#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001338.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_7001338
loop_
_publ_author_name
'Ciganda, Roberto'
'Garralda, María A.'
'Ibarlucea, Lourdes'
'Pinilla, Elena'
'Torres, M. Rosario'
_publ_section_title
;
 New hydridoirida-β-diketones derived from 8-quinoline-carbaldehyde
 and o-(diphenylphosphino)benzaldehyde
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4227
_journal_page_last               4235
_journal_paper_doi               10.1039/b902232e
_journal_year                    2009
_chemical_formula_moiety         'C37 H33 Cl Ir N O2 P Rh, C H Cl3'
_chemical_formula_sum            'C38 H34 Cl4 Ir N O2 P Rh'
_chemical_formula_weight         1004.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.344(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4414(11)
_cell_length_b                   16.9986(17)
_cell_length_c                   21.716(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3779.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2130
_diffrn_reflns_av_sigmaI/netI    0.2812
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28672
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    4.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.00041(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.2096
_refine_ls_R_factor_gt           0.0596
_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)+(0.0630P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                2317
_reflns_number_total             6650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902232e.txt
_cod_data_source_block           compound_9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ir Ir 0.25910(7) 0.71720(4) 0.00551(3) 0.0379(3) Uani 1 1 d . . .
Rh Rh 0.26405(17) 0.86757(9) -0.05536(8) 0.0627(6) Uani 1 1 d . . .
Cl1 Cl 0.4652(4) 0.7216(3) 0.0865(2) 0.0575(13) Uani 1 1 d . . .
P1 P 0.1297(4) 0.7156(3) 0.08256(19) 0.0371(12) Uani 1 1 d . . .
N1 N 0.2930(12) 0.6001(8) -0.0096(6) 0.034(4) Uani 1 1 d . . .
O1 O 0.0753(12) 0.6894(7) -0.1101(6) 0.066(4) Uani 1 1 d . . .
O2 O 0.3777(11) 0.7861(7) -0.0928(5) 0.057(4) Uani 1 1 d . . .
C1 C 0.0973(15) 0.7108(10) -0.0539(7) 0.037(4) Uani 1 1 d . . .
C2 C -0.0349(16) 0.7302(10) -0.0311(8) 0.043(5) Uani 1 1 d . . .
C3 C -0.0286(17) 0.7324(10) 0.0355(8) 0.043(5) Uani 1 1 d . . .
C4 C -0.145(2) 0.7479(9) 0.0546(9) 0.044(5) Uani 1 1 d . . .
H4 H -0.1439 0.7504 0.0975 0.053 Uiso 1 1 calc R . .
C5 C -0.2607(19) 0.7597(10) 0.0147(10) 0.051(6) Uani 1 1 d . . .
H5 H -0.3372 0.7678 0.0296 0.062 Uiso 1 1 calc R . .
C6 C -0.261(2) 0.7594(12) -0.0489(12) 0.074(7) Uani 1 1 d . . .
H6 H -0.3378 0.7715 -0.0769 0.088 Uiso 1 1 calc R . .
C7 C -0.154(2) 0.7423(11) -0.0714(9) 0.061(6) Uani 1 1 d . . .
H7 H -0.1593 0.7386 -0.1145 0.074 Uiso 1 1 calc R . .
C8 C 0.1519(17) 0.7856(12) 0.1447(7) 0.047(5) Uani 1 1 d . . .
C9 C 0.2332(18) 0.8503(11) 0.1438(9) 0.058(6) Uani 1 1 d . . .
H9 H 0.2756 0.8572 0.1103 0.070 Uiso 1 1 calc R . .
C10 C 0.252(2) 0.9057(11) 0.1937(10) 0.070(7) Uani 1 1 d . . .
H10 H 0.3119 0.9463 0.1936 0.084 Uiso 1 1 calc R . .
C11 C 0.186(2) 0.9014(15) 0.2412(10) 0.082(8) Uani 1 1 d . . .
H11 H 0.1947 0.9409 0.2714 0.098 Uiso 1 1 calc R . .
C12 C 0.107(2) 0.8372(14) 0.2442(9) 0.077(7) Uani 1 1 d . . .
