H45B H 0.4951 0.0018 0.0009 0.085 Uiso 1 1 calc R . .
H45C H 0.5040 0.0558 0.0762 0.085 Uiso 1 1 calc R . .
C46 C 0.5927(3) -0.1724(6) 0.0352(3) 0.0365(15) Uani 1 1 d . . .
H46A H 0.5910 -0.0757 0.0206 0.044 Uiso 1 1 calc R . .
H46B H 0.5676 -0.2260 -0.0030 0.044 Uiso 1 1 calc R . .
C47 C 0.6559(3) -0.2223(8) 0.0498(3) 0.0460(17) Uani 1 1 d . . .
H47A H 0.6701 -0.2035 0.0108 0.069 Uiso 1 1 calc R . .
H47B H 0.6574 -0.3209 0.0586 0.069 Uiso 1 1 calc R . .
H47C H 0.6808 -0.1745 0.0896 0.069 Uiso 1 1 calc R . .
C48 C 0.3631(4) 0.9680(11) 0.3364(5) 0.077(3) Uani 1 1 d . . .
H48A H 0.3663 1.0629 0.3212 0.092 Uiso 1 1 calc R . .
H48B H 0.3337 0.9196 0.2996 0.092 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C3 118.1(3) . . ?
C1 Ir1 C2 119.7(2) . . ?
C3 Ir1 C2 122.2(3) . . ?
C1 Ir1 Ge2 93.5(2) . . ?
C3 Ir1 Ge2 86.51(19) . . ?
C2 Ir1 Ge2 90.1(2) . . ?
C1 Ir1 Ge1 91.2(2) . . ?
C3 Ir1 Ge1 89.88(19) . . ?
C2 Ir1 Ge1 88.9(2) . . ?
Ge2 Ir1 Ge1 175.05(3) . . ?
C4 Ge1 C16 103.3(2) . . ?
C4 Ge1 C10 103.7(3) . . ?
C16 Ge1 C10 107.1(2) . . ?
C4 Ge1 Ir1 115.03(17) . . ?
C16 Ge1 Ir1 113.33(18) . . ?
C10 Ge1 Ir1 113.41(18) . . ?
C42 N1 C44 111.6(5) . . ?
C42 N1 C46 108.7(4) . . ?
C44 N1 C46 109.5(5) . . ?
C42 N1 C40 108.1(4) . . ?
C44 N1 C40 108.5(4) . . ?
C46 N1 C40 110.5(4) . . ?
O1 C1 Ir1 178.6(7) . . ?
C28 Ge2 C22 102.8(2) . . ?
C28 Ge2 C34 106.2(3) . . ?
C22 Ge2 C34 102.8(2) . . ?
C28 Ge2 Ir1 113.36(18) . . ?
C22 Ge2 Ir1 114.80(16) . . ?
C34 Ge2 Ir1 115.56(18) . . ?
O2 C2 Ir1 179.4(7) . . ?
O3 C3 Ir1 177.5(6) . . ?
C9 C4 C5 117.7(6) . . ?
C9 C4 Ge1 122.7(5) . . ?
C5 C4 Ge1 119.6(5) . . ?
C4 C5 C6 121.6(7) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 C7 119.7(7) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C8 C7 C6 119.4(7) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C9 120.1(7) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C4 C9 C8 121.6(7) . . ?
C4 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C15 C10 C11 118.0(5) . . ?
C15 C10 Ge1 119.3(5) . . ?
C11 C10 Ge1 122.6(4) . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C10 C15 C14 120.7(6) . . ?
C10 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C21 C16 C17 117.2(6) . . ?
C21 C16 Ge1 122.8(5) . . ?
C17 C16 Ge1 120.0(4) . . ?
C18 C17 C16 121.1(6) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C20 C19 C18 119.7(7) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 121.7(7) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C20 C21 C16 120.6(7) . . ?
C20 C21 H21A 119.7 . . ?
C16 C21 H21A 119.7 . . ?
C23 C22 C27 117.3(6) . . ?
C23 C22 Ge2 122.5(4) . . ?
C27 C22 Ge2 120.2(5) . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.8(6) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C27 119.6(6) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C26 C27 C22 121.7(6) . . ?
C26 C27 H27A 119.2 . . ?
C22 C27 H27A 119.2 . . ?
C29 C28 C33 115.9(6) . . ?
