#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310112.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_4310112
loop_
_publ_author_name
'Francisco Acha'
'María A. Garralda'
'Lourdes Ibarlucea'
'Elena Pinilla'
'M. Rosario Torres'
_publ_contact_author
;                                                                               
      Pinilla Elena
      Departamento de Química Inorgánica I
      Laboratorio de Difracción de Rayos X
      Facultad de Ciencias Quimicas 
      Universidad Complutense de Madrid
      28040 Madrid (Spain)
;
_publ_contact_author_email       epinilla@quim.ucm.es
_publ_contact_author_fax         '+34 91 3944284'
_publ_contact_author_phone       '+34 91 3944285'
_publ_section_title
;
Novel Hydridoirida-β-diketones Containing Small Molecules, CO, or
Ethylene: Their Behavior in Coordinating Solvents Such as
Dimethylsulfoxide or Acetonitrile
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9084
_journal_page_last               9091
_journal_paper_doi               10.1021/ic051219n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C41 H35 B Cl2 F4 Ir N O2 P2'
_chemical_formula_weight         985.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.2970(10)
_cell_angle_beta                 103.2120(10)
_cell_angle_gamma                102.5560(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8373(7)
_cell_length_b                   13.1332(9)
_cell_length_c                   16.7523(11)
_cell_measurement_temperature    296(2)
_cell_volume                     2013.3(2)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0791
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    3.583
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.579
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                4996
_reflns_number_total             6996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051219nsi20050722_061335_3.cif
_cod_data_source_block           compound9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4310112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.49869(4) 0.58774(3) 0.85078(2) 0.03799(13) Uani 1 1 d . . .
H1 H 0.4050 0.4874 0.8753 0.087 Uiso 1 1 d . . .
P1 P 0.3202(2) 0.53084(18) 0.72098(14) 0.0404(5) Uani 1 1 d . . .
P2 P 0.4666(2) 0.75071(18) 0.91180(13) 0.0414(5) Uani 1 1 d . . .
N1 N 0.6486(8) 0.6691(5) 0.7949(4) 0.0447(18) Uani 1 1 d . . .
C39 C 0.7156(11) 0.7134(8) 0.7606(6) 0.060(3) Uani 1 1 d . . .
C40 C 0.8120(13) 0.7715(10) 0.7162(7) 0.107(5) Uani 1 1 d . . .
H40A H 0.8354 0.8467 0.7384 0.161 Uiso 1 1 calc R . .
H40B H 0.7636 0.7573 0.6575 0.161 Uiso 1 1 calc R . .
H40C H 0.8991 0.7482 0.7238 0.161 Uiso 1 1 calc R . .
O2 O 0.7358(7) 0.5559(5) 0.9793(4) 0.0608(17) Uani 1 1 d . . .
H2 H 0.6805 0.4663 0.9200 0.090 Uiso 1 1 d . . .
O1 O 0.6408(7) 0.4132(5) 0.8567(4) 0.0631(17) Uani 1 1 d . . .
C1 C 0.5394(9) 0.4495(8) 0.8180(6) 0.057(3) Uani 1 1 d . . .
C2 C 0.4475(9) 0.3677(7) 0.7381(5) 0.044(2) Uani 1 1 d . . .
C3 C 0.4735(11) 0.2675(7) 0.7162(6) 0.058(3) Uani 1 1 d . . .
H3 H 0.5506 0.2491 0.7491 0.069 Uiso 1 1 calc R . .
C4 C 0.3822(12) 0.1960(8) 0.6445(7) 0.065(3) Uani 1 1 d . . .
H4 H 0.3975 0.1294 0.6292 0.078 Uiso 1 1 calc R . .
C5 C 0.2675(12) 0.2257(8) 0.5958(7) 0.069(3) Uani 1 1 d . . .
H5 H 0.2052 0.1777 0.5486 0.083 Uiso 1 1 calc R . .
