#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305309.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_4305309
loop_
_publ_author_name
'Jung Oh Huh'
'Min Hyung Lee'
'Hyosook Jang'
'Kyu Young Hwang'
'Jong Soon Lee'
'Se Hun Kim'
'Youngkyu Do'
_publ_contact_author_address
;
Department of Chemistry and School of Molecular Science (BK21),
Centre for Molecular Design and Synthesis, KAIST,
Daejeon 305-701,
Korea
;
_publ_contact_author_email       ykdo@kaist.ac.kr
_publ_contact_author_fax         +82-42-869-2810
_publ_contact_author_name
;
Youngkyu Do
;
_publ_contact_author_phone       +82-42-869-2829
_publ_section_title
;
A Novel Solution-Processible Heterodinuclear AlIII/IrIII Complex for
Host-Dopant Assembly OLEDs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6566
_journal_page_last               6568
_journal_paper_doi               10.1021/ic8002806
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         C76H77AlF6IrN6O3P(CH2Cl2)(C4H10O)0.75
_chemical_formula_sum            'C80 H86.5 Al Cl2 F6 Ir N6 O3.75 P'
_chemical_formula_weight         1627.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.329(4)
_cell_length_b                   28.329(4)
_cell_length_c                   21.824(4)
_cell_measurement_reflns_used    21793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      1.38
_cell_volume                     17514(5)
_computing_cell_refinement       HKL2000-Scalepack
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000-Scalepack
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Silicon double crystal monochromator'
_diffrn_radiation_source         PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74787
_diffrn_reflns_theta_full        28.62
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            'bright red'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             6652
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.231
_refine_diff_density_min         -4.079
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         21793
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.928
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1647P)²+37.1536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2563
_reflns_number_gt                15524
_reflns_number_total             21793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8002806-file002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C80 H86.50 Al Cl2 F6 Ir N6 O3.75 P'
_cod_database_code               4305309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.875466(7) 0.492659(7) 0.695449(11) 0.03826(10) Uani 1 1 d . . .
N1 N 0.87957(16) 0.56014(16) 0.7276(2) 0.0395(10) Uani 1 1 d . . .
N2 N 0.86092(17) 0.42384(17) 0.6711(3) 0.0463(12) Uani 1 1 d . . .
N3 N 0.90812(16) 0.50799(16) 0.6064(2) 0.0417(10) Uani 1 1 d . . .
N4 N 0.94771(17) 0.47343(17) 0.7066(2) 0.0384(10) Uani 1 1 d . . .
C1 C 0.80815(19) 0.5134(2) 0.6817(3) 0.0409(12) Uani 1 1 d . . .
C2 C 0.7714(2) 0.4892(2) 0.6521(3) 0.0507(15) Uani 1 1 d . . .
H2 H 0.7772 0.4593 0.6361 0.061 Uiso 1 1 calc R . .
C3 C 0.7271(2) 0.5083(2) 0.6461(4) 0.0576(17) Uani 1 1 d . . .
H3 H 0.7036 0.4917 0.6257 0.069 Uiso 1 1 calc R . .
C4 C 0.7174(2) 0.5525(2) 0.6705(4) 0.0561(16) Uani 1 1 d . . .
H4 H 0.6870 0.5649 0.6677 0.067 Uiso 1 1 calc R . .
C5 C 0.7527(2) 0.5784(2) 0.6990(3) 0.0486(15) Uani 1 1 d . . .
H5 H 0.7464 0.6085 0.7142 0.058 Uiso 1 1 calc R . .
C6 C 0.7977(2) 0.5588(2) 0.7047(3) 0.0447(13) Uani 1 1 d . . .
C7 C 0.83802(19) 0.58403(19) 0.7312(3) 0.0393(11) Uani 1 1 d . . .
C8 C 0.8368(2) 0.6294(2) 0.7566(3) 0.0455(13) Uani 1 1 d . . .
H8 H 0.8083 0.6455 0.7597 0.055 Uiso 1 1 calc R . .
C9 C 0.8774(2) 0.6499(2) 0.7766(3) 0.0482(14) Uani 1 1 d . . .
H9 H 0.8767 0.6801 0.7933 0.058 Uiso 1 1 calc R . .
C10 C 0.9202(2) 0.6256(2) 0.7719(3) 0.0466(13) Uani 1 1 d . . .
H10 H 0.9483 0.6391 0.7852 0.056 Uiso 1 1 calc R . .
C11 C 0.91942(19) 0.58057(19) 0.7470(3) 0.0400(12) Uani 1 1 d . . .
H11 H 0.9476 0.5640 0.7437 0.048 Uiso 1 1 calc R . .
C12 C 0.85613(19) 0.4669(2) 0.7777(3) 0.0433(12) Uani 1 1 d . . .
C13 C 0.8537(2) 0.4912(2) 0.8336(3) 0.0466(13) Uani 1 1 d . . .
H13 H 0.8587 0.5237 0.8343 0.056 Uiso 1 1 calc R . .
C14 C 0.8438(3) 0.4677(3) 0.8879(3) 0.0598(17) Uani 1 1 d . . .
