#------------------------------------------------------------------------------
#$Date: 2020-07-01 00:32:29 +0300 (Wed, 01 Jul 2020) $
#$Revision: 253569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517815.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_4517815
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         'C41 H35 Cl2 Fe Ir N4 O2 P2, 2(C4 H8 O)'
_chemical_formula_sum            'C49 H51 Cl2 Fe Ir N4 O4 P2'
_chemical_formula_weight         1140.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-05-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                104.650(2)
_cell_angle_beta                 107.734(2)
_cell_angle_gamma                95.338(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7350(3)
_cell_length_b                   12.2363(3)
_cell_length_c                   17.4937(5)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.30
_cell_volume                     2275.06(11)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31619
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.980
_diffrn_reflns_theta_min         1.750
_exptl_absorpt_coefficient_mu    3.479
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.361
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10922
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+19.4284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9806
_reflns_number_total             10922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c02290_si_004.cif
_cod_data_source_block           sad_a
_cod_database_code               4517815
_shelx_shelxl_version_number     2018/3
_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   0.934
_shelx_estimated_absorpt_t_min   0.412
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.04
3.a Ternary CH refined with riding coordinates:
 C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45)
3.b Secondary CH2 refined with riding coordinates:
 C101(H10D,H10E), C102(H10F,H10G), C103(H10H,H10I), C104(H10J,H10K), C201(H20A,
 H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H)
3.c 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)
3.d 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_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_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 0.60299(2) 0.68377(2) 0.75718(2) 0.01085(6) Uani 1 1 d . . . . .
Cl1 Cl 0.43823(12) 0.52830(11) 0.67046(9) 0.0183(3) Uani 1 1 d . . . . .
P1 P 0.76542(12) 0.81818(12) 0.84510(9) 0.0112(3) Uani 1 1 d . . . . .
C12 C 0.8730(5) 0.7597(5) 0.9170(4) 0.0167(11) Uani 1 1 d . . . . .
C13 C 0.9514(5) 0.6932(5) 0.8884(4) 0.0205(12) Uani 1 1 d . . . . .
H13 H 0.952874 0.683059 0.833033 0.025 Uiso 1 1 calc R U . . .
C14 C 1.0271(6) 0.6422(6) 0.9418(5) 0.0316(17) Uani 1 1 d . . . . .
H14 H 1.079874 0.596845 0.922481 0.038 Uiso 1 1 calc R U . . .
C15 C 1.0262(7) 0.6567(6) 1.0211(5) 0.0368(19) Uani 1 1 d . . . . .
H15 H 1.077228 0.620563 1.056693 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9515(7) 0.7236(7) 1.0499(5) 0.0368(18) Uani 1 1 d . . . . .
H16 H 0.953313 0.735431 1.106140 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8731(6) 0.7744(5) 0.9978(4) 0.0246(13) Uani 1 1 d . . . . .
H17 H 0.820080 0.818670 1.017831 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8601(5) 0.8854(5) 0.7982(4) 0.0153(11) Uani 1 1 d . . . . .
C19 C 0.8123(6) 0.8856(5) 0.7149(4) 0.0186(12) Uani 1 1 d . . . . .
H19 H 0.731644 0.846868 0.681316 0.022 Uiso 1 1 calc R U . . .
C20 C 0.8831(7) 0.9426(5) 0.6812(4) 0.0256(14) Uani 1 1 d . . . . .
H20 H 0.849621 0.943886 0.624709 0.031 Uiso 1 1 calc R U . . .
C21 C 1.0016(7) 0.9975(5) 0.7283(5) 0.0278(15) Uani 1 1 d . . . . .
H21 H 1.049247 1.036521 0.704706 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0494(6) 0.9949(5) 0.8099(5) 0.0271(14) Uani 1 1 d . . . . .
H22 H 1.131231 1.031330 0.842318 0.032 Uiso 1 1 calc R U . . .
C23 C 0.9803(6) 0.9401(5) 0.8454(4) 0.0204(12) Uani 1 1 d . . . . .
H23 H 1.014507 0.939617 0.901981 0.024 Uiso 1 1 calc R U . . .
P2 P 0.47959(12) 0.80065(11) 0.70634(9) 0.0114(3) Uani 1 1 d . . . . .
C24 C 0.3229(5) 0.7603(5) 0.7020(4) 0.0144(10) Uani 1 1 d . . . . .
C25 C 0.2253(5) 0.7494(5) 0.6306(4) 0.0170(11) Uani 1 1 d . . . . .
H25 H 0.238866 0.757730 0.581353 0.020 Uiso 1 1 calc R U . . .
C26 C 0.1061(5) 0.7260(6) 0.6307(4) 0.0230(13) Uani 1 1 d . . . . .
H26 H 0.039230 0.718172 0.581272 0.028 Uiso 1 1 calc R U . . .
