#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:27:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179378 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/75/4327577.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_4327577
loop_
_publ_author_name
'Joel T. Mague'
'Jamin L. Krinsky'
_publ_section_title
;
 Synthetic and Structural Studies of the Coordination Behavior of
 2-Pyridylbis(diphenylphosphino)methane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1962
_journal_page_last               1971
_journal_paper_doi               10.1021/ic001266+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
'((C5 H4 N) C (P(C6 H5)2)2)((C5 H4 N C H (P(C6 H5)2)2) Ir H (B F4) (C4 H10 O)'
_chemical_formula_sum            'C64 H60 B F4 Ir N2 O P4'
_chemical_formula_weight         1276.03
_chemical_name_systematic
; 
 Hydrido(η²-(2-pyridylbis(diphenylphosphino)methanido)(η³-2-pyridyl 
 bis(diphenylphosphino)methane)iridium(III) tetrafluoroborate diethyl ether 
 solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.081(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1837(10)
_cell_length_b                   21.329(2)
_cell_length_c                   18.365(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.778
_cell_measurement_theta_min      17.609
_cell_volume                     5873.0(12)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1987)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS, 1997)'
_computing_publication_material  'SHELXTL (Bruker AXS, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'θ/2θ 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10843
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        5.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.438
_exptl_absorpt_correction_T_max  0.2713
_exptl_absorpt_correction_T_min  0.2201
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ψ scans (North, et al., 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       Block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10423
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0452P)²+1.4392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                6935
_reflns_number_total             10423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0012662B_11.cif
_cod_data_source_block           15
_cod_database_code               4327577
loop_
_symmetry_equiv_pos_as_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'
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
Ir Ir 0.367473(12) 0.787200(9) 0.193502(10) 0.03363(7) Uani 1 1 d .
P1 P 0.36868(9) 0.85304(6) 0.09233(7) 0.0385(3) Uani 1 1 d .
P2 P 0.40040(9) 0.73089(6) 0.09229(7) 0.0371(3) Uani 1 1 d .
P3 P 0.35484(8) 0.71823(7) 0.28880(7) 0.0372(3) Uani 1 1 d .
P4 P 0.33988(9) 0.84381(6) 0.29697(7) 0.0390(3) Uani 1 1 d .
C1 C 0.4614(3) 0.9078(2) 0.0939(3) 0.0424(12) Uani 1 1 d .
C2 C 0.5109(4) 0.9089(3) 0.0367(3) 0.0503(14) Uani 1 1 d .
H2 H 0.4966 0.8816 -0.0029 0.055 Uiso 1 1 calc R
C3 C 0.5812(4) 0.9499(3) 0.0376(4) 0.0629(17) Uani 1 1 d .
H3 H 0.6135 0.9503 -0.0014 0.069 Uiso 1 1 calc R
C4 C 0.6037(4) 0.9898(3) 0.0955(4) 0.0669(18) Uani 1 1 d .
H4 H 0.6506 1.0179 0.0958 0.074 Uiso 1 1 calc R
C5 C 0.5560(5) 0.9881(3) 0.1534(4) 0.079(2) Uani 1 1 d .
H5 H 0.5712 1.0150 0.1933 0.086 Uiso 1 1 calc R
C6 C 0.4873(4) 0.9476(3) 0.1528(3) 0.0641(17) Uani 1 1 d .
H6 H 0.4569 0.9465 0.1930 0.071 Uiso 1 1 calc R
C7 C 0.2684(4) 0.9005(3) 0.0724(3) 0.0462(13) Uani 1 1 d .
C8 C 0.2665(5) 0.9639(3) 0.0841(3) 0.0624(16) Uani 1 1 d .
H8 H 0.3195 0.9861 0.0959 0.069 Uiso 1 1 calc R
C9 C 0.1838(6) 0.9955(4) 0.0783(4) 0.091(2) Uani 1 1 d .
H9 H 0.1823 1.0383 0.0880 0.100 Uiso 1 1 calc R
C10 C 0.1069(5) 0.9633(5) 0.0585(4) 0.092(3) Uani 1 1 d .
H10 H 0.0529 0.9845 0.0551 0.102 Uiso 1 1 calc R
C11 C 0.1064(5) 0.9003(4) 0.0432(4) 0.086(2) Uani 1 1 d .
H11 H 0.0532 0.8790 0.0280 0.094 Uiso 1 1 calc R
C12 C 0.1874(4) 0.8694(3) 0.0512(3) 0.0634(16) Uani 1 1 d .