C29 C28 Ge2 122.0(5) . . ?
C33 C28 Ge2 122.1(5) . . ?
C28 C29 C30 121.6(6) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C32 C31 C30 119.8(6) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C33 119.8(7) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C32 C33 C28 122.7(6) . . ?
C32 C33 H33A 118.7 . . ?
C28 C33 H33A 118.7 . . ?
C39 C34 C35 118.3(5) . . ?
C39 C34 Ge2 118.8(4) . . ?
C35 C34 Ge2 122.8(5) . . ?
C36 C35 C34 121.1(6) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C35 C36 C37 120.6(6) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C36 C37 C38 120.1(6) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C37 C38 C39 119.1(7) . . ?
C37 C38 H38A 120.5 . . ?
C39 C38 H38A 120.5 . . ?
C34 C39 C38 120.7(6) . . ?
C34 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C41 C40 N1 113.9(5) . . ?
C41 C40 H40A 108.8 . . ?
N1 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
N1 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C42 C43 117.1(6) . . ?
N1 C42 H42A 108.0 . . ?
C43 C42 H42A 108.0 . . ?
N1 C42 H42B 108.0 . . ?
C43 C42 H42B 108.0 . . ?
H42A C42 H42B 107.3 . . ?
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 . . ?
N1 C44 C45 115.6(5) . . ?
N1 C44 H44A 108.4 . . ?
C45 C44 H44A 108.4 . . ?
N1 C44 H44B 108.4 . . ?
C45 C44 H44B 108.4 . . ?
H44A C44 H44B 107.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C46 C47 115.1(5) . . ?
N1 C46 H46A 108.5 . . ?
C47 C46 H46A 108.5 . . ?
N1 C46 H46B 108.5 . . ?
C47 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl1 C48 Cl2 112.3(5) . . ?
Cl1 C48 H48A 109.1 . . ?
Cl2 C48 H48A 109.1 . . ?
Cl1 C48 H48B 109.1 . . ?
Cl2 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
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 C1 1.893(7) . ?
Ir1 C3 1.894(6) . ?
Ir1 C2 1.899(7) . ?
Ir1 Ge2 2.4922(8) . ?
Ir1 Ge1 2.4932(8) . ?
Ge1 C4 1.984(6) . ?
Ge1 C16 1.987(6) . ?
Ge1 C10 1.994(6) . ?
O1 C1 1.161(8) . ?
N1 C42 1.502(7) . ?
N1 C44 1.508(8) . ?
N1 C46 1.519(7) . ?
N1 C40 1.530(7) . ?
Cl1 C48 1.742(10) . ?
Ge2 C28 1.972(6) . ?
Ge2 C22 1.979(6) . ?
Ge2 C34 1.986(6) . ?
O2 C2 1.135(7) . ?
Cl2 C48 1.756(10) . ?
O3 C3 1.117(7) . ?
C4 C9 1.389(9) . ?
C4 C5 1.391(9) . ?
C5 C6 1.394(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.403(12) . ?
C6 H6A 0.9500 . ?
C7 C8 1.376(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.400(9) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C15 1.391(9) . ?
C10 C11 1.396(8) . ?
C11 C12 1.383(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.364(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.372(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.404(9) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.399(9) . ?
C16 C17 1.413(8) . ?
C17 C18 1.391(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.386(11) . ?
C18 H18A 0.9500 . ?
C19 C20 1.360(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(9) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(8) . ?
C22 C27 1.399(8) . ?
C23 C24 1.388(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.385(10) . ?
C25 H25A 0.9500 . ?
C26 C27 1.386(9) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.393(8) . ?
C28 C33 1.404(8) . ?
C29 C30 1.397(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.377(10) . ?
C30 H30A 0.9500 . ?
C31 C32 1.367(10) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(9) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C39 1.386(8) . ?
C34 C35 1.406(8) . ?
C35 C36 1.358(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.383(10) . ?
C36 H36A 0.9500 . ?
C37 C38 1.387(10) . ?
C37 H37A 0.9500 . ?
C38 C39 1.406(9) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.503(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.520(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.523(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.520(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
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
C1 Ir1 Ge1 C4 177.0(3) . . . . ?
C3 Ir1 Ge1 C4 -65.0(3) . . . . ?
C2 Ir1 Ge1 C4 57.3(3) . . . . ?
Ge2 Ir1 Ge1 C4 -21.9(4) . . . . ?
