#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/27/4102758.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_4102758
loop_
_publ_author_name
'Christina Y. Tang'
'Amber L. Thompson'
'Simon Aldridge'
_publ_contact_author             'Simon Aldridge'
_publ_contact_author_email       simon.aldridge@chem.ox.ac.uk
_publ_section_title
;
 Dehydrogenation of Saturated CC and BN Bonds at Cationic N-Heterocyclic
 Carbene Stabilized M(III) Centers (M = Rh, Ir)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10578
_journal_page_last               10591
_journal_paper_doi               10.1021/ja1043787
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
;
0.63(C42 H48 Ir N8), 0.15(C42 H48 Cl Ir N6 Na), 
0.22(C42 H50 Ir N8), C32 H12 B F24
;
_chemical_formula_sum            'C74 H60.43 B Cl0.15 F24 Ir N7.27 Na0.15'
_chemical_formula_weight         1719.28
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-05-02
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                90
_cell_angle_beta                 95.1294(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7677(1)
_cell_length_b                   14.3005(1)
_cell_length_c                   20.9203(2)
_cell_measurement_reflns_used    8958
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3804.43(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60119
_diffrn_reflns_theta_full        27.489
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         5.188
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            clear_pale_yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1715.022
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.09
_refine_diff_density_min         -3.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9531
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8668
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.0008146
_refine_ls_shift/su_mean         0.0000283
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 54.2 91.2 56.0 23.6 5.27 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1165
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1165
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                7153
_reflns_number_total             8668
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.60
_oxford_diffrn_Wilson_scale      27.42
_oxford_refine_ls_r_factor_ref   0.0621
_oxford_refine_ls_scale          0.14540(7)
_oxford_reflns_number_all        8668
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 119ct10
_cod_data_source_file            ja1043787_si_002_04.cif
_cod_data_source_block           8a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 2/n 1 '
_cod_original_formula_sum        'C74 H60.43 B1 Cl0.15 F24 Ir1 N7.27 Na0.15'
_cod_database_code               4102758
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y,-z+1/2
x+1/2,-y,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_occupancy
_atom_site_adp_type
_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 0.250000(10) 0.157494(17) 0.750000(10) 0.0363 1.0000 Uani S T . . .
N2 N 0.250000(7) 0.0138(5) 0.750000(7) 0.0760 0.63(2) Uani S T P 1 1
N3 N 0.2500 -0.0549(13) 0.7500 0.1410 0.63(2) Uani S T P 1 1
N4 N 0.2500 0.2922(7) 0.7500 0.0779 1.0000 Uani S T . . .
N5 N 0.2500 0.3676(5) 0.7500 0.1231 1.0000 Uani S T . . .
C6 C 0.4117(3) 0.1569(3) 0.75388(19) 0.0385 1.0000 Uani . . . . .
N7 N 0.4744(3) 0.1993(3) 0.71365(18) 0.0456 1.0000 Uani . . . . .
C8 C 0.5796(4) 0.1820(4) 0.7327(3) 0.0611 1.0000 Uani . . . . .
C9 C 0.5832(4) 0.1299(4) 0.7858(3) 0.0612 1.0000 Uani . . . . .
N10 N 0.4797(3) 0.1144(3) 0.79793(18) 0.0443 1.0000 Uani . . . . .
C11 C 0.4481(3) 0.0569(3) 0.8498(2) 0.0436 1.0000 Uani . . . . .
C12 C 0.4534(4) -0.0395(3) 0.8430(2) 0.0495 1.0000 Uani . . . . .
C13 C 0.4178(5) -0.0942(4) 0.8920(3) 0.0588 1.0000 Uani . . . . .
C14 C 0.3797(4) -0.0543(4) 0.9459(2) 0.0537 1.0000 Uani . . . . .
C15 C 0.3794(4) 0.0422(4) 0.9510(2) 0.0523 1.0000 Uani . . . . .
C16 C 0.4129(4) 0.1006(3) 0.9033(2) 0.0470 1.0000 Uani . . . . .
