#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:19:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179371 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/68/4326821.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_4326821
loop_
_publ_author_name
'Daniel Sykes'
'Ian S. Tidmarsh'
'Andrea Barbieri'
'Igor V. Sazanovich'
'Julia A. Weinstein'
'Michael D. Ward'
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
 d → f Energy Transfer in a Series of IrIII/EuIII Dyads:
 Energy-Transfer Mechanisms and White-Light Emission
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11323
_journal_page_last               11339
_journal_paper_doi               10.1021/ic2007759
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C47 H34 Cl2 F10 Ir N8 P'
_chemical_formula_weight         1194.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.0620(10)
_cell_angle_beta                 103.4640(10)
_cell_angle_gamma                92.7780(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1126(3)
_cell_length_b                   13.4765(3)
_cell_length_c                   15.7590(4)
_cell_measurement_reflns_used    9568
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.49
_cell_volume                     2287.40(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43055
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    3.156
_exptl_absorpt_correction_T_max  0.7431
_exptl_absorpt_correction_T_min  0.5709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         10217
_refine_ls_number_restraints     1082
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²+9.3859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                9565
_reflns_number_total             10217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2007759_si_003_5.cif
_cod_data_source_block           platon
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4326821
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.903729(14) 0.227528(12) 0.688162(10) 0.02079(7) Uani 1 1 d . . .
N111 N 1.0574(4) 0.2646(4) 0.7993(3) 0.0393(7) Uani 1 1 d U . .
C112 C 1.0415(5) 0.2353(5) 0.8773(4) 0.0437(6) Uani 1 1 d U . .
C113 C 1.1350(6) 0.2472(5) 0.9530(4) 0.0487(8) Uani 1 1 d U . .
H113 H 1.1217 0.2245 1.0063 0.058 Uiso 1 1 calc R . .
C114 C 1.2492(6) 0.2929(5) 0.9500(4) 0.0502(8) Uani 1 1 d U . .
H114 H 1.3151 0.3019 1.0010 0.060 Uiso 1 1 calc R . .
C115 C 1.2640(6) 0.3248(5) 0.8707(4) 0.0472(8) Uani 1 1 d U . .
H115 H 1.3401 0.3573 0.8667 0.057 Uiso 1 1 calc R . .
C116 C 1.1675(5) 0.3089(5) 0.7978(4) 0.0416(7) Uani 1 1 d U . .
H116 H 1.1794 0.3304 0.7438 0.050 Uiso 1 1 calc R . .
N121 N 0.7295(5) 0.1426(5) 0.8135(3) 0.0472(6) Uani 1 1 d U . .
N122 N 0.8334(5) 0.1886(4) 0.7995(3) 0.0431(7) Uani 1 1 d U . .
C123 C 0.9187(6) 0.1911(5) 0.8749(4) 0.0456(6) Uani 1 1 d U . .
C124 C 0.8700(6) 0.1474(6) 0.9388(4) 0.0508(7) Uani 1 1 d U . .
H124 H 0.9106 0.1406 0.9981 0.061 Uiso 1 1 calc R . .
C125 C 0.7504(6) 0.1164(6) 0.8972(4) 0.0517(7) Uani 1 1 d U . .
H125 H 0.6922 0.0823 0.9227 0.062 Uiso 1 1 calc R . .
C126 C 0.6115(5) 0.1407(6) 0.7498(4) 0.0487(7) Uani 1 1 d U . .
H12A H 0.5535 0.0898 0.7644 0.058 Uiso 1 1 calc R . .
H12B H 0.6241 0.1210 0.6912 0.058 Uiso 1 1 calc R . .
N31X N 0.8488(8) 0.4166(7) 1.2235(6) 0.0478(8) Uani 0.452(9) 1 d PGU A 1
C32X C 0.7533(8) 0.3768(7) 1.1549(5) 0.0478(7) Uani 0.452(9) 1 d PGU A 1
C33X C 0.6648(7) 0.3082(8) 1.1705(5) 0.0482(8) Uani 0.452(9) 1 d PGDU A 1
H33X H 0.5995 0.2810 1.1236 0.058 Uiso 0.452(9) 1 calc PR A 1
C34X C 0.6718(8) 0.2794(8) 1.2549(5) 0.0486(8) Uani 0.452(9) 1 d PGU A 1
H34X H 0.6114 0.2325 1.2656 0.058 Uiso 0.452(9) 1 calc PR A 1
C35X C 0.7673(9) 0.3192(8) 1.3235(5) 0.0488(8) Uani 0.452(9) 1 d PGU A 1
H35X H 0.7721 0.2995 1.3811 0.059 Uiso 0.452(9) 1 calc PR A 1
C36X C 0.8558(9) 0.3878(7) 1.3078(5) 0.0483(8) Uani 0.452(9) 1 d PGU A 1
H36X H 0.9211 0.4150 1.3547 0.058 Uiso 0.452(9) 1 calc PR A 1
N31Y N 0.8847(6) 0.3992(7) 1.2239(5) 0.0480(8) Uani 0.548(9) 1 d PGU A 2
C32Y C 0.7693(6) 0.3857(7) 1.1657(4) 0.0475(7) Uani 0.548(9) 1 d PGU A 2
C33Y C 0.6666(5) 0.3517(7) 1.1945(4) 0.0481(7) Uani 0.548(9) 1 d PGDU A 2
H33Y H 0.5877 0.3424 1.1547 0.058 Uiso 0.548(9) 1 calc PR A 2
C34Y C 0.6792(6) 0.3312(8) 1.2815(4) 0.0488(8) Uani 0.548(9) 1 d PGU A 2
H34Y H 0.6090 0.3080 1.3012 0.059 Uiso 0.548(9) 1 calc PR A 2
C35Y C 0.7947(7) 0.3447(7) 1.3398(4) 0.0487(8) Uani 0.548(9) 1 d PGU A 2
H35Y H 0.8033 0.3308 1.3993 0.058 Uiso 0.548(9) 1 calc PR A 2
C36Y C 0.8974(6) 0.3787(7) 1.3110(5) 0.0485(8) Uani 0.548(9) 1 d PGU A 2
H36Y H 0.9763 0.3880 1.3508 0.058 Uiso 0.548(9) 1 calc PR A 2
N141 N 0.6820(5) 0.4674(5) 0.9510(3) 0.0494(6) Uani 1 1 d U A .