H12 H 0.1880 0.8266 0.0422 0.070 Uiso 1 1 calc R
C13 C 0.5173(3) 0.7069(3) 0.1002(3) 0.0455(12) Uani 1 1 d .
C14 C 0.5728(4) 0.7352(3) 0.0560(3) 0.0510(14) Uani 1 1 d .
H14 H 0.5492 0.7635 0.0196 0.056 Uiso 1 1 calc R
C15 C 0.6620(4) 0.7214(3) 0.0663(4) 0.0683(19) Uani 1 1 d .
H15 H 0.6982 0.7402 0.0362 0.075 Uiso 1 1 calc R
C16 C 0.6987(4) 0.6808(4) 0.1196(4) 0.074(2) Uani 1 1 d .
H16 H 0.7595 0.6720 0.1259 0.082 Uiso 1 1 calc R
C17 C 0.6454(4) 0.6527(3) 0.1642(4) 0.076(2) Uani 1 1 d .
H17 H 0.6701 0.6250 0.2009 0.083 Uiso 1 1 calc R
C18 C 0.5539(4) 0.6659(3) 0.1544(3) 0.0586(16) Uani 1 1 d .
H18 H 0.5179 0.6468 0.1845 0.064 Uiso 1 1 calc R
C19 C 0.3370(4) 0.6592(2) 0.0660(3) 0.0445(13) Uani 1 1 d .
C20 C 0.2458(4) 0.6618(3) 0.0619(3) 0.0532(14) Uani 1 1 d .
H20 H 0.2185 0.6994 0.0710 0.059 Uiso 1 1 calc R
C21 C 0.1947(5) 0.6087(3) 0.0441(4) 0.074(2) Uani 1 1 d .
H21 H 0.1330 0.6109 0.0402 0.081 Uiso 1 1 calc R
C22 C 0.2345(6) 0.5529(4) 0.0321(5) 0.093(3) Uani 1 1 d .
H22 H 0.1999 0.5171 0.0215 0.102 Uiso 1 1 calc R
C23 C 0.3248(6) 0.5497(3) 0.0357(5) 0.096(3) Uani 1 1 d .
H23 H 0.3517 0.5119 0.0267 0.105 Uiso 1 1 calc R
C24 C 0.3768(4) 0.6033(3) 0.0529(4) 0.0712(19) Uani 1 1 d .
H24 H 0.4384 0.6012 0.0555 0.078 Uiso 1 1 calc R
C25 C 0.3746(3) 0.7922(2) 0.0291(3) 0.0408(11) Uani 1 1 d .
C26 C 0.3667(3) 0.7925(2) -0.0493(3) 0.0403(11) Uani 1 1 d .
C27 C 0.3883(4) 0.7411(3) -0.0882(3) 0.0494(13) Uani 1 1 d .
H27 H 0.4073 0.7045 -0.0629 0.054 Uiso 1 1 calc R
C28 C 0.3823(4) 0.7426(3) -0.1624(3) 0.0600(16) Uani 1 1 d .
H28 H 0.3980 0.7077 -0.1878 0.066 Uiso 1 1 calc R
C29 C 0.3525(4) 0.7966(4) -0.2003(3) 0.0683(19) Uani 1 1 d .
H29 H 0.3474 0.7986 -0.2514 0.075 Uiso 1 1 calc R
C30 C 0.3309(4) 0.8469(3) -0.1604(3) 0.0634(17) Uani 1 1 d .
H30 H 0.3108 0.8833 -0.1856 0.070 Uiso 1 1 calc R
N1 N 0.3372(3) 0.8463(2) -0.0863(3) 0.0592(13) Uani 1 1 d .
C31 C 0.2485(3) 0.6987(2) 0.3155(3) 0.0380(12) Uani 1 1 d .
C32 C 0.1701(4) 0.6998(2) 0.2652(3) 0.0466(14) Uani 1 1 d .
H32 H 0.1714 0.7119 0.2168 0.051 Uiso 1 1 calc R
C33 C 0.0914(4) 0.6835(3) 0.2863(3) 0.0577(15) Uani 1 1 d .
H33 H 0.0392 0.6842 0.2521 0.063 Uiso 1 1 calc R
C34 C 0.0885(4) 0.6657(3) 0.3582(3) 0.0621(17) Uani 1 1 d .
