#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/87/7028709.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_7028709
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Schneider, Gabriel E.'
'Zampese, Jennifer A.'
'Bolink, Henk J.'
'Pertegás, Antonio'
'Roldan-Carmona, Cristina'
_publ_section_title
;
 Red emitting [Ir(CN)2(NN)](+) complexes employing bidentate
 2,2':6',2''-terpyridine ligands for light-emitting electrochemical cells.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4653
_journal_page_last               4667
_journal_paper_doi               10.1039/c3dt53477d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'4(C44 H33 Ir N5 O), C4 H10 O, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C184 H148 F24 Ir4 N22 O5 P4'
_chemical_formula_weight         4096.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 124.848(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   55.632(4)
_cell_length_b                   10.5213(11)
_cell_length_c                   34.013(2)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.51
_cell_measurement_theta_min      4.32
_cell_volume                     16338(2)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'ω 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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            163250
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  0.7978
_exptl_absorpt_correction_T_min  0.3841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8120
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         20080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0013P)²+30.8931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                18711
_reflns_number_total             20080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53477d.txt
_cod_data_source_block           gs89
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7028709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ir1A Ir 0.674344(2) 0.568870(9) 0.730953(3) 0.02087(3) Uani 1 1 d . . .
N1A N 0.65418(5) 0.4820(2) 0.76149(8) 0.0227(4) Uani 1 1 d . . .
N2A N 0.63246(4) 0.4962(2) 0.66857(7) 0.0226(4) Uani 1 1 d . . .
N3A N 0.62097(6) 0.7286(2) 0.60915(9) 0.0321(5) Uani 1 1 d . . .
C1A C 0.66354(6) 0.4934(3) 0.80723(9) 0.0278(5) Uani 1 1 d . . .
H1AA H 0.6796 0.5484 0.8275 0.033 Uiso 1 1 calc R . .
C2A C 0.65081(6) 0.4282(3) 0.82632(10) 0.0306(6) Uani 1 1 d . . .
H2AA H 0.6578 0.4394 0.8589 0.037 Uiso 1 1 calc R . .
C3A C 0.62781(6) 0.3467(3) 0.79721(10) 0.0301(6) Uani 1 1 d . . .
H3AA H 0.6191 0.2988 0.8096 0.036 Uiso 1 1 calc R . .
C4A C 0.61772(6) 0.3363(3) 0.74944(10) 0.0283(5) Uani 1 1 d . . .
H4AA H 0.6018 0.2815 0.7287 0.034 Uiso 1 1 calc R . .
C5A C 0.63083(5) 0.4053(2) 0.73200(9) 0.0226(5) Uani 1 1 d . . .
C6A C 0.62090(6) 0.4048(2) 0.68137(9) 0.0240(5) Uani 1 1 d . . .
C7A C 0.60085(6) 0.3160(3) 0.64897(10) 0.0272(5) Uani 1 1 d . . .
H7AA H 0.5935 0.2527 0.6594 0.033 Uiso 1 1 calc R . .
C8A C 0.59144(6) 0.3194(3) 0.60136(10) 0.0281(5) Uani 1 1 d . . .
C9A C 0.60213(6) 0.4179(3) 0.58794(10) 0.0289(6) Uani 1 1 d . . .
H9AA H 0.5959 0.4251 0.5556 0.035 Uiso 1 1 calc R . .
C10A C 0.62180(6) 0.5054(2) 0.62155(9) 0.0247(5) Uani 1 1 d . . .
C11A C 0.63047(6) 0.6159(3) 0.60498(9) 0.0253(5) Uani 1 1 d . . .
C12A C 0.64541(6) 0.6001(3) 0.58406(10) 0.0282(5) Uani 1 1 d . . .
H12A H 0.6514 0.5179 0.5814 0.034 Uiso 1 1 calc R . .
C13A C 0.65152(7) 0.7060(3) 0.56689(10) 0.0332(6) Uani 1 1 d . . .
H13A H 0.6620 0.6982 0.5527 0.040 Uiso 1 1 calc R . .
C14A C 0.64196(7) 0.8235(3) 0.57105(11) 0.0364(7) Uani 1 1 d . . .
H14A H 0.6457 0.8982 0.5596 0.044 Uiso 1 1 calc R . .
C15A C 0.62698(7) 0.8295(3) 0.59205(12) 0.0375(7) Uani 1 1 d . . .
H15A H 0.6205 0.9105 0.5946 0.045 Uiso 1 1 calc R . .
C16A C 0.57109(6) 0.2224(3) 0.56659(10) 0.0322(6) Uani 1 1 d . . .
C17A C 0.57181(8) 0.0980(3) 0.58136(12) 0.0410(8) Uani 1 1 d . . .
H17A H 0.5845 0.0773 0.6144 0.049 Uiso 1 1 calc R . .
C18A C 0.55439(9) 0.0042(3) 0.54870(13) 0.0492(9) Uani 1 1 d . . .
H18A H 0.5555 -0.0804 0.5594 0.059 Uiso 1 1 calc R . .
C19A C 0.53538(8) 0.0334(3) 0.50048(13) 0.0453(8) Uani 1 1 d . . .
C20A C 0.53391(7) 0.1569(3) 0.48512(12) 0.0426(8) Uani 1 1 d . . .
H20A H 0.5208 0.1778 0.4522 0.051 Uiso 1 1 calc R . .
C21A C 0.55180(7) 0.2502(3) 0.51814(11) 0.0374(7) Uani 1 1 d . . .
H21A H 0.5508 0.3345 0.5073 0.045 Uiso 1 1 calc R . .
O1A O 0.51952(7) -0.0658(3) 0.47144(10) 0.0622(9) Uani 1 1 d . . .
C22A C 0.50102(11) -0.0415(4) 0.42104(15) 0.0725(15) Uani 1 1 d . . .
H22A H 0.4869 0.0252 0.4145 0.109 Uiso 1 1 calc R . .
H22B H 0.4905 -0.1194 0.4041 0.109 Uiso 1 1 calc R . .
H22C H 0.5130 -0.0137 0.4099 0.109 Uiso 1 1 calc R . .
C23A C 0.71095(6) 0.6212(3) 0.79286(9) 0.0249(5) Uani 1 1 d . . .
C24A C 0.73666(6) 0.5510(3) 0.82178(10) 0.0307(6) Uani 1 1 d . . .
H24A H 0.7383 0.4693 0.8116 0.037 Uiso 1 1 calc R . .
C25A C 0.75990(7) 0.5989(3) 0.86525(11) 0.0361(7) Uani 1 1 d . . .
H25A H 0.7772 0.5495 0.8844 0.043 Uiso 1 1 calc R . .
C26A C 0.75824(7) 0.7173(3) 0.88106(11) 0.0394(7) Uani 1 1 d . . .
H26A H 0.7743 0.7485 0.9110 0.047 Uiso 1 1 calc R . .
