#------------------------------------------------------------------------------
#$Date: 2020-07-01 00:33:27 +0300 (Wed, 01 Jul 2020) $
#$Revision: 253570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517816.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_4517816
loop_
_publ_author_name
'Blumenberg, Jonas'
'Kampert, Florian'
'Hepp, Alexander'
'Hahn, F. Ekkehardt'
_publ_section_title
;
 Synthesis of IrIII Hydrido Complexes by Oxidative Addition of Halogenated
 Theophylline and Adenine Derivatives
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c02290
_journal_year                    2020
_chemical_formula_moiety         'C43 H37 Cl I Ir N4 O2 P2, 2(C H Cl3)'
_chemical_formula_sum            'C45 H39 Cl7 I Ir N4 O2 P2'
_chemical_formula_weight         1297.073
_chemical_name_systematic        IrHCl(TheophyllineI_kO1_kN7_(PPh3)2]_x2CHCl3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-02
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.227(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6487(2)
_cell_length_b                   19.0356(3)
_cell_length_c                   18.3707(3)
_cell_measurement_reflns_used    9127
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      55.185
_cell_measurement_theta_min      4.948
_cell_volume                     4744.75(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68983
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9971
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.84
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    3.969
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Multi-scan correction included in APEX2 package (Bruker AXS, 2012)'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       colourless
_exptl_crystal_F_000             2528.360
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.192
_refine_diff_density_max         3.1925
_refine_diff_density_min         -2.7075
_refine_diff_density_rms         0.1936
_refine_ls_d_res_high            0.7669
_refine_ls_d_res_low             11.0487
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0374
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     566
_refine_ls_number_reflns         10990
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.0365
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0606P)²+37.0705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                10228
_reflns_number_total             10990
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ao0c02290_si_003.cif
_cod_data_source_block           jb170410_0m
_cod_database_code               4517816
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.516
_shelx_estimated_absorpt_t_min   0.324
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Cl7, Cl2, Cl4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cl7 \\sim Cl2 \\sim Cl4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(Cl7) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4.a Ternary CH refined with riding coordinates:
 C48(H48), C49(H49)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
4.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.547254(13) 0.886123(9) 0.813285(9) 0.01379(7) Uani 1.000000 . .
I1 I 0.74386(2) 0.710548(16) 0.805310(18) 0.02213(9) Uani 1.000000 . .
Cl1 Cl 0.49093(9) 0.84616(6) 0.92509(6) 0.0189(2) Uani 1.000000 . .
P1 P 0.62073(9) 0.92998(6) 0.71765(6) 0.0145(2) Uani 1.000000 . .
P2 P 0.38599(9) 0.91132(6) 0.77495(7) 0.0155(2) Uani 1.000000 . .
O1 O 0.6044(3) 0.98553(18) 0.88338(18) 0.0178(7) Uani 1.000000 . .
O2 O 0.8743(3) 1.0254(2) 1.0523(2) 0.0226(7) Uani 1.000000 . .
N1 N 0.7411(3) 1.0085(2) 0.9671(2) 0.0173(8) Uani 1.000000 . .
C2 C 0.8301(4) 0.9862(3) 1.0077(3) 0.0184(9) Uani 1.000000 . .
N3 N 0.8646(3) 0.9199(2) 0.9942(2) 0.0186(8) Uani 1.000000 . .
C4 C 0.8116(4) 0.8770(3) 0.9440(3) 0.0172(9) Uani 1.000000 . .
C5 C 0.7241(4) 0.9003(3) 0.9105(3) 0.0178(9) Uani 1.000000 . .
C6 C 0.6843(3) 0.9666(2) 0.9187(2) 0.0159(9) Uani 1.000000 . .
N7 N 0.6854(3) 0.8507(2) 0.8614(2) 0.0168(8) Uani 1.000000 . .
C8 C 0.7531(4) 0.7999(3) 0.8696(3) 0.0179(9) Uani 1.000000 . .
