#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/35/4083501.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_4083501
loop_
_publ_author_name
'Han, Ying-Feng'
'Lin, Yue-Jian'
'Jia, Wei-Guo'
'Jin, Guo-Xin'
_publ_section_title
;
 Synthesis, Characterization, and Electrochemical Properties of Molecular
 Rectangles of Half-Sandwich Iridium Complexes Containing Bridging
 Chloranilate Ligands†
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4088
_journal_paper_doi               10.1021/om800426e
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C73.5 H86 Cl4 F12 Ir4 N4 O22.5 S4'
_chemical_formula_weight         2652.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.38(2)
_cell_length_b                   29.82(3)
_cell_length_c                   32.30(3)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.065
_cell_measurement_theta_min      1.502
_cell_volume                     20593(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1106
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48486
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        5.50
_exptl_absorpt_coefficient_mu    5.424
_exptl_absorpt_correction_T_max  0.6708
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10264
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.349
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1134
_refine_ls_number_reflns         16854
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                8565
_reflns_number_total             16854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800426e-file001.cif
_cod_data_source_block           compound_5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        20587(32)
_cod_original_sg_symbol_H-M      Pccn
_cod_original_formula_sum        'C73.50 H86 Cl4 F12 Ir4 N4 O22.50 S4'
_cod_database_code               4083501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Ir1 Ir 0.48242(3) 0.269952(19) 0.45537(2) 0.03969(18) Uani 1 1 d .
Ir2 Ir 0.25038(3) 0.481052(18) 0.44799(2) 0.03875(18) Uani 1 1 d .
Ir3 Ir 0.53108(3) 0.289543(18) 0.244257(19) 0.03565(17) Uani 1 1 d .
Ir4 Ir 0.26995(3) 0.482764(18) 0.232807(19) 0.03271(16) Uani 1 1 d .
N1 N 0.4900(5) 0.2827(4) 0.3919(4) 0.042(3) Uani 1 1 d .
N2 N 0.5085(6) 0.2899(3) 0.3064(4) 0.032(3) Uani 1 1 d .
N3 N 0.2641(6) 0.4773(4) 0.3846(4) 0.041(3) Uani 1 1 d .
N4 N 0.2699(6) 0.4779(4) 0.2970(4) 0.040(3) Uani 1 1 d .
O1 O 0.4823(4) 0.3409(3) 0.4610(3) 0.034(2) Uani 1 1 d .
O2 O 0.3867(5) 0.2865(3) 0.4487(3) 0.040(3) Uani 1 1 d .
O3 O 0.2494(4) 0.4094(3) 0.4456(3) 0.037(2) Uani 1 1 d .
O4 O 0.3457(4) 0.4645(3) 0.4538(3) 0.043(3) Uani 1 1 d .
O5 O 0.5205(4) 0.3607(3) 0.2488(3) 0.028(2) Uani 1 1 d .
O6 O 0.4337(5) 0.2992(3) 0.2369(3) 0.037(3) Uani 1 1 d .
O7 O 0.2788(4) 0.4113(3) 0.2336(3) 0.026(2) Uani 1 1 d .
O8 O 0.3672(4) 0.4733(3) 0.2411(3) 0.033(2) Uani 1 1 d .
O9 O 0.4236(6) 0.1229(3) 0.5819(3) 0.068(4) Uani 1 1 d .
O10 O 0.3634(4) 0.0922(4) 0.6398(4) 0.066(4) Uani 1 1 d .
O11 O 0.4543(5) 0.1386(3) 0.6543(3) 0.055(3) Uani 1 1 d .
O12 O 0.9640(6) 0.6611(4) 0.6668(4) 0.084(4) Uani 1 1 d .
O13 O 0.8917(7) 0.6149(5) 0.6279(5) 0.110(6) Uani 1 1 d .
O14 O 0.8840(7) 0.6196(4) 0.7020(5) 0.114(6) Uani 1 1 d .
O15 O 0.2556(6) 0.9024(4) 0.1063(4) 0.084(4) Uani 1 1 d .
O16 O 0.3306(6) 0.8772(4) 0.1575(4) 0.069(4) Uani 1 1 d .
O17 O 0.3523(5) 0.8651(3) 0.0843(4) 0.066(4) Uani 1 1 d .
O18 O 0.8925(8) 0.3599(10) 0.1396(7) 0.39(3) Uani 1 1 d D
O19 O 0.8400(12) 0.3380(7) 0.1973(4) 0.245(15) Uani 1 1 d D
O20 O 0.7831(11) 0.3891(6) 0.1578(8) 0.44(4) Uani 1 1 d D
S1 S 0.42270(19) 0.10973(13) 0.62508(14) 0.0455(11) Uani 1 1 d .
S2 S 0.9218(3) 0.62399(14) 0.6667(2) 0.0728(17) Uani 1 1 d .
S3 S 0.3066(2) 0.87245(13) 0.11679(17) 0.0542(13) Uani 1 1 d .
S4 S 0.8311(4) 0.3564(3) 0.1579(2) 0.134(3) Uani 1 1 d D
Cl1 Cl 0.24956(18) 0.30951(12) 0.44059(14) 0.0517(12) Uani 1 1 d .
Cl2 Cl 0.4813(2) 0.44115(13) 0.46866(15) 0.0616(13) Uani 1 1 d .
Cl3 Cl 0.29469(19) 0.31182(12) 0.22711(16) 0.0633(14) Uani 1 1 d .
Cl4 Cl 0.50468(17) 0.46020(12) 0.25489(13) 0.0468(10) Uani 1 1 d .
F1 F 0.4723(5) 0.0381(3) 0.6593(3) 0.081(3) Uani 1 1 d .
