#------------------------------------------------------------------------------
#$Date: 2016-05-04 19:14:35 +0300 (Wed, 04 May 2016) $
#$Revision: 182516 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/64/4086421.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_4086421
loop_
_publ_author_name
'Betoré, M. Pilar'
'Casado, Miguel A.'
'García-Orduña, Pilar'
'Lahoz, Fernando J.'
'Polo, Víctor'
'Oro, Luis A.'
_publ_section_title
;
 Oxidative Addition of the N--H Bond of Ammonia to Iridium Bis(phosphane)
 Complexes: A Combined Experimental and Theoretical Study
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              720
_journal_paper_doi               10.1021/acs.organomet.5b01014
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C54 H64 Ir2 N4 P4, 2(B F4), 4(C H2 Cl2)'
_chemical_formula_sum            'C58 H72 B2 Cl8 F8 Ir2 N4 P4'
_chemical_formula_weight         1790.69
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                102.5980(10)
_cell_angle_beta                 105.2290(10)
_cell_angle_gamma                105.1410(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1147(6)
_cell_length_b                   12.9222(7)
_cell_length_c                   14.0055(7)
_cell_measurement_reflns_used    7528
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.816
_cell_measurement_theta_min      2.586
_cell_volume                     1782.56(16)
_computing_cell_refinement
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEX DUO CCD system'
_diffrn_measurement_method       'narrow ω frames'
_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  0.0327
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.509
_diffrn_reflns_theta_min         1.584
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.178
_exptl_absorpt_correction_T_max  0.7249
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.499
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8939
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²+0.7778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7752
_reflns_number_total             8939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b01014_si_001.cif
_cod_data_source_block           cmpnd_3
_cod_depositor_comments
'Adding full bibliography for 4086420--4086422.cif.'
_cod_database_code               4086421
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.00790(2) 0.48738(2) 0.38094(2) 0.02456(6) Uani 1 1 d D . . . .
P1 P -0.05569(12) 0.34176(10) 0.23298(8) 0.0281(2) Uani 1 1 d . . . . .
P2 P 0.08887(12) 0.61263(10) 0.30299(9) 0.0276(2) Uani 1 1 d . . . . .
N1 N -0.0633(5) 0.3890(3) 0.4720(3) 0.0308(8) Uani 1 1 d . . . . .
N2 N 0.1977(4) 0.4610(4) 0.4495(4) 0.0364(9) Uani 1 1 d . . . . .
C1 C -0.0767(5) 0.2023(4) 0.2524(3) 0.0353(10) Uani 1 1 d . . . . .
C2 C 0.0299(6) 0.1652(5) 0.2781(5) 0.0537(14) Uani 1 1 d . . . . .
H2 H 0.1157 0.2117 0.2856 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0117(9) 0.0589(6) 0.2932(6) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.0859 0.0347 0.3119 0.088 Uiso 1 1 calc R U . . .
C4 C -0.1113(8) -0.0103(5) 0.2812(5) 0.0625(18) Uani 1 1 d . . . . .
H4 H -0.1233 -0.0827 0.2900 0.075 Uiso 1 1 calc R U . . .
C5 C -0.2156(8) 0.0259(6) 0.2567(6) 0.0685(19) Uani 1 1 d . . . . .
H5 H -0.3011 -0.0218 0.2485 0.082 Uiso 1 1 calc R U . . .
C6 C -0.2003(7) 0.1310(5) 0.2432(5) 0.0565(15) Uani 1 1 d . . . . .
H6 H -0.2751 0.1549 0.2276 0.068 Uiso 1 1 calc R U . . .
C7 C -0.2132(5) 0.3146(4) 0.1315(3) 0.0312(9) Uani 1 1 d . . . . .
C8 C -0.3209(5) 0.3286(4) 0.1601(4) 0.0377(11) Uani 1 1 d . . . . .
H8 H -0.3102 0.3549 0.2317 0.045 Uiso 1 1 calc R U . . .
