#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:40:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179341 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323847.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_4323847
loop_
_publ_author_name
'Stefan Greulich'
'Wolfgang Kaim'
'Andreas F. Stange'
'Hermann Stoll'
'Jan Fiedler'
'Stanislav Záliš'
_publ_contact_author
;
        Prof. Dr. W. Kaim
        Institut für Anorganische Chemie
        Universität Stuttgart
        Pfaffenwaldring 55
        70550 Stuttgart
        Bundesrepublik Deutschland
;
_publ_contact_author_email       ak-kaim@rus.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4241'
_publ_contact_author_phone       '049 711 685-4240'
_publ_section_title
;
 Cp*Ir(dab) (dab = 1,4-Bis(2,6-dimethylphenyl)-1,4-diazabutadiene): A
 Coordinatively Unsaturated Six-π-Electron Metallaheteroaromatic
 Compound?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3998
_journal_page_last               4002
_journal_paper_doi               10.1021/ic9514814
_journal_volume                  35
_journal_year                    1996
_chemical_formula_analytical     'C28 H35 Cl F6 Ir N2 P'
_chemical_formula_moiety         'C28 H35 Cl Ir N2 1+, F6 P 1-'
_chemical_formula_structural     'C28 H35 Cl F6 Ir N2 P'
_chemical_formula_sum            'C28 H35 Cl F6 Ir N2 P'
_chemical_formula_weight         772.20
_chemical_name_common            '[Cp*IrCl(dab)](PF6)'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.187(2)
_cell_length_b                   15.823(2)
_cell_length_c                   11.6770(10)
_cell_measurement_temperature    173
_cell_volume                     2990.8(6)
_computing_cell_refinement       'Siemens Diffractometer Software'
_computing_data_collection       'Siemens Diffractometer Software'
_computing_data_reduction        'SHELXTL-Plus XDISK'
_computing_molecular_graphics    'SHELXTL-Plus XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5052
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    4.665
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scans
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         4.152
_refine_diff_density_min         -5.061
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_obs          0.0588
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1020P)²+7.2225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1644
_refine_ls_wR_factor_obs         0.1454
_reflns_number_observed          3098
_reflns_number_total             4083
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9514814_2.cif
_cod_data_source_block           sgax
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+7.2225P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+7.2225P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323847
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ir Ir 0.03608(2) 0.2500 0.20217(3) 0.0190(2) Uani 1 d S .
Cl Cl -0.1059(2) 0.2500 0.2460(3) 0.0350(6) Uani 1 d S .
N N 0.0486(3) 0.1686(4) 0.3422(6) 0.0234(12) Uani 1 d . .
C1 C 0.1384(14) 0.2500 0.0762(17) 0.029(4) Uiso 0.548(13) d SP 1
C2 C 0.0880(10) 0.1770(10) 0.0591(11) 0.023(3) Uiso 0.548(13) d P 1
C3 C 0.0064(10) 0.2052(10) 0.0290(13) 0.032(3) Uiso 0.548(13) d P 1