C27 C 0.0854(5) 0.7144(5) 0.7003(4) 0.0223(13) Uani 1 1 d . . . . .
H27 H 0.004335 0.699162 0.699808 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1824(6) 0.7247(5) 0.7724(4) 0.0228(13) Uani 1 1 d . . . . .
H28 H 0.167639 0.717574 0.821532 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3011(5) 0.7455(5) 0.7730(4) 0.0193(12) Uani 1 1 d . . . . .
H29 H 0.367424 0.749605 0.821756 0.023 Uiso 1 1 calc R U . . .
C30 C 0.4621(5) 0.7999(5) 0.5990(3) 0.0135(10) Uani 1 1 d . . . . .
C31 C 0.4233(5) 0.8910(5) 0.5693(4) 0.0184(11) Uani 1 1 d . . . . .
H31 H 0.411387 0.956640 0.606703 0.022 Uiso 1 1 calc R U . . .
C32 C 0.4020(6) 0.8864(5) 0.4864(4) 0.0241(13) Uani 1 1 d . . . . .
H32 H 0.372455 0.947288 0.466536 0.029 Uiso 1 1 calc R U . . .
C33 C 0.4239(5) 0.7926(6) 0.4316(4) 0.0214(12) Uani 1 1 d . . . . .
H33 H 0.412182 0.790824 0.375120 0.026 Uiso 1 1 calc R U . . .
C34 C 0.4626(5) 0.7026(6) 0.4603(4) 0.0225(13) Uani 1 1 d . . . . .
H34 H 0.476938 0.638349 0.423097 0.027 Uiso 1 1 calc R U . . .
C35 C 0.4807(5) 0.7049(5) 0.5429(4) 0.0181(11) Uani 1 1 d . . . . .
H35 H 0.505833 0.641698 0.561536 0.022 Uiso 1 1 calc R U . . .
Fe1 Fe 0.61630(7) 1.03677(6) 0.87915(5) 0.01400(16) Uani 1 1 d . . . . .
C36 C 0.7371(5) 0.9384(4) 0.9163(3) 0.0123(10) Uani 1 1 d . . . . .
C37 C 0.7973(5) 1.0557(5) 0.9437(4) 0.0170(11) Uani 1 1 d . . . . .
H37 H 0.865698 1.086549 0.927713 0.020 Uiso 1 1 calc R U . . .
C38 C 0.7406(5) 1.1213(5) 0.9962(4) 0.0184(12) Uani 1 1 d . . . . .
H38 H 0.761619 1.206431 1.022836 0.022 Uiso 1 1 calc R U . . .
C39 C 0.6491(6) 1.0456(5) 1.0035(4) 0.0203(12) Uani 1 1 d . . . . .
H39 H 0.593460 1.068456 1.035676 0.024 Uiso 1 1 calc R U . . .
C40 C 0.6446(5) 0.9324(5) 0.9542(4) 0.0161(11) Uani 1 1 d . . . . .
H40 H 0.587906 0.861608 0.947287 0.019 Uiso 1 1 calc R U . . .
C41 C 0.5071(5) 0.9543(5) 0.7600(4) 0.0154(11) Uani 1 1 d . . . . .
C42 C 0.5989(5) 1.0407(5) 0.7609(4) 0.0183(11) Uani 1 1 d . . . . .
H42 H 0.661518 1.027302 0.733249 0.022 Uiso 1 1 calc R U . . .
C43 C 0.5858(6) 1.1500(5) 0.8088(4) 0.0222(13) Uani 1 1 d . . . . .
H43 H 0.638475 1.225861 0.821257 0.027 Uiso 1 1 calc R U . . .
C44 C 0.4868(6) 1.1308(5) 0.8367(4) 0.0249(13) Uani 1 1 d . . . . .
H44 H 0.458151 1.191098 0.872975 0.030 Uiso 1 1 calc R U . . .
C45 C 0.4366(5) 1.0112(5) 0.8065(4) 0.0168(11) Uani 1 1 d . . . . .
H45 H 0.366026 0.973337 0.817072 0.020 Uiso 1 1 calc R U . . .
N1 N 0.7971(4) 0.4891(4) 0.6113(3) 0.0167(10) Uani 1 1 d . . . . .
C10 C 0.8006(6) 0.5226(5) 0.5371(4) 0.0224(13) Uani 1 1 d . . . . .
H10A H 0.741423 0.467162 0.486474 0.034 Uiso 1 1 calc R U . . .
H10B H 0.882379 0.523580 0.533565 0.034 Uiso 1 1 calc R U . . .
H10C H 0.780204 0.599297 0.541787 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8456(5) 0.3898(5) 0.6224(4) 0.0194(12) Uani 1 1 d . . . . .
O2 O 0.8899(4) 0.3387(4) 0.5721(3) 0.0269(10) Uani 1 1 d . . . . .