H14 H 0.8435 0.4842 0.9247 0.072 Uiso 1 1 calc R . .
C15 C 0.8344(3) 0.4197(3) 0.8875(4) 0.071(2) Uani 1 1 d . . .
H15 H 0.8267 0.4043 0.9238 0.086 Uiso 1 1 calc R . .
C16 C 0.8366(3) 0.3943(3) 0.8321(4) 0.066(2) Uani 1 1 d . . .
H16 H 0.8311 0.3619 0.8317 0.080 Uiso 1 1 calc R . .
C17 C 0.8473(2) 0.4180(2) 0.7778(3) 0.0491(14) Uani 1 1 d . . .
C18 C 0.8480(2) 0.3949(2) 0.7183(4) 0.0527(15) Uani 1 1 d . . .
C19 C 0.8350(3) 0.3480(3) 0.7070(5) 0.066(2) Uani 1 1 d . . .
H19 H 0.8272 0.3282 0.7394 0.079 Uiso 1 1 calc R . .
C20 C 0.8336(3) 0.3313(3) 0.6482(5) 0.078(3) Uani 1 1 d . . .
H20 H 0.8248 0.3003 0.6402 0.094 Uiso 1 1 calc R . .
C21 C 0.8455(3) 0.3612(3) 0.6010(4) 0.075(2) Uani 1 1 d . . .
H21 H 0.8444 0.3505 0.5607 0.089 Uiso 1 1 calc R . .
C22 C 0.8595(2) 0.4077(2) 0.6134(4) 0.0569(18) Uani 1 1 d . . .
H22 H 0.8678 0.4276 0.5812 0.068 Uiso 1 1 calc R . .
C23 C 0.9695(2) 0.4656(2) 0.7601(3) 0.0432(12) Uani 1 1 d . . .
H23 H 0.9531 0.4709 0.7964 0.052 Uiso 1 1 calc R . .
C24 C 1.0156(2) 0.4498(2) 0.7630(3) 0.0457(13) Uani 1 1 d . . .
H24 H 1.0301 0.4446 0.8006 0.055 Uiso 1 1 calc R . .
C25 C 1.0396(2) 0.4421(2) 0.7096(3) 0.0487(14) Uani 1 1 d . . .
H25 H 1.0707 0.4316 0.7108 0.058 Uiso 1 1 calc R . .
C26 C 1.0178(2) 0.4498(2) 0.6541(3) 0.0443(13) Uani 1 1 d . . .
H26 H 1.0339 0.4443 0.6177 0.053 Uiso 1 1 calc R . .
C27 C 0.97159(19) 0.46581(19) 0.6529(3) 0.0399(12) Uani 1 1 d . . .
C28 C 0.94601(19) 0.47874(19) 0.5969(3) 0.0408(12) Uani 1 1 d . . .
C29 C 0.9588(2) 0.46285(19) 0.5400(3) 0.0421(12) Uani 1 1 d . . .
H29 H 0.9847 0.4429 0.5360 0.051 Uiso 1 1 calc R . .
C30 C 0.9335(2) 0.47626(19) 0.4880(3) 0.0431(12) Uani 1 1 d . . .
C31 C 0.8992(2) 0.5117(2) 0.4967(3) 0.0483(14) Uani 1 1 d . . .
H31 H 0.8845 0.5254 0.4630 0.058 Uiso 1 1 calc R . .
C32 C 0.8873(2) 0.5262(2) 0.5558(3) 0.0437(12) Uani 1 1 d . . .
C33 C 0.8539(2) 0.5663(2) 0.5635(3) 0.0458(13) Uani 1 1 d . . .
C34 C 0.8093(2) 0.5660(2) 0.5368(3) 0.0558(16) Uani 1 1 d . . .
H34 H 0.7992 0.5396 0.5152 0.067 Uiso 1 1 calc R . .
C35 C 0.7799(2) 0.6053(3) 0.5423(4) 0.0610(18) Uani 1 1 d . . .
H35 H 0.7499 0.6045 0.5248 0.073 Uiso 1 1 calc R . .
C36 C 0.7942(3) 0.6449(3) 0.5728(3) 0.0594(17) Uani 1 1 d . . .
H36 H 0.7740 0.6706 0.5767 0.071 Uiso 1 1 calc R . .
C37 C 0.8396(2) 0.6466(2) 0.5982(3) 0.0529(15) Uani 1 1 d . . .
H37 H 0.8501 0.6738 0.6178 0.063 Uiso 1 1 calc R . .
C38 C 0.8690(2) 0.6072(2) 0.5940(3) 0.0457(13) Uani 1 1 d . . .
H38 H 0.8989 0.6081 0.6116 0.055 Uiso 1 1 calc R . .
C39 C 0.9419(2) 0.4552(2) 0.4269(3) 0.0427(12) Uani 1 1 d . . .
C40 C 0.9809(2) 0.42730(19) 0.4145(3) 0.0419(12) Uani 1 1 d . . .
H40 H 1.0035 0.4224 0.4448 0.050 Uiso 1 1 calc R . .
C41 C 0.9865(2) 0.40663(19) 0.3575(3) 0.0421(12) Uani 1 1 d . . .
