#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106088.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_7106088
loop_
_publ_author_name
'Ruben D. Costa'
'Enrique Orti'
'Henk J. Bolink'
'Stefan Graber'
'Catherine E. Housecroft'
'Edwin C. Constable'
_publ_section_title
;
 Light-emitting electrochemical cells based on a supramolecularly-caged
 phenanthroline-based iridium complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              3207
_journal_paper_doi               10.1039/c0cc05084a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C40 H28 Ir N4, F6 P, 2(H2 O)'
_chemical_formula_sum            'C44 H28 F6 Ir N4 O2 P'
_chemical_formula_weight         933.87
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-09-03
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 96.2600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0044(4)
_cell_length_b                   25.7833(6)
_cell_length_c                   16.0565(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7820.7(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            88828
_diffrn_reflns_theta_full        26.279
_diffrn_reflns_theta_max         35.998
_diffrn_reflns_theta_min         1.927
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.523
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       needle
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.12
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         12062
_refine_ls_number_restraints     759
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.013855
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.673 0.322 0.446 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0387
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0292
_reflns_limit_h_max              31
_reflns_limit_h_min              -30
_reflns_limit_k_max              42
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                12062
_reflns_number_total             17233
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.08680(5)
_oxford_structure_analysis_title 'sg88_1_fl9_123k_0m in C2/m'
_cod_data_source_file            C0CC05084A_a.TXT
_cod_data_source_block           sg88_1_fl9mitH2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_original_formula_sum        'C44 H28 F6 Ir1 N4 O2 P1'
_cod_database_code               7106088
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z
x,-y,z
-x+1/2,y+1/2,-z
x+1/2,-y+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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ir1 Ir 0.202472(3) 0.266333(3) 0.275421(4) 0.0181 1.0000 Uani . . . . . .
N1 N 0.17318(9) 0.32025(7) 0.36741(11) 0.0213 1.0000 Uani . . . . . .
N2 N 0.08727(9) 0.27863(7) 0.23911(11) 0.0224 1.0000 Uani . . . . . .
N3 N 0.17572(8) 0.19809(7) 0.32809(10) 0.0187 1.0000 Uani . . . . . .
N4 N 0.23764(10) 0.33084(7) 0.21836(11) 0.0239 1.0000 Uani . . . . . .
C1 C 0.21652(11) 0.33984(9) 0.43031(14) 0.0266 1.0000 Uani . . . . . .
C2 C 0.19686(13) 0.38089(10) 0.47995(16) 0.0324 1.0000 Uani . . . . . .
C3 C 0.13037(15) 0.40197(10) 0.46423(18) 0.0351 1.0000 Uani . . . . . .
C4 C 0.08334(12) 0.38143(10) 0.39928(16) 0.0308 1.0000 Uani . . . . . .
C5 C 0.01213(15) 0.40009(12) 0.3802(2) 0.0401 1.0000 Uani . . . . . .
C6 C -0.03223(14) 0.37748(13) 0.3194(2) 0.0411 1.0000 Uani . . . . . .
C7 C -0.00985(11) 0.33484(11) 0.27237(16) 0.0319 1.0000 Uani . . . . . .
C8 C -0.05640(12) 0.30786(13) 0.21340(17) 0.0382 1.0000 Uani . . . . . .
C9 C -0.03130(11) 0.26732(12) 0.17162(16) 0.0356 1.0000 Uani . . . . . .
C10 C 0.04134(11) 0.25352(10) 0.18404(13) 0.0258 1.0000 Uani . . . . . .
C11 C 0.10693(11) 0.34057(8) 0.35159(14) 0.0241 1.0000 Uani . . . . . .
C12 C 0.06089(10) 0.31779(9) 0.28509(13) 0.0244 1.0000 Uani . . . . . .
C13 C 0.06396(11) 0.20992(10) 0.13360(13) 0.0288 1.0000 Uani . . . . . .
C14 C 0.09580(16) 0.21869(14) 0.06083(17) 0.0414 1.0000 Uani . . . . . .
C15 C 0.11115(18) 0.17725(17) 0.01080(18) 0.0502 1.0000 Uani . . . . . .
C16 C 0.09492(17) 0.12796(17) 0.0322(2) 0.0524 1.0000 Uani . . . . . .