N3 N 0.8417(5) 0.3546(4) 0.6903(3) 0.0189(10) Uani 1 1 d . . . . .
C11 C 0.8844(6) 0.2484(5) 0.6989(4) 0.0262(14) Uani 1 1 d . . . . .
H11A H 0.835559 0.184180 0.649707 0.039 Uiso 1 1 calc R U . . .
H11B H 0.876210 0.234147 0.749767 0.039 Uiso 1 1 calc R U . . .
H11C H 0.970066 0.255823 0.702908 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7895(5) 0.4233(5) 0.7436(3) 0.0138(10) Uani 1 1 d . U . . .
C5 C 0.7426(5) 0.5067(5) 0.7297(4) 0.0177(11) Uani 1 1 d . . . . .
C6 C 0.7407(5) 0.5488(5) 0.6629(3) 0.0140(10) Uani 1 1 d . . . . .
N7 N 0.6923(4) 0.5517(4) 0.7900(3) 0.0137(9) Uani 1 1 d . . . . .
O1 O 0.6919(4) 0.6337(3) 0.6516(2) 0.0154(8) Uani 1 1 d . . . . .
C8 C 0.7141(5) 0.4803(5) 0.8367(4) 0.0163(11) Uani 1 1 d . . . . .
Cl2 Cl 0.67657(16) 0.49720(14) 0.92524(10) 0.0270(3) Uani 1 1 d . . . . .
N9 N 0.7719(5) 0.3936(4) 0.8122(3) 0.0186(10) Uani 1 1 d . . . . .
O101 O 0.2529(6) 0.5434(7) 0.8773(5) 0.0629(19) Uani 1 1 d . . . . .
C101 C 0.1696(11) 0.4489(11) 0.8057(9) 0.087(4) Uani 1 1 d . . . . .
H10D H 0.154683 0.468472 0.752366 0.104 Uiso 1 1 calc R U . . .
H10E H 0.090705 0.431033 0.813683 0.104 Uiso 1 1 calc R U . . .
C102 C 0.2370(14) 0.3488(17) 0.8062(16) 0.192(14) Uani 1 1 d . . . . .
H10F H 0.207081 0.297960 0.834602 0.230 Uiso 1 1 calc R U . . .
H10G H 0.225652 0.303043 0.748047 0.230 Uiso 1 1 calc R U . . .
C103 C 0.3600(12) 0.3983(9) 0.8502(11) 0.098(5) Uani 1 1 d . . . . .
H10H H 0.408006 0.380346 0.812347 0.118 Uiso 1 1 calc R U . . .
H10I H 0.392017 0.366297 0.897443 0.118 Uiso 1 1 calc R U . . .
C104 C 0.3717(9) 0.5253(8) 0.8830(7) 0.052(2) Uani 1 1 d . . . . .
H10J H 0.427505 0.554487 0.941973 0.063 Uiso 1 1 calc R U . . .
H10K H 0.403313 0.564701 0.848585 0.063 Uiso 1 1 calc R U . . .
O201 O 0.0986(6) 0.1092(7) 0.6054(5) 0.067(2) Uani 1 1 d . . . . .
C201 C 0.2050(10) 0.0608(12) 0.6050(10) 0.091(5) Uani 1 1 d . . . . .
H20A H 0.185652 -0.008096 0.555877 0.109 Uiso 1 1 calc R U . . .
H20B H 0.239429 0.038805 0.656958 0.109 Uiso 1 1 calc R U . . .
C202 C 0.2925(11) 0.1545(11) 0.6003(9) 0.075(4) Uani 1 1 d . . . . .
H20C H 0.342029 0.122193 0.566403 0.091 Uiso 1 1 calc R U . . .
H20D H 0.347549 0.200469 0.657145 0.091 Uiso 1 1 calc R U . . .
C203 C 0.2109(12) 0.2266(8) 0.5584(7) 0.066(3) Uani 1 1 d . . . . .
H20E H 0.229239 0.306909 0.594939 0.080 Uiso 1 1 calc R U . . .
H20F H 0.220508 0.226366 0.504085 0.080 Uiso 1 1 calc R U . . .
C204 C 0.0849(10) 0.1693(10) 0.5454(7) 0.067(3) Uani 1 1 d . . . . .
H20G H 0.032830 0.227177 0.553876 0.080 Uiso 1 1 calc R U . . .
H20H H 0.047299 0.115687 0.487865 0.080 Uiso 1 1 calc R U . . .
H H 0.542(7) 0.700(7) 0.833(5) 0.04(2) Uiso 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
Cl1 Ir1 H 89(3) . . ?
P1 Ir1 Cl1 174.57(5) . . ?
P1 Ir1 P2 98.99(5) . . ?
P1 Ir1 O1 93.44(10) . . ?
P1 Ir1 H 90(3) . . ?
P2 Ir1 Cl1 86.24(5) . . ?
P2 Ir1 O1 100.35(10) . . ?