C9 C -0.4430(5) 0.3045(5) 0.0855(4) 0.0500(14) Uani 1 1 d . . . . .
H9 H -0.5156 0.3135 0.1060 0.060 Uiso 1 1 calc R U . . .
C10 C -0.4589(6) 0.2669(6) -0.0199(4) 0.0569(16) Uani 1 1 d . . . . .
H10 H -0.5421 0.2512 -0.0713 0.068 Uiso 1 1 calc R U . . .
C11 C -0.3538(6) 0.2526(6) -0.0493(4) 0.0594(17) Uani 1 1 d . . . . .
H11 H -0.3652 0.2267 -0.1211 0.071 Uiso 1 1 calc R U . . .
C12 C -0.2307(5) 0.2759(5) 0.0253(4) 0.0435(12) Uani 1 1 d . . . . .
H12 H -0.1589 0.2655 0.0042 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0666(5) 0.3524(4) 0.1656(3) 0.0317(9) Uani 1 1 d . . . . .
H13A H 0.1492 0.3496 0.2120 0.038 Uiso 1 1 calc R U . . .
H13B H 0.0323 0.2856 0.1030 0.038 Uiso 1 1 calc R U . . .
C13B C 0.1008(5) 0.4591(4) 0.1320(4) 0.0374(11) Uani 1 1 d . . . . .
H13C H 0.1501 0.4488 0.0832 0.045 Uiso 1 1 calc R U . . .
H13D H 0.0172 0.4679 0.0939 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1832(5) 0.5673(4) 0.2219(4) 0.0352(10) Uani 1 1 d . . . . .
H14A H 0.2168 0.6282 0.1933 0.042 Uiso 1 1 calc R U . . .
H14B H 0.2606 0.5553 0.2660 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2076(5) 0.7454(4) 0.3983(4) 0.0327(10) Uani 1 1 d . . . . .
C16 C 0.1708(6) 0.8407(4) 0.4235(4) 0.0415(11) Uani 1 1 d . . . . .
H16 H 0.0842 0.8386 0.3881 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2603(7) 0.9380(5) 0.5002(4) 0.0554(15) Uani 1 1 d . . . . .
H17 H 0.2357 1.0032 0.5154 0.066 Uiso 1 1 calc R U . . .
C18 C 0.3842(6) 0.9410(5) 0.5543(5) 0.0572(15) Uani 1 1 d . . . . .
H18 H 0.4443 1.0076 0.6076 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4213(6) 0.8476(5) 0.5312(5) 0.0556(15) Uani 1 1 d . . . . .
H19 H 0.5073 0.8500 0.5685 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3335(5) 0.7500(4) 0.4537(4) 0.0435(12) Uani 1 1 d . . . . .
H20 H 0.3598 0.6858 0.4384 0.052 Uiso 1 1 calc R U . . .
C21 C -0.0240(5) 0.6576(4) 0.2127(3) 0.0320(10) Uani 1 1 d . . . . .
C22 C -0.1602(5) 0.6065(4) 0.1788(4) 0.0369(10) Uani 1 1 d . . . . .
H22 H -0.1977 0.5508 0.2070 0.044 Uiso 1 1 calc R U . . .
C23 C -0.2434(5) 0.6361(5) 0.1034(4) 0.0467(13) Uani 1 1 d . . . . .
H23 H -0.3364 0.5982 0.0784 0.056 Uiso 1 1 calc R U . . .
C24 C -0.1899(6) 0.7205(5) 0.0655(4) 0.0461(13) Uani 1 1 d . . . . .
H24 H -0.2463 0.7412 0.0150 0.055 Uiso 1 1 calc R U . . .
C25 C -0.0545(6) 0.7750(4) 0.1009(4) 0.0422(12) Uani 1 1 d . . . . .
H25 H -0.0180 0.8343 0.0761 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0285(5) 0.7428(4) 0.1732(4) 0.0380(11) Uani 1 1 d . . . . .
H26 H 0.1217 0.7791 0.1959 0.046 Uiso 1 1 calc R U . . .
