#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002104.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_7002104
loop_
_publ_author_name
'Fu, Ching-Feng'
'Chang, Yung-Hung'
'Liu, Yi-Hong'
'Peng, Shei-Ming'
'Elsevier, Cornelis J.'
'Chen, Jwu-Ting'
'Liu, Shiuh-Tzung'
_publ_section_title
;
 Coordination chemistry and catalytic activity of N-heterocyclic
 carbene iridium(i) complexes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6991
_journal_paper_doi               10.1039/b906016b
_journal_year                    2009
_chemical_formula_sum            'C110 H102 Cl2 F12 Ir2 N4 O3 P6'
_chemical_formula_weight         2397.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.458(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7662(3)
_cell_length_b                   19.3288(3)
_cell_length_c                   27.6600(4)
_cell_measurement_reflns_used    17558
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3459
_cell_measurement_theta_min      2.4515
_cell_volume                     10972.3(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.2003
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69291
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    2.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         24038
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                9867
_reflns_number_total             24038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906016b.txt
_cod_data_source_block           ic13193
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7002104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.965550(12) 0.887451(17) 0.266823(9) 0.03477(8) Uani 1 1 d . . .
P1 P 0.94793(8) 0.85817(9) 0.34279(7) 0.0349(5) Uani 1 1 d . . .
P2 P 0.98294(9) 0.90823(10) 0.18992(7) 0.0432(5) Uani 1 1 d . . .
O1 O 1.0120(3) 0.7416(3) 0.2680(2) 0.0757(18) Uani 1 1 d . . .
N1 N 0.8610(3) 0.9974(3) 0.2461(2) 0.0443(15) Uani 1 1 d . . .
N2 N 0.9561(3) 1.0438(3) 0.2852(2) 0.0461(16) Uani 1 1 d . . .
C1 C 0.9955(4) 0.7985(4) 0.2674(3) 0.046(2) Uani 1 1 d . . .
C2 C 0.9260(3) 0.9852(4) 0.2665(2) 0.0365(18) Uani 1 1 d . . .
C3 C 0.8447(3) 1.0672(4) 0.2592(3) 0.061(2) Uani 1 1 d . . .
H3A H 0.8250 1.0656 0.2860 0.073 Uiso 1 1 calc R . .
H3B H 0.8153 1.0906 0.2295 0.073 Uiso 1 1 calc R . .
C4 C 0.9104(3) 1.1020(4) 0.2778(3) 0.068(2) Uani 1 1 d . . .
H4A H 0.9153 1.1343 0.2525 0.082 Uiso 1 1 calc R . .
H4B H 0.9168 1.1264 0.3098 0.082 Uiso 1 1 calc R . .
C5 C 0.8115(3) 0.9446(4) 0.2304(3) 0.047(2) Uani 1 1 d . . .
H5A H 0.7967 0.9339 0.2590 0.057 Uiso 1 1 calc R . .
H5B H 0.8308 0.9029 0.2221 0.057 Uiso 1 1 calc R . .
C6 C 0.7550(4) 0.9641(4) 0.1860(3) 0.059(2) Uani 1 1 d . . .
C7 C 0.6941(5) 0.9486(5) 0.1871(4) 0.112(4) Uani 1 1 d . . .
H7A H 0.6912 0.9270 0.2163 0.134 Uiso 1 1 calc R . .
C8 C 0.6374(6) 0.9626(6) 0.1485(4) 0.125(3) Uani 1 1 d U . .
H8A H 0.5968 0.9568 0.1522 0.150 Uiso 1 1 calc R . .
C9 C 0.6445(6) 0.9862(6) 0.1030(4) 0.113(3) Uani 1 1 d U . .
H9A H 0.6071 0.9895 0.0743 0.136 Uiso 1 1 calc R . .
C10 C 0.7003(6) 1.0040(6) 0.0979(4) 0.118(3) Uani 1 1 d U . .
H10A H 0.7026 1.0228 0.0676 0.141 Uiso 1 1 calc R . .
C11 C 0.7598(5) 0.9924(6) 0.1435(4) 0.105(3) Uani 1 1 d U . .
H11A H 0.8004 1.0049 0.1421 0.127 Uiso 1 1 calc R . .
C12 C 1.0259(3) 1.0547(4) 0.3036(3) 0.053(2) Uani 1 1 d . . .
H12A H 1.0360 1.0946 0.2863 0.064 Uiso 1 1 calc R . .
H12B H 1.0469 1.0147 0.2947 0.064 Uiso 1 1 calc R . .
C13 C 1.0534(3) 1.0660(4) 0.3599(3) 0.047(2) Uani 1 1 d . . .
C14 C 1.0412(4) 1.1257(4) 0.3830(3) 0.064(2) Uani 1 1 d . . .
H14A H 1.0158 1.1607 0.3631 0.076 Uiso 1 1 calc R . .
C15 C 1.0667(5) 1.1334(5) 0.4359(5) 0.092(3) Uani 1 1 d . . .
H15A H 1.0580 1.1739 0.4506 0.110 Uiso 1 1 calc R . .
C16 C 1.1039(5) 1.0839(6) 0.4669(4) 0.095(3) Uani 1 1 d . . .
H16A H 1.1213 1.0912 0.5021 0.114 Uiso 1 1 calc R . .
C17 C 1.1152(5) 1.0252(6) 0.4466(5) 0.096(3) Uani 1 1 d . . .
H17A H 1.1389 0.9900 0.4675 0.115 Uiso 1 1 calc R . .
C18 C 1.0901(4) 1.0165(4) 0.3915(4) 0.067(2) Uani 1 1 d . . .
H18A H 1.0993 0.9758 0.3773 0.080 Uiso 1 1 calc R . .