F2 F 0.4551(4) 0.0306(3) 0.5949(3) 0.064(3) Uani 1 1 d .
F3 F 0.5321(4) 0.0693(3) 0.6168(3) 0.075(3) Uani 1 1 d .
F4 F 0.9393(7) 0.5385(4) 0.6714(4) 0.130(6) Uani 1 1 d .
F5 F 1.0081(8) 0.5777(6) 0.7028(6) 0.165(7) Uani 1 1 d .
F6 F 1.0094(8) 0.5739(5) 0.6366(5) 0.148(6) Uani 1 1 d .
F7 F 0.2420(4) 0.8061(3) 0.0832(3) 0.072(3) Uani 1 1 d .
F8 F 0.3082(5) 0.7861(3) 0.1318(3) 0.068(3) Uani 1 1 d .
F9 F 0.2215(5) 0.8184(4) 0.1474(3) 0.089(4) Uani 1 1 d .
F10 F 0.8417(8) 0.2776(5) 0.1255(5) 0.171(8) Uani 1 1 d D
F11 F 0.7956(13) 0.3195(6) 0.0888(7) 0.33(2) Uani 1 1 d D
F12 F 0.7555(12) 0.2931(8) 0.1450(12) 0.44(3) Uani 1 1 d D
C1 C 0.4287(7) 0.3594(4) 0.4570(4) 0.033(4) Uani 1 1 d .
C2 C 0.3732(7) 0.3282(4) 0.4504(5) 0.038(4) Uani 1 1 d .
C3 C 0.3122(7) 0.3450(5) 0.4472(5) 0.040(4) Uani 1 1 d .
C4 C 0.3021(7) 0.3910(5) 0.4491(4) 0.036(4) Uani 1 1 d .
C5 C 0.3587(7) 0.4238(5) 0.4536(4) 0.033(4) Uani 1 1 d .
C6 C 0.4173(7) 0.4059(4) 0.4593(4) 0.031(4) Uani 1 1 d .
C7 C 0.4643(6) 0.3751(4) 0.2444(4) 0.025(3) Uani 1 1 d U
C8 C 0.4143(7) 0.3394(4) 0.2382(4) 0.028(3) Uani 1 1 d .
C9 C 0.3510(6) 0.3514(4) 0.2344(5) 0.033(4) Uani 1 1 d .
C10 C 0.3349(7) 0.3972(4) 0.2360(4) 0.032(4) Uani 1 1 d .
C11 C 0.3867(6) 0.4322(4) 0.2409(4) 0.024(3) Uani 1 1 d .
C12 C 0.4493(5) 0.4197(4) 0.2464(4) 0.022(3) Uani 1 1 d .
C13 C 0.4565(8) 0.2593(5) 0.3658(5) 0.043(4) Uani 1 1 d .
H13 H 0.4259 0.2390 0.3760 0.051 Uiso 1 1 calc R
C14 C 0.4651(7) 0.2639(4) 0.3231(5) 0.033(4) Uani 1 1 d .
H14 H 0.4384 0.2474 0.3052 0.040 Uiso 1 1 calc R
C15 C 0.5436(6) 0.3144(4) 0.3335(4) 0.031(4) Uani 1 1 d .
H15 H 0.5758 0.3335 0.3235 0.038 Uiso 1 1 calc R
C16 C 0.5318(6) 0.3111(4) 0.3773(4) 0.025(3) Uani 1 1 d .
H16 H 0.5544 0.3298 0.3959 0.030 Uiso 1 1 calc R
C17 C 0.2260(7) 0.4517(5) 0.3602(5) 0.040(4) Uani 1 1 d .
H17 H 0.1950 0.4342 0.3738 0.048 Uiso 1 1 calc R
C18 C 0.2289(6) 0.4490(4) 0.3184(6) 0.039(4) Uani 1 1 d .
H18 H 0.2037 0.4280 0.3038 0.047 Uiso 1 1 calc R
C19 C 0.3075(6) 0.5038(5) 0.3218(5) 0.039(4) Uani 1 1 d .
H19 H 0.3378 0.5226 0.3092 0.046 Uiso 1 1 calc R
C20 C 0.3031(7) 0.5034(4) 0.3627(5) 0.031(4) Uani 1 1 d .
H20 H 0.3295 0.5232 0.3778 0.037 Uiso 1 1 calc R
C21 C 0.4788(9) 0.2305(6) 0.5095(5) 0.063(5) Uani 1 1 d U
C22 C 0.4808(8) 0.2011(4) 0.4727(6) 0.048(4) Uani 1 1 d U
C23 C 0.5409(8) 0.2105(6) 0.4536(5) 0.052(5) Uani 1 1 d .
C24 C 0.5710(8) 0.2446(5) 0.4790(6) 0.047(5) Uani 1 1 d .
C25 C 0.5324(7) 0.2557(5) 0.5100(5) 0.037(4) Uani 1 1 d .
C26 C 0.4216(9) 0.2311(8) 0.5408(6) 0.110(9) Uani 1 1 d .
H26A H 0.4286 0.2088 0.5626 0.165 Uiso 1 1 calc R
H26B H 0.3830 0.2238 0.5259 0.165 Uiso 1 1 calc R
H26C H 0.4179 0.2609 0.5532 0.165 Uiso 1 1 calc R
C27 C 0.4328(10) 0.1664(6) 0.4602(7) 0.107(9) Uani 1 1 d .
H27A H 0.3910 0.1771 0.4677 0.161 Uiso 1 1 calc R
H27B H 0.4415 0.1381 0.4745 0.161 Uiso 1 1 calc R
H27C H 0.4349 0.1617 0.4302 0.161 Uiso 1 1 calc R
C28 C 0.5664(8) 0.1902(6) 0.4158(5) 0.066(6) Uani 1 1 d .