C27A C 0.73341(7) 0.7901(3) 0.85353(10) 0.0353(6) Uani 1 1 d . . .
H27A H 0.7322 0.8716 0.8643 0.042 Uiso 1 1 calc R . .
C28A C 0.70982(6) 0.7431(3) 0.80931(9) 0.0266(5) Uani 1 1 d . . .
C29A C 0.68220(6) 0.8099(3) 0.77846(10) 0.0268(5) Uani 1 1 d . . .
C30A C 0.67572(7) 0.9318(3) 0.78596(11) 0.0346(6) Uani 1 1 d . . .
H30A H 0.6903 0.9799 0.8128 0.042 Uiso 1 1 calc R . .
C31A C 0.64843(8) 0.9825(3) 0.75482(12) 0.0394(7) Uani 1 1 d . . .
H31A H 0.6441 1.0660 0.7597 0.047 Uiso 1 1 calc R . .
C32A C 0.62717(7) 0.9107(3) 0.71612(11) 0.0363(7) Uani 1 1 d . . .
H32A H 0.6079 0.9433 0.6946 0.044 Uiso 1 1 calc R . .
C33A C 0.63443(6) 0.7911(3) 0.70945(10) 0.0299(6) Uani 1 1 d . . .
H33A H 0.6199 0.7418 0.6829 0.036 Uiso 1 1 calc R . .
N4A N 0.66134(5) 0.7421(2) 0.73932(8) 0.0242(4) Uani 1 1 d . . .
C34A C 0.69400(6) 0.6380(3) 0.70077(9) 0.0250(5) Uani 1 1 d . . .
C35A C 0.69609(6) 0.7652(3) 0.69082(10) 0.0313(6) Uani 1 1 d . . .
H35A H 0.6871 0.8296 0.6978 0.038 Uiso 1 1 calc R . .
C36A C 0.71115(7) 0.7985(3) 0.67097(11) 0.0369(7) Uani 1 1 d . . .
H36A H 0.7121 0.8853 0.6643 0.044 Uiso 1 1 calc R . .
C37A C 0.72476(7) 0.7069(4) 0.66080(11) 0.0407(7) Uani 1 1 d . . .
H37A H 0.7347 0.7305 0.6467 0.049 Uiso 1 1 calc R . .
C38A C 0.72369(7) 0.5809(3) 0.67134(11) 0.0361(7) Uani 1 1 d . . .
H38A H 0.7332 0.5176 0.6649 0.043 Uiso 1 1 calc R . .
C39A C 0.70862(6) 0.5470(3) 0.69140(10) 0.0283(5) Uani 1 1 d . . .
C40A C 0.70712(6) 0.4167(3) 0.70495(9) 0.0281(5) Uani 1 1 d . . .
C41A C 0.72005(7) 0.3096(3) 0.69983(11) 0.0365(7) Uani 1 1 d . . .
H41A H 0.7305 0.3177 0.6856 0.044 Uiso 1 1 calc R . .
C42A C 0.71765(7) 0.1927(3) 0.71546(13) 0.0425(8) Uani 1 1 d . . .
H42A H 0.7263 0.1198 0.7118 0.051 Uiso 1 1 calc R . .
C43A C 0.70264(7) 0.1822(3) 0.73653(13) 0.0404(7) Uani 1 1 d . . .
H43A H 0.7009 0.1023 0.7477 0.048 Uiso 1 1 calc R . .
C44A C 0.69035(6) 0.2893(3) 0.74108(11) 0.0327(6) Uani 1 1 d . . .
H44A H 0.6802 0.2822 0.7559 0.039 Uiso 1 1 calc R . .
N5A N 0.69211(5) 0.4039(2) 0.72542(8) 0.0248(4) Uani 1 1 d . . .
Ir1B Ir 0.604457(2) -0.361410(9) 0.911942(3) 0.02114(3) Uani 1 1 d . . .
N1B N 0.62470(5) -0.2221(2) 0.89393(8) 0.0252(4) Uani 1 1 d . . .
N2B N 0.59449(5) -0.4277(2) 0.84242(8) 0.0246(4) Uani 1 1 d . . .
N3B N 0.59940(7) -0.6959(3) 0.87025(10) 0.0439(7) Uani 1 1 d . . .
C1B C 0.64117(6) -0.1254(3) 0.92237(10) 0.0319(6) Uani 1 1 d . . .
H1BA H 0.6449 -0.1181 0.9532 0.038 Uiso 1 1 calc R . .
C2B C 0.65290(7) -0.0362(3) 0.90808(12) 0.0415(8) Uani 1 1 d . . .
H2BA H 0.6642 0.0323 0.9287 0.050 Uiso 1 1 calc R . .
C3B C 0.64813(8) -0.0473(4) 0.86376(12) 0.0468(9) Uani 1 1 d . . .
H3BA H 0.6561 0.0131 0.8534 0.056 Uiso 1 1 calc R . .
C4B C 0.63158(7) -0.1478(3) 0.83477(11) 0.0399(7) Uani 1 1 d . . .
H4BA H 0.6284 -0.1587 0.8044 0.048 Uiso 1 1 calc R . .
C5B C 0.61971(6) -0.2327(3) 0.85032(9) 0.0265(5) Uani 1 1 d . . .
C6B C 0.60029(6) -0.3384(2) 0.82024(9) 0.0250(5) Uani 1 1 d . . .
C7B C 0.58861(6) -0.3418(3) 0.77172(9) 0.0279(5) Uani 1 1 d . . .
H7BA H 0.5938 -0.2780 0.7581 0.033 Uiso 1 1 calc R . .
C8B C 0.56935(6) -0.4381(3) 0.74292(9) 0.0267(5) Uani 1 1 d . . .
C9B C 0.56349(6) -0.5295(3) 0.76578(10) 0.0298(6) Uani 1 1 d . . .
H9BA H 0.5502 -0.5963 0.7475 0.036 Uiso 1 1 calc R . .
C10B C 0.57686(6) -0.5249(3) 0.81509(10) 0.0277(5) Uani 1 1 d . . .
C11B C 0.57405(8) -0.6374(3) 0.83883(11) 0.0350(6) Uani 1 1 d . . .
C12B C 0.54717(9) -0.6814(4) 0.82617(14) 0.0506(9) Uani 1 1 d . . .
H12B H 0.5296 -0.6369 0.8036 0.061 Uiso 1 1 calc R . .
C13B C 0.54656(13) -0.7931(4) 0.84754(17) 0.0662(13) Uani 1 1 d . . .
H13B H 0.5285 -0.8269 0.8396 0.079 Uiso 1 1 calc R . .
C14B C 0.57215(14) -0.8531(4) 0.87981(18) 0.0724(15) Uani 1 1 d . . .
H14B H 0.5721 -0.9291 0.8948 0.087 Uiso 1 1 calc R . .
C15B C 0.59814(12) -0.8035(4) 0.89074(16) 0.0627(12) Uani 1 1 d . . .