C19 C 0.9110(3) 0.8959(4) 0.1334(2) 0.0450(19) Uani 1 1 d . . .
C20 C 0.8644(4) 0.8492(4) 0.1346(3) 0.058(2) Uani 1 1 d . . .
H20A H 0.8684 0.8263 0.1651 0.070 Uiso 1 1 calc R . .
C21 C 0.8120(4) 0.8353(5) 0.0918(4) 0.088(3) Uani 1 1 d . . .
H21A H 0.7814 0.8028 0.0937 0.105 Uiso 1 1 calc R . .
C22 C 0.8038(4) 0.8683(6) 0.0463(4) 0.104(4) Uani 1 1 d . . .
H22A H 0.7679 0.8591 0.0174 0.125 Uiso 1 1 calc R . .
C23 C 0.8493(5) 0.9143(6) 0.0447(3) 0.104(4) Uani 1 1 d . . .
H23A H 0.8446 0.9366 0.0139 0.124 Uiso 1 1 calc R . .
C24 C 0.9030(4) 0.9296(5) 0.0873(3) 0.076(3) Uani 1 1 d . . .
H24A H 0.9334 0.9622 0.0850 0.091 Uiso 1 1 calc R . .
C25 C 1.0115(4) 0.9939(4) 0.1817(3) 0.046(2) Uani 1 1 d . . .
C26 C 0.9684(4) 1.0490(5) 0.1729(3) 0.069(3) Uani 1 1 d . . .
H26A H 0.9253 1.0414 0.1705 0.083 Uiso 1 1 calc R . .
C27 C 0.9894(5) 1.1156(6) 0.1676(3) 0.087(3) Uani 1 1 d . . .
H27A H 0.9603 1.1523 0.1620 0.105 Uiso 1 1 calc R . .
C28 C 1.0524(6) 1.1276(6) 0.1704(4) 0.098(4) Uani 1 1 d . . .
H28A H 1.0659 1.1722 0.1665 0.117 Uiso 1 1 calc R . .
C29 C 1.0955(5) 1.0740(6) 0.1791(4) 0.096(3) Uani 1 1 d . . .
H29A H 1.1383 1.0821 0.1810 0.115 Uiso 1 1 calc R . .
C30 C 1.0749(4) 1.0072(5) 0.1850(3) 0.072(3) Uani 1 1 d . . .
H30A H 1.1045 0.9709 0.1912 0.086 Uiso 1 1 calc R . .
C31 C 1.0425(3) 0.8495(4) 0.1799(3) 0.050(2) Uani 1 1 d . . .
C32 C 1.0311(4) 0.8129(5) 0.1348(3) 0.072(3) Uani 1 1 d . . .
H32A H 0.9930 0.8209 0.1075 0.086 Uiso 1 1 calc R . .
C33 C 1.0753(5) 0.7645(5) 0.1296(4) 0.099(4) Uani 1 1 d . . .
H33A H 1.0659 0.7386 0.0996 0.119 Uiso 1 1 calc R . .
C34 C 1.1323(5) 0.7549(5) 0.1681(5) 0.095(3) Uani 1 1 d . . .
H34A H 1.1627 0.7239 0.1637 0.113 Uiso 1 1 calc R . .
C35 C 1.1456(4) 0.7895(5) 0.2126(4) 0.080(3) Uani 1 1 d . . .
H35A H 1.1845 0.7817 0.2392 0.097 Uiso 1 1 calc R . .
C36 C 1.1004(4) 0.8373(4) 0.2183(3) 0.060(2) Uani 1 1 d . . .
H36A H 1.1098 0.8616 0.2490 0.072 Uiso 1 1 calc R . .
C37 C 0.8962(3) 0.9136(3) 0.3658(2) 0.0356(17) Uani 1 1 d . . .
C38 C 0.8357(3) 0.8935(4) 0.3654(2) 0.0512(19) Uani 1 1 d . . .
H38A H 0.8200 0.8497 0.3539 0.061 Uiso 1 1 calc R . .
C39 C 0.7977(4) 0.9395(5) 0.3825(3) 0.071(3) Uani 1 1 d . . .
H39A H 0.7567 0.9258 0.3823 0.086 Uiso 1 1 calc R . .
C40 C 0.8199(5) 1.0040(6) 0.3995(3) 0.081(3) Uani 1 1 d . . .
H40A H 0.7945 1.0338 0.4113 0.097 Uiso 1 1 calc R . .
C41 C 0.8790(5) 1.0241(4) 0.3992(3) 0.073(3) Uani 1 1 d . . .
H41A H 0.8939 1.0685 0.4101 0.088 Uiso 1 1 calc R . .
C42 C 0.9180(4) 0.9794(4) 0.3827(3) 0.060(2) Uani 1 1 d . . .
H42A H 0.9589 0.9937 0.3831 0.072 Uiso 1 1 calc R . .
C43 C 0.9077(3) 0.7737(3) 0.3360(2) 0.0367(17) Uani 1 1 d . . .
C44 C 0.9253(3) 0.7247(4) 0.3751(3) 0.053(2) Uani 1 1 d . . .
H44A H 0.9575 0.7352 0.4061 0.063 Uiso 1 1 calc R . .
C45 C 0.8955(4) 0.6609(4) 0.3684(3) 0.068(2) Uani 1 1 d . . .
H45A H 0.9090 0.6276 0.3941 0.081 Uiso 1 1 calc R . .
C46 C 0.8455(3) 0.6467(4) 0.3235(3) 0.054(2) Uani 1 1 d . . .
H46A H 0.8243 0.6042 0.3191 0.065 Uiso 1 1 calc R . .
C47 C 0.8273(3) 0.6951(4) 0.2855(3) 0.050(2) Uani 1 1 d . . .