N142 N 0.6515(4) 0.4307(4) 1.0213(3) 0.0457(7) Uani 1 1 d U A .
C143 C 0.7587(5) 0.4171(5) 1.0770(4) 0.0478(6) Uani 1 1 d DU . .
C144 C 0.8585(6) 0.4438(6) 1.0401(4) 0.0531(7) Uani 1 1 d U A .
H144 H 0.9445 0.4404 1.0653 0.064 Uiso 1 1 calc R . .
C145 C 0.8046(6) 0.4754(6) 0.9606(4) 0.0537(7) Uani 1 1 d U . .
H145 H 0.8469 0.4991 0.9190 0.064 Uiso 1 1 calc R A .
C146 C 0.5876(5) 0.4923(6) 0.8767(4) 0.0500(7) Uani 1 1 d U . .
H14A H 0.6206 0.5489 0.8494 0.060 Uiso 1 1 calc R A .
H14B H 0.5154 0.5147 0.8977 0.060 Uiso 1 1 calc R . .
C151 C 0.5544(5) 0.2399(6) 0.7469(4) 0.0493(7) Uani 1 1 d U A .
C152 C 0.5965(5) 0.3176(6) 0.8121(4) 0.0491(7) Uani 1 1 d U . .
H152 H 0.6629 0.3074 0.8603 0.059 Uiso 1 1 calc R A .
C153 C 0.5438(5) 0.4074(6) 0.8074(4) 0.0500(7) Uani 1 1 d U A .
C154 C 0.4466(6) 0.4239(6) 0.7367(4) 0.0523(8) Uani 1 1 d U . .
H154 H 0.4103 0.4864 0.7323 0.063 Uiso 1 1 calc R A .
C155 C 0.4035(6) 0.3459(6) 0.6721(4) 0.0536(8) Uani 1 1 d U A .
H155 H 0.3368 0.3560 0.6240 0.064 Uiso 1 1 calc R . .
C156 C 0.4559(6) 0.2559(6) 0.6771(4) 0.0519(8) Uani 1 1 d U . .
H156 H 0.4250 0.2042 0.6329 0.062 Uiso 1 1 calc R A .
N211 N 0.8276(4) 0.3632(3) 0.6836(3) 0.0263(6) Uani 1 1 d U . .
C212 C 0.7224(4) 0.3716(3) 0.6206(3) 0.0267(5) Uani 1 1 d U . .
C213 C 0.6646(5) 0.4619(4) 0.6137(3) 0.0297(6) Uani 1 1 d U . .
H213 H 0.5902 0.4674 0.5705 0.036 Uiso 1 1 calc R . .
C214 C 0.7161(5) 0.5428(4) 0.6700(3) 0.0312(6) Uani 1 1 d U . .
H214 H 0.6765 0.6039 0.6666 0.037 Uiso 1 1 calc R . .
C215 C 0.8255(5) 0.5344(4) 0.7314(3) 0.0308(6) Uani 1 1 d U . .
H215 H 0.8640 0.5901 0.7691 0.037 Uiso 1 1 calc R . .
C216 C 0.8781(5) 0.4437(4) 0.7369(3) 0.0288(6) Uani 1 1 d U . .
H216 H 0.9526 0.4376 0.7799 0.035 Uiso 1 1 calc R . .
C221 C 0.7536(4) 0.1971(4) 0.5886(3) 0.0257(6) Uani 1 1 d U . .
C222 C 0.6811(4) 0.2796(4) 0.5657(3) 0.0267(5) Uani 1 1 d U . .
C223 C 0.5760(5) 0.2659(4) 0.4966(3) 0.0300(6) Uani 1 1 d U . .
C224 C 0.5392(5) 0.1762(4) 0.4487(3) 0.0311(7) Uani 1 1 d U . .
H224 H 0.4681 0.1688 0.4013 0.037 Uiso 1 1 calc R . .
C225 C 0.6124(5) 0.0978(4) 0.4741(3) 0.0299(6) Uani 1 1 d U . .
C226 C 0.7167(4) 0.1055(4) 0.5418(3) 0.0277(6) Uani 1 1 d U . .
H226 H 0.7632 0.0490 0.5566 0.033 Uiso 1 1 calc R . .
F227 F 0.5039(3) 0.3431(3) 0.4730(2) 0.0490(9) Uani 1 1 d U . .