C6 C 0.2456(10) 0.3237(8) 0.6165(6) 0.056(2) Uani 1 1 d . . .
H6 H 0.1703 0.3426 0.5823 0.068 Uiso 1 1 calc R . .
C7 C 0.3339(10) 0.3961(7) 0.6878(6) 0.046(2) Uani 1 1 d . . .
C8 C 0.1295(9) 0.5162(7) 0.7122(5) 0.047(2) Uani 1 1 d . . .
C9 C 0.0799(10) 0.5121(8) 0.7830(6) 0.063(3) Uani 1 1 d . . .
H9 H 0.1448 0.5204 0.8350 0.076 Uiso 1 1 calc R . .
C10 C -0.0647(12) 0.4957(9) 0.7765(8) 0.087(4) Uani 1 1 d . . .
H10 H -0.0974 0.4963 0.8244 0.104 Uiso 1 1 calc R . .
C11 C -0.1622(12) 0.4785(9) 0.6994(9) 0.091(4) Uani 1 1 d . . .
H11 H -0.2608 0.4624 0.6952 0.109 Uiso 1 1 calc R . .
C12 C -0.1152(11) 0.4848(9) 0.6285(8) 0.083(3) Uani 1 1 d . . .
H12 H -0.1810 0.4774 0.5771 0.100 Uiso 1 1 calc R . .
C13 C 0.0293(10) 0.5022(8) 0.6347(6) 0.064(3) Uani 1 1 d . . .
H13 H 0.0614 0.5047 0.5868 0.077 Uiso 1 1 calc R . .
C14 C 0.3580(9) 0.5970(7) 0.6377(5) 0.042(2) Uani 1 1 d . . .
C15 C 0.2958(11) 0.6792(7) 0.6174(6) 0.058(3) Uani 1 1 d . . .
H15 H 0.2242 0.6939 0.6417 0.069 Uiso 1 1 calc R . .
C16 C 0.3388(13) 0.7389(8) 0.5620(6) 0.069(3) Uani 1 1 d . . .
H16 H 0.2987 0.7950 0.5508 0.083 Uiso 1 1 calc R . .
C17 C 0.4401(14) 0.7161(9) 0.5234(7) 0.082(4) Uani 1 1 d . . .
H17 H 0.4659 0.7545 0.4842 0.098 Uiso 1 1 calc R . .
C18 C 0.5033(12) 0.6369(9) 0.5426(6) 0.075(3) Uani 1 1 d . . .
H18 H 0.5749 0.6228 0.5183 0.090 Uiso 1 1 calc R . .
C19 C 0.4600(9) 0.5775(7) 0.5988(5) 0.049(2) Uani 1 1 d . . .
H19 H 0.5020 0.5224 0.6103 0.059 Uiso 1 1 calc R . .
C20 C 0.6503(10) 0.6153(7) 0.9626(6) 0.050(2) Uani 1 1 d . . .
C21 C 0.6684(9) 0.7044(7) 1.0315(5) 0.043(2) Uani 1 1 d . . .
C22 C 0.7699(11) 0.7215(8) 1.1094(6) 0.063(3) Uani 1 1 d . . .
H22 H 0.8296 0.6761 1.1193 0.075 Uiso 1 1 calc R . .
C23 C 0.7795(11) 0.8069(9) 1.1712(6) 0.068(3) Uani 1 1 d . . .
H23 H 0.8489 0.8201 1.2222 0.081 Uiso 1 1 calc R . .
C24 C 0.6888(12) 0.8730(8) 1.1589(6) 0.068(3) Uani 1 1 d . . .
H24 H 0.6949 0.9278 1.2025 0.082 Uiso 1 1 calc R . .
C25 C 0.5889(10) 0.8588(7) 1.0829(6) 0.056(2) Uani 1 1 d . . .
H25 H 0.5286 0.9041 1.0747 0.068 Uiso 1 1 calc R . .