H34 H 0.0345 0.6547 0.3725 0.068 Uiso 1 1 calc R
C35 C 0.1653(4) 0.6644(3) 0.4080(3) 0.0602(16) Uani 1 1 d .
H35 H 0.1632 0.6525 0.4564 0.066 Uiso 1 1 calc R
C36 C 0.2463(4) 0.6803(3) 0.3876(3) 0.0521(14) Uani 1 1 d .
H36 H 0.2985 0.6788 0.4217 0.057 Uiso 1 1 calc R
C37 C 0.4164(4) 0.6443(3) 0.3002(3) 0.0462(13) Uani 1 1 d .
C38 C 0.4949(4) 0.6345(3) 0.3476(3) 0.0644(17) Uani 1 1 d .
H38 H 0.5180 0.6654 0.3809 0.071 Uiso 1 1 calc R
C39 C 0.5391(5) 0.5777(4) 0.3450(4) 0.085(2) Uani 1 1 d .
H39 H 0.5933 0.5709 0.3753 0.093 Uiso 1 1 calc R
C40 C 0.5021(6) 0.5318(3) 0.2972(4) 0.084(2) Uani 1 1 d .
H40 H 0.5316 0.4936 0.2962 0.092 Uiso 1 1 calc R
C41 C 0.4238(5) 0.5404(3) 0.2516(4) 0.0730(19) Uani 1 1 d .
H41 H 0.3996 0.5086 0.2201 0.080 Uiso 1 1 calc R
C42 C 0.3806(4) 0.5973(3) 0.2528(3) 0.0575(15) Uani 1 1 d .
H42 H 0.3271 0.6040 0.2214 0.063 Uiso 1 1 calc R
C43 C 0.2292(3) 0.8508(2) 0.3211(3) 0.0434(12) Uani 1 1 d .
C44 C 0.2169(4) 0.8606(3) 0.3935(3) 0.0634(16) Uani 1 1 d .
H44 H 0.2652 0.8591 0.4314 0.070 Uiso 1 1 calc R
C45 C 0.1331(5) 0.8723(3) 0.4086(5) 0.082(2) Uani 1 1 d .
H45 H 0.1247 0.8785 0.4571 0.091 Uiso 1 1 calc R
C46 C 0.0616(5) 0.8751(3) 0.3534(6) 0.089(3) Uani 1 1 d .
H46 H 0.0049 0.8825 0.3645 0.098 Uiso 1 1 calc R
C47 C 0.0732(4) 0.8670(3) 0.2820(5) 0.080(2) Uani 1 1 d .
H47 H 0.0247 0.8700 0.2442 0.088 Uiso 1 1 calc R
C48 C 0.1566(4) 0.8544(3) 0.2658(4) 0.0608(16) Uani 1 1 d .
H48 H 0.1641 0.8483 0.2171 0.067 Uiso 1 1 calc R
C49 C 0.3870(4) 0.9203(2) 0.3225(3) 0.0456(13) Uani 1 1 d .
C50 C 0.4597(5) 0.9320(3) 0.3755(4) 0.084(2) Uani 1 1 d .
H50 H 0.4873 0.8992 0.4037 0.093 Uiso 1 1 calc R
C51 C 0.4923(6) 0.9929(5) 0.3869(6) 0.115(3) Uani 1 1 d .
H51 H 0.5412 1.0009 0.4230 0.126 Uiso 1 1 calc R
C52 C 0.4517(6) 1.0410(4) 0.3446(6) 0.098(3) Uani 1 1 d .
H52 H 0.4757 1.0811 0.3499 0.107 Uiso 1 1 calc R
C53 C 0.3772(6) 1.0303(3) 0.2952(5) 0.083(2) Uani 1 1 d .
H53 H 0.3480 1.0636 0.2689 0.091 Uiso 1 1 calc R
C54 C 0.3444(5) 0.9705(3) 0.2838(4) 0.0643(17) Uani 1 1 d .
H54 H 0.2932 0.9635 0.2498 0.071 Uiso 1 1 calc R
C55 C 0.4062(3) 0.7813(3) 0.3528(3) 0.0385(11) Uani 1 1 d .
H55 H 0.409(3) 0.7715(19) 0.400(3) 0.023(12) Uiso 1 1 d .
C56 C 0.4991(3) 0.7891(3) 0.3347(3) 0.0447(12) Uani 1 1 d .
C57 C 0.5759(4) 0.7893(3) 0.3856(3) 0.0564(14) Uani 1 1 d .
