#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:36:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180147 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/44/7104484.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_7104484
loop_
_publ_author_name
'Young, Kenneth J H'
'Oxgaard, Jonas'
'Ess, Daniel H'
'Meier, Steven K'
'Stewart, Timothy'
'Goddard, 3rd, William A'
'Periana, Roy A'
_publ_section_title
;
 Experimental realization of catalytic CH4 hydroxylation predicted for
 an iridium NNC pincer complex, demonstrating thermal, protic, and
 oxidant stability.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3270
_journal_page_last               3272
_journal_paper_doi               10.1039/b823303a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C57 H66 Cl4 Ir2 N4'
_chemical_formula_weight         1333.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 104.947(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9695(11)
_cell_length_b                   29.356(3)
_cell_length_c                   16.8671(15)
_cell_measurement_reflns_used    13971
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.39
_cell_volume                     6204.6(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36987
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    4.493
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing,R.H. Acta_Crystallogr.1995,A51,33'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.663
_refine_diff_density_min         -2.400
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.00085(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         13971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0723P)²+53.6893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                9719
_reflns_number_total             13971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823303a.txt
_cod_data_source_block           tj5m_1-cl
_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      P2(1)/n
_cod_database_code               7104484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.49755(3) 0.915748(13) 0.67901(3) 0.02520(13) Uani 1 1 d . . .
Ir2 Ir 0.01737(3) 0.184167(14) 0.41649(3) 0.02771(13) Uani 1 1 d . . .
Cl1 Cl 0.4272(2) 0.85185(10) 0.58349(19) 0.0400(7) Uani 1 1 d . . .
Cl2 Cl 0.0074(2) 0.24422(10) 0.5181(2) 0.0434(7) Uani 1 1 d . . .
Cl3 Cl 0.0810(5) 0.2557(2) 0.7702(4) 0.121(2) Uani 1 1 d . . .
Cl4 Cl 0.1856(6) 0.1690(2) 0.7866(3) 0.131(3) Uani 1 1 d . . .
N1 N 0.4175(6) 0.8939(3) 0.7584(5) 0.0249(18) Uani 1 1 d . . .
N2 N 0.6086(6) 0.8691(3) 0.7564(5) 0.0242(18) Uani 1 1 d . . .
N3 N -0.0473(6) 0.1384(3) 0.4920(6) 0.0280(19) Uani 1 1 d . . .
N4 N 0.1494(6) 0.1593(3) 0.4964(5) 0.0246(18) Uani 1 1 d . . .
C1 C 0.3555(8) 0.9516(3) 0.6386(7) 0.027(2) Uani 1 1 d . . .
C2 C 0.3196(9) 0.9820(4) 0.5726(7) 0.034(3) Uani 1 1 d . . .
H2 H 0.3650 0.9896 0.5384 0.041 Uiso 1 1 calc R . .
C3 C 0.2187(9) 1.0009(4) 0.5572(7) 0.035(3) Uani 1 1 d . . .
H3 H 0.1973 1.0215 0.5126 0.041 Uiso 1 1 calc R . .
C4 C 0.1476(9) 0.9913(4) 0.6030(7) 0.036(3) Uani 1 1 d . . .
H4 H 0.0782 1.0044 0.5898 0.043 Uiso 1 1 calc R . .
C5 C 0.1809(9) 0.9619(4) 0.6692(7) 0.035(3) Uani 1 1 d . . .
H5 H 0.1339 0.9548 0.7023 0.042 Uiso 1 1 calc R . .
C6 C 0.2844(8) 0.9423(3) 0.6879(6) 0.025(2) Uani 1 1 d . . .
C7 C 0.3198(8) 0.9106(3) 0.7562(6) 0.026(2) Uani 1 1 d . . .
C8 C 0.2666(8) 0.8973(4) 0.8135(7) 0.032(2) Uani 1 1 d . . .
H8 H 0.1975 0.9093 0.8099 0.039 Uiso 1 1 calc R . .
C9 C 0.3105(9) 0.8675(4) 0.8752(8) 0.039(3) Uani 1 1 d . . .
C10 C 0.4118(9) 0.8500(4) 0.8766(8) 0.037(3) Uani 1 1 d . . .
H10 H 0.4450 0.8288 0.9179 0.044 Uiso 1 1 calc R . .
C11 C 0.4633(8) 0.8635(4) 0.8181(7) 0.030(2) Uani 1 1 d . . .