C26 C 0.5799(9) 0.7751(7) 1.0185(5) 0.045(2) Uani 1 1 d . . .
C27 C 0.5433(9) 0.8641(6) 0.8706(5) 0.043(2) Uani 1 1 d . . .
C28 C 0.6769(11) 0.9333(8) 0.9106(6) 0.062(3) Uani 1 1 d . . .
H28 H 0.7247 0.9277 0.9639 0.075 Uiso 1 1 calc R . .
C29 C 0.7409(13) 1.0101(9) 0.8734(7) 0.083(4) Uani 1 1 d . . .
H29 H 0.8326 1.0540 0.9009 0.100 Uiso 1 1 calc R . .
C30 C 0.6713(14) 1.0229(9) 0.7962(8) 0.085(4) Uani 1 1 d . . .
H30 H 0.7129 1.0763 0.7716 0.101 Uiso 1 1 calc R . .
C31 C 0.5380(13) 0.9542(9) 0.7561(7) 0.078(3) Uani 1 1 d . . .
H31 H 0.4886 0.9616 0.7038 0.093 Uiso 1 1 calc R . .
C32 C 0.4761(11) 0.8742(7) 0.7924(6) 0.058(3) Uani 1 1 d . . .
H32 H 0.3877 0.8269 0.7632 0.070 Uiso 1 1 calc R . .
C33 C 0.2927(9) 0.7658(7) 0.9259(5) 0.045(2) Uani 1 1 d . . .
C34 C 0.2250(10) 0.8383(8) 0.8969(6) 0.061(3) Uani 1 1 d . . .
H34 H 0.2686 0.8856 0.8682 0.073 Uiso 1 1 calc R . .
C35 C 0.0889(12) 0.8428(10) 0.9099(7) 0.084(4) Uani 1 1 d . . .
H35 H 0.0423 0.8917 0.8891 0.101 Uiso 1 1 calc R . .
C36 C 0.0263(13) 0.7735(11) 0.9540(8) 0.087(4) Uani 1 1 d . . .
H36 H -0.0625 0.7765 0.9633 0.104 Uiso 1 1 calc R . .
C37 C 0.0913(12) 0.7034(10) 0.9830(8) 0.085(4) Uani 1 1 d . . .
H37 H 0.0473 0.6565 1.0118 0.102 Uiso 1 1 calc R . .
C38 C 0.2248(11) 0.6990(8) 0.9709(6) 0.066(3) Uani 1 1 d . . .
H38 H 0.2703 0.6504 0.9932 0.080 Uiso 1 1 calc R . .
C41 C 0.1545(12) 0.9025(10) 0.4042(8) 0.100(4) Uani 1 1 d . . .
H41A H 0.0941 0.9436 0.3769 0.120 Uiso 1 1 calc R . .
H41B H 0.1232 0.8871 0.4530 0.120 Uiso 1 1 calc R . .
Cl1 Cl 0.1311(5) 0.7845(3) 0.3363(3) 0.132 Uani 1 1 d . . .
Cl2 Cl 0.3308(5) 0.9774(3) 0.4360(2) 0.132 Uani 1 1 d . . .
B1 B 0.0848(16) 0.8988(11) 0.6392(9) 0.080(4) Uani 1 1 d . . .
F1 F -0.0058(10) 0.8288(8) 0.5798(5) 0.167 Uani 1 1 d . . .
F2 F 0.0307(10) 0.9625(7) 0.6879(6) 0.142 Uani 1 1 d . . .
F3 F 0.1281(9) 0.8393(7) 0.6943(5) 0.138 Uani 1 1 d . . .
F4 F 0.2042(10) 0.9470(6) 0.6239(6) 0.155 Uani 1 1 d . . .
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C20 Ir1 C1 90.0(4) . . ?
C20 Ir1 N1 92.5(3) . . ?
C1 Ir1 N1 93.3(3) . . ?
C20 Ir1 P2 81.6(3) . . ?