H28A H 0.5859 0.2135 0.3987 0.099 Uiso 1 1 calc R
H28B H 0.5325 0.1759 0.4002 0.099 Uiso 1 1 calc R
H28C H 0.5978 0.1676 0.4232 0.099 Uiso 1 1 calc R
C29 C 0.6314(8) 0.2659(5) 0.4706(6) 0.074(6) Uani 1 1 d .
H29A H 0.6259 0.2985 0.4691 0.111 Uiso 1 1 calc R
H29B H 0.6480 0.2549 0.4443 0.111 Uiso 1 1 calc R
H29C H 0.6608 0.2587 0.4930 0.111 Uiso 1 1 calc R
C30 C 0.5462(10) 0.2926(7) 0.5424(6) 0.099(8) Uani 1 1 d .
H30A H 0.5076 0.3002 0.5571 0.148 Uiso 1 1 calc R
H30B H 0.5625 0.3193 0.5283 0.148 Uiso 1 1 calc R
H30C H 0.5773 0.2816 0.5622 0.148 Uiso 1 1 calc R
C31 C 0.2398(9) 0.5132(5) 0.5057(5) 0.059(5) Uani 1 1 d .
C32 C 0.2472(9) 0.5481(4) 0.4738(5) 0.052(5) Uani 1 1 d .
C33 C 0.1963(7) 0.5410(5) 0.4463(4) 0.034(4) Uani 1 1 d U
C34 C 0.1588(7) 0.5038(5) 0.4615(6) 0.059(5) Uani 1 1 d .
C35 C 0.1854(8) 0.4907(5) 0.4988(5) 0.045(4) Uani 1 1 d .
C36 C 0.2859(9) 0.5084(7) 0.5428(6) 0.084(7) Uani 1 1 d .
H36A H 0.2694 0.5246 0.5668 0.125 Uiso 1 1 calc R
H36B H 0.3267 0.5209 0.5351 0.125 Uiso 1 1 calc R
H36C H 0.2907 0.4766 0.5498 0.125 Uiso 1 1 calc R
C37 C 0.3000(8) 0.5823(5) 0.4694(6) 0.080(7) Uani 1 1 d .
H37A H 0.2935 0.6000 0.4442 0.119 Uiso 1 1 calc R
H37B H 0.3401 0.5666 0.4676 0.119 Uiso 1 1 calc R
H37C H 0.3002 0.6022 0.4935 0.119 Uiso 1 1 calc R
C38 C 0.1818(9) 0.5676(5) 0.4079(5) 0.068(6) Uani 1 1 d .
H38A H 0.1475 0.5885 0.4136 0.102 Uiso 1 1 calc R
H38B H 0.1694 0.5472 0.3856 0.102 Uiso 1 1 calc R
H38C H 0.2190 0.5845 0.3994 0.102 Uiso 1 1 calc R
C39 C 0.0993(6) 0.4875(5) 0.4431(5) 0.059(5) Uani 1 1 d .
H39A H 0.0965 0.4549 0.4465 0.089 Uiso 1 1 calc R
H39B H 0.0984 0.4950 0.4136 0.089 Uiso 1 1 calc R
H39C H 0.0639 0.5018 0.4571 0.089 Uiso 1 1 calc R
C40 C 0.1619(11) 0.4500(6) 0.5241(6) 0.098(8) Uani 1 1 d .
H40A H 0.1943 0.4408 0.5439 0.148 Uiso 1 1 calc R
H40B H 0.1528 0.4250 0.5053 0.148 Uiso 1 1 calc R
H40C H 0.1239 0.4583 0.5392 0.148 Uiso 1 1 calc R
C41 C 0.5499(8) 0.2568(5) 0.1873(5) 0.049(5) Uani 1 1 d .
C42 C 0.5961(7) 0.2887(5) 0.1938(4) 0.036(4) Uani 1 1 d .
C43 C 0.6282(8) 0.2788(5) 0.2322(5) 0.044(4) Uani 1 1 d .
C44 C 0.5996(7) 0.2358(5) 0.2458(5) 0.047(4) Uani 1 1 d .
C45 C 0.5472(8) 0.2243(5) 0.2198(6) 0.054(5) Uani 1 1 d .
C46 C 0.5051(8) 0.2550(6) 0.1512(5) 0.067(5) Uiso 1 1 d .
H46A H 0.4991 0.2852 0.1400 0.101 Uiso 1 1 calc R
H46B H 0.4648 0.2430 0.1605 0.101 Uiso 1 1 calc R
H46C H 0.5223 0.2355 0.1296 0.101 Uiso 1 1 calc R
C47 C 0.6097(8) 0.3280(6) 0.1678(5) 0.069(6) Uani 1 1 d .
H47A H 0.5723 0.3362 0.1519 0.104 Uiso 1 1 calc R
H47B H 0.6438 0.3208 0.1486 0.104 Uiso 1 1 calc R
H47C H 0.6221 0.3533 0.1854 0.104 Uiso 1 1 calc R
C48 C 0.6818(7) 0.3001(6) 0.2496(6) 0.068(6) Uani 1 1 d .
H48A H 0.7190 0.2918 0.2336 0.102 Uiso 1 1 calc R
H48B H 0.6870 0.2903 0.2784 0.102 Uiso 1 1 calc R
H48C H 0.6762 0.3327 0.2488 0.102 Uiso 1 1 calc R
C49 C 0.6172(8) 0.2111(5) 0.2842(5) 0.054(5) Uani 1 1 d .