H41 H 1.0132 0.3884 0.3501 0.051 Uiso 1 1 calc R . .
C42 C 0.9535(2) 0.4122(2) 0.3112(3) 0.0406(12) Uani 1 1 d . . .
C43 C 0.9147(2) 0.4418(2) 0.3231(3) 0.0454(13) Uani 1 1 d . . .
H43 H 0.8927 0.4475 0.2924 0.055 Uiso 1 1 calc R . .
C44 C 0.9090(2) 0.4622(2) 0.3790(3) 0.0478(14) Uani 1 1 d . . .
H44 H 0.8828 0.4812 0.3860 0.057 Uiso 1 1 calc R . .
Al1 Al 0.91789(7) 0.36772(6) 0.20373(9) 0.0446(4) Uani 1 1 d . . .
O1 O 0.87962(16) 0.41257(17) 0.1768(2) 0.0518(10) Uani 1 1 d . . .
O2 O 0.95421(14) 0.37004(14) 0.1361(2) 0.0439(9) Uani 1 1 d . . .
O3 O 0.95931(15) 0.39094(14) 0.2573(2) 0.0447(9) Uani 1 1 d . . .
N5 N 0.86809(18) 0.34985(17) 0.2648(3) 0.0486(12) Uani 1 1 d . . .
N6 N 0.92999(18) 0.29949(17) 0.2113(3) 0.0443(11) Uani 1 1 d . . .
C51 C 0.8370(2) 0.4290(2) 0.1915(3) 0.0482(14) Uani 1 1 d . . .
C52 C 0.8096(2) 0.4079(2) 0.2380(4) 0.0544(16) Uani 1 1 d . . .
C53 C 0.7644(2) 0.4251(2) 0.2519(4) 0.066(2) Uani 1 1 d . . .
H53 H 0.7470 0.4106 0.2827 0.080 Uiso 1 1 calc R . .
C54 C 0.7451(2) 0.4630(3) 0.2212(5) 0.065(2) Uani 1 1 d . . .
C55 C 0.7744(2) 0.4843(3) 0.1759(4) 0.0622(19) Uani 1 1 d . . .
H55 H 0.7622 0.5102 0.1549 0.075 Uiso 1 1 calc R . .
C56 C 0.8186(2) 0.4697(3) 0.1608(3) 0.0542(16) Uani 1 1 d . . .
C57 C 0.6953(3) 0.4815(3) 0.2319(6) 0.090(3) Uani 1 1 d . . .
C58 C 0.6747(4) 0.4639(4) 0.2940(6) 0.117(5) Uani 1 1 d . . .
H58A H 0.6942 0.4750 0.3270 0.176 Uiso 1 1 calc R . .
H58B H 0.6740 0.4300 0.2943 0.176 Uiso 1 1 calc R . .
H58C H 0.6432 0.4759 0.2990 0.176 Uiso 1 1 calc R . .
C59 C 0.6939(4) 0.5351(4) 0.2340(10) 0.155(8) Uani 1 1 d . . .
H59A H 0.7145 0.5462 0.2658 0.233 Uiso 1 1 calc R . .
H59B H 0.6622 0.5453 0.2422 0.233 Uiso 1 1 calc R . .
H59C H 0.7040 0.5475 0.1952 0.233 Uiso 1 1 calc R . .
C60 C 0.6649(4) 0.4613(7) 0.1802(8) 0.156(7) Uani 1 1 d . . .
H60A H 0.6321 0.4668 0.1892 0.234 Uiso 1 1 calc R . .
H60B H 0.6704 0.4280 0.1769 0.234 Uiso 1 1 calc R . .
H60C H 0.6730 0.4764 0.1423 0.234 Uiso 1 1 calc R . .
C61 C 0.8482(3) 0.4962(3) 0.1133(4) 0.0641(19) Uani 1 1 d . . .
C62 C 0.8221(3) 0.5381(4) 0.0873(5) 0.092(3) Uani 1 1 d . . .
H62A H 0.8416 0.5537 0.0575 0.137 Uiso 1 1 calc R . .
H62B H 0.8146 0.5598 0.1197 0.137 Uiso 1 1 calc R . .
H62C H 0.7935 0.5276 0.0681 0.137 Uiso 1 1 calc R . .
C63 C 0.8939(3) 0.5135(3) 0.1428(4) 0.070(2) Uani 1 1 d . . .
H63A H 0.9132 0.5285 0.1123 0.105 Uiso 1 1 calc R . .
H63B H 0.9106 0.4872 0.1600 0.105 Uiso 1 1 calc R . .
H63C H 0.8866 0.5358 0.1746 0.105 Uiso 1 1 calc R . .
C64 C 0.8600(3) 0.4633(4) 0.0601(4) 0.084(3) Uani 1 1 d . . .
H64A H 0.8313 0.4524 0.0415 0.125 Uiso 1 1 calc R . .
H64B H 0.8776 0.4367 0.0751 0.125 Uiso 1 1 calc R . .
H64C H 0.8785 0.4800 0.0303 0.125 Uiso 1 1 calc R . .