C12 C 0.5720(8) 0.8493(4) 0.8170(7) 0.033(2) Uani 1 1 d . . .
C13 C 0.6320(8) 0.8186(3) 0.8703(6) 0.027(2) Uani 1 1 d . . .
H13 H 0.6027 0.8050 0.9108 0.032 Uiso 1 1 calc R . .
C14 C 0.7350(8) 0.8067(4) 0.8672(7) 0.030(2) Uani 1 1 d . . .
C15 C 0.7706(9) 0.8276(4) 0.8058(7) 0.037(3) Uani 1 1 d . . .
H15 H 0.8408 0.8215 0.8012 0.044 Uiso 1 1 calc R . .
C16 C 0.7066(8) 0.8571(4) 0.7511(7) 0.031(2) Uani 1 1 d . . .
H16 H 0.7327 0.8694 0.7080 0.038 Uiso 1 1 calc R . .
C17 C 0.2541(9) 0.8516(5) 0.9406(8) 0.045(3) Uani 1 1 d . . .
C18 C 0.1513(12) 0.8795(6) 0.9335(11) 0.083(6) Uani 1 1 d . . .
H18A H 0.1111 0.8665 0.9699 0.124 Uiso 1 1 calc R . .
H18B H 0.1074 0.8786 0.8767 0.124 Uiso 1 1 calc R . .
H18C H 0.1701 0.9112 0.9494 0.124 Uiso 1 1 calc R . .
C19 C 0.2253(10) 0.8026(5) 0.9279(10) 0.061(4) Uani 1 1 d . . .
H19A H 0.1859 0.7931 0.9675 0.091 Uiso 1 1 calc R . .
H19B H 0.2904 0.7843 0.9359 0.091 Uiso 1 1 calc R . .
H19C H 0.1805 0.7981 0.8721 0.091 Uiso 1 1 calc R . .
C20 C 0.3286(13) 0.8587(6) 1.0251(9) 0.068(4) Uani 1 1 d . . .
H20A H 0.3908 0.8387 1.0318 0.101 Uiso 1 1 calc R . .
H20B H 0.2911 0.8514 1.0670 0.101 Uiso 1 1 calc R . .
H20C H 0.3522 0.8905 1.0310 0.101 Uiso 1 1 calc R . .
C21 C 0.8008(9) 0.7724(4) 0.9288(7) 0.038(3) Uani 1 1 d . . .
C22 C 0.7482(11) 0.7261(4) 0.9153(9) 0.052(4) Uani 1 1 d . . .
H22A H 0.6753 0.7284 0.9214 0.078 Uiso 1 1 calc R . .
H22B H 0.7890 0.7046 0.9559 0.078 Uiso 1 1 calc R . .
H22C H 0.7463 0.7154 0.8600 0.078 Uiso 1 1 calc R . .
C23 C 0.8055(11) 0.7885(5) 1.0160(8) 0.053(3) Uani 1 1 d . . .
H23A H 0.8460 0.7664 1.0557 0.079 Uiso 1 1 calc R . .
H23B H 0.7329 0.7910 1.0228 0.079 Uiso 1 1 calc R . .
H23C H 0.8407 0.8183 1.0255 0.079 Uiso 1 1 calc R . .
C24 C 0.9142(10) 0.7678(5) 0.9175(9) 0.052(4) Uani 1 1 d . . .
H24A H 0.9102 0.7578 0.8614 0.079 Uiso 1 1 calc R . .
H24B H 0.9542 0.7453 0.9565 0.079 Uiso 1 1 calc R . .
H24C H 0.9504 0.7973 0.9274 0.079 Uiso 1 1 calc R . .
C25 C 0.6196(8) 0.9260(4) 0.6135(7) 0.036(3) Uani 1 1 d . . .
C26 C 0.5321(9) 0.9526(4) 0.5752(8) 0.040(3) Uani 1 1 d . . .
C27 C 0.5650(9) 0.9695(4) 0.7587(7) 0.035(3) Uani 1 1 d . . .
H27A H 0.6434 0.9653 0.7738 0.043 Uiso 1 1 calc R . .
H27B H 0.5498 0.9982 0.7270 0.043 Uiso 1 1 calc R . .
C28 C 0.5325(12) 0.9759(5) 0.8344(9) 0.059(4) Uani 1 1 d . . .
H28A H 0.5494 0.9485 0.8683 0.088 Uiso 1 1 calc R . .
H28B H 0.4555 0.9816 0.8213 0.088 Uiso 1 1 calc R . .
