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#$Date: 2016-03-21 14:57:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178731 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/42/4084285.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_4084285
loop_
_publ_author_name
'Chen, Jeffrey'
'Campos, Jesús'
'Mercado, Brandon Q.'
'Crabtree, Robert H.'
'Balcells, David'
_publ_contact_author
;
 Dr. Robert H. Crabtree           
 The Department of Chemistry 
 Yale University 
 P. O. Box 208107 
 New Haven 
 Connecticut 06520 USA.
;
_publ_section_title
;
 Distortional Effects of Noncovalent Interactions in the Crystal
 Lattice of a Cp*Ir(III) Acylhydroxamic Acid Complex: A Joint
 Experimental--Computational Study
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4417
_journal_paper_doi               10.1021/om500625c
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C17 H20 Ir N O2'
_chemical_formula_weight         462.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5406(3)
_cell_length_b                   13.1399(9)
_cell_length_c                   8.8638(2)
_cell_measurement_reflns_used    26245
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.0
_cell_volume                     1577.07(12)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       ω
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30304
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    8.470
_exptl_absorpt_correction_T_max  0.5886
_exptl_absorpt_correction_T_min  0.2822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.618
_refine_diff_density_min         -2.145
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+10.7207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                2398
_reflns_number_total             2493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500625c_si_002.cif
_cod_data_source_block           3
_cod_database_code               4084285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.282733(17) 0.2500 0.20303(2) 0.02281(7) Uani 1 2 d S . .
C1 C 0.2023(8) 0.1831(8) 0.3885(11) 0.0341(19) Uani 0.50 1 d PDU A -1
C2 C 0.1363(6) 0.2296(9) 0.2883(10) 0.033(3) Uani 0.50 1 d PDU A -1
C3 C 0.1607(8) 0.3412(9) 0.2861(11) 0.040(2) Uani 0.50 1 d PDU A -1
C4 C 0.2447(9) 0.3579(8) 0.3810(13) 0.041(2) Uani 0.50 1 d PDU A -1
C5 C 0.2721(6) 0.261(2) 0.4436(8) 0.031(3) Uani 0.50 1 d PDU A -1
C6 C 0.2007(12) 0.0728(8) 0.4270(16) 0.060(4) Uani 0.50 1 d PD A -1
H6A H 0.1723 0.0343 0.3428 0.090 Uiso 0.50 1 calc PR A -1
H6B H 0.1605 0.0623 0.5176 0.090 Uiso 0.50 1 calc PR A -1
H6C H 0.2682 0.0492 0.4459 0.090 Uiso 0.50 1 calc PR A -1
C7 C 0.0539(7) 0.1821(13) 0.2023(14) 0.059(4) Uani 0.50 1 d PD A -1
H7A H -0.0090 0.1983 0.2513 0.088 Uiso 0.50 1 calc PR A -1