N9 N 0.8327(3) 0.8123(2) 0.9195(2) 0.0183(8) Uani 1.000000 . .
C10 C 0.7079(4) 1.0804(3) 0.9794(3) 0.0225(10) Uani 1.000000 . .
H10a H 0.664(3) 1.0961(9) 0.9367(10) 0.0337(15) Uiso 1.000000 GR .
H10b H 0.672(3) 1.0815(5) 1.0229(14) 0.0337(15) Uiso 1.000000 GR .
H10c H 0.7651(5) 1.1117(5) 0.987(2) 0.0337(15) Uiso 1.000000 GR .
C11 C 0.9565(4) 0.8950(3) 1.0352(3) 0.0238(10) Uani 1.000000 . .
H11a H 0.9680(17) 0.8460(7) 1.0222(18) 0.0358(16) Uiso 1.000000 GR .
H11b H 1.0116(6) 0.9241(14) 1.0229(18) 0.0358(16) Uiso 1.000000 GR .
H11c H 0.9510(12) 0.898(2) 1.0879(3) 0.0358(16) Uiso 1.000000 GR .
C12 C 0.7488(4) 0.9536(3) 0.7483(3) 0.0175(9) Uani 1.000000 . .
C13 C 0.7748(4) 1.0208(3) 0.7742(3) 0.0215(10) Uani 1.000000 . .
H13 H 0.7267(4) 1.0571(3) 0.7706(3) 0.0258(12) Uiso 1.000000 R .
C14 C 0.8695(4) 1.0349(3) 0.8050(3) 0.0283(11) Uani 1.000000 . .
H14 H 0.8863(4) 1.0809(3) 0.8222(3) 0.0340(14) Uiso 1.000000 R .
C15 C 0.9406(4) 0.9821(3) 0.8110(3) 0.0282(11) Uani 1.000000 . .
H15 H 1.0053(4) 0.9917(3) 0.8333(3) 0.0338(14) Uiso 1.000000 R .
C16 C 0.9167(4) 0.9157(3) 0.7845(3) 0.0242(10) Uani 1.000000 . .
H16 H 0.9652(4) 0.8798(3) 0.7881(3) 0.0290(12) Uiso 1.000000 R .
C17 C 0.8217(4) 0.9014(3) 0.7524(3) 0.0190(9) Uani 1.000000 . .
H17 H 0.8061(4) 0.8559(3) 0.7331(3) 0.0228(11) Uiso 1.000000 R .
C18 C 0.5696(3) 1.0124(2) 0.6806(3) 0.0167(9) Uani 1.000000 . .
C19 C 0.5606(4) 1.0288(3) 0.6062(3) 0.0202(9) Uani 1.000000 . .
H19 H 0.5803(4) 0.9956(3) 0.5720(3) 0.0242(11) Uiso 1.000000 R .
C20 C 0.5229(4) 1.0939(3) 0.5817(3) 0.0232(10) Uani 1.000000 . .
H20 H 0.5160(4) 1.1044(3) 0.5309(3) 0.0278(12) Uiso 1.000000 R .
C21 C 0.4954(4) 1.1432(3) 0.6310(3) 0.0238(10) Uani 1.000000 . .
H21 H 0.4712(4) 1.1878(3) 0.6143(3) 0.0286(12) Uiso 1.000000 R .
C22 C 0.5036(4) 1.1271(3) 0.7052(3) 0.0214(10) Uani 1.000000 . .
H22 H 0.4841(4) 1.1607(3) 0.7390(3) 0.0257(12) Uiso 1.000000 R .
C23 C 0.5402(4) 1.0623(3) 0.7305(3) 0.0182(9) Uani 1.000000 . .
H23 H 0.5453(4) 1.0518(3) 0.7813(3) 0.0218(11) Uiso 1.000000 R .
C24 C 0.6328(4) 0.8726(2) 0.6398(3) 0.0168(9) Uani 1.000000 . .
C25 C 0.5677(4) 0.8167(3) 0.6252(3) 0.0188(9) Uani 1.000000 . .