H12 H 0.0642 0.8315 0.2779 0.093 Uiso 1 1 calc R . .
C13 C 0.0894(16) 0.7792(12) 0.1949(7) 0.054(5) Uani 1 1 d . . .
H13 H 0.0349 0.7364 0.1969 0.065 Uiso 1 1 calc R . .
C14 C 0.112(2) 0.6231(12) 0.1243(8) 0.051(6) Uani 1 1 d . . .
C15 C 0.2107(18) 0.6022(11) 0.1714(8) 0.043(5) Uani 1 1 d . . .
H15 H 0.2796 0.6367 0.1848 0.052 Uiso 1 1 calc R . .
C16 C 0.210(2) 0.5285(14) 0.2001(10) 0.070(7) Uani 1 1 d . . .
H16 H 0.2777 0.5137 0.2325 0.084 Uiso 1 1 calc R . .
C17 C 0.112(3) 0.4808(14) 0.1809(13) 0.084(9) Uani 1 1 d . . .
H17 H 0.1126 0.4318 0.1999 0.101 Uiso 1 1 calc R . .
C18 C 0.008(2) 0.5000(16) 0.1333(12) 0.089(8) Uani 1 1 d . . .
H18 H -0.0623 0.4657 0.1214 0.107 Uiso 1 1 calc R . .
C19 C 0.012(2) 0.5729(13) 0.1040(9) 0.061(6) Uani 1 1 d . . .
H19 H -0.0545 0.5869 0.0705 0.073 Uiso 1 1 calc R . .
C20 C 0.3488(16) 0.7231(13) -0.0626(8) 0.051(5) Uani 1 1 d . . .
C21 C 0.3924(16) 0.6486(10) -0.0908(8) 0.034(5) Uani 1 1 d . . .
C22 C 0.3634(15) 0.5831(10) -0.0585(8) 0.034(4) Uani 1 1 d . . .
C23 C 0.2666(17) 0.5371(10) 0.0192(9) 0.047(5) Uani 1 1 d . . .
H23 H 0.2283 0.5460 0.0538 0.057 Uiso 1 1 calc R . .
C24 C 0.2871(15) 0.4564(10) 0.0062(9) 0.047(5) Uani 1 1 d . . .
H24 H 0.2583 0.4164 0.0293 0.057 Uiso 1 1 calc R . .
C25 C 0.3503(19) 0.4401(11) -0.0414(9) 0.059(6) Uani 1 1 d . . .
H25 H 0.3686 0.3888 -0.0517 0.071 Uiso 1 1 calc R . .
C26 C 0.3874(16) 0.5068(11) -0.0750(9) 0.044(5) Uani 1 1 d . . .
C27 C 0.4560(18) 0.4993(13) -0.1246(9) 0.057(6) Uani 1 1 d . . .
H27 H 0.4803 0.4497 -0.1362 0.069 Uiso 1 1 calc R . .
C28 C 0.487(2) 0.5650(14) -0.1561(9) 0.067(6) Uani 1 1 d . . .
H28 H 0.5301 0.5586 -0.1895 0.081 Uiso 1 1 calc R . .
C29 C 0.4559(18) 0.6410(12) -0.1389(8) 0.057(6) Uani 1 1 d . . .
H29 H 0.4783 0.6850 -0.1600 0.068 Uiso 1 1 calc R . .
C30 C 0.199(2) 0.9600(15) -0.0062(12) 0.098(8) Uiso 1 1 d . . .
H30 H 0.2121 0.9532 0.0394 0.117 Uiso 1 1 calc R . .
C31 C 0.093(3) 0.9259(15) -0.0391(13) 0.113(9) Uiso 1 1 d . . .
H31 H 0.0410 0.8960 -0.0142 0.136 Uiso 1 1 calc R . .
C32 C 0.019(3) 0.9547(19) -0.1004(15) 0.168(13) Uiso 1 1 d . . .
H32A H -0.0075 1.0082 -0.0942 0.202 Uiso 1 1 calc R . .
H32B H -0.0597 0.9234 -0.1109 0.202 Uiso 1 1 calc R . .