P2 Ir1 H 87(3) . . ?
N7 Ir1 Cl1 83.74(13) . . ?
N7 Ir1 P1 91.04(13) . . ?
N7 Ir1 P2 169.96(13) . . ?
N7 Ir1 O1 78.66(16) . . ?
N7 Ir1 H 94(3) . . ?
O1 Ir1 Cl1 87.02(10) . . ?
O1 Ir1 H 172(3) . . ?
C12 P1 Ir1 111.86(19) . . ?
C18 P1 Ir1 117.2(2) . . ?
C18 P1 C12 103.2(3) . . ?
C36 P1 Ir1 116.94(18) . . ?
C36 P1 C12 102.2(3) . . ?
C36 P1 C18 103.5(3) . . ?
C13 C12 P1 119.9(5) . . ?
C17 C12 P1 120.6(5) . . ?
C17 C12 C13 119.4(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(7) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(7) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 119.5(7) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 P1 120.2(4) . . ?
C19 C18 C23 118.9(5) . . ?
C23 C18 P1 120.9(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(6) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(6) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C24 P2 Ir1 112.38(19) . . ?
C30 P2 Ir1 115.32(18) . . ?
C30 P2 C24 103.5(3) . . ?
C41 P2 Ir1 121.70(18) . . ?
C41 P2 C24 99.8(3) . . ?
C41 P2 C30 101.6(3) . . ?
C25 C24 P2 121.1(4) . . ?
C25 C24 C29 119.2(5) . . ?
C29 C24 P2 119.7(4) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(6) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(6) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 119.9(6) . . ?
C28 C29 H29 120.0 . . ?
C31 C30 P2 121.0(4) . . ?
C31 C30 C35 118.5(5) . . ?
C35 C30 P2 120.4(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(6) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(6) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(6) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(6) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.3(6) . . ?
C34 C35 H35 119.8 . . ?
C36 Fe1 C37 41.4(2) . . ?
C36 Fe1 C38 69.3(2) . . ?
C36 Fe1 C39 69.0(2) . . ?
C36 Fe1 C40 41.7(2) . . ?
C36 Fe1 C41 108.4(2) . . ?
C36 Fe1 C42 110.4(2) . . ?
C36 Fe1 C43 140.6(2) . . ?
C36 Fe1 C44 177.3(2) . . ?
C36 Fe1 C45 136.9(2) . . ?
C37 Fe1 C38 40.7(2) . . ?
C37 Fe1 C39 68.0(2) . . ?
C37 Fe1 C43 110.9(3) . . ?
C37 Fe1 C44 141.2(2) . . ?
C37 Fe1 C45 175.8(2) . . ?
C38 Fe1 C39 40.0(2) . . ?
C38 Fe1 C43 109.1(2) . . ?
C38 Fe1 C44 113.4(2) . . ?
C39 Fe1 C44 112.4(3) . . ?
C40 Fe1 C37 69.3(2) . . ?
C40 Fe1 C38 68.6(2) . . ?
C40 Fe1 C39 40.6(2) . . ?
C40 Fe1 C43 176.5(2) . . ?
C40 Fe1 C44 137.8(3) . . ?
C40 Fe1 C45 111.8(2) . . ?
C41 Fe1 C37 134.5(2) . . ?
C41 Fe1 C38 174.7(2) . . ?
C41 Fe1 C39 144.3(2) . . ?
C41 Fe1 C40 113.1(2) . . ?
C41 Fe1 C42 41.4(2) . . ?
C41 Fe1 C43 69.4(2) . . ?
C41 Fe1 C44 69.0(2) . . ?
C41 Fe1 C45 41.3(2) . . ?
C42 Fe1 C37 107.6(2) . . ?
C42 Fe1 C38 134.2(2) . . ?
C42 Fe1 C39 174.3(2) . . ?
C42 Fe1 C40 142.3(2) . . ?
C42 Fe1 C43 41.1(2) . . ?
C42 Fe1 C44 68.4(3) . . ?
C42 Fe1 C45 69.0(2) . . ?
C43 Fe1 C39 136.0(2) . . ?
C43 Fe1 C44 40.0(3) . . ?
C45 Fe1 C38 143.4(2) . . ?
C45 Fe1 C39 115.5(2) . . ?
C45 Fe1 C43 68.2(2) . . ?
C45 Fe1 C44 40.5(2) . . ?
P1 C36 Fe1 123.6(3) . . ?
C37 C36 P1 127.7(4) . . ?
C37 C36 Fe1 70.4(3) . . ?
C37 C36 C40 107.5(5) . . ?
C40 C36 P1 124.8(4) . . ?
C40 C36 Fe1 70.0(3) . . ?
Fe1 C37 H37 126.0 . . ?
C36 C37 Fe1 68.2(3) . . ?
C36 C37 H37 126.0 . . ?