H7B H 0.0629 0.1081 0.1999 0.088 Uiso 0.50 1 calc PR A -1
H7C H 0.0535 0.2086 0.0989 0.088 Uiso 0.50 1 calc PR A -1
C8 C 0.1024(13) 0.4190(15) 0.2026(16) 0.083(6) Uani 0.50 1 d PD A -1
H8A H 0.0828 0.3916 0.1042 0.124 Uiso 0.50 1 calc PR A -1
H8B H 0.1427 0.4802 0.1879 0.124 Uiso 0.50 1 calc PR A -1
H8C H 0.0432 0.4365 0.2607 0.124 Uiso 0.50 1 calc PR A -1
C9 C 0.2966(12) 0.4561(10) 0.4081(19) 0.074(5) Uani 0.50 1 d PD A -1
H9A H 0.3609 0.4429 0.4550 0.111 Uiso 0.50 1 calc PR A -1
H9B H 0.2567 0.4987 0.4753 0.111 Uiso 0.50 1 calc PR A -1
H9C H 0.3064 0.4914 0.3118 0.111 Uiso 0.50 1 calc PR A -1
C10 C 0.3536(8) 0.238(5) 0.5514(10) 0.064(9) Uani 0.50 1 d PD A -1
H10A H 0.4061 0.2892 0.5395 0.097 Uiso 0.50 1 calc PR A -1
H10B H 0.3803 0.1705 0.5309 0.097 Uiso 0.50 1 calc PR A -1
H10C H 0.3282 0.2409 0.6549 0.097 Uiso 0.50 1 calc PR A -1
O1 O 0.3180(5) 0.1373(6) 0.0724(8) 0.0360(16) Uani 0.50 1 d P A -1
N1 N 0.3845(5) 0.1870(5) 0.0716(7) 0.0199(13) Uani 0.50 1 d P A -1
C11 C 0.4232(5) 0.255(4) -0.0258(7) 0.021(2) Uani 0.50 1 d PU A -1
C12 C 0.5050(6) 0.2189(6) -0.1260(8) 0.0220(14) Uani 0.50 1 d PU A -1
C13 C 0.5355(7) 0.1176(8) -0.1266(10) 0.0287(16) Uani 0.50 1 d PU A -1
H13 H 0.5025 0.0693 -0.0650 0.034 Uiso 0.50 1 calc PR A -1
C14 C 0.6139(7) 0.0871(8) -0.2166(11) 0.0330(18) Uani 0.50 1 d PU A -1
H14 H 0.6340 0.0178 -0.2164 0.040 Uiso 0.50 1 calc PR A -1
C15 C 0.6634(7) 0.1569(8) -0.3070(10) 0.0318(18) Uani 0.50 1 d PU A -1
H15 H 0.7169 0.1353 -0.3685 0.038 Uiso 0.50 1 calc PR A -1
C16 C 0.6330(5) 0.2636(17) -0.3075(9) 0.020(4) Uani 0.50 1 d P A -1
H16 H 0.6659 0.3129 -0.3679 0.024 Uiso 0.50 1 calc PR A -1
C17 C 0.5542(6) 0.2898(7) -0.2158(10) 0.0264(17) Uani 0.50 1 d P A -1
H17 H 0.5327 0.3586 -0.2141 0.032 Uiso 0.50 1 calc PR A -1
O2 O 0.3931(6) 0.3451(7) -0.0352(10) 0.049(2) Uani 0.50 1 d P A -1
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'
Ir Ir -1.4442 7.9887 '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
O1 Ir1 O1 99.5(4) 7_565 .
O1 Ir1 N1 78.3(3) 7_565 .
O1 Ir1 N1 32.9(3) . .
O1 Ir1 N1 32.9(3) 7_565 7_565
O1 Ir1 N1 78.3(3) . 7_565
N1 Ir1 N1 49.3(4) . 7_565
O1 Ir1 C2 110.1(4) 7_565 7_565
O1 Ir1 C2 122.3(4) . 7_565
N1 Ir1 C2 154.6(3) . 7_565
N1 Ir1 C2 143.0(3) 7_565 7_565
O1 Ir1 C2 122.3(4) 7_565 .
O1 Ir1 C2 110.1(4) . .
N1 Ir1 C2 143.0(3) . .
N1 Ir1 C2 154.6(3) 7_565 .
C2 Ir1 C2 14.4(6) 7_565 .
O1 Ir1 C5 131.4(8) 7_565 7_565
O1 Ir1 C5 124.1(8) . 7_565
N1 Ir1 C5 127.1(5) . 7_565
N1 Ir1 C5 131.2(5) 7_565 7_565
C2 Ir1 C5 66.1(3) 7_565 7_565
C2 Ir1 C5 65.0(3) . 7_565
O1 Ir1 C5 124.1(8) 7_565 .
O1 Ir1 C5 131.4(8) . .
N1 Ir1 C5 131.2(5) . .
N1 Ir1 C5 127.1(5) 7_565 .
C2 Ir1 C5 65.0(3) 7_565 .
C2 Ir1 C5 66.1(3) . .
C5 Ir1 C5 7.5(16) 7_565 .