C17 C 0.4097(5) 0.2051(4) 0.9100(3) 0.0605 1.0000 Uani . . . . .
C18 C 0.3401(5) -0.1150(5) 0.9974(3) 0.0716 1.0000 Uani . . . . .
C19 C 0.4939(5) -0.0849(4) 0.7846(3) 0.0687 1.0000 Uani . . . . .
C20 C 0.4375(4) 0.2499(4) 0.6564(2) 0.0512 1.0000 Uani . . . . .
C21 C 0.4018(4) 0.1993(5) 0.6023(3) 0.0620 1.0000 Uani . . . . .
C22 C 0.3990(6) 0.0935(5) 0.6025(3) 0.0765 1.0000 Uani . . . . .
C23 C 0.3685(5) 0.2488(6) 0.5482(3) 0.0795 1.0000 Uani . . . . .
C24 C 0.3687(6) 0.3454(6) 0.5460(3) 0.0879 1.0000 Uani . . . . .
C25 C 0.3296(10) 0.3969(9) 0.4851(4) 0.1366 1.0000 Uani . . . . .
C26 C 0.4056(7) 0.3926(6) 0.6006(4) 0.0910 1.0000 Uani . . . . .
C27 C 0.4423(5) 0.3462(4) 0.6572(3) 0.0671 1.0000 Uani . . . . .
C28 C 0.4830(7) 0.4002(5) 0.7169(4) 0.0900 1.0000 Uani . . . . .
F29 F 0.8738(3) 0.9739(3) 0.93833(15) 0.0741 1.0000 Uani . . . . .
C30 C 0.8186(4) 0.9395(4) 0.8860(2) 0.0524 1.0000 Uani . . . . .
F31 F 0.8172(3) 1.0073(2) 0.84232(16) 0.0744 1.0000 Uani . . . . .
F32 F 0.7193(3) 0.9326(3) 0.9001(2) 0.0804 1.0000 Uani . . . . .
C33 C 0.8615(3) 0.8499(3) 0.86341(18) 0.0411 1.0000 Uani . . . . .
C34 C 0.7971(3) 0.7947(3) 0.82215(18) 0.0384 1.0000 Uani . . . . .
C35 C 0.8312(3) 0.7108(3) 0.79596(18) 0.0358 1.0000 Uani . . . . .
C36 C 0.9353(3) 0.6856(3) 0.8154(2) 0.0448 1.0000 Uani . . . . .
C37 C 1.0011(4) 0.7417(3) 0.8552(2) 0.0515 1.0000 Uani . . . . .
C38 C 0.9647(4) 0.8243(3) 0.8804(2) 0.0484 1.0000 Uani . . . . .
C39 C 1.1116(3) 0.7119(3) 0.8730(3) 0.1092 1.0000 Uani D . . . .
B43 B 0.7500 0.6456(4) 0.7500 0.0362 1.0000 Uani S T . . .
C44 C 0.8102(3) 0.5817(3) 0.69931(18) 0.0366 1.0000 Uani . . . . .
C45 C 0.7682(3) 0.4972(3) 0.67525(17) 0.0362 1.0000 Uani . . . . .
C46 C 0.8141(3) 0.4451(3) 0.62891(19) 0.0392 1.0000 Uani . . . . .
C47 C 0.7639(3) 0.3562(2) 0.60568(17) 0.0615 1.0000 Uani D . . . .
C51 C 0.9051(3) 0.4753(3) 0.6043(2) 0.0447 1.0000 Uani . . . . .
C52 C 0.9482(4) 0.5602(3) 0.6260(2) 0.0488 1.0000 Uani . . . . .
C53 C 0.9010(3) 0.6117(3) 0.6721(2) 0.0440 1.0000 Uani . . . . .
C54 C 1.0434(5) 0.5975(5) 0.5978(3) 0.0696 1.0000 Uani . . . . .
F55 F 1.1033(3) 0.6495(3) 0.6380(2) 0.0988 1.0000 Uani . . . . .