C65 C 0.8270(2) 0.3679(2) 0.2718(4) 0.0551(16) Uani 1 1 d . . .
H65 H 0.8070 0.3542 0.3005 0.066 Uiso 1 1 calc R . .
C66 C 0.8813(3) 0.3076(3) 0.3000(3) 0.0581(18) Uani 1 1 d . . .
H66A H 0.8541 0.2949 0.3215 0.070 Uiso 1 1 calc R . .
H66B H 0.9056 0.3151 0.3297 0.070 Uiso 1 1 calc R . .
C67 C 0.8993(2) 0.2728(2) 0.2535(4) 0.0578(18) Uani 1 1 d . . .
H67A H 0.9170 0.2479 0.2735 0.069 Uiso 1 1 calc R . .
H67B H 0.8732 0.2587 0.2313 0.069 Uiso 1 1 calc R . .
C68 C 0.9653(2) 0.2780(2) 0.1860(3) 0.0459(14) Uani 1 1 d . . .
H68 H 0.9698 0.2464 0.1963 0.055 Uiso 1 1 calc R . .
C69 C 0.9910(2) 0.34421(19) 0.1200(3) 0.0396(11) Uani 1 1 d . . .
C70 C 0.9976(2) 0.29819(19) 0.1440(3) 0.0415(12) Uani 1 1 d . . .
C71 C 1.0362(2) 0.2704(2) 0.1242(3) 0.0440(13) Uani 1 1 d . . .
H71 H 1.0395 0.2400 0.1399 0.053 Uiso 1 1 calc R . .
C72 C 1.0689(2) 0.2863(2) 0.0829(3) 0.0450(13) Uani 1 1 d . . .
C73 C 1.0625(2) 0.3330(2) 0.0621(3) 0.0493(14) Uani 1 1 d . . .
H73 H 1.0852 0.3450 0.0355 0.059 Uiso 1 1 calc R . .
C74 C 1.0253(2) 0.3626(2) 0.0779(3) 0.0471(13) Uani 1 1 d . . .
C75 C 1.1103(2) 0.2558(2) 0.0611(3) 0.0500(14) Uani 1 1 d . . .
C76 C 1.0991(3) 0.2025(2) 0.0669(4) 0.0568(17) Uani 1 1 d . . .
H76A H 1.0689 0.1961 0.0487 0.085 Uiso 1 1 calc R . .
H76B H 1.0984 0.1939 0.1094 0.085 Uiso 1 1 calc R . .
H76C H 1.1230 0.1846 0.0462 0.085 Uiso 1 1 calc R . .
C77 C 1.1541(2) 0.2660(3) 0.1003(4) 0.0630(19) Uani 1 1 d . . .
H77A H 1.1802 0.2476 0.0856 0.095 Uiso 1 1 calc R . .
H77B H 1.1477 0.2578 0.1422 0.095 Uiso 1 1 calc R . .
H77C H 1.1618 0.2989 0.0977 0.095 Uiso 1 1 calc R . .
C78 C 1.1234(3) 0.2665(3) -0.0056(4) 0.0658(19) Uani 1 1 d . . .
H78A H 1.0953 0.2673 -0.0301 0.099 Uiso 1 1 calc R . .
H78B H 1.1441 0.2423 -0.0207 0.099 Uiso 1 1 calc R . .
H78C H 1.1390 0.2965 -0.0078 0.099 Uiso 1 1 calc R . .
C79 C 1.0210(2) 0.4129(2) 0.0520(4) 0.0561(16) Uani 1 1 d . . .
C80 C 1.0631(3) 0.4257(3) 0.0125(5) 0.083(3) Uani 1 1 d . . .
H80A H 1.0593 0.4572 -0.0029 0.124 Uiso 1 1 calc R . .
H80B H 1.0653 0.4041 -0.0212 0.124 Uiso 1 1 calc R . .
H80C H 1.0914 0.4240 0.0365 0.124 Uiso 1 1 calc R . .
C81 C 1.0183(3) 0.4492(2) 0.1028(4) 0.0609(18) Uani 1 1 d . . .
H81A H 1.0460 0.4469 0.1281 0.091 Uiso 1 1 calc R . .
H81B H 0.9908 0.4434 0.1273 0.091 Uiso 1 1 calc R . .
H81C H 1.0165 0.4802 0.0853 0.091 Uiso 1 1 calc R . .
C82 C 0.9756(3) 0.4142(3) 0.0112(4) 0.069(2) Uani 1 1 d . . .
H82A H 0.9484 0.4071 0.0360 0.104 Uiso 1 1 calc R . .
H82B H 0.9783 0.3912 -0.0209 0.104 Uiso 1 1 calc R . .
H82C H 0.9721 0.4450 -0.0064 0.104 Uiso 1 1 calc R . .
P1 P 0.7500 0.7500 0.72078(17) 0.0444(7) Uani 1 4 d S . .
F1 F 0.73575(16) 0.69638(16) 0.7203(4) 0.112(2) Uani 1 1 d . . .
F2 F 0.7500 0.7500 0.7883(8) 0.257(15) Uani 1 4 d S . .