H28C H 0.5707 1.0020 0.8645 0.088 Uiso 1 1 calc R . .
C29 C -0.1496(8) 0.1294(3) 0.4898(7) 0.030(2) Uani 1 1 d . . .
H29 H -0.2038 0.1388 0.4433 0.036 Uiso 1 1 calc R . .
C30 C -0.1791(8) 0.1067(4) 0.5534(7) 0.030(2) Uani 1 1 d . . .
H30 H -0.2525 0.1012 0.5494 0.036 Uiso 1 1 calc R . .
C31 C -0.1043(8) 0.0923(3) 0.6209(7) 0.031(2) Uani 1 1 d . . .
C32 C 0.0024(9) 0.0995(4) 0.6221(7) 0.032(2) Uani 1 1 d . . .
H32 H 0.0575 0.0889 0.6671 0.038 Uiso 1 1 calc R . .
C33 C 0.0278(8) 0.1220(3) 0.5581(7) 0.026(2) Uani 1 1 d . . .
C34 C 0.1390(8) 0.1318(3) 0.5574(6) 0.025(2) Uani 1 1 d . . .
C35 C 0.2264(8) 0.1161(3) 0.6138(7) 0.029(2) Uani 1 1 d . . .
H35 H 0.2175 0.0960 0.6557 0.035 Uiso 1 1 calc R . .
C36 C 0.3288(8) 0.1290(3) 0.6112(6) 0.028(2) Uani 1 1 d . . .
C37 C 0.3354(8) 0.1580(3) 0.5467(7) 0.030(2) Uani 1 1 d . . .
H37 H 0.4036 0.1677 0.5424 0.036 Uiso 1 1 calc R . .
C38 C 0.2473(8) 0.1724(3) 0.4902(7) 0.027(2) Uani 1 1 d . . .
C39 C 0.2407(8) 0.2046(3) 0.4242(7) 0.028(2) Uani 1 1 d . . .
C40 C 0.3334(9) 0.2228(4) 0.4074(7) 0.034(2) Uani 1 1 d . . .
H40 H 0.4018 0.2114 0.4350 0.041 Uiso 1 1 calc R . .
C41 C 0.3236(10) 0.2575(4) 0.3498(7) 0.040(3) Uani 1 1 d . . .
H41 H 0.3855 0.2704 0.3387 0.048 Uiso 1 1 calc R . .
C42 C 0.2228(10) 0.2731(4) 0.3085(8) 0.042(3) Uani 1 1 d . . .
H42 H 0.2160 0.2976 0.2707 0.051 Uiso 1 1 calc R . .
C43 C 0.1320(9) 0.2530(4) 0.3226(7) 0.037(3) Uani 1 1 d . . .
H43 H 0.0642 0.2635 0.2916 0.045 Uiso 1 1 calc R . .
C44 C 0.1350(8) 0.2184(3) 0.3798(7) 0.028(2) Uani 1 1 d . . .
C45 C -0.1363(9) 0.0715(4) 0.6946(8) 0.040(3) Uani 1 1 d . . .
C46 C -0.2199(12) 0.0325(5) 0.6642(10) 0.062(4) Uani 1 1 d . . .
H46A H -0.1832 0.0052 0.6522 0.093 Uiso 1 1 calc R . .
H46B H -0.2726 0.0424 0.6144 0.093 Uiso 1 1 calc R . .
H46C H -0.2561 0.0255 0.7071 0.093 Uiso 1 1 calc R . .
C47 C -0.1881(12) 0.1086(5) 0.7343(9) 0.055(4) Uani 1 1 d . . .
H47A H -0.2472 0.1223 0.6929 0.082 Uiso 1 1 calc R . .
H47B H -0.1351 0.1321 0.7573 0.082 Uiso 1 1 calc R . .
H47C H -0.2153 0.0953 0.7782 0.082 Uiso 1 1 calc R . .
C48 C -0.0389(11) 0.0535(6) 0.7611(9) 0.075(5) Uani 1 1 d . . .
H48A H 0.0065 0.0353 0.7349 0.112 Uiso 1 1 calc R . .
H48B H -0.0637 0.0345 0.8002 0.112 Uiso 1 1 calc R . .
H48C H 0.0021 0.0793 0.7901 0.112 Uiso 1 1 calc R . .
C49 C 0.4310(8) 0.1139(4) 0.6759(7) 0.033(2) Uani 1 1 d . . .