F228 F 0.5776(3) 0.0086(2) 0.4285(2) 0.0437(8) Uani 1 1 d U . .
N311 N 0.9761(4) 0.0918(3) 0.6754(3) 0.0288(6) Uani 1 1 d U . .
C312 C 1.0525(5) 0.0849(4) 0.6194(3) 0.0294(5) Uani 1 1 d U . .
C313 C 1.1062(5) -0.0044(4) 0.6067(4) 0.0345(6) Uani 1 1 d U . .
H313 H 1.1601 -0.0087 0.5681 0.041 Uiso 1 1 calc R . .
C314 C 1.0814(5) -0.0868(4) 0.6500(4) 0.0373(7) Uani 1 1 d U . .
H314 H 1.1171 -0.1478 0.6407 0.045 Uiso 1 1 calc R . .
C315 C 1.0039(5) -0.0791(4) 0.7069(4) 0.0362(7) Uani 1 1 d U . .
H315 H 0.9860 -0.1346 0.7376 0.043 Uiso 1 1 calc R . .
C316 C 0.9529(5) 0.0112(4) 0.7181(4) 0.0325(6) Uani 1 1 d U . .
H316 H 0.8997 0.0166 0.7571 0.039 Uiso 1 1 calc R . .
C321 C 1.0030(4) 0.2572(3) 0.6007(3) 0.0260(6) Uani 1 1 d U . .
C322 C 1.0685(4) 0.1773(4) 0.5773(3) 0.0271(5) Uani 1 1 d U . .
C323 C 1.1432(5) 0.1918(4) 0.5187(3) 0.0286(6) Uani 1 1 d U . .
C324 C 1.1588(5) 0.2813(4) 0.4832(3) 0.0295(6) Uani 1 1 d U . .
H324 H 1.2094 0.2894 0.4427 0.035 Uiso 1 1 calc R . .
C325 C 1.0964(5) 0.3583(4) 0.5100(3) 0.0290(6) Uani 1 1 d U . .
C326 C 1.0189(4) 0.3495(4) 0.5661(3) 0.0277(6) Uani 1 1 d U . .
H326 H 0.9768 0.4050 0.5812 0.033 Uiso 1 1 calc R . .
F327 F 1.2071(4) 0.1178(3) 0.4945(3) 0.0504(9) Uani 1 1 d U . .
F328 F 1.1154(3) 0.4492(2) 0.4803(2) 0.0460(8) Uani 1 1 d U . .
P11X P 0.2859(6) 0.1850(5) 0.1985(4) 0.0431(5) Uani 0.648(5) 1 d PDU B 1
F12X F 0.3475(6) 0.1596(5) 0.1210(4) 0.0505(8) Uani 0.648(5) 1 d PDU B 1
F13X F 0.2177(6) 0.2209(4) 0.2753(4) 0.0506(9) Uani 0.648(5) 1 d PDU B 1
F14X F 0.4041(5) 0.2539(4) 0.2496(3) 0.0514(8) Uani 0.648(5) 1 d PDU B 1
F15X F 0.3305(6) 0.0931(4) 0.2502(4) 0.0568(9) Uani 0.648(5) 1 d PDU B 1
F16X F 0.1593(5) 0.1223(4) 0.1492(4) 0.0475(9) Uani 0.648(5) 1 d PDU B 1
F17X F 0.2304(6) 0.2826(4) 0.1495(3) 0.0437(8) Uani 0.648(5) 1 d PDU B 1
P11Y P 0.2919(12) 0.1803(10) 0.1955(8) 0.0451(5) Uani 0.352(5) 1 d PDU B 2
F12Y F 0.2900(10) 0.0642(8) 0.2202(6) 0.0516(10) Uani 0.352(5) 1 d PDU B 2
F13Y F 0.2954(10) 0.2883(7) 0.1645(6) 0.0475(9) Uani 0.352(5) 1 d PDU B 2
F14Y F 0.3176(10) 0.1362(8) 0.1015(6) 0.0495(11) Uani 0.352(5) 1 d PDU B 2
F15Y F 0.4405(8) 0.1869(8) 0.2348(6) 0.0497(10) Uani 0.352(5) 1 d PDU B 2
F16Y F 0.2732(10) 0.2088(8) 0.2879(6) 0.0466(9) Uani 0.352(5) 1 d PDU B 2
F17Y F 0.1484(9) 0.1617(8) 0.1516(7) 0.0476(10) Uani 0.352(5) 1 d PDU B 2
Cl1X Cl 0.3069(11) 0.0769(8) -0.1878(9) 0.1013(16) Uani 0.50 1 d PDU C 1
Cl2X Cl 0.4541(6) -0.0290(5) -0.0544(4) 0.1101(19) Uani 0.50 1 d PDU . 1
C13X C 0.371(2) 0.0797(10) -0.0738(8) 0.099(2) Uani 0.50 1 d PDU C 1
H13A H 0.4277 0.1399 -0.0544 0.119 Uiso 0.50 1 calc PR C 1
H13B H 0.3048 0.0805 -0.0415 0.119 Uiso 0.50 1 calc PR C 1
Cl1Y Cl 0.2675(6) -0.1203(4) -0.1111(3) 0.0925(16) Uani 0.50 1 d PDU D 2
Cl2Y Cl 0.3298(12) 0.0646(7) -0.1733(9) 0.0981(14) Uani 0.50 1 d PDU D 2
C13Y C 0.3620(14) -0.0627(8) -0.1728(11) 0.076(3) Uani 0.50 1 d PDU D 2
H13C H 0.3428 -0.0935 -0.2332 0.092 Uiso 0.50 1 calc PR D 2
H13D H 0.4507 -0.0699 -0.1457 0.092 Uiso 0.50 1 calc PR D 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'
Cl Cl 0.1484 0.1585 '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'
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'
P P 0.1023 0.0942 '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'
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_3
C321 Ir1 C221 88.83(19) .