F3 F 0.7500 0.7500 0.6491(6) 0.150(6) Uani 1 4 d S . .
P2 P 0.7500 0.2500 0.7727(7) 0.226(6) Uani 1 2 d S . .
F4 F 0.7451(4) 0.2884(3) 0.7243(10) 0.248(8) Uani 1 1 d . . .
F5 F 0.7465(6) 0.2896(5) 0.8263(9) 0.241(6) Uani 1 1 d . . .
F6 F 0.8052(3) 0.2559(3) 0.7812(8) 0.243(7) Uani 1 1 d . . .
P3 P 0.0594(6) 0.3394(6) 0.5559(9) 0.072(3) Uani 0.25 1 d P . .
F7 F 0.0062(7) 0.3549(6) 0.5667(11) 0.086(6) Uani 0.25 1 d P . .
F8 F 0.0705(9) 0.3930(8) 0.5405(13) 0.104(9) Uani 0.25 1 d P . .
F9 F 0.1131(8) 0.3230(8) 0.5459(14) 0.106(9) Uani 0.25 1 d P . .
F10 F 0.0475(8) 0.2868(7) 0.5697(14) 0.105(8) Uani 0.25 1 d P . .
F11 F 0.0728(8) 0.3490(7) 0.6281(11) 0.086(6) Uani 0.25 1 d P . .
F12 F 0.0443(9) 0.3312(6) 0.4878(12) 0.092(7) Uani 0.25 1 d P . .
O4 O 0.1261(5) 0.3969(6) 0.6105(7) 0.147(5) Uani 0.75 1 d P . .
C151 C 0.0703(11) 0.3539(11) 0.5528(18) 0.159(15) Uani 0.75 1 d PD . .
H15A H 0.0705 0.3711 0.5149 0.238 Uiso 0.75 1 calc PR . .
H15B H 0.0489 0.3687 0.5810 0.238 Uiso 0.75 1 calc PR . .
H15C H 0.0604 0.3220 0.5454 0.238 Uiso 0.75 1 calc PR . .
C152 C 0.1186(7) 0.3538(7) 0.5793(10) 0.123(6) Uani 0.75 1 d PD . .
H15D H 0.1220 0.3276 0.6075 0.148 Uiso 0.75 1 calc PR . .
H15E H 0.1418 0.3502 0.5469 0.148 Uiso 0.75 1 calc PR . .
C153 C 0.1736(7) 0.3980(11) 0.6350(10) 0.216(18) Uani 0.75 1 d PD . .
H15F H 0.1964 0.3923 0.6027 0.259 Uiso 0.75 1 calc PR . .
H15G H 0.1774 0.3738 0.6661 0.259 Uiso 0.75 1 calc PR . .
C154 C 0.1813(6) 0.4453(6) 0.6622(11) 0.123(7) Uani 0.75 1 d PD . .
H15H H 0.1521 0.4568 0.6789 0.185 Uiso 0.75 1 calc PR . .
H15I H 0.1922 0.4666 0.6311 0.185 Uiso 0.75 1 calc PR . .
H15J H 0.2045 0.4431 0.6941 0.185 Uiso 0.75 1 calc PR . .
C201 C 0.741(2) 0.427(3) 0.465(2) 1.04(13) Uani 1 1 d . . .
H20A H 0.7286 0.4071 0.4318 1.244 Uiso 1 1 calc R . .
H20B H 0.7310 0.4586 0.4536 1.244 Uiso 1 1 calc R . .
Cl1 Cl 0.7039(8) 0.4146(8) 0.5198(7) 0.650(19) Uani 1 1 d . . .
Cl2 Cl 0.7950(4) 0.4280(5) 0.4496(5) 0.356(7) Uani 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'
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'
Al Al 0.0645 0.0514 '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'
Cl Cl 0.1484 0.1585 '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
C12 Ir1 C1 88.9(2) . . ?
C12 Ir1 N1 92.8(2) . . ?
C1 Ir1 N1 80.4(2) . . ?
C12 Ir1 N2 80.4(2) . . ?
C1 Ir1 N2 92.7(2) . . ?
N1 Ir1 N2 170.41(19) . . ?
C12 Ir1 N4 93.8(2) . . ?
C1 Ir1 N4 177.0(2) . . ?
N1 Ir1 N4 98.36(18) . . ?
N2 Ir1 N4 88.83(18) . . ?
C12 Ir1 N3 167.2(2) . . ?
C1 Ir1 N3 102.0(2) . . ?
N1 Ir1 N3 95.47(18) . . ?
N2 Ir1 N3 92.5(2) . . ?
N4 Ir1 N3 75.33(18) . . ?
C11 N1 C7 119.8(5) . . ?
C11 N1 Ir1 124.2(4) . . ?
C7 N1 Ir1 115.9(4) . . ?
C22 N2 C18 119.7(6) . . ?
C22 N2 Ir1 124.8(5) . . ?
C18 N2 Ir1 115.3(5) . . ?
C32 N3 C28 116.5(5) . . ?
C32 N3 Ir1 127.9(4) . . ?
C28 N3 Ir1 110.1(4) . . ?
C23 N4 C27 119.4(5) . . ?