C50 C 0.4048(9) 0.0803(4) 0.7365(8) 0.042(3) Uani 1 1 d . . .
H50A H 0.3726 0.0529 0.7072 0.063 Uiso 1 1 calc R . .
H50B H 0.3544 0.0944 0.7637 0.063 Uiso 1 1 calc R . .
H50C H 0.4704 0.0721 0.7777 0.063 Uiso 1 1 calc R . .
C51 C 0.4859(11) 0.1570(4) 0.7190(8) 0.052(4) Uani 1 1 d . . .
H51A H 0.5486 0.1483 0.7626 0.079 Uiso 1 1 calc R . .
H51B H 0.4359 0.1739 0.7428 0.079 Uiso 1 1 calc R . .
H51C H 0.5082 0.1763 0.6790 0.079 Uiso 1 1 calc R . .
C52 C 0.5040(9) 0.0888(4) 0.6312(8) 0.041(3) Uani 1 1 d . . .
H52A H 0.4655 0.0628 0.6009 0.062 Uiso 1 1 calc R . .
H52B H 0.5678 0.0779 0.6716 0.062 Uiso 1 1 calc R . .
H52C H 0.5250 0.1097 0.5929 0.062 Uiso 1 1 calc R . .
C53 C -0.1507(10) 0.1984(4) 0.3576(8) 0.046(3) Uani 1 1 d . . .
C54 C -0.0839(9) 0.2258(5) 0.3215(8) 0.050(3) Uani 1 1 d . . .
C55 C 0.0206(10) 0.1334(4) 0.3301(7) 0.042(3) Uani 1 1 d . . .
H55A H -0.0543 0.1250 0.3035 0.050 Uiso 1 1 calc R . .
H55B H 0.0503 0.1472 0.2872 0.050 Uiso 1 1 calc R . .
C56 C 0.0762(9) 0.0933(5) 0.3551(9) 0.053(4) Uani 1 1 d . . .
H56A H 0.0440 0.0772 0.3936 0.079 Uiso 1 1 calc R . .
H56B H 0.1508 0.1004 0.3821 0.079 Uiso 1 1 calc R . .
H56C H 0.0731 0.0739 0.3072 0.079 Uiso 1 1 calc R . .
C57 C 0.144(2) 0.2165(6) 0.7246(11) 0.103(7) Uani 1 1 d . . .
H57A H 0.2065 0.2309 0.7116 0.123 Uiso 1 1 calc R . .
H57B H 0.0946 0.2066 0.6723 0.123 Uiso 1 1 calc R . .
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'
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
N1 Ir1 C1 79.2(4) . . ?
N1 Ir1 C27 90.8(4) . . ?
C1 Ir1 C27 91.0(4) . . ?
N1 Ir1 N2 76.8(3) . . ?
C1 Ir1 N2 156.0(4) . . ?
C27 Ir1 N2 89.3(4) . . ?
N1 Ir1 C25 163.1(4) . . ?
C1 Ir1 C25 117.7(4) . . ?
C27 Ir1 C25 89.1(4) . . ?
N2 Ir1 C25 86.3(4) . . ?
N1 Ir1 C26 159.7(4) . . ?
C1 Ir1 C26 80.5(4) . . ?
C27 Ir1 C26 90.2(5) . . ?
N2 Ir1 C26 123.4(4) . . ?
C25 Ir1 C26 37.1(4) . . ?
N1 Ir1 Cl1 91.4(3) . . ?
C1 Ir1 Cl1 91.4(3) . . ?
C27 Ir1 Cl1 177.0(3) . . ?
N2 Ir1 Cl1 89.4(2) . . ?
C25 Ir1 Cl1 88.2(3) . . ?
C26 Ir1 Cl1 88.4(4) . . ?
N4 Ir2 C44 79.1(4) . . ?
N4 Ir2 C55 92.4(4) . . ?
C44 Ir2 C55 89.4(4) . . ?
N4 Ir2 N3 76.9(3) . . ?
C44 Ir2 N3 156.0(4) . . ?
C55 Ir2 N3 92.8(4) . . ?
N4 Ir2 C54 160.7(4) . . ?
C44 Ir2 C54 81.8(5) . . ?
C55 Ir2 C54 90.2(5) . . ?
N3 Ir2 C54 122.1(4) . . ?
N4 Ir2 C53 160.6(4) . . ?
C44 Ir2 C53 120.1(4) . . ?
C55 Ir2 C53 90.9(5) . . ?