H47A H 0.7936 0.6855 0.2552 0.059 Uiso 1 1 calc R . .
C48 C 0.8582(3) 0.7576(4) 0.2916(3) 0.048(2) Uani 1 1 d . . .
H48A H 0.8454 0.7898 0.2651 0.058 Uiso 1 1 calc R . .
C49 C 1.0211(3) 0.8483(3) 0.3985(3) 0.0386(18) Uani 1 1 d . . .
C50 C 1.0801(4) 0.8347(4) 0.3927(3) 0.053(2) Uani 1 1 d . . .
H50A H 1.0833 0.8326 0.3601 0.064 Uiso 1 1 calc R . .
C51 C 1.1360(4) 0.8240(4) 0.4361(3) 0.064(2) Uani 1 1 d . . .
H51A H 1.1758 0.8154 0.4316 0.077 Uiso 1 1 calc R . .
C52 C 1.1329(4) 0.8260(4) 0.4839(3) 0.068(3) Uani 1 1 d . . .
H52A H 1.1700 0.8185 0.5122 0.082 Uiso 1 1 calc R . .
C53 C 1.0752(5) 0.8389(4) 0.4900(3) 0.070(3) Uani 1 1 d . . .
H53A H 1.0728 0.8399 0.5230 0.083 Uiso 1 1 calc R . .
C54 C 1.0191(4) 0.8507(4) 0.4484(3) 0.055(2) Uani 1 1 d . . .
H54A H 0.9800 0.8603 0.4539 0.066 Uiso 1 1 calc R . .
Ir2 Ir 0.452990(11) 0.888040(17) 0.232913(9) 0.03575(8) Uani 1 1 d . . .
P3 P 0.53597(8) 0.91588(9) 0.30812(7) 0.0380(5) Uani 1 1 d . . .
P4 P 0.37192(9) 0.85257(10) 0.15816(7) 0.0404(5) Uani 1 1 d . . .
O2 O 0.4997(3) 0.7411(3) 0.2405(2) 0.0769(19) Uani 1 1 d . . .
N3 N 0.3637(3) 0.9999(3) 0.2478(2) 0.0419(15) Uani 1 1 d . . .
N4 N 0.4224(3) 1.0422(3) 0.2057(2) 0.0443(15) Uani 1 1 d . . .
C55 C 0.4831(3) 0.7966(4) 0.2378(3) 0.048(2) Uani 1 1 d . . .
C56 C 0.4103(3) 0.9857(3) 0.2291(2) 0.0357(18) Uani 1 1 d . . .
C57 C 0.3332(4) 1.0672(4) 0.2312(3) 0.056(2) Uani 1 1 d . . .
H57A H 0.3290 1.0935 0.2599 0.067 Uiso 1 1 calc R . .
H57B H 0.2907 1.0623 0.2052 0.067 Uiso 1 1 calc R . .
C58 C 0.3815(4) 1.1006(4) 0.2097(3) 0.063(2) Uani 1 1 d . . .
H58A H 0.3596 1.1212 0.1764 0.076 Uiso 1 1 calc R . .
H58B H 0.4070 1.1359 0.2327 0.076 Uiso 1 1 calc R . .
C59 C 0.3310(3) 0.9497(4) 0.2694(3) 0.052(2) Uani 1 1 d . . .
H59A H 0.3566 0.9075 0.2765 0.063 Uiso 1 1 calc R . .
H59B H 0.2891 0.9389 0.2441 0.063 Uiso 1 1 calc R . .
C60 C 0.3206(5) 0.9727(4) 0.3173(3) 0.060(2) Uani 1 1 d . . .
C61 C 0.2709(6) 0.9453(5) 0.3299(5) 0.124(4) Uani 1 1 d U . .
H61A H 0.2406 0.9163 0.3073 0.149 Uiso 1 1 calc R . .
C62 C 0.2660(7) 0.9623(6) 0.3799(6) 0.136(4) Uani 1 1 d U . .
H62A H 0.2337 0.9431 0.3909 0.163 Uiso 1 1 calc R . .
C63 C 0.3093(8) 1.0060(7) 0.4089(6) 0.140(4) Uani 1 1 d U . .
H63A H 0.3066 1.0154 0.4411 0.168 Uiso 1 1 calc R . .
C64 C 0.3591(6) 1.0398(6) 0.3962(4) 0.116(4) Uani 1 1 d . . .
H64A H 0.3864 1.0732 0.4165 0.139 Uiso 1 1 calc R . .
C65 C 0.3624(5) 1.0169(6) 0.3491(4) 0.102(4) Uani 1 1 d . . .
H65A H 0.3964 1.0336 0.3391 0.122 Uiso 1 1 calc R . .
C66 C 0.4775(3) 1.0532(4) 0.1866(3) 0.057(2) Uani 1 1 d . . .
H66A H 0.5055 1.0127 0.1948 0.069 Uiso 1 1 calc R . .
H66B H 0.5028 1.0924 0.2044 0.069 Uiso 1 1 calc R . .
C67 C 0.4568(3) 1.0661(4) 0.1294(3) 0.0437(19) Uani 1 1 d . . .
C68 C 0.4317(4) 1.1299(4) 0.1101(3) 0.061(2) Uani 1 1 d . . .
H68A H 0.4277 1.1646 0.1322 0.074 Uiso 1 1 calc R . .
C69 C 0.4127(4) 1.1417(5) 0.0582(4) 0.082(3) Uani 1 1 d . . .
H69A H 0.3958 1.1847 0.0453 0.099 Uiso 1 1 calc R . .
C70 C 0.4182(4) 1.0914(6) 0.0256(3) 0.081(3) Uani 1 1 d . . .
H70A H 0.4050 1.0997 -0.0095 0.098 Uiso 1 1 calc R . .