C4 C 0.2279(16) 0.2500 0.0899(23) 0.054(7) Uiso 0.548(13) d SP 1
H4A H 0.2446(16) 0.3002 0.1298(23) 0.081 Uiso 0.548(13) calc PR 1
H4B H 0.2537(16) 0.2486 0.0159(23) 0.081 Uiso 1.10(3) calc SPR 1
H4C H 0.2444(16) 0.2012 0.1330(23) 0.081 Uiso 0.548(13) calc PR 1
C5 C 0.1168(13) 0.0860(13) 0.0577(18) 0.059(6) Uiso 0.548(13) d P 1
H5A H 0.1446(13) 0.0746(13) -0.0132(18) 0.089 Uiso 0.548(13) calc PR 1
H5B H 0.0700(13) 0.0492(13) 0.0650(18) 0.089 Uiso 0.548(13) calc PR 1
H5C H 0.1540(13) 0.0766(13) 0.1204(18) 0.089 Uiso 0.548(13) calc PR 1
C6 C -0.0632(14) 0.1496(16) -0.0079(21) 0.071(7) Uiso 0.548(13) d P 1
H6A H -0.0500(14) 0.0918(16) 0.0091(21) 0.107 Uiso 0.548(13) calc PR 1
H6B H -0.0718(14) 0.1558(16) -0.0888(21) 0.107 Uiso 0.548(13) calc PR 1
H6C H -0.1126(14) 0.1655(16) 0.0322(21) 0.107 Uiso 0.548(13) calc PR 1
C1A C 0.0059(18) 0.2500 0.0197(23) 0.032(6) Uiso 0.452(13) d SP 2
C2A C 0.0565(11) 0.1787(12) 0.0480(13) 0.021(3) Uiso 0.452(13) d P 2
C3A C 0.1331(11) 0.2050(12) 0.0845(14) 0.027(4) Uiso 0.452(13) d P 2
C4A C -0.0744(21) 0.2500 -0.0318(32) 0.063(10) Uiso 0.452(13) d SP 2
H4AA H -0.1042(21) 0.2007 -0.0077(32) 0.095 Uiso 0.452(13) calc PR 2
H4BB H -0.0688(21) 0.2495 -0.1137(32) 0.095 Uiso 0.90(3) calc SPR 2
H4CC H -0.1039(21) 0.2998 -0.0087(32) 0.095 Uiso 0.452(13) calc PR 2
C5A C 0.0359(16) 0.0876(21) 0.0272(27) 0.071(8) Uiso 0.452(13) d P 2
H5AA H 0.0540(16) 0.0716(21) -0.0480(27) 0.107 Uiso 0.452(13) calc PR 2
H5BB H -0.0227(16) 0.0797(21) 0.0332(27) 0.107 Uiso 0.452(13) calc PR 2
H5CC H 0.0633(16) 0.0532(21) 0.0832(27) 0.107 Uiso 0.452(13) calc PR 2
C6A C 0.2074(15) 0.1487(18) 0.1029(21) 0.060(7) Uiso 0.452(13) d P 2
H6AA H 0.2533(15) 0.1823(18) 0.1281(21) 0.090 Uiso 0.452(13) calc PR 2
H6BB H 0.2213(15) 0.1211(18) 0.0323(21) 0.090 Uiso 0.452(13) calc PR 2
H6CC H 0.1947(15) 0.1070(18) 0.1600(21) 0.090 Uiso 0.452(13) calc PR 2
C7 C -0.0841(7) 0.0422(7) 0.3160(10) 0.055(3) Uani 1 d . .
H7A H -0.0923(7) 0.0862(7) 0.2606(10) 0.083 Uiso 1 calc R .
H7B H -0.1019(7) 0.0615(7) 0.3899(10) 0.083 Uiso 1 calc R .
H7C H -0.1157(7) -0.0066(7) 0.2945(10) 0.083 Uiso 1 calc R .
C8 C 0.0049(6) 0.0196(5) 0.3207(7) 0.032(2) Uani 1 d . .
C9 C 0.0295(7) -0.0645(6) 0.3098(8) 0.045(2) Uani 1 d . .
H9 H -0.0101(7) -0.1056(6) 0.2950(8) 0.054 Uiso 1 calc R .
C10 C 0.1107(8) -0.0880(6) 0.3201(9) 0.053(3) Uani 1 d . .
H10 H 0.1256(8) -0.1445(6) 0.3120(9) 0.063 Uiso 1 calc R .
C11 C 0.1694(7) -0.0288(6) 0.3422(9) 0.050(2) Uani 1 d . .
H11 H 0.2241(7) -0.0456(6) 0.3505(9) 0.060 Uiso 1 calc R .
C12 C 0.1496(5) 0.0569(5) 0.3529(8) 0.035(2) Uani 1 d . .
C13 C 0.0677(5) 0.0792(5) 0.3380(7) 0.029(2) Uani 1 d . .
C14 C 0.2158(5) 0.1205(7) 0.3794(9) 0.051(3) Uani 1 d . .
H14A H 0.2690(5) 0.0962(7) 0.3641(9) 0.076 Uiso 1 calc R .
H14B H 0.2125(5) 0.1363(7) 0.4587(9) 0.076 Uiso 1 calc R .
H14C H 0.2081(5) 0.1697(7) 0.3324(9) 0.076 Uiso 1 calc R .
C15 C 0.0398(4) 0.2032(5) 0.4405(7) 0.028(2) Uani 1 d . .
H15 H 0.0337(4) 0.1717(5) 0.5073(7) 0.034 Uiso 1 calc R .
P P 0.1740(2) 0.2500 -0.2628(3) 0.0352(7) Uani 1 d S .
F1 F 0.1673(8) 0.1787(5) -0.1730(7) 0.111(3) Uani 1 d . .
F2 F 0.1694(8) 0.1781(6) -0.3548(9) 0.136(4) Uani 1 d . .
F3 F 0.2656(8) 0.2500 -0.2679(21) 0.179(10) Uani 1 d S .