O1 Ir1 C1 105.5(3) 7_565 7_565
O1 Ir1 C1 152.8(3) . 7_565
N1 Ir1 C1 165.2(4) . 7_565
N1 Ir1 C1 128.9(3) 7_565 7_565
C2 Ir1 C1 38.0(4) 7_565 7_565
C2 Ir1 C1 46.7(4) . 7_565
C5 Ir1 C1 40.1(6) 7_565 7_565
C5 Ir1 C1 35.1(6) . 7_565
O1 Ir1 C1 152.8(3) 7_565 .
O1 Ir1 C1 105.5(3) . .
N1 Ir1 C1 128.9(3) . .
N1 Ir1 C1 165.2(4) 7_565 .
C2 Ir1 C1 46.7(4) 7_565 .
C2 Ir1 C1 38.0(4) . .
C5 Ir1 C1 35.1(6) 7_565 .
C5 Ir1 C1 40.1(6) . .
C1 Ir1 C1 48.1(5) 7_565 .
O1 Ir1 C3 88.2(3) 7_565 .
O1 Ir1 C3 144.3(4) . .
N1 Ir1 C3 163.3(3) . .
N1 Ir1 C3 119.8(4) 7_565 .
C2 Ir1 C3 26.5(5) 7_565 .
C2 Ir1 C3 40.8(5) . .
C5 Ir1 C3 69.4(6) 7_565 .
C5 Ir1 C3 64.8(6) . .
C1 Ir1 C3 29.8(4) 7_565 .
C1 Ir1 C3 65.3(4) . .
O1 Ir1 C3 144.3(4) 7_565 7_565
O1 Ir1 C3 88.2(4) . 7_565
N1 Ir1 C3 119.8(4) . 7_565
N1 Ir1 C3 163.3(3) 7_565 7_565
C2 Ir1 C3 40.8(5) 7_565 7_565
C2 Ir1 C3 26.5(5) . 7_565
C5 Ir1 C3 64.8(6) 7_565 7_565
C5 Ir1 C3 69.4(6) . 7_565
C1 Ir1 C3 65.3(4) 7_565 7_565
C1 Ir1 C3 29.8(4) . 7_565
C3 Ir1 C3 67.0(7) . 7_565
C2 C1 C5 108.5(11) . .
C2 C1 C6 124.1(11) . .
C5 C1 C6 127.3(13) . .
C2 C1 Ir1 70.2(5) . .
C5 C1 Ir1 69.3(5) . .
C6 C1 Ir1 125.3(8) . .
C1 C2 C3 107.1(8) . .
C1 C2 C7 128.3(11) . .
C3 C2 C7 124.6(11) . .
C1 C2 Ir1 71.8(5) . .
C3 C2 Ir1 70.7(5) . .
C7 C2 Ir1 124.5(7) . .
C4 C3 C2 108.4(8) . .
C4 C3 C8 127.5(14) . .
C2 C3 C8 124.0(13) . .
C4 C3 Ir1 71.3(5) . .
C2 C3 Ir1 68.5(5) . .
C8 C3 Ir1 127.9(8) . .
C3 C4 C5 107.2(10) . .
C3 C4 C9 127.0(13) . .
C5 C4 C9 125.8(14) . .
C3 C4 Ir1 70.3(6) . .
C5 C4 Ir1 69.0(6) . .
C9 C4 Ir1 124.7(8) . .
C4 C5 C1 108.7(9) . .
C4 C5 C10 128(3) . .
C1 C5 C10 124(3) . .
C4 C5 Ir1 72.0(6) . .
C1 C5 Ir1 70.6(6) . .
C10 C5 Ir1 125.2(7) . .
N1 O1 Ir1 75.8(5) . .
O1 N1 C11 135.1(8) . .
O1 N1 Ir1 71.3(5) . .
C11 N1 Ir1 111.5(15) . .
O2 C11 N1 122.8(13) . .
O2 C11 C12 120(2) . .
N1 C11 C12 117(3) . .
C13 C12 C17 119.6(8) . .
C13 C12 C11 121.8(18) . .
C17 C12 C11 118.5(18) . .
C14 C13 C12 120.4(9) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 120.6(10) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C16 119.9(9) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 117.0(12) . .