C71 C 0.4434(5) 1.0285(5) 0.0449(4) 0.079(3) Uani 1 1 d . . .
H71A H 0.4475 0.9938 0.0230 0.094 Uiso 1 1 calc R . .
C72 C 0.4624(4) 1.0168(4) 0.0962(3) 0.058(2) Uani 1 1 d . . .
H72A H 0.4796 0.9739 0.1089 0.069 Uiso 1 1 calc R . .
C73 C 0.3994(3) 0.8418(4) 0.1034(3) 0.0398(18) Uani 1 1 d . . .
C74 C 0.4645(4) 0.8322(4) 0.1106(3) 0.049(2) Uani 1 1 d . . .
H74A H 0.4942 0.8312 0.1437 0.059 Uiso 1 1 calc R . .
C75 C 0.4872(4) 0.8238(4) 0.0691(3) 0.061(2) Uani 1 1 d . . .
H75A H 0.5313 0.8173 0.0747 0.073 Uiso 1 1 calc R . .
C76 C 0.4437(5) 0.8254(4) 0.0205(3) 0.076(3) Uani 1 1 d . . .
H76A H 0.4586 0.8204 -0.0072 0.091 Uiso 1 1 calc R . .
C77 C 0.3777(5) 0.8345(5) 0.0117(3) 0.079(3) Uani 1 1 d . . .
H77A H 0.3482 0.8349 -0.0215 0.095 Uiso 1 1 calc R . .
C78 C 0.3564(4) 0.8430(4) 0.0533(3) 0.061(2) Uani 1 1 d . . .
H78A H 0.3122 0.8497 0.0475 0.074 Uiso 1 1 calc R . .
C79 C 0.3003(3) 0.9069(4) 0.1335(2) 0.0392(18) Uani 1 1 d . . .
C80 C 0.3053(3) 0.9701(4) 0.1119(3) 0.055(2) Uani 1 1 d . . .
H80A H 0.3449 0.9831 0.1087 0.066 Uiso 1 1 calc R . .
C81 C 0.2525(4) 1.0144(5) 0.0948(3) 0.074(3) Uani 1 1 d . . .
H81A H 0.2566 1.0571 0.0807 0.089 Uiso 1 1 calc R . .
C82 C 0.1931(5) 0.9940(5) 0.0991(3) 0.082(3) Uani 1 1 d . . .
H82A H 0.1569 1.0228 0.0875 0.099 Uiso 1 1 calc R . .
C83 C 0.1883(4) 0.9321(6) 0.1204(3) 0.079(3) Uani 1 1 d . . .
H83A H 0.1488 0.9190 0.1235 0.094 Uiso 1 1 calc R . .
C84 C 0.2413(3) 0.8879(5) 0.1375(3) 0.061(2) Uani 1 1 d . . .
H84A H 0.2370 0.8454 0.1518 0.074 Uiso 1 1 calc R . .
C85 C 0.3395(3) 0.7691(4) 0.1681(3) 0.0425(19) Uani 1 1 d . . .
C86 C 0.3264(4) 0.7178(4) 0.1317(3) 0.063(2) Uani 1 1 d . . .
H86A H 0.3336 0.7254 0.1009 0.076 Uiso 1 1 calc R . .
C87 C 0.3018(4) 0.6533(4) 0.1413(4) 0.078(3) Uani 1 1 d . . .
H87A H 0.2921 0.6191 0.1162 0.094 Uiso 1 1 calc R . .
C88 C 0.2924(4) 0.6411(5) 0.1863(4) 0.071(3) Uani 1 1 d . . .
H88A H 0.2775 0.5982 0.1927 0.086 Uiso 1 1 calc R . .
C89 C 0.3050(4) 0.6920(4) 0.2220(3) 0.061(2) Uani 1 1 d . . .
H89A H 0.2972 0.6843 0.2527 0.074 Uiso 1 1 calc R . .
C90 C 0.3291(3) 0.7546(4) 0.2134(3) 0.053(2) Uani 1 1 d . . .
H90A H 0.3386 0.7881 0.2390 0.064 Uiso 1 1 calc R . .
C91 C 0.5125(3) 0.9117(4) 0.3657(3) 0.0410(19) Uani 1 1 d . . .
C92 C 0.4673(4) 0.8633(4) 0.3682(3) 0.058(2) Uani 1 1 d . . .
H92A H 0.4472 0.8348 0.3402 0.069 Uiso 1 1 calc R . .
C93 C 0.4518(4) 0.8573(5) 0.4133(4) 0.085(3) Uani 1 1 d . . .
H93A H 0.4208 0.8253 0.4152 0.102 Uiso 1 1 calc R . .
C94 C 0.4828(5) 0.8989(6) 0.4551(3) 0.094(3) Uani 1 1 d . . .
H94A H 0.4722 0.8947 0.4848 0.113 Uiso 1 1 calc R . .
C95 C 0.5276(5) 0.9448(5) 0.4533(3) 0.081(3) Uani 1 1 d . . .
H95A H 0.5485 0.9720 0.4818 0.097 Uiso 1 1 calc R . .
C96 C 0.5429(4) 0.9519(4) 0.4086(3) 0.055(2) Uani 1 1 d . . .
H96A H 0.5740 0.9842 0.4074 0.066 Uiso 1 1 calc R . .
C97 C 0.5727(4) 1.0013(4) 0.3119(2) 0.045(2) Uani 1 1 d . . .
C98 C 0.5348(4) 1.0592(4) 0.3177(3) 0.059(2) Uani 1 1 d . . .
H98A H 0.4931 1.0532 0.3191 0.071 Uiso 1 1 calc R . .
C99 C 0.5627(4) 1.1253(4) 0.3209(3) 0.065(2) Uani 1 1 d . . .
