#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:31:37 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/62/7046278.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_7046278
loop_
_publ_author_name
'Guo, Bei-Bei'
'Gao, Wen-Xi'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Construction of half-sandwich multinuclear complexes including tunnel
 architectures via C-H-activation-directed assembly.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7701
_journal_page_last               7708
_journal_paper_doi               10.1039/c8dt01140k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C83 H89 Cl4 F15 Ir4 N12 O15 S5'
_chemical_formula_weight         2850.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-08 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.475(2)
_cell_angle_beta                 99.521(2)
_cell_angle_gamma                107.062(2)
_cell_formula_units_Z            1
_cell_length_a                   13.7097(17)
_cell_length_b                   13.8806(18)
_cell_length_c                   14.7785(19)
_cell_measurement_reflns_used    7658
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.25
_cell_volume                     2381.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15410
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    5.891
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_description       block
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         9212
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0591P)²+15.5848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7283
_reflns_number_total             9212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01140k2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7046278--7046282.cif.'
_cod_database_code               7046278
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.140
_shelx_estimated_absorpt_t_max   0.385
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ir1 Ir 0.28374(2) 0.35682(2) 0.25010(2) 0.02442(10) Uani 1 1 d . . .
Ir2 Ir 0.21933(2) -0.02224(2) -0.22673(2) 0.02236(10) Uani 1 1 d . . .
N1 N 0.2687(5) 0.2406(5) 0.1079(5) 0.0252(13) Uani 1 1 d . . .
N2 N 0.3014(5) 0.1576(5) 0.0947(5) 0.0258(13) Uani 1 1 d . . .
H2 H 0.330204 0.148318 0.146284 0.031 Uiso 0.25 1 calc R U P
N3 N 0.2391(5) 0.0982(5) -0.0843(4) 0.0225(12) Uani 1 1 d . . .
N4 N 0.2035(5) 0.1789(5) -0.0713(5) 0.0272(14) Uani 1 1 d . . .
H4 H 0.168832 0.184263 -0.122994 0.033 Uiso 0.25 1 calc R U P
N5 N 0.1277(5) 0.2560(5) 0.2344(4) 0.0218(12) Uani 1 1 d . . .
N6 N -0.0724(5) 0.1227(5) 0.2237(5) 0.0232(13) Uani 1 1 d . . .
S1 S 0.1940(4) 0.9595(5) 0.3444(4) 0.1098(17) Uani 1 1 d D . .
S2 S 0.9116(5) 0.5059(4) 0.3878(4) 0.1042(15) Uani 1 1 d D . .
S3 S 0.5441(14) 0.4366(15) 0.0208(14) 0.182(7) Uani 0.5 1 d D U P
O1 O 0.2153(12) 1.0112(10) 0.2841(8) 0.117(4) Uani 1 1 d . U .
O2 O 0.1009(13) 0.8631(19) 0.298(2) 0.291(16) Uani 1 1 d D . .
O3 O 0.215(2) 1.031(2) 0.4455(12) 0.222(9) Uani 1 1 d . U .
O4 O 1.0088(13) 0.4931(17) 0.3749(13) 0.227(10) Uani 1 1 d D U .
O5 O 0.9238(13) 0.5970(12) 0.4860(9) 0.153(6) Uani 1 1 d D U .
O6 O 0.8182(11) 0.4240(16) 0.3439(11) 0.197(9) Uani 1 1 d D U .
O7 O 0.462(2) 0.340(2) 0.011(2) 0.122(10) Uani 0.5 1 d D U P
O8 O 0.594(3) 0.412(3) -0.062(2) 0.113(10) Uani 0.5 1 d D U P
O9 O 0.6436(19) 0.512(3) 0.099(2) 0.122(10) Uani 0.5 1 d D U P
F1 F 0.2861(16) 0.8425(15) 0.4024(13) 0.210(7) Uani 1 1 d . U .
F2 F 0.2905(14) 0.8385(13) 0.2600(11) 0.183(6) Uani 1 1 d . U .
F3 F 0.3821(11) 0.9744(18) 0.4025(15) 0.229(8) Uani 1 1 d D U .
F4 F 0.8781(19) 0.4856(14) 0.2080(12) 0.255(10) Uani 1 1 d D U .
F5 F 0.8020(13) 0.5749(17) 0.2888(18) 0.246(10) Uani 1 1 d D U .
F6 F 0.9598(8) 0.6429(9) 0.2914(10) 0.127(4) Uani 1 1 d D U .
F7 F 0.428(2) 0.546(2) 0.076(2) 0.132(11) Uani 0.5 1 d D U P
F8 F 0.5600(16) 0.5978(18) -0.0089(14) 0.115(7) Uani 0.5 1 d D U P
F9 F 0.3923(17) 0.4463(17) -0.0993(18) 0.119(8) Uani 0.5 1 d D U P
C1 C 0.2156(6) 0.4134(6) 0.1574(6) 0.0277(16) Uani 1 1 d . . .