C1 Ir1 P2 170.9(3) . . ?
N1 Ir1 P2 90.34(19) . . ?
C20 Ir1 P1 172.2(3) . . ?
C1 Ir1 P1 83.0(3) . . ?
N1 Ir1 P1 91.3(2) . . ?
P2 Ir1 P1 105.31(8) . . ?
C20 Ir1 H1 89.9 . . ?
C1 Ir1 H1 63.6 . . ?
N1 Ir1 H1 156.8 . . ?
P2 Ir1 H1 112.8 . . ?
P1 Ir1 H1 84.0 . . ?
C7 P1 C14 103.9(4) . . ?
C7 P1 C8 104.6(4) . . ?
C14 P1 C8 105.8(4) . . ?
C7 P1 Ir1 101.7(3) . . ?
C14 P1 Ir1 115.9(3) . . ?
C8 P1 Ir1 122.7(3) . . ?
C33 P2 C27 107.1(4) . . ?
C33 P2 C26 103.4(4) . . ?
C27 P2 C26 104.3(4) . . ?
C33 P2 Ir1 122.8(3) . . ?
C27 P2 Ir1 114.3(3) . . ?
C26 P2 Ir1 102.6(3) . . ?
C39 N1 Ir1 173.1(8) . . ?
N1 C39 C40 177.3(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 O2 H2 105.7 . . ?
C1 O1 H2 103.9 . . ?
O1 C1 C2 109.9(8) . . ?
O1 C1 Ir1 127.5(8) . . ?
C2 C1 Ir1 122.6(6) . . ?
C7 C2 C1 117.0(8) . . ?
C7 C2 C3 120.4(9) . . ?
C1 C2 C3 122.5(8) . . ?
C4 C3 C2 119.2(9) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.3(9) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.0(10) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 121.0(9) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 119.1(8) . . ?
C6 C7 P1 125.5(7) . . ?
C2 C7 P1 115.4(7) . . ?
C13 C8 C9 118.8(8) . . ?
C13 C8 P1 121.7(7) . . ?
C9 C8 P1 119.4(7) . . ?
C8 C9 C10 119.9(10) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.4(11) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.6(10) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.2(11) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C8 C13 C12 120.9(10) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.6 . . ?
C19 C14 C15 116.9(8) . . ?
C19 C14 P1 121.6(6) . . ?
C15 C14 P1 121.1(7) . . ?
C14 C15 C16 121.1(9) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.3(10) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.7(10) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.7(10) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 122.3(9) . . ?
C14 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
O2 C20 C21 114.3(8) . . ?
O2 C20 Ir1 123.1(7) . . ?
C21 C20 Ir1 122.5(6) . . ?
C20 C21 C22 122.5(8) . . ?
C20 C21 C26 118.5(8) . . ?
C22 C21 C26 119.0(8) . . ?
C21 C22 C23 118.9(9) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 121.5(9) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.9(10) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 118.8(9) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C21 120.8(8) . . ?
C25 C26 P2 125.2(7) . . ?
C21 C26 P2 114.0(7) . . ?
C32 C27 C28 117.9(8) . . ?
C32 C27 P2 119.2(7) . . ?
C28 C27 P2 122.4(7) . . ?
C27 C28 C29 121.4(9) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 120.8(11) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 118.0(10) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 121.1(10) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 120.8(10) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C38 C33 C34 117.3(9) . . ?
C38 C33 P2 117.8(7) . . ?
C34 C33 P2 125.0(7) . . ?
C33 C34 C35 120.8(10) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.1(11) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 120.7(12) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 120.4(11) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 121.6(10) . . ?
C33 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
Cl2 C41 Cl1 112.7(6) . . ?
Cl2 C41 H41A 109.1 . . ?
Cl1 C41 H41A 109.1 . . ?
Cl2 C41 H41B 109.0 . . ?
Cl1 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
F1 B1 F4 116.8(12) . . ?