H15B H 0.6159 -0.8464 0.9135 0.075 Uiso 1 1 calc R . .
C16B C 0.55782(6) -0.4461(3) 0.69142(9) 0.0272(5) Uani 1 1 d . . .
C17B C 0.55840(8) -0.3417(3) 0.66727(10) 0.0377(7) Uani 1 1 d . . .
H17B H 0.5653 -0.2627 0.6836 0.045 Uiso 1 1 calc R . .
C18B C 0.54917(8) -0.3493(3) 0.61976(11) 0.0408(7) Uani 1 1 d . . .
H18B H 0.5498 -0.2764 0.6039 0.049 Uiso 1 1 calc R . .
C19B C 0.53906(7) -0.4643(3) 0.59582(10) 0.0356(7) Uani 1 1 d . . .
C20B C 0.53809(6) -0.5699(3) 0.61918(11) 0.0343(6) Uani 1 1 d . . .
H20B H 0.5312 -0.6488 0.6028 0.041 Uiso 1 1 calc R . .
C21B C 0.54712(6) -0.5605(3) 0.66635(10) 0.0291(6) Uani 1 1 d . . .
H21B H 0.5460 -0.6331 0.6819 0.035 Uiso 1 1 calc R . .
O1B O 0.53008(6) -0.4834(3) 0.54996(8) 0.0494(6) Uani 1 1 d . . .
C22B C 0.53130(10) -0.3788(4) 0.52456(12) 0.0596(11) Uani 1 1 d . . .
H22D H 0.5186 -0.3104 0.5223 0.089 Uiso 1 1 calc R . .
H22E H 0.5246 -0.4062 0.4923 0.089 Uiso 1 1 calc R . .
H22F H 0.5515 -0.3480 0.5416 0.089 Uiso 1 1 calc R . .
C23B C 0.58269(6) -0.4855(3) 0.92603(9) 0.0272(5) Uani 1 1 d . . .
C24B C 0.59375(7) -0.5896(3) 0.95685(10) 0.0343(6) Uani 1 1 d . . .
H24B H 0.6140 -0.6100 0.9736 0.041 Uiso 1 1 calc R . .
C25B C 0.57568(9) -0.6645(4) 0.96357(13) 0.0465(8) Uani 1 1 d . . .
H25B H 0.5837 -0.7348 0.9849 0.056 Uiso 1 1 calc R . .
C26B C 0.54645(9) -0.6377(4) 0.93985(14) 0.0526(9) Uani 1 1 d . . .
H26B H 0.5342 -0.6907 0.9439 0.063 Uiso 1 1 calc R . .
C27B C 0.53484(8) -0.5327(4) 0.90987(14) 0.0489(9) Uani 1 1 d . . .
H27B H 0.5147 -0.5123 0.8940 0.059 Uiso 1 1 calc R . .
C28B C 0.55281(6) -0.4571(3) 0.90299(11) 0.0341(6) Uani 1 1 d . . .
C29B C 0.54242(6) -0.3471(3) 0.87172(11) 0.0357(7) Uani 1 1 d . . .
C30B C 0.51351(7) -0.3048(4) 0.84340(15) 0.0549(10) Uani 1 1 d . . .
H30B H 0.4988 -0.3480 0.8442 0.066 Uiso 1 1 calc R . .
C31B C 0.50622(8) -0.2006(4) 0.81432(17) 0.0626(12) Uani 1 1 d . . .
H31B H 0.4864 -0.1729 0.7945 0.075 Uiso 1 1 calc R . .
C32B C 0.52757(8) -0.1366(3) 0.81386(13) 0.0500(10) Uani 1 1 d . . .
H32B H 0.5229 -0.0635 0.7943 0.060 Uiso 1 1 calc R . .
C33B C 0.55592(7) -0.1807(3) 0.84242(11) 0.0370(7) Uani 1 1 d . . .
H33B H 0.5708 -0.1372 0.8422 0.044 Uiso 1 1 calc R . .
N4B N 0.56326(5) -0.2836(2) 0.87072(8) 0.0290(5) Uani 1 1 d . . .
C34B C 0.61562(6) -0.2770(3) 0.97295(9) 0.0257(5) Uani 1 1 d . . .
C35B C 0.59983(7) -0.1873(3) 0.97939(11) 0.0331(6) Uani 1 1 d . . .
H35B H 0.5810 -0.1619 0.9528 0.040 Uiso 1 1 calc R . .
C36B C 0.61109(7) -0.1340(3) 1.02430(12) 0.0378(7) Uani 1 1 d . . .
H36B H 0.5999 -0.0729 1.0279 0.045 Uiso 1 1 calc R . .
C37B C 0.63835(8) -0.1692(3) 1.06364(11) 0.0404(7) Uani 1 1 d . . .
H37B H 0.6459 -0.1324 1.0941 0.048 Uiso 1 1 calc R . .
C38B C 0.65445(7) -0.2576(3) 1.05834(10) 0.0357(7) Uani 1 1 d . . .
H38B H 0.6732 -0.2818 1.0853 0.043 Uiso 1 1 calc R . .
C39B C 0.64348(6) -0.3124(3) 1.01363(10) 0.0281(5) Uani 1 1 d . . .
C40B C 0.65879(6) -0.4073(3) 1.00499(10) 0.0279(5) Uani 1 1 d . . .
C41B C 0.68558(7) -0.4628(3) 1.03914(11) 0.0372(7) Uani 1 1 d . . .
H41B H 0.6957 -0.4374 1.0717 0.045 Uiso 1 1 calc R . .
C42B C 0.69758(7) -0.5537(3) 1.02641(13) 0.0438(8) Uani 1 1 d . . .
H42B H 0.7160 -0.5907 1.0499 0.053 Uiso 1 1 calc R . .
C43B C 0.68261(7) -0.5909(3) 0.97911(13) 0.0426(8) Uani 1 1 d . . .
H43B H 0.6905 -0.6541 0.9695 0.051 Uiso 1 1 calc R . .
C44B C 0.65592(7) -0.5345(3) 0.94584(11) 0.0340(6) Uani 1 1 d . . .
H44B H 0.6456 -0.5601 0.9133 0.041 Uiso 1 1 calc R . .
N5B N 0.64423(5) -0.4449(2) 0.95819(8) 0.0264(5) Uani 1 1 d . . .
P1 P 0.715049(19) 0.19429(8) 0.89531(3) 0.04130(19) Uani 1 1 d . . .