C321 Ir1 N211 94.21(18) .
C221 Ir1 N211 79.98(18) .
C321 Ir1 N311 80.29(18) .
C221 Ir1 N311 94.86(18) .
N211 Ir1 N311 172.59(16) .
C321 Ir1 N122 168.04(19) .
C221 Ir1 N122 101.93(18) .
N211 Ir1 N122 92.8(2) .
N311 Ir1 N122 93.5(2) .
C321 Ir1 N111 93.89(18) .
C221 Ir1 N111 176.48(18) .
N211 Ir1 N111 97.57(19) .
N311 Ir1 N111 87.80(19) .
N122 Ir1 N111 75.57(17) .
C116 N111 C112 117.5(5) .
C116 N111 Ir1 126.5(4) .
C112 N111 Ir1 115.9(4) .
N111 C112 C113 122.4(5) .
N111 C112 C123 114.7(5) .
C113 C112 C123 122.9(5) .
C112 C113 C114 119.1(5) .
C112 C113 H113 120.4 .
C114 C113 H113 120.4 .
C115 C114 C113 118.2(5) .
C115 C114 H114 120.9 .
C113 C114 H114 120.9 .
C116 C115 C114 119.3(5) .
C116 C115 H115 120.3 .
C114 C115 H115 120.3 .
N111 C116 C115 123.3(5) .
N111 C116 H116 118.3 .
C115 C116 H116 118.3 .
N122 N121 C125 109.8(5) .
N122 N121 C126 121.6(5) .
C125 N121 C126 127.7(5) .
C123 N122 N121 106.4(5) .
C123 N122 Ir1 114.9(4) .
N121 N122 Ir1 137.1(4) .
N122 C123 C124 110.7(5) .
N122 C123 C112 117.8(5) .
C124 C123 C112 131.6(5) .
C125 C124 C123 104.8(5) .
C125 C124 H124 127.6 .
C123 C124 H124 127.6 .
N121 C125 C124 108.3(5) .
N121 C125 H125 125.9 .
C124 C125 H125 125.9 .
N121 C126 C151 112.5(5) .
N121 C126 H12A 109.1 .
C151 C126 H12A 109.1 .
N121 C126 H12B 109.1 .
C151 C126 H12B 109.1 .
H12A C126 H12B 107.8 .
C32X N31X C36X 120.0 .
C143 C32X N31X 111.7(5) .
C143 C32X C33X 128.2(5) .
N31X C32X C33X 120.0 .
C32X C33X C34X 120.0 .
C32X C33X H33X 120.0 .
C34X C33X H33X 120.0 .
C35X C34X C33X 120.0 .
C35X C34X H34X 120.0 .
C33X C34X H34X 120.0 .
C36X C35X C34X 120.0 .
C36X C35X H35X 120.0 .
C34X C35X H35X 120.0 .
C35X C36X N31X 120.0 .
C35X C36X H36X 120.0 .
N31X C36X H36X 120.0 .
C32Y N31Y C36Y 120.0 .
N31Y C32Y C33Y 120.0 .
N31Y C32Y C143 117.8(5) .
C33Y C32Y C143 122.0(5) .
C34Y C33Y C32Y 120.0 .
C34Y C33Y H33Y 120.0 .
C32Y C33Y H33Y 120.0 .
C33Y C34Y C35Y 120.0 .
C33Y C34Y H34Y 120.0 .
C35Y C34Y H34Y 120.0 .
C34Y C35Y C36Y 120.0 .
C34Y C35Y H35Y 120.0 .
C36Y C35Y H35Y 120.0 .
C35Y C36Y N31Y 120.0 .
C35Y C36Y H36Y 120.0 .
N31Y C36Y H36Y 120.0 .
C145 N141 N142 111.5(6) .
C145 N141 C146 127.5(6) .
N142 N141 C146 121.1(5) .
C143 N142 N141 105.6(5) .
N142 C143 C32X 117.4(6) .
N142 C143 C144 110.1(6) .
C32X C143 C144 132.4(7) .
N142 C143 C32Y 124.1(6) .
C32X C143 C32Y 9.0(4) .
C144 C143 C32Y 125.6(6) .
C145 C144 C143 104.8(6) .
C145 C144 H144 127.6 .
C143 C144 H144 127.6 .
N141 C145 C144 108.0(6) .
N141 C145 H145 126.0 .
C144 C145 H145 126.0 .
N141 C146 C153 114.4(6) .
N141 C146 H14A 108.7 .
C153 C146 H14A 108.7 .
N141 C146 H14B 108.7 .
C153 C146 H14B 108.7 .
H14A C146 H14B 107.6 .
C156 C151 C152 118.4(7) .
C156 C151 C126 119.0(6) .
C152 C151 C126 122.6(6) .
C153 C152 C151 121.5(6) .
C153 C152 H152 119.3 .