F4 F 0.0752(8) 0.2500 -0.2637(21) 0.144(7) Uani 1 d S .
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'
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'
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
N Ir N 76.0(4) 7_565 . ?
N Ir C2A 164.3(5) 7_565 . ?
N Ir C2A 108.5(5) . . ?
N Ir C2A 108.5(5) 7_565 7_565 ?
N Ir C2A 164.3(5) . 7_565 ?
C2A Ir C2A 63.3(10) . 7_565 ?
N Ir C1A 141.6(2) 7_565 . ?
N Ir C1A 141.6(2) . . ?
C2A Ir C1A 38.6(7) . . ?
C2A Ir C1A 38.6(7) 7_565 . ?
N Ir C3 160.1(5) 7_565 . ?
N Ir C3 122.8(5) . . ?
N Ir C3 122.8(5) 7_565 7_565 ?
N Ir C3 160.1(5) . 7_565 ?
C3 Ir C3 37.7(9) . 7_565 ?
N Ir C2 151.7(4) 7_565 . ?
N Ir C2 103.5(4) . . ?
C3 Ir C2 38.2(6) . . ?
C3 Ir C2 63.5(6) 7_565 . ?
N Ir C2 103.5(4) 7_565 7_565 ?
N Ir C2 151.7(4) . 7_565 ?
C3 Ir C2 63.5(6) . 7_565 ?
C3 Ir C2 38.2(6) 7_565 7_565 ?
C2 Ir C2 63.4(8) . 7_565 ?
N Ir C3A 102.7(5) 7_565 7_565 ?
N Ir C3A 128.1(5) . 7_565 ?
C2A Ir C3A 62.5(6) . 7_565 ?
C2A Ir C3A 36.8(6) 7_565 7_565 ?
C1A Ir C3A 63.4(9) . 7_565 ?
N Ir C3A 128.1(5) 7_565 . ?
N Ir C3A 102.7(5) . . ?
C2A Ir C3A 36.8(6) . . ?
C2A Ir C3A 62.5(6) 7_565 . ?
C1A Ir C3A 63.4(9) . . ?
C3A Ir C3A 37.7(10) 7_565 . ?
N Ir C1 116.5(4) 7_565 . ?
N Ir C1 116.5(4) . . ?
C3 Ir C1 63.4(7) . . ?
C3 Ir C1 63.4(7) 7_565 . ?
C2 Ir C1 37.8(5) . . ?
C2 Ir C1 37.8(5) 7_565 . ?
C15 N C13 118.1(7) . . ?
C15 N Ir 115.3(5) . . ?
C13 N Ir 126.6(5) . . ?
C2 C1 C2 107.9(19) . 7_565 ?
C2 C1 C4 125.7(10) . . ?
C2 C1 C4 125.7(10) 7_565 . ?
C2 C1 Ir 70.5(10) . . ?
C2 C1 Ir 70.5(10) 7_565 . ?
C4 C1 Ir 132.1(17) . . ?
C1 C2 C3 108.0(14) . . ?
C1 C2 C5 126.5(16) . . ?
C3 C2 C5 125.1(15) . . ?
C1 C2 Ir 71.8(10) . . ?
C3 C2 Ir 70.8(8) . . ?
C5 C2 Ir 128.8(11) . . ?
C3 C3 C2 108.1(9) 7_565 . ?
C3 C3 C6 126.1(12) 7_565 . ?
C2 C3 C6 125.6(17) . . ?
C3 C3 Ir 71.1(4) 7_565 . ?
C2 C3 Ir 71.0(8) . . ?
C6 C3 Ir 128.4(13) . . ?
C4A C1A C2A 128.0(12) . 7_565 ?
C4A C1A C2A 128.0(12) . . ?
C2A C1A C2A 103.8(24) 7_565 . ?
C4A C1A Ir 127.8(23) . . ?
C2A C1A Ir 69.3(12) 7_565 . ?
C2A C1A Ir 69.3(12) . . ?
C3A C2A C1A 110.5(17) . . ?
C3A C2A C5A 122.7(18) . . ?
C1A C2A C5A 126.3(19) . . ?
C3A C2A Ir 73.8(10) . . ?
C1A C2A Ir 72.1(12) . . ?
C5A C2A Ir 127.3(16) . . ?
C2A C3A C3A 107.6(11) . 7_565 ?
C2A C3A C6A 125.7(19) . . ?
C3A C3A C6A 126.1(12) 7_565 . ?