H49A H 0.5792 0.2010 0.2984 0.081 Uiso 1 1 calc R
H49B H 0.6410 0.2309 0.3025 0.081 Uiso 1 1 calc R
H49C H 0.6429 0.1850 0.2769 0.081 Uiso 1 1 calc R
C50 C 0.5060(10) 0.1845(5) 0.2248(5) 0.075(6) Uani 1 1 d .
H50A H 0.5197 0.1607 0.2059 0.112 Uiso 1 1 calc R
H50B H 0.4628 0.1928 0.2184 0.112 Uiso 1 1 calc R
H50C H 0.5085 0.1737 0.2534 0.112 Uiso 1 1 calc R
C51 C 0.2243(7) 0.4862(6) 0.1731(5) 0.044(4) Uani 1 1 d .
C52 C 0.1802(7) 0.4965(5) 0.2082(4) 0.033(4) Uani 1 1 d .
C53 C 0.2026(6) 0.5360(5) 0.2267(5) 0.041(4) Uani 1 1 d .
C54 C 0.2609(6) 0.5499(5) 0.2094(5) 0.043(4) Uani 1 1 d .
C55 C 0.2725(7) 0.5173(5) 0.1750(5) 0.042(4) Uani 1 1 d .
C56 C 0.2171(8) 0.4474(5) 0.1446(5) 0.055(5) Uani 1 1 d .
H56A H 0.1919 0.4564 0.1206 0.083 Uiso 1 1 calc R
H56B H 0.1962 0.4227 0.1591 0.083 Uiso 1 1 calc R
H56C H 0.2584 0.4375 0.1351 0.083 Uiso 1 1 calc R
C57 C 0.1218(7) 0.4700(5) 0.2147(5) 0.048(4) Uani 1 1 d .
H57A H 0.1030 0.4784 0.2413 0.072 Uiso 1 1 calc R
H57B H 0.1319 0.4380 0.2149 0.072 Uiso 1 1 calc R
H57C H 0.0923 0.4763 0.1922 0.072 Uiso 1 1 calc R
C58 C 0.1701(8) 0.5589(5) 0.2623(5) 0.059(5) Uani 1 1 d .
H58A H 0.1468 0.5849 0.2520 0.088 Uiso 1 1 calc R
H58B H 0.2013 0.5689 0.2826 0.088 Uiso 1 1 calc R
H58C H 0.1412 0.5378 0.2756 0.088 Uiso 1 1 calc R
C59 C 0.3003(8) 0.5898(5) 0.2202(5) 0.063(5) Uani 1 1 d .
H59A H 0.2922 0.6140 0.2004 0.094 Uiso 1 1 calc R
H59B H 0.3446 0.5815 0.2191 0.094 Uiso 1 1 calc R
H59C H 0.2898 0.6000 0.2482 0.094 Uiso 1 1 calc R
C60 C 0.3299(6) 0.5206(5) 0.1467(5) 0.055(5) Uani 1 1 d .
H60A H 0.3367 0.4917 0.1330 0.082 Uiso 1 1 calc R
H60B H 0.3668 0.5283 0.1633 0.082 Uiso 1 1 calc R
H60C H 0.3228 0.5439 0.1258 0.082 Uiso 1 1 calc R
C61 C 0.4726(8) 0.0602(6) 0.6236(6) 0.056(5) Uani 1 1 d .
C62 C 0.9751(15) 0.5788(8) 0.6703(8) 0.105(9) Uani 1 1 d .
C63 C 0.2658(9) 0.8185(6) 0.1190(6) 0.059(5) Uani 1 1 d .
C64 C 0.8000(9) 0.3113(5) 0.1266(6) 0.130(13) Uani 1 1 d D
C65 C 0.5985(10) 0.1064(7) 0.4905(6) 0.075(6) Uani 1 1 d .
C66 C 0.6551(9) 0.1265(7) 0.4872(8) 0.085(8) Uani 1 1 d .
H66 H 0.6834 0.1164 0.4666 0.102 Uiso 1 1 calc R
C67 C 0.6734(12) 0.1618(9) 0.5134(9) 0.104(9) Uani 1 1 d .
H67 H 0.7117 0.1773 0.5092 0.124 Uiso 1 1 calc R
C68 C 0.6338(12) 0.1730(6) 0.5453(7) 0.078(6) Uani 1 1 d .
H68 H 0.6461 0.1961 0.5639 0.094 Uiso 1 1 calc R
C69 C 0.5770(11) 0.1523(8) 0.5514(6) 0.081(7) Uani 1 1 d .
H69 H 0.5502 0.1604 0.5737 0.097 Uiso 1 1 calc R
C70 C 0.5600(9) 0.1171(6) 0.5219(6) 0.057(5) Uani 1 1 d .
H70 H 0.5214 0.1017 0.5250 0.069 Uiso 1 1 calc R
C71 C 0.5801(12) 0.0699(5) 0.4613(6) 0.117(10) Uani 1 1 d .
H71A H 0.5477 0.0512 0.4742 0.175 Uiso 1 1 calc R
H71B H 0.6167 0.0513 0.4549 0.175 Uiso 1 1 calc R
H71C H 0.5637 0.0830 0.4357 0.175 Uiso 1 1 calc R
C72 C 0.2842(11) 0.2530(15) 0.3295(9) 0.239(16) Uani 0.50 1 d P
O21 O 0.2842(11) 0.2530(15) 0.3295(9) 0.239(16) Uani 0.50 1 d P
C73 C 0.3910(18) 0.3596(7) 0.3474(8) 0.189(19) Uani 1 1 d .