F56 F 1.0997(4) 0.5330(3) 0.5732(3) 0.1225 1.0000 Uani . . . . .
F57 F 1.0172(5) 0.6558(4) 0.5487(3) 0.1228 1.0000 Uani . . . . .
Na58 Na 0.2500 0.5246(14) 0.7500 0.052(4) 0.1500 Uiso S . . 1 2
Cl59 Cl 0.250000(7) 0.0138(5) 0.750000(7) 0.0760 0.1500 Uani S T . 1 2
F400 F 1.1400(6) 0.6294(5) 0.8533(5) 0.1047 0.5000 Uani D . . 2 1
F410 F 1.1764(6) 0.7727(6) 0.8484(5) 0.1220 0.5000 Uani D . . 2 1
F420 F 1.1379(6) 0.7127(8) 0.9356(4) 0.1282 0.5000 Uani D . . 2 1
F401 F 1.1539(6) 0.6735(7) 0.8236(4) 0.1211 0.5000 Uani D . . 2 2
F411 F 1.1779(5) 0.7770(5) 0.8946(5) 0.1155 0.5000 Uani D . . 2 2
F421 F 1.1168(6) 0.6461(6) 0.9185(5) 0.1270 0.5000 Uani D . . 2 2
F480 F 0.7862(5) 0.3376(5) 0.5457(3) 0.0748 0.5000 Uani D . . 3 1
F490 F 0.7941(6) 0.2817(4) 0.6395(3) 0.0874 0.5000 Uani D . . 3 1
F500 F 0.6600(4) 0.3565(5) 0.6035(3) 0.0748 0.5000 Uani D . . 3 1
F481 F 0.8230(5) 0.3028(4) 0.5723(3) 0.0803 0.5000 Uani D . . 3 2
F491 F 0.7393(6) 0.3035(4) 0.6546(3) 0.0703 0.5000 Uani D . . 3 2
F501 F 0.6754(5) 0.3674(5) 0.5692(3) 0.0823 0.5000 Uani D . . 3 2
H81 H 0.6371 0.2030 0.7117 0.0750 1.0000 Uiso R . . . .
H91 H 0.6434 0.1075 0.8096 0.0727 1.0000 Uiso R . . . .
H131 H 0.4190 -0.1604 0.8877 0.0685 1.0000 Uiso R . . . .
H151 H 0.3547 0.0697 0.9880 0.0617 1.0000 Uiso R . . . .
H173 H 0.4157 0.2200 0.9548 0.0928 1.0000 Uiso R . . . .
H172 H 0.4674 0.2345 0.8896 0.0921 1.0000 Uiso R . . . .
H171 H 0.3425 0.2283 0.8905 0.0923 1.0000 Uiso R . . . .
H181 H 0.3585 -0.0869 1.0390 0.1170 1.0000 Uiso R . . . .
H183 H 0.3716 -0.1746 0.9948 0.1173 1.0000 Uiso R . . . .
H182 H 0.2653 -0.1201 0.9908 0.1170 1.0000 Uiso R . . . .
H191 H 0.4750 -0.1500 0.7831 0.1040 1.0000 Uiso R . . . .
H193 H 0.5686 -0.0793 0.7884 0.1046 1.0000 Uiso R . . . .
H192 H 0.4679 -0.0522 0.7455 0.1040 1.0000 Uiso R . . . .
H221 H 0.3918 0.0710 0.5582 0.1156 1.0000 Uiso R . . . .
H222 H 0.4641 0.0691 0.6247 0.1153 1.0000 Uiso R . . . .
H223 H 0.3384 0.0722 0.6241 0.1151 1.0000 Uiso R . . . .
H231 H 0.3432 0.2154 0.5110 0.1026 1.0000 Uiso R . . . .
H252 H 0.3768 0.4475 0.4784 0.2018 1.0000 Uiso R . . . .
H251 H 0.3270 0.3524 0.4500 0.2022 1.0000 Uiso R . . . .
H253 H 0.2604 0.4214 0.4911 0.2022 1.0000 Uiso R . . . .
