#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001959.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_7001959
loop_
_publ_author_name
'Dastgir, Sarim'
'Coleman, Karl S.'
'Cowley, Andrew R.'
'Green, Malcolm L. H.'
_publ_section_title
;
 Stable crystalline annulated diaminocarbenes: coordination with
 rhodium(i), iridium(i) and catalytic hydroformylation studies
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7203
_journal_paper_doi               10.1039/b905729c
_journal_year                    2009
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C45 H54 Cl1 Ir N2 '
_chemical_formula_sum            'C45 H54 Cl Ir N2'
_chemical_formula_weight         850.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.6717(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6520(2)
_cell_length_b                   28.9269(3)
_cell_length_c                   11.7784(2)
_cell_measurement_reflns_used    39394
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3803.10(10)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.041
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39394
_diffrn_reflns_theta_full        27.476
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         5.136
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.615
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0769
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.002747
_refine_ls_structure_factor_coef F
_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:
0.214 0.256E-01 0.803E-02
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0475
_refine_ls_wR_factor_gt          0.0226
_refine_ls_wR_factor_ref         0.0226
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              37
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                6115
_reflns_number_total             8609
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b905729c.txt
_cod_data_source_block           (COD)IrBIAN-SIPr)Cl_7b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C45 H54 Cl1 Ir N2 '
_cod_database_code               7001959
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_occupancy
_atom_site_adp_type
Ir1 Ir 0.337256(11) 0.115754(4) 0.190006(10) 0.0147 1.0000 Uani
Cl1 Cl 0.26517(7) 0.18772(3) 0.10476(7) 0.0213 1.0000 Uani
C1 C 0.2451(3) 0.13371(10) 0.3098(3) 0.0145 1.0000 Uani
N1 N 0.1258(2) 0.14149(9) 0.2811(2) 0.0156 1.0000 Uani
C2 C 0.0909(3) 0.17105(11) 0.3691(3) 0.0165 1.0000 Uani
C3 C 0.2136(3) 0.18595(10) 0.4531(3) 0.0149 1.0000 Uani
N2 N 0.2963(2) 0.15389(9) 0.4157(2) 0.0148 1.0000 Uani
C4 C 0.0257(3) 0.14795(10) 0.4487(3) 0.0164 1.0000 Uani
C5 C -0.0859(3) 0.12816(13) 0.4260(3) 0.0257 1.0000 Uani
C6 C -0.1253(3) 0.11387(14) 0.5241(3) 0.0281 1.0000 Uani
C7 C -0.0596(3) 0.12199(13) 0.6398(3) 0.0272 1.0000 Uani
