#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:13:14 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/92/7039252.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_7039252
loop_
_publ_author_name
'Ertl, Cathrin D.'
'Gil-Escrig, Lidón'
'Cerdá, Jesús'
'Pertegás, Antonio'
'Bolink, Henk J.'
'Junquera-Hernández, José M'
'Prescimone, Alessandro'
'Neuburger, Markus'
'Constable, Edwin C.'
'Ortí, Enrique'
'Housecroft, Catherine E.'
_publ_section_title
;
 Regioisomerism in cationic sulfonyl-substituted [Ir(CN)2(NN)](+)
 complexes: its influence on photophysical properties and LEC performance.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11668
_journal_page_last               11681
_journal_paper_doi               10.1039/c6dt01325b
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'C. Ertl'
_chemical_formula_moiety         'C68 H67 F12 Ir2 N8 O13.50 P2 S4'
_chemical_formula_sum            'C68 H67 F12 Ir2 N8 O13.5 P2 S4'
_chemical_formula_weight         2014.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-05-05
_audit_creation_method           CRYSTALS_ver_14.52
_audit_update_record
;
2015-09-02 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.473(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6753(13)
_cell_length_b                   20.9141(13)
_cell_length_c                   18.3265(12)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    123
_cell_measurement_theta_max      68
_cell_measurement_theta_min      3
_cell_volume                     7673.0(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            105992
_diffrn_reflns_theta_full        68.264
_diffrn_reflns_theta_max         68.264
_diffrn_reflns_theta_min         3.266
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.865
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3980
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.30
_refine_diff_density_min         -2.02
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9557
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         13925
_refine_ls_number_restraints     1056
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0030701
_refine_ls_shift/su_mean         0.0000842
_refine_ls_structure_factor_coef Fsqd
_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: 
 5.44 8.13 3.86 1.05 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1143
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1143
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                12732
_reflns_number_total             13988
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0458
_oxford_refine_ls_scale          0.041120(4)
_oxford_reflns_number_all        13926
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'ce140_123ka in P2(1)/c'
_cod_data_source_file            c6dt01325b2.cif
_cod_data_source_block           CE140_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039251--7039253.cif.
;
_cod_original_cell_volume        7673.0(5)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C68 H67 F12 Ir2 N8 O13.50 P2 S4'
_cod_database_code               7039252
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.373390(9) 0.309820(8) 0.260339(10) 0.0182 1.0000 Uani . U
Ir2 Ir 0.830261(9) 0.308530(9) 0.951703(10) 0.0212 1.0000 Uani . U
S1 S 0.12143(7) 0.43019(10) 0.00732(9) 0.0584 1.0000 Uani . U
S2 S 0.45391(6) 0.60843(5) 0.34934(7) 0.0288 1.0000 Uani . U
S3 S 0.89997(7) 0.48719(8) 0.68635(8) 0.0454 1.0000 Uani . U
S4 S 0.66438(6) 0.13727(5) 0.66662(6) 0.0269 1.0000 Uani . U
N2 N 0.46195(18) 0.26966(19) 0.3311(2) 0.0247 1.0000 Uani . U
N9 N 0.3539(2) 0.20950(18) 0.2532(2) 0.0275 1.0000 Uani . U
N14 N 0.40212(19) 0.30360(16) 0.1616(2) 0.0221 1.0000 Uani . U
C21 C 0.2901(2) 0.3422(2) 0.1892(2) 0.0234 1.0000 Uani . U
N29 N 0.33796(18) 0.32615(18) 0.3533(2) 0.0228 1.0000 Uani . U
C32 C 0.3996(2) 0.4019(2) 0.2788(2) 0.0203 1.0000 Uani . U
N46 N 0.89038(19) 0.2307(2) 0.9505(2) 0.0286 1.0000 Uani . U
C53 C 0.7733(2) 0.2612(2) 0.8642(2) 0.0234 1.0000 Uani . U
N62 N 0.88983(19) 0.3495(2) 1.0541(2) 0.0298 1.0000 Uani . U
N67 N 0.79754(19) 0.25866(19) 1.0376(2) 0.0264 1.0000 Uani . U
N73 N 0.76681(17) 0.38455(18) 0.9418(2) 0.0233 1.0000 Uani . U
C80 C 0.8598(2) 0.3595(2) 0.8733(2) 0.0264 1.0000 Uani . U
O1 O 0.7981(3) 0.5166(2) 0.1663(3) 0.0677 1.0000 Uani . .
O2 O 0.2355(3) 0.1462(3) 0.3734(3) 0.0804 1.0000 Uani . .
O3 O 0.1092(3) 0.4905(3) 0.6919(4) 0.0834 1.0000 Uani . .