H261 H 0.4052 0.4577 0.6002 0.1098 1.0000 Uiso R . . . .
H281 H 0.4766 0.4673 0.7100 0.1319 1.0000 Uiso R . . . .
H282 H 0.4437 0.3821 0.7527 0.1319 1.0000 Uiso R . . . .
H283 H 0.5564 0.3846 0.7278 0.1326 1.0000 Uiso R . . . .
H341 H 0.7282 0.8173 0.8118 0.0470 1.0000 Uiso R . . . .
H361 H 0.9619 0.6289 0.7999 0.0560 1.0000 Uiso R . . . .
H381 H 1.0095 0.8600 0.9081 0.0589 1.0000 Uiso R . . . .
H451 H 0.7067 0.4748 0.6915 0.0448 1.0000 Uiso R . . . .
H511 H 0.9386 0.4398 0.5733 0.0553 1.0000 Uiso R . . . .
H531 H 0.9295 0.6700 0.6854 0.0562 1.0000 Uiso R . . . .
H11 H 0.2722 0.0835 0.7832 0.0540 0.108(11) Uiso R . P 1 -3
H12 H 0.2278 0.0835 0.7168 0.0540 0.108(11) Uiso R . P 1 -3
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 3_556 Ir1 H12 3_556 101.0 no
C6 3_556 Ir1 H11 3_556 78.6 no
H12 3_556 Ir1 H11 3_556 69.0 no
C6 3_556 Ir1 N4 . 90.25(12) yes
H12 3_556 Ir1 N4 . 145.5 no
H11 3_556 Ir1 N4 . 145.5 no
C6 3_556 Ir1 C6 . 179.5(2) yes
H12 3_556 Ir1 C6 . 78.6 no
H11 3_556 Ir1 C6 . 101.0 no
N4 . Ir1 C6 . 90.25(12) yes
C6 3_556 Ir1 H11 . 101.0 no
H11 3_556 Ir1 H11 . 69.0 no
N4 . Ir1 H11 . 145.5 no
C6 . Ir1 H11 . 78.6 no
C6 3_556 Ir1 H12 . 78.6 no
H12 3_556 Ir1 H12 . 69.0 no
N4 . Ir1 H12 . 145.5 no
C6 . Ir1 H12 . 101.0 no
H11 . Ir1 H12 . 69.0 no
C6 3_556 Ir1 N2 . 89.75(12) yes
C6 3_556 Ir1 N4 . 90.25(12) yes
N2 . Ir1 N4 . 179.994 yes
C6 3_556 Ir1 C6 . 179.5(2) yes
N2 . Ir1 C6 . 89.75(12) yes
N4 . Ir1 C6 . 90.25(12) yes
C6 3_556 Ir1 N4 . 90.25(12) yes
C6 3_556 Ir1 C6 . 179.5(2) yes
N4 . Ir1 C6 . 90.25(12) yes
C6 3_556 Ir1 Cl59 . 89.75(12) yes
N4 . Ir1 Cl59 . 179.994 yes
C6 . Ir1 Cl59 . 89.75(12) yes
Ir1 . N2 N3 . 179.988 yes
Ir1 . N4 N5 . 179.989 yes
Ir1 . C6 N7 . 128.3(3) yes
Ir1 . C6 N10 . 127.5(3) yes
N7 . C6 N10 . 104.2(3) yes
C6 . N7 C8 . 110.6(4) yes
C6 . N7 C20 . 124.9(4) yes
C8 . N7 C20 . 124.3(4) yes
N7 . C8 C9 . 107.4(4) yes
N7 . C8 H81 . 125.8 no
C9 . C8 H81 . 126.8 no
C8 . C9 N10 . 106.2(4) yes
C8 . C9 H91 . 126.9 no
N10 . C9 H91 . 127.0 no
C9 . N10 C6 . 111.6(4) yes
C9 . N10 C11 . 124.2(4) yes
C6 . N10 C11 . 124.1(3) yes
N10 . C11 C12 . 117.9(4) yes
N10 . C11 C16 . 118.7(4) yes
C12 . C11 C16 . 123.3(4) yes
C11 . C12 C13 . 117.3(4) yes
C11 . C12 C19 . 122.1(5) yes