F10 F 0.6859(3) 0.1796(14) 0.8413(7) 0.044(2) Uani 0.540(11) 1 d P A 1
F11 F 0.71368(16) 0.3492(7) 0.8974(3) 0.073(3) Uani 0.540(11) 1 d P A 1
F12 F 0.7384(2) 0.2007(16) 0.8864(4) 0.129(5) Uani 0.540(11) 1 d P A 1
F13 F 0.7150(3) 0.0474(8) 0.8988(4) 0.093(4) Uani 0.540(11) 1 d P A 1
F14 F 0.6914(2) 0.1998(10) 0.9084(5) 0.093(3) Uani 0.540(11) 1 d P A 1
F15 F 0.7444(3) 0.1939(14) 0.9457(5) 0.069(4) Uani 0.540(11) 1 d P A 1
F10' F 0.6898(4) 0.2002(19) 0.8409(7) 0.069(5) Uani 0.460(11) 1 d P A 2
F11' F 0.7200(3) 0.3253(8) 0.8803(4) 0.085(4) Uani 0.460(11) 1 d P A 2
F12' F 0.73254(18) 0.1287(8) 0.8731(3) 0.061(2) Uani 0.460(11) 1 d P A 2
F13' F 0.7102(3) 0.0498(11) 0.9026(5) 0.067(3) Uani 0.460(11) 1 d P A 2
F14' F 0.6966(3) 0.2430(16) 0.9116(3) 0.113(6) Uani 0.460(11) 1 d P A 2
F15' F 0.7398(4) 0.2041(13) 0.9532(6) 0.060(4) Uani 0.460(11) 1 d P A 2
P2 P 0.557440(19) 0.06015(7) 0.72085(3) 0.03659(17) Uani 1 1 d . . .
F20 F 0.5593(4) 0.127(2) 0.6829(7) 0.065(3) Uani 0.595(14) 1 d P B 1
F21 F 0.5636(3) 0.1840(9) 0.7492(5) 0.081(3) Uani 0.595(14) 1 d P B 1
F22 F 0.59259(10) 0.0456(10) 0.7508(2) 0.079(2) Uani 0.595(14) 1 d P B 1
F23 F 0.5538(3) -0.0645(6) 0.6930(4) 0.101(4) Uani 0.595(14) 1 d P B 1
F24 F 0.52440(11) 0.0769(10) 0.6915(2) 0.085(3) Uani 0.595(14) 1 d P B 1
F25 F 0.5568(3) -0.0167(13) 0.7596(4) 0.077(4) Uani 0.595(14) 1 d P B 1
F20' F 0.5657(6) 0.133(3) 0.6852(11) 0.058(4) Uani 0.405(14) 1 d P B 2
F21' F 0.5752(5) 0.1634(19) 0.7583(7) 0.110(8) Uani 0.405(14) 1 d P B 2
F22' F 0.5826(3) -0.0349(12) 0.7420(4) 0.084(4) Uani 0.405(14) 1 d P B 2
F23' F 0.5369(3) -0.0421(13) 0.6794(3) 0.092(5) Uani 0.405(14) 1 d P B 2
F24' F 0.5298(3) 0.1548(14) 0.6942(6) 0.124(5) Uani 0.405(14) 1 d P B 2
F25' F 0.5476(5) 0.0001(18) 0.7527(7) 0.096(7) Uani 0.405(14) 1 d P B 2
N100 N 0.67988(14) 0.0849(5) 1.02296(18) 0.0949(17) Uani 1 1 d . . .
C100 C 0.69990(13) 0.0626(4) 1.02345(14) 0.0627(13) Uani 1 1 d . . .
C101 C 0.72519(11) 0.0315(5) 1.02297(17) 0.0710(14) Uani 1 1 d . . .
H10A H 0.7237 -0.0569 1.0127 0.107 Uiso 1 1 calc R . .
H10B H 0.7431 0.0422 1.0552 0.107 Uiso 1 1 calc R . .
H10C H 0.7258 0.0881 1.0007 0.107 Uiso 1 1 calc R . .
O200 O 0.7500 -0.2500 1.0000 0.0686(14) Uani 1 2 d S . .
C201 C 0.7721(2) -0.2615(9) 1.0440(3) 0.071(3) Uani 0.50 1 d P C 1
H20C H 0.7803 -0.3473 1.0467 0.085 Uiso 0.50 1 calc PR C 1
H20D H 0.7640 -0.2630 1.0634 0.085 Uiso 0.50 1 calc PR C 1
C301 C 0.7750(2) -0.1741(10) 1.0222(4) 0.070(3) Uani 0.50 1 d P C 2
H30C H 0.7842 -0.1893 1.0049 0.084 Uiso 0.50 1 calc PR C 2
H30D H 0.7681 -0.0849 1.0156 0.084 Uiso 0.50 1 calc PR C 2
C202 C 0.79568(13) -0.1803(6) 1.0671(3) 0.113(3) Uani 0.50 1 d P C 1
H20E H 0.8077 -0.1923 1.0547 0.170 Uiso 0.50 1 calc PR C 1
H20F H 0.8075 -0.1983 1.1016 0.170 Uiso 0.50 1 calc PR C 1
H20G H 0.7887 -0.0923 1.0616 0.170 Uiso 0.50 1 calc PR C 1
C302 C 0.79568(13) -0.1803(6) 1.0671(3) 0.113(3) Uani 0.50 1 d P C 2
H30E H 0.7904 -0.1288 1.0852 0.170 Uiso 0.50 1 calc PR C 2
H30F H 0.8139 -0.1478 1.0726 0.170 Uiso 0.50 1 calc PR C 2
H30G H 0.7985 -0.2688 1.0778 0.170 Uiso 0.50 1 calc PR C 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C23A Ir1A C34A 85.09(11) . .
C23A Ir1A N4A 80.56(10) . .
C34A Ir1A N4A 95.03(10) . .
C23A Ir1A N5A 94.31(10) . .
C34A Ir1A N5A 80.15(10) . .
N4A Ir1A N5A 173.29(9) . .
C23A Ir1A N1A 96.23(10) . .
C34A Ir1A N1A 175.63(10) . .
N4A Ir1A N1A 89.30(9) . .
N5A Ir1A N1A 95.58(9) . .
C23A Ir1A N2A 172.14(10) . .
C34A Ir1A N2A 102.56(9) . .
N4A Ir1A N2A 100.36(8) . .
N5A Ir1A N2A 85.32(8) . .
N1A Ir1A N2A 76.01(8) . .
C1A N1A C5A 119.0(2) . .
C1A N1A Ir1A 124.64(18) . .
C5A N1A Ir1A 116.30(17) . .
C10A N2A C6A 117.4(2) . .
C10A N2A Ir1A 128.32(18) . .
C6A N2A Ir1A 111.73(16) . .
C11A N3A C15A 116.3(3) . .
N1A C1A C2A 122.6(3) . .
N1A C1A H1AA 118.7 . .
C2A C1A H1AA 118.7 . .
C3A C2A C1A 119.0(3) . .
C3A C2A H2AA 120.5 . .
C1A C2A H2AA 120.5 . .
C2A C3A C4A 118.6(3) . .
C2A C3A H3AA 120.7 . .
C4A C3A H3AA 120.7 . .
C5A C4A C3A 120.1(3) . .
C5A C4A H4AA 119.9 . .
C3A C4A H4AA 119.9 . .