C8 C 0.2012(3) 0.17926(10) 0.5768(3) 0.0161 1.0000 Uani
C9 C 0.2694(3) 0.19437(11) 0.6854(3) 0.0209 1.0000 Uani
C10 C 0.2282(3) 0.18435(12) 0.7857(3) 0.0232 1.0000 Uani
C11 C 0.1248(3) 0.16001(12) 0.7773(3) 0.0241 1.0000 Uani
C12 C 0.0518(3) 0.14497(11) 0.6647(3) 0.0207 1.0000 Uani
C13 C 0.0937(3) 0.15565(11) 0.5671(3) 0.0181 1.0000 Uani
C14 C 0.0319(3) 0.12361(10) 0.1829(3) 0.0166 1.0000 Uani
C15 C -0.0418(3) 0.15501(11) 0.1020(3) 0.0187 1.0000 Uani
C16 C -0.1403(3) 0.13750(14) 0.0139(3) 0.0310 1.0000 Uani
C17 C -0.1648(4) 0.09093(15) 0.0073(4) 0.0373 1.0000 Uani
C18 C -0.0930(4) 0.06088(13) 0.0866(4) 0.0347 1.0000 Uani
C19 C 0.0067(3) 0.07593(11) 0.1768(3) 0.0227 1.0000 Uani
C20 C -0.0251(3) 0.20739(11) 0.1058(3) 0.0203 1.0000 Uani
C21 C -0.1222(3) 0.23091(13) 0.1498(3) 0.0305 1.0000 Uani
C22 C -0.0287(4) 0.22744(13) -0.0161(3) 0.0307 1.0000 Uani
C23 C 0.0780(3) 0.03999(12) 0.2624(3) 0.0280 1.0000 Uani
C24 C 0.0105(4) 0.02254(15) 0.3479(4) 0.0454 1.0000 Uani
C25 C 0.1095(4) -0.00142(13) 0.1953(4) 0.0374 1.0000 Uani
C26 C 0.4147(3) 0.14590(11) 0.4946(3) 0.0191 1.0000 Uani
C27 C 0.5076(3) 0.17684(12) 0.4944(3) 0.0219 1.0000 Uani
C28 C 0.6178(3) 0.16964(15) 0.5779(3) 0.0331 1.0000 Uani
C29 C 0.6349(3) 0.13378(16) 0.6582(3) 0.0380 1.0000 Uani
C30 C 0.5423(3) 0.10365(14) 0.6565(3) 0.0313 1.0000 Uani
C31 C 0.4296(3) 0.10897(12) 0.5754(3) 0.0225 1.0000 Uani
C32 C 0.4914(3) 0.21695(11) 0.4082(3) 0.0209 1.0000 Uani
C33 C 0.5081(3) 0.26296(13) 0.4749(3) 0.0307 1.0000 Uani
C34 C 0.5760(4) 0.21358(13) 0.3305(3) 0.0319 1.0000 Uani
C35 C 0.3317(3) 0.07442(12) 0.5764(3) 0.0246 1.0000 Uani
C36 C 0.3123(4) 0.07006(13) 0.6990(3) 0.0340 1.0000 Uani
C37 C 0.3595(4) 0.02629(13) 0.5362(3) 0.0355 1.0000 Uani
C38 C 0.4749(3) 0.07426(11) 0.2963(3) 0.0213 1.0000 Uani
C39 C 0.3819(3) 0.04511(11) 0.2315(3) 0.0217 1.0000 Uani
C40 C 0.3914(3) 0.01631(11) 0.1272(3) 0.0254 1.0000 Uani
C41 C 0.3387(4) 0.04141(12) 0.0092(3) 0.0302 1.0000 Uani
C42 C 0.3553(3) 0.09314(12) 0.0214(3) 0.0219 1.0000 Uani
C43 C 0.4611(3) 0.11556(13) 0.0804(3) 0.0235 1.0000 Uani
C44 C 0.5785(3) 0.09109(13) 0.1387(3) 0.0295 1.0000 Uani
C45 C 0.5932(3) 0.08145(12) 0.2704(3) 0.0269 1.0000 Uani
H1 H 0.482(3) 0.0800(13) 0.374(3) 0.022(9) 1.0000 Uiso
H2 H 0.330(4) 0.0338(14) 0.271(3) 0.030(10) 1.0000 Uiso
H3 H 0.299(3) 0.1112(13) -0.032(3) 0.022(9) 1.0000 Uiso
H4 H 0.467(4) 0.1481(16) 0.068(4) 0.043(12) 1.0000 Uiso
H21 H 0.0344 0.1951 0.3242 0.0196 1.0000 Uiso
H31 H 0.2429 0.2184 0.4512 0.0175 1.0000 Uiso
H51 H -0.1380 0.1239 0.3429 0.0312 1.0000 Uiso
H61 H -0.2036 0.0973 0.5086 0.0346 1.0000 Uiso
H71 H -0.0908 0.1116 0.7062 0.0352 1.0000 Uiso
H91 H 0.3455 0.2118 0.6941 0.0246 1.0000 Uiso
H101 H 0.2765 0.1955 0.8655 0.0273 1.0000 Uiso
H111 H 0.1008 0.1529 0.8504 0.0305 1.0000 Uiso
H161 H -0.1932 0.1591 -0.0446 0.0349 1.0000 Uiso