C17 C16 H16 121.5 . .
C15 C16 H16 121.5 . .
C16 C17 C12 122.5(12) . .
C16 C17 H17 118.7 . .
C12 C17 H17 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O1 1.939(7) 7_565
Ir1 O1 1.939(7) .
Ir1 N1 1.985(7) .
Ir1 N1 1.985(7) 7_565
Ir1 C2 2.138(8) 7_565
Ir1 C2 2.138(8) .
Ir1 C5 2.142(7) 7_565
Ir1 C5 2.142(7) .
Ir1 C1 2.159(10) 7_565
Ir1 C1 2.159(10) .
Ir1 C3 2.170(9) .
Ir1 C3 2.170(9) 7_565
C1 C2 1.400(14) .
C1 C5 1.47(2) .
C1 C6 1.489(8) .
C2 C3 1.503(18) .
C2 C7 1.489(8) .
C3 C4 1.431(18) .
C3 C8 1.489(8) .
C4 C5 1.44(3) .
C4 C9 1.489(8) .
C5 C10 1.489(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
O1 N1 1.112(9) .
N1 C11 1.35(3) .
C11 O2 1.25(5) .
C11 C12 1.499(19) .
C12 C13 1.393(13) .
C12 C17 1.394(12) .
C13 C14 1.387(13) .
C13 H13 0.9500 .
C14 C15 1.391(14) .
C14 H14 0.9500 .
C15 C16 1.46(2) .
C15 H15 0.9500 .
C16 C17 1.385(12) .
C16 H16 0.9500 .
C17 H17 0.9500 .
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
O1 Ir1 C1 C2 53.8(11) 7_565
O1 Ir1 C1 C2 -102.9(6) .
N1 Ir1 C1 C2 -129.4(6) .
N1 Ir1 C1 C2 153.9(12) 7_565
C2 Ir1 C1 C2 17.1(7) 7_565
C5 Ir1 C1 C2 129.0(14) 7_565
C5 Ir1 C1 C2 119.8(11) .
C1 Ir1 C1 C2 69.7(6) 7_565
C3 Ir1 C1 C2 40.2(7) .
C3 Ir1 C1 C2 -46.3(9) 7_565
O1 Ir1 C1 C5 -65.9(13) 7_565
O1 Ir1 C1 C5 137.3(10) .
N1 Ir1 C1 C5 110.8(10) .
N1 Ir1 C1 C5 34.2(18) 7_565
C2 Ir1 C1 C5 -102.6(11) 7_565
C2 Ir1 C1 C5 -119.8(11) .
C5 Ir1 C1 C5 9(2) 7_565
C1 Ir1 C1 C5 -50.1(10) 7_565
C3 Ir1 C1 C5 -79.6(10) .
C3 Ir1 C1 C5 -166.1(14) 7_565
O1 Ir1 C1 C6 172.2(10) 7_565
O1 Ir1 C1 C6 15.5(12) .
N1 Ir1 C1 C6 -11.0(13) .
N1 Ir1 C1 C6 -87.7(17) 7_565
C2 Ir1 C1 C6 135.5(13) 7_565
C2 Ir1 C1 C6 118.4(14) .
C5 Ir1 C1 C6 -112.6(17) 7_565
C5 Ir1 C1 C6 -121.8(16) .
C1 Ir1 C1 C6 -171.9(11) 7_565
C3 Ir1 C1 C6 158.6(13) .
C3 Ir1 C1 C6 72.1(13) 7_565
C5 C1 C2 C3 -3.4(11) .
C6 C1 C2 C3 177.8(10) .
Ir1 C1 C2 C3 -62.3(6) .
C5 C1 C2 C7 178.9(9) .
C6 C1 C2 C7 0.1(16) .
Ir1 C1 C2 C7 120.0(10) .
C5 C1 C2 Ir1 58.9(7) .
C6 C1 C2 Ir1 -119.9(10) .
O1 Ir1 C2 C1 -154.1(6) 7_565
O1 Ir1 C2 C1 89.7(6) .