C1 Ir1 Ge1 C16 58.4(3) . . . . ?
C3 Ir1 Ge1 C16 176.5(3) . . . . ?
C2 Ir1 Ge1 C16 -61.3(3) . . . . ?
Ge2 Ir1 Ge1 C16 -140.4(3) . . . . ?
C1 Ir1 Ge1 C10 -63.9(3) . . . . ?
C3 Ir1 Ge1 C10 54.1(3) . . . . ?
C2 Ir1 Ge1 C10 176.4(3) . . . . ?
Ge2 Ir1 Ge1 C10 97.2(4) . . . . ?
C3 Ir1 C1 O1 -64(28) . . . . ?
C2 Ir1 C1 O1 116(28) . . . . ?
Ge2 Ir1 C1 O1 -151(28) . . . . ?
Ge1 Ir1 C1 O1 27(28) . . . . ?
C1 Ir1 Ge2 C28 63.1(3) . . . . ?
C3 Ir1 Ge2 C28 -54.8(3) . . . . ?
C2 Ir1 Ge2 C28 -177.1(3) . . . . ?
Ge1 Ir1 Ge2 C28 -98.0(4) . . . . ?
C1 Ir1 Ge2 C22 -179.1(3) . . . . ?
C3 Ir1 Ge2 C22 62.9(3) . . . . ?
C2 Ir1 Ge2 C22 -59.3(3) . . . . ?
Ge1 Ir1 Ge2 C22 19.8(4) . . . . ?
C1 Ir1 Ge2 C34 -59.7(3) . . . . ?
C3 Ir1 Ge2 C34 -177.7(3) . . . . ?
C2 Ir1 Ge2 C34 60.0(3) . . . . ?
Ge1 Ir1 Ge2 C34 139.2(3) . . . . ?
C1 Ir1 C2 O2 147(100) . . . . ?
C3 Ir1 C2 O2 -34(65) . . . . ?
Ge2 Ir1 C2 O2 52(65) . . . . ?
Ge1 Ir1 C2 O2 -123(65) . . . . ?
C1 Ir1 C3 O3 -90(19) . . . . ?
C2 Ir1 C3 O3 90(19) . . . . ?
Ge2 Ir1 C3 O3 2(19) . . . . ?
Ge1 Ir1 C3 O3 179(100) . . . . ?
C16 Ge1 C4 C9 -126.0(5) . . . . ?
C10 Ge1 C4 C9 -14.4(6) . . . . ?
Ir1 Ge1 C4 C9 109.9(5) . . . . ?
C16 Ge1 C4 C5 53.3(5) . . . . ?
C10 Ge1 C4 C5 164.9(5) . . . . ?
Ir1 Ge1 C4 C5 -70.7(5) . . . . ?
C9 C4 C5 C6 0.4(9) . . . . ?
Ge1 C4 C5 C6 -178.9(5) . . . . ?
C4 C5 C6 C7 -0.2(10) . . . . ?
C5 C6 C7 C8 0.9(10) . . . . ?
C6 C7 C8 C9 -1.7(11) . . . . ?
C5 C4 C9 C8 -1.3(9) . . . . ?
Ge1 C4 C9 C8 178.1(5) . . . . ?
C7 C8 C9 C4 1.9(10) . . . . ?
C4 Ge1 C10 C15 -51.4(5) . . . . ?
C16 Ge1 C10 C15 57.4(5) . . . . ?
Ir1 Ge1 C10 C15 -176.8(4) . . . . ?
C4 Ge1 C10 C11 124.3(5) . . . . ?
C16 Ge1 C10 C11 -126.9(5) . . . . ?
Ir1 Ge1 C10 C11 -1.2(5) . . . . ?
C15 C10 C11 C12 -0.2(9) . . . . ?
Ge1 C10 C11 C12 -176.0(4) . . . . ?
C10 C11 C12 C13 -0.5(9) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C12 C13 C14 C15 -0.5(10) . . . . ?
C11 C10 C15 C14 0.6(9) . . . . ?
Ge1 C10 C15 C14 176.4(5) . . . . ?
C13 C14 C15 C10 -0.2(11) . . . . ?
C4 Ge1 C16 C21 -146.1(5) . . . . ?
C10 Ge1 C16 C21 104.8(5) . . . . ?
Ir1 Ge1 C16 C21 -21.0(5) . . . . ?