N1A C5A C4A 120.7(2) . .
N1A C5A C6A 115.1(2) . .
C4A C5A C6A 124.1(2) . .
N2A C6A C7A 122.3(2) . .
N2A C6A C5A 116.1(2) . .
C7A C6A C5A 121.6(2) . .
C6A C7A C8A 120.3(3) . .
C6A C7A H7AA 119.8 . .
C8A C7A H7AA 119.8 . .
C7A C8A C9A 117.0(2) . .
C7A C8A C16A 121.4(3) . .
C9A C8A C16A 121.7(3) . .
C10A C9A C8A 120.4(3) . .
C10A C9A H9AA 119.8 . .
C8A C9A H9AA 119.8 . .
N2A C10A C9A 122.2(3) . .
N2A C10A C11A 119.0(2) . .
C9A C10A C11A 118.7(2) . .
N3A C11A C12A 123.6(3) . .
N3A C11A C10A 114.8(3) . .
C12A C11A C10A 121.5(2) . .
C11A C12A C13A 119.0(3) . .
C11A C12A H12A 120.5 . .
C13A C12A H12A 120.5 . .
C14A C13A C12A 118.2(3) . .
C14A C13A H13A 120.9 . .
C12A C13A H13A 120.9 . .
C15A C14A C13A 118.5(3) . .
C15A C14A H14A 120.8 . .
C13A C14A H14A 120.8 . .
N3A C15A C14A 124.4(3) . .
N3A C15A H15A 117.8 . .
C14A C15A H15A 117.8 . .
C21A C16A C17A 117.9(3) . .
C21A C16A C8A 121.5(3) . .
C17A C16A C8A 120.5(3) . .
C18A C17A C16A 121.2(3) . .
C18A C17A H17A 119.4 . .
C16A C17A H17A 119.4 . .
C17A C18A C19A 120.2(3) . .
C17A C18A H18A 119.9 . .
C19A C18A H18A 119.9 . .
O1A C19A C20A 124.9(3) . .
O1A C19A C18A 115.4(3) . .
C20A C19A C18A 119.7(3) . .
C19A C20A C21A 119.7(3) . .
C19A C20A H20A 120.1 . .
C21A C20A H20A 120.1 . .
C16A C21A C20A 121.3(3) . .
C16A C21A H21A 119.3 . .
C20A C21A H21A 119.3 . .
C19A O1A C22A 117.2(3) . .
O1A C22A H22A 109.5 . .
O1A C22A H22B 109.5 . .
H22A C22A H22B 109.5 . .
O1A C22A H22C 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
C24A C23A C28A 117.4(2) . .
C24A C23A Ir1A 127.9(2) . .
C28A C23A Ir1A 114.71(19) . .
C25A C24A C23A 120.9(3) . .
C25A C24A H24A 119.5 . .
C23A C24A H24A 119.5 . .
C26A C25A C24A 120.9(3) . .
C26A C25A H25A 119.6 . .
C24A C25A H25A 119.6 . .
C27A C26A C25A 120.1(3) . .
C27A C26A H26A 119.9 . .
C25A C26A H26A 119.9 . .
C26A C27A C28A 119.5(3) . .
C26A C27A H27A 120.2 . .
C28A C27A H27A 120.2 . .
C27A C28A C23A 121.2(3) . .
C27A C28A C29A 123.9(3) . .
C23A C28A C29A 114.9(2) . .
N4A C29A C30A 119.7(3) . .
N4A C29A C28A 114.2(2) . .
C30A C29A C28A 126.1(3) . .
C31A C30A C29A 120.3(3) . .
C31A C30A H30A 119.8 . .
C29A C30A H30A 119.8 . .
C30A C31A C32A 119.3(3) . .
C30A C31A H31A 120.3 . .
C32A C31A H31A 120.3 . .
C33A C32A C31A 118.8(3) . .
C33A C32A H32A 120.6 . .
C31A C32A H32A 120.6 . .
N4A C33A C32A 122.1(3) . .
N4A C33A H33A 119.0 . .
C32A C33A H33A 119.0 . .
C33A N4A C29A 119.8(2) . .
C33A N4A Ir1A 124.66(18) . .
C29A N4A Ir1A 115.58(18) . .
C35A C34A C39A 117.2(3) . .
C35A C34A Ir1A 127.7(2) . .
C39A C34A Ir1A 115.0(2) . .
C36A C35A C34A 121.0(3) . .
C36A C35A H35A 119.5 . .
C34A C35A H35A 119.5 . .
C37A C36A C35A 120.9(3) . .
C37A C36A H36A 119.6 . .
C35A C36A H36A 119.6 . .
C38A C37A C36A 119.4(3) . .
C38A C37A H37A 120.3 . .
C36A C37A H37A 120.3 . .
C37A C38A C39A 119.9(3) . .
C37A C38A H38A 120.1 . .
C39A C38A H38A 120.1 . .
C38A C39A C34A 121.6(3) . .
C38A C39A C40A 123.4(3) . .
C34A C39A C40A 114.9(3) . .
N5A C40A C41A 119.4(3) . .
N5A C40A C39A 114.5(2) . .
C41A C40A C39A 126.1(3) . .
C42A C41A C40A 120.1(3) . .
C42A C41A H41A 120.0 . .
C40A C41A H41A 120.0 . .
C41A C42A C43A 119.5(3) . .
C41A C42A H42A 120.2 . .
C43A C42A H42A 120.2 . .
C44A C43A C42A 118.7(3) . .
C44A C43A H43A 120.6 . .
C42A C43A H43A 120.6 . .
N5A C44A C43A 122.6(3) . .
N5A C44A H44A 118.7 . .
C43A C44A H44A 118.7 . .
C44A N5A C40A 119.6(2) . .
C44A N5A Ir1A 125.0(2) . .
C40A N5A Ir1A 115.40(18) . .
C34B Ir1B C23B 85.04(11) . .
C34B Ir1B N5B 80.48(11) . .
C23B Ir1B N5B 94.14(10) . .
C34B Ir1B N4B 95.44(10) . .
C23B Ir1B N4B 80.38(11) . .
N5B Ir1B N4B 173.48(10) . .
C34B Ir1B N1B 95.20(10) . .
C23B Ir1B N1B 175.88(10) . .
N5B Ir1B N1B 89.96(9) . .
N4B Ir1B N1B 95.51(9) . .
C34B Ir1B N2B 171.25(10) . .
C23B Ir1B N2B 103.43(10) . .
N5B Ir1B N2B 100.80(9) . .
N4B Ir1B N2B 84.00(9) . .
N1B Ir1B N2B 76.19(9) . .
C1B N1B C5B 118.9(2) . .
C1B N1B Ir1B 124.6(2) . .
C5B N1B Ir1B 116.55(17) . .
C10B N2B C6B 116.9(2) . .
C10B N2B Ir1B 127.88(19) . .
C6B N2B Ir1B 112.49(17) . .