H171 H -0.2354 0.0789 -0.0558 0.0421 1.0000 Uiso
H181 H -0.1125 0.0271 0.0798 0.0420 1.0000 Uiso
H201 H 0.0558 0.2136 0.1619 0.0228 1.0000 Uiso
H211 H -0.1099 0.2652 0.1518 0.0345 1.0000 Uiso
H212 H -0.1171 0.2196 0.2314 0.0345 1.0000 Uiso
H213 H -0.2029 0.2233 0.0951 0.0345 1.0000 Uiso
H221 H -0.0174 0.2617 -0.0095 0.0353 1.0000 Uiso
H222 H -0.1079 0.2203 -0.0742 0.0353 1.0000 Uiso
H223 H 0.0369 0.2134 -0.0439 0.0353 1.0000 Uiso
H231 H 0.1531 0.0557 0.3094 0.0355 1.0000 Uiso
H241 H 0.0604 -0.0010 0.4025 0.0608 1.0000 Uiso
H242 H -0.0062 0.0491 0.3953 0.0608 1.0000 Uiso
H243 H -0.0669 0.0081 0.3018 0.0608 1.0000 Uiso
H251 H 0.1563 -0.0246 0.2535 0.0469 1.0000 Uiso
H252 H 0.1585 0.0094 0.1434 0.0469 1.0000 Uiso
H253 H 0.0341 -0.0161 0.1455 0.0469 1.0000 Uiso
H281 H 0.6861 0.1909 0.5798 0.0396 1.0000 Uiso
H291 H 0.7147 0.1296 0.7180 0.0441 1.0000 Uiso
H301 H 0.5565 0.0775 0.7145 0.0378 1.0000 Uiso
H321 H 0.4077 0.2154 0.3543 0.0250 1.0000 Uiso
H331 H 0.4971 0.2890 0.4170 0.0363 1.0000 Uiso
H332 H 0.5905 0.2644 0.5313 0.0363 1.0000 Uiso
H333 H 0.4475 0.2656 0.5199 0.0363 1.0000 Uiso
H341 H 0.5626 0.2406 0.2751 0.0404 1.0000 Uiso
H342 H 0.6609 0.2138 0.3819 0.0404 1.0000 Uiso
H343 H 0.5600 0.1842 0.2837 0.0404 1.0000 Uiso
H351 H 0.2570 0.0867 0.5194 0.0299 1.0000 Uiso
H361 H 0.2474 0.0471 0.6957 0.0438 1.0000 Uiso
H362 H 0.3883 0.0595 0.7573 0.0438 1.0000 Uiso
H363 H 0.2887 0.1008 0.7240 0.0438 1.0000 Uiso
H371 H 0.2934 0.0045 0.5380 0.0446 1.0000 Uiso
H372 H 0.4367 0.0148 0.5908 0.0446 1.0000 Uiso
H373 H 0.3666 0.0282 0.4537 0.0446 1.0000 Uiso
H401 H 0.4778 0.0095 0.1367 0.0328 1.0000 Uiso
H402 H 0.3470 -0.0133 0.1262 0.0328 1.0000 Uiso
H411 H 0.3794 0.0299 -0.0494 0.0373 1.0000 Uiso
H412 H 0.2511 0.0345 -0.0203 0.0373 1.0000 Uiso
H441 H 0.6463 0.1110 0.1318 0.0382 1.0000 Uiso
H442 H 0.5801 0.0611 0.0971 0.0382 1.0000 Uiso
H451 H 0.6350 0.1083 0.3180 0.0322 1.0000 Uiso
H452 H 0.6430 0.0530 0.2942 0.0322 1.0000 Uiso
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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ir1 . C1 . 82.97(8) yes
Cl1 . Ir1 . C38 . 150.95(10) yes
C1 . Ir1 . C38 . 101.16(12) yes
Cl1 . Ir1 . C39 . 167.92(10) yes
C1 . Ir1 . C39 . 102.98(12) yes
C38 . Ir1 . C39 . 38.94(14) yes
Cl1 . Ir1 . C42 . 89.58(9) yes
C1 . Ir1 . C42 . 155.55(13) yes
C38 . Ir1 . C42 . 96.64(13) yes
C39 . Ir1 . C42 . 80.71(13) yes
Cl1 . Ir1 . C43 . 88.04(10) yes
C1 . Ir1 . C43 . 163.51(14) yes
C38 . Ir1 . C43 . 80.26(13) yes
C39 . Ir1 . C43 . 88.51(13) yes
C42 . Ir1 . C43 . 37.22(13) yes
Ir1 . C1 . N1 . 124.6(2) yes
Ir1 . C1 . N2 . 124.1(2) yes
N1 . C1 . N2 . 108.0(2) yes
C1 . N1 . C2 . 112.8(2) yes
C1 . N1 . C14 . 129.1(2) yes
C2 . N1 . C14 . 118.0(2) yes
N1 . C2 . C3 . 102.6(2) yes
N1 . C2 . C4 . 117.5(3) yes
C3 . C2 . C4 . 105.2(2) yes
N1 . C2 . H21 . 107.609 no
C3 . C2 . H21 . 119.454 no