H99A H 0.5392 1.1639 0.3247 0.078 Uiso 1 1 calc R . .
C100 C 0.6241(5) 1.1335(5) 0.3187(3) 0.082(3) Uani 1 1 d . . .
H10B H 0.6418 1.1776 0.3208 0.098 Uiso 1 1 calc R . .
C101 C 0.6592(4) 1.0788(5) 0.3136(3) 0.077(3) Uani 1 1 d . . .
H10C H 0.7010 1.0856 0.3126 0.093 Uiso 1 1 calc R . .
C102 C 0.6346(3) 1.0124(4) 0.3098(3) 0.054(2) Uani 1 1 d . . .
H10D H 0.6595 0.9752 0.3058 0.065 Uiso 1 1 calc R . .
C103 C 0.6052(3) 0.8560(3) 0.3219(3) 0.0388(18) Uani 1 1 d . . .
C104 C 0.6320(4) 0.8262(5) 0.3688(3) 0.077(3) Uani 1 1 d . . .
H10E H 0.6171 0.8377 0.3956 0.092 Uiso 1 1 calc R . .
C105 C 0.6820(5) 0.7781(5) 0.3762(4) 0.101(3) Uani 1 1 d . . .
H10F H 0.6998 0.7568 0.4080 0.121 Uiso 1 1 calc R . .
C106 C 0.7052(5) 0.7619(5) 0.3375(4) 0.089(3) Uani 1 1 d . . .
H10G H 0.7389 0.7300 0.3430 0.107 Uiso 1 1 calc R . .
C107 C 0.6796(4) 0.7918(5) 0.2920(4) 0.072(3) Uani 1 1 d . . .
H10H H 0.6957 0.7813 0.2657 0.087 Uiso 1 1 calc R . .
C108 C 0.6296(3) 0.8380(4) 0.2837(3) 0.048(2) Uani 1 1 d . . .
H10I H 0.6116 0.8578 0.2514 0.057 Uiso 1 1 calc R . .
P5 P 0.67292(11) 0.73973(12) 0.14152(8) 0.0570(6) Uani 1 1 d . . .
F1 F 0.6876(2) 0.6869(2) 0.18808(17) 0.0953(17) Uani 1 1 d . . .
F2 F 0.6578(2) 0.7928(2) 0.09559(18) 0.0901(16) Uani 1 1 d . . .
F3 F 0.7378(2) 0.7807(2) 0.17216(18) 0.0919(16) Uani 1 1 d . . .
F4 F 0.7126(2) 0.6929(3) 0.11514(19) 0.1055(18) Uani 1 1 d . . .
F5 F 0.6086(2) 0.6986(2) 0.11214(16) 0.0783(14) Uani 1 1 d . . .
F6 F 0.6322(2) 0.7860(3) 0.16771(18) 0.0928(16) Uani 1 1 d . . .
P6 P 0.27584(14) 0.73166(15) 0.36980(12) 0.0839(8) Uani 1 1 d . . .
F7 F 0.2106(4) 0.7663(5) 0.3404(3) 0.196(4) Uani 1 1 d . . .
F8 F 0.3390(4) 0.6990(5) 0.3972(4) 0.237(5) Uani 1 1 d . . .
F9 F 0.2404(4) 0.6938(3) 0.4023(3) 0.158(3) Uani 1 1 d . . .
F10 F 0.2581(4) 0.6727(4) 0.3300(3) 0.185(4) Uani 1 1 d . . .
F11 F 0.3077(4) 0.7719(3) 0.3349(3) 0.162(3) Uani 1 1 d . . .
F12 F 0.2919(3) 0.7920(4) 0.4070(3) 0.161(3) Uani 1 1 d . . .
C109 C 0.6587(6) 0.7173(10) 0.4981(5) 0.2833(6) Uiso 1 1 d D . .
H10J H 0.6564 0.6845 0.5235 0.425 Uiso 0.50 1 d PR A .
H10K H 0.6993 0.7121 0.4920 0.425 Uiso 0.50 1 d PR . .
H10L H 0.6233 0.7091 0.4667 0.425 Uiso 0.50 1 d PR . .
H11B H 0.6652 0.7228 0.5263 0.425 Uiso 0.50 1 d PR . .
H11C H 0.6537 0.7473 0.4699 0.425 Uiso 0.50 1 d PR . .
H11D H 0.7240 0.7281 0.5058 0.425 Uiso 0.50 1 d PR . .
O3 O 0.6694(6) 0.7874(10) 0.5146(5) 0.222(9) Uiso 0.50 1 d PD A 1
H3 H 0.6686 0.8121 0.4903 0.266 Uiso 0.50 1 calc PR A 1
O4 O 0.6661(10) 0.6457(11) 0.4800(8) 0.231(10) Uiso 0.50 1 d PD A 2
H4 H 0.6417 0.6408 0.4504 0.277 Uiso 0.50 1 calc PR A 2
C111 C 0.6705(8) 0.1615(9) 0.4747(6) 0.234(8) Uiso 1 1 d . . .
H21B H 0.6937 0.1921 0.4591 0.281 Uiso 1 1 calc R . .
H21C H 0.6857 0.1714 0.5112 0.281 Uiso 1 1 calc R . .
Cl3 Cl 0.5895(3) 0.1822(3) 0.45079(19) 0.244(2) Uiso 1 1 d . . .
Cl4 Cl 0.6913(2) 0.0826(3) 0.46716(17) 0.2163(19) Uiso 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'
P P 0.1023 0.0942 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C2 176.2(3) . . ?
C1 Ir1 P2 90.2(2) . . ?
C2 Ir1 P2 91.84(18) . . ?
C1 Ir1 P1 86.0(2) . . ?