C2A C3A Ir 69.4(9) . . ?
C3A C3A Ir 71.2(5) 7_565 . ?
C6A C3A Ir 131.9(13) . . ?
C9 C8 C13 116.5(9) . . ?
C9 C8 C7 120.3(8) . . ?
C13 C8 C7 123.2(8) . . ?
C10 C9 C8 121.7(9) . . ?
C11 C10 C9 119.9(9) . . ?
C10 C11 C12 121.7(10) . . ?
C13 C12 C11 117.1(9) . . ?
C13 C12 C14 122.6(8) . . ?
C11 C12 C14 120.3(8) . . ?
C12 C13 C8 122.9(8) . . ?
C12 C13 N 116.6(7) . . ?
C8 C13 N 120.5(7) . . ?
N C15 C15 115.3(4) . 7_565 ?
F3 P F1 95.6(8) . 7_565 ?
F3 P F1 95.6(8) . . ?
F1 P F1 94.0(7) 7_565 . ?
F3 P F2 91.1(8) . . ?
F1 P F2 173.2(7) 7_565 . ?
F1 P F2 86.0(6) . . ?
F3 P F2 91.1(8) . 7_565 ?
F1 P F2 86.0(6) 7_565 7_565 ?
F1 P F2 173.2(7) . 7_565 ?
F2 P F2 93.1(9) . 7_565 ?
F3 P F4 177.3(13) . . ?
F1 P F4 86.3(8) 7_565 . ?
F1 P F4 86.3(8) . . ?
F2 P F4 87.0(8) . . ?
F2 P F4 87.0(8) 7_565 . ?
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 Cl 2.354(3) . ?
Ir N 2.091(7) 7_565 ?
Ir N 2.091(7) . ?
Ir C2A 2.150(16) . ?
Ir C2A 2.150(16) 7_565 ?
Ir C1A 2.187(27) . ?
Ir C3 2.196(15) . ?
Ir C3 2.196(15) 7_565 ?
Ir C2 2.198(14) . ?
Ir C2 2.198(14) 7_565 ?
Ir C3A 2.205(17) 7_565 ?
Ir C3A 2.205(17) . ?
Ir C1 2.215(21) . ?
N C15 1.280(10) . ?
N C13 1.450(10) . ?
C1 C2 1.43(2) . ?
C1 C2 1.43(2) 7_565 ?
C1 C4 1.46(3) . ?
C2 C3 1.44(2) . ?
C2 C5 1.51(2) . ?
C3 C3 1.42(3) 7_565 ?
C3 C6 1.49(3) . ?
C1A C4A 1.43(4) . ?
C1A C2A 1.43(3) 7_565 ?
C1A C2A 1.43(3) . ?
C2A C3A 1.38(2) . ?
C2A C5A 1.50(4) . ?
C3A C3A 1.42(4) 7_565 ?
C3A C6A 1.51(3) . ?
C7 C8 1.485(15) . ?
C8 C9 1.395(13) . ?
C8 C13 1.401(12) . ?
C9 C10 1.371(15) . ?
C10 C11 1.36(2) . ?
C11 C12 1.398(13) . ?
C12 C13 1.383(11) . ?
C12 C14 1.502(13) . ?
C15 C15 1.482(15) 7_565 ?
P F3 1.483(14) . ?
P F1 1.544(8) 7_565 ?
P F1 1.544(8) . ?
P F2 1.567(9) . ?
P F2 1.567(9) 7_565 ?
P F4 1.599(14) . ?
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
N Ir N C15 14.2(6) 7_565 . . . ?
C2A Ir N C15 178.6(7) . . . . ?
C2A Ir N C15 123.0(19) 7_565 . . . ?
C1A Ir N C15 -156.3(13) . . . . ?
C3 Ir N C15 -158.7(7) . . . . ?
C3 Ir N C15 -148.1(13) 7_565 . . . ?
C2 Ir N C15 165.1(7) . . . . ?
C2 Ir N C15 106.8(10) 7_565 . . . ?
C3A Ir N C15 109.5(8) 7_565 . . . ?
C3A Ir N C15 140.8(7) . . . . ?
C1 Ir N C15 127.2(6) . . . . ?
N Ir N C13 -164.5(5) 7_565 . . . ?
C2A Ir N C13 -0.1(8) . . . . ?
C2A Ir N C13 -55.7(20) 7_565 . . . ?
C1A Ir N C13 25.0(14) . . . . ?
C3 Ir N C13 22.6(8) . . . . ?
C3 Ir N C13 33.2(15) 7_565 . . . ?