N3 Ir2 C53 83.9(4) . . ?
C54 Ir2 C53 38.3(5) . . ?
N4 Ir2 Cl2 89.0(2) . . ?
C44 Ir2 Cl2 92.0(3) . . ?
C55 Ir2 Cl2 178.2(3) . . ?
N3 Ir2 Cl2 86.4(2) . . ?
C54 Ir2 Cl2 88.9(4) . . ?
C53 Ir2 Cl2 87.4(4) . . ?
C7 N1 C11 119.1(9) . . ?
C7 N1 Ir1 120.7(7) . . ?
C11 N1 Ir1 120.1(7) . . ?
C16 N2 C12 117.2(9) . . ?
C16 N2 Ir1 128.2(7) . . ?
C12 N2 Ir1 114.6(7) . . ?
C29 N3 C33 116.4(9) . . ?
C29 N3 Ir2 129.5(7) . . ?
C33 N3 Ir2 113.3(6) . . ?
C34 N4 C38 120.8(9) . . ?
C34 N4 Ir2 119.5(7) . . ?
C38 N4 Ir2 119.6(7) . . ?
C2 C1 C6 116.9(9) . . ?
C2 C1 Ir1 131.6(8) . . ?
C6 C1 Ir1 111.5(7) . . ?
C3 C2 C1 120.4(11) . . ?
C4 C3 C2 123.5(11) . . ?
C3 C4 C5 117.6(10) . . ?
C4 C5 C6 120.7(11) . . ?
C1 C6 C5 120.8(10) . . ?
C1 C6 C7 117.7(9) . . ?
C5 C6 C7 121.4(10) . . ?
N1 C7 C8 120.8(9) . . ?
N1 C7 C6 110.8(9) . . ?
C8 C7 C6 128.3(9) . . ?
C9 C8 C7 121.9(10) . . ?
C8 C9 C10 116.9(10) . . ?
C8 C9 C17 123.8(10) . . ?
C10 C9 C17 119.3(10) . . ?
C11 C10 C9 120.2(10) . . ?
N1 C11 C10 121.0(10) . . ?
N1 C11 C12 114.3(9) . . ?
C10 C11 C12 124.6(10) . . ?
N2 C12 C13 121.7(10) . . ?
N2 C12 C11 114.1(10) . . ?
C13 C12 C11 124.2(10) . . ?
C12 C13 C14 122.0(10) . . ?
C15 C14 C13 115.1(10) . . ?
C15 C14 C21 124.3(9) . . ?
C13 C14 C21 120.6(10) . . ?
C16 C15 C14 121.4(10) . . ?
N2 C16 C15 122.5(10) . . ?
C19 C17 C20 110.1(12) . . ?
C19 C17 C18 108.8(12) . . ?
C20 C17 C18 109.2(13) . . ?
C19 C17 C9 109.7(11) . . ?
C20 C17 C9 109.0(11) . . ?
C18 C17 C9 110.1(11) . . ?
C22 C21 C23 109.1(10) . . ?
C22 C21 C24 108.2(11) . . ?
C23 C21 C24 110.1(11) . . ?
C22 C21 C14 109.7(10) . . ?
C23 C21 C14 109.0(10) . . ?
C24 C21 C14 110.8(9) . . ?
C26 C25 Ir1 72.5(6) . . ?
C25 C26 Ir1 70.3(6) . . ?
C28 C27 Ir1 119.3(8) . . ?
N3 C29 C30 122.5(10) . . ?
C31 C30 C29 120.8(10) . . ?
C30 C31 C32 117.2(10) . . ?
C30 C31 C45 121.2(9) . . ?
C32 C31 C45 121.5(10) . . ?
C33 C32 C31 119.9(10) . . ?
N3 C33 C32 123.0(9) . . ?
N3 C33 C34 114.7(9) . . ?
C32 C33 C34 122.2(10) . . ?
N4 C34 C35 120.7(9) . . ?
N4 C34 C33 114.6(9) . . ?
C35 C34 C33 124.6(9) . . ?
C34 C35 C36 121.0(10) . . ?
C35 C36 C37 116.1(10) . . ?
C35 C36 C49 123.3(10) . . ?
C37 C36 C49 120.5(9) . . ?
C38 C37 C36 121.8(10) . . ?
C37 C38 N4 119.6(10) . . ?
C37 C38 C39 128.2(10) . . ?
N4 C38 C39 112.0(9) . . ?
C40 C39 C44 122.4(10) . . ?