C33 C 0.081(3) 0.955(2) -0.1564(16) 0.195(16) Uiso 1 1 d . . .
H33A H 0.0851 1.0087 -0.1710 0.234 Uiso 1 1 calc R . .
H33B H 0.0264 0.9252 -0.1897 0.234 Uiso 1 1 calc R . .
C34 C 0.220(2) 0.9195(14) -0.1434(11) 0.096(8) Uiso 1 1 d . . .
H34 H 0.2416 0.8877 -0.1777 0.116 Uiso 1 1 calc R . .
C35 C 0.320(3) 0.9578(17) -0.1097(13) 0.123(10) Uiso 1 1 d . . .
H35 H 0.4022 0.9467 -0.1230 0.148 Uiso 1 1 calc R . .
C36 C 0.323(3) 1.034(2) -0.0744(17) 0.183(15) Uiso 1 1 d . . .
H36A H 0.4128 1.0458 -0.0561 0.220 Uiso 1 1 calc R . .
H36B H 0.2912 1.0752 -0.1045 0.220 Uiso 1 1 calc R . .
C37 C 0.254(3) 1.037(2) -0.0290(17) 0.194(16) Uiso 1 1 d . . .
H37A H 0.1805 1.0721 -0.0430 0.233 Uiso 1 1 calc R . .
H37B H 0.3084 1.0615 0.0072 0.233 Uiso 1 1 calc R . .
C38 C 0.349(2) 0.2002(15) 0.2752(12) 0.112(9) Uiso 1 1 d . . .
H38 H 0.4091 0.2021 0.3160 0.135 Uiso 1 1 calc R . .
Cl2 Cl 0.2150(9) 0.1407(6) 0.2792(4) 0.172(4) Uiso 1 1 d . . .
Cl3 Cl 0.2965(9) 0.2953(5) 0.2508(4) 0.162(3) Uiso 1 1 d . . .
Cl4 Cl 0.4280(9) 0.1597(6) 0.2177(4) 0.171(4) Uiso 1 1 d . . .
H1 H 0.2888 0.8353 0.0193 0.150 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
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'
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'
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 Ir C20 89.0(7) . . ?
C1 Ir H1 104.0 . . ?
C20 Ir H1 88.8 . . ?
C1 Ir N1 89.7(6) . . ?
C20 Ir N1 78.5(8) . . ?
H1 Ir N1 161.2 . . ?
C1 Ir P1 85.7(5) . . ?
C20 Ir P1 174.1(5) . . ?
H1 Ir P1 89.9 . . ?
N1 Ir P1 104.1(4) . . ?
C1 Ir Cl1 177.2(5) . . ?
C20 Ir Cl1 93.3(5) . . ?
H1 Ir Cl1 77.4 . . ?
N1 Ir Cl1 89.4(4) . . ?
P1 Ir Cl1 92.01(15) . . ?
C1 Ir Rh 80.5(5) . . ?
C20 Ir Rh 62.7(7) . . ?
H1 Ir Rh 35.0 . . ?
N1 Ir Rh 139.9(4) . . ?
P1 Ir Rh 113.68(13) . . ?
Cl1 Ir Rh 101.87(13) . . ?
C1 Ir H1 104.0 . . ?
C20 Ir H1 88.8 . . ?
H1 Ir H1 0.0 . . ?
N1 Ir H1 161.2 . . ?
P1 Ir H1 89.9 . . ?
Cl1 Ir H1 77.4 . . ?
Rh Ir H1 35.0 . . ?
O2 Rh C34 87.8(8) . . ?
O2 Rh C30 164.9(8) . . ?
C34 Rh C30 96.7(10) . . ?
O2 Rh C35 91.4(9) . . ?
C34 Rh C35 36.9(8) . . ?
C30 Rh C35 83.8(10) . . ?
O2 Rh C31 158.5(8) . . ?
C34 Rh C31 85.1(10) . . ?
C30 Rh C31 36.6(8) . . ?
C35 Rh C31 95.0(11) . . ?
O2 Rh Ir 69.7(4) . . ?
C34 Rh Ir 141.2(7) . . ?