B1 B 0.4369(7) 0.3745(6) 0.3359(5) 0.0523(16) Uani 1 1 d . . . . .
F1A F 0.5661(7) 0.3739(9) 0.3628(6) 0.054(2) Uiso 0.57(2) 1 d . . P A 1
F4A F 0.3655(8) 0.2965(11) 0.2369(6) 0.071(3) Uiso 0.57(2) 1 d . . P A 1
F1B F 0.5740(9) 0.4059(11) 0.3518(7) 0.047(3) Uiso 0.43(2) 1 d . . P A 4
F4B F 0.3744(9) 0.3466(12) 0.2279(7) 0.056(3) Uiso 0.43(2) 1 d . . P A 4
F2 F 0.3817(5) 0.3138(4) 0.3928(4) 0.0928(14) Uani 1 1 d . . . . .
F3 F 0.4203(4) 0.4783(3) 0.3605(4) 0.0805(12) Uani 1 1 d . . . . .
C51 C 0.3475(8) 0.3153(8) 0.6234(7) 0.089(3) Uani 1 1 d . . . . .
H51A H 0.3543 0.3918 0.6616 0.107 Uiso 1 1 calc R U . . .
H51B H 0.3884 0.3221 0.5692 0.107 Uiso 1 1 calc R U . . .
Cl1 Cl 0.18179(17) 0.23332(14) 0.56386(14) 0.0666(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4356(2) 0.2604(2) 0.70940(16) 0.0928(7) Uani 1 1 d . . . . .
C52A C 0.3529(18) 0.0501(15) 0.1236(13) 0.129(6) Uiso 0.683(5) 1 d . . P B 3
H52A H 0.4078 0.0166 0.0902 0.155 Uiso 0.683(5) 1 calc R U P B 3
H52B H 0.3990 0.1325 0.1544 0.155 Uiso 0.683(5) 1 calc R U P B 3
Cl3A Cl 0.3214(5) -0.0095(4) 0.2154(4) 0.1018(7) Uiso 0.683(5) 1 d . U P B 3
Cl4A Cl 0.1718(5) 0.0152(3) 0.0208(3) 0.1018(7) Uiso 0.683(5) 1 d . U P B 3
C52B C 0.266(5) 0.082(3) 0.135(3) 0.146(14) Uiso 0.317(5) 1 d . . P B 4
H52C H 0.1871 0.1047 0.1351 0.175 Uiso 0.317(5) 1 calc R U P B 4
H52D H 0.3439 0.1522 0.1640 0.175 Uiso 0.317(5) 1 calc R U P B 4
Cl3B Cl 0.2843(10) 0.0010(9) 0.2229(8) 0.1018(7) Uiso 0.317(5) 1 d . U P B 4
Cl4B Cl 0.2499(10) 0.0242(7) 0.0156(7) 0.1018(7) Uiso 0.317(5) 1 d . U P B 4
H1A H -0.034(6) 0.341(5) 0.470(4) 0.042(16) Uiso 1 1 d . . . . .
H1B H -0.158(7) 0.354(5) 0.446(5) 0.065(19) Uiso 1 1 d . . . . .
H2A H 0.243(7) 0.500(6) 0.516(6) 0.08(2) Uiso 1 1 d . . . . .
H2B H 0.183(7) 0.384(6) 0.457(5) 0.08(2) Uiso 1 1 d . . . . .
H2C H 0.263(7) 0.465(6) 0.425(5) 0.07(2) Uiso 1 1 d . . . . .
H1 H -0.135(3) 0.505(5) 0.357(4) 0.061(17) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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'
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'
P P 0.1023 0.0942 '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
N1 Ir1 N1 77.48(17) 2_566
N1 Ir1 N2 84.82(17) 2_566
N1 Ir1 N2 84.27(18) .
N1 Ir1 P2 94.75(11) 2_566
N1 Ir1 P2 172.14(10) .
N2 Ir1 P2 96.33(13) .
N1 Ir1 P1 173.95(11) 2_566
N1 Ir1 P1 96.60(11) .