C17 C 0.06322(18) 0.11856(15) 0.1047(3) 0.0510 1.0000 Uani . . . . . .
C18 C 0.04731(14) 0.15955(12) 0.1552(2) 0.0392 1.0000 Uani . . . . . .
C19 C 0.14154(10) 0.19470(9) 0.39762(13) 0.0232 1.0000 Uani . . . . . .
C20 C 0.11988(11) 0.14794(10) 0.42777(15) 0.0276 1.0000 Uani . . . . . .
C21 C 0.13334(13) 0.10271(10) 0.38465(17) 0.0320 1.0000 Uani . . . . . .
C22 C 0.16935(12) 0.10594(9) 0.31442(16) 0.0285 1.0000 Uani . . . . . .
C23 C 0.19096(10) 0.15418(8) 0.28696(12) 0.0220 1.0000 Uani . . . . . .
C24 C 0.22786(10) 0.16339(8) 0.21289(12) 0.0218 1.0000 Uani . . . . . .
C25 C 0.25353(12) 0.12358(10) 0.16566(14) 0.0287 1.0000 Uani . . . . . .
C26 C 0.28580(13) 0.13539(10) 0.09473(15) 0.0305 1.0000 Uani . . . . . .
C27 C 0.29197(13) 0.18712(10) 0.07162(14) 0.0307 1.0000 Uani . . . . . .
C28 C 0.26754(12) 0.22676(9) 0.11931(13) 0.0265 1.0000 Uani . . . . . .
C29 C 0.23437(10) 0.21596(8) 0.19129(12) 0.0213 1.0000 Uani . . . . . .
C30 C 0.19768(15) 0.36094(9) 0.16335(15) 0.0313 1.0000 Uani . . . . . .
C31 C 0.22402(19) 0.40468(11) 0.12797(18) 0.0410 1.0000 Uani . . . . . .
C32 C 0.2946(2) 0.41784(11) 0.1499(2) 0.0447 1.0000 Uani . . . . . .
C33 C 0.33590(16) 0.38748(11) 0.20656(18) 0.0381 1.0000 Uani . . . . . .
C34 C 0.30705(12) 0.34370(9) 0.24106(14) 0.0265 1.0000 Uani . . . . . .
C35 C 0.34427(10) 0.30801(9) 0.30109(13) 0.0244 1.0000 Uani . . . . . .
C36 C 0.41448(12) 0.31514(11) 0.33585(16) 0.0319 1.0000 Uani . . . . . .
C37 C 0.44577(11) 0.27893(12) 0.39217(16) 0.0355 1.0000 Uani . . . . . .
C38 C 0.40766(11) 0.23602(11) 0.41365(15) 0.0314 1.0000 Uani . . . . . .
C39 C 0.33753(10) 0.22910(9) 0.37939(13) 0.0255 1.0000 Uani . . . . . .
C40 C 0.30417(9) 0.26524(8) 0.32329(12) 0.0211 1.0000 Uani . . . . . .
P1 P 0.32580(5) 0.0000 0.34064(6) 0.0280 1.0000 Uani S T . . . .
P2 P -0.00700(8) 0.0000 0.25800(17) 0.0806 1.0000 Uani S T . . . .
F1 F 0.37548(18) 0.0000 0.2667(2) 0.0595 1.0000 Uani S T . . . .
F2 F 0.27768(13) 0.0000 0.41539(17) 0.0397 1.0000 Uani S T . . . .
F3 F 0.39582(13) 0.0000 0.40713(19) 0.0426 1.0000 Uani S T . . . .
F4 F 0.25737(14) 0.0000 0.27349(17) 0.0420 1.0000 Uani S T . . . .
F5 F 0.32565(9) 0.06189(5) 0.34172(12) 0.0385 1.0000 Uani . . . . . .
F11 F 0.0712(2) 0.0000 0.2340(6) 0.1392 1.0000 Uani S T . . . .
F12 F -0.0867(2) 0.0000 0.2702(5) 0.1116 1.0000 Uani S T . . . .
F13 F 0.0235(4) 0.0000 0.3526(5) 0.1374 1.0000 Uani S T . . . .
F14 F -0.0356(4) 0.0000 0.1625(5) 0.1388 1.0000 Uani S T . . . .
F15 F -0.00689(15) 0.06148(9) 0.2605(3) 0.0994 1.0000 Uani . . . . . .