C30 Rh Ir 113.3(7) . . ?
C35 Rh Ir 160.6(8) . . ?
C31 Rh Ir 104.2(7) . . ?
O2 Rh H1 99.7 . . ?
C34 Rh H1 172.5 . . ?
C30 Rh H1 75.9 . . ?
C35 Rh H1 141.1 . . ?
C31 Rh H1 88.1 . . ?
Ir Rh H1 44.1 . . ?
C8 P1 C3 107.2(8) . . ?
C8 P1 C14 102.0(9) . . ?
C3 P1 C14 104.2(9) . . ?
C8 P1 Ir 121.7(6) . . ?
C3 P1 Ir 100.8(6) . . ?
C14 P1 Ir 119.3(6) . . ?
C23 N1 C22 112.3(15) . . ?
C23 N1 Ir 131.4(12) . . ?
C22 N1 Ir 116.3(11) . . ?
C20 O2 Rh 98.1(11) . . ?
O1 C1 C2 111.1(14) . . ?
O1 C1 Ir 129.9(13) . . ?
C2 C1 Ir 118.9(11) . . ?
C7 C2 C3 119.3(16) . . ?
C7 C2 C1 124.1(17) . . ?
C3 C2 C1 116.6(14) . . ?
C4 C3 C2 115.9(16) . . ?
C4 C3 P1 128.8(15) . . ?
C2 C3 P1 115.2(13) . . ?
C5 C4 C3 124.1(18) . . ?
C5 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
C4 C5 C6 117.7(17) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 122(2) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 121(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C13 C8 C9 117.3(17) . . ?
C13 C8 P1 122.3(16) . . ?
C9 C8 P1 120.4(13) . . ?
C8 C9 C10 120.5(18) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 122(2) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 119(2) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 119.5(19) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 121.6(19) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C19 C14 C15 120(2) . . ?
C19 C14 P1 121.6(15) . . ?
C15 C14 P1 117.4(17) . . ?
C14 C15 C16 120.1(19) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119(2) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 123(2) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C19 117(2) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C14 C19 C18 120(2) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
O2 C20 C21 111.1(15) . . ?
O2 C20 Ir 128.7(15) . . ?
C21 C20 Ir 120.2(14) . . ?
C29 C21 C22 120.4(17) . . ?
C29 C21 C20 128.7(17) . . ?
C22 C21 C20 110.8(15) . . ?
N1 C22 C21 114.1(15) . . ?
N1 C22 C26 121.8(16) . . ?
C21 C22 C26 123.9(17) . . ?
N1 C23 C24 130.1(18) . . ?
N1 C23 H23 114.9 . . ?
C24 C23 H23 114.9 . . ?
C25 C24 C23 117.4(19) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C24 C25 C26 116.3(17) . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
C27 C26 C25 122.8(19) . . ?
C27 C26 C22 115.3(18) . . ?
C25 C26 C22 121.8(17) . . ?
C28 C27 C26 120.7(19) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.4(19) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C21 C29 C28 118(2) . . ?
C21 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C31 C30 C37 121(3) . . ?
C31 C30 Rh 73.6(16) . . ?
C37 C30 Rh 107.1(19) . . ?
C31 C30 H30 115.6 . . ?
C37 C30 H30 115.6 . . ?
Rh C30 H30 115.6 . . ?
C30 C31 C32 125(3) . . ?
C30 C31 Rh 69.8(16) . . ?
C32 C31 Rh 107.9(19) . . ?
C30 C31 H31 115.0 . . ?
C32 C31 H31 115.0 . . ?
Rh C31 H31 115.0 . . ?
C31 C32 C33 120(3) . . ?
C31 C32 H32A 107.2 . . ?
C33 C32 H32A 107.2 . . ?
C31 C32 H32B 107.2 . . ?
C33 C32 H32B 107.2 . . ?
H32A C32 H32B 106.8 . . ?
C32 C33 C34 113(3) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 121(3) . . ?
C35 C34 Rh 72.0(16) . . ?
C33 C34 Rh 111.3(19) . . ?
C35 C34 H34 115.0 . . ?