H57 H 0.5733 0.7839 0.4355 0.062 Uiso 1 1 calc R
C58 C 0.6566(4) 0.7978(3) 0.3621(4) 0.0697(19) Uani 1 1 d .
H58 H 0.7093 0.7975 0.3957 0.077 Uiso 1 1 calc R
C59 C 0.6581(4) 0.8065(3) 0.2889(4) 0.0679(19) Uani 1 1 d .
H59 H 0.7120 0.8134 0.2722 0.075 Uiso 1 1 calc R
C60 C 0.5803(3) 0.8052(3) 0.2399(3) 0.0481(13) Uani 1 1 d .
H60 H 0.5826 0.8110 0.1900 0.053 Uiso 1 1 calc R
N2 N 0.5012(3) 0.79588(19) 0.2610(2) 0.0400(10) Uani 1 1 d .
H61 H 0.2702 0.7765 0.1611 0.020 Uiso 1 1 d .
B B 0.4571(6) 0.7825(5) 0.5681(4) 0.101(4) Uani 1 1 d D
F1 F 0.4141(7) 0.7421(4) 0.5259(3) 0.257(6) Uani 1 1 d D
F2 F 0.4514(7) 0.8359(3) 0.5309(4) 0.224(4) Uani 1 1 d D
F3 F 0.5411(5) 0.7713(5) 0.5764(6) 0.249(5) Uani 1 1 d D
F4 F 0.4334(4) 0.7887(4) 0.6314(3) 0.216(5) Uani 1 1 d D
O1S O -0.1605(5) 0.9037(4) 0.2255(4) 0.122(2) Uani 1 1 d D
C1S C -0.1880(9) 0.8758(8) 0.1557(8) 0.200(8) Uani 1 1 d D
H1S1 H -0.1746 0.8314 0.1602 0.220 Uiso 1 1 calc R
H1S2 H -0.2524 0.8797 0.1442 0.220 Uiso 1 1 calc R
C2S C -0.2069(8) 0.9500(6) 0.2609(10) 0.231(11) Uani 1 1 d D
H2S1 H -0.2065 0.9878 0.2317 0.255 Uiso 1 1 calc R
H2S2 H -0.2685 0.9362 0.2550 0.255 Uiso 1 1 calc R
C3S C -0.1841(15) 0.9689(9) 0.3360(9) 0.279(13) Uani 1 1 d D
H3S1 H -0.2248 1.0008 0.3467 0.334 Uiso 1 1 calc R
H3S2 H -0.1244 0.9851 0.3442 0.334 Uiso 1 1 calc R
H3S3 H -0.1879 0.9334 0.3676 0.334 Uiso 1 1 calc R
C4S C -0.1526(8) 0.8982(8) 0.0963(9) 0.230(9) Uani 1 1 d D
H4S1 H -0.1748 0.8739 0.0534 0.276 Uiso 1 1 calc R
H4S2 H -0.0887 0.8951 0.1064 0.276 Uiso 1 1 calc R
H4S3 H -0.1695 0.9413 0.0878 0.276 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
H61 Ir N2 169 y
H61 Ir P3 90.5 y
N2 Ir P3 78.92(11) y
H61 Ir P1 84.7 y
N2 Ir P1 105.92(11) y
P3 Ir P1 175.07(5) y
H61 Ir P2 85.9 y
N2 Ir P2 101.33(11) y
P3 Ir P2 109.19(5) y
P1 Ir P2 69.24(5) y
H61 Ir P4 96.2 y
N2 Ir P4 76.60(11) y
P3 Ir P4 70.62(5) y
P1 Ir P4 111.14(5) y
P2 Ir P4 177.94(5) y
C25 P1 C7 114.1(3) ?
C25 P1 C1 111.3(2) ?
C7 P1 C1 105.5(3) ?
C25 P1 Ir 95.14(17) ?
C7 P1 Ir 112.59(17) ?
C1 P1 Ir 118.41(17) ?
C25 P1 P2 40.85(17) ?
C7 P1 P2 133.9(2) ?
C1 P1 P2 119.28(17) ?
Ir P1 P2 55.40(4) ?
C25 P2 C13 112.0(3) ?
C25 P2 C19 113.4(2) ?
C13 P2 C19 104.5(3) ?
C25 P2 Ir 95.15(18) ?
C13 P2 Ir 114.07(17) ?
C19 P2 Ir 118.04(17) ?
C25 P2 P1 40.90(17) ?