C9 C 0.8610(5) 0.4483(6) 0.6016(4) 0.1157 1.0000 Uani . U
C13 C 0.0806(5) 0.3668(6) -0.0440(6) 0.1246 1.0000 Uani . U
O27 O 0.1528(3) 0.4700(4) -0.0390(3) 0.1011 1.0000 Uani . U
O28 O 0.0770(2) 0.4628(3) 0.0418(3) 0.0680 1.0000 Uani . U
O38 O 0.4068(2) 0.63419(19) 0.3869(3) 0.0543 1.0000 Uani . U
O39 O 0.4647(2) 0.64312(18) 0.2861(2) 0.0491 1.0000 Uani . U
C40 C 0.5311(3) 0.5997(3) 0.4160(4) 0.0617 1.0000 Uani . U
O59 O 0.70858(19) 0.08571(18) 0.6576(2) 0.0401 1.0000 Uani . U
O60 O 0.63986(18) 0.17845(17) 0.60317(19) 0.0345 1.0000 Uani . U
C61 C 0.5961(2) 0.1036(2) 0.6938(3) 0.0342 1.0000 Uani . U
O86 O 0.8697(3) 0.5478(3) 0.6899(4) 0.0963 1.0000 Uani . U
O87 O 0.9697(2) 0.4871(3) 0.6911(3) 0.0605 1.0000 Uani . U
C1 C 0.9575(3) 0.3978(4) 1.1923(4) 0.0616 1.0000 Uani . U
C3 C 0.5130(3) 0.3037(3) 0.3730(3) 0.0346 1.0000 Uani . U
C4 C 0.5679(3) 0.2747(3) 0.4218(3) 0.0430 1.0000 Uani . U
C5 C 0.5711(3) 0.2091(3) 0.4249(3) 0.0453 1.0000 Uani . U
C6 C 0.5192(3) 0.1738(3) 0.3818(3) 0.0379 1.0000 Uani . U
C7 C 0.4630(3) 0.2049(2) 0.3364(3) 0.0300 1.0000 Uani . U
C8 C 0.4029(3) 0.1721(2) 0.2943(3) 0.0305 1.0000 Uani . U
C10 C 0.2976(3) 0.1826(2) 0.2128(3) 0.0359 1.0000 Uani . U
C11 C 0.2857(3) 0.1173(3) 0.2137(4) 0.0492 1.0000 Uani . U
C12 C 0.3350(4) 0.0795(3) 0.2578(4) 0.0550 1.0000 Uani . U
C85 C 0.3939(3) 0.1060(3) 0.2980(3) 0.0438 1.0000 Uani . .
C15 C 0.4604(2) 0.2788(2) 0.1550(3) 0.0267 1.0000 Uani . U
C16 C 0.4791(3) 0.2793(2) 0.0875(3) 0.0323 1.0000 Uani . U
C17 C 0.4356(3) 0.3066(3) 0.0256(3) 0.0374 1.0000 Uani . U
C18 C 0.3750(3) 0.3303(3) 0.0311(3) 0.0337 1.0000 Uani . U
C19 C 0.3584(2) 0.3276(2) 0.0998(2) 0.0249 1.0000 Uani . U
C20 C 0.2949(2) 0.3490(2) 0.1138(2) 0.0255 1.0000 Uani . U
C22 C 0.2297(2) 0.3615(2) 0.2048(3) 0.0289 1.0000 Uani . U
C23 C 0.1773(2) 0.3864(3) 0.1496(3) 0.0360 1.0000 Uani . U
C24 C 0.1852(3) 0.3928(3) 0.0766(3) 0.0385 1.0000 Uani . U
C25 C 0.2423(2) 0.3739(2) 0.0572(3) 0.0329 1.0000 Uani . U
C30 C 0.3444(2) 0.3868(2) 0.3805(2) 0.0247 1.0000 Uani . U
C31 C 0.3800(2) 0.4302(2) 0.3404(2) 0.0243 1.0000 Uani . U
C33 C 0.4352(2) 0.4405(2) 0.2396(2) 0.0239 1.0000 Uani . U
C34 C 0.4510(2) 0.5033(2) 0.2606(3) 0.0253 1.0000 Uani . U
C35 C 0.4309(2) 0.5292(2) 0.3211(3) 0.0260 1.0000 Uani . U
C36 C 0.3954(2) 0.4932(2) 0.3610(3) 0.0283 1.0000 Uani . U
C41 C 0.3180(3) 0.4038(2) 0.4401(3) 0.0361 1.0000 Uani . U
C42 C 0.2852(3) 0.3585(3) 0.4732(3) 0.0411 1.0000 Uani . U
C43 C 0.2795(3) 0.2970(2) 0.4450(3) 0.0362 1.0000 Uani . U
C44 C 0.3062(2) 0.2821(2) 0.3856(3) 0.0283 1.0000 Uani . U
C47 C 0.9494(3) 0.2198(3) 0.9993(3) 0.0443 1.0000 Uani . U
C48 C 0.9851(3) 0.1637(4) 0.9981(4) 0.0611 1.0000 Uani . U
C49 C 0.9605(3) 0.1191(3) 0.9435(4) 0.0592 1.0000 Uani . U
C50 C 0.8995(3) 0.1292(3) 0.8934(3) 0.0424 1.0000 Uani . U
C51 C 0.8652(2) 0.1857(2) 0.8965(3) 0.0293 1.0000 Uani . U
C52 C 0.7999(2) 0.2024(2) 0.8475(2) 0.0241 1.0000 Uani . U
C54 C 0.7100(2) 0.2792(2) 0.8185(2) 0.0228 1.0000 Uani . U
C55 C 0.6769(2) 0.2413(2) 0.7583(2) 0.0246 1.0000 Uani . U
C56 C 0.7059(2) 0.1841(2) 0.7440(3) 0.0247 1.0000 Uani . U
C57 C 0.7668(2) 0.1640(2) 0.7877(2) 0.0237 1.0000 Uani . U
C63 C 0.9318(2) 0.3987(3) 1.0582(3) 0.0373 1.0000 Uani . U
C64 C 0.9672(3) 0.4241(3) 1.1260(3) 0.0495 1.0000 Uani . U
C65 C 0.8803(3) 0.3231(3) 1.1185(3) 0.0338 1.0000 Uani . U
C66 C 0.8324(2) 0.2705(2) 1.1099(3) 0.0305 1.0000 Uani . U
C68 C 0.7505(2) 0.2126(2) 1.0248(3) 0.0309 1.0000 Uani . U