C151 C152 H152 119.3 .
C152 C153 C154 120.1(6) .
C152 C153 C146 122.5(6) .
C154 C153 C146 117.4(7) .
C153 C154 C155 118.4(8) .
C153 C154 H154 120.8 .
C155 C154 H154 120.8 .
C156 C155 C154 121.4(7) .
C156 C155 H155 119.3 .
C154 C155 H155 119.3 .
C155 C156 C151 120.2(6) .
C155 C156 H156 119.9 .
C151 C156 H156 119.9 .
C216 N211 C212 119.3(4) .
C216 N211 Ir1 123.9(3) .
C212 N211 Ir1 116.8(3) .
N211 C212 C213 120.1(4) .
N211 C212 C222 113.3(4) .
C213 C212 C222 126.6(4) .
C214 C213 C212 119.8(5) .
C214 C213 H213 120.1 .
C212 C213 H213 120.1 .
C213 C214 C215 119.5(5) .
C213 C214 H214 120.3 .
C215 C214 H214 120.3 .
C216 C215 C214 118.8(5) .
C216 C215 H215 120.6 .
C214 C215 H215 120.6 .
N211 C216 C215 122.5(5) .
N211 C216 H216 118.8 .
C215 C216 H216 118.8 .
C226 C221 C222 118.9(4) .
C226 C221 Ir1 126.8(4) .
C222 C221 Ir1 114.4(3) .
C223 C222 C221 118.4(4) .
C223 C222 C212 126.0(4) .
C221 C222 C212 115.5(4) .
F227 C223 C224 116.3(4) .
F227 C223 C222 120.2(4) .
C224 C223 C222 123.5(5) .
C223 C224 C225 115.9(5) .
C223 C224 H224 122.1 .
C225 C224 H224 122.1 .
F228 C225 C226 119.1(4) .
F228 C225 C224 117.0(4) .
C226 C225 C224 123.9(5) .
C225 C226 C221 119.5(5) .
C225 C226 H226 120.3 .
C221 C226 H226 120.3 .
C316 N311 C312 119.2(4) .
C316 N311 Ir1 124.8(4) .
C312 N311 Ir1 116.0(3) .
N311 C312 C313 120.1(5) .
N311 C312 C322 113.4(4) .
C313 C312 C322 126.6(5) .
C314 C313 C312 120.5(5) .
C314 C313 H313 119.8 .
C312 C313 H313 119.8 .
C313 C314 C315 119.2(5) .
C313 C314 H314 120.4 .
C315 C314 H314 120.4 .
C314 C315 C316 118.6(5) .
C314 C315 H315 120.7 .
C316 C315 H315 120.7 .
N311 C316 C315 122.5(5) .
N311 C316 H316 118.8 .
C315 C316 H316 118.8 .
C326 C321 C322 118.5(4) .
C326 C321 Ir1 126.6(4) .
C322 C321 Ir1 114.7(3) .
C323 C322 C321 118.9(4) .
C323 C322 C312 125.6(5) .
C321 C322 C312 115.5(4) .
F327 C323 C324 115.6(4) .
F327 C323 C322 120.9(4) .
C324 C323 C322 123.4(5) .
C323 C324 C325 115.8(5) .
C323 C324 H324 122.1 .
C325 C324 H324 122.1 .
F328 C325 C326 118.3(4) .
F328 C325 C324 117.4(4) .
C326 C325 C324 124.3(5) .
C325 C326 C321 119.0(5) .
C325 C326 H326 120.5 .
C321 C326 H326 120.5 .
F15X P11X F12X 95.6(5) .
F15X P11X F14X 92.7(5) .
F12X P11X F14X 92.1(5) .
F15X P11X F16X 90.1(5) .
F12X P11X F16X 91.5(4) .
F14X P11X F16X 175.2(6) .
F15X P11X F17X 175.0(6) .
F12X P11X F17X 89.2(4) .
F14X P11X F17X 88.5(4) .
F16X P11X F17X 88.4(4) .
F15X P11X F13X 89.6(5) .
F12X P11X F13X 174.8(6) .
F14X P11X F13X 87.3(4) .
F16X P11X F13X 88.8(4) .
F17X P11X F13X 85.6(4) .
F16Y P11Y F13Y 96.8(8) .
F16Y P11Y F17Y 94.8(8) .
F13Y P11Y F17Y 92.4(8) .
F16Y P11Y F15Y 89.7(7) .
F13Y P11Y F15Y 92.1(8) .
F17Y P11Y F15Y 173.2(10) .
F16Y P11Y F12Y 87.8(8) .
F13Y P11Y F12Y 175.3(9) .
F17Y P11Y F12Y 87.2(8) .
F15Y P11Y F12Y 87.9(8) .
F16Y P11Y F14Y 172.7(11) .
F13Y P11Y F14Y 90.1(8) .
F17Y P11Y F14Y 87.1(7) .
F15Y P11Y F14Y 87.8(7) .
F12Y P11Y F14Y 85.3(7) .
C13X Cl2X Cl2X 90.7(7) 2_655
Cl2X C13X Cl1X 106.81(17) .
Cl2X C13X H13A 110.4 .
Cl1X C13X H13A 110.4 .
Cl2X C13X H13B 110.4 .
Cl1X C13X H13B 110.4 .
H13A C13X H13B 108.6 .
Cl1Y C13Y Cl2Y 106.75(17) .