C13 . C12 C19 . 120.6(5) yes
C12 . C13 C14 . 121.7(5) yes
C12 . C13 H131 . 118.6 no
C14 . C13 H131 . 119.7 no
C13 . C14 C15 . 118.4(5) yes
C13 . C14 C18 . 120.5(5) yes
C15 . C14 C18 . 121.1(5) yes
C14 . C15 C16 . 122.5(5) yes
C14 . C15 H151 . 118.7 no
C16 . C15 H151 . 118.7 no
C15 . C16 C11 . 116.6(4) yes
C15 . C16 C17 . 121.1(5) yes
C11 . C16 C17 . 122.3(5) yes
C16 . C17 H173 . 108.1 no
C16 . C17 H172 . 111.1 no
H173 . C17 H172 . 109.5 no
C16 . C17 H171 . 109.3 no
H173 . C17 H171 . 108.8 no
H172 . C17 H171 . 110.0 no
C14 . C18 H181 . 109.5 no
C14 . C18 H183 . 107.9 no
H181 . C18 H183 . 110.8 no
C14 . C18 H182 . 109.7 no
H181 . C18 H182 . 108.6 no
H183 . C18 H182 . 110.4 no
C12 . C19 H191 . 109.8 no
C12 . C19 H193 . 107.9 no
H191 . C19 H193 . 109.2 no
C12 . C19 H192 . 110.9 no
H191 . C19 H192 . 111.8 no
H193 . C19 H192 . 107.1 no
N7 . C20 C21 . 118.4(5) yes
N7 . C20 C27 . 118.7(5) yes
C21 . C20 C27 . 122.9(5) yes
C20 . C21 C22 . 121.7(5) yes
C20 . C21 C23 . 117.4(6) yes
C22 . C21 C23 . 120.9(6) yes
C21 . C22 H221 . 109.1 no
C21 . C22 H222 . 109.7 no
H221 . C22 H222 . 109.6 no
C21 . C22 H223 . 109.4 no
H221 . C22 H223 . 109.0 no
H222 . C22 H223 . 109.9 no
C21 . C23 C24 . 122.8(7) yes
C21 . C23 H231 . 118.5 no
C24 . C23 H231 . 118.7 no
C23 . C24 C25 . 120.7(8) yes
C23 . C24 C26 . 117.8(6) yes
C25 . C24 C26 . 121.5(9) yes
C24 . C25 H252 . 108.9 no
C24 . C25 H251 . 107.7 no
H252 . C25 H251 . 111.5 no
C24 . C25 H253 . 107.5 no
H252 . C25 H253 . 109.7 no
H251 . C25 H253 . 111.4 no
C24 . C26 C27 . 122.3(7) yes
C24 . C26 H261 . 118.9 no
C27 . C26 H261 . 118.8 no
C26 . C27 C20 . 116.8(6) yes
C26 . C27 C28 . 121.2(7) yes
C20 . C27 C28 . 122.0(6) yes
C27 . C28 H281 . 111.2 no
C27 . C28 H282 . 109.5 no
H281 . C28 H282 . 109.6 no
C27 . C28 H283 . 109.2 no
H281 . C28 H283 . 109.3 no
H282 . C28 H283 . 108.1 no
F29 . C30 F31 . 105.5(4) yes
F29 . C30 F32 . 106.7(4) yes
F31 . C30 F32 . 104.6(4) yes
F29 . C30 C33 . 113.2(4) yes
F31 . C30 C33 . 113.1(4) yes
F32 . C30 C33 . 113.1(4) yes
C30 . C33 C34 . 118.3(4) yes
C30 . C33 C38 . 121.0(4) yes
C34 . C33 C38 . 120.6(4) yes
C33 . C34 C35 . 122.8(4) yes
C33 . C34 H341 . 116.0 no
C35 . C34 H341 . 121.2 no
C34 . C35 C36 . 115.2(4) yes
C34 . C35 B43 . 120.8(3) yes