N2 Ir1 P1 93.40(12) .
P2 Ir1 P1 91.20(4) .
N1 Ir1 H1 86(2) 2_566
N1 Ir1 H1 84(2) .
N2 Ir1 H1 166(2) .
P2 Ir1 H1 94(2) .
P1 Ir1 H1 95(2) .
C7 P1 C13 104.7(2) .
C7 P1 C1 101.8(2) .
C13 P1 C1 102.0(2) .
C7 P1 Ir1 118.02(14) .
C13 P1 Ir1 113.52(15) .
C1 P1 Ir1 114.90(14) .
C15 P2 C21 103.8(2) .
C15 P2 C14 103.4(2) .
C21 P2 C14 100.4(2) .
C15 P2 Ir1 111.82(15) .
C21 P2 Ir1 120.39(16) .
C14 P2 Ir1 114.95(16) .
Ir1 N1 Ir1 102.52(17) 2_566
Ir1 N1 H1A 118(4) 2_566
Ir1 N1 H1A 108(4) .
Ir1 N1 H1B 108(4) 2_566
Ir1 N1 H1B 113(4) .
H1A N1 H1B 107(6) .
Ir1 N2 H2A 116(5) .
Ir1 N2 H2B 112(4) .
H2A N2 H2B 98(6) .
Ir1 N2 H2C 128(4) .
H2A N2 H2C 100(6) .
H2B N2 H2C 98(5) .
C2 C1 C6 117.5(5) .
C2 C1 P1 121.2(4) .
C6 C1 P1 121.3(4) .
C1 C2 C3 120.2(6) .
C1 C2 H2 119.9 .
C3 C2 H2 119.9 .
C4 C3 C2 120.9(7) .
C4 C3 H3 119.5 .
C2 C3 H3 119.5 .
C5 C4 C3 119.0(6) .
C5 C4 H4 120.5 .
C3 C4 H4 120.5 .
C4 C5 C6 121.4(7) .
C4 C5 H5 119.3 .
C6 C5 H5 119.3 .
C5 C6 C1 121.0(6) .
C5 C6 H6 119.5 .
C1 C6 H6 119.5 .
C8 C7 C12 118.7(4) .
C8 C7 P1 119.4(3) .
C12 C7 P1 121.8(3) .
C9 C8 C7 121.0(4) .
C9 C8 H8 119.5 .
C7 C8 H8 119.5 .
C8 C9 C10 119.7(5) .
C8 C9 H9 120.1 .
C10 C9 H9 120.1 .
C11 C10 C9 120.0(5) .
C11 C10 H10 120.0 .
C9 C10 H10 120.0 .
C10 C11 C12 120.7(5) .
C10 C11 H11 119.7 .
C12 C11 H11 119.7 .
C11 C12 C7 119.9(5) .
C11 C12 H12 120.1 .
C7 C12 H12 120.1 .
C13B C13 P1 115.2(3) .
C13B C13 H13A 108.5 .
P1 C13 H13A 108.5 .
C13B C13 H13B 108.5 .
P1 C13 H13B 108.5 .
H13A C13 H13B 107.5 .
C14 C13B C13 114.3(4) .
C14 C13B H13C 108.7 .
C13 C13B H13C 108.7 .
C14 C13B H13D 108.7 .
C13 C13B H13D 108.7 .
H13C C13B H13D 107.6 .
C13B C14 P2 113.0(3) .
C13B C14 H14A 109.0 .
P2 C14 H14A 109.0 .
C13B C14 H14B 109.0 .
P2 C14 H14B 109.0 .
H14A C14 H14B 107.8 .
C20 C15 C16 118.5(4) .
C20 C15 P2 120.0(4) .
C16 C15 P2 121.3(4) .
C17 C16 C15 120.1(5) .
C17 C16 H16 119.9 .
C15 C16 H16 119.9 .
C18 C17 C16 120.5(5) .
C18 C17 H17 119.7 .
C16 C17 H17 119.7 .