H73A H 0.4208 0.3607 0.3244 0.283 Uiso 1 1 calc R
H73B H 0.3571 0.3387 0.3407 0.283 Uiso 1 1 calc R
H73C H 0.4124 0.3495 0.3725 0.283 Uiso 1 1 calc R
O22 O 0.3654(12) 0.4036(10) 0.3542(8) 0.234(12) Uani 1 1 d .
C74 C 0.5383(14) 0.4397(13) 0.3662(11) 0.196(17) Uani 1 1 d D
O23 O 0.4719(12) 0.4523(8) 0.3600(7) 0.200(9) Uani 1 1 d 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'
S S 0.1246 0.1234 '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
N1 Ir1 C25 144.9(6) . .
N1 Ir1 C21 156.5(6) . .
C25 Ir1 C21 37.9(6) . .
N1 Ir1 O2 86.2(4) . .
C25 Ir1 O2 128.5(5) . .
C21 Ir1 O2 100.3(6) . .
N1 Ir1 O1 84.4(4) . .
C25 Ir1 O1 97.5(5) . .
C21 Ir1 O1 119.0(6) . .
O2 Ir1 O1 77.0(3) . .
N1 Ir1 C22 115.7(6) . .
C25 Ir1 C22 66.0(6) . .
C21 Ir1 C22 40.8(6) . .
O2 Ir1 C22 103.7(5) . .
O1 Ir1 C22 159.9(6) . .
N1 Ir1 C23 94.4(5) . .
C25 Ir1 C23 64.2(6) . .
C21 Ir1 C23 65.6(7) . .
O2 Ir1 C23 138.2(6) . .
O1 Ir1 C23 144.8(6) . .
C22 Ir1 C23 39.5(6) . .
N1 Ir1 C24 109.8(6) . .
C25 Ir1 C24 36.3(6) . .
C21 Ir1 C24 63.0(7) . .
O2 Ir1 C24 163.2(5) . .
O1 Ir1 C24 108.5(5) . .
C22 Ir1 C24 65.6(6) . .
C23 Ir1 C24 39.1(6) . .
N3 Ir2 O4 86.5(4) . .
N3 Ir2 C31 156.1(6) . .
O4 Ir2 C31 97.6(6) . .
N3 Ir2 C34 110.6(6) . .
O4 Ir2 C34 162.1(6) . .
C31 Ir2 C34 64.7(7) . .
N3 Ir2 C33 95.6(5) . .
O4 Ir2 C33 136.4(5) . .
C31 Ir2 C33 65.3(6) . .
C34 Ir2 C33 40.1(5) . .
N3 Ir2 O3 84.9(4) . .
O4 Ir2 O3 77.2(3) . .
C31 Ir2 O3 119.0(5) . .
C34 Ir2 O3 108.5(5) . .
C33 Ir2 O3 146.3(5) . .
N3 Ir2 C32 115.8(5) . .
O4 Ir2 C32 102.3(5) . .
C31 Ir2 C32 40.3(6) . .
C34 Ir2 C32 66.2(7) . .
C33 Ir2 C32 38.6(6) . .
O3 Ir2 C32 159.3(5) . .
N3 Ir2 C35 147.7(6) . .
O4 Ir2 C35 125.7(5) . .
C31 Ir2 C35 37.0(6) . .
C34 Ir2 C35 37.8(6) . .
C33 Ir2 C35 63.9(5) . .
O3 Ir2 C35 98.8(5) . .
C32 Ir2 C35 64.3(6) . .
N2 Ir3 O6 83.0(4) . .
N2 Ir3 C41 152.9(6) . .
O6 Ir3 C41 98.7(5) . .
N2 Ir3 C45 113.8(6) . .
O6 Ir3 C45 104.0(5) . .
C41 Ir3 C45 39.3(6) . .
N2 Ir3 C43 113.9(6) . .
O6 Ir3 C43 163.0(5) . .
C41 Ir3 C43 65.7(6) . .
C45 Ir3 C43 68.8(6) . .
N2 Ir3 O5 84.4(4) . .
O6 Ir3 O5 76.6(3) . .
C41 Ir3 O5 122.4(5) . .
C45 Ir3 O5 161.7(6) . .
C43 Ir3 O5 105.3(5) . .
N2 Ir3 C42 153.1(6) . .
O6 Ir3 C42 123.7(5) . .
C41 Ir3 C42 37.9(6) . .
C45 Ir3 C42 66.5(6) . .
C43 Ir3 C42 39.6(5) . .
O5 Ir3 C42 97.6(4) . .
N2 Ir3 C44 98.0(5) . .
O6 Ir3 C44 140.1(5) . .
C41 Ir3 C44 63.5(6) . .
C45 Ir3 C44 39.2(6) . .
C43 Ir3 C44 40.3(6) . .
O5 Ir3 C44 143.3(5) . .
C42 Ir3 C44 64.6(6) . .
N4 Ir4 O8 82.2(4) . .
N4 Ir4 C52 112.8(5) . .
O8 Ir4 C52 164.6(4) . .
N4 Ir4 C55 155.1(5) . .
O8 Ir4 C55 98.7(5) . .
C52 Ir4 C55 66.4(5) . .
N4 Ir4 O7 85.3(4) . .
O8 Ir4 O7 77.2(3) . .
C52 Ir4 O7 106.1(5) . .
C55 Ir4 O7 119.3(5) . .
N4 Ir4 C54 114.6(5) . .
O8 Ir4 C54 105.0(4) . .
C52 Ir4 C54 66.7(5) . .
C55 Ir4 C54 40.9(6) . .
O7 Ir4 C54 160.1(5) . .
N4 Ir4 C53 98.2(5) . .
O8 Ir4 C53 140.2(5) . .
C52 Ir4 C53 38.4(5) . .
C55 Ir4 C53 65.2(5) . .