C2 C 0.1880(7) 0.5067(7) 0.1841(7) 0.0374(19) Uani 1 1 d . . .
H2A H 0.200179 0.551910 0.253418 0.045 Uiso 1 1 calc R U .
C3 C 0.1432(9) 0.5345(8) 0.1112(8) 0.049(2) Uani 1 1 d . . .
H3 H 0.125789 0.598252 0.131667 0.059 Uiso 1 1 calc R U .
C4 C 0.1238(9) 0.4694(8) 0.0087(8) 0.049(2) Uani 1 1 d . . .
H4A H 0.093564 0.489631 -0.039919 0.058 Uiso 1 1 calc R U .
C5 C 0.1480(9) 0.3755(8) -0.0232(7) 0.045(2) Uani 1 1 d . . .
H5 H 0.135614 0.331968 -0.093029 0.054 Uiso 1 1 calc R U .
C6 C 0.1907(7) 0.3467(7) 0.0490(7) 0.0350(19) Uani 1 1 d . . .
C7 C 0.2227(6) 0.2521(6) 0.0244(6) 0.0260(16) Uani 1 1 d . . .
C8 C 0.2884(6) 0.0879(6) -0.0016(5) 0.0245(15) Uani 1 1 d . . .
C9 C 0.3246(6) -0.0040(7) -0.0257(6) 0.0300(17) Uani 1 1 d . . .
C10 C 0.3743(8) -0.0277(7) 0.0473(7) 0.041(2) Uani 1 1 d . . .
H10 H 0.391405 0.020158 0.116900 0.049 Uiso 1 1 calc R U .
C11 C 0.3989(8) -0.1207(8) 0.0186(7) 0.045(2) Uani 1 1 d . . .
H11 H 0.431919 -0.138380 0.067944 0.054 Uiso 1 1 calc R U .
C12 C 0.3740(8) -0.1892(7) -0.0855(7) 0.041(2) Uani 1 1 d . . .
H12 H 0.391969 -0.252549 -0.106067 0.049 Uiso 1 1 calc R U .
C13 C 0.3238(6) -0.1657(7) -0.1582(6) 0.0324(18) Uani 1 1 d . . .
H13 H 0.306897 -0.214148 -0.227639 0.039 Uiso 1 1 calc R U .
C14 C 0.2973(6) -0.0719(7) -0.1316(6) 0.0262(16) Uani 1 1 d . . .
C15 C 0.1034(6) 0.1499(6) 0.2168(6) 0.0284(16) Uani 1 1 d . . .
H15 H 0.155572 0.119064 0.206953 0.034 Uiso 1 1 calc R U .
C16 C 0.0054(6) 0.0838(7) 0.2126(6) 0.0297(17) Uani 1 1 d . . .
H16 H -0.007738 0.009396 0.201592 0.036 Uiso 1 1 calc R U .
C17 C -0.0493(6) 0.2314(6) 0.2430(6) 0.0263(16) Uani 1 1 d . . .
H17 H -0.100964 0.262622 0.253756 0.032 Uiso 1 1 calc R U .
C18 C 0.0514(6) 0.2964(6) 0.2467(6) 0.0292(17) Uani 1 1 d . . .
H18 H 0.066059 0.371173 0.258154 0.035 Uiso 1 1 calc R U .
C19 C 0.3441(7) 0.3848(7) 0.4112(6) 0.0362(19) Uani 1 1 d . . .
C20 C 0.4105(7) 0.3451(8) 0.3599(6) 0.039(2) Uani 1 1 d . . .
C21 C 0.4553(7) 0.4233(9) 0.3194(7) 0.048(2) Uani 1 1 d . . .
C22 C 0.4196(7) 0.5132(7) 0.3516(6) 0.038(2) Uani 1 1 d . . .
C23 C 0.3436(6) 0.4868(7) 0.4052(6) 0.0323(18) Uani 1 1 d . . .
C24 C 0.2792(10) 0.3302(9) 0.4634(7) 0.059(3) Uani 1 1 d . . .
H24A H 0.255042 0.249399 0.426324 0.089 Uiso 1 1 calc R U .
H24B H 0.217506 0.350861 0.465213 0.089 Uiso 1 1 calc R U .
H24C H 0.322673 0.354954 0.532590 0.089 Uiso 1 1 calc R U .
C25 C 0.4337(10) 0.2428(10) 0.3488(9) 0.072(4) Uani 1 1 d . U .
H25A H 0.507502 0.257072 0.349367 0.108 Uiso 1 1 calc R U .
H25B H 0.386097 0.179874 0.284720 0.108 Uiso 1 1 calc R U .
H25C H 0.422511 0.225455 0.405051 0.108 Uiso 1 1 calc R U .
C26 C 0.5361(9) 0.4158(13) 0.2626(10) 0.083(5) Uani 1 1 d . U .