C33 C34 H34 115.0 . . ?
Rh C34 H34 115.0 . . ?
C34 C35 C36 130(3) . . ?
C34 C35 Rh 71.1(17) . . ?
C36 C35 Rh 109(2) . . ?
C34 C35 H35 112.6 . . ?
C36 C35 H35 112.6 . . ?
Rh C35 H35 112.6 . . ?
C37 C36 C35 117(3) . . ?
C37 C36 H36A 108.1 . . ?
C35 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
C35 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C36 C37 C30 119(3) . . ?
C36 C37 H37A 107.5 . . ?
C30 C37 H37A 107.5 . . ?
C36 C37 H37B 107.5 . . ?
C30 C37 H37B 107.5 . . ?
H37A C37 H37B 107.0 . . ?
Cl2 C38 Cl4 107.5(14) . . ?
Cl2 C38 Cl3 110.0(14) . . ?
Cl4 C38 Cl3 108.0(14) . . ?
Cl2 C38 H38 110.4 . . ?
Cl4 C38 H38 110.4 . . ?
Cl3 C38 H38 110.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C1 1.916(14) . ?
Ir C20 1.901(18) . ?
Ir H1 2.0439 . ?
Ir N1 2.059(14) . ?
Ir P1 2.348(4) . ?
Ir Cl1 2.499(5) . ?
Ir Rh 2.8827(17) . ?
Ir H1 2.0439 . ?
Rh O2 2.090(11) . ?
Rh C34 2.07(2) . ?
Rh C30 2.09(2) . ?
Rh C35 2.09(3) . ?
Rh C31 2.13(3) . ?
Rh H1 1.6837 . ?
P1 C8 1.780(17) . ?
P1 C3 1.787(17) . ?
P1 C14 1.84(2) . ?
N1 C23 1.30(2) . ?
N1 C22 1.435(19) . ?
O1 C1 1.252(16) . ?
O2 C20 1.322(19) . ?
C1 C2 1.59(2) . ?
C2 C7 1.39(2) . ?
C2 C3 1.44(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.38(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.34(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.38(2) . ?
C8 C9 1.39(2) . ?
C9 C10 1.42(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.35(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.44(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.35(2) . ?
C14 C15 1.35(2) . ?
C15 C16 1.40(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.31(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.38(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.40(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.52(2) . ?
C21 C29 1.35(2) . ?
C21 C22 1.38(2) . ?
C22 C26 1.38(2) . ?
C23 C24 1.43(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.44(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.41(2) . ?
C27 C28 1.38(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.40(2) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.32(3) . ?
C30 C37 1.55(4) . ?
C30 H30 0.9800 . ?
C31 C32 1.48(3) . ?
C31 H31 0.9800 . ?
C32 C33 1.48(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.55(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.32(3) . ?
C34 H34 0.9800 . ?
C35 C36 1.50(3) . ?
C35 H35 0.9800 . ?
C36 C37 1.33(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 Cl2 1.75(2) . ?
C38 Cl4 1.76(2) . ?
C38 Cl3 1.76(2) . ?
C38 H38 0.9800 . ?
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 Ir Rh O2 -98.4(6) . . . . ?
C20 Ir Rh O2 -4.6(7) . . . . ?
H1 Ir Rh O2 129.6 . . . . ?
N1 Ir Rh O2 -20.4(7) . . . . ?
P1 Ir Rh O2 -179.4(4) . . . . ?
Cl1 Ir Rh O2 83.1(4) . . . . ?
C1 Ir Rh C34 -40.0(12) . . . . ?
C20 Ir Rh C34 53.8(12) . . . . ?
H1 Ir Rh C34 -172.0 . . . . ?
N1 Ir Rh C34 38.0(12) . . . . ?
P1 Ir Rh C34 -121.0(11) . . . . ?
Cl1 Ir Rh C34 141.5(11) . . . . ?
C1 Ir Rh C30 97.5(9) . . . . ?
C20 Ir Rh C30 -168.6(9) . . . . ?
H1 Ir Rh C30 -34.5 . . . . ?
N1 Ir Rh C30 175.5(9) . . . . ?