C2 Ir1 P1 91.88(18) . . ?
P2 Ir1 P1 175.91(7) . . ?
C37 P1 C49 103.5(3) . . ?
C37 P1 C43 103.3(3) . . ?
C49 P1 C43 104.3(3) . . ?
C37 P1 Ir1 118.8(2) . . ?
C49 P1 Ir1 115.4(3) . . ?
C43 P1 Ir1 109.9(2) . . ?
C25 P2 C31 105.1(3) . . ?
C25 P2 C19 104.2(4) . . ?
C31 P2 C19 103.9(3) . . ?
C25 P2 Ir1 116.2(2) . . ?
C31 P2 Ir1 112.1(2) . . ?
C19 P2 Ir1 114.1(2) . . ?
C2 N1 C5 124.9(6) . . ?
C2 N1 C3 111.1(6) . . ?
C5 N1 C3 120.5(6) . . ?
C2 N2 C12 125.8(6) . . ?
C2 N2 C4 112.2(6) . . ?
C12 N2 C4 121.4(6) . . ?
O1 C1 Ir1 177.2(7) . . ?
N2 C2 N1 108.9(6) . . ?
N2 C2 Ir1 128.9(5) . . ?
N1 C2 Ir1 122.2(5) . . ?
N1 C3 C4 102.4(6) . . ?
N2 C4 C3 103.1(6) . . ?
N1 C5 C6 113.7(6) . . ?
C11 C6 C7 118.0(9) . . ?
C11 C6 C5 123.6(9) . . ?
C7 C6 C5 118.2(9) . . ?
C8 C7 C6 124.7(12) . . ?
C7 C8 C9 115.4(12) . . ?
C10 C9 C8 124.5(12) . . ?
C9 C10 C11 116.3(12) . . ?
C6 C11 C10 120.5(11) . . ?
N2 C12 C13 113.6(6) . . ?
C18 C13 C14 116.7(8) . . ?
C18 C13 C12 121.0(8) . . ?
C14 C13 C12 122.2(7) . . ?
C15 C14 C13 120.3(8) . . ?
C16 C15 C14 122.4(9) . . ?
C17 C16 C15 119.3(10) . . ?
C16 C17 C18 119.3(10) . . ?
C13 C18 C17 122.0(8) . . ?
C20 C19 C24 117.6(7) . . ?
C20 C19 P2 119.9(6) . . ?
C24 C19 P2 122.3(6) . . ?
C19 C20 C21 121.4(8) . . ?
C22 C21 C20 121.3(9) . . ?
C23 C22 C21 117.9(8) . . ?
C22 C23 C24 122.4(9) . . ?
C23 C24 C19 119.4(8) . . ?
C30 C25 C26 118.2(8) . . ?
C30 C25 P2 122.8(7) . . ?
C26 C25 P2 119.0(6) . . ?
C25 C26 C27 120.2(9) . . ?
C28 C27 C26 120.7(10) . . ?
C29 C28 C27 120.0(10) . . ?
C28 C29 C30 119.7(10) . . ?
C25 C30 C29 121.3(9) . . ?
C36 C31 C32 117.0(7) . . ?
C36 C31 P2 120.5(6) . . ?
C32 C31 P2 122.5(6) . . ?
C31 C32 C33 121.2(8) . . ?
C34 C33 C32 119.9(9) . . ?
C35 C34 C33 121.0(10) . . ?
C34 C35 C36 119.2(9) . . ?
C31 C36 C35 121.7(8) . . ?
C38 C37 C42 118.9(7) . . ?
C38 C37 P1 122.5(5) . . ?
C42 C37 P1 118.5(6) . . ?
C37 C38 C39 119.6(8) . . ?
C40 C39 C38 121.1(8) . . ?
C41 C40 C39 119.5(9) . . ?
C40 C41 C42 120.7(9) . . ?
C37 C42 C41 120.3(8) . . ?
C48 C43 C44 118.1(7) . . ?
C48 C43 P1 120.1(5) . . ?
C44 C43 P1 121.9(5) . . ?
C45 C44 C43 120.6(7) . . ?
C44 C45 C46 119.6(7) . . ?
C47 C46 C45 119.8(7) . . ?
C46 C47 C48 120.5(7) . . ?
C47 C48 C43 121.3(7) . . ?
C50 C49 C54 117.5(7) . . ?
C50 C49 P1 120.7(6) . . ?
C54 C49 P1 121.8(6) . . ?
C49 C50 C51 120.3(7) . . ?
C52 C51 C50 121.3(8) . . ?
C51 C52 C53 118.9(8) . . ?
C52 C53 C54 121.7(8) . . ?
C53 C54 C49 120.3(8) . . ?
C55 Ir2 C56 173.6(3) . . ?
C55 Ir2 P3 90.3(2) . . ?
C56 Ir2 P3 92.09(17) . . ?
C55 Ir2 P4 86.0(2) . . ?
C56 Ir2 P4 91.60(17) . . ?
P3 Ir2 P4 176.25(7) . . ?
C97 P3 C91 103.5(3) . . ?
C97 P3 C103 104.2(3) . . ?
C91 P3 C103 103.9(3) . . ?
C97 P3 Ir2 117.3(2) . . ?
C91 P3 Ir2 114.3(2) . . ?
C103 P3 Ir2 112.3(2) . . ?
C79 P4 C73 103.5(3) . . ?
C79 P4 C85 104.0(3) . . ?
C73 P4 C85 106.1(3) . . ?
C79 P4 Ir2 117.7(2) . . ?
C73 P4 Ir2 114.3(2) . . ?
C85 P4 Ir2 110.1(2) . . ?
C56 N3 C59 125.1(6) . . ?
C56 N3 C57 113.0(6) . . ?