H11 H 0.2617 0.3258 0.4414 0.0330 1.0000 Uiso R . . . . .
H21 H 0.2287 0.3935 0.5240 0.0402 1.0000 Uiso R . . . . .
H31 H 0.1163 0.4295 0.4969 0.0431 1.0000 Uiso R . . . . .
H51 H -0.0034 0.4282 0.4102 0.0492 1.0000 Uiso R . . . . .
H61 H -0.0791 0.3892 0.3079 0.0488 1.0000 Uiso R . . . . .
H81 H -0.1046 0.3180 0.2046 0.0458 1.0000 Uiso R . . . . .
H91 H -0.0625 0.2483 0.1342 0.0430 1.0000 Uiso R . . . . .
H141 H 0.1057 0.2523 0.0454 0.0512 1.0000 Uiso R . . . . .
H151 H 0.1329 0.1832 -0.0375 0.0602 1.0000 Uiso R . . . . .
H161 H 0.1051 0.1010 -0.0018 0.0618 1.0000 Uiso R . . . . .
H171 H 0.0523 0.0852 0.1205 0.0619 1.0000 Uiso R . . . . .
H181 H 0.0270 0.1531 0.2024 0.0490 1.0000 Uiso R . . . . .
H191 H 0.1323 0.2252 0.4251 0.0286 1.0000 Uiso R . . . . .
H201 H 0.0972 0.1468 0.4761 0.0345 1.0000 Uiso R . . . . .
H211 H 0.1188 0.0708 0.4022 0.0388 1.0000 Uiso R . . . . .
H221 H 0.1784 0.0761 0.2858 0.0357 1.0000 Uiso R . . . . .
H251 H 0.2489 0.0896 0.1818 0.0363 1.0000 Uiso R . . . . .
H261 H 0.3031 0.1095 0.0627 0.0381 1.0000 Uiso R . . . . .
H271 H 0.3130 0.1948 0.0234 0.0380 1.0000 Uiso R . . . . .
H281 H 0.2736 0.2611 0.1024 0.0333 1.0000 Uiso R . . . . .
H301 H 0.1508 0.3515 0.1489 0.0389 1.0000 Uiso R . . . . .
H311 H 0.1952 0.4238 0.0903 0.0499 1.0000 Uiso R . . . . .
H321 H 0.3145 0.4471 0.1272 0.0552 1.0000 Uiso R . . . . .
H331 H 0.3828 0.3962 0.2228 0.0478 1.0000 Uiso R . . . . .
H361 H 0.4392 0.3443 0.3207 0.0400 1.0000 Uiso R . . . . .
H371 H 0.4924 0.2841 0.4160 0.0431 1.0000 Uiso R . . . . .
H381 H 0.4282 0.2113 0.4512 0.0389 1.0000 Uiso R . . . . .
H391 H 0.3130 0.1999 0.3950 0.0320 1.0000 Uiso R . . . . .
O51 O 0.5000 0.1198(8) 0.0000 0.1323 0.5000 Uani S TU . . . .
O52 O 0.5655(10) 0.0634(11) 0.0025(14) 0.1266 0.2500 Uani . U . . . .
O53 O 0.5871(16) 0.0000 0.220(2) 0.1341 0.2500 Uani S TU . . . .
O61 O 0.3397(15) 0.0000 0.0732(16) 0.1864 0.5000 Uani S TU . . . .
O62 O 0.2407(16) 0.0000 0.0506(16) 0.1878 0.5000 Uani S TU . . . .
O63 O 0.1712(16) 0.0000 0.0669(17) 0.1898 0.5000 Uani S TU . . . .
O64 O 0.073(3) 0.0000 -0.008(3) 0.1803 0.2500 Uani S TU . . . .
O71 O 0.259(3) 0.0000 0.652(3) 0.1817 0.2500 Uani S TU . . . .
O72 O 0.194(3) 0.0000 0.600(3) 0.1818 0.2500 Uani S TU . . . .