C11B N3B C15B 117.1(4) . .
N1B C1B C2B 121.8(3) . .
N1B C1B H1BA 119.1 . .
C2B C1B H1BA 119.1 . .
C3B C2B C1B 119.6(3) . .
C3B C2B H2BA 120.2 . .
C1B C2B H2BA 120.2 . .
C2B C3B C4B 118.6(3) . .
C2B C3B H3BA 120.7 . .
C4B C3B H3BA 120.7 . .
C3B C4B C5B 119.4(3) . .
C3B C4B H4BA 120.3 . .
C5B C4B H4BA 120.3 . .
N1B C5B C4B 121.6(3) . .
N1B C5B C6B 115.6(2) . .
C4B C5B C6B 122.7(3) . .
N2B C6B C7B 123.1(2) . .
N2B C6B C5B 116.7(2) . .
C7B C6B C5B 120.2(3) . .
C6B C7B C8B 120.4(3) . .
C6B C7B H7BA 119.8 . .
C8B C7B H7BA 119.8 . .
C9B C8B C7B 116.3(3) . .
C9B C8B C16B 122.7(2) . .
C7B C8B C16B 120.8(3) . .
C8B C9B C10B 121.0(3) . .
C8B C9B H9BA 119.5 . .
C10B C9B H9BA 119.5 . .
N2B C10B C9B 122.2(3) . .
N2B C10B C11B 119.1(2) . .
C9B C10B C11B 118.4(2) . .
N3B C11B C12B 123.7(3) . .
N3B C11B C10B 114.2(3) . .
C12B C11B C10B 121.9(3) . .
C11B C12B C13B 117.8(4) . .
C11B C12B H12B 121.1 . .
C13B C12B H12B 121.1 . .
C14B C13B C12B 119.2(4) . .
C14B C13B H13B 120.4 . .
C12B C13B H13B 120.4 . .
C13B C14B C15B 119.8(4) . .
C13B C14B H14B 120.1 . .
C15B C14B H14B 120.1 . .
N3B C15B C14B 122.3(5) . .
N3B C15B H15B 118.8 . .
C14B C15B H15B 118.8 . .
C17B C16B C21B 117.9(3) . .
C17B C16B C8B 121.0(3) . .
C21B C16B C8B 121.0(3) . .
C16B C17B C18B 121.7(3) . .
C16B C17B H17B 119.1 . .
C18B C17B H17B 119.1 . .
C19B C18B C17B 119.3(3) . .
C19B C18B H18B 120.3 . .
C17B C18B H18B 120.3 . .
O1B C19B C20B 115.6(3) . .
O1B C19B C18B 124.4(3) . .
C20B C19B C18B 119.9(3) . .
C21B C20B C19B 120.1(3) . .
C21B C20B H20B 120.0 . .
C19B C20B H20B 120.0 . .
C20B C21B C16B 121.0(3) . .
C20B C21B H21B 119.5 . .
C16B C21B H21B 119.5 . .
C19B O1B C22B 118.1(3) . .
O1B C22B H22D 109.5 . .
O1B C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
O1B C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C24B C23B C28B 117.3(3) . .
C24B C23B Ir1B 128.4(2) . .
C28B C23B Ir1B 114.2(2) . .
C23B C24B C25B 121.2(3) . .
C23B C24B H24B 119.4 . .
C25B C24B H24B 119.4 . .
C26B C25B C24B 120.8(3) . .
C26B C25B H25B 119.6 . .
C24B C25B H25B 119.6 . .
C25B C26B C27B 119.6(3) . .
C25B C26B H26B 120.2 . .
C27B C26B H26B 120.2 . .
C26B C27B C28B 119.9(3) . .
C26B C27B H27B 120.0 . .
C28B C27B H27B 120.0 . .
C27B C28B C23B 121.1(3) . .
C27B C28B C29B 123.6(3) . .
C23B C28B C29B 115.3(3) . .
N4B C29B C30B 119.4(3) . .
N4B C29B C28B 115.1(3) . .
C30B C29B C28B 125.5(3) . .
C31B C30B C29B 120.1(4) . .
C31B C30B H30B 119.9 . .
C29B C30B H30B 119.9 . .
C30B C31B C32B 119.9(3) . .
C30B C31B H31B 120.1 . .
C32B C31B H31B 120.1 . .
C31B C32B C33B 118.4(4) . .
C31B C32B H32B 120.8 . .
C33B C32B H32B 120.8 . .
N4B C33B C32B 122.1(4) . .
N4B C33B H33B 118.9 . .
C32B C33B H33B 118.9 . .
C33B N4B C29B 120.0(3) . .
C33B N4B Ir1B 124.9(2) . .
C29B N4B Ir1B 115.0(2) . .
C35B C34B C39B 117.6(3) . .
C35B C34B Ir1B 128.0(2) . .
C39B C34B Ir1B 114.4(2) . .
C34B C35B C36B 121.1(3) . .
C34B C35B H35B 119.4 . .
C36B C35B H35B 119.4 . .
C37B C36B C35B 120.7(3) . .
C37B C36B H36B 119.6 . .
C35B C36B H36B 119.6 . .
C38B C37B C36B 119.4(3) . .
C38B C37B H37B 120.3 . .
C36B C37B H37B 120.3 . .
C37B C38B C39B 120.7(3) . .
C37B C38B H38B 119.7 . .
C39B C38B H38B 119.7 . .
C38B C39B C34B 120.5(3) . .
C38B C39B C40B 124.3(3) . .
C34B C39B C40B 115.2(2) . .
N5B C40B C41B 119.3(3) . .
N5B C40B C39B 114.2(2) . .
C41B C40B C39B 126.5(3) . .
C42B C41B C40B 120.8(3) . .
C42B C41B H41B 119.6 . .
C40B C41B H41B 119.6 . .
C41B C42B C43B 119.2(3) . .
C41B C42B H42B 120.4 . .
C43B C42B H42B 120.4 . .
C42B C43B C44B 118.9(3) . .
C42B C43B H43B 120.6 . .
C44B C43B H43B 120.6 . .
N5B C44B C43B 122.0(3) . .
N5B C44B H44B 119.0 . .
C43B C44B H44B 119.0 . .
C44B N5B C40B 119.8(2) . .
C44B N5B Ir1B 124.56(19) . .
C40B N5B Ir1B 115.62(19) . .
F12 P1 F14' 155.8(8) . .
F12 P1 F11' 63.4(6) . .
F14' P1 F11' 96.1(7) . .
F12 P1 F13 95.7(7) . .
F14' P1 F13 106.3(8) . .
F11' P1 F13 157.0(7) . .
F12 P1 F15 74.7(8) . .
F14' P1 F15 95.9(6) . .
F11' P1 F15 95.3(7) . .
F13 P1 F15 87.7(7) . .
F12 P1 F10' 93.1(9) . .
F14' P1 F10' 94.8(9) . .
F11' P1 F10' 77.4(8) . .