C4 . C2 . H21 . 105.196 no
C2 . C3 . N2 . 101.2(2) yes
C2 . C3 . C8 . 104.7(2) yes
N2 . C3 . C8 . 116.9(2) yes
C2 . C3 . H31 . 120.295 no
N2 . C3 . H31 . 108.823 no
C8 . C3 . H31 . 105.603 no
C1 . N2 . C3 . 113.0(2) yes
C1 . N2 . C26 . 127.7(3) yes
C3 . N2 . C26 . 119.2(2) yes
C2 . C4 . C5 . 132.5(3) yes
C2 . C4 . C13 . 107.6(3) yes
C5 . C4 . C13 . 119.2(3) yes
C4 . C5 . C6 . 118.1(3) yes
C4 . C5 . H51 . 120.931 no
C6 . C5 . H51 . 120.931 no
C5 . C6 . C7 . 122.5(3) yes
C5 . C6 . H61 . 118.775 no
C7 . C6 . H61 . 118.775 no
C6 . C7 . C12 . 120.2(3) yes
C6 . C7 . H71 . 119.916 no
C12 . C7 . H71 . 119.916 no
C3 . C8 . C9 . 131.8(3) yes
C3 . C8 . C13 . 108.3(3) yes
C9 . C8 . C13 . 119.8(3) yes
C8 . C9 . C10 . 117.8(3) yes
C8 . C9 . H91 . 121.117 no
C10 . C9 . H91 . 121.117 no
C9 . C10 . C11 . 122.7(3) yes
C9 . C10 . H101 . 118.652 no
C11 . C10 . H101 . 118.652 no
C10 . C11 . C12 . 120.1(3) yes
C10 . C11 . H111 . 119.945 no
C12 . C11 . H111 . 119.945 no
C7 . C12 . C11 . 127.3(3) yes
C7 . C12 . C13 . 116.6(3) yes
C11 . C12 . C13 . 116.1(3) yes
C4 . C13 . C8 . 113.1(3) yes
C4 . C13 . C12 . 123.1(3) yes
C8 . C13 . C12 . 123.5(3) yes
N1 . C14 . C15 . 119.0(3) yes
N1 . C14 . C19 . 119.5(3) yes
C15 . C14 . C19 . 121.2(3) yes
C14 . C15 . C16 . 118.4(3) yes
C14 . C15 . C20 . 124.7(3) yes
C16 . C15 . C20 . 116.8(3) yes
C15 . C16 . C17 . 120.5(4) yes
C15 . C16 . H161 . 119.734 no
C17 . C16 . H161 . 119.734 no
C16 . C17 . C18 . 120.5(4) yes
C16 . C17 . H171 . 119.774 no
C18 . C17 . H171 . 119.774 no
C17 . C18 . C19 . 122.1(3) yes
C17 . C18 . H181 . 118.955 no
C19 . C18 . H181 . 118.955 no
C14 . C19 . C18 . 117.3(3) yes
C14 . C19 . C23 . 124.8(3) yes
C18 . C19 . C23 . 117.9(3) yes
C15 . C20 . C21 . 110.5(3) yes
C15 . C20 . C22 . 112.2(3) yes
C21 . C20 . C22 . 108.9(3) yes
C15 . C20 . H201 . 106.694 no
C21 . C20 . H201 . 110.117 no
C22 . C20 . H201 . 108.426 no
C20 . C21 . H211 . 109.467 no
C20 . C21 . H212 . 109.467 no
H211 . C21 . H212 . 109.476 no
C20 . C21 . H213 . 109.467 no
H211 . C21 . H213 . 109.476 no
H212 . C21 . H213 . 109.476 no
C20 . C22 . H221 . 109.467 no
C20 . C22 . H222 . 109.467 no
H221 . C22 . H222 . 109.476 no
C20 . C22 . H223 . 109.466 no
H221 . C22 . H223 . 109.476 no
H222 . C22 . H223 . 109.476 no
C19 . C23 . C24 . 112.1(3) yes
C19 . C23 . C25 . 111.0(3) yes
C24 . C23 . C25 . 108.9(3) yes
C19 . C23 . H231 . 106.434 no
C24 . C23 . H231 . 108.557 no
C25 . C23 . H231 . 109.753 no
C23 . C24 . H241 . 109.467 no
C23 . C24 . H242 . 109.467 no
H241 . C24 . H242 . 109.476 no
C23 . C24 . H243 . 109.467 no
H241 . C24 . H243 . 109.476 no
H242 . C24 . H243 . 109.476 no
C23 . C25 . H251 . 109.467 no
C23 . C25 . H252 . 109.466 no
H251 . C25 . H252 . 109.476 no
C23 . C25 . H253 . 109.467 no
H251 . C25 . H253 . 109.476 no
H252 . C25 . H253 . 109.476 no