C59 N3 C57 119.6(6) . . ?
C56 N4 C58 111.6(6) . . ?
C56 N4 C66 127.1(6) . . ?
C58 N4 C66 120.2(6) . . ?
O2 C55 Ir2 178.3(7) . . ?
N3 C56 N4 108.8(6) . . ?
N3 C56 Ir2 123.9(5) . . ?
N4 C56 Ir2 127.2(5) . . ?
N3 C57 C58 101.6(5) . . ?
N4 C58 C57 102.8(6) . . ?
N3 C59 C60 114.3(6) . . ?
C65 C60 C61 120.5(10) . . ?
C65 C60 C59 120.3(9) . . ?
C61 C60 C59 119.1(10) . . ?
C60 C61 C62 118.3(12) . . ?
C63 C62 C61 117.1(13) . . ?
C62 C63 C64 126.9(15) . . ?
C65 C64 C63 111.6(12) . . ?
C60 C65 C64 125.3(11) . . ?
N4 C66 C67 113.8(6) . . ?
C72 C67 C68 118.5(7) . . ?
C72 C67 C66 122.0(7) . . ?
C68 C67 C66 119.5(7) . . ?
C69 C68 C67 119.6(8) . . ?
C70 C69 C68 120.8(8) . . ?
C69 C70 C71 119.3(9) . . ?
C72 C71 C70 120.0(9) . . ?
C67 C72 C71 121.8(8) . . ?
C74 C73 C78 117.6(7) . . ?
C74 C73 P4 120.4(5) . . ?
C78 C73 P4 122.0(5) . . ?
C73 C74 C75 121.6(7) . . ?
C76 C75 C74 119.2(8) . . ?
C75 C76 C77 120.9(8) . . ?
C78 C77 C76 118.9(8) . . ?
C77 C78 C73 121.7(7) . . ?
C84 C79 C80 118.9(7) . . ?
C84 C79 P4 121.5(6) . . ?
C80 C79 P4 119.5(5) . . ?
C79 C80 C81 121.2(8) . . ?
C80 C81 C82 119.0(9) . . ?
C83 C82 C81 119.6(8) . . ?
C82 C83 C84 121.3(8) . . ?
C79 C84 C83 120.0(8) . . ?
C86 C85 C90 117.6(7) . . ?
C86 C85 P4 121.7(6) . . ?
C90 C85 P4 120.7(6) . . ?
C85 C86 C87 119.9(8) . . ?
C88 C87 C86 120.6(8) . . ?
C87 C88 C89 119.4(8) . . ?
C88 C89 C90 120.6(8) . . ?
C89 C90 C85 121.8(7) . . ?
C92 C91 C96 118.8(7) . . ?
C92 C91 P3 119.1(6) . . ?
C96 C91 P3 121.9(6) . . ?
C91 C92 C93 119.2(8) . . ?
C94 C93 C92 120.1(8) . . ?
C95 C94 C93 121.1(9) . . ?
C94 C95 C96 119.5(9) . . ?
C91 C96 C95 121.3(8) . . ?
C102 C97 C98 119.3(7) . . ?
C102 C97 P3 123.5(6) . . ?
C98 C97 P3 117.2(6) . . ?
C99 C98 C97 117.7(8) . . ?
C100 C99 C98 120.7(8) . . ?
C101 C100 C99 120.9(8) . . ?
C100 C101 C102 121.5(8) . . ?
C101 C102 C97 119.9(8) . . ?
C104 C103 C108 118.1(7) . . ?
C104 C103 P3 121.8(6) . . ?
C108 C103 P3 120.0(5) . . ?
C103 C104 C105 119.3(8) . . ?
C106 C105 C104 120.9(9) . . ?
C107 C106 C105 119.7(9) . . ?
C106 C107 C108 120.2(9) . . ?
C107 C108 C103 121.8(7) . . ?
F5 P5 F2 90.1(3) . . ?
F5 P5 F4 90.1(3) . . ?
F2 P5 F4 90.0(3) . . ?
F5 P5 F1 89.9(3) . . ?
F2 P5 F1 179.3(3) . . ?
F4 P5 F1 90.7(3) . . ?
F5 P5 F6 89.1(3) . . ?
F2 P5 F6 90.2(3) . . ?
F4 P5 F6 179.2(3) . . ?
F1 P5 F6 89.1(3) . . ?
F5 P5 F3 178.9(3) . . ?
F2 P5 F3 90.9(3) . . ?
F4 P5 F3 90.3(3) . . ?
F1 P5 F3 89.1(3) . . ?
F6 P5 F3 90.5(3) . . ?
F8 P6 F12 90.9(5) . . ?
F8 P6 F7 178.8(6) . . ?
F12 P6 F7 89.3(5) . . ?
F8 P6 F10 91.1(5) . . ?
F12 P6 F10 177.4(6) . . ?
F7 P6 F10 88.7(5) . . ?
F8 P6 F9 93.4(5) . . ?
F12 P6 F9 91.0(4) . . ?
F7 P6 F9 87.8(4) . . ?
F10 P6 F9 90.6(4) . . ?
F8 P6 F11 90.0(5) . . ?
F12 P6 F11 89.2(4) . . ?
F7 P6 F11 88.8(5) . . ?
F10 P6 F11 89.1(4) . . ?
F9 P6 F11 176.6(5) . . ?
Cl4 C111 Cl3 117.8(10) . . ?
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 C1 1.836(8) . ?
Ir1 C2 2.075(7) . ?
Ir1 P2 2.3164(18) . ?
Ir1 P1 2.3280(18) . ?
P1 C37 1.816(7) . ?
P1 C49 1.820(7) . ?
P1 C43 1.831(7) . ?
P2 C25 1.810(8) . ?