C13 P2 P1 116.69(18) ?
C19 P2 P1 137.18(18) ?
Ir P2 P1 55.36(4) ?
C31 P3 C37 103.4(2) ?
C31 P3 C55 107.3(2) ?
C37 P3 C55 113.1(2) ?
C31 P3 Ir 122.35(16) ?
C37 P3 Ir 122.19(17) ?
C55 P3 Ir 86.68(16) ?
C31 P3 P4 97.34(16) ?
C37 P3 P4 153.80(19) ?
C55 P3 P4 44.09(16) ?
Ir P3 P4 55.16(4) ?
C43 P4 C49 101.9(2) ?
C43 P4 C55 111.4(2) ?
C49 P4 C55 110.0(2) ?
C43 P4 Ir 122.17(18) ?
C49 P4 Ir 124.01(17) ?
C55 P4 Ir 85.85(16) ?
C43 P4 P3 100.70(17) ?
C49 P4 P3 151.11(19) ?
C55 P4 P3 44.03(16) ?
Ir P4 P3 54.22(4) ?
C6 C1 C2 117.5(5) ?
C6 C1 P1 121.9(4) ?
C2 C1 P1 120.6(4) ?
C3 C2 C1 120.9(5) ?
C4 C3 C2 120.3(6) ?
C3 C4 C5 119.2(6) ?
C6 C5 C4 120.6(6) ?
C5 C6 C1 121.4(6) ?
C8 C7 C12 118.1(6) ?
C8 C7 P1 123.8(5) ?
C12 C7 P1 117.8(4) ?
C7 C8 C9 120.0(7) ?
C10 C9 C8 119.6(8) ?
C9 C10 C11 121.9(7) ?
C10 C11 C12 117.9(8) ?
C11 C12 C7 122.3(7) ?
C18 C13 C14 118.9(5) ?
C18 C13 P2 120.8(4) ?
C14 C13 P2 120.0(4) ?
C15 C14 C13 120.1(6) ?
C16 C15 C14 121.4(6) ?
C15 C16 C17 119.5(6) ?
C16 C17 C18 120.1(6) ?
C13 C18 C17 120.0(6) ?
C24 C19 C20 119.5(5) ?
C24 C19 P2 122.9(4) ?
C20 C19 P2 117.6(4) ?
C19 C20 C21 120.1(6) ?
C22 C21 C20 120.4(7) ?
C23 C22 C21 120.2(7) ?
C22 C23 C24 119.8(7) ?
C19 C24 C23 120.1(6) ?
C26 C25 P2 130.3(4) y
C26 C25 P1 131.4(4) y
P2 C25 P1 98.3(3) y
N1 C26 C27 119.6(5) ?
N1 C26 C25 118.2(5) ?
C27 C26 C25 122.2(5) ?
C28 C27 C26 121.3(6) ?
C27 C28 C29 119.5(6) ?
C30 C29 C28 118.0(5) ?
N1 C30 C29 123.2(6) ?
C30 N1 C26 118.3(5) ?
C36 C31 C32 119.5(5) ?
C36 C31 P3 118.8(4) ?
C32 C31 P3 121.7(4) ?
C33 C32 C31 120.5(5) ?
C32 C33 C34 120.3(6) ?
C35 C34 C33 119.6(5) ?
C34 C35 C36 121.0(5) ?
C35 C36 C31 119.0(5) ?
C38 C37 C42 120.1(6) ?
C38 C37 P3 125.5(5) ?
C42 C37 P3 114.3(4) ?
C37 C38 C39 119.1(7) ?
C40 C39 C38 119.5(7) ?
C41 C40 C39 121.8(7) ?
C40 C41 C42 118.9(7) ?
C41 C42 C37 120.4(6) ?
C48 C43 C44 118.9(5) ?
C48 C43 P4 119.4(4) ?
C44 C43 P4 121.2(4) ?
C45 C44 C43 119.5(6) ?
C46 C45 C44 120.9(7) ?
C47 C46 C45 120.1(7) ?
C46 C47 C48 119.8(7) ?
C47 C48 C43 120.7(6) ?
C50 C49 C54 118.6(6) ?
C50 C49 P4 126.0(5) ?
C54 C49 P4 115.4(5) ?
C49 C50 C51 120.2(8) ?
C52 C51 C50 119.6(8) ?
C53 C52 C51 120.5(8) ?
C52 C53 C54 120.1(8) ?