N2 . C26 . C27 . 119.4(3) yes
N2 . C26 . C31 . 117.8(3) yes
C27 . C26 . C31 . 122.6(3) yes
C26 . C27 . C28 . 117.3(3) yes
C26 . C27 . C32 . 122.7(3) yes
C28 . C27 . C32 . 120.0(3) yes
C27 . C28 . C29 . 121.3(4) yes
C27 . C28 . H281 . 119.342 no
C29 . C28 . H281 . 119.342 no
C28 . C29 . C30 . 120.4(3) yes
C28 . C29 . H291 . 119.808 no
C30 . C29 . H291 . 119.808 no
C29 . C30 . C31 . 121.2(3) yes
C29 . C30 . H301 . 119.381 no
C31 . C30 . H301 . 119.381 no
C26 . C31 . C30 . 117.2(3) yes
C26 . C31 . C35 . 123.9(3) yes
C30 . C31 . C35 . 118.9(3) yes
C27 . C32 . C33 . 110.4(3) yes
C27 . C32 . C34 . 111.9(3) yes
C33 . C32 . C34 . 110.7(3) yes
C27 . C32 . H321 . 107.570 no
C33 . C32 . H321 . 108.843 no
C34 . C32 . H321 . 107.206 no
C32 . C33 . H331 . 109.467 no
C32 . C33 . H332 . 109.466 no
H331 . C33 . H332 . 109.476 no
C32 . C33 . H333 . 109.467 no
H331 . C33 . H333 . 109.476 no
H332 . C33 . H333 . 109.476 no
C32 . C34 . H341 . 109.467 no
C32 . C34 . H342 . 109.466 no
H341 . C34 . H342 . 109.475 no
C32 . C34 . H343 . 109.467 no
H341 . C34 . H343 . 109.476 no
H342 . C34 . H343 . 109.476 no
C31 . C35 . C36 . 112.1(3) yes
C31 . C35 . C37 . 111.7(3) yes
C36 . C35 . C37 . 108.5(3) yes
C31 . C35 . H351 . 105.811 no
C36 . C35 . H351 . 109.106 no
C37 . C35 . H351 . 109.581 no
C35 . C36 . H361 . 109.467 no
C35 . C36 . H362 . 109.467 no
H361 . C36 . H362 . 109.476 no
C35 . C36 . H363 . 109.467 no
H361 . C36 . H363 . 109.476 no
H362 . C36 . H363 . 109.476 no
C35 . C37 . H371 . 109.467 no
C35 . C37 . H372 . 109.467 no
H371 . C37 . H372 . 109.476 no
C35 . C37 . H373 . 109.467 no
H371 . C37 . H373 . 109.476 no
H372 . C37 . H373 . 109.476 no
Ir1 . C38 . C39 . 71.54(19) yes
Ir1 . C38 . C45 . 112.7(2) yes
C39 . C38 . C45 . 125.3(3) yes
Ir1 . C38 . H1 . 109(2) no
C39 . C38 . H1 . 119(2) no
C45 . C38 . H1 . 111(2) no
Ir1 . C39 . C38 . 69.52(18) yes
Ir1 . C39 . C40 . 114.3(2) yes
C38 . C39 . C40 . 122.9(3) yes
Ir1 . C39 . H2 . 107(2) no
C38 . C39 . H2 . 117(2) no
C40 . C39 . H2 . 115(2) no
C39 . C40 . C41 . 111.8(3) yes
C39 . C40 . H401 . 108.878 no
C41 . C40 . H401 . 108.878 no
C39 . C40 . H402 . 108.878 no
C41 . C40 . H402 . 108.878 no
H401 . C40 . H402 . 109.467 no
C40 . C41 . C42 . 112.1(3) yes
C40 . C41 . H411 . 108.816 no
C42 . C41 . H411 . 108.816 no
C40 . C41 . H412 . 108.816 no
C42 . C41 . H412 . 108.816 no
H411 . C41 . H412 . 109.467 no
Ir1 . C42 . C41 . 110.1(2) yes
Ir1 . C42 . C43 . 72.83(18) yes
C41 . C42 . C43 . 125.5(3) yes
Ir1 . C42 . H3 . 103(2) no
C41 . C42 . H3 . 116(2) no
C43 . C42 . H3 . 115(2) no
Ir1 . C43 . C42 . 69.94(17) yes
Ir1 . C43 . C44 . 113.2(2) yes
C42 . C43 . C44 . 124.3(3) yes
Ir1 . C43 . H4 . 100(3) no
C42 . C43 . H4 . 118(3) no
C44 . C43 . H4 . 116(3) no
C43 . C44 . C45 . 111.5(3) yes
C43 . C44 . H441 . 108.954 no
C45 . C44 . H441 . 108.954 no
C43 . C44 . H442 . 108.954 no