C38 C37 Fe1 70.2(3) . . ?
C38 C37 C36 108.0(5) . . ?
C38 C37 H37 126.0 . . ?
Fe1 C38 H38 125.9 . . ?
C37 C38 Fe1 69.1(3) . . ?
C37 C38 H38 125.9 . . ?
C39 C38 Fe1 70.3(3) . . ?
C39 C38 C37 108.2(5) . . ?
C39 C38 H38 125.9 . . ?
Fe1 C39 H39 125.5 . . ?
C38 C39 Fe1 69.7(3) . . ?
C38 C39 H39 125.5 . . ?
C38 C39 C40 108.9(5) . . ?
C40 C39 Fe1 68.5(3) . . ?
C40 C39 H39 125.5 . . ?
Fe1 C40 H40 126.3 . . ?
C36 C40 Fe1 68.3(3) . . ?
C36 C40 H40 126.3 . . ?
C39 C40 Fe1 70.9(3) . . ?
C39 C40 C36 107.4(5) . . ?
C39 C40 H40 126.3 . . ?
P2 C41 Fe1 126.9(3) . . ?
C42 C41 P2 126.8(4) . . ?
C42 C41 Fe1 69.7(3) . . ?
C42 C41 C45 107.3(5) . . ?
C45 C41 P2 125.8(4) . . ?
C45 C41 Fe1 70.5(3) . . ?
Fe1 C42 H42 125.9 . . ?
C41 C42 Fe1 68.9(3) . . ?
C41 C42 H42 125.9 . . ?
C41 C42 C43 108.1(5) . . ?
C43 C42 Fe1 70.7(4) . . ?
C43 C42 H42 125.9 . . ?
Fe1 C43 H43 126.1 . . ?
C42 C43 Fe1 68.2(3) . . ?
C42 C43 H43 126.1 . . ?
C44 C43 Fe1 70.0(4) . . ?
C44 C43 C42 107.7(5) . . ?
C44 C43 H43 126.1 . . ?
Fe1 C44 H44 125.6 . . ?
C43 C44 Fe1 69.9(3) . . ?
C43 C44 H44 125.6 . . ?
C43 C44 C45 108.9(5) . . ?
C45 C44 Fe1 69.3(3) . . ?
C45 C44 H44 125.6 . . ?
Fe1 C45 H45 126.0 . . ?
C41 C45 Fe1 68.2(3) . . ?
C41 C45 H45 126.0 . . ?
C44 C45 Fe1 70.2(3) . . ?
C44 C45 C41 107.9(5) . . ?
C44 C45 H45 126.0 . . ?
C2 N1 C10 116.8(5) . . ?
C6 N1 C10 119.7(5) . . ?
C6 N1 C2 123.3(5) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C2 N1 119.7(6) . . ?
O2 C2 N3 121.9(5) . . ?
N3 C2 N1 118.4(5) . . ?
C2 N3 C11 118.5(5) . . ?
C2 N3 C4 115.6(5) . . ?
C4 N3 C11 125.9(5) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C4 N3 124.2(5) . . ?
C5 C4 N9 113.4(5) . . ?
N9 C4 N3 121.9(5) . . ?
C4 C5 C6 124.8(6) . . ?
C4 C5 N7 110.7(5) . . ?
N7 C5 C6 124.4(5) . . ?
N1 C6 C5 113.4(5) . . ?
O1 C6 N1 124.1(5) . . ?
O1 C6 C5 122.4(5) . . ?
C5 N7 Ir1 108.6(4) . . ?
C8 N7 Ir1 149.7(4) . . ?
C8 N7 C5 101.1(5) . . ?
C6 O1 Ir1 105.6(3) . . ?
N7 C8 Cl2 122.6(4) . . ?
N7 C8 N9 116.9(5) . . ?
N9 C8 Cl2 120.5(4) . . ?
C8 N9 C4 97.8(4) . . ?
C104 O101 C101 106.3(8) . . ?
O101 C101 H10D 111.1 . . ?
O101 C101 H10E 111.1 . . ?
O101 C101 C102 103.5(10) . . ?
H10D C101 H10E 109.0 . . ?
C102 C101 H10D 111.1 . . ?
C102 C101 H10E 111.1 . . ?
C101 C102 H10F 110.6 . . ?
C101 C102 H10G 110.6 . . ?
H10F C102 H10G 108.7 . . ?
C103 C102 C101 105.6(13) . . ?
C103 C102 H10F 110.6 . . ?
C103 C102 H10G 110.6 . . ?
C102 C103 H10H 109.8 . . ?
C102 C103 H10I 109.8 . . ?
C102 C103 C104 109.3(12) . . ?
H10H C103 H10I 108.3 . . ?
C104 C103 H10H 109.8 . . ?
C104 C103 H10I 109.8 . . ?
O101 C104 C103 105.1(9) . . ?
O101 C104 H10J 110.7 . . ?