O100 O 0.0000 0.0696(6) 0.5000 0.1871 0.5000 Uani S TU . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Ir1 . N2 . 76.49(7) yes
N1 . Ir1 . N3 . 100.27(7) yes
N2 . Ir1 . N3 . 87.07(6) yes
N1 . Ir1 . N4 . 84.46(7) yes
N2 . Ir1 . N4 . 97.29(7) yes
N3 . Ir1 . N4 . 174.23(7) yes
N1 . Ir1 . C29 . 177.51(6) yes
N2 . Ir1 . C29 . 105.99(7) yes
N3 . Ir1 . C29 . 80.14(8) yes
N4 . Ir1 . C29 . 94.99(8) yes
N1 . Ir1 . C40 . 93.26(7) yes
N2 . Ir1 . C40 . 169.71(8) yes
N3 . Ir1 . C40 . 95.89(7) yes
N4 . Ir1 . C40 . 80.47(8) yes
C29 . Ir1 . C40 . 84.25(8) yes
Ir1 . N1 . C1 . 125.64(14) yes
Ir1 . N1 . C11 . 115.14(14) yes
C1 . N1 . C11 . 118.59(19) yes
Ir1 . N2 . C10 . 130.97(15) yes
Ir1 . N2 . C12 . 111.66(13) yes
C10 . N2 . C12 . 117.32(17) yes
Ir1 . N3 . C19 . 124.11(14) yes
Ir1 . N3 . C23 . 116.19(13) yes
C19 . N3 . C23 . 119.62(18) yes
Ir1 . N4 . C30 . 125.02(16) yes
Ir1 . N4 . C34 . 115.44(14) yes
C30 . N4 . C34 . 119.5(2) yes
N1 . C1 . C2 . 122.5(2) yes
N1 . C1 . H11 . 118.7 no
C2 . C1 . H11 . 118.8 no
C1 . C2 . C3 . 119.5(2) yes
C1 . C2 . H21 . 120.1 no
C3 . C2 . H21 . 120.5 no
C2 . C3 . C4 . 119.1(2) yes
C2 . C3 . H31 . 120.6 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . C5 . 122.8(2) yes
C3 . C4 . C11 . 118.3(2) yes
C5 . C4 . C11 . 118.9(2) yes
C4 . C5 . C6 . 120.6(2) yes
C4 . C5 . H51 . 119.4 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C7 . 121.2(2) yes
C5 . C6 . H61 . 120.5 no
C7 . C6 . H61 . 118.3 no
C6 . C7 . C8 . 122.4(2) yes
C6 . C7 . C12 . 120.0(2) yes
C8 . C7 . C12 . 117.6(2) yes
C7 . C8 . C9 . 119.0(2) yes
C7 . C8 . H81 . 119.4 no
C9 . C8 . H81 . 121.6 no
C8 . C9 . C10 . 120.9(2) yes
C8 . C9 . H91 . 119.3 no
C10 . C9 . H91 . 119.9 no
C9 . C10 . N2 . 121.7(2) yes
C9 . C10 . C13 . 116.8(2) yes
N2 . C10 . C13 . 121.47(18) yes
C4 . C11 . N1 . 122.0(2) yes
C4 . C11 . C12 . 120.62(19) yes
N1 . C11 . C12 . 117.31(19) yes
C11 . C12 . C7 . 118.5(2) yes
C11 . C12 . N2 . 118.19(17) yes
C7 . C12 . N2 . 123.3(2) yes
C10 . C13 . C14 . 121.1(3) yes
C10 . C13 . C18 . 119.2(2) yes
C14 . C13 . C18 . 119.5(3) yes
C13 . C14 . C15 . 119.9(3) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . C16 . 120.4(3) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 119.9 no
C15 . C16 . C17 . 120.4(3) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 120.4 no
C16 . C17 . C18 . 120.0(4) yes
C16 . C17 . H171 . 121.4 no
C18 . C17 . H171 . 118.7 no
C13 . C18 . C17 . 119.8(3) yes
C13 . C18 . H181 . 120.7 no
C17 . C18 . H181 . 119.4 no
N3 . C19 . C20 . 122.3(2) yes
N3 . C19 . H191 . 118.1 no
C20 . C19 . H191 . 119.6 no