C36 . C35 B43 . 123.9(4) yes
C35 . C36 C37 . 122.3(4) yes
C35 . C36 H361 . 118.7 no
C37 . C36 H361 . 119.0 no
C36 . C37 C38 . 120.9(4) yes
C36 . C37 C39 . 119.7(4) yes
C38 . C37 C39 . 119.4(4) yes
C37 . C38 C33 . 118.1(4) yes
C37 . C38 H381 . 119.6 no
C33 . C38 H381 . 122.3 no
C37 . C39 F400 . 117.5(4) yes
C37 . C39 F410 . 108.9(5) yes
F400 . C39 F410 . 105.42(6) yes
C37 . C39 F420 . 113.4(5) yes
F400 . C39 F420 . 105.43(6) yes
F410 . C39 F420 . 105.40(6) yes
C37 . C39 F401 . 111.5(5) yes
C37 . C39 F411 . 116.9(4) yes
F401 . C39 F411 . 105.44(6) yes
C37 . C39 F421 . 111.4(5) yes
F401 . C39 F421 . 105.40(6) yes
F411 . C39 F421 . 105.43(6) yes
C44 3_656 B43 C35 3_656 112.77(19) yes
C44 3_656 B43 C35 . 104.19(18) yes
C35 3_656 B43 C35 . 110.8(4) yes
C44 3_656 B43 C44 . 112.4(5) yes
C35 3_656 B43 C44 . 104.19(18) yes
C35 . B43 C44 . 112.77(19) yes
B43 . C44 C45 . 121.9(3) yes
B43 . C44 C53 . 122.9(4) yes
C45 . C44 C53 . 115.0(4) yes
C44 . C45 C46 . 122.8(4) yes
C44 . C45 H451 . 118.1 no
C46 . C45 H451 . 119.1 no
C45 . C46 C47 . 119.3(3) yes
C45 . C46 C51 . 120.8(4) yes
C47 . C46 C51 . 119.9(4) yes
C46 . C47 F480 . 110.8(4) yes
C46 . C47 F490 . 114.8(4) yes
F480 . C47 F490 . 105.42(6) yes
C46 . C47 F500 . 114.2(4) yes
F480 . C47 F500 . 105.38(6) yes
F490 . C47 F500 . 105.43(6) yes
C46 . C47 F481 . 114.7(4) yes
C46 . C47 F491 . 110.9(4) yes
F481 . C47 F491 . 105.42(6) yes
C46 . C47 F501 . 114.1(4) yes
F481 . C47 F501 . 105.47(6) yes
F491 . C47 F501 . 105.41(6) yes
C46 . C51 C52 . 118.2(4) yes
C46 . C51 H511 . 122.0 no
C52 . C51 H511 . 119.8 no
C51 . C52 C53 . 120.2(4) yes
C51 . C52 C54 . 119.7(4) yes
C53 . C52 C54 . 120.1(4) yes
C44 . C53 C52 . 122.9(4) yes
C44 . C53 H531 . 117.5 no
C52 . C53 H531 . 119.6 no
C52 . C54 F55 . 113.4(5) yes
C52 . C54 F56 . 113.5(5) yes
F55 . C54 F56 . 110.1(6) yes
C52 . C54 F57 . 111.6(6) yes
F55 . C54 F57 . 103.2(5) yes
F56 . C54 F57 . 104.3(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 C6 3_556 2.058(4) yes
Ir1 H12 3_556 1.284 no
Ir1 H11 3_556 1.284 no
Ir1 N4 . 1.927(9) yes
Ir1 C6 . 2.058(4) yes
Ir1 H11 . 1.284 no
Ir1 H12 . 1.284 no
Ir1 C6 3_556 2.058(4) yes
Ir1 N2 . 2.054(7) yes
Ir1 N4 . 1.927(9) yes
Ir1 C6 . 2.058(4) yes
Ir1 C6 3_556 2.058(4) yes