F1 B1 F3 101.8(12) . . ?
F4 B1 F3 104.0(13) . . ?
F1 B1 F2 116.9(14) . . ?
F4 B1 F2 114.6(11) . . ?
F3 B1 F2 98.8(10) . . ?
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 C20 2.039(9) . ?
Ir1 C1 1.972(10) . ?
Ir1 N1 2.104(7) . ?
Ir1 P2 2.353(2) . ?
Ir1 P1 2.363(2) . ?
Ir1 H1 1.5986 . ?
P1 C7 1.820(9) . ?
P1 C14 1.813(8) . ?
P1 C8 1.813(8) . ?
P2 C33 1.828(9) . ?
P2 C27 1.820(8) . ?
P2 C26 1.819(9) . ?
N1 C39 1.098(10) . ?
C39 C40 1.486(13) . ?
C40 H40A 0.9601 . ?
C40 H40B 0.9601 . ?
C40 H40C 0.9601 . ?
O2 C20 1.278(9) . ?
O2 H2 1.3440 . ?
O1 C1 1.282(9) . ?
O1 H2 1.1140 . ?
C1 C2 1.540(13) . ?
C2 C7 1.392(11) . ?
C2 C3 1.408(11) . ?
C3 C4 1.394(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(12) . ?
C6 H6 0.9300 . ?
C8 C13 1.399(12) . ?
C8 C9 1.387(12) . ?
C9 C10 1.368(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(13) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.364(11) . ?
C14 C15 1.397(11) . ?
C15 C16 1.379(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.469(12) . ?
C21 C22 1.405(12) . ?
C21 C26 1.412(11) . ?
C22 C23 1.383(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(11) . ?
C25 H25 0.9300 . ?
C27 C32 1.364(11) . ?
C27 C28 1.380(12) . ?
C28 C29 1.374(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(12) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.396(11) . ?
C33 C34 1.359(11) . ?
C34 C35 1.417(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.318(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(13) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C41 Cl2 1.715(12) . ?
C41 Cl1 1.722(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
B1 F1 1.267(14) . ?
B1 F4 1.306(14) . ?
B1 F3 1.348(15) . ?
B1 F2 1.358(14) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H2 O2 1.11 1.34 2.420(9) 159.6 .
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
C20 Ir1 P1 C7 -20.0(18) . . . . ?
C1 Ir1 P1 C7 5.4(4) . . . . ?
N1 Ir1 P1 C7 98.5(3) . . . . ?
P2 Ir1 P1 C7 -170.8(3) . . . . ?
C20 Ir1 P1 C14 -132.0(18) . . . . ?
C1 Ir1 P1 C14 -106.5(4) . . . . ?
N1 Ir1 P1 C14 -13.4(4) . . . . ?
P2 Ir1 P1 C14 77.3(3) . . . . ?
C20 Ir1 P1 C8 96.0(18) . . . . ?
C1 Ir1 P1 C8 121.4(4) . . . . ?
N1 Ir1 P1 C8 -145.4(4) . . . . ?
P2 Ir1 P1 C8 -54.7(3) . . . . ?
C20 Ir1 P2 C33 -122.8(4) . . . . ?
C1 Ir1 P2 C33 -101.8(16) . . . . ?
N1 Ir1 P2 C33 144.8(4) . . . . ?
P1 Ir1 P2 C33 53.4(3) . . . . ?
C20 Ir1 P2 C27 104.8(4) . . . . ?
C1 Ir1 P2 C27 125.7(16) . . . . ?
N1 Ir1 P2 C27 12.3(4) . . . . ?
P1 Ir1 P2 C27 -79.1(3) . . . . ?
C20 Ir1 P2 C26 -7.5(3) . . . . ?
C1 Ir1 P2 C26 13.5(16) . . . . ?
N1 Ir1 P2 C26 -99.9(3) . . . . ?
P1 Ir1 P2 C26 168.7(3) . . . . ?