C19 . C20 . C21 . 118.6(2) yes
C19 . C20 . H201 . 120.3 no
C21 . C20 . H201 . 121.1 no
C20 . C21 . C22 . 119.2(2) yes
C20 . C21 . H211 . 121.2 no
C22 . C21 . H211 . 119.6 no
C21 . C22 . C23 . 120.0(2) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 120.6 no
C22 . C23 . N3 . 120.23(19) yes
C22 . C23 . C24 . 125.8(2) yes
N3 . C23 . C24 . 113.97(18) yes
C23 . C24 . C25 . 123.3(2) yes
C23 . C24 . C29 . 114.77(19) yes
C25 . C24 . C29 . 121.9(2) yes
C24 . C25 . C26 . 119.8(2) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 120.4 no
C25 . C26 . C27 . 119.2(2) yes
C25 . C26 . H261 . 120.9 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C28 . 121.0(2) yes
C26 . C27 . H271 . 118.8 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 121.1(2) yes
C27 . C28 . H281 . 118.5 no
C29 . C28 . H281 . 120.4 no
C24 . C29 . C28 . 117.0(2) yes
C24 . C29 . Ir1 . 114.49(15) yes
C28 . C29 . Ir1 . 128.27(17) yes
N4 . C30 . C31 . 122.5(3) yes
N4 . C30 . H301 . 118.0 no
C31 . C30 . H301 . 119.5 no
C30 . C31 . C32 . 118.5(3) yes
C30 . C31 . H311 . 119.7 no
C32 . C31 . H311 . 121.8 no
C31 . C32 . C33 . 119.5(2) yes
C31 . C32 . H321 . 121.2 no
C33 . C32 . H321 . 119.3 no
C32 . C33 . C34 . 120.1(3) yes
C32 . C33 . H331 . 120.4 no
C34 . C33 . H331 . 119.5 no
C33 . C34 . N4 . 119.9(2) yes
C33 . C34 . C35 . 126.1(2) yes
N4 . C34 . C35 . 113.98(18) yes
C34 . C35 . C36 . 123.5(2) yes
C34 . C35 . C40 . 115.12(17) yes
C36 . C35 . C40 . 121.3(2) yes
C35 . C36 . C37 . 119.5(2) yes
C35 . C36 . H361 . 119.2 no
C37 . C36 . H361 . 121.3 no
C36 . C37 . C38 . 120.0(2) yes
C36 . C37 . H371 . 119.4 no
C38 . C37 . H371 . 120.5 no
C37 . C38 . C39 . 120.4(2) yes
C37 . C38 . H381 . 120.9 no
C39 . C38 . H381 . 118.7 no
C38 . C39 . C40 . 121.0(2) yes
C38 . C39 . H391 . 118.7 no
C40 . C39 . H391 . 120.4 no
C35 . C40 . C39 . 117.70(17) yes
C35 . C40 . Ir1 . 114.74(15) yes
C39 . C40 . Ir1 . 127.42(15) yes
F5 6_555 P1 . F1 . 90.58(7) yes
F5 6_555 P1 . F2 . 89.42(7) yes
F1 . P1 . F2 . 178.95(19) yes
F5 6_555 P1 . F3 . 89.72(7) yes
F1 . P1 . F3 . 88.88(18) yes
F2 . P1 . F3 . 90.07(15) yes
F5 6_555 P1 . F4 . 90.29(7) yes
F1 . P1 . F4 . 90.11(18) yes
F2 . P1 . F4 . 90.94(15) yes
F3 . P1 . F4 . 178.98(16) yes
F5 6_555 P1 . F5 . 178.71(15) yes
F1 . P1 . F5 . 90.58(7) yes
F2 . P1 . F5 . 89.42(7) yes
F3 . P1 . F5 . 89.72(7) yes
F4 . P1 . F5 . 90.29(7) yes
F15 6_555 P2 . F11 . 90.43(14) yes
F15 6_555 P2 . F12 . 89.73(13) yes
F11 . P2 . F12 . 173.2(5) yes
F15 6_555 P2 . F13 . 88.63(18) yes
F11 . P2 . F13 . 88.7(5) yes
F12 . P2 . F13 . 98.1(5) yes
F15 6_555 P2 . F14 . 91.38(18) yes