Ir1 N4 . 1.927(9) yes
Ir1 C6 . 2.058(4) yes
Ir1 Cl59 . 2.054(7) yes
N2 N3 . 0.983(17) yes
N4 N5 . 1.078(11) yes
C6 N7 . 1.356(5) yes
C6 N10 . 1.352(5) yes
N7 C8 . 1.389(6) yes
N7 C20 . 1.442(6) yes
C8 C9 . 1.335(8) yes
C8 H81 . 0.939 no
C9 N10 . 1.386(6) yes
C9 H91 . 0.934 no
N10 C11 . 1.447(6) yes
C11 C12 . 1.388(7) yes
C11 C16 . 1.391(7) yes
C12 C13 . 1.397(8) yes
C12 C19 . 1.515(7) yes
C13 C14 . 1.390(8) yes
C13 H131 . 0.952 no
C14 C15 . 1.383(8) yes
C14 C18 . 1.505(7) yes
C15 C16 . 1.397(7) yes
C15 H151 . 0.946 no
C16 C17 . 1.502(7) yes
C17 H173 . 0.958 no
C17 H172 . 0.979 no
C17 H171 . 0.975 no
C18 H181 . 0.969 no
C18 H183 . 0.946 no
C18 H182 . 0.956 no
C19 H191 . 0.962 no
C19 H193 . 0.953 no
C19 H192 . 0.974 no
C20 C21 . 1.387(8) yes
C20 C27 . 1.378(8) yes
C21 C22 . 1.513(10) yes
C21 C23 . 1.370(8) yes
C22 H221 . 0.977 no
C22 H222 . 0.981 no
C22 H223 . 0.979 no
C23 C24 . 1.382(11) yes
C23 H231 . 0.944 no
C24 C25 . 1.518(9) yes
C24 C26 . 1.373(12) yes
C25 H252 . 0.960 no
C25 H251 . 0.969 no
C25 H253 . 0.970 no
C26 C27 . 1.401(10) yes
C26 H261 . 0.932 no
C27 C28 . 1.520(10) yes
C28 H281 . 0.973 no
C28 H282 . 0.972 no
C28 H283 . 0.971 no
F29 C30 . 1.342(6) yes
C30 F31 . 1.331(6) yes
C30 F32 . 1.332(6) yes
C30 C33 . 1.488(7) yes
C33 C34 . 1.385(6) yes
C33 C38 . 1.382(7) yes
C34 C35 . 1.405(6) yes
C34 H341 . 0.944 no
C35 C36 . 1.401(6) yes
C35 B43 . 1.640(5) yes
C36 C37 . 1.385(6) yes
C36 H361 . 0.949 no
C37 C38 . 1.391(7) yes
C37 C39 . 1.488(5) yes
C38 H381 . 0.930 no
C39 F400 . 1.311(5) yes
C39 F410 . 1.335(5) yes
C39 F420 . 1.321(5) yes
C39 F401 . 1.328(5) yes
C39 F411 . 1.310(5) yes
C39 F421 . 1.336(5) yes
B43 C44 3_656 1.642(5) yes
B43 C44 . 1.642(5) yes
C44 C45 . 1.398(6) yes
C44 C53 . 1.403(6) yes
C45 C46 . 1.393(6) yes
C45 H451 . 0.940 no
C46 C47 . 1.487(5) yes
C46 C51 . 1.380(6) yes
C47 F480 . 1.338(5) yes
C47 F490 . 1.317(5) yes
C47 F500 . 1.323(5) yes
C47 F481 . 1.316(5) yes
C47 F491 . 1.331(5) yes
C47 F501 . 1.316(5) yes
C51 C52 . 1.392(7) yes
C51 H511 . 0.955 no
C52 C53 . 1.394(6) yes
C52 C54 . 1.496(7) yes
C53 H531 . 0.942 no
C54 F55 . 1.315(8) yes
C54 F56 . 1.303(7) yes
C54 F57 . 1.342(9) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C28 H282 N5 126 0.97 2.48 3.149(8) yes