O7 Ir4 C53 142.7(5) . .
C54 Ir4 C53 38.8(5) . .
N4 Ir4 C51 153.1(5) . .
O8 Ir4 C51 124.2(5) . .
C52 Ir4 C51 41.2(5) . .
C55 Ir4 C51 37.7(6) . .
O7 Ir4 C51 95.6(5) . .
C54 Ir4 C51 66.5(6) . .
C53 Ir4 C51 65.3(6) . .
C13 N1 C16 118.9(14) . .
C13 N1 Ir1 119.5(10) . .
C16 N1 Ir1 121.4(10) . .
C14 N2 C15 115.8(12) . .
C14 N2 Ir3 123.9(10) . .
C15 N2 Ir3 119.8(10) . .
C20 N3 C17 113.2(14) . .
C20 N3 Ir2 125.1(11) . .
C17 N3 Ir2 121.0(11) . .
C19 N4 C18 114.9(13) . .
C19 N4 Ir4 122.9(10) . .
C18 N4 Ir4 122.1(10) . .
C1 O1 Ir1 115.0(8) . .
C2 O2 Ir1 116.2(9) . .
C4 O3 Ir2 115.0(8) . .
C5 O4 Ir2 116.4(9) . .
C7 O5 Ir3 115.0(7) . .
C8 O6 Ir3 116.5(8) . .
C10 O7 Ir4 114.5(8) . .
C11 O8 Ir4 116.2(8) . .
O11 S1 O9 117.4(7) . .
O11 S1 O10 114.2(7) . .
O9 S1 O10 115.2(8) . .
O11 S1 C61 103.0(8) . .
O9 S1 C61 100.8(8) . .
O10 S1 C61 103.2(8) . .
O14 S2 O12 115.9(9) . .
O14 S2 O13 115.5(10) . .
O12 S2 O13 115.5(9) . .
O14 S2 C62 104.4(11) . .
O12 S2 C62 100.6(11) . .
O13 S2 C62 101.6(11) . .
O16 S3 O15 115.4(8) . .
O16 S3 O17 116.2(8) . .
O15 S3 O17 115.5(8) . .
O16 S3 C63 103.0(8) . .
O15 S3 C63 101.1(8) . .
O17 S3 C63 102.5(8) . .
O19 S4 O20 111.6(15) . .
O19 S4 O18 106.1(17) . .
O20 S4 O18 127.5(19) . .
O19 S4 C64 105.4(11) . .
O20 S4 C64 104.2(9) . .
O18 S4 C64 99.2(10) . .
O1 C1 C6 124.9(13) . .
O1 C1 C2 116.7(11) . .
C6 C1 C2 118.3(13) . .
O2 C2 C3 123.8(14) . .
O2 C2 C1 115.1(12) . .
C3 C2 C1 121.1(12) . .
C4 C3 C2 119.7(14) . .
C4 C3 Cl1 119.4(12) . .
C2 C3 Cl1 120.9(11) . .
O3 C4 C3 124.4(14) . .
O3 C4 C5 115.5(12) . .
C3 C4 C5 120.1(13) . .
O4 C5 C6 125.6(13) . .
O4 C5 C4 115.9(12) . .
C6 C5 C4 118.4(12) . .
C5 C6 C1 122.1(13) . .
C5 C6 Cl2 120.1(9) . .
C1 C6 Cl2 117.7(11) . .
O5 C7 C12 122.6(11) . .
O5 C7 C8 116.0(11) . .
C12 C7 C8 121.4(12) . .
O6 C8 C9 123.5(12) . .
O6 C8 C7 115.8(12) . .
C9 C8 C7 120.7(11) . .
C8 C9 C10 118.6(12) . .
C8 C9 Cl3 121.1(9) . .
C10 C9 Cl3 120.3(10) . .
O7 C10 C9 123.3(12) . .
O7 C10 C11 117.5(11) . .
C9 C10 C11 119.2(12) . .
O8 C11 C12 123.9(12) . .
O8 C11 C10 114.4(11) . .
C12 C11 C10 121.6(11) . .
C7 C12 C11 118.4(11) . .
C7 C12 Cl4 122.0(10) . .
C11 C12 Cl4 119.6(9) . .
N1 C13 C14 120.7(14) . .
N2 C14 C13 123.6(14) . .
N2 C15 C16 119.9(13) . .
N1 C16 C15 120.9(13) . .
C18 C17 N3 125.5(15) . .
C17 C18 N4 118.7(14) . .
C20 C19 N4 122.4(14) . .
C19 C20 N3 124.9(15) . .
C25 C21 C22 108.1(16) . .
C25 C21 C26 129(2) . .
C22 C21 C26 122.8(19) . .
C25 C21 Ir1 70.9(9) . .
C22 C21 Ir1 70.3(8) . .
C26 C21 Ir1 123.4(11) . .
C23 C22 C21 104.6(14) . .
C23 C22 C27 128.3(18) . .
C21 C22 C27 126.9(18) . .
C23 C22 Ir1 71.8(8) . .
C21 C22 Ir1 68.8(8) . .
C27 C22 Ir1 126.8(11) . .
C22 C23 C24 106.6(14) . .
C22 C23 C28 127.0(17) . .
C24 C23 C28 126.4(17) . .
C22 C23 Ir1 68.7(8) . .
C24 C23 Ir1 70.7(9) . .
C28 C23 Ir1 124.9(11) . .
C25 C24 C23 108.8(15) . .
C25 C24 C29 125.0(17) . .
C23 C24 C29 126.0(18) . .
C25 C24 Ir1 68.9(9) . .
C23 C24 Ir1 70.2(9) . .
C29 C24 Ir1 123.4(11) . .