P1 Ir Rh C30 16.6(8) . . . . ?
Cl1 Ir Rh C30 -81.0(8) . . . . ?
C1 Ir Rh C35 -112(2) . . . . ?
C20 Ir Rh C35 -18(2) . . . . ?
H1 Ir Rh C35 115.9 . . . . ?
N1 Ir Rh C35 -34(2) . . . . ?
P1 Ir Rh C35 167(2) . . . . ?
Cl1 Ir Rh C35 69(2) . . . . ?
C1 Ir Rh C31 60.0(9) . . . . ?
C20 Ir Rh C31 153.9(9) . . . . ?
H1 Ir Rh C31 -72.0 . . . . ?
N1 Ir Rh C31 138.0(9) . . . . ?
P1 Ir Rh C31 -20.9(8) . . . . ?
Cl1 Ir Rh C31 -118.5(8) . . . . ?
C1 Ir P1 C8 -130.8(9) . . . . ?
C20 Ir P1 C8 -104(6) . . . . ?
H1 Ir P1 C8 -26.7 . . . . ?
N1 Ir P1 C8 140.7(8) . . . . ?
Cl1 Ir P1 C8 50.7(7) . . . . ?
Rh Ir P1 C8 -53.2(7) . . . . ?
C1 Ir P1 C3 -12.7(8) . . . . ?
C20 Ir P1 C3 14(6) . . . . ?
H1 Ir P1 C3 91.4 . . . . ?
N1 Ir P1 C3 -101.2(7) . . . . ?
Cl1 Ir P1 C3 168.8(6) . . . . ?
Rh Ir P1 C3 64.9(6) . . . . ?
C1 Ir P1 C14 100.5(10) . . . . ?
C20 Ir P1 C14 127(6) . . . . ?
H1 Ir P1 C14 -155.4 . . . . ?
N1 Ir P1 C14 11.9(9) . . . . ?
Cl1 Ir P1 C14 -78.0(8) . . . . ?
Rh Ir P1 C14 178.1(8) . . . . ?
C1 Ir N1 C23 -93.0(16) . . . . ?
C20 Ir N1 C23 177.9(17) . . . . ?
H1 Ir N1 C23 129.7 . . . . ?
P1 Ir N1 C23 -7.5(16) . . . . ?
Cl1 Ir N1 C23 84.4(15) . . . . ?
Rh Ir N1 C23 -167.7(13) . . . . ?
C1 Ir N1 C22 90.3(12) . . . . ?
C20 Ir N1 C22 1.2(11) . . . . ?
H1 Ir N1 C22 -47.1 . . . . ?
P1 Ir N1 C22 175.7(10) . . . . ?
Cl1 Ir N1 C22 -92.3(11) . . . . ?
Rh Ir N1 C22 15.6(14) . . . . ?
C34 Rh O2 C20 -141.9(12) . . . . ?
C30 Rh O2 C20 110(3) . . . . ?
C35 Rh O2 C20 -178.6(12) . . . . ?
C31 Rh O2 C20 -71(2) . . . . ?
Ir Rh O2 C20 5.9(9) . . . . ?
C20 Ir C1 O1 22.6(18) . . . . ?
H1 Ir C1 O1 111.1 . . . . ?
N1 Ir C1 O1 -55.9(17) . . . . ?
P1 Ir C1 O1 -160.1(17) . . . . ?
Cl1 Ir C1 O1 -127(10) . . . . ?
Rh Ir C1 O1 85.0(17) . . . . ?
C20 Ir C1 C2 -161.4(14) . . . . ?
H1 Ir C1 C2 -72.9 . . . . ?
N1 Ir C1 C2 120.1(13) . . . . ?
P1 Ir C1 C2 16.0(12) . . . . ?
Cl1 Ir C1 C2 49(12) . . . . ?
Rh Ir C1 C2 -98.9(13) . . . . ?
O1 C1 C2 C7 -16(2) . . . . ?
Ir C1 C2 C7 167.2(14) . . . . ?
O1 C1 C2 C3 161.8(15) . . . . ?
Ir C1 C2 C3 -15(2) . . . . ?