C69 C 0.7354(3) 0.1779(3) 1.0834(3) 0.0379 1.0000 Uani . U
C70 C 0.7719(3) 0.1887(3) 1.1562(3) 0.0438 1.0000 Uani . U
C71 C 0.8208(3) 0.2352(3) 1.1690(3) 0.0404 1.0000 Uani . U
C72 C 0.9141(3) 0.3476(3) 1.1880(3) 0.0508 1.0000 Uani . U
C74 C 0.7244(2) 0.3933(2) 0.9857(3) 0.0267 1.0000 Uani . U
C75 C 0.6788(2) 0.4426(2) 0.9740(3) 0.0303 1.0000 Uani . U
C76 C 0.6763(2) 0.4833(2) 0.9145(3) 0.0342 1.0000 Uani . U
C77 C 0.7204(2) 0.4758(2) 0.8697(3) 0.0320 1.0000 Uani . U
C78 C 0.7669(2) 0.4269(2) 0.8850(3) 0.0274 1.0000 Uani . U
C79 C 0.8196(2) 0.4136(2) 0.8463(3) 0.0295 1.0000 Uani . U
C81 C 0.9126(2) 0.3469(3) 0.8390(3) 0.0331 1.0000 Uani . U
C82 C 0.9249(2) 0.3859(3) 0.7829(3) 0.0362 1.0000 Uani . U
C83 C 0.8842(3) 0.4384(3) 0.7579(3) 0.0369 1.0000 Uani . U
C84 C 0.8307(2) 0.4528(3) 0.7888(3) 0.0334 1.0000 Uani . U
P10 P 0.92248(17) 0.78065(16) 0.7767(2) 0.0801(9) 0.5000 Uiso G U
P88 P 0.5000 0.5000 0.0000 0.0239 1.0000 Uani S U
P92 P 0.31414(11) 0.54689(7) 0.59016(9) 0.0567 1.0000 Uani . U
F14 F 0.9562(3) 0.7543(3) 0.7110(3) 0.0902(15) 0.5000 Uiso G U
F17 F 0.8888(3) 0.8070(3) 0.8425(3) 0.0955(15) 0.5000 Uiso G U
F18 F 0.9117(3) 0.8504(2) 0.7374(3) 0.0922(15) 0.5000 Uiso G U
F19 F 0.9955(2) 0.8018(3) 0.8277(3) 0.0902(15) 0.5000 Uiso G U
F20 F 0.8494(2) 0.7595(3) 0.7257(3) 0.0892(15) 0.5000 Uiso G U
F33 F 0.9332(3) 0.7109(2) 0.8160(3) 0.0935(15) 0.5000 Uiso G U
F89 F 0.48379(14) 0.50020(14) 0.08124(15) 0.0355 1.0000 Uani . U
F90 F 0.46948(14) 0.57048(13) -0.01555(16) 0.0348 1.0000 Uani . U
F91 F 0.42810(14) 0.47011(14) -0.03664(17) 0.0374 1.0000 Uani . U
F93 F 0.28487(19) 0.54248(15) 0.66201(17) 0.0477 1.0000 Uani . U
F94 F 0.2885(5) 0.4760(2) 0.5691(3) 0.1494 1.0000 Uani . U
F95 F 0.3831(3) 0.5201(3) 0.6384(4) 0.1208 1.0000 Uani . U
F96 F 0.33931(19) 0.61736(16) 0.6105(2) 0.0523 1.0000 Uani . U
F97 F 0.3419(4) 0.5505(2) 0.5166(3) 0.1128 1.0000 Uani . U
F98 F 0.2442(3) 0.5753(3) 0.5443(2) 0.1000 1.0000 Uani . U
O15 O 0.1625(7) 0.3160(6) 0.5504(8) 0.196(5) 1.0000 Uiso . .
O16 O 0.1395(5) 0.4499(5) 0.5611(6) 0.152(3) 1.0000 Uiso . .
O4 O 0.1068(9) 0.3370(9) 0.3938(10) 0.129(5) 0.5000 Uiso . .
H11 H 0.9806 0.4146 1.2398 0.0739 1.0000 Uiso R .
H31 H 0.5118 0.3490 0.3692 0.0416 1.0000 Uiso R .
H41 H 0.6024 0.2999 0.4524 0.0516 1.0000 Uiso R .
H51 H 0.6087 0.1883 0.4565 0.0543 1.0000 Uiso R .
H61 H 0.5213 0.1284 0.3826 0.0454 1.0000 Uiso R .
H101 H 0.2643 0.2092 0.1823 0.0430 1.0000 Uiso R .
H111 H 0.2451 0.0993 0.1850 0.0591 1.0000 Uiso R .
H121 H 0.3281 0.0348 0.2604 0.0661 1.0000 Uiso R .
H131 H 0.1096 0.3442 -0.0676 0.1522 1.0000 Uiso R .
H132 H 0.0431 0.3819 -0.0812 0.1522 1.0000 Uiso R .
H133 H 0.0660 0.3391 -0.0103 0.1522 1.0000 Uiso R .
H151 H 0.4897 0.2603 0.1982 0.0321 1.0000 Uiso R .
H161 H 0.5205 0.2615 0.0840 0.0388 1.0000 Uiso R .
H171 H 0.4477 0.3090 -0.0211 0.0449 1.0000 Uiso R .
H181 H 0.3447 0.3483 -0.0117 0.0404 1.0000 Uiso R .
H221 H 0.2247 0.3573 0.2547 0.0347 1.0000 Uiso R .
H231 H 0.1368 0.3988 0.1612 0.0431 1.0000 Uiso R .
H251 H 0.2461 0.3775 0.0068 0.0396 1.0000 Uiso R .
H331 H 0.4487 0.4232 0.1978 0.0287 1.0000 Uiso R .
H341 H 0.4754 0.5286 0.2337 0.0303 1.0000 Uiso R .
H361 H 0.3817 0.5115 0.4022 0.0340 1.0000 Uiso R .
H401 H 0.5248 0.5767 0.4584 0.0741 1.0000 Uiso R .
H402 H 0.5490 0.6407 0.4317 0.0741 1.0000 Uiso R .
H403 H 0.5612 0.5769 0.3940 0.0741 1.0000 Uiso R .
H91 H 0.8141 0.4474 0.5962 0.1387 1.0000 Uiso R .
H92 H 0.8703 0.4709 0.5604 0.1387 1.0000 Uiso R .