O101 C104 H10K 110.7 . . ?
C103 C104 H10J 110.7 . . ?
C103 C104 H10K 110.7 . . ?
H10J C104 H10K 108.8 . . ?
C204 O201 C201 103.9(7) . . ?
O201 C201 H20A 110.8 . . ?
O201 C201 H20B 110.8 . . ?
O201 C201 C202 104.8(8) . . ?
H20A C201 H20B 108.9 . . ?
C202 C201 H20A 110.8 . . ?
C202 C201 H20B 110.8 . . ?
C201 C202 H20C 111.0 . . ?
C201 C202 H20D 111.0 . . ?
C201 C202 C203 103.8(9) . . ?
H20C C202 H20D 109.0 . . ?
C203 C202 H20C 111.0 . . ?
C203 C202 H20D 111.0 . . ?
C202 C203 H20E 111.0 . . ?
C202 C203 H20F 111.0 . . ?
H20E C203 H20F 109.0 . . ?
C204 C203 C202 103.9(8) . . ?
C204 C203 H20E 111.0 . . ?
C204 C203 H20F 111.0 . . ?
O201 C204 C203 105.9(8) . . ?
O201 C204 H20G 110.6 . . ?
O201 C204 H20H 110.6 . . ?
C203 C204 H20G 110.6 . . ?
C203 C204 H20H 110.6 . . ?
H20G C204 H20H 108.7 . . ?
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 2.3933(13) . ?
Ir1 P1 2.2483(14) . ?
Ir1 P2 2.2755(13) . ?
Ir1 N7 2.112(4) . ?
Ir1 O1 2.366(4) . ?
Ir1 H 1.68(8) . ?
P1 C12 1.829(6) . ?
P1 C18 1.819(6) . ?
P1 C36 1.801(5) . ?
C12 C13 1.404(8) . ?
C12 C17 1.380(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.357(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(8) . ?
C18 C23 1.398(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(9) . ?
C23 H23 0.9500 . ?
P2 C24 1.832(6) . ?
P2 C30 1.824(6) . ?
P2 C41 1.824(6) . ?
C24 C25 1.381(8) . ?
C24 C29 1.392(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.350(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(8) . ?
C30 C35 1.401(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(8) . ?
C35 H35 0.9500 . ?
Fe1 C36 2.008(5) . ?
Fe1 C37 2.038(6) . ?
Fe1 C38 2.054(6) . ?
Fe1 C39 2.062(6) . ?
Fe1 C40 2.031(6) . ?
Fe1 C41 2.019(6) . ?
Fe1 C42 2.029(6) . ?
Fe1 C43 2.062(6) . ?
Fe1 C44 2.063(6) . ?
Fe1 C45 2.050(6) . ?
C36 C37 1.430(8) . ?
C36 C40 1.439(8) . ?
C37 H37 1.0000 . ?
C37 C38 1.424(8) . ?
C38 H38 1.0000 . ?
C38 C39 1.409(9) . ?
C39 H39 1.0000 . ?
C39 C40 1.421(8) . ?
C40 H40 1.0000 . ?
C41 C42 1.431(8) . ?
C41 C45 1.437(8) . ?
C42 H42 1.0000 . ?
C42 C43 1.437(8) . ?
C43 H43 1.0000 . ?
C43 C44 1.412(10) . ?
C44 H44 1.0000 . ?
C44 C45 1.424(8) . ?
C45 H45 1.0000 . ?
N1 C10 1.466(8) . ?
N1 C2 1.420(7) . ?
N1 C6 1.382(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C2 O2 1.223(7) . ?
C2 N3 1.374(8) . ?
N3 C11 1.462(7) . ?
N3 C4 1.414(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 C5 1.246(8) . ?
C4 N9 1.404(7) . ?
C5 C6 1.387(8) . ?
C5 N7 1.381(7) . ?
C6 O1 1.262(7) . ?
N7 C8 1.331(7) . ?
C8 Cl2 1.705(6) . ?
C8 N9 1.360(7) . ?
O101 C101 1.473(13) . ?
O101 C104 1.410(11) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C101 C102 1.52(2) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 C103 1.403(19) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C103 C104 1.491(14) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
O201 C201 1.432(11) . ?
O201 C204 1.405(11) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.502(15) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 C203 1.514(15) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.500(16) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
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 P1 C12 C13 77.5(5) . . . . ?
Ir1 P1 C12 C17 -98.6(5) . . . . ?
Ir1 P1 C18 C19 22.5(5) . . . . ?
Ir1 P1 C18 C23 -159.2(4) . . . . ?
Ir1 P1 C36 Fe1 -53.2(4) . . . . ?
Ir1 P1 C36 C37 -143.5(5) . . . . ?
Ir1 P1 C36 C40 34.5(5) . . . . ?
Ir1 P2 C24 C25 -131.7(4) . . . . ?