F11 . P2 . F14 . 89.8(5) yes
F12 . P2 . F14 . 83.4(4) yes
F13 . P2 . F14 . 178.5(5) yes
F15 6_555 P2 . F15 . 177.1(4) yes
F11 . P2 . F15 . 90.43(14) yes
F12 . P2 . F15 . 89.73(13) yes
F13 . P2 . F15 . 88.63(18) yes
F14 . P2 . F15 . 91.38(18) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . N1 . 2.1456(18) yes
Ir1 . N2 . 2.2260(16) yes
Ir1 . N3 . 2.0405(17) yes
Ir1 . N4 . 2.0460(18) yes
Ir1 . C29 . 2.014(2) yes
Ir1 . C40 . 2.0007(17) yes
N1 . C1 . 1.331(3) yes
N1 . C11 . 1.362(2) yes
N2 . C10 . 1.340(3) yes
N2 . C12 . 1.377(3) yes
N3 . C19 . 1.354(3) yes
N3 . C23 . 1.358(3) yes
N4 . C30 . 1.346(3) yes
N4 . C34 . 1.370(3) yes
C1 . C2 . 1.400(3) yes
C1 . H11 . 0.931 no
C2 . C3 . 1.373(4) yes
C2 . H21 . 0.938 no
C3 . C4 . 1.401(4) yes
C3 . H31 . 0.939 no
C4 . C5 . 1.437(3) yes
C4 . C11 . 1.404(3) yes
C5 . C6 . 1.350(4) yes
C5 . H51 . 0.935 no
C6 . C7 . 1.425(4) yes
C6 . H61 . 0.939 no
C7 . C8 . 1.407(4) yes
C7 . C12 . 1.408(3) yes
C8 . C9 . 1.357(4) yes
C8 . H81 . 0.948 no
C9 . C10 . 1.418(3) yes
C9 . H91 . 0.935 no
C10 . C13 . 1.477(4) yes
C11 . C12 . 1.431(3) yes
C13 . C14 . 1.392(4) yes
C13 . C18 . 1.390(4) yes
C14 . C15 . 1.387(5) yes
C14 . H141 . 0.927 no
C15 . C16 . 1.361(6) yes
C15 . H151 . 0.930 no
C16 . C17 . 1.389(6) yes
C16 . H161 . 0.918 no
C17 . C18 . 1.384(5) yes
C17 . H171 . 0.927 no
C18 . H181 . 0.902 no
C19 . C20 . 1.379(3) yes
C19 . H191 . 0.928 no
C20 . C21 . 1.394(4) yes
C20 . H201 . 0.927 no
C21 . C22 . 1.384(4) yes
C21 . H211 . 0.922 no
C22 . C23 . 1.396(3) yes
C22 . H221 . 0.923 no
C23 . C24 . 1.464(3) yes
C24 . C25 . 1.395(3) yes
C24 . C29 . 1.408(3) yes
C25 . C26 . 1.385(3) yes
C25 . H251 . 0.922 no
C26 . C27 . 1.393(4) yes
C26 . H261 . 0.925 no
C27 . C28 . 1.387(3) yes
C27 . H271 . 0.930 no
C28 . C29 . 1.403(3) yes
C28 . H281 . 0.938 no
C30 . C31 . 1.381(4) yes
C30 . H301 . 0.929 no
C31 . C32 . 1.392(5) yes
C31 . H311 . 0.915 no
C32 . C33 . 1.378(5) yes
C32 . H321 . 0.934 no
C33 . C34 . 1.396(3) yes
C33 . H331 . 0.929 no
C34 . C35 . 1.459(3) yes
C35 . C36 . 1.401(3) yes
C35 . C40 . 1.408(3) yes
C36 . C37 . 1.388(4) yes
C36 . H361 . 0.932 no
C37 . C38 . 1.386(4) yes
C37 . H371 . 0.935 no
C38 . C39 . 1.397(3) yes
C38 . H381 . 0.933 no
C39 . C40 . 1.399(3) yes
C39 . H391 . 0.934 no
P1 . F5 6_555 1.5959(14) yes
P1 . F1 . 1.596(3) yes
P1 . F2 . 1.586(2) yes
P1 . F3 . 1.613(3) yes
P1 . F4 . 1.596(3) yes
P1 . F5 . 1.5959(14) yes
P2 . F15 6_555 1.586(2) yes
P2 . F11 . 1.576(6) yes
P2 . F12 . 1.548(5) yes
P2 . F13 . 1.566(8) yes
P2 . F14 . 1.570(8) yes
P2 . F15 . 1.586(2) yes
O62 . O63 . 1.37(3) yes
O71 . O72 . 1.40(7) yes