H93 H 0.8774 0.4059 0.6024 0.1387 1.0000 Uiso R .
H611 H 0.6120 0.0762 0.7359 0.0411 1.0000 Uiso R .
H612 H 0.5698 0.1367 0.7072 0.0411 1.0000 Uiso R .
H613 H 0.5697 0.0796 0.6531 0.0411 1.0000 Uiso R .
H411 H 0.3224 0.4465 0.4584 0.0434 1.0000 Uiso R .
H421 H 0.2670 0.3696 0.5143 0.0494 1.0000 Uiso R .
H431 H 0.2574 0.2651 0.4667 0.0433 1.0000 Uiso R .
H441 H 0.3021 0.2397 0.3666 0.0340 1.0000 Uiso R .
H471 H 0.9674 0.2514 1.0359 0.0531 1.0000 Uiso R .
H481 H 1.0260 0.1565 1.0346 0.0733 1.0000 Uiso R .
H491 H 0.9852 0.0813 0.9403 0.0707 1.0000 Uiso R .
H501 H 0.8810 0.0977 0.8568 0.0509 1.0000 Uiso R .
H541 H 0.6899 0.3177 0.8291 0.0273 1.0000 Uiso R .
H551 H 0.6350 0.2543 0.7273 0.0296 1.0000 Uiso R .
H571 H 0.7858 0.1248 0.7772 0.0284 1.0000 Uiso R .
H631 H 0.9375 0.4169 1.0128 0.0447 1.0000 Uiso R .
H641 H 0.9974 0.4585 1.1274 0.0594 1.0000 Uiso R .
H681 H 0.7269 0.2034 0.9744 0.0370 1.0000 Uiso R .
H691 H 0.7004 0.1472 1.0733 0.0455 1.0000 Uiso R .
H701 H 0.7635 0.1646 1.1968 0.0526 1.0000 Uiso R .
H711 H 0.8467 0.2429 1.2188 0.0485 1.0000 Uiso R .
H721 H 0.9072 0.3293 1.2329 0.0610 1.0000 Uiso R .
H741 H 0.7259 0.3645 1.0262 0.0320 1.0000 Uiso R .
H751 H 0.6497 0.4483 1.0063 0.0362 1.0000 Uiso R .
H761 H 0.6441 0.5167 0.9042 0.0410 1.0000 Uiso R .
H771 H 0.7189 0.5040 0.8286 0.0383 1.0000 Uiso R .
H811 H 0.9404 0.3108 0.8549 0.0397 1.0000 Uiso R .
H821 H 0.9612 0.3767 0.7614 0.0435 1.0000 Uiso R .
H841 H 0.8025 0.4883 0.7712 0.0400 1.0000 Uiso R .
H851 H 0.4280 0.0799 0.3278 0.0525 1.0000 Uiso R .
H300 H 0.0906 0.4582 0.7119 0.1000 1.0000 Uiso R .
H301 H 0.1469 0.5032 0.7251 0.1000 1.0000 Uiso R .
H1 H 0.7776 0.4951 0.1242 0.0812 1.0000 Uiso R .
H2 H 0.8411 0.5233 0.1664 0.0812 1.0000 Uiso R .
H150 H 0.1552 0.3582 0.5538 0.2357 1.0000 Uiso R .
H15 H 0.1448 0.3227 0.5009 0.2357 1.0000 Uiso R .
H160 H 0.1296 0.4632 0.6038 0.1819 1.0000 Uiso R .
H16 H 0.1828 0.4575 0.5634 0.1819 1.0000 Uiso R .
H40 H 0.1306 0.3017 0.3900 0.1542 0.5000 Uiso R .
H4 H 0.1374 0.3674 0.3931 0.1542 0.5000 Uiso R .
H20 H 0.2249 0.1052 0.3609 0.0963 1.0000 Uiso R .
H21 H 0.2095 0.1750 0.3431 0.0963 1.0000 Uiso R .
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 0.0181 0.0091 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 0.0311 0.0180 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'
O 0.0492 0.0322 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'
F 0.0727 0.0534 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 0.2955 0.4335 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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -4.7710 6.5667 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Ir1 N9 . 76.72(16) yes
N2 . Ir1 N14 . 96.79(14) yes
N9 . Ir1 N14 . 88.57(14) yes
N2 . Ir1 C21 . 175.99(16) yes
N9 . Ir1 C21 . 100.05(17) yes
N14 . Ir1 C21 . 80.67(16) yes
N2 . Ir1 N29 . 89.47(14) yes
N9 . Ir1 N29 . 96.56(15) yes
N14 . Ir1 N29 . 172.70(14) yes
C21 . Ir1 N29 . 93.28(17) yes
N2 . Ir1 C32 . 96.93(16) yes
N9 . Ir1 C32 . 173.13(16) yes
N14 . Ir1 C32 . 94.85(15) yes
C21 . Ir1 C32 . 86.41(17) yes
N29 . Ir1 C32 . 80.61(16) yes
N46 . Ir2 C53 . 80.52(17) yes
N46 . Ir2 N62 . 96.29(15) yes
C53 . Ir2 N62 . 172.94(17) yes
N46 . Ir2 N67 . 85.69(15) yes
C53 . Ir2 N67 . 96.77(16) yes
N62 . Ir2 N67 . 76.64(15) yes
N46 . Ir2 N73 . 174.38(14) yes