C2 Ir N C13 -13.6(7) . . . . ?
C2 Ir N C13 -71.9(11) 7_565 . . . ?
C3A Ir N C13 -69.2(8) 7_565 . . . ?
C3A Ir N C13 -37.9(8) . . . . ?
C1 Ir N C13 -51.5(7) . . . . ?
N Ir C1 C2 164.4(8) 7_565 . . . ?
N Ir C1 C2 77.4(11) . . . . ?
C2A Ir C1 C2 -14.1(9) . . . . ?
C2A Ir C1 C2 -104.1(14) 7_565 . . . ?
C1A Ir C1 C2 -59.1(9) . . . . ?
C3 Ir C1 C2 -37.9(9) . . . . ?
C3 Ir C1 C2 -80.3(11) 7_565 . . . ?
C2 Ir C1 C2 0.0 . . . . ?
C2 Ir C1 C2 -118.2(18) 7_565 . . . ?
C3A Ir C1 C2 -150.4(32) 7_565 . . . ?
C3A Ir C1 C2 32.1(20) . . . . ?
N Ir C1 C2 -77.4(11) 7_565 . . 7_565 ?
N Ir C1 C2 -164.4(8) . . . 7_565 ?
C2A Ir C1 C2 104.1(14) . . . 7_565 ?
C2A Ir C1 C2 14.1(9) 7_565 . . 7_565 ?
C1A Ir C1 C2 59.1(9) . . . 7_565 ?
C3 Ir C1 C2 80.3(11) . . . 7_565 ?
C3 Ir C1 C2 37.9(9) 7_565 . . 7_565 ?
C2 Ir C1 C2 118.2(18) . . . 7_565 ?
C2 Ir C1 C2 0.000(2) 7_565 . . 7_565 ?
C3A Ir C1 C2 -32.1(20) 7_565 . . 7_565 ?
C3A Ir C1 C2 150.4(32) . . . 7_565 ?
N Ir C1 C4 43.5(3) 7_565 . . . ?
N Ir C1 C4 -43.5(3) . . . . ?
C2A Ir C1 C4 -135.0(8) . . . . ?
C2A Ir C1 C4 135.0(8) 7_565 . . . ?
C1A Ir C1 C4 180.0 . . . . ?
C3 Ir C1 C4 -158.8(5) . . . . ?
C3 Ir C1 C4 158.8(5) 7_565 . . . ?
C2 Ir C1 C4 -120.9(9) . . . . ?
C2 Ir C1 C4 120.9(9) 7_565 . . . ?
C3A Ir C1 C4 88.8(25) 7_565 . . . ?
C3A Ir C1 C4 -88.8(25) . . . . ?
C2 C1 C2 C3 1.2(21) 7_565 . . . ?
C4 C1 C2 C3 -169.6(20) . . . . ?
Ir C1 C2 C3 62.0(10) . . . . ?
C2 C1 C2 C5 174.0(12) 7_565 . . . ?
C4 C1 C2 C5 3.2(32) . . . . ?
Ir C1 C2 C5 -125.2(16) . . . . ?
C2 C1 C2 Ir -60.8(13) 7_565 . . . ?
C4 C1 C2 Ir 128.4(23) . . . . ?
Ir C1 C2 Ir 0.0 . . . . ?
N Ir C2 C1 -30.6(15) 7_565 . . . ?
N Ir C2 C1 -116.1(9) . . . . ?
C2A Ir C2 C1 131.1(33) . . . . ?
C2A Ir C2 C1 52.4(11) 7_565 . . . ?
C1A Ir C2 C1 94.7(12) . . . . ?
C3 Ir C2 C1 117.3(13) . . . . ?
C3 Ir C2 C1 80.0(11) 7_565 . . . ?
C2 Ir C2 C1 37.1(11) 7_565 . . . ?
C3A Ir C2 C1 11.3(12) 7_565 . . . ?
C3A Ir C2 C1 -25.3(16) . . . . ?
C1 Ir C2 C1 0.0 . . . . ?
N Ir C2 C3 -147.9(9) 7_565 . . . ?
N Ir C2 C3 126.6(8) . . . . ?
C2A Ir C2 C3 13.8(27) . . . . ?
C2A Ir C2 C3 -64.9(10) 7_565 . . . ?
C1A Ir C2 C3 -22.5(11) . . . . ?
C3 Ir C2 C3 0.0 . . . . ?
C3 Ir C2 C3 -37.2(10) 7_565 . . . ?