C40 C39 C38 121.2(10) . . ?
C44 C39 C38 116.4(9) . . ?
C41 C40 C39 119.2(11) . . ?
C40 C41 C42 119.8(11) . . ?
C41 C42 C43 120.1(11) . . ?
C42 C43 C44 123.6(11) . . ?
C43 C44 C39 114.7(9) . . ?
C43 C44 Ir2 132.5(8) . . ?
C39 C44 Ir2 112.8(7) . . ?
C47 C45 C31 108.3(10) . . ?
C47 C45 C48 107.2(12) . . ?
C31 C45 C48 112.4(10) . . ?
C47 C45 C46 108.7(10) . . ?
C31 C45 C46 109.5(11) . . ?
C48 C45 C46 110.6(12) . . ?
C50 C49 C51 111.8(10) . . ?
C50 C49 C52 106.9(9) . . ?
C51 C49 C52 110.9(10) . . ?
C50 C49 C36 111.1(9) . . ?
C51 C49 C36 107.8(9) . . ?
C52 C49 C36 108.4(9) . . ?
C54 C53 Ir2 70.0(6) . . ?
C53 C54 Ir2 71.7(7) . . ?
C56 C55 Ir2 119.7(9) . . ?
Cl3 C57 Cl4 112.3(10) . . ?
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
Ir1 N1 2.001(8) . ?
Ir1 C1 2.078(10) . ?
Ir1 C27 2.110(12) . ?
Ir1 N2 2.165(8) . ?
Ir1 C25 2.172(10) . ?
Ir1 C26 2.200(11) . ?
Ir1 Cl1 2.488(3) . ?
Ir2 N4 2.024(8) . ?
Ir2 C44 2.052(10) . ?
Ir2 C55 2.092(12) . ?
Ir2 N3 2.163(8) . ?
Ir2 C54 2.167(11) . ?
Ir2 C53 2.190(12) . ?
Ir2 Cl2 2.485(3) . ?
Cl3 C57 1.704(18) . ?
Cl4 C57 1.745(17) . ?
N1 C7 1.350(12) . ?
N1 C11 1.362(13) . ?
N2 C16 1.344(13) . ?
N2 C12 1.362(14) . ?
N3 C29 1.343(12) . ?
N3 C33 1.365(13) . ?
N4 C34 1.340(13) . ?
N4 C38 1.356(12) . ?
C1 C2 1.410(15) . ?
C1 C6 1.418(14) . ?
C2 C3 1.383(15) . ?
C3 C4 1.375(16) . ?
C4 C5 1.390(15) . ?
C5 C6 1.418(14) . ?
C6 C7 1.461(14) . ?
C7 C8 1.380(14) . ?
C8 C9 1.367(15) . ?
C9 C10 1.405(15) . ?
C9 C17 1.546(16) . ?
C10 C11 1.386(15) . ?
C11 C12 1.474(15) . ?
C12 C13 1.366(15) . ?
C13 C14 1.395(14) . ?
C14 C15 1.383(16) . ?
C14 C21 1.537(15) . ?
C15 C16 1.376(15) . ?
C17 C19 1.49(2) . ?
C17 C20 1.52(2) . ?
C17 C18 1.543(17) . ?
C21 C22 1.510(18) . ?
C21 C23 1.531(18) . ?
C21 C24 1.537(16) . ?
C25 C26 1.393(15) . ?
C27 C28 1.457(18) . ?
C29 C30 1.399(15) . ?
C30 C31 1.359(15) . ?
C31 C32 1.395(14) . ?
C31 C45 1.535(16) . ?
C32 C33 1.377(15) . ?
C33 C34 1.474(13) . ?
C34 C35 1.359(14) . ?
C35 C36 1.393(14) . ?
C36 C37 1.401(15) . ?
C36 C49 1.548(14) . ?
C37 C38 1.354(14) . ?
C38 C39 1.445(14) . ?
C39 C40 1.410(14) . ?
C39 C44 1.440(15) . ?
C40 C41 1.390(16) . ?
C41 C42 1.391(17) . ?
C42 C43 1.392(15) . ?
C43 C44 1.394(15) . ?
C45 C47 1.522(17) . ?
C45 C48 1.550(18) . ?
C45 C46 1.570(17) . ?
C49 C50 1.521(16) . ?
C49 C51 1.540(15) . ?
C49 C52 1.541(16) . ?
C53 C54 1.428(18) . ?
C55 C56 1.389(18) . ?