C53 C54 C49 120.7(7) ?
H55 C55 C56 110(3) ?
H55 C55 P3 113(3) ?
C56 C55 P3 104.6(3) ?
H55 C55 P4 130(3) ?
C56 C55 P4 104.0(4) ?
P3 C55 P4 91.9(2) ?
N2 C56 C57 121.6(5) ?
N2 C56 C55 113.5(4) ?
C57 C56 C55 124.9(5) ?
C58 C57 C56 119.3(5) ?
C59 C58 C57 118.9(6) ?
C58 C59 C60 119.9(6) ?
N2 C60 C59 122.4(5) ?
C60 N2 C56 117.8(4) ?
C60 N2 Ir 129.6(4) ?
C56 N2 Ir 112.6(3) ?
F1 B F4 115.8(8) ?
F1 B F3 110.7(10) ?
F4 B F3 109.3(8) ?
F1 B F2 106.4(7) ?
F4 B F2 112.0(9) ?
F3 B F2 101.8(8) ?
C1S O1S C2S 127.3(11) ?
C4S C1S O1S 118.4(13) ?
C3S C2S O1S 125.0(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir H61 1.52 y
Ir N2 2.213(4) y
Ir P3 2.3172(13) y
Ir P1 2.3313(13) y
Ir P2 2.3325(13) y
Ir P4 2.3443(13) y
P1 C25 1.753(5) y
P1 C7 1.817(5) y
P1 C1 1.826(5) y
P2 C25 1.751(5) y
P2 C13 1.830(5) y
P2 C19 1.831(5) y
P3 C31 1.809(5) y
P3 C37 1.828(5) y
P3 C55 1.874(5) y
P4 C43 1.810(5) y
P4 C49 1.812(5) y
P4 C55 1.876(5) y
C1 C6 1.383(8) ?
C1 C2 1.386(7) ?
C2 C3 1.378(8) ?
C3 C4 1.362(9) ?
C4 C5 1.379(9) ?
C5 C6 1.354(8) ?
C7 C8 1.370(8) ?
C7 C12 1.396(8) ?
C8 C9 1.414(9) ?
C9 C10 1.355(11) ?
C10 C11 1.373(11) ?
C11 C12 1.382(9) ?
C13 C18 1.374(8) ?
C13 C14 1.397(7) ?
C14 C15 1.370(8) ?
C15 C16 1.359(9) ?
C16 C17 1.378(9) ?
C17 C18 1.401(8) ?
C19 C24 1.375(8) ?
C19 C20 1.375(7) ?
C20 C21 1.383(8) ?
C21 C22 1.367(10) ?
C22 C23 1.365(10) ?
C23 C24 1.397(9) ?
C25 C26 1.426(7) y
C26 N1 1.373(7) ?
C26 C27 1.376(7) ?
C27 C28 1.352(8) ?
C28 C29 1.383(9) ?
C29 C30 1.369(9) ?
C30 N1 1.349(7) ?
C31 C36 1.386(7) ?
C31 C32 1.387(7) ?
C32 C33 1.358(8) ?
C33 C34 1.381(8) ?
C34 C35 1.364(8) ?
C35 C36 1.384(7) ?
C37 C38 1.376(8) ?
C37 C42 1.383(8) ?
C38 C39 1.388(9) ?
C39 C40 1.376(10) ?
C40 C41 1.354(10) ?
C41 C42 1.380(8) ?
C43 C48 1.378(8) ?
C43 C44 1.387(7) ?
C44 C45 1.367(9) ?
C45 C46 1.364(10) ?
C46 C47 1.361(11) ?
C47 C48 1.371(9) ?
C49 C50 1.375(8) ?
C49 C54 1.387(8) ?
C50 C51 1.394(11) ?
C51 C52 1.372(12) ?
C52 C53 1.354(11) ?
C53 C54 1.375(9) ?
C55 H55 0.88(4) ?
C55 C56 1.508(7) y
C56 N2 1.366(6) ?
C56 C57 1.375(7) ?
C57 C58 1.373(8) ?
C58 C59 1.362(9) ?
C59 C60 1.368(8) ?
C60 N2 1.334(6) ?
B F1 1.269(9) ?
B F4 1.277(8) ?
B F3 1.282(10) ?
B F2 1.325(10) ?
O1S C1S 1.416(13) ?
O1S C2S 1.428(13) ?
C1S C4S 1.375(15) ?
C2S C3S 1.426(18) ?