N1 Ir1 C2 C1 89.7(7) .
N1 Ir1 C2 C1 -164.9(7) 7_565
C2 Ir1 C2 C1 -120.3(6) 7_565
C5 Ir1 C2 C1 -29.5(10) 7_565
C5 Ir1 C2 C1 -37.7(10) .
C1 Ir1 C2 C1 -73.4(9) 7_565
C3 Ir1 C2 C1 -116.3(8) .
C3 Ir1 C2 C1 53.8(9) 7_565
O1 Ir1 C2 C3 -37.8(6) 7_565
O1 Ir1 C2 C3 -154.0(5) .
N1 Ir1 C2 C3 -154.0(6) .
N1 Ir1 C2 C3 -48.6(10) 7_565
C2 Ir1 C2 C3 -4.0(5) 7_565
C5 Ir1 C2 C3 86.8(10) 7_565
C5 Ir1 C2 C3 78.6(10) .
C1 Ir1 C2 C3 42.9(6) 7_565
C1 Ir1 C2 C3 116.3(8) .
C3 Ir1 C2 C3 170.1(13) 7_565
O1 Ir1 C2 C7 81.4(12) 7_565
O1 Ir1 C2 C7 -34.7(12) .
N1 Ir1 C2 C7 -34.7(14) .
N1 Ir1 C2 C7 70.7(15) 7_565
C2 Ir1 C2 C7 115.2(11) 7_565
C5 Ir1 C2 C7 -154.0(15) 7_565
C5 Ir1 C2 C7 -162.2(15) .
C1 Ir1 C2 C7 162.2(13) 7_565
C1 Ir1 C2 C7 -124.5(13) .
C3 Ir1 C2 C7 119.3(13) .
C3 Ir1 C2 C7 -70.7(12) 7_565
C1 C2 C3 C4 2.7(11) .
C7 C2 C3 C4 -179.5(9) .
Ir1 C2 C3 C4 -60.3(7) .
C1 C2 C3 C8 -175.0(10) .
C7 C2 C3 C8 2.8(16) .
Ir1 C2 C3 C8 122.0(10) .
C1 C2 C3 Ir1 63.0(7) .
C7 C2 C3 Ir1 -119.2(9) .
O1 Ir1 C3 C4 -91.7(6) 7_565
O1 Ir1 C3 C4 164.4(6) .
N1 Ir1 C3 C4 -127.3(13) .
N1 Ir1 C3 C4 -82.2(6) 7_565
C2 Ir1 C3 C4 121.8(10) 7_565
C2 Ir1 C3 C4 119.5(8) .
C5 Ir1 C3 C4 44.3(9) 7_565
C5 Ir1 C3 C4 37.7(9) .
C1 Ir1 C3 C4 34.7(7) 7_565
C1 Ir1 C3 C4 82.1(6) .
C3 Ir1 C3 C4 114.7(6) 7_565
O1 Ir1 C3 C2 148.8(5) 7_565
O1 Ir1 C3 C2 44.9(8) .
N1 Ir1 C3 C2 113.2(13) .
N1 Ir1 C3 C2 158.2(5) 7_565
C2 Ir1 C3 C2 2.2(3) 7_565
C5 Ir1 C3 C2 -75.3(8) 7_565
C5 Ir1 C3 C2 -81.8(9) .
C1 Ir1 C3 C2 -84.8(9) 7_565
C1 Ir1 C3 C2 -37.4(5) .
C3 Ir1 C3 C2 -4.8(6) 7_565
O1 Ir1 C3 C8 31.7(16) 7_565
O1 Ir1 C3 C8 -72.2(17) .
N1 Ir1 C3 C8 -4(3) .
N1 Ir1 C3 C8 41.1(17) 7_565
C2 Ir1 C3 C8 -114.8(19) 7_565
C2 Ir1 C3 C8 -117.1(18) .
C5 Ir1 C3 C8 167.6(18) 7_565
C5 Ir1 C3 C8 161.1(18) .
C1 Ir1 C3 C8 158(2) 7_565
C1 Ir1 C3 C8 -154.5(17) .