C7 C2 C3 C4 -1(2) . . . . ?
C1 C2 C3 C4 -178.9(14) . . . . ?
C7 C2 C3 P1 179.8(13) . . . . ?
C1 C2 C3 P1 2(2) . . . . ?
C8 P1 C3 C4 -42.5(19) . . . . ?
C14 P1 C3 C4 65.1(18) . . . . ?
Ir P1 C3 C4 -170.8(15) . . . . ?
C8 P1 C3 C2 136.7(13) . . . . ?
C14 P1 C3 C2 -115.7(14) . . . . ?
Ir P1 C3 C2 8.4(14) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
P1 C3 C4 C5 -179.9(14) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
C4 C5 C6 C7 5(3) . . . . ?
C5 C6 C7 C2 -5(3) . . . . ?
C3 C2 C7 C6 3(3) . . . . ?
C1 C2 C7 C6 -179.1(18) . . . . ?
C3 P1 C8 C13 74.1(17) . . . . ?
C14 P1 C8 C13 -35.0(18) . . . . ?
Ir P1 C8 C13 -171.0(13) . . . . ?
C3 P1 C8 C9 -105.2(16) . . . . ?
C14 P1 C8 C9 145.7(16) . . . . ?
Ir P1 C8 C9 9.8(18) . . . . ?
C13 C8 C9 C10 1(3) . . . . ?
P1 C8 C9 C10 -179.3(15) . . . . ?
C8 C9 C10 C11 -5(3) . . . . ?
C9 C10 C11 C12 6(4) . . . . ?
C10 C11 C12 C13 -4(3) . . . . ?
C9 C8 C13 C12 0(3) . . . . ?
P1 C8 C13 C12 -178.8(15) . . . . ?
C11 C12 C13 C8 1(3) . . . . ?
C8 P1 C14 C19 130.1(17) . . . . ?
C3 P1 C14 C19 18.7(18) . . . . ?
Ir P1 C14 C19 -92.6(16) . . . . ?
C8 P1 C14 C15 -58.0(15) . . . . ?
C3 P1 C14 C15 -169.4(14) . . . . ?
Ir P1 C14 C15 79.2(15) . . . . ?
C19 C14 C15 C16 -1(3) . . . . ?
P1 C14 C15 C16 -172.7(14) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C18 -1(4) . . . . ?
C16 C17 C18 C19 2(4) . . . . ?
C15 C14 C19 C18 2(3) . . . . ?
P1 C14 C19 C18 174.0(16) . . . . ?
C17 C18 C19 C14 -3(3) . . . . ?
Rh O2 C20 C21 166.8(11) . . . . ?
Rh O2 C20 Ir -10.8(16) . . . . ?
C1 Ir C20 O2 88.4(16) . . . . ?
H1 Ir C20 O2 -15.6 . . . . ?
N1 Ir C20 O2 178.3(16) . . . . ?
P1 Ir C20 O2 62(7) . . . . ?
Cl1 Ir C20 O2 -93.0(15) . . . . ?
Rh Ir C20 O2 8.7(13) . . . . ?
C1 Ir C20 C21 -89.0(13) . . . . ?
H1 Ir C20 C21 167.0 . . . . ?
N1 Ir C20 C21 0.9(12) . . . . ?
P1 Ir C20 C21 -116(6) . . . . ?
Cl1 Ir C20 C21 89.6(12) . . . . ?
Rh Ir C20 C21 -168.7(14) . . . . ?
O2 C20 C21 C29 2(3) . . . . ?
Ir C20 C21 C29 179.6(16) . . . . ?
O2 C20 C21 C22 179.3(14) . . . . ?
Ir C20 C21 C22 -2.8(19) . . . . ?
C23 N1 C22 C21 179.5(14) . . . . ?
Ir N1 C22 C21 -3.2(18) . . . . ?
C23 N1 C22 C26 5(2) . . . . ?
Ir N1 C22 C26 -177.2(12) . . . . ?
C29 C21 C22 N1 -178.6(16) . . . . ?
C20 C21 C22 N1 4(2) . . . . ?
C29 C21 C22 C26 -5(3) . . . . ?