C23 N4 Ir1 125.8(4) . . ?
C27 N4 Ir1 114.7(4) . . ?
C2 C1 C6 116.9(5) . . ?
C2 C1 Ir1 128.9(4) . . ?
C6 C1 Ir1 114.2(4) . . ?
C3 C2 C1 122.0(6) . . ?
C2 C3 C4 120.1(6) . . ?
C5 C4 C3 120.4(6) . . ?
C4 C5 C6 119.2(6) . . ?
C5 C6 C1 121.5(6) . . ?
C5 C6 C7 123.6(5) . . ?
C1 C6 C7 114.8(5) . . ?
N1 C7 C8 120.0(5) . . ?
N1 C7 C6 114.2(5) . . ?
C8 C7 C6 125.7(5) . . ?
C9 C8 C7 119.9(6) . . ?
C8 C9 C10 119.9(6) . . ?
C11 C10 C9 117.9(6) . . ?
N1 C11 C10 122.4(5) . . ?
C13 C12 C17 118.3(6) . . ?
C13 C12 Ir1 127.6(4) . . ?
C17 C12 Ir1 114.0(5) . . ?
C14 C13 C12 121.1(6) . . ?
C15 C14 C13 120.3(7) . . ?
C14 C15 C16 119.9(7) . . ?
C17 C16 C15 119.4(7) . . ?
C16 C17 C12 121.0(7) . . ?
C16 C17 C18 122.9(6) . . ?
C12 C17 C18 116.1(6) . . ?
N2 C18 C19 120.5(7) . . ?
N2 C18 C17 113.9(5) . . ?
C19 C18 C17 125.6(7) . . ?
C20 C19 C18 120.0(9) . . ?
C19 C20 C21 118.9(7) . . ?
C20 C21 C22 120.2(8) . . ?
N2 C22 C21 120.7(8) . . ?
N4 C23 C24 122.0(6) . . ?
C25 C24 C23 118.9(6) . . ?
C24 C25 C26 120.0(6) . . ?
C25 C26 C27 119.5(6) . . ?
N4 C27 C26 120.2(6) . . ?
N4 C27 C28 115.4(5) . . ?
C26 C27 C28 124.3(5) . . ?
C29 C28 N3 122.9(6) . . ?
C29 C28 C27 122.8(5) . . ?
N3 C28 C27 114.3(5) . . ?
C28 C29 C30 120.7(5) . . ?
C29 C30 C31 116.1(6) . . ?
C29 C30 C39 122.6(5) . . ?
C31 C30 C39 121.3(6) . . ?
C32 C31 C30 120.0(6) . . ?
N3 C32 C31 122.5(5) . . ?
N3 C32 C33 118.4(5) . . ?
C31 C32 C33 118.8(5) . . ?
C34 C33 C38 118.8(5) . . ?
C34 C33 C32 121.7(6) . . ?
C38 C33 C32 119.2(5) . . ?
C33 C34 C35 120.1(6) . . ?
C36 C35 C34 121.3(7) . . ?
C35 C36 C37 119.5(6) . . ?
C38 C37 C36 119.7(6) . . ?
C37 C38 C33 120.5(6) . . ?
C40 C39 C44 117.4(6) . . ?
C40 C39 C30 122.4(6) . . ?
C44 C39 C30 120.1(5) . . ?
C41 C40 C39 120.6(6) . . ?
C40 C41 C42 122.0(5) . . ?
O3 C42 C41 120.7(5) . . ?
O3 C42 C43 121.9(6) . . ?
C41 C42 C43 117.4(5) . . ?
C44 C43 C42 120.7(6) . . ?
C43 C44 C39 121.8(6) . . ?
O1 Al1 O3 110.9(2) . . ?
O1 Al1 O2 93.0(2) . . ?
O3 Al1 O2 98.5(2) . . ?
O1 Al1 N6 147.0(3) . . ?
O3 Al1 N6 101.1(2) . . ?
O2 Al1 N6 90.3(2) . . ?
O1 Al1 N5 88.3(2) . . ?
O3 Al1 N5 96.9(2) . . ?
O2 Al1 N5 162.9(2) . . ?
N6 Al1 N5 79.6(2) . . ?
C51 O1 Al1 136.5(4) . . ?
C69 O2 Al1 130.4(4) . . ?
C42 O3 Al1 131.7(4) . . ?
C65 N5 C66 119.6(6) . . ?
C65 N5 Al1 128.1(5) . . ?
C66 N5 Al1 112.0(4) . . ?
C68 N6 C67 118.7(5) . . ?
C68 N6 Al1 124.1(4) . . ?
C67 N6 Al1 116.9(4) . . ?
O1 C51 C52 121.6(6) . . ?
O1 C51 C56 119.8(6) . . ?
C52 C51 C56 118.6(6) . . ?
C53 C52 C51 120.7(6) . . ?
C53 C52 C65 118.3(6) . . ?
C51 C52 C65 121.0(6) . . ?
C54 C53 C52 121.9(7) . . ?
C53 C54 C55 115.8(6) . . ?
C53 C54 C57 124.2(7) . . ?