C4 Ge1 C16 C17 34.9(5) . . . . ?
C10 Ge1 C16 C17 -74.1(5) . . . . ?
Ir1 Ge1 C16 C17 160.1(4) . . . . ?
C21 C16 C17 C18 1.8(9) . . . . ?
Ge1 C16 C17 C18 -179.2(4) . . . . ?
C16 C17 C18 C19 -2.5(9) . . . . ?
C17 C18 C19 C20 2.1(11) . . . . ?
C18 C19 C20 C21 -1.1(11) . . . . ?
C19 C20 C21 C16 0.5(10) . . . . ?
C17 C16 C21 C20 -0.8(9) . . . . ?
Ge1 C16 C21 C20 -179.8(5) . . . . ?
C28 Ge2 C22 C23 -145.3(5) . . . . ?
C34 Ge2 C22 C23 -35.1(5) . . . . ?
Ir1 Ge2 C22 C23 91.2(5) . . . . ?
C28 Ge2 C22 C27 33.5(5) . . . . ?
C34 Ge2 C22 C27 143.6(5) . . . . ?
Ir1 Ge2 C22 C27 -90.1(5) . . . . ?
C27 C22 C23 C24 -0.2(9) . . . . ?
Ge2 C22 C23 C24 178.5(5) . . . . ?
C22 C23 C24 C25 -1.1(10) . . . . ?
C23 C24 C25 C26 0.6(10) . . . . ?
C24 C25 C26 C27 1.3(10) . . . . ?
C25 C26 C27 C22 -2.7(11) . . . . ?
C23 C22 C27 C26 2.2(10) . . . . ?
Ge2 C22 C27 C26 -176.6(5) . . . . ?
C22 Ge2 C28 C29 38.3(5) . . . . ?
C34 Ge2 C28 C29 -69.3(5) . . . . ?
Ir1 Ge2 C28 C29 162.8(4) . . . . ?
C22 Ge2 C28 C33 -144.5(5) . . . . ?
C34 Ge2 C28 C33 108.0(5) . . . . ?
Ir1 Ge2 C28 C33 -19.9(6) . . . . ?
C33 C28 C29 C30 1.0(9) . . . . ?
Ge2 C28 C29 C30 178.4(5) . . . . ?
C28 C29 C30 C31 -2.6(10) . . . . ?
C29 C30 C31 C32 3.1(10) . . . . ?
C30 C31 C32 C33 -2.0(11) . . . . ?
C31 C32 C33 C28 0.4(11) . . . . ?
C29 C28 C33 C32 0.1(10) . . . . ?
Ge2 C28 C33 C32 -177.3(5) . . . . ?
C28 Ge2 C34 C39 63.9(5) . . . . ?
C22 Ge2 C34 C39 -43.7(5) . . . . ?
Ir1 Ge2 C34 C39 -169.5(4) . . . . ?
C28 Ge2 C34 C35 -113.8(5) . . . . ?
C22 Ge2 C34 C35 138.5(5) . . . . ?
Ir1 Ge2 C34 C35 12.7(6) . . . . ?
C39 C34 C35 C36 0.3(10) . . . . ?
Ge2 C34 C35 C36 178.1(5) . . . . ?
C34 C35 C36 C37 -0.5(10) . . . . ?
C35 C36 C37 C38 -0.9(10) . . . . ?
C36 C37 C38 C39 2.5(11) . . . . ?
C35 C34 C39 C38 1.4(10) . . . . ?
Ge2 C34 C39 C38 -176.5(5) . . . . ?
C37 C38 C39 C34 -2.8(11) . . . . ?
C42 N1 C40 C41 -173.4(6) . . . . ?
C44 N1 C40 C41 65.4(7) . . . . ?
C46 N1 C40 C41 -54.6(7) . . . . ?
C44 N1 C42 C43 55.9(7) . . . . ?
C46 N1 C42 C43 176.8(5) . . . . ?
C40 N1 C42 C43 -63.3(7) . . . . ?
C42 N1 C44 C45 56.1(7) . . . . ?
C46 N1 C44 C45 -64.3(7) . . . . ?
C40 N1 C44 C45 175.1(6) . . . . ?
C42 N1 C46 C47 68.3(6) . . . . ?
C44 N1 C46 C47 -169.5(5) . . . . ?
C40 N1 C46 C47 -50.1(7) . . . . ?