C2 Ir C2 C3 -80.1(9) 7_565 . . . ?
C3A Ir C2 C3 -106.0(11) 7_565 . . . ?
C3A Ir C2 C3 -142.5(19) . . . . ?
C1 Ir C2 C3 -117.3(13) . . . . ?
N Ir C2 C5 92.0(17) 7_565 . . . ?
N Ir C2 C5 6.5(16) . . . . ?
C2A Ir C2 C5 -106.3(35) . . . . ?
C2A Ir C2 C5 175.0(15) 7_565 . . . ?
C1A Ir C2 C5 -142.7(19) . . . . ?
C3 Ir C2 C5 -120.1(19) . . . . ?
C3 Ir C2 C5 -157.4(17) 7_565 . . . ?
C2 Ir C2 C5 159.7(14) 7_565 . . . ?
C3A Ir C2 C5 133.9(16) 7_565 . . . ?
C3A Ir C2 C5 97.3(22) . . . . ?
C1 Ir C2 C5 122.6(20) . . . . ?
C1 C2 C3 C3 -0.7(13) . . . 7_565 ?
C5 C2 C3 C3 -173.7(13) . . . 7_565 ?
Ir C2 C3 C3 61.8(4) . . . 7_565 ?
C1 C2 C3 C6 173.3(18) . . . . ?
C5 C2 C3 C6 0.4(26) . . . . ?
Ir C2 C3 C6 -124.1(17) . . . . ?
C1 C2 C3 Ir -62.6(11) . . . . ?
C5 C2 C3 Ir 124.5(15) . . . . ?
Ir C2 C3 Ir 0.000(1) . . . . ?
N Ir C3 C3 14.6(11) 7_565 . . 7_565 ?
N Ir C3 C3 174.1(5) . . . 7_565 ?
C2A Ir C3 C3 -125.5(14) . . . 7_565 ?
C2A Ir C3 C3 -24.6(7) 7_565 . . 7_565 ?
C1A Ir C3 C3 -1.3(33) . . . 7_565 ?
C3 Ir C3 C3 0.000(2) 7_565 . . 7_565 ?
C2 Ir C3 C3 -117.7(8) . . . 7_565 ?
C2 Ir C3 C3 -37.7(5) 7_565 . . 7_565 ?
C3A Ir C3 C3 -61.8(6) 7_565 . . 7_565 ?
C3A Ir C3 C3 -101.0(6) . . . 7_565 ?
C1 Ir C3 C3 -80.2(4) . . . 7_565 ?
N Ir C3 C2 132.3(12) 7_565 . . . ?
N Ir C3 C2 -68.2(9) . . . . ?
C2A Ir C3 C2 -7.8(15) . . . . ?
C2A Ir C3 C2 93.0(10) 7_565 . . . ?
C1A Ir C3 C2 116.3(34) . . . . ?
C3 Ir C3 C2 117.7(8) 7_565 . . . ?
C2 Ir C3 C2 0.0 . . . . ?
C2 Ir C3 C2 79.9(11) 7_565 . . . ?
C3A Ir C3 C2 55.8(10) 7_565 . . . ?
C3A Ir C3 C2 16.7(9) . . . . ?
C1 Ir C3 C2 37.5(8) . . . . ?
N Ir C3 C6 -106.9(20) 7_565 . . . ?
N Ir C3 C6 52.6(19) . . . . ?
C2A Ir C3 C6 113.0(24) . . . . ?
C2A Ir C3 C6 -146.2(20) 7_565 . . . ?
C1A Ir C3 C6 -122.9(41) . . . . ?
C3 Ir C3 C6 -121.6(17) 7_565 . . . ?
C2 Ir C3 C6 120.8(21) . . . . ?
C2 Ir C3 C6 -159.3(19) 7_565 . . . ?
C3A Ir C3 C6 176.6(19) 7_565 . . . ?
C3A Ir C3 C6 137.4(20) . . . . ?
C1 Ir C3 C6 158.3(19) . . . . ?
N Ir C1A C4A -82.6(10) 7_565 . . . ?
N Ir C1A C4A 82.6(10) . . . . ?
C2A Ir C1A C4A 122.7(11) . . . . ?
C2A Ir C1A C4A -122.7(11) 7_565 . . . ?
C3 Ir C1A C4A 88.7(31) . . . . ?
C3 Ir C1A C4A -88.7(31) 7_565 . . . ?
C2 Ir C1A C4A 135.9(7) . . . . ?
C2 Ir C1A C4A -135.9(7) 7_565 . . . ?