C55 C54 C57 120.0(7) . . ?
C56 C55 C54 125.2(7) . . ?
C55 C56 C51 117.7(6) . . ?
C55 C56 C61 121.4(6) . . ?
C51 C56 C61 120.9(6) . . ?
C59 C57 C54 111.9(7) . . ?
C59 C57 C60 112.4(12) . . ?
C54 C57 C60 106.3(9) . . ?
C59 C57 C58 106.5(11) . . ?
C54 C57 C58 111.6(8) . . ?
C60 C57 C58 108.1(10) . . ?
C62 C61 C64 107.6(8) . . ?
C62 C61 C63 108.7(7) . . ?
C64 C61 C63 109.4(7) . . ?
C62 C61 C56 111.8(7) . . ?
C64 C61 C56 109.6(7) . . ?
C63 C61 C56 109.7(6) . . ?
N5 C65 C52 124.4(6) . . ?
N5 C66 C67 105.5(5) . . ?
N6 C67 C66 106.6(5) . . ?
N6 C68 C70 125.8(6) . . ?
O2 C69 C70 121.0(5) . . ?
O2 C69 C74 120.2(5) . . ?
C70 C69 C74 118.8(5) . . ?
C71 C70 C68 118.2(5) . . ?
C71 C70 C69 120.1(5) . . ?
C68 C70 C69 121.7(5) . . ?
C72 C71 C70 122.6(5) . . ?
C71 C72 C73 115.9(5) . . ?
C71 C72 C75 122.3(6) . . ?
C73 C72 C75 121.8(6) . . ?
C74 C73 C72 125.5(6) . . ?
C73 C74 C69 117.0(6) . . ?
C73 C74 C79 121.7(6) . . ?
C69 C74 C79 121.3(5) . . ?
C78 C75 C72 111.7(6) . . ?
C78 C75 C77 107.3(6) . . ?
C72 C75 C77 109.7(5) . . ?
C78 C75 C76 108.7(6) . . ?
C72 C75 C76 111.6(5) . . ?
C77 C75 C76 107.6(6) . . ?
C81 C79 C80 107.1(7) . . ?
C81 C79 C74 111.4(6) . . ?
C80 C79 C74 111.7(6) . . ?
C81 C79 C82 111.0(6) . . ?
C80 C79 C82 108.5(7) . . ?
C74 C79 C82 107.1(6) . . ?
F2 P1 F3 180.000(8) . . ?
F2 P1 F1 90.4(3) . 4_565 ?
F3 P1 F1 89.6(3) . 4_565 ?
F2 P1 F1 90.4(3) . 2_665 ?
F3 P1 F1 89.6(3) . 2_665 ?
F1 P1 F1 89.997(7) 4_565 2_665 ?
F2 P1 F1 90.4(3) . . ?
F3 P1 F1 89.6(3) . . ?
F1 P1 F1 89.997(9) 4_565 . ?
F1 P1 F1 179.2(7) 2_665 . ?
F2 P1 F1 90.4(3) . 3_655 ?
F3 P1 F1 89.6(3) . 3_655 ?
F1 P1 F1 179.2(7) 4_565 3_655 ?
F1 P1 F1 89.997(9) 2_665 3_655 ?
F1 P1 F1 89.997(7) . 3_655 ?
F4 P2 F4 92.2(15) . 2_655 ?
F4 P2 F6 95.5(7) . . ?
F4 P2 F6 93.8(8) 2_655 . ?
F4 P2 F6 93.8(8) . 2_655 ?
F4 P2 F6 95.5(7) 2_655 2_655 ?
F6 P2 F6 166.6(17) . 2_655 ?
F4 P2 F5 90.0(8) . . ?
F4 P2 F5 177.3(12) 2_655 . ?
F6 P2 F5 84.4(9) . . ?
F6 P2 F5 86.0(8) 2_655 . ?
F4 P2 F5 177.3(12) . 2_655 ?
F4 P2 F5 90.0(8) 2_655 2_655 ?
F6 P2 F5 86.0(8) . 2_655 ?
F6 P2 F5 84.4(9) 2_655 2_655 ?
F5 P2 F5 87.8(15) . 2_655 ?
F10 P3 F12 89.0(16) . . ?
F10 P3 F7 91.8(13) . . ?
F12 P3 F7 85.6(15) . . ?
F10 P3 F8 178(2) . . ?
F12 P3 F8 89.6(16) . . ?
F7 P3 F8 87.4(13) . . ?
F10 P3 F9 87.4(14) . . ?
F12 P3 F9 94.9(17) . . ?
F7 P3 F9 179.1(19) . . ?
F8 P3 F9 93.5(16) . . ?
F10 P3 F11 91.4(16) . . ?
F12 P3 F11 177.4(16) . . ?
F7 P3 F11 91.9(15) . . ?
F8 P3 F11 90.0(17) . . ?
F9 P3 F11 87.6(15) . . ?
C152 O4 C153 109.6(18) . . ?
O4 C152 C151 108.9(18) . . ?
O4 C153 C154 107.6(17) . . ?
Cl2 C201 Cl1 141(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 C12 2.014(6) . ?