Cl1Y C13Y H13C 110.4 .
Cl2Y C13Y H13C 110.4 .
Cl1Y C13Y H13D 110.4 .
Cl2Y C13Y H13D 110.4 .
H13C C13Y H13D 108.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C321 2.000(5) .
Ir1 C221 2.015(5) .
Ir1 N211 2.049(4) .
Ir1 N311 2.051(4) .
Ir1 N122 2.158(4) .
Ir1 N111 2.160(5) .
N111 C116 1.340(7) .
N111 C112 1.358(7) .
C112 C113 1.383(8) .
C112 C123 1.454(8) .
C113 C114 1.395(8) .
C113 H113 0.9500 .
C114 C115 1.386(8) .
C114 H114 0.9500 .
C115 C116 1.376(7) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 N122 1.354(6) .
N121 C125 1.354(8) .
N121 C126 1.452(8) .
N122 C123 1.335(7) .
C123 C124 1.393(8) .
C124 C125 1.372(8) .
C124 H124 0.9500 .
C125 H125 0.9500 .
C126 C151 1.506(11) .
C126 H12A 0.9900 .
C126 H12B 0.9900 .
N31X C32X 1.3900 .
N31X C36X 1.3900 .
C32X C143 1.381(9) .
C32X C33X 1.3900 .
C33X C34X 1.3900 .
C33X H33X 0.9500 .
C34X C35X 1.3900 .
C34X H34X 0.9500 .
C35X C36X 1.3900 .
C35X H35X 0.9500 .
C36X H36X 0.9500 .
N31Y C32Y 1.3900 .
N31Y C36Y 1.3900 .
C32Y C33Y 1.3900 .
C32Y C143 1.462(9) .
C33Y C34Y 1.3900 .
C33Y H33Y 0.9500 .
C34Y C35Y 1.3900 .
C34Y H34Y 0.9500 .
C35Y C36Y 1.3900 .
C35Y H35Y 0.9500 .
C36Y H36Y 0.9500 .
N141 C145 1.334(8) .
N141 N142 1.342(8) .
N141 C146 1.445(9) .
N142 C143 1.332(8) .
C143 C144 1.407(9) .
C144 C145 1.358(10) .
C144 H144 0.9500 .
C145 H145 0.9500 .
C146 C153 1.518(9) .
C146 H14A 0.9900 .
C146 H14B 0.9900 .
C151 C156 1.393(9) .
C151 C152 1.408(9) .
C152 C153 1.367(11) .
C152 H152 0.9500 .
C153 C154 1.395(9) .
C154 C155 1.408(9) .
C154 H154 0.9500 .
C155 C156 1.369(11) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N211 C216 1.349(6) .
N211 C212 1.360(6) .
C212 C213 1.402(7) .
C212 C222 1.463(6) .
C213 C214 1.380(7) .
C213 H213 0.9500 .
C214 C215 1.380(7) .
C214 H214 0.9500 .
C215 C216 1.378(7) .
C215 H215 0.9500 .
C216 H216 0.9500 .
C221 C226 1.396(6) .
C221 C222 1.418(7) .
C222 C223 1.396(7) .
C223 F227 1.359(6) .
C223 C224 1.383(7) .
C224 C225 1.384(7) .
C224 H224 0.9500 .
C225 F228 1.358(6) .
C225 C226 1.376(7) .
C226 H226 0.9500 .
N311 C316 1.353(6) .
N311 C312 1.363(7) .
C312 C313 1.394(7) .
C312 C322 1.464(6) .
C313 C314 1.381(7) .
C313 H313 0.9500 .
C314 C315 1.384(8) .
C314 H314 0.9500 .
C315 C316 1.387(7) .
C315 H315 0.9500 .
C316 H316 0.9500 .
C321 C326 1.404(6) .
C321 C322 1.408(7) .
C322 C323 1.394(7) .
C323 F327 1.340(6) .
C323 C324 1.376(7) .
C324 C325 1.377(7) .
C324 H324 0.9500 .
C325 F328 1.359(6) .
C325 C326 1.376(7) .
C326 H326 0.9500 .
P11X F15X 1.557(8) .
P11X F12X 1.562(8) .
P11X F14X 1.595(8) .
P11X F16X 1.614(8) .
P11X F17X 1.636(8) .
P11X F13X 1.636(8) .
P11Y F16Y 1.548(12) .
P11Y F13Y 1.561(14) .
P11Y F17Y 1.586(14) .
P11Y F15Y 1.619(14) .
P11Y F12Y 1.633(14) .
P11Y F14Y 1.659(13) .
Cl1X C13X 1.770(2) .
Cl2X C13X 1.769(2) .
Cl2X Cl2X 1.886(14) 2_655
C13X H13A 0.9900 .
C13X H13B 0.9900 .
Cl1Y C13Y 1.769(2) .
Cl2Y C13Y 1.769(2) .
C13Y H13C 0.9900 .
C13Y H13D 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
C321 Ir1 N111 C116 10.3(6) .
C221 Ir1 N111 C116 -130(3) .
N211 Ir1 N111 C116 -84.4(6) .
N311 Ir1 N111 C116 90.4(6) .
N122 Ir1 N111 C116 -175.4(6) .
C321 Ir1 N111 C112 -166.4(5) .
C221 Ir1 N111 C112 53(3) .
N211 Ir1 N111 C112 98.8(5) .