F13 P1 F10' 95.2(8) . .
F15 P1 F10' 167.7(9) . .
F12 P1 F13' 108.6(7) . .
F14' P1 F13' 93.3(8) . .
F11' P1 F13' 169.0(7) . .
F15 P1 F13' 89.4(8) . .
F10' P1 F13' 96.1(9) . .
F12 P1 F14 174.2(8) . .
F11' P1 F14 112.8(7) . .
F13 P1 F14 88.7(6) . .
F15 P1 F14 101.8(7) . .
F10' P1 F14 90.2(9) . .
F13' P1 F14 75.8(6) . .
F12 P1 F10 101.4(8) . .
F14' P1 F10 89.9(7) . .
F11' P1 F10 87.9(6) . .
F13 P1 F10 87.0(7) . .
F15 P1 F10 173.0(8) . .
F13' P1 F10 86.4(7) . .
F14 P1 F10 82.5(7) . .
F12 P1 F11 91.8(6) . .
F14' P1 F11 65.6(7) . .
F13 P1 F11 171.3(6) . .
F15 P1 F11 90.0(6) . .
F10' P1 F11 88.8(8) . .
F13' P1 F11 158.7(6) . .
F14 P1 F11 83.5(5) . .
F10 P1 F11 95.9(6) . .
F12 P1 F15' 90.6(8) . .
F14' P1 F15' 79.5(7) . .
F11' P1 F15' 98.9(6) . .
F13 P1 F15' 90.4(6) . .
F10' P1 F15' 172.9(10) . .
F13' P1 F15' 88.5(7) . .
F14 P1 F15' 85.6(7) . .
F10 P1 F15' 167.9(8) . .
F11 P1 F15' 85.0(5) . .
F14' P1 F12' 173.6(7) . .
F11' P1 F12' 87.6(6) . .
F13 P1 F12' 69.6(6) . .
F15 P1 F12' 88.9(6) . .
F10' P1 F12' 80.9(8) . .
F13' P1 F12' 82.5(5) . .
F14 P1 F12' 155.5(5) . .
F10 P1 F12' 85.0(7) . .
F11 P1 F12' 118.7(5) . .
F15' P1 F12' 105.1(6) . .
F24 P2 F20 91.8(8) . .
F24 P2 F22' 145.6(6) . .
F20 P2 F22' 102.3(9) . .
F24 P2 F21' 115.2(8) . .
F20 P2 F21' 93.3(10) . .
F22' P2 F21' 95.3(9) . .
F24 P2 F21 93.8(5) . .
F20 P2 F21 92.4(10) . .
F22' P2 F21 116.4(6) . .
F24 P2 F23 90.5(4) . .
F20 P2 F23 85.5(9) . .
F22' P2 F23 60.1(5) . .
F21' P2 F23 154.2(9) . .
F21 P2 F23 175.3(6) . .
F24 P2 F25 90.7(6) . .
F20 P2 F25 175.8(11) . .
F22' P2 F25 73.8(7) . .
F21' P2 F25 88.8(9) . .
F21 P2 F25 90.8(8) . .
F23 P2 F25 91.1(7) . .
F24 P2 F25' 74.7(9) . .
F20 P2 F25' 166.5(11) . .
F22' P2 F25' 89.9(9) . .
F21' P2 F25' 91.3(9) . .
F21 P2 F25' 87.1(8) . .
F23 P2 F25' 95.9(7) . .
F20 P2 F24' 75.2(10) . .
F22' P2 F24' 175.2(7) . .
F21' P2 F24' 89.0(9) . .
F21 P2 F24' 68.1(7) . .
F23 P2 F24' 115.3(6) . .
F25 P2 F24' 108.5(7) . .
F25' P2 F24' 92.2(10) . .
F24 P2 F23' 61.1(6) . .
F20 P2 F23' 85.5(8) . .
F22' P2 F23' 88.6(6) . .
F21' P2 F23' 176.1(10) . .
F21 P2 F23' 154.7(7) . .
F25 P2 F23' 92.7(6) . .
F25' P2 F23' 89.1(7) . .
F24' P2 F23' 87.1(7) . .
F24 P2 F22 178.1(3) . .
F20 P2 F22 86.3(7) . .
F21' P2 F22 64.6(8) . .
F21 P2 F22 86.0(5) . .
F23 P2 F22 89.7(4) . .
F25 P2 F22 91.3(6) . .
F25' P2 F22 107.1(9) . .
F24' P2 F22 146.9(5) . .
F23' P2 F22 119.0(6) . .
F24 P2 F20' 101.4(10) . .
F22' P2 F20' 94.8(12) . .
F21' P2 F20' 88.0(12) . .
F21 P2 F20' 90.6(11) . .
F23 P2 F20' 86.7(10) . .
F25 P2 F20' 167.8(12) . .
F25' P2 F20' 175.3(14) . .
F24' P2 F20' 83.2(12) . .
F23' P2 F20' 91.3(10) . .
F22 P2 F20' 76.7(10) . .
N100 C100 C101 178.4(6) . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C201 O200 C201 180.0(11) . 7_647
C201 O200 C301 55.3(6) . .
C201 O200 C301 124.7(6) 7_647 .
C201 O200 C301 124.7(6) . 7_647
C201 O200 C301 55.3(6) 7_647 7_647
C301 O200 C301 180.0(7) . 7_647
O200 C201 C202 124.9(9) . .
O200 C201 H20C 106.1 . .
C202 C201 H20C 106.1 . .
O200 C201 H20D 106.1 . .
C202 C201 H20D 106.1 . .
H20C C201 H20D 106.3 . .
O200 C301 H30C 106.5 . .
O200 C301 H30D 106.5 . .
H30C C301 H30D 106.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1A C23A 1.996(3) .
Ir1A C34A 2.015(3) .
Ir1A N4A 2.039(2) .
Ir1A N5A 2.058(2) .
Ir1A N1A 2.122(2) .
Ir1A N2A 2.206(2) .
N1A C1A 1.334(3) .
N1A C5A 1.362(3) .
N2A C10A 1.355(3) .
N2A C6A 1.360(3) .
N3A C11A 1.338(4) .
N3A C15A 1.342(4) .
C1A C2A 1.386(4) .
C1A H1AA 0.9500 .
C2A C3A 1.380(4) .
C2A H2AA 0.9500 .
C3A C4A 1.387(4) .
C3A H3AA 0.9500 .
C4A C5A 1.381(4) .
C4A H4AA 0.9500 .
C5A C6A 1.478(4) .
C6A C7A 1.387(4) .
C7A C8A 1.389(4) .
C7A H7AA 0.9500 .
C8A C9A 1.395(4) .
C8A C16A 1.480(4) .
C9A C10A 1.386(4) .
C9A H9AA 0.9500 .
C10A C11A 1.488(4) .
C11A C12A 1.379(4) .
C12A C13A 1.388(4) .