C53 . Ir2 N73 . 94.48(16) yes
N62 . Ir2 N73 . 88.96(15) yes
N67 . Ir2 N73 . 97.51(14) yes
N46 . Ir2 C80 . 96.94(18) yes
C53 . Ir2 C80 . 84.97(17) yes
N62 . Ir2 C80 . 101.72(17) yes
N67 . Ir2 C80 . 177.07(17) yes
N73 . Ir2 C80 . 79.98(17) yes
C13 . S1 O27 . 110.6(6) yes
C13 . S1 O28 . 109.3(5) yes
O27 . S1 O28 . 114.8(4) yes
C13 . S1 C24 . 103.2(4) yes
O27 . S1 C24 . 108.1(3) yes
O28 . S1 C24 . 110.1(3) yes
O38 . S2 O39 . 117.5(3) yes
O38 . S2 C40 . 108.3(3) yes
O39 . S2 C40 . 108.5(3) yes
O38 . S2 C35 . 109.2(2) yes
O39 . S2 C35 . 108.9(2) yes
C40 . S2 C35 . 103.7(3) yes
C9 . S3 O86 . 110.0(6) yes
C9 . S3 O87 . 106.7(5) yes
O86 . S3 O87 . 116.7(4) yes
C9 . S3 C83 . 105.2(3) yes
O86 . S3 C83 . 108.5(3) yes
O87 . S3 C83 . 109.2(3) yes
O59 . S4 O60 . 117.4(2) yes
O59 . S4 C61 . 107.9(2) yes
O60 . S4 C61 . 109.0(2) yes
O59 . S4 C56 . 108.1(2) yes
O60 . S4 C56 . 108.7(2) yes
C61 . S4 C56 . 105.0(2) yes
Ir1 . N2 C3 . 124.8(3) yes
Ir1 . N2 C7 . 115.6(3) yes
C3 . N2 C7 . 119.4(4) yes
Ir1 . N9 C8 . 115.6(3) yes
Ir1 . N9 C10 . 124.9(3) yes
C8 . N9 C10 . 119.5(4) yes
Ir1 . N14 C15 . 124.6(3) yes
Ir1 . N14 C19 . 115.8(3) yes
C15 . N14 C19 . 119.6(4) yes
Ir1 . C21 C20 . 114.2(3) yes
Ir1 . C21 C22 . 128.9(3) yes
C20 . C21 C22 . 116.8(4) yes
Ir1 . N29 C30 . 116.1(3) yes
Ir1 . N29 C44 . 124.5(3) yes
C30 . N29 C44 . 119.4(4) yes
Ir1 . C32 C31 . 114.6(3) yes
Ir1 . C32 C33 . 128.3(3) yes
C31 . C32 C33 . 117.1(4) yes
Ir2 . N46 C47 . 125.5(4) yes
Ir2 . N46 C51 . 115.5(3) yes
C47 . N46 C51 . 118.9(4) yes
Ir2 . C53 C52 . 115.0(3) yes
Ir2 . C53 C54 . 127.9(3) yes
C52 . C53 C54 . 117.1(4) yes
Ir2 . N62 C63 . 125.4(3) yes
Ir2 . N62 C65 . 114.8(3) yes
C63 . N62 C65 . 119.7(4) yes
Ir2 . N67 C66 . 116.1(3) yes
Ir2 . N67 C68 . 124.7(3) yes
C66 . N67 C68 . 118.8(4) yes
Ir2 . N73 C74 . 123.7(3) yes
Ir2 . N73 C78 . 116.7(3) yes
C74 . N73 C78 . 119.6(4) yes
Ir2 . C80 C79 . 114.7(3) yes
Ir2 . C80 C81 . 128.9(4) yes
C79 . C80 C81 . 116.3(4) yes
H1 . O1 H2 . 109.5 no
H20 . O2 H21 . 114.3 no
H300 . O3 H301 . 109.5 no
S3 . C9 H91 . 109.4 no
S3 . C9 H92 . 109.5 no
H91 . C9 H92 . 109.5 no
S3 . C9 H93 . 109.5 no
H91 . C9 H93 . 109.5 no
H92 . C9 H93 . 109.5 no
S1 . C13 H131 . 110.7 no
S1 . C13 H132 . 109.8 no
H131 . C13 H132 . 109.5 no
S1 . C13 H133 . 107.9 no
H131 . C13 H133 . 109.5 no
H132 . C13 H133 . 109.5 no
S2 . C40 H401 . 109.5 no
S2 . C40 H402 . 109.5 no
H401 . C40 H402 . 109.5 no
S2 . C40 H403 . 109.5 no
H401 . C40 H403 . 109.5 no
H402 . C40 H403 . 109.5 no
S4 . C61 H611 . 109.5 no
S4 . C61 H612 . 109.5 no
H611 . C61 H612 . 109.5 no
S4 . C61 H613 . 109.5 no
H611 . C61 H613 . 109.5 no
H612 . C61 H613 . 109.5 no
C64 . C1 C72 . 119.2(5) yes
C64 . C1 H11 . 120.4 no
C72 . C1 H11 . 120.4 no
N2 . C3 C4 . 122.1(5) yes
N2 . C3 H31 . 118.9 no
C4 . C3 H31 . 118.9 no
C3 . C4 C5 . 118.9(6) yes
C3 . C4 H41 . 120.5 no
C5 . C4 H41 . 120.5 no
C4 . C5 C6 . 119.3(5) yes
C4 . C5 H51 . 120.4 no
C6 . C5 H51 . 120.4 no
C5 . C6 C7 . 120.0(5) yes
C5 . C6 H61 . 120.0 no
C7 . C6 H61 . 120.0 no
C6 . C7 N2 . 120.0(5) yes
C6 . C7 C8 . 124.1(5) yes
N2 . C7 C8 . 115.8(4) yes
C7 . C8 N9 . 116.3(4) yes
C7 . C8 C85 . 123.1(5) yes
N9 . C8 C85 . 120.6(5) yes
N9 . C10 C11 . 122.6(5) yes
N9 . C10 H101 . 118.7 no
C11 . C10 H101 . 118.7 no
C10 . C11 C12 . 117.6(6) yes
C10 . C11 H111 . 121.2 no