C24 C25 C21 111.8(17) . .
C24 C25 C30 124.3(16) . .
C21 C25 C30 123.9(18) . .
C24 C25 Ir1 74.7(10) . .
C21 C25 Ir1 71.1(9) . .
C30 C25 Ir1 121.3(10) . .
C35 C31 C32 109.0(15) . .
C35 C31 C36 128.4(17) . .
C32 C31 C36 122.4(19) . .
C35 C31 Ir2 73.9(10) . .
C32 C31 Ir2 71.9(9) . .
C36 C31 Ir2 124.7(10) . .
C33 C32 C31 104.5(15) . .
C33 C32 C37 127.4(16) . .
C31 C32 C37 128.0(17) . .
C33 C32 Ir2 69.3(8) . .
C31 C32 Ir2 67.8(8) . .
C37 C32 Ir2 123.8(12) . .
C32 C33 C34 108.9(14) . .
C32 C33 C38 126.5(15) . .
C34 C33 C38 124.6(16) . .
C32 C33 Ir2 72.1(8) . .
C34 C33 Ir2 69.5(8) . .
C38 C33 Ir2 125.1(10) . .
C35 C34 C33 106.4(15) . .
C35 C34 C39 127.3(16) . .
C33 C34 C39 125.9(16) . .
C35 C34 Ir2 73.1(9) . .
C33 C34 Ir2 70.4(8) . .
C39 C34 Ir2 127.2(12) . .
C31 C35 C34 110.7(14) . .
C31 C35 C40 125.3(17) . .
C34 C35 C40 123.1(18) . .
C31 C35 Ir2 69.1(9) . .
C34 C35 Ir2 69.1(9) . .
C40 C35 Ir2 120.2(11) . .
C42 C41 C45 112.5(14) . .
C42 C41 C46 126.4(16) . .
C45 C41 C46 121.0(16) . .
C42 C41 Ir3 71.8(8) . .
C45 C41 Ir3 70.6(9) . .
C46 C41 Ir3 124.5(11) . .
C41 C42 C43 109.1(13) . .
C41 C42 C47 126.9(16) . .
C43 C42 C47 123.9(15) . .
C41 C42 Ir3 70.2(9) . .
C43 C42 Ir3 70.1(8) . .
C47 C42 Ir3 123.6(10) . .
C48 C43 C42 128.9(15) . .
C48 C43 C44 126.7(15) . .
C42 C43 C44 103.6(14) . .
C48 C43 Ir3 129.9(11) . .
C42 C43 Ir3 70.4(9) . .
C44 C43 Ir3 71.1(8) . .
C45 C44 C43 110.6(14) . .
C45 C44 C49 124.2(16) . .
C43 C44 C49 124.7(15) . .
C45 C44 Ir3 68.8(8) . .
C43 C44 Ir3 68.6(8) . .
C49 C44 Ir3 123.7(10) . .
C41 C45 C44 103.5(15) . .
C41 C45 C50 130.3(16) . .
C44 C45 C50 125.9(16) . .
C41 C45 Ir3 70.0(8) . .
C44 C45 Ir3 72.0(8) . .
C50 C45 Ir3 126.4(12) . .
C55 C51 C56 128.6(14) . .
C55 C51 C52 107.1(14) . .
C56 C51 C52 124.2(15) . .
C55 C51 Ir4 69.9(9) . .
C56 C51 Ir4 124.3(11) . .
C52 C51 Ir4 67.8(8) . .
C53 C52 C57 131.9(13) . .
C53 C52 C51 106.3(13) . .
C57 C52 C51 121.4(14) . .
C53 C52 Ir4 72.1(8) . .
C57 C52 Ir4 127.0(10) . .
C51 C52 Ir4 71.1(8) . .
C52 C53 C54 111.9(14) . .
C52 C53 C58 123.3(14) . .
C54 C53 C58 124.8(15) . .
C52 C53 Ir4 69.5(8) . .
C54 C53 Ir4 70.5(7) . .
C58 C53 Ir4 125.0(11) . .
C53 C54 C55 104.4(14) . .
C53 C54 C59 128.9(16) . .
C55 C54 C59 126.6(14) . .
C53 C54 Ir4 70.7(8) . .
C55 C54 Ir4 69.0(8) . .
C59 C54 Ir4 127.3(10) . .
C51 C55 C54 110.1(13) . .
C51 C55 C60 127.6(15) . .
C54 C55 C60 122.2(14) . .
C51 C55 Ir4 72.4(9) . .
C54 C55 Ir4 70.2(8) . .
C60 C55 Ir4 125.0(9) . .
F3 C61 F1 104.5(14) . .
F3 C61 F2 106.9(14) . .
F1 C61 F2 105.9(15) . .
F3 C61 S1 113.8(13) . .
F1 C61 S1 112.1(12) . .
F2 C61 S1 113.0(12) . .
F5 C62 F6 112(3) . .
F5 C62 F4 104.9(19) . .
F6 C62 F4 103(2) . .
F5 C62 S2 116(2) . .
F6 C62 S2 112.9(17) . .
F4 C62 S2 107.4(19) . .
F7 C63 F9 109.4(16) . .
F7 C63 F8 108.6(14) . .
F9 C63 F8 105.2(15) . .
F7 C63 S3 113.3(13) . .
F9 C63 S3 111.8(13) . .
F8 C63 S3 108.1(13) . .
F12 C64 F11 120(2) . .
F12 C64 F10 101.2(17) . .
F11 C64 F10 99.8(16) . .
F12 C64 S4 109.7(17) . .
F11 C64 S4 115.3(15) . .
F10 C64 S4 109.1(14) . .