N311 Ir1 N111 C112 -86.3(5) .
N122 Ir1 N111 C112 7.9(5) .
C116 N111 C112 C113 -2.0(10) .
Ir1 N111 C112 C113 175.1(6) .
C116 N111 C112 C123 177.9(6) .
Ir1 N111 C112 C123 -5.1(8) .
N111 C112 C113 C114 1.6(12) .
C123 C112 C113 C114 -178.3(7) .
C112 C113 C114 C115 0.1(12) .
C113 C114 C115 C116 -1.2(12) .
C112 N111 C116 C115 0.8(10) .
Ir1 N111 C116 C115 -175.9(5) .
C114 C115 C116 N111 0.8(12) .
C125 N121 N122 C123 -0.2(8) .
C126 N121 N122 C123 170.0(6) .
C125 N121 N122 Ir1 164.0(6) .
C126 N121 N122 Ir1 -25.7(10) .
C321 Ir1 N122 C123 19.0(12) .
C221 Ir1 N122 C123 172.8(5) .
N211 Ir1 N122 C123 -106.9(5) .
N311 Ir1 N122 C123 77.1(5) .
N111 Ir1 N122 C123 -9.8(5) .
C321 Ir1 N122 N121 -144.3(8) .
C221 Ir1 N122 N121 9.5(7) .
N211 Ir1 N122 N121 89.9(7) .
N311 Ir1 N122 N121 -86.2(7) .
N111 Ir1 N122 N121 -173.0(7) .
N121 N122 C123 C124 -0.6(8) .
Ir1 N122 C123 C124 -168.8(5) .
N121 N122 C123 C112 178.8(6) .
Ir1 N122 C123 C112 10.5(8) .
N111 C112 C123 N122 -3.7(10) .
C113 C112 C123 N122 176.2(7) .
N111 C112 C123 C124 175.5(8) .
C113 C112 C123 C124 -4.6(13) .
N122 C123 C124 C125 1.2(9) .
C112 C123 C124 C125 -178.1(8) .
N122 N121 C125 C124 1.0(9) .
C126 N121 C125 C124 -168.5(7) .
C123 C124 C125 N121 -1.3(9) .
N122 N121 C126 C151 -73.5(7) .
C125 N121 C126 C151 94.9(8) .
C36X N31X C32X C143 177.5(9) .
C36X N31X C32X C33X 0.0 .
C143 C32X C33X C34X -177.1(11) .
N31X C32X C33X C34X 0.0 .
C32X C33X C34X C35X 0.0 .
C33X C34X C35X C36X 0.0 .
C34X C35X C36X N31X 0.0 .
C32X N31X C36X C35X 0.0 .
C36Y N31Y C32Y C33Y 0.0 .
C36Y N31Y C32Y C143 174.4(8) .
N31Y C32Y C33Y C34Y 0.0 .
C143 C32Y C33Y C34Y -174.1(8) .
C32Y C33Y C34Y C35Y 0.0 .
C33Y C34Y C35Y C36Y 0.0 .
C34Y C35Y C36Y N31Y 0.0 .
C32Y N31Y C36Y C35Y 0.0 .
C145 N141 N142 C143 1.1(8) .
C146 N141 N142 C143 -179.5(6) .
N141 N142 C143 C32X -178.3(7) .
N141 N142 C143 C144 -1.3(8) .
N141 N142 C143 C32Y 174.7(7) .
N31X C32X C143 N142 -144.7(7) .
C33X C32X C143 N142 32.6(12) .
N31X C32X C143 C144 39.1(12) .
C33X C32X C143 C144 -143.6(8) .
N31X C32X C143 C32Y -5(4) .
C33X C32X C143 C32Y 173(5) .
N31Y C32Y C143 N142 -163.5(6) .
C33Y C32Y C143 N142 10.7(11) .
N31Y C32Y C143 C32X 153(4) .
C33Y C32Y C143 C32X -33(4) .
N31Y C32Y C143 C144 11.9(11) .
C33Y C32Y C143 C144 -173.9(7) .
N142 C143 C144 C145 1.0(8) .
C32X C143 C144 C145 177.4(9) .
C32Y C143 C144 C145 -174.9(8) .
N142 N141 C145 C144 -0.5(9) .
C146 N141 C145 C144 -179.9(7) .
C143 C144 C145 N141 -0.3(8) .
C145 N141 C146 C153 89.5(9) .
N142 N141 C146 C153 -89.9(7) .
N121 C126 C151 C156 166.4(5) .
N121 C126 C151 C152 -13.6(8) .
C156 C151 C152 C153 -0.7(9) .
C126 C151 C152 C153 179.3(5) .
C151 C152 C153 C154 -0.4(9) .
C151 C152 C153 C146 -179.9(6) .
N141 C146 C153 C152 -4.9(8) .
N141 C146 C153 C154 175.6(5) .
C152 C153 C154 C155 1.1(9) .
C146 C153 C154 C155 -179.4(6) .
C153 C154 C155 C156 -0.7(10) .
C154 C155 C156 C151 -0.4(10) .
C152 C151 C156 C155 1.1(9) .
C126 C151 C156 C155 -178.9(6) .
C321 Ir1 N211 C216 -91.0(4) .
C221 Ir1 N211 C216 -179.0(4) .
N311 Ir1 N211 C216 -132.7(11) .