C12 . C11 H111 . 121.2 no
C11 . C12 C85 . 120.6(5) yes
C11 . C12 H121 . 119.7 no
C85 . C12 H121 . 119.7 no
C8 . C85 C12 . 119.0(6) yes
C8 . C85 H851 . 120.5 no
C12 . C85 H851 . 120.5 no
N14 . C15 C16 . 122.2(4) yes
N14 . C15 H151 . 118.9 no
C16 . C15 H151 . 118.9 no
C15 . C16 C17 . 117.8(5) yes
C15 . C16 H161 . 121.1 no
C17 . C16 H161 . 121.1 no
C16 . C17 C18 . 120.3(5) yes
C16 . C17 H171 . 119.8 no
C18 . C17 H171 . 119.8 no
C17 . C18 C19 . 119.3(5) yes
C17 . C18 H181 . 120.4 no
C19 . C18 H181 . 120.3 no
C18 . C19 N14 . 120.6(4) yes
C18 . C19 C20 . 125.6(4) yes
N14 . C19 C20 . 113.9(4) yes
C19 . C20 C21 . 115.1(4) yes
C19 . C20 C25 . 123.0(4) yes
C21 . C20 C25 . 121.9(4) yes
C21 . C22 C23 . 122.1(4) yes
C21 . C22 H221 . 119.0 no
C23 . C22 H221 . 119.0 no
C22 . C23 C24 . 118.6(5) yes
C22 . C23 H231 . 120.7 no
C24 . C23 H231 . 120.7 no
S1 . C24 C23 . 119.1(4) yes
S1 . C24 C25 . 118.5(4) yes
C23 . C24 C25 . 122.4(5) yes
C20 . C25 C24 . 118.3(5) yes
C20 . C25 H251 . 120.9 no
C24 . C25 H251 . 120.9 no
N29 . C30 C31 . 114.1(4) yes
N29 . C30 C41 . 120.6(4) yes
C31 . C30 C41 . 125.3(4) yes
C30 . C31 C32 . 114.5(4) yes
C30 . C31 C36 . 124.0(4) yes
C32 . C31 C36 . 121.5(4) yes
C32 . C33 C34 . 121.3(4) yes
C32 . C33 H331 . 119.3 no
C34 . C33 H331 . 119.4 no
C33 . C34 C35 . 119.7(4) yes
C33 . C34 H341 . 120.1 no
C35 . C34 H341 . 120.1 no
S2 . C35 C34 . 119.2(3) yes
S2 . C35 C36 . 119.7(4) yes
C34 . C35 C36 . 121.0(4) yes
C31 . C36 C35 . 119.3(4) yes
C31 . C36 H361 . 120.4 no
C35 . C36 H361 . 120.4 no
C30 . C41 C42 . 120.1(5) yes
C30 . C41 H411 . 120.0 no
C42 . C41 H411 . 120.0 no
C41 . C42 C43 . 118.4(5) yes
C41 . C42 H421 . 120.8 no
C43 . C42 H421 . 120.8 no
C42 . C43 C44 . 119.7(5) yes
C42 . C43 H431 . 120.2 no
C44 . C43 H431 . 120.2 no
C43 . C44 N29 . 121.9(4) yes
C43 . C44 H441 . 119.1 no
N29 . C44 H441 . 119.1 no
N46 . C47 C48 . 122.2(5) yes
N46 . C47 H471 . 118.9 no
C48 . C47 H471 . 118.9 no
C47 . C48 C49 . 118.9(5) yes
C47 . C48 H481 . 120.5 no
C49 . C48 H481 . 120.5 no
C48 . C49 C50 . 119.5(6) yes
C48 . C49 H491 . 120.3 no
C50 . C49 H491 . 120.2 no
C49 . C50 C51 . 119.7(5) yes
C49 . C50 H501 . 120.2 no
C51 . C50 H501 . 120.1 no
C50 . C51 N46 . 120.6(4) yes
C50 . C51 C52 . 125.5(4) yes
N46 . C51 C52 . 113.9(4) yes
C51 . C52 C53 . 115.1(4) yes
C51 . C52 C57 . 122.7(4) yes
C53 . C52 C57 . 122.1(4) yes
C53 . C54 C55 . 121.1(4) yes
C53 . C54 H541 . 119.5 no
C55 . C54 H541 . 119.4 no
C54 . C55 C56 . 119.3(4) yes
C54 . C55 H551 . 120.4 no
C56 . C55 H551 . 120.4 no
S4 . C56 C55 . 118.9(3) yes
S4 . C56 C57 . 119.3(3) yes
C55 . C56 C57 . 121.8(4) yes
C52 . C57 C56 . 118.6(4) yes
C52 . C57 H571 . 120.7 no
C56 . C57 H571 . 120.7 no
N62 . C63 C64 . 122.6(5) yes
N62 . C63 H631 . 118.7 no
C64 . C63 H631 . 118.7 no
C1 . C64 C63 . 118.2(6) yes
C1 . C64 H641 . 120.9 no
C63 . C64 H641 . 120.9 no
N62 . C65 C66 . 116.9(4) yes
N62 . C65 C72 . 119.9(5) yes
C66 . C65 C72 . 123.2(5) yes
C65 . C66 N67 . 114.9(4) yes
C65 . C66 C71 . 124.3(5) yes
N67 . C66 C71 . 120.8(5) yes
N67 . C68 C69 . 121.9(5) yes
N67 . C68 H681 . 119.1 no
C69 . C68 H681 . 119.1 no
C68 . C69 C70 . 119.1(5) yes
C68 . C69 H691 . 120.4 no
C70 . C69 H691 . 120.5 no
C69 . C70 C71 . 118.8(5) yes
C69 . C70 H701 . 120.6 no
C71 . C70 H701 . 120.6 no
C66 . C71 C70 . 120.5(5) yes
C66 . C71 H711 . 119.8 no