C3 Ir1 C3 C8 -121.9(15) 7_565
C2 C3 C4 C5 -0.9(11) .
C8 C3 C4 C5 176.7(10) .
Ir1 C3 C4 C5 -59.5(6) .
C2 C3 C4 C9 177.7(10) .
C8 C3 C4 C9 -4.7(18) .
Ir1 C3 C4 C9 119.1(11) .
C2 C3 C4 Ir1 58.5(7) .
C8 C3 C4 Ir1 -123.9(11) .
O1 Ir1 C4 C3 87.5(6) 7_565
O1 Ir1 C4 C3 -112(2) .
N1 Ir1 C4 C3 153.5(7) .
N1 Ir1 C4 C3 115.0(6) 7_565
C2 Ir1 C4 C3 -27.1(6) 7_565
C2 Ir1 C4 C3 -38.2(6) .
C5 Ir1 C4 C3 -115.1(8) 7_565
C5 Ir1 C4 C3 -118.2(9) .
C1 Ir1 C4 C3 -52.4(12) 7_565
C1 Ir1 C4 C3 -79.8(6) .
C3 Ir1 C4 C3 -56.9(8) 7_565
O1 Ir1 C4 C5 -154.2(7) 7_565
O1 Ir1 C4 C5 6(3) .
N1 Ir1 C4 C5 -88.2(9) .
N1 Ir1 C4 C5 -126.8(6) 7_565
C2 Ir1 C4 C5 91.1(7) 7_565
C2 Ir1 C4 C5 80.0(7) .
C5 Ir1 C4 C5 3.1(7) 7_565
C1 Ir1 C4 C5 65.8(13) 7_565
C1 Ir1 C4 C5 38.4(7) .
C3 Ir1 C4 C5 118.2(9) .
C3 Ir1 C4 C5 61.3(7) 7_565
O1 Ir1 C4 C9 -34.5(13) 7_565
O1 Ir1 C4 C9 126(2) .
N1 Ir1 C4 C9 31.5(18) .
N1 Ir1 C4 C9 -7.0(14) 7_565
C2 Ir1 C4 C9 -149.2(15) 7_565
C2 Ir1 C4 C9 -160.2(15) .
C5 Ir1 C4 C9 122.8(15) 7_565
C5 Ir1 C4 C9 119.7(16) .
C1 Ir1 C4 C9 -174(2) 7_565
C1 Ir1 C4 C9 158.1(15) .
C3 Ir1 C4 C9 -122.0(16) .
C3 Ir1 C4 C9 -179.0(14) 7_565
C3 C4 C5 C1 -1.1(11) .
C9 C4 C5 C1 -179.7(10) .
Ir1 C4 C5 C1 -61.4(7) .
C3 C4 C5 C10 -178.7(9) .
C9 C4 C5 C10 2.7(16) .
Ir1 C4 C5 C10 121.0(9) .
C3 C4 C5 Ir1 60.3(7) .
C9 C4 C5 Ir1 -118.3(11) .
C2 C1 C5 C4 2.9(11) .
C6 C1 C5 C4 -178.3(10) .
Ir1 C1 C5 C4 62.3(6) .
C2 C1 C5 C10 -179.4(10) .
C6 C1 C5 C10 -0.7(16) .
Ir1 C1 C5 C10 -120.0(10) .
C2 C1 C5 Ir1 -59.5(7) .
C6 C1 C5 Ir1 119.3(11) .
O1 Ir1 C5 C4 31.7(7) 7_565
O1 Ir1 C5 C4 -178.6(6) .
N1 Ir1 C5 C4 137.1(7) .
N1 Ir1 C5 C4 72.3(7) 7_565
C2 Ir1 C5 C4 -66.5(6) 7_565
C2 Ir1 C5 C4 -82.3(7) .
C5 Ir1 C5 C4 -162.7(7) 7_565
C1 Ir1 C5 C4 -34.6(8) 7_565
C1 Ir1 C5 C4 -118.1(9) .
C3 Ir1 C5 C4 -37.2(7) .