H25 H 0.5165(4) 0.8095(3) 0.6556(3) 0.0226(11) Uiso 1.000000 R .
C26 C 0.5763(4) 0.7714(3) 0.5673(3) 0.0235(10) Uani 1.000000 . .
H26 H 0.5303(4) 0.7343(3) 0.5574(3) 0.0281(12) Uiso 1.000000 R .
C27 C 0.6521(4) 0.7803(3) 0.5237(3) 0.0234(10) Uani 1.000000 . .
H27 H 0.6593(4) 0.7485(3) 0.4847(3) 0.0281(12) Uiso 1.000000 R .
C28 C 0.7175(4) 0.8357(3) 0.5372(3) 0.0244(10) Uani 1.000000 . .
H28 H 0.7694(4) 0.8419(3) 0.5073(3) 0.0293(12) Uiso 1.000000 R .
C29 C 0.7076(4) 0.8824(3) 0.5945(3) 0.0213(10) Uani 1.000000 . .
H29 H 0.7517(4) 0.9209(3) 0.6027(3) 0.0256(12) Uiso 1.000000 R .
C30 C 0.3351(4) 0.9919(2) 0.8090(3) 0.0175(9) Uani 1.000000 . .
C31 C 0.2447(4) 1.0196(3) 0.7775(3) 0.0214(10) Uani 1.000000 . .
H31 H 0.2100(4) 0.9972(3) 0.7363(3) 0.0256(12) Uiso 1.000000 R .
C32 C 0.2058(4) 1.0799(3) 0.8065(3) 0.0242(11) Uani 1.000000 . .
H32 H 0.1443(4) 1.0981(3) 0.7854(3) 0.0290(13) Uiso 1.000000 R .
C33 C 0.2572(4) 1.1134(3) 0.8664(3) 0.0246(11) Uani 1.000000 . .
H33 H 0.2315(4) 1.1552(3) 0.8853(3) 0.0295(13) Uiso 1.000000 R .
C34 C 0.3454(4) 1.0862(3) 0.8986(3) 0.0220(10) Uani 1.000000 . .
H34 H 0.3797(4) 1.1090(3) 0.9398(3) 0.0264(12) Uiso 1.000000 R .
C35 C 0.3841(4) 1.0250(3) 0.8704(3) 0.0195(9) Uani 1.000000 . .
H35 H 0.4441(4) 1.0060(3) 0.8931(3) 0.0234(11) Uiso 1.000000 R .
C36 C 0.3042(4) 0.8431(3) 0.8061(3) 0.0183(9) Uani 1.000000 . .
C37 C 0.3287(4) 0.7723(3) 0.8005(3) 0.0237(10) Uani 1.000000 . .
H37 H 0.3870(4) 0.7595(3) 0.7799(3) 0.0284(12) Uiso 1.000000 R .
C38 C 0.2686(4) 0.7201(3) 0.8250(3) 0.0284(12) Uani 1.000000 . .
H38 H 0.2852(4) 0.6721(3) 0.8197(3) 0.0341(14) Uiso 1.000000 R .
C39 C 0.1851(5) 0.7379(3) 0.8569(3) 0.0304(12) Uani 1.000000 . .
H39 H 0.1447(5) 0.7022(3) 0.8740(3) 0.0365(14) Uiso 1.000000 R .
C40 C 0.1601(4) 0.8084(3) 0.8638(3) 0.0254(11) Uani 1.000000 . .
H40 H 0.1028(4) 0.8209(3) 0.8859(3) 0.0305(13) Uiso 1.000000 R .
C41 C 0.2194(4) 0.8605(3) 0.8383(3) 0.0209(10) Uani 1.000000 . .
H41 H 0.2019(4) 0.9084(3) 0.8429(3) 0.0251(12) Uiso 1.000000 R .
C42 C 0.3470(3) 0.9142(3) 0.6759(3) 0.0194(9) Uani 1.000000 . .