C70 . C71 H711 . 119.8 no
C65 . C72 C1 . 120.4(6) yes
C65 . C72 H721 . 119.8 no
C1 . C72 H721 . 119.8 no
N73 . C74 C75 . 122.2(4) yes
N73 . C74 H741 . 118.9 no
C75 . C74 H741 . 118.9 no
C74 . C75 C76 . 118.4(4) yes
C74 . C75 H751 . 120.8 no
C76 . C75 H751 . 120.8 no
C75 . C76 C77 . 120.1(5) yes
C75 . C76 H761 . 120.0 no
C77 . C76 H761 . 119.9 no
C76 . C77 C78 . 119.5(5) yes
C76 . C77 H771 . 120.3 no
C78 . C77 H771 . 120.3 no
C77 . C78 N73 . 120.0(4) yes
C77 . C78 C79 . 127.2(4) yes
N73 . C78 C79 . 112.7(4) yes
C78 . C79 C80 . 115.1(4) yes
C78 . C79 C84 . 122.2(5) yes
C80 . C79 C84 . 122.6(4) yes
C80 . C81 C82 . 121.7(5) yes
C80 . C81 H811 . 119.1 no
C82 . C81 H811 . 119.1 no
C81 . C82 C83 . 120.2(5) yes
C81 . C82 H821 . 119.9 no
C83 . C82 H821 . 119.9 no
S3 . C83 C82 . 119.8(4) yes
S3 . C83 C84 . 119.4(4) yes
C82 . C83 C84 . 120.8(5) yes
C79 . C84 C83 . 118.3(5) yes
C79 . C84 H841 . 120.8 no
C83 . C84 H841 . 120.9 no
F14 . P10 F17 . 179.993 yes
F14 . P10 F18 . 90.713(6) yes
F17 . P10 F18 . 89.287(6) yes
F14 . P10 F19 . 90.553(3) yes
F17 . P10 F19 . 89.447(3) yes
F18 . P10 F19 . 90.898(6) yes
F14 . P10 F20 . 89.447(3) yes
F17 . P10 F20 . 90.553(3) yes
F18 . P10 F20 . 89.100(6) yes
F19 . P10 F20 . 179.993 yes
F14 . P10 F33 . 89.286(6) yes
F17 . P10 F33 . 90.714(6) yes
F18 . P10 F33 . 179.993 yes
F19 . P10 F33 . 89.101 yes
F20 . P10 F33 . 90.900 yes
F89 2_665 P88 F90 2_665 89.90(14) yes
F89 2_665 P88 F91 2_665 90.16(15) yes
F90 2_665 P88 F91 2_665 90.08(15) yes
F89 2_665 P88 F89 . 179.993 yes
F90 2_665 P88 F89 . 90.10(14) yes
F91 2_665 P88 F89 . 89.84(15) yes
F89 2_665 P88 F90 . 90.10(14) yes
F90 2_665 P88 F90 . 179.993 yes
F91 2_665 P88 F90 . 89.92(15) yes
F89 . P88 F90 . 89.90(14) yes
F89 2_665 P88 F91 . 89.84(15) yes
F90 2_665 P88 F91 . 89.92(15) yes
F91 2_665 P88 F91 . 179.993 yes
F89 . P88 F91 . 90.16(15) yes
F90 . P88 F91 . 90.08(15) yes
F93 . P92 F94 . 88.5(2) yes
F93 . P92 F95 . 89.6(2) yes
F94 . P92 F95 . 90.3(4) yes
F93 . P92 F96 . 91.70(19) yes
F94 . P92 F96 . 179.6(3) yes
F95 . P92 F96 . 90.0(3) yes
F93 . P92 F97 . 178.6(3) yes
F94 . P92 F97 . 90.5(2) yes
F95 . P92 F97 . 91.4(3) yes
F96 . P92 F97 . 89.3(2) yes
F93 . P92 F98 . 88.6(2) yes
F94 . P92 F98 . 91.0(4) yes
F95 . P92 F98 . 177.8(3) yes
F96 . P92 F98 . 88.7(3) yes
F97 . P92 F98 . 90.4(3) yes
H150 . O15 H15 . 83.4 no
H160 . O16 H16 . 110.0 no
H40 . O4 H4 . 100.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 N2 . 2.134(4) yes
Ir1 N9 . 2.134(4) yes
Ir1 N14 . 2.045(4) yes
Ir1 C21 . 2.000(4) yes
Ir1 N29 . 2.045(4) yes
Ir1 C32 . 2.006(4) yes
Ir2 N46 . 2.052(4) yes
Ir2 C53 . 1.999(4) yes
Ir2 N62 . 2.149(4) yes
Ir2 N67 . 2.135(4) yes
Ir2 N73 . 2.040(4) yes
Ir2 C80 . 2.003(5) yes
S1 C13 . 1.719(10) yes
S1 O27 . 1.454(6) yes
S1 O28 . 1.415(5) yes
S1 C24 . 1.768(5) yes
S2 O38 . 1.431(4) yes
S2 O39 . 1.431(4) yes
S2 C40 . 1.761(6) yes
S2 C35 . 1.766(5) yes
S3 C9 . 1.760(7) yes
S3 O86 . 1.422(6) yes
S3 O87 . 1.423(5) yes
S3 C83 . 1.755(5) yes
S4 O59 . 1.449(4) yes
S4 O60 . 1.434(4) yes
S4 C61 . 1.757(5) yes
S4 C56 . 1.761(4) yes
N2 C3 . 1.344(7) yes
N2 C7 . 1.357(6) yes
N9 C8 . 1.351(6) yes
N9 C10 . 1.339(7) yes
N14 C15 . 1.344(6) yes
N14 C19 . 1.357(6) yes
C21 C20 . 1.418(6) yes
C21 C22 . 1.408(6) yes
N29 C30 . 1.356(6) yes
N29 C44 . 1.350(6) yes
C32 C31 . 1.420(6) yes