C3 Ir1 C5 C4 -110.7(7) 7_565
O1 Ir1 C5 C1 149.8(7) 7_565
O1 Ir1 C5 C1 -60.5(8) .
N1 Ir1 C5 C1 -104.8(6) .
N1 Ir1 C5 C1 -169.6(5) 7_565
C2 Ir1 C5 C1 51.6(7) 7_565
C2 Ir1 C5 C1 35.8(6) .
C5 Ir1 C5 C1 -44.6(8) 7_565
C1 Ir1 C5 C1 83.4(10) 7_565
C3 Ir1 C5 C1 80.9(7) .
C3 Ir1 C5 C1 7.3(7) 7_565
O1 Ir1 C5 C10 -92(3) 7_565
O1 Ir1 C5 C10 57(3) .
N1 Ir1 C5 C10 13(3) .
N1 Ir1 C5 C10 -52(3) 7_565
C2 Ir1 C5 C10 169(3) 7_565
C2 Ir1 C5 C10 154(3) .
C5 Ir1 C5 C10 73(3) 7_565
C1 Ir1 C5 C10 -159(4) 7_565
C1 Ir1 C5 C10 118(3) .
C3 Ir1 C5 C10 -161(3) .
C3 Ir1 C5 C10 125(3) 7_565
O1 Ir1 O1 N1 50.3(7) 7_565
N1 Ir1 O1 N1 25.0(4) 7_565
C2 Ir1 O1 N1 171.5(5) 7_565
C2 Ir1 O1 N1 -180.0(5) .
C5 Ir1 O1 N1 -107.2(6) 7_565
C5 Ir1 O1 N1 -104.7(7) .
C1 Ir1 O1 N1 -152.4(8) 7_565
C1 Ir1 O1 N1 -140.2(6) .
C3 Ir1 O1 N1 150.6(6) .
C3 Ir1 O1 N1 -164.8(6) 7_565
Ir1 O1 N1 C11 -102(2) .
O1 Ir1 N1 O1 -129.2(8) 7_565
N1 Ir1 N1 O1 -146.9(5) 7_565
C2 Ir1 N1 O1 -16.8(11) 7_565
C2 Ir1 N1 O1 0.0(8) .
C5 Ir1 N1 O1 97.2(10) 7_565
C5 Ir1 N1 O1 105.4(11) .
C1 Ir1 N1 O1 124.2(13) 7_565
C1 Ir1 N1 O1 52.3(7) .
C3 Ir1 N1 O1 -92.7(16) .
C3 Ir1 N1 O1 17.6(7) 7_565
O1 Ir1 N1 C11 2.9(7) 7_565
O1 Ir1 N1 C11 132.1(10) .
N1 Ir1 N1 C11 -14.7(7) 7_565
C2 Ir1 N1 C11 115.3(9) 7_565
C2 Ir1 N1 C11 132.1(8) .
C5 Ir1 N1 C11 -130.7(11) 7_565
C5 Ir1 N1 C11 -122.5(12) .
C1 Ir1 N1 C11 -103.7(15) 7_565
C1 Ir1 N1 C11 -175.6(7) .
C3 Ir1 N1 C11 39.4(17) .
C3 Ir1 N1 C11 149.7(7) 7_565
O1 N1 C11 O2 81(3) .
Ir1 N1 C11 O2 -3.9(16) .
O1 N1 C11 C12 -98.5(13) .
Ir1 N1 C11 C12 176.8(8) .
O2 C11 C12 C13 -175.1(11) .
N1 C11 C12 C13 4.2(15) .
O2 C11 C12 C17 7.7(16) .
N1 C11 C12 C17 -173.0(10) .
C17 C12 C13 C14 -0.4(13) .
C11 C12 C13 C14 -177.6(9) .
C12 C13 C14 C15 0.2(14) .
C13 C14 C15 C16 0.1(14) .
C14 C15 C16 C17 -0.3(13) .
C15 C16 C17 C12 0.1(12) .
C13 C12 C17 C16 0.2(12) .
C11 C12 C17 C16 177.5(8) .