C43 C 0.3417(4) 0.9772(3) 0.6374(3) 0.0243(10) Uani 1.000000 . .
H43 H 0.3577(4) 1.0200(3) 0.6625(3) 0.0291(12) Uiso 1.000000 R .
C44 C 0.3132(4) 0.9779(4) 0.5625(3) 0.0323(13) Uani 1.000000 . .
H44 H 0.3086(4) 1.0213(4) 0.5369(3) 0.0388(15) Uiso 1.000000 R .
C45 C 0.2913(4) 0.9159(4) 0.5249(3) 0.0344(14) Uani 1.000000 . .
H45 H 0.2726(4) 0.9166(4) 0.4735(3) 0.0412(16) Uiso 1.000000 R .
C46 C 0.2968(4) 0.8531(3) 0.5623(3) 0.0311(12) Uani 1.000000 . .
H46 H 0.2815(4) 0.8104(3) 0.5367(3) 0.0373(15) Uiso 1.000000 R .
C47 C 0.3247(4) 0.8517(3) 0.6380(3) 0.0247(10) Uani 1.000000 . .
H47 H 0.3285(4) 0.8082(3) 0.6634(3) 0.0296(13) Uiso 1.000000 R .
Cl2 Cl -0.02885(17) 0.68209(11) 0.93666(13) 0.0580(5) Uani 1.000000 . U
Cl3 Cl 0.0614(2) 0.56659(14) 0.86295(16) 0.0754(7) Uani 1.000000 . .
Cl4 Cl -0.10314(18) 0.54103(13) 0.94370(17) 0.0722(7) Uani 1.000000 . U
C48 C 0.0028(6) 0.5910(4) 0.9390(5) 0.0495(18) Uani 1.000000 . .
H48 H 0.0488(6) 0.5819(4) 0.9842(5) 0.059(2) Uiso 1.000000 R .
Cl5 Cl 0.13363(14) 0.72293(10) 0.61149(11) 0.0506(5) Uani 1.000000 . .
Cl6 Cl -0.02266(15) 0.74049(11) 0.70427(12) 0.0535(5) Uani 1.000000 . .
Cl7 Cl 0.05680(17) 0.86360(12) 0.63609(12) 0.0583(5) Uani 1.000000 . U
C49 C 0.0818(5) 0.7786(3) 0.6730(3) 0.0311(12) Uani 1.000000 . .
H49 H 0.1319(5) 0.7843(3) 0.7166(3) 0.0373(14) Uiso 1.000000 R .
H H 0.530(6) 0.821(4) 0.775(4) 0.05(2) Uiso 1.000000 . .
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ir -1.30390 7.98110 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.4722003937
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
P1 Ir1 Cl1 171.52(4) . . ?
P2 Ir1 Cl1 86.73(4) . . ?
P2 Ir1 P1 100.10(4) . . ?
O1 Ir1 Cl1 84.55(9) . . ?
O1 Ir1 P1 88.85(9) . . ?
O1 Ir1 P2 104.39(9) . . ?
N7 Ir1 Cl1 83.93(11) . . ?
N7 Ir1 P1 89.55(12) . . ?
N7 Ir1 P2 169.92(12) . . ?
N7 Ir1 O1 78.52(13) . . ?
H Ir1 Cl1 95(3) . . ?
H Ir1 P1 90(3) . . ?
H Ir1 P2 86(3) . . ?
H Ir1 O1 170(3) . . ?
H Ir1 N7 91(3) . . ?
C12 P1 Ir1 109.76(16) . . ?
C18 P1 Ir1 114.97(16) . . ?
C18 P1 C12 102.6(2) . . ?
C24 P1 Ir1 118.16(17) . . ?
C24 P1 C12 102.9(2) . . ?
C24 P1 C18 106.7(2) . . ?
C30 P2 Ir1 117.42(16) . . ?
C36 P2 Ir1 110.60(16) . . ?
C36 P2 C30 102.7(2) . . ?
C42 P2 Ir1 118.44(16) . . ?