P2 C31 1.813(7) . ?
P2 C19 1.822(6) . ?
O1 C1 1.156(8) . ?
N1 C2 1.359(8) . ?
N1 C5 1.442(8) . ?
N1 C3 1.470(8) . ?
N2 C2 1.324(8) . ?
N2 C12 1.449(8) . ?
N2 C4 1.469(8) . ?
C3 C4 1.507(9) . ?
C5 C6 1.469(9) . ?
C6 C11 1.333(12) . ?
C6 C7 1.368(12) . ?
C7 C8 1.364(11) . ?
C8 C9 1.392(14) . ?
C9 C10 1.316(14) . ?
C10 C11 1.491(12) . ?
C12 C13 1.486(9) . ?
C13 C18 1.361(10) . ?
C13 C14 1.388(10) . ?
C14 C15 1.388(11) . ?
C15 C16 1.359(12) . ?
C16 C17 1.326(12) . ?
C17 C18 1.446(11) . ?
C19 C20 1.366(9) . ?
C19 C24 1.392(9) . ?
C20 C21 1.369(10) . ?
C21 C22 1.368(11) . ?
C22 C23 1.342(12) . ?
C23 C24 1.389(10) . ?
C25 C30 1.375(9) . ?
C25 C26 1.387(10) . ?
C26 C27 1.389(11) . ?
C27 C28 1.366(11) . ?
C28 C29 1.362(12) . ?
C29 C30 1.395(11) . ?
C31 C36 1.372(9) . ?
C31 C32 1.381(9) . ?
C32 C33 1.384(11) . ?
C33 C34 1.351(11) . ?
C34 C35 1.345(11) . ?
C35 C36 1.398(10) . ?
C37 C38 1.368(8) . ?
C37 C42 1.384(9) . ?
C38 C39 1.399(10) . ?
C39 C40 1.363(11) . ?
C40 C41 1.348(11) . ?
C41 C42 1.390(10) . ?
C43 C48 1.374(8) . ?
C43 C44 1.393(9) . ?
C44 C45 1.377(9) . ?
C45 C46 1.380(9) . ?
C46 C47 1.362(9) . ?
C47 C48 1.364(9) . ?
C49 C50 1.371(9) . ?
C49 C54 1.396(9) . ?
C50 C51 1.411(9) . ?
C51 C52 1.345(10) . ?
C52 C53 1.346(10) . ?
C53 C54 1.390(9) . ?
Ir2 C55 1.874(8) . ?
Ir2 C56 2.092(7) . ?
Ir2 P3 2.3187(17) . ?
Ir2 P4 2.3298(18) . ?
P3 C97 1.823(7) . ?
P3 C91 1.828(7) . ?
P3 C103 1.837(7) . ?
P4 C79 1.815(7) . ?
P4 C73 1.816(7) . ?
P4 C85 1.819(7) . ?
O2 C55 1.126(8) . ?
N3 C56 1.312(8) . ?
N3 C59 1.444(8) . ?
N3 C57 1.463(8) . ?
N4 C56 1.340(8) . ?
N4 C58 1.464(8) . ?
N4 C66 1.477(8) . ?
C57 C58 1.513(9) . ?
C59 C60 1.485(10) . ?
C60 C65 1.341(12) . ?
C60 C61 1.351(12) . ?
C61 C62 1.460(14) . ?
C62 C63 1.319(17) . ?
C63 C64 1.408(15) . ?
C64 C65 1.399(12) . ?
C66 C67 1.514(9) . ?
C67 C72 1.356(10) . ?
C67 C68 1.382(9) . ?
C68 C69 1.375(10) . ?
C69 C70 1.359(11) . ?
C70 C71 1.367(11) . ?
C71 C72 1.357(10) . ?
C73 C74 1.377(8) . ?
C73 C78 1.391(9) . ?
C74 C75 1.399(9) . ?
C75 C76 1.362(10) . ?
C76 C77 1.386(10) . ?
C77 C78 1.385(10) . ?
C79 C84 1.375(9) . ?
C79 C80 1.379(9) . ?
C80 C81 1.385(9) . ?
C81 C82 1.395(11) . ?
C82 C83 1.351(11) . ?
C83 C84 1.385(10) . ?
C85 C86 1.374(9) . ?
C85 C90 1.375(9) . ?
C86 C87 1.414(10) . ?
C87 C88 1.348(10) . ?
C88 C89 1.356(10) . ?
C89 C90 1.369(9) . ?
C91 C92 1.378(9) . ?
C91 C96 1.389(9) . ?
C92 C93 1.401(10) . ?
C93 C94 1.385(11) . ?
C94 C95 1.331(11) . ?
C95 C96 1.390(10) . ?
C97 C102 1.383(9) . ?
C97 C98 1.429(10) . ?
C98 C99 1.405(10) . ?
C99 C100 1.367(10) . ?
C100 C101 1.338(11) . ?
C101 C102 1.380(10) . ?
C103 C104 1.360(9) . ?
C103 C108 1.375(8) . ?
C104 C105 1.394(11) . ?
C105 C106 1.364(11) . ?
C106 C107 1.327(11) . ?
C107 C108 1.367(9) . ?
P5 F5 1.579(4) . ?
P5 F2 1.580(5) . ?
P5 F4 1.587(5) . ?
P5 F1 1.590(5) . ?
P5 F6 1.592(5) . ?
P5 F3 1.595(4) . ?
P6 F8 1.473(7) . ?
P6 F12 1.517(6) . ?
P6 F7 1.534(7) . ?
P6 F10 1.541(6) . ?
P6 F9 1.548(6) . ?
P6 F11 1.570(6) . ?
C111 Cl4 1.625(16) . ?
C111 Cl3 1.710(15) . ?