N122 Ir1 N211 C216 79.3(4) .
N111 Ir1 N211 C216 3.5(4) .
C321 Ir1 N211 C212 86.6(4) .
C221 Ir1 N211 C212 -1.4(3) .
N311 Ir1 N211 C212 44.9(13) .
N122 Ir1 N211 C212 -103.1(4) .
N111 Ir1 N211 C212 -178.9(3) .
C216 N211 C212 C213 -2.7(7) .
Ir1 N211 C212 C213 179.6(4) .
C216 N211 C212 C222 177.8(4) .
Ir1 N211 C212 C222 0.1(5) .
N211 C212 C213 C214 1.3(7) .
C222 C212 C213 C214 -179.2(5) .
C212 C213 C214 C215 1.3(8) .
C213 C214 C215 C216 -2.5(8) .
C212 N211 C216 C215 1.5(7) .
Ir1 N211 C216 C215 179.0(4) .
C214 C215 C216 N211 1.1(8) .
C321 Ir1 C221 C226 87.6(4) .
N211 Ir1 C221 C226 -177.9(5) .
N311 Ir1 C221 C226 7.4(5) .
N122 Ir1 C221 C226 -87.2(5) .
N111 Ir1 C221 C226 -132(3) .
C321 Ir1 C221 C222 -92.0(4) .
N211 Ir1 C221 C222 2.5(3) .
N311 Ir1 C221 C222 -172.1(4) .
N122 Ir1 C221 C222 93.3(4) .
N111 Ir1 C221 C222 49(3) .
C226 C221 C222 C223 -0.4(7) .
Ir1 C221 C222 C223 179.1(4) .
C226 C221 C222 C212 177.1(4) .
Ir1 C221 C222 C212 -3.3(6) .
N211 C212 C222 C223 179.5(5) .
C213 C212 C222 C223 0.0(8) .
N211 C212 C222 C221 2.1(6) .
C213 C212 C222 C221 -177.4(5) .
C221 C222 C223 F227 179.7(5) .
C212 C222 C223 F227 2.4(8) .
C221 C222 C223 C224 -0.5(8) .
C212 C222 C223 C224 -177.8(5) .
F227 C223 C224 C225 -179.2(5) .
C222 C223 C224 C225 1.0(8) .
C223 C224 C225 F228 179.4(5) .
C223 C224 C225 C226 -0.5(8) .
F228 C225 C226 C221 179.6(4) .
C224 C225 C226 C221 -0.4(8) .
C222 C221 C226 C225 0.9(7) .
Ir1 C221 C226 C225 -178.6(4) .
C321 Ir1 N311 C316 -179.2(4) .
C221 Ir1 N311 C316 -91.2(4) .
N211 Ir1 N311 C316 -136.8(11) .
N122 Ir1 N311 C316 11.1(4) .
N111 Ir1 N311 C316 86.5(4) .
C321 Ir1 N311 C312 0.7(4) .
C221 Ir1 N311 C312 88.6(4) .
N211 Ir1 N311 C312 43.0(13) .
N122 Ir1 N311 C312 -169.1(4) .
N111 Ir1 N311 C312 -93.7(4) .
C316 N311 C312 C313 -0.3(7) .
Ir1 N311 C312 C313 179.9(4) .
C316 N311 C312 C322 179.5(4) .
Ir1 N311 C312 C322 -0.4(6) .
N311 C312 C313 C314 0.7(8) .
C322 C312 C313 C314 -179.0(5) .
C312 C313 C314 C315 -0.8(8) .
C313 C314 C315 C316 0.5(8) .
C312 N311 C316 C315 -0.1(8) .
Ir1 N311 C316 C315 179.7(4) .
C314 C315 C316 N311 0.0(8) .
C221 Ir1 C321 C326 88.4(4) .
N211 Ir1 C321 C326 8.5(4) .
N311 Ir1 C321 C326 -176.5(5) .
N122 Ir1 C321 C326 -117.2(9) .
N111 Ir1 C321 C326 -89.4(4) .
C221 Ir1 C321 C322 -96.0(4) .
N211 Ir1 C321 C322 -175.8(4) .
N311 Ir1 C321 C322 -0.8(4) .
N122 Ir1 C321 C322 58.4(11) .
N111 Ir1 C321 C322 86.3(4) .
C326 C321 C322 C323 -2.1(7) .
Ir1 C321 C322 C323 -178.1(4) .
C326 C321 C322 C312 176.9(4) .
Ir1 C321 C322 C312 0.9(6) .
N311 C312 C322 C323 178.6(5) .
C313 C312 C322 C323 -1.6(9) .
N311 C312 C322 C321 -0.3(6) .
C313 C312 C322 C321 179.4(5) .
C321 C322 C323 F327 -179.9(4) .
C312 C322 C323 F327 1.2(8) .
C321 C322 C323 C324 1.3(8) .
C312 C322 C323 C324 -177.6(5) .
F327 C323 C324 C325 -178.0(5) .
C322 C323 C324 C325 0.8(8) .
C323 C324 C325 F328 176.2(4) .
C323 C324 C325 C326 -2.2(8) .
F328 C325 C326 C321 -177.0(4) .
C324 C325 C326 C321 1.4(8) .
C322 C321 C326 C325 0.8(7) .
Ir1 C321 C326 C325 176.3(4) .
Cl2X Cl2X C13X Cl1X 160.4(13) 2_655