C20 Ir1 N1 C39 -153(6) . . . . ?
C1 Ir1 N1 C39 117(6) . . . . ?
P2 Ir1 N1 C39 -72(6) . . . . ?
P1 Ir1 N1 C39 34(6) . . . . ?
Ir1 N1 C39 C40 -167(19) . . . . ?
C20 Ir1 C1 O1 -7.8(8) . . . . ?
N1 Ir1 C1 O1 84.6(8) . . . . ?
P2 Ir1 C1 O1 -29(2) . . . . ?
P1 Ir1 C1 O1 175.5(8) . . . . ?
C20 Ir1 C1 C2 172.2(7) . . . . ?
N1 Ir1 C1 C2 -95.4(6) . . . . ?
P2 Ir1 C1 C2 151.5(12) . . . . ?
P1 Ir1 C1 C2 -4.5(6) . . . . ?
O1 C1 C2 C7 -178.8(7) . . . . ?
Ir1 C1 C2 C7 1.2(10) . . . . ?
O1 C1 C2 C3 2.2(11) . . . . ?
Ir1 C1 C2 C3 -177.8(6) . . . . ?
C7 C2 C3 C4 -1.4(13) . . . . ?
C1 C2 C3 C4 177.6(8) . . . . ?
C2 C3 C4 C5 0.3(14) . . . . ?
C3 C4 C5 C6 1.3(15) . . . . ?
C4 C5 C6 C7 -1.9(15) . . . . ?
C5 C6 C7 C2 0.8(13) . . . . ?
C5 C6 C7 P1 178.0(7) . . . . ?
C1 C2 C7 C6 -178.2(7) . . . . ?
C3 C2 C7 C6 0.8(12) . . . . ?
C1 C2 C7 P1 4.4(9) . . . . ?
C3 C2 C7 P1 -176.6(6) . . . . ?
C14 P1 C7 C6 -63.2(8) . . . . ?
C8 P1 C7 C6 47.5(8) . . . . ?
Ir1 P1 C7 C6 176.1(7) . . . . ?
C14 P1 C7 C2 114.0(6) . . . . ?
C8 P1 C7 C2 -135.3(6) . . . . ?
Ir1 P1 C7 C2 -6.7(6) . . . . ?
C7 P1 C8 C13 -77.7(8) . . . . ?
C14 P1 C8 C13 31.7(8) . . . . ?
Ir1 P1 C8 C13 167.7(6) . . . . ?
C7 P1 C8 C9 98.1(8) . . . . ?
C14 P1 C8 C9 -152.5(7) . . . . ?
Ir1 P1 C8 C9 -16.4(9) . . . . ?
C13 C8 C9 C10 -0.8(15) . . . . ?
P1 C8 C9 C10 -176.7(8) . . . . ?
C8 C9 C10 C11 3.0(17) . . . . ?
C9 C10 C11 C12 -4.6(19) . . . . ?
C10 C11 C12 C13 3.9(19) . . . . ?
C9 C8 C13 C12 0.1(14) . . . . ?
P1 C8 C13 C12 176.0(8) . . . . ?
C11 C12 C13 C8 -1.7(17) . . . . ?
C7 P1 C14 C19 -38.0(8) . . . . ?
C8 P1 C14 C19 -147.9(7) . . . . ?
Ir1 P1 C14 C19 72.6(8) . . . . ?
C7 P1 C14 C15 149.5(7) . . . . ?
C8 P1 C14 C15 39.6(8) . . . . ?
Ir1 P1 C14 C15 -99.9(7) . . . . ?
C19 C14 C15 C16 -1.4(13) . . . . ?
P1 C14 C15 C16 171.4(8) . . . . ?
C14 C15 C16 C17 2.3(16) . . . . ?
C15 C16 C17 C18 -2.8(17) . . . . ?
C16 C17 C18 C19 2.5(17) . . . . ?