C70 C65 C66 120(2) . .
C70 C65 C71 119(2) . .
C66 C65 C71 121(2) . .
C65 C66 C67 122(2) . .
C68 C67 C66 117(2) . .
C67 C68 C69 123(2) . .
C68 C69 C70 117(2) . .
C65 C70 C69 121(2) . .
O21 C72 C72 0(4) 2 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 2.090(14) .
Ir1 C25 2.106(15) .
Ir1 C21 2.108(15) .
Ir1 O2 2.117(10) .
Ir1 O1 2.124(9) .
Ir1 C22 2.129(12) .
Ir1 C23 2.170(15) .
Ir1 C24 2.177(15) .
Ir2 N3 2.073(13) .
Ir2 O4 2.104(10) .
Ir2 C31 2.109(16) .
Ir2 C34 2.118(15) .
Ir2 C33 2.130(13) .
Ir2 O3 2.139(8) .
Ir2 C32 2.166(14) .
Ir2 C35 2.170(16) .
Ir3 N2 2.063(11) .
Ir3 O6 2.115(10) .
Ir3 C41 2.121(14) .
Ir3 C45 2.128(14) .
Ir3 C43 2.137(16) .
Ir3 O5 2.140(8) .
Ir3 C42 2.141(14) .
Ir3 C44 2.171(13) .
Ir4 N4 2.079(12) .
Ir4 O8 2.116(9) .
Ir4 C52 2.117(14) .
Ir4 C55 2.131(15) .
Ir4 O7 2.139(8) .
Ir4 C54 2.148(14) .
Ir4 C53 2.151(13) .
Ir4 C51 2.163(15) .
N1 C13 1.308(18) .
N1 C16 1.319(16) .
N2 C14 1.325(17) .
N2 C15 1.364(17) .
N3 C20 1.342(16) .
N3 C17 1.364(18) .
N4 C19 1.371(18) .
N4 C18 1.412(17) .
O1 C1 1.278(15) .
O2 C2 1.277(15) .
O3 C4 1.258(16) .
O4 C5 1.246(14) .
O5 C7 1.284(14) .
O6 C8 1.269(14) .
O7 C10 1.273(15) .
O8 C11 1.294(14) .
O9 S1 1.449(11) .
O10 S1 1.452(10) .
O11 S1 1.444(10) .
O12 S2 1.428(11) .
O13 S2 1.435(14) .
O14 S2 1.402(14) .
O15 S3 1.448(11) .
O16 S3 1.417(12) .
O17 S3 1.451(11) .
O18 S4 1.443(10) .
O19 S4 1.398(9) .
O20 S4 1.416(10) .
S1 C61 1.822(18) .
S2 C62 1.77(3) .
S3 C63 1.831(18) .
S4 C64 1.809(17) .
Cl1 C3 1.720(15) .
Cl2 C6 1.751(14) .
Cl3 C9 1.703(13) .
Cl4 C12 1.714(12) .
F1 C61 1.329(18) .
F2 C61 1.333(18) .
F3 C61 1.319(18) .
F4 C62 1.43(3) .
F5 C62 1.27(2) .
F6 C62 1.32(3) .
F7 C63 1.317(19) .
F8 C63 1.386(19) .
F9 C63 1.318(19) .
F10 C64 1.343(15) .
F11 C64 1.248(16) .
F12 C64 1.246(16) .
C1 C6 1.409(16) .
C1 C2 1.523(19) .
C2 C3 1.400(19) .
C3 C4 1.390(19) .
C4 C5 1.563(19) .
C5 C6 1.375(18) .
C7 C12 1.369(16) .
C7 C8 1.521(17) .
C8 C9 1.406(18) .
C9 C10 1.407(17) .
C10 C11 1.530(17) .
C11 C12 1.400(16) .
C13 C14 1.398(19) .
C15 C16 1.440(18) .
C17 C18 1.35(2) .
C19 C20 1.325(18) .
C21 C25 1.37(2) .
C21 C22 1.48(2) .
C21 C26 1.59(2) .
C22 C23 1.45(2) .
C22 C27 1.51(2) .
C23 C24 1.46(2) .
C23 C28 1.47(2) .
C24 C25 1.34(2) .
C24 C29 1.47(2) .
C25 C30 1.55(2) .
C31 C35 1.36(2) .
C31 C32 1.47(2) .
C31 C36 1.56(2) .
C32 C33 1.42(2) .
C32 C37 1.53(2) .
C33 C34 1.45(2) .
C33 C38 1.51(2) .
C34 C35 1.39(2) .
C34 C39 1.48(2) .
C35 C40 1.55(2) .
C41 C42 1.39(2) .
C41 C45 1.43(2) .
C41 C46 1.51(2) .
C42 C43 1.45(2) .
C42 C47 1.47(2) .
C43 C48 1.43(2) .
C43 C44 1.49(2) .
C44 C45 1.44(2) .
C44 C49 1.49(2) .
C45 C50 1.49(2) .
C51 C55 1.39(2) .
C51 C56 1.49(2) .
C51 C52 1.505(19) .
C52 C53 1.40(2) .
C52 C57 1.492(19) .
C53 C54 1.427(19) .
C53 C58 1.51(2) .
C54 C55 1.49(2) .
C54 C59 1.50(2) .
C55 C60 1.533(19) .
C65 C70 1.35(2) .
C65 C66 1.35(3) .
C65 C71 1.49(2) .
C66 C67 1.41(3) .
C67 C68 1.37(3) .
C68 C69 1.38(3) .
C69 C70 1.46(2) .
C72 O21 1.47(5) 2
C72 C72 1.47(5) 2
C73 O22 1.44(3) .
C74 O23 1.481(18) .