C17 C18 C19 120.0(5) .
C17 C18 H18 120.0 .
C19 C18 H18 120.0 .
C18 C19 C20 120.1(6) .
C18 C19 H19 119.9 .
C20 C19 H19 119.9 .
C19 C20 C15 120.7(5) .
C19 C20 H20 119.7 .
C15 C20 H20 119.7 .
C22 C21 C26 118.5(4) .
C22 C21 P2 122.0(4) .
C26 C21 P2 119.5(4) .
C21 C22 C23 120.8(5) .
C21 C22 H22 119.6 .
C23 C22 H22 119.6 .
C24 C23 C22 119.9(5) .
C24 C23 H23 120.1 .
C22 C23 H23 120.1 .
C23 C24 C25 120.1(5) .
C23 C24 H24 119.9 .
C25 C24 H24 119.9 .
C24 C25 C26 120.0(5) .
C24 C25 H25 120.0 .
C26 C25 H25 120.0 .
C25 C26 C21 120.7(5) .
C25 C26 H26 119.6 .
C21 C26 H26 119.6 .
F2 B1 F3 107.3(5) .
F2 B1 F1A 103.8(7) .
F3 B1 F1A 117.0(7) .
F2 B1 F4A 98.0(7) .
F3 B1 F4A 120.0(7) .
F1A B1 F4A 107.9(6) .
F2 B1 F4B 120.6(8) .
F3 B1 F4B 95.6(7) .
F2 B1 F1B 121.4(8) .
F3 B1 F1B 101.7(7) .
F4B B1 F1B 105.4(7) .
Cl1 C51 Cl2 113.1(4) .
Cl1 C51 H51A 109.0 .
Cl2 C51 H51A 109.0 .
Cl1 C51 H51B 109.0 .
Cl2 C51 H51B 109.0 .
H51A C51 H51B 107.8 .
Cl3A C52A Cl4A 103.8(9) .
Cl3A C52A H52A 111.0 .
Cl4A C52A H52A 111.0 .
Cl3A C52A H52B 111.0 .
Cl4A C52A H52B 111.0 .
H52A C52A H52B 109.0 .
Cl4B C52B Cl3B 118(2) .
Cl4B C52B H52C 107.9 .
Cl3B C52B H52C 107.9 .
Cl4B C52B H52D 107.9 .
Cl3B C52B H52D 107.9 .
H52C C52B H52D 107.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 2.135(4) 2_566
Ir1 N1 2.140(4) .
Ir1 N2 2.223(4) .
Ir1 P2 2.2688(11) .
Ir1 P1 2.2736(11) .
Ir1 H1 1.620(19) .
P1 C7 1.834(5) .
P1 C13 1.841(4) .
P1 C1 1.845(5) .
P2 C15 1.833(5) .
P2 C21 1.838(5) .
P2 C14 1.841(4) .
N1 Ir1 2.135(4) 2_566
N1 H1A 0.77(6) .
N1 H1B 0.96(7) .
N2 H2A 0.89(7) .
N2 H2B 1.00(7) .
N2 H2C 0.87(7) .
C1 C2 1.383(7) .
C1 C6 1.395(8) .
C2 C3 1.406(8) .
C2 H2 0.9500 .
C3 C4 1.369(10) .
C3 H3 0.9500 .
C4 C5 1.350(10) .
C4 H4 0.9500 .
C5 C6 1.385(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.400(6) .
C7 C12 1.405(6) .
C8 C9 1.386(7) .
C8 H8 0.9500 .
C9 C10 1.398(7) .
C9 H9 0.9500 .
C10 C11 1.378(8) .
C10 H10 0.9500 .
C11 C12 1.397(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C13B 1.540(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13B C14 1.528(6) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.389(7) .
C15 C16 1.400(6) .
C16 C17 1.386(8) .
C16 H16 0.9500 .
C17 C18 1.372(9) .
C17 H17 0.9500 .
C18 C19 1.375(8) .
C18 H18 0.9500 .
C19 C20 1.387(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.384(7) .