C12A H12A 0.9500 .
C13A C14A 1.384(4) .
C13A H13A 0.9500 .
C14A C15A 1.374(5) .
C14A H14A 0.9500 .
C15A H15A 0.9500 .
C16A C21A 1.390(4) .
C16A C17A 1.394(4) .
C17A C18A 1.384(4) .
C17A H17A 0.9500 .
C18A C19A 1.386(5) .
C18A H18A 0.9500 .
C19A O1A 1.359(4) .
C19A C20A 1.385(5) .
C20A C21A 1.392(4) .
C20A H20A 0.9500 .
C21A H21A 0.9500 .
O1A C22A 1.431(5) .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C23A C24A 1.397(4) .
C23A C28A 1.415(4) .
C24A C25A 1.388(4) .
C24A H24A 0.9500 .
C25A C26A 1.381(5) .
C25A H25A 0.9500 .
C26A C27A 1.376(5) .
C26A H26A 0.9500 .
C27A C28A 1.405(4) .
C27A H27A 0.9500 .
C28A C29A 1.454(4) .
C29A N4A 1.365(3) .
C29A C30A 1.395(4) .
C30A C31A 1.369(5) .
C30A H30A 0.9500 .
C31A C32A 1.387(5) .
C31A H31A 0.9500 .
C32A C33A 1.380(4) .
C32A H32A 0.9500 .
C33A N4A 1.342(3) .
C33A H33A 0.9500 .
C34A C35A 1.402(4) .
C34A C39A 1.405(4) .
C35A C36A 1.388(4) .
C35A H35A 0.9500 .
C36A C37A 1.386(5) .
C36A H36A 0.9500 .
C37A C38A 1.384(5) .
C37A H37A 0.9500 .
C38A C39A 1.396(4) .
C38A H38A 0.9500 .
C39A C40A 1.464(4) .
C40A N5A 1.366(4) .
C40A C41A 1.400(4) .
C41A C42A 1.376(5) .
C41A H41A 0.9500 .
C42A C43A 1.381(5) .
C42A H42A 0.9500 .
C43A C44A 1.372(4) .
C43A H43A 0.9500 .
C44A N5A 1.344(4) .
C44A H44A 0.9500 .
Ir1B C34B 2.002(3) .
Ir1B C23B 2.016(3) .
Ir1B N5B 2.041(2) .
Ir1B N4B 2.053(2) .
Ir1B N1B 2.140(2) .
Ir1B N2B 2.211(2) .
N1B C1B 1.341(3) .
N1B C5B 1.349(3) .
N2B C10B 1.353(3) .
N2B C6B 1.355(4) .
N3B C11B 1.337(4) .
N3B C15B 1.352(5) .
C1B C2B 1.380(4) .
C1B H1BA 0.9500 .
C2B C3B 1.378(5) .
C2B H2BA 0.9500 .
C3B C4B 1.379(4) .
C3B H3BA 0.9500 .
C4B C5B 1.383(4) .
C4B H4BA 0.9500 .
C5B C6B 1.478(4) .
C6B C7B 1.386(4) .
C7B C8B 1.391(4) .
C7B H7BA 0.9500 .
C8B C9B 1.388(4) .
C8B C16B 1.484(4) .
C9B C10B 1.394(4) .
C9B H9BA 0.9500 .
C10B C11B 1.491(4) .
C11B C12B 1.378(5) .
C12B C13B 1.393(6) .
C12B H12B 0.9500 .
C13B C14B 1.358(8) .
C13B H13B 0.9500 .
C14B C15B 1.374(8) .
C14B H14B 0.9500 .
C15B H15B 0.9500 .
C16B C17B 1.383(4) .
C16B C21B 1.397(4) .
C17B C18B 1.391(4) .
C17B H17B 0.9500 .
C18B C19B 1.385(5) .
C18B H18B 0.9500 .
C19B O1B 1.354(4) .
C19B C20B 1.385(5) .
C20B C21B 1.384(4) .
C20B H20B 0.9500 .
C21B H21B 0.9500 .
O1B C22B 1.424(5) .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23B C24B 1.393(4) .
C23B C28B 1.406(4) .
C24B C25B 1.395(5) .
C24B H24B 0.9500 .
C25B C26B 1.369(6) .
C25B H25B 0.9500 .
C26B C27B 1.387(6) .
C26B H26B 0.9500 .
C27B C28B 1.398(5) .
C27B H27B 0.9500 .
C28B C29B 1.450(5) .
C29B N4B 1.355(4) .
C29B C30B 1.394(4) .
C30B C31B 1.373(6) .
C30B H30B 0.9500 .
C31B C32B 1.373(7) .
C31B H31B 0.9500 .
C32B C33B 1.377(4) .
C32B H32B 0.9500 .
C33B N4B 1.348(4) .
C33B H33B 0.9500 .
C34B C35B 1.389(4) .
C34B C39B 1.416(4) .
C35B C36B 1.395(4) .
C35B H35B 0.9500 .
C36B C37B 1.381(5) .
C36B H36B 0.9500 .
C37B C38B 1.373(5) .
C37B H37B 0.9500 .
C38B C39B 1.399(4) .
C38B H38B 0.9500 .
C39B C40B 1.447(4) .
C40B N5B 1.369(4) .
C40B C41B 1.390(4) .
C41B C42B 1.371(5) .
C41B H41B 0.9500 .
C42B C43B 1.380(5) .
C42B H42B 0.9500 .
C43B C44B 1.384(4) .
C43B H43B 0.9500 .
C44B N5B 1.342(4) .
C44B H44B 0.9500 .
P1 F12 1.493(8) .
P1 F14' 1.506(10) .
P1 F11' 1.549(9) .
P1 F13 1.550(9) .
P1 F15 1.552(14) .
P1 F10' 1.56(2) .
P1 F13' 1.588(10) .
P1 F14 1.610(10) .
P1 F10 1.619(16) .
P1 F11 1.636(7) .
P1 F15' 1.638(16) .
P1 F12' 1.685(8) .
P2 F24 1.520(5) .
P2 F20 1.520(18) .
P2 F22' 1.524(7) .
P2 F21' 1.530(16) .
P2 F21 1.538(10) .
P2 F23 1.560(7) .
P2 F25 1.565(13) .
P2 F25' 1.60(2) .
P2 F24' 1.609(9) .
P2 F23' 1.614(10) .
P2 F22 1.615(5) .
P2 F20' 1.71(3) .
N100 C100 1.129(8) .
C100 C101 1.454(8) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
O200 C201 1.290(9) .
O200 C201 1.290(9) 7_647
O200 C301 1.394(9) .
O200 C301 1.394(9) 7_647
C201 C202 1.374(12) .
C201 H20C 0.9900 .
C201 H20D 0.9900 .
C301 H30C 0.9900 .
C301 H30D 0.9900 .
C202 H20E 0.9800 .
C202 H20F 0.9800 .
C202 H20G 0.9800 .