C42 P2 C30 103.5(2) . . ?
C42 P2 C36 102.0(2) . . ?
C6 O1 Ir1 105.4(3) . . ?
C6 N1 C2 124.0(4) . . ?
C10 N1 C2 117.3(4) . . ?
C10 N1 C6 118.7(4) . . ?
N1 C2 O2 120.3(5) . . ?
N3 C2 O2 121.8(4) . . ?
N3 C2 N1 117.9(4) . . ?
C4 N3 C2 119.9(4) . . ?
C11 N3 C2 119.5(4) . . ?
C11 N3 C4 120.6(4) . . ?
C5 C4 N3 118.8(4) . . ?
N9 C4 N3 130.3(4) . . ?
N9 C4 C5 110.8(4) . . ?
C6 C5 C4 125.7(5) . . ?
N7 C5 C4 109.2(4) . . ?
N7 C5 C6 124.8(4) . . ?
N1 C6 O1 124.4(4) . . ?
C5 C6 O1 122.1(4) . . ?
C5 C6 N1 113.5(4) . . ?
C5 N7 Ir1 108.5(3) . . ?
C8 N7 Ir1 149.0(3) . . ?
C8 N7 C5 102.3(4) . . ?
N7 C8 I1 122.2(3) . . ?
N9 C8 I1 121.5(3) . . ?
N9 C8 N7 116.2(4) . . ?
C8 N9 C4 101.5(4) . . ?
H10a C10 N1 109.5 . . ?
H10b C10 N1 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 N1 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 N3 109.5 . . ?
H11b C11 N3 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 N3 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C13 C12 P1 121.8(4) . . ?
C17 C12 P1 119.3(4) . . ?
C17 C12 C13 118.6(4) . . ?
H13 C13 C12 119.7(3) . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7(3) . . ?
H14 C14 C13 119.8(3) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8(3) . . ?
H15 C15 C14 120.1(3) . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.1(3) . . ?
H16 C16 C15 119.9(3) . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9(3) . . ?
C16 C17 C12 120.4(5) . . ?
H17 C17 C12 119.8(3) . . ?
H17 C17 C16 119.8(3) . . ?
C19 C18 P1 123.3(4) . . ?
C23 C18 P1 117.6(4) . . ?
C23 C18 C19 119.1(4) . . ?
H19 C19 C18 119.9(3) . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9(3) . . ?
H20 C20 C19 119.7(3) . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.7(3) . . ?
H21 C21 C20 120.2(3) . . ?
C22 C21 C20 119.5(5) . . ?
C22 C21 H21 120.2(3) . . ?
H22 C22 C21 119.6(3) . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.6(3) . . ?
C22 C23 C18 119.9(5) . . ?
H23 C23 C18 120.1(3) . . ?
H23 C23 C22 120.1(3) . . ?
C25 C24 P1 119.9(4) . . ?
C29 C24 P1 121.5(4) . . ?
C29 C24 C25 118.6(4) . . ?
H25 C25 C24 119.4(3) . . ?
C26 C25 C24 121.2(5) . . ?
C26 C25 H25 119.4(3) . . ?
H26 C26 C25 120.0(3) . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0(3) . . ?
H27 C27 C26 120.2(3) . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.2(3) . . ?
H28 C28 C27 119.8(3) . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.8(3) . . ?
C28 C29 C24 120.0(5) . . ?
H29 C29 C24 120.0(3) . . ?
H29 C29 C28 120.0(3) . . ?
C31 C30 P2 121.6(4) . . ?
C35 C30 P2 119.3(4) . . ?
C35 C30 C31 118.9(5) . . ?
H31 C31 C30 119.8(3) . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8(3) . . ?
H32 C32 C31 120.1(3) . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.1(3) . . ?
H33 C33 C32 119.8(3) . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.8(3) . . ?
H34 C34 C33 120.1(3) . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.1(3) . . ?
C34 C35 C30 120.5(5) . . ?