Ir1 P2 C24 C29 51.2(5) . . . . ?
Ir1 P2 C30 C31 -159.3(4) . . . . ?
Ir1 P2 C30 C35 24.4(5) . . . . ?
Ir1 P2 C41 Fe1 -15.6(5) . . . . ?
Ir1 P2 C41 C42 75.5(5) . . . . ?
Ir1 P2 C41 C45 -107.2(5) . . . . ?
Ir1 N7 C8 Cl2 -14.5(11) . . . . ?
Ir1 N7 C8 N9 167.5(6) . . . . ?
P1 C12 C13 C14 -175.5(5) . . . . ?
P1 C12 C17 C16 176.5(5) . . . . ?
P1 C18 C19 C20 176.4(4) . . . . ?
P1 C18 C23 C22 -177.3(5) . . . . ?
P1 C36 C37 Fe1 117.8(5) . . . . ?
P1 C36 C37 C38 177.0(4) . . . . ?
P1 C36 C40 Fe1 -117.6(4) . . . . ?
P1 C36 C40 C39 -178.0(4) . . . . ?
C12 P1 C18 C19 145.9(5) . . . . ?
C12 P1 C18 C23 -35.8(5) . . . . ?
C12 P1 C36 Fe1 -175.7(3) . . . . ?
C12 P1 C36 C37 94.0(5) . . . . ?
C12 P1 C36 C40 -88.0(5) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C13 C12 C17 C16 0.4(9) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C14 C15 C16 C17 2.1(11) . . . . ?
C15 C16 C17 C12 -1.8(10) . . . . ?
C17 C12 C13 C14 0.6(9) . . . . ?
C18 P1 C12 C13 -49.4(5) . . . . ?
C18 P1 C12 C17 134.5(5) . . . . ?
C18 P1 C36 Fe1 77.3(4) . . . . ?
C18 P1 C36 C37 -13.0(6) . . . . ?
C18 P1 C36 C40 165.0(5) . . . . ?
C18 C19 C20 C21 1.3(9) . . . . ?
C19 C18 C23 C22 1.0(9) . . . . ?
C19 C20 C21 C22 0.2(9) . . . . ?
C20 C21 C22 C23 -1.1(9) . . . . ?
C21 C22 C23 C18 0.5(9) . . . . ?
C23 C18 C19 C20 -1.9(8) . . . . ?
P2 C24 C25 C26 -175.8(5) . . . . ?
P2 C24 C29 C28 174.5(5) . . . . ?
P2 C30 C31 C32 -175.5(5) . . . . ?
P2 C30 C35 C34 177.4(4) . . . . ?
P2 C41 C42 Fe1 -121.5(5) . . . . ?
P2 C41 C42 C43 178.5(4) . . . . ?
P2 C41 C45 Fe1 122.0(5) . . . . ?
P2 C41 C45 C44 -178.8(4) . . . . ?
C24 P2 C30 C31 77.6(5) . . . . ?
C24 P2 C30 C35 -98.8(5) . . . . ?
C24 P2 C41 Fe1 108.5(4) . . . . ?
C24 P2 C41 C42 -160.4(5) . . . . ?
C24 P2 C41 C45 17.0(5) . . . . ?
C24 C25 C26 C27 0.3(9) . . . . ?
C25 C24 C29 C28 -2.7(9) . . . . ?
C25 C26 C27 C28 -0.5(10) . . . . ?
C26 C27 C28 C29 -0.8(10) . . . . ?
C27 C28 C29 C24 2.4(9) . . . . ?
C29 C24 C25 C26 1.3(9) . . . . ?
C30 P2 C24 C25 -6.7(5) . . . . ?
C30 P2 C24 C29 176.3(5) . . . . ?
C30 P2 C41 Fe1 -145.4(4) . . . . ?
C30 P2 C41 C42 -54.3(5) . . . . ?
C30 P2 C41 C45 123.0(5) . . . . ?
C30 C31 C32 C33 -2.6(9) . . . . ?
C31 C30 C35 C34 1.0(8) . . . . ?
C31 C32 C33 C34 2.4(9) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C33 C34 C35 C30 -1.2(9) . . . . ?
C35 C30 C31 C32 0.9(9) . . . . ?
Fe1 C36 C37 C38 59.1(4) . . . . ?
Fe1 C36 C40 C39 -60.4(4) . . . . ?
Fe1 C37 C38 C39 59.6(4) . . . . ?
Fe1 C38 C39 C40 57.3(4) . . . . ?
Fe1 C39 C40 C36 58.7(4) . . . . ?
Fe1 C41 C42 C43 -60.0(4) . . . . ?
Fe1 C41 C45 C44 59.2(4) . . . . ?
Fe1 C42 C43 C44 -59.1(4) . . . . ?
Fe1 C43 C44 C45 -58.4(4) . . . . ?