C32 C33 . 1.406(6) yes
N46 C47 . 1.339(6) yes
N46 C51 . 1.370(6) yes
C53 C52 . 1.410(6) yes
C53 C54 . 1.416(6) yes
N62 C63 . 1.334(7) yes
N62 C65 . 1.360(7) yes
N67 C66 . 1.363(6) yes
N67 C68 . 1.348(6) yes
N73 C74 . 1.342(6) yes
N73 C78 . 1.369(6) yes
C80 C79 . 1.416(7) yes
C80 C81 . 1.416(7) yes
O1 H1 . 0.900 no
O1 H2 . 0.900 no
O2 H20 . 0.900 no
O2 H21 . 0.900 no
O3 H300 . 0.900 no
O3 H301 . 0.900 no
C9 H91 . 0.950 no
C9 H92 . 0.950 no
C9 H93 . 0.950 no
C13 H131 . 0.950 no
C13 H132 . 0.950 no
C13 H133 . 0.950 no
C40 H401 . 0.950 no
C40 H402 . 0.950 no
C40 H403 . 0.950 no
C61 H611 . 0.950 no
C61 H612 . 0.950 no
C61 H613 . 0.950 no
C1 C64 . 1.392(10) yes
C1 C72 . 1.372(10) yes
C1 H11 . 0.950 no
C3 C4 . 1.396(7) yes
C3 H31 . 0.950 no
C4 C5 . 1.375(9) yes
C4 H41 . 0.950 no
C5 C6 . 1.378(9) yes
C5 H51 . 0.950 no
C6 C7 . 1.408(7) yes
C6 H61 . 0.950 no
C7 C8 . 1.460(8) yes
C8 C85 . 1.398(7) yes
C10 C11 . 1.388(7) yes
C10 H101 . 0.950 no
C11 C12 . 1.381(10) yes
C11 H111 . 0.950 no
C12 C85 . 1.373(9) yes
C12 H121 . 0.950 no
C85 H851 . 0.950 no
C15 C16 . 1.386(7) yes
C15 H151 . 0.950 no
C16 C17 . 1.384(8) yes
C16 H161 . 0.950 no
C17 C18 . 1.376(8) yes
C17 H171 . 0.950 no
C18 C19 . 1.386(6) yes
C18 H181 . 0.950 no
C19 C20 . 1.468(6) yes
C20 C25 . 1.402(6) yes
C22 C23 . 1.386(7) yes
C22 H221 . 0.950 no
C23 C24 . 1.394(8) yes
C23 H231 . 0.950 no
C24 C25 . 1.374(7) yes
C25 H251 . 0.950 no
C30 C31 . 1.476(6) yes
C30 C41 . 1.383(6) yes
C31 C36 . 1.385(6) yes
C33 C34 . 1.384(6) yes
C33 H331 . 0.950 no
C34 C35 . 1.387(7) yes
C34 H341 . 0.950 no
C35 C36 . 1.381(7) yes
C36 H361 . 0.950 no
C41 C42 . 1.391(7) yes
C41 H411 . 0.950 no
C42 C43 . 1.379(7) yes
C42 H421 . 0.950 no
C43 C44 . 1.374(7) yes
C43 H431 . 0.950 no
C44 H441 . 0.950 no
C47 C48 . 1.388(9) yes
C47 H471 . 0.950 no
C48 C49 . 1.370(9) yes
C48 H481 . 0.950 no
C49 C50 . 1.379(8) yes
C49 H491 . 0.950 no
C50 C51 . 1.386(7) yes
C50 H501 . 0.950 no
C51 C52 . 1.465(6) yes
C52 C57 . 1.393(6) yes
C54 C55 . 1.390(6) yes
C54 H541 . 0.950 no
C55 C56 . 1.392(6) yes
C55 H551 . 0.950 no
C56 C57 . 1.377(6) yes
C57 H571 . 0.950 no
C63 C64 . 1.381(7) yes
C63 H631 . 0.950 no
C64 H641 . 0.950 no
C65 C66 . 1.463(8) yes
C65 C72 . 1.389(7) yes
C66 C71 . 1.381(7) yes
C68 C69 . 1.395(7) yes
C68 H681 . 0.950 no
C69 C70 . 1.377(9) yes
C69 H691 . 0.950 no
C70 C71 . 1.379(9) yes
C70 H701 . 0.950 no
C71 H711 . 0.950 no
C72 H721 . 0.950 no
C74 C75 . 1.377(7) yes
C74 H741 . 0.950 no
C75 C76 . 1.375(7) yes
C75 H751 . 0.950 no
C76 C77 . 1.382(7) yes
C76 H761 . 0.950 no
C77 C78 . 1.382(7) yes
C77 H771 . 0.950 no
C78 C79 . 1.468(7) yes
C79 C84 . 1.399(7) yes
C81 C82 . 1.383(7) yes
C81 H811 . 0.950 no
C82 C83 . 1.389(8) yes
C82 H821 . 0.950 no
C83 C84 . 1.397(7) yes
C84 H841 . 0.950 no
P10 F14 . 1.63115(7) yes
P10 F17 . 1.63114(7) yes
P10 F18 . 1.61733(8) yes
P10 F19 . 1.62589(8) yes
P10 F20 . 1.62587(8) yes
P10 F33 . 1.61733(8) yes
P88 F89 2_665 1.606(3) yes
P88 F90 2_665 1.601(3) yes
P88 F91 2_665 1.598(3) yes
P88 F89 . 1.606(3) yes
P88 F90 . 1.601(3) yes
P88 F91 . 1.598(3) yes
P92 F93 . 1.583(3) yes
P92 F94 . 1.590(4) yes
P92 F95 . 1.581(6) yes
P92 F96 . 1.576(4) yes
P92 F97 . 1.594(4) yes
P92 F98 . 1.595(6) yes
O15 H150 . 0.900 no
O15 H15 . 0.900 no
O16 H160 . 0.900 no
O16 H16 . 0.900 no
O4 H40 . 0.900 no
O4 H4 . 0.900 no