H35 C35 C30 119.8(3) . . ?
H35 C35 C34 119.8(3) . . ?
C37 C36 P2 120.0(4) . . ?
C41 C36 P2 121.6(4) . . ?
C41 C36 C37 118.4(5) . . ?
H37 C37 C36 119.7(3) . . ?
C38 C37 C36 120.7(5) . . ?
C38 C37 H37 119.7(3) . . ?
H38 C38 C37 119.8(3) . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H38 119.8(3) . . ?
H39 C39 C38 120.1(3) . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1(3) . . ?
H40 C40 C39 120.1(3) . . ?
C41 C40 C39 119.8(5) . . ?
C41 C40 H40 120.1(3) . . ?
C40 C41 C36 120.9(5) . . ?
H41 C41 C36 119.5(3) . . ?
H41 C41 C40 119.5(3) . . ?
C43 C42 P2 121.5(4) . . ?
C47 C42 P2 119.5(4) . . ?
C47 C42 C43 118.9(5) . . ?
H43 C43 C42 119.8(3) . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.8(4) . . ?
H44 C44 C43 119.7(4) . . ?
C45 C44 C43 120.6(6) . . ?
C45 C44 H44 119.7(3) . . ?
H45 C45 C44 120.2(3) . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 H45 120.2(3) . . ?
H46 C46 C45 119.8(3) . . ?
C47 C46 C45 120.4(6) . . ?
C47 C46 H46 119.8(4) . . ?
C46 C47 C42 120.1(5) . . ?
H47 C47 C42 120.0(3) . . ?
H47 C47 C46 120.0(4) . . ?
Cl3 C48 Cl2 111.7(4) . . ?
Cl4 C48 Cl2 109.4(4) . . ?
Cl4 C48 Cl3 110.5(5) . . ?
H48 C48 Cl2 108.4(3) . . ?
H48 C48 Cl3 108.4(3) . . ?
H48 C48 Cl4 108.4(3) . . ?
Cl6 C49 Cl5 111.1(3) . . ?
Cl7 C49 Cl5 112.3(3) . . ?
Cl7 C49 Cl6 111.9(4) . . ?
H49 C49 Cl5 107.0(2) . . ?
H49 C49 Cl6 107.0(2) . . ?
H49 C49 Cl7 107.0(2) . . ?
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 Cl1 2.3939(11) . ?
Ir1 P1 2.2741(12) . ?
Ir1 P2 2.2879(12) . ?
Ir1 O1 2.373(3) . ?
Ir1 N7 2.106(4) . ?
Ir1 H 1.43(8) . ?
I1 C8 2.067(5) . ?
P1 C12 1.834(5) . ?
P1 C18 1.820(5) . ?
P1 C24 1.820(5) . ?
P2 C30 1.822(5) . ?
P2 C36 1.843(5) . ?
P2 C42 1.840(5) . ?
O1 C6 1.260(6) . ?
O2 C2 1.218(6) . ?
N1 C2 1.420(6) . ?
N1 C6 1.370(6) . ?
N1 C10 1.468(6) . ?
C2 N3 1.379(6) . ?
N3 C4 1.377(6) . ?
N3 C11 1.469(6) . ?
C4 C5 1.358(7) . ?
C4 N9 1.352(6) . ?
C5 C6 1.388(7) . ?
C5 N7 1.372(6) . ?
N7 C8 1.334(6) . ?
C8 N9 1.364(6) . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 C13 1.397(7) . ?
C12 C17 1.402(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(7) . ?
C18 C23 1.408(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(7) . ?
C24 C29 1.398(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(7) . ?
C30 C35 1.397(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(7) . ?
C36 C41 1.395(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(7) . ?
C42 C47 1.396(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.400(8) . ?
C47 H47 0.9500 . ?
Cl2 C48 1.786(8) . ?
Cl3 C48 1.747(8) . ?
Cl4 C48 1.740(8) . ?
C48 H48 1.0000 . ?
Cl5 C49 1.754(6) . ?