C45 . C44 . H442 . 108.954 no
H441 . C44 . H442 . 109.467 no
C38 . C45 . C44 . 112.6(3) yes
C38 . C45 . H451 . 108.679 no
C44 . C45 . H451 . 108.679 no
C38 . C45 . H452 . 108.679 no
C44 . C45 . H452 . 108.679 no
H451 . C45 . H452 . 109.467 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . Cl1 . 2.3587(7) yes
Ir1 . C1 . 2.070(3) yes
Ir1 . C38 . 2.104(3) yes
Ir1 . C39 . 2.131(3) yes
Ir1 . C42 . 2.158(3) yes
Ir1 . C43 . 2.195(3) yes
C1 . N1 . 1.353(4) yes
C1 . N2 . 1.351(4) yes
N1 . C2 . 1.487(4) yes
N1 . C14 . 1.441(4) yes
C2 . C3 . 1.548(4) yes
C2 . C4 . 1.520(4) yes
C2 . H21 . 1.000 no
C3 . N2 . 1.492(4) yes
C3 . C8 . 1.517(4) yes
C3 . H31 . 1.000 no
N2 . C26 . 1.444(4) yes
C4 . C5 . 1.376(4) yes
C4 . C13 . 1.411(4) yes
C5 . C6 . 1.420(5) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.379(5) yes
C6 . H61 . 1.000 no
C7 . C12 . 1.411(5) yes
C7 . H71 . 1.000 no
C8 . C9 . 1.369(4) yes
C8 . C13 . 1.403(4) yes
C9 . C10 . 1.427(4) yes
C9 . H91 . 1.000 no
C10 . C11 . 1.374(5) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.423(5) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.405(4) yes
C14 . C15 . 1.414(4) yes
C14 . C19 . 1.408(4) yes
C15 . C16 . 1.403(5) yes
C15 . C20 . 1.527(5) yes
C16 . C17 . 1.375(5) yes
C16 . H161 . 1.000 no
C17 . C18 . 1.371(6) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.400(5) yes
C18 . H181 . 1.000 no
C19 . C23 . 1.519(5) yes
C20 . C21 . 1.532(5) yes
C20 . C22 . 1.538(5) yes
C20 . H201 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
C23 . C24 . 1.531(5) yes
C23 . C25 . 1.536(5) yes
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . C27 . 1.406(5) yes
C26 . C31 . 1.408(4) yes
C27 . C28 . 1.391(5) yes
C27 . C32 . 1.518(5) yes
C28 . C29 . 1.379(6) yes
C28 . H281 . 1.000 no
C29 . C30 . 1.383(6) yes
C29 . H291 . 1.000 no
C30 . C31 . 1.393(5) yes
C30 . H301 . 1.000 no
C31 . C35 . 1.519(5) yes
C32 . C33 . 1.529(5) yes
C32 . C34 . 1.529(5) yes
C32 . H321 . 1.000 no
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C33 . H333 . 1.000 no
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C34 . H343 . 1.000 no
C35 . C36 . 1.529(5) yes
C35 . C37 . 1.535(5) yes
C35 . H351 . 1.000 no
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C36 . H363 . 1.000 no
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C37 . H373 . 1.000 no
C38 . C39 . 1.412(5) yes
C38 . C45 . 1.509(5) yes
C38 . H1 . 0.91(4) no
C39 . C40 . 1.514(5) yes
C39 . H2 . 0.93(4) no
C40 . C41 . 1.533(5) yes
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C41 . C42 . 1.510(5) yes
C41 . H411 . 1.000 no
C41 . H412 . 1.000 no
C42 . C43 . 1.390(5) yes
C42 . H3 . 0.93(4) no
C43 . C44 . 1.518(5) yes
C43 . H4 . 0.96(5) no
C44 . C45 . 1.536(5) yes
C44 . H441 . 1.000 no
C44 . H442 . 1.000 no
C45 . H451 . 1.000 no
C45 . H452 . 1.000 no