C3A Ir C1A C4A -158.8(6) 7_565 . . . ?
C3A Ir C1A C4A 158.8(6) . . . . ?
C1 Ir C1A C4A 180.0 . . . . ?
N Ir C1A C2A 40.1(20) 7_565 . . 7_565 ?
N Ir C1A C2A -154.7(8) . . . 7_565 ?
C2A Ir C1A C2A -114.5(22) . . . 7_565 ?
C2A Ir C1A C2A 0.000(2) 7_565 . . 7_565 ?
C3 Ir C1A C2A -148.5(40) . . . 7_565 ?
C3 Ir C1A C2A 34.0(25) 7_565 . . 7_565 ?
C2 Ir C1A C2A -101.4(16) . . . 7_565 ?
C2 Ir C1A C2A -13.2(10) 7_565 . . 7_565 ?
C3A Ir C1A C2A -36.1(11) 7_565 . . 7_565 ?
C3A Ir C1A C2A -78.4(14) . . . 7_565 ?
C1 Ir C1A C2A -57.3(11) . . . 7_565 ?
N Ir C1A C2A 154.7(8) 7_565 . . . ?
N Ir C1A C2A -40.1(20) . . . . ?
C2A Ir C1A C2A 0.000(2) . . . . ?
C2A Ir C1A C2A 114.5(22) 7_565 . . . ?
C3 Ir C1A C2A -34.0(25) . . . . ?
C3 Ir C1A C2A 148.5(40) 7_565 . . . ?
C2 Ir C1A C2A 13.2(10) . . . . ?
C2 Ir C1A C2A 101.4(16) 7_565 . . . ?
C3A Ir C1A C2A 78.4(14) 7_565 . . . ?
C3A Ir C1A C2A 36.1(11) . . . . ?
C1 Ir C1A C2A 57.3(11) . . . . ?
C4A C1A C2A C3A 173.3(28) . . . . ?
C2A C1A C2A C3A -3.0(25) 7_565 . . . ?
Ir C1A C2A C3A -64.3(13) . . . . ?
C4A C1A C2A C5A 1.1(42) . . . . ?
C2A C1A C2A C5A -175.3(17) 7_565 . . . ?
Ir C1A C2A C5A 123.5(21) . . . . ?
C4A C1A C2A Ir -122.4(31) . . . . ?
C2A C1A C2A Ir 61.2(15) 7_565 . . . ?
Ir C1A C2A Ir 0.000(2) . . . . ?
N Ir C2A C3A 17.9(26) 7_565 . . . ?
N Ir C2A C3A -86.5(10) . . . . ?
C2A Ir C2A C3A 79.0(11) 7_565 . . . ?
C1A Ir C2A C3A 118.5(17) . . . . ?
C3 Ir C2A C3A 143.9(20) . . . . ?
C3 Ir C2A C3A 106.6(12) 7_565 . . . ?
C2 Ir C2A C3A -15.6(26) . . . . ?
C2 Ir C2A C3A 63.8(11) 7_565 . . . ?
C3A Ir C2A C3A 37.5(11) 7_565 . . . ?
C3A Ir C2A C3A 0.0 . . . . ?
C1 Ir C2A C3A 22.9(10) . . . . ?
N Ir C2A C1A -100.6(22) 7_565 . . . ?
N Ir C2A C1A 155.0(12) . . . . ?
C2A Ir C2A C1A -39.4(14) 7_565 . . . ?
C1A Ir C2A C1A 0.000(2) . . . . ?
C3 Ir C2A C1A 25.4(17) . . . . ?
C3 Ir C2A C1A -11.8(14) 7_565 . . . ?
C2 Ir C2A C1A -134.1(35) . . . . ?
C2 Ir C2A C1A -54.7(13) 7_565 . . . ?
C3A Ir C2A C1A -81.0(14) 7_565 . . . ?
C3A Ir C2A C1A -118.5(17) . . . . ?
C1 Ir C2A C1A -95.6(14) . . . . ?
N Ir C2A C5A 136.9(19) 7_565 . . . ?
N Ir C2A C5A 32.6(20) . . . . ?
C2A Ir C2A C5A -161.9(17) 7_565 . . . ?
C1A Ir C2A C5A -122.5(24) . . . . ?
C3 Ir C2A C5A -97.1(24) . . . . ?
C3 Ir C2A C5A -134.3(20) 7_565 . . . ?
C2 Ir C2A C5A 103.4(37) . . . . ?
C2 Ir C2A C5A -177.2(19) 7_565 . . . ?