Ir1 C1 2.018(5) . ?
Ir1 N1 2.040(4) . ?
Ir1 N2 2.062(5) . ?
Ir1 N4 2.132(5) . ?
Ir1 N3 2.196(5) . ?
N1 C11 1.337(7) . ?
N1 C7 1.360(7) . ?
N2 C22 1.341(9) . ?
N2 C18 1.367(9) . ?
N3 C32 1.354(8) . ?
N3 C28 1.372(7) . ?
N4 C23 1.340(8) . ?
N4 C27 1.369(7) . ?
C1 C2 1.404(8) . ?
C1 C6 1.414(8) . ?
C2 C3 1.371(9) . ?
C3 C4 1.389(9) . ?
C4 C5 1.387(9) . ?
C5 C6 1.396(8) . ?
C6 C7 1.466(8) . ?
C7 C8 1.400(8) . ?
C8 C9 1.361(9) . ?
C9 C10 1.398(9) . ?
C10 C11 1.386(8) . ?
C12 C13 1.402(9) . ?
C12 C17 1.406(8) . ?
C13 C14 1.389(9) . ?
C14 C15 1.385(11) . ?
C15 C16 1.409(12) . ?
C16 C17 1.397(11) . ?
C17 C18 1.456(10) . ?
C18 C19 1.400(9) . ?
C19 C20 1.368(13) . ?
C20 C21 1.375(14) . ?
C21 C22 1.402(9) . ?
C23 C24 1.381(8) . ?
C24 C25 1.367(10) . ?
C25 C26 1.378(9) . ?
C26 C27 1.385(8) . ?
C27 C28 1.468(9) . ?
C28 C29 1.370(8) . ?
C29 C30 1.396(9) . ?
C30 C31 1.409(8) . ?
C30 C39 1.481(9) . ?
C31 C32 1.395(9) . ?
C32 C33 1.490(8) . ?
C33 C34 1.389(9) . ?
C33 C38 1.404(9) . ?
C34 C35 1.397(9) . ?
C35 C36 1.367(10) . ?
C36 C37 1.401(10) . ?
C37 C38 1.395(8) . ?
C39 C40 1.383(8) . ?
C39 C44 1.414(9) . ?
C40 C41 1.384(8) . ?
C41 C42 1.385(9) . ?
C42 O3 1.331(7) . ?
C42 C43 1.408(8) . ?
C43 C44 1.359(9) . ?
Al1 O1 1.771(5) . ?
Al1 O3 1.783(5) . ?
Al1 O2 1.801(5) . ?
Al1 N6 1.970(5) . ?
Al1 N5 2.006(5) . ?
O1 C51 1.334(7) . ?
O2 C69 1.322(7) . ?
N5 C65 1.281(8) . ?
N5 C66 1.471(8) . ?
N6 C68 1.294(8) . ?
N6 C67 1.475(8) . ?
C51 C52 1.409(9) . ?
C51 C56 1.432(9) . ?
C52 C53 1.404(9) . ?
C52 C65 1.440(9) . ?
C53 C54 1.379(10) . ?
C54 C55 1.425(11) . ?
C54 C57 1.522(10) . ?
C55 C56 1.360(9) . ?
C56 C61 1.531(10) . ?
C57 C59 1.518(14) . ?
C57 C60 1.530(18) . ?
C57 C58 1.559(15) . ?
C61 C62 1.509(10) . ?
C61 C64 1.525(13) . ?
C61 C63 1.526(11) . ?
C66 C67 1.504(10) . ?
C68 C70 1.418(8) . ?
C69 C70 1.417(8) . ?
C69 C74 1.434(8) . ?
C70 C71 1.416(8) . ?
C71 C72 1.368(8) . ?
C72 C73 1.410(9) . ?
C72 C75 1.534(8) . ?
C73 C74 1.392(8) . ?
C74 C79 1.537(9) . ?
C75 C78 1.532(10) . ?
C75 C77 1.535(9) . ?
C75 C76 1.547(9) . ?
C79 C81 1.515(10) . ?
C79 C80 1.516(10) . ?
C79 C82 1.567(11) . ?
P1 F2 1.472(18) . ?
P1 F3 1.565(14) . ?
P1 F1 1.572(5) 4_565 ?
P1 F1 1.572(5) 2_665 ?
P1 F1 1.572(5) . ?
P1 F1 1.572(5) 3_655 ?
P2 F4 1.523(19) . ?
P2 F4 1.523(19) 2_655 ?
P2 F6 1.582(9) . ?
P2 F6 1.582(9) 2_655 ?
P2 F5 1.625(18) . ?
P2 F5 1.625(18) 2_655 ?
P3 F10 1.56(3) . ?
P3 F12 1.56(4) . ?
P3 F7 1.59(3) . ?
P3 F8 1.59(2) . ?
P3 F9 1.61(3) . ?
P3 F11 1.64(3) . ?
O4 C152 1.41(2) . ?
O4 C153 1.45(2) . ?
C151 C152 1.48(3) . ?
C153 C154 1.48(3) . ?
C201 Cl2 1.58(6) . ?
C201 Cl1 1.63(5) . ?