C21 C26 1.399(6) .
C22 C23 1.402(7) .
C22 H22 0.9500 .
C23 C24 1.380(8) .
C23 H23 0.9500 .
C24 C25 1.381(8) .
C24 H24 0.9500 .
C25 C26 1.393(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
B1 F2 1.380(8) .
B1 F3 1.384(8) .
B1 F1A 1.388(10) .
B1 F4A 1.400(10) .
B1 F4B 1.408(11) .
B1 F1B 1.412(11) .
C51 Cl1 1.732(8) .
C51 Cl2 1.740(8) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52A Cl3A 1.702(17) .
C52A Cl4A 2.012(18) .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
C52B Cl4B 1.62(4) .
C52B Cl3B 1.78(4) .
C52B H52C 0.9900 .
C52B H52D 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
C7 P1 C1 C2 146.6(4)
C13 P1 C1 C2 38.7(5)
Ir1 P1 C1 C2 -84.6(4)
C7 P1 C1 C6 -34.3(5)
C13 P1 C1 C6 -142.3(4)
Ir1 P1 C1 C6 94.4(4)
C6 C1 C2 C3 0.5(8)
P1 C1 C2 C3 179.6(5)
C1 C2 C3 C4 1.0(10)
C2 C3 C4 C5 -1.4(11)
C3 C4 C5 C6 0.2(11)
C4 C5 C6 C1 1.4(10)
C2 C1 C6 C5 -1.7(9)
P1 C1 C6 C5 179.2(5)
C13 P1 C7 C8 -164.8(4)
C1 P1 C7 C8 89.3(4)
Ir1 P1 C7 C8 -37.5(4)
C13 P1 C7 C12 17.7(5)
C1 P1 C7 C12 -88.2(4)
Ir1 P1 C7 C12 145.1(4)
C12 C7 C8 C9 0.2(8)
P1 C7 C8 C9 -177.4(4)
C7 C8 C9 C10 -0.7(9)
C8 C9 C10 C11 0.8(10)
C9 C10 C11 C12 -0.3(11)
C10 C11 C12 C7 -0.2(10)
C8 C7 C12 C11 0.3(8)
P1 C7 C12 C11 177.8(5)
C7 P1 C13 C13B 71.0(4)
C1 P1 C13 C13B 176.7(3)
Ir1 P1 C13 C13B -59.1(4)
P1 C13 C13B C14 71.3(5)
C13 C13B C14 P2 -70.7(5)
C15 P2 C14 C13B -177.2(3)
C21 P2 C14 C13B -70.2(4)
Ir1 P2 C14 C13B 60.6(4)
C21 P2 C15 C20 -155.3(4)
C14 P2 C15 C20 -50.8(4)
Ir1 P2 C15 C20 73.4(4)
C21 P2 C15 C16 30.3(4)
C14 P2 C15 C16 134.8(4)
Ir1 P2 C15 C16 -100.9(4)
C20 C15 C16 C17 1.9(7)
P2 C15 C16 C17 176.3(4)
C15 C16 C17 C18 -2.1(9)
C16 C17 C18 C19 1.3(10)
C17 C18 C19 C20 -0.3(10)
C18 C19 C20 C15 0.2(9)
C16 C15 C20 C19 -0.9(8)
P2 C15 C20 C19 -175.5(4)
C15 P2 C21 C22 -134.8(4)
C14 P2 C21 C22 118.5(4)
Ir1 P2 C21 C22 -8.8(4)
C15 P2 C21 C26 47.9(4)
C14 P2 C21 C26 -58.8(4)
Ir1 P2 C21 C26 173.9(3)
C26 C21 C22 C23 2.6(7)
P2 C21 C22 C23 -174.7(4)
C21 C22 C23 C24 -2.8(8)
C22 C23 C24 C25 0.7(8)
C23 C24 C25 C26 1.5(8)
C24 C25 C26 C21 -1.7(7)
C22 C21 C26 C25 -0.4(7)
P2 C21 C26 C25 177.0(4)