C15 C14 C19 C18 1.1(13) . . . . ?
P1 C14 C19 C18 -171.6(7) . . . . ?
C17 C18 C19 C14 -1.7(15) . . . . ?
C1 Ir1 C20 O2 8.4(7) . . . . ?
N1 Ir1 C20 O2 -84.9(7) . . . . ?
P2 Ir1 C20 O2 -174.8(7) . . . . ?
P1 Ir1 C20 O2 34(2) . . . . ?
C1 Ir1 C20 C21 -170.5(7) . . . . ?
N1 Ir1 C20 C21 96.3(6) . . . . ?
P2 Ir1 C20 C21 6.3(6) . . . . ?
P1 Ir1 C20 C21 -145.2(15) . . . . ?
O2 C20 C21 C22 -0.9(12) . . . . ?
Ir1 C20 C21 C22 178.1(6) . . . . ?
O2 C20 C21 C26 179.2(7) . . . . ?
Ir1 C20 C21 C26 -1.8(10) . . . . ?
C20 C21 C22 C23 -179.6(8) . . . . ?
C26 C21 C22 C23 0.3(13) . . . . ?
C21 C22 C23 C24 2.3(15) . . . . ?
C22 C23 C24 C25 -2.9(16) . . . . ?
C23 C24 C25 C26 0.8(15) . . . . ?
C24 C25 C26 C21 1.8(13) . . . . ?
C24 C25 C26 P2 -174.4(7) . . . . ?
C20 C21 C26 C25 177.6(7) . . . . ?
C22 C21 C26 C25 -2.3(12) . . . . ?
C20 C21 C26 P2 -5.8(10) . . . . ?
C22 C21 C26 P2 174.3(6) . . . . ?
C33 P2 C26 C25 -45.8(8) . . . . ?
C27 P2 C26 C25 66.1(8) . . . . ?
Ir1 P2 C26 C25 -174.4(7) . . . . ?
C33 P2 C26 C21 137.8(6) . . . . ?
C27 P2 C26 C21 -110.3(6) . . . . ?
Ir1 P2 C26 C21 9.2(6) . . . . ?
C33 P2 C27 C32 -66.1(8) . . . . ?
C26 P2 C27 C32 -175.3(7) . . . . ?
Ir1 P2 C27 C32 73.4(7) . . . . ?
C33 P2 C27 C28 122.4(8) . . . . ?
C26 P2 C27 C28 13.2(8) . . . . ?
Ir1 P2 C27 C28 -98.0(7) . . . . ?
C32 C27 C28 C29 0.1(14) . . . . ?
P2 C27 C28 C29 171.6(8) . . . . ?
C27 C28 C29 C30 2.3(17) . . . . ?
C28 C29 C30 C31 -2.1(18) . . . . ?
C29 C30 C31 C32 -0.3(18) . . . . ?
C28 C27 C32 C31 -2.5(13) . . . . ?
P2 C27 C32 C31 -174.3(7) . . . . ?
C30 C31 C32 C27 2.7(16) . . . . ?
C27 P2 C33 C38 -168.7(7) . . . . ?
C26 P2 C33 C38 -59.0(8) . . . . ?
Ir1 P2 C33 C38 56.0(8) . . . . ?
C27 P2 C33 C34 10.3(9) . . . . ?
C26 P2 C33 C34 120.0(8) . . . . ?
Ir1 P2 C33 C34 -125.0(7) . . . . ?
C38 C33 C34 C35 -2.0(14) . . . . ?
P2 C33 C34 C35 179.0(8) . . . . ?
C33 C34 C35 C36 1.2(16) . . . . ?
C34 C35 C36 C37 -0.7(18) . . . . ?
C35 C36 C37 C38 1.0(19) . . . . ?
C34 C33 C38 C37 2.4(15) . . . . ?
P2 C33 C38 C37 -178.6(9) . . . . ?
C36 C37 C38 C33 -1.9(18) . . . . ?