C3A Ir C2A C5A 156.5(20) 7_565 . . . ?
C3A Ir C2A C5A 119.1(23) . . . . ?
C1 Ir C2A C5A 142.0(22) . . . . ?
C1A C2A C3A C3A 2.0(16) . . . 7_565 ?
C5A C2A C3A C3A 174.5(17) . . . 7_565 ?
Ir C2A C3A C3A -61.3(5) . . . 7_565 ?
C1A C2A C3A C6A -169.2(20) . . . . ?
C5A C2A C3A C6A 3.3(29) . . . . ?
Ir C2A C3A C6A 127.5(18) . . . . ?
C1A C2A C3A Ir 63.2(15) . . . . ?
C5A C2A C3A Ir -124.2(20) . . . . ?
Ir C2A C3A Ir 0.0 . . . . ?
N Ir C3A C2A -174.0(9) 7_565 . . . ?
N Ir C3A C2A 104.0(10) . . . . ?
C2A Ir C3A C2A 0.0 . . . . ?
C2A Ir C3A C2A -81.3(14) 7_565 . . . ?
C1A Ir C3A C2A -37.8(10) . . . . ?
C3 Ir C3A C2A -16.9(10) . . . . ?
C3 Ir C3A C2A -56.1(11) 7_565 . . . ?
C2 Ir C3A C2A 9.2(15) . . . . ?
C2 Ir C3A C2A -94.9(11) 7_565 . . . ?
C3A Ir C3A C2A -118.0(10) 7_565 . . . ?
C1 Ir C3A C2A -116.7(28) . . . . ?
N Ir C3A C3A -56.0(4) 7_565 . . 7_565 ?
N Ir C3A C3A -138.0(3) . . . 7_565 ?
C2A Ir C3A C3A 118.0(10) . . . 7_565 ?
C2A Ir C3A C3A 36.6(6) 7_565 . . 7_565 ?
C1A Ir C3A C3A 80.2(5) . . . 7_565 ?
C3 Ir C3A C3A 101.0(6) . . . 7_565 ?
C3 Ir C3A C3A 61.8(5) 7_565 . . 7_565 ?
C2 Ir C3A C3A 127.2(14) . . . 7_565 ?
C2 Ir C3A C3A 23.1(6) 7_565 . . 7_565 ?
C3A Ir C3A C3A 0.000(2) 7_565 . . 7_565 ?
C1 Ir C3A C3A 1.3(26) . . . 7_565 ?
N Ir C3A C6A 66.1(21) 7_565 . . . ?
N Ir C3A C6A -16.0(20) . . . . ?
C2A Ir C3A C6A -120.0(24) . . . . ?
C2A Ir C3A C6A 158.7(21) 7_565 . . . ?
C1A Ir C3A C6A -157.8(21) . . . . ?
C3 Ir C3A C6A -136.9(22) . . . . ?
C3 Ir C3A C6A -176.1(21) 7_565 . . . ?
C2 Ir C3A C6A -110.7(27) . . . . ?
C2 Ir C3A C6A 145.1(21) 7_565 . . . ?
C3A Ir C3A C6A 122.1(19) 7_565 . . . ?
C1 Ir C3A C6A 123.4(37) . . . . ?
C13 C8 C9 C10 2.6(14) . . . . ?
C7 C8 C9 C10 -176.3(9) . . . . ?
C8 C9 C10 C11 0.4(15) . . . . ?
C9 C10 C11 C12 -1.2(16) . . . . ?
C10 C11 C12 C13 -1.1(15) . . . . ?
C10 C11 C12 C14 179.0(10) . . . . ?
C11 C12 C13 C8 4.3(14) . . . . ?
C14 C12 C13 C8 -175.7(9) . . . . ?
C11 C12 C13 N -176.2(8) . . . . ?
C14 C12 C13 N 3.7(13) . . . . ?
C9 C8 C13 C12 -5.0(13) . . . . ?
C7 C8 C13 C12 173.8(9) . . . . ?
C9 C8 C13 N 175.5(8) . . . . ?
C7 C8 C13 N -5.6(13) . . . . ?
C15 N C13 C12 -82.2(10) . . . . ?
Ir N C13 C12 96.5(8) . . . . ?
C15 N C13 C8 97.3(9) . . . . ?
Ir N C13 C8 -84.0(9) . . . . ?
C13 N C15 C15 166.5(5) . . . 7_565 ?
Ir N C15 C15 -12.4(5) . . . 7_565 ?