Fe1 C44 C45 C41 -57.9(4) . . . . ?
C36 P1 C12 C13 -156.7(5) . . . . ?
C36 P1 C12 C17 27.3(5) . . . . ?
C36 P1 C18 C19 -107.9(5) . . . . ?
C36 P1 C18 C23 70.4(5) . . . . ?
C36 C37 C38 Fe1 -57.9(4) . . . . ?
C36 C37 C38 C39 1.8(7) . . . . ?
C37 C36 C40 Fe1 60.8(4) . . . . ?
C37 C36 C40 C39 0.4(6) . . . . ?
C37 C38 C39 Fe1 -58.9(4) . . . . ?
C37 C38 C39 C40 -1.6(7) . . . . ?
C38 C39 C40 Fe1 -58.0(4) . . . . ?
C38 C39 C40 C36 0.7(7) . . . . ?
C40 C36 C37 Fe1 -60.5(4) . . . . ?
C40 C36 C37 C38 -1.3(6) . . . . ?
C41 P2 C24 C25 97.9(5) . . . . ?
C41 P2 C24 C29 -79.2(5) . . . . ?
C41 P2 C30 C31 -25.6(5) . . . . ?
C41 P2 C30 C35 158.1(5) . . . . ?
C41 C42 C43 Fe1 58.9(4) . . . . ?
C41 C42 C43 C44 -0.1(7) . . . . ?
C42 C41 C45 Fe1 -60.2(4) . . . . ?
C42 C41 C45 C44 -1.0(7) . . . . ?
C42 C43 C44 Fe1 57.9(4) . . . . ?
C42 C43 C44 C45 -0.5(7) . . . . ?
C43 C44 C45 Fe1 58.8(4) . . . . ?
C43 C44 C45 C41 0.9(7) . . . . ?
C45 C41 C42 Fe1 60.7(4) . . . . ?
C45 C41 C42 C43 0.7(6) . . . . ?
N1 C2 N3 C11 176.2(5) . . . . ?
N1 C2 N3 C4 -0.6(8) . . . . ?
N1 C6 O1 Ir1 176.3(4) . . . . ?
C10 N1 C2 O2 1.7(8) . . . . ?
C10 N1 C2 N3 -178.7(5) . . . . ?
C10 N1 C6 C5 179.0(5) . . . . ?
C10 N1 C6 O1 -1.1(8) . . . . ?
C2 N1 C6 C5 3.7(8) . . . . ?
C2 N1 C6 O1 -176.4(5) . . . . ?
C2 N3 C4 C5 4.2(8) . . . . ?
C2 N3 C4 N9 175.6(5) . . . . ?
O2 C2 N3 C11 -4.3(9) . . . . ?
O2 C2 N3 C4 179.0(5) . . . . ?
N3 C4 C5 C6 -4.0(9) . . . . ?
N3 C4 C5 N7 176.0(5) . . . . ?
N3 C4 N9 C8 -176.1(5) . . . . ?
C11 N3 C4 C5 -172.2(6) . . . . ?
C11 N3 C4 N9 -0.8(8) . . . . ?
C4 C5 C6 N1 0.0(8) . . . . ?
C4 C5 C6 O1 -180.0(6) . . . . ?
C4 C5 N7 Ir1 -175.7(4) . . . . ?
C4 C5 N7 C8 -2.0(6) . . . . ?
C5 C4 N9 C8 -3.8(6) . . . . ?
C5 C6 O1 Ir1 -3.8(6) . . . . ?
C5 N7 C8 Cl2 177.3(4) . . . . ?
C5 N7 C8 N9 -0.6(7) . . . . ?
C6 N1 C2 O2 177.1(5) . . . . ?
C6 N1 C2 N3 -3.3(8) . . . . ?
C6 C5 N7 Ir1 4.3(7) . . . . ?
C6 C5 N7 C8 178.0(5) . . . . ?
N7 C5 C6 N1 180.0(5) . . . . ?
N7 C5 C6 O1 0.0(9) . . . . ?
N7 C8 N9 C4 2.5(6) . . . . ?
Cl2 C8 N9 C4 -175.5(4) . . . . ?
N9 C4 C5 C6 -176.1(5) . . . . ?
N9 C4 C5 N7 3.9(7) . . . . ?
O101 C101 C102 C103 -22(2) . . . . ?
C101 O101 C104 C103 -29.6(13) . . . . ?
C101 C102 C103 C104 4(2) . . . . ?
C102 C103 C104 O101 15.8(19) . . . . ?
C104 O101 C101 C102 32.0(16) . . . . ?
O201 C201 C202 C203 -25.7(15) . . . . ?
C201 O201 C204 C203 -40.7(12) . . . . ?
C201 C202 C203 C204 1.6(13) . . . . ?
C202 C203 C204 O201 23.7(11) . . . . ?
C204 O201 C201 C202 41.5(14) . . . . ?