Cl6 C49 1.751(6) . ?
Cl7 C49 1.773(6) . ?
C49 H49 1.0000 . ?
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
Ir1 O1 C6 N1 -179.1(3) . . . . ?
Ir1 O1 C6 C5 2.4(3) . . . . ?
Ir1 N7 C5 C4 177.8(3) . . . . ?
Ir1 N7 C5 C6 -8.2(4) . . . . ?
Ir1 N7 C8 I1 9.2(7) . . . . ?
Ir1 N7 C8 N9 -175.0(7) . . . . ?
I1 C8 N7 C5 -176.0(4) . . . . ?
I1 C8 N9 C4 175.6(4) . . . . ?
P1 C12 C13 C14 172.3(4) . . . . ?
P1 C12 C17 C16 -171.5(4) . . . . ?
P1 C18 C19 C20 -178.4(4) . . . . ?
P1 C18 C23 C22 177.9(4) . . . . ?
P1 C24 C25 C26 -178.7(4) . . . . ?
P1 C24 C29 C28 177.2(4) . . . . ?
P2 C30 C31 C32 177.6(4) . . . . ?
P2 C30 C35 C34 -178.6(4) . . . . ?
P2 C36 C37 C38 178.9(4) . . . . ?
P2 C36 C41 C40 -177.8(4) . . . . ?
P2 C42 C43 C44 179.2(4) . . . . ?
P2 C42 C47 C46 -178.8(4) . . . . ?
O1 C6 N1 C2 178.7(4) . . . . ?
O1 C6 N1 C10 0.1(6) . . . . ?
O1 C6 C5 C4 176.9(5) . . . . ?
O1 C6 C5 N7 3.9(6) . . . . ?
O2 C2 N1 C6 -176.5(4) . . . . ?
O2 C2 N1 C10 2.0(6) . . . . ?
O2 C2 N3 C4 179.2(5) . . . . ?
O2 C2 N3 C11 1.0(6) . . . . ?
N1 C2 N3 C4 -1.8(5) . . . . ?
N1 C2 N3 C11 -180.0(4) . . . . ?
N1 C6 C5 C4 -1.8(5) . . . . ?
N1 C6 C5 N7 -174.8(4) . . . . ?
C2 N3 C4 C5 -2.2(5) . . . . ?
C2 N3 C4 N9 176.6(4) . . . . ?
N3 C4 C5 C6 4.2(6) . . . . ?
N3 C4 C5 N7 178.2(5) . . . . ?
N3 C4 N9 C8 -178.2(6) . . . . ?
C4 C5 N7 C8 0.6(5) . . . . ?
C4 N9 C8 N7 -0.3(4) . . . . ?
C5 N7 C8 N9 -0.2(4) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C12 C17 C16 C15 -1.6(6) . . . . ?
C13 C14 C15 C16 1.6(7) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C18 C23 C22 C21 0.2(6) . . . . ?
C19 C20 C21 C22 -1.4(6) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C24 C25 C26 C27 1.6(6) . . . . ?
C24 C29 C28 C27 1.5(6) . . . . ?
C25 C26 C27 C28 -1.7(6) . . . . ?
C26 C27 C28 C29 0.2(6) . . . . ?
C30 C31 C32 C33 0.8(6) . . . . ?
C30 C35 C34 C33 1.1(6) . . . . ?
C31 C32 C33 C34 -1.7(6) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C36 C37 C38 C39 -1.7(6) . . . . ?
C36 C41 C40 C39 -0.4(6) . . . . ?
C37 C38 C39 C40 0.8(7) . . . . ?
C38 C39 C40 C41 0.3(7) . . . . ?
C42 C43 C44 C45 -1.2(6) . . . . ?
C42 C47 C46 C45 0.2(6) . . . . ?
C43 C44 C45 C46 0.8(7) . . . . ?
C44 C45 C46 C47 -0.3(7) . . . . ?
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
Cl2 0.2000
Cl4 0.2000
Cl7 0.2000