C20 C21 C22 C26 177.6(15) . . . . ?
C22 N1 C23 C24 -6(3) . . . . ?
Ir N1 C23 C24 177.4(12) . . . . ?
N1 C23 C24 C25 4(3) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C24 C25 C26 C27 178.6(17) . . . . ?
C24 C25 C26 C22 2(3) . . . . ?
N1 C22 C26 C27 179.0(15) . . . . ?
C21 C22 C26 C27 6(3) . . . . ?
N1 C22 C26 C25 -4(3) . . . . ?
C21 C22 C26 C25 -177.4(16) . . . . ?
C25 C26 C27 C28 178.8(18) . . . . ?
C22 C26 C27 C28 -4(3) . . . . ?
C26 C27 C28 C29 2(3) . . . . ?
C22 C21 C29 C28 2(3) . . . . ?
C20 C21 C29 C28 179.3(16) . . . . ?
C27 C28 C29 C21 -1(3) . . . . ?
O2 Rh C30 C31 179(2) . . . . ?
C34 Rh C30 C31 72.5(18) . . . . ?
C35 Rh C30 C31 107.1(18) . . . . ?
Ir Rh C30 C31 -82.4(17) . . . . ?
O2 Rh C30 C37 61(4) . . . . ?
C34 Rh C30 C37 -46(2) . . . . ?
C35 Rh C30 C37 -11(2) . . . . ?
C31 Rh C30 C37 -118(3) . . . . ?
Ir Rh C30 C37 159.2(17) . . . . ?
C37 C30 C31 C32 2(5) . . . . ?
Rh C30 C31 C32 -98(3) . . . . ?
C37 C30 C31 Rh 100(3) . . . . ?
O2 Rh C31 C30 -179.4(17) . . . . ?
C34 Rh C31 C30 -108.1(18) . . . . ?
C35 Rh C31 C30 -72.5(18) . . . . ?
Ir Rh C31 C30 110.1(16) . . . . ?
O2 Rh C31 C32 -58(3) . . . . ?
C34 Rh C31 C32 13(2) . . . . ?
C30 Rh C31 C32 121(3) . . . . ?
C35 Rh C31 C32 49(2) . . . . ?
Ir Rh C31 C32 -128.6(19) . . . . ?
C30 C31 C32 C33 65(4) . . . . ?
Rh C31 C32 C33 -12(4) . . . . ?
C31 C32 C33 C34 3(5) . . . . ?
C32 C33 C34 C35 -73(4) . . . . ?
C32 C33 C34 Rh 9(4) . . . . ?
O2 Rh C34 C35 -95.3(18) . . . . ?
C30 Rh C34 C35 70.3(19) . . . . ?
C31 Rh C34 C35 105.0(19) . . . . ?
Ir Rh C34 C35 -148.3(15) . . . . ?
O2 Rh C34 C33 148(2) . . . . ?
C30 Rh C34 C33 -47(2) . . . . ?
C35 Rh C34 C33 -117(3) . . . . ?
C31 Rh C34 C33 -12(2) . . . . ?
Ir Rh C34 C33 94(2) . . . . ?
C33 C34 C35 C36 5(5) . . . . ?
Rh C34 C35 C36 -99(3) . . . . ?
C33 C34 C35 Rh 104(3) . . . . ?
O2 Rh C35 C34 84.5(17) . . . . ?
C30 Rh C35 C34 -109.9(19) . . . . ?
C31 Rh C35 C34 -75.0(19) . . . . ?
Ir Rh C35 C34 97(3) . . . . ?
O2 Rh C35 C36 -148(2) . . . . ?
C34 Rh C35 C36 127(3) . . . . ?
C30 Rh C35 C36 17(2) . . . . ?
C31 Rh C35 C36 52(2) . . . . ?
Ir Rh C35 C36 -136(2) . . . . ?
C34 C35 C36 C37 60(5) . . . . ?
Rh C35 C36 C37 -21(4) . . . . ?
C35 C36 C37 C30 12(5) . . . . ?
C31 C30 C37 C36 -78(4) . . . . ?
Rh C30 C37 C36 3(4) . . . . ?