H26A H 0.605967 0.440205 0.310419 0.125 Uiso 1 1 calc R U .
H26B H 0.539711 0.463468 0.227942 0.125 Uiso 1 1 calc R U .
H26C H 0.514961 0.338717 0.212727 0.125 Uiso 1 1 calc R U .
C27 C 0.4525(10) 0.6184(9) 0.3349(10) 0.074(4) Uani 1 1 d . U .
H27A H 0.469689 0.601709 0.271187 0.111 Uiso 1 1 calc R U .
H27B H 0.514861 0.676693 0.390932 0.111 Uiso 1 1 calc R U .
H27C H 0.393881 0.644030 0.331819 0.111 Uiso 1 1 calc R U .
C28 C 0.2905(8) 0.5597(9) 0.4596(7) 0.050(3) Uani 1 1 d . . .
H28A H 0.331082 0.601321 0.531624 0.075 Uiso 1 1 calc R U .
H28B H 0.218258 0.513305 0.451792 0.075 Uiso 1 1 calc R U .
H28C H 0.287526 0.611713 0.430849 0.075 Uiso 1 1 calc R U .
C29 C 0.1413(7) -0.0458(7) -0.3841(6) 0.0317(18) Uani 1 1 d . . .
C30 C 0.2081(7) 0.0667(7) -0.3268(6) 0.0335(18) Uani 1 1 d . . .
C31 C 0.3152(7) 0.0726(8) -0.2896(6) 0.040(2) Uani 1 1 d . . .
C32 C 0.3144(7) -0.0384(8) -0.3328(7) 0.038(2) Uani 1 1 d . . .
C33 C 0.2050(8) -0.1138(8) -0.3851(7) 0.040(2) Uani 1 1 d . . .
C34 C 0.0251(9) -0.0946(11) -0.4390(8) 0.070(4) Uani 1 1 d . . .
H34A H -0.009309 -0.049228 -0.400717 0.105 Uiso 1 1 calc R U .
H34B H -0.006123 -0.170433 -0.446221 0.105 Uiso 1 1 calc R U .
H34C H 0.014488 -0.096139 -0.506171 0.105 Uiso 1 1 calc R U .
C35 C 0.1755(11) 0.1633(9) -0.3109(9) 0.061(3) Uani 1 1 d . . .
H35A H 0.191502 0.191397 -0.360253 0.092 Uiso 1 1 calc R U .
H35B H 0.214636 0.222426 -0.242364 0.092 Uiso 1 1 calc R U .
H35C H 0.099212 0.139266 -0.319881 0.092 Uiso 1 1 calc R U .
C36 C 0.4145(10) 0.1806(11) -0.2355(10) 0.079(4) Uani 1 1 d . . .
H36A H 0.448468 0.189381 -0.168425 0.119 Uiso 1 1 calc R U .
H36B H 0.394252 0.243739 -0.228429 0.119 Uiso 1 1 calc R U .
H36C H 0.464167 0.177662 -0.275229 0.119 Uiso 1 1 calc R U .
C37 C 0.4122(11) -0.0700(14) -0.3250(10) 0.079(4) Uani 1 1 d . . .
H37A H 0.441934 -0.065448 -0.379186 0.118 Uiso 1 1 calc R U .
H37B H 0.391044 -0.145900 -0.331586 0.118 Uiso 1 1 calc R U .
H37C H 0.465801 -0.018529 -0.259289 0.118 Uiso 1 1 calc R U .
C38 C 0.1720(15) -0.2379(10) -0.4462(9) 0.090(5) Uani 1 1 d . . .
H38A H 0.185263 -0.252686 -0.511485 0.135 Uiso 1 1 calc R U .
H38B H 0.096289 -0.275808 -0.457441 0.135 Uiso 1 1 calc R U .
H38C H 0.213203 -0.265340 -0.409107 0.135 Uiso 1 1 calc R U .
C39 C 0.2852(12) 0.8969(14) 0.3483(12) 0.088(5) Uani 1 1 d D . .
C40 C 0.8939(15) 0.5629(15) 0.3011(13) 0.136(8) Uani 1 1 d D U .
C41 C 0.4719(17) 0.5163(17) -0.0061(16) 0.092(11) Uani 0.5 1 d D U P
C42 C 0.8847(11) 0.1761(12) 0.9409(9) 0.073(4) Uani 1 1 d . . .
H42A H 0.924312 0.202083 0.899275 0.087 Uiso 1 1 calc R U .
H42B H 0.811182 0.126386 0.897111 0.087 Uiso 1 1 calc R U .
Cl1 Cl 0.9457(2) 0.1003(2) 0.98743(19) 0.0568(6) Uani 1 1 d . . .
Cl2 Cl 0.8825(3) 0.2919(3) 1.0410(3) 0.0817(10) Uani 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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
C1 Ir1 N1 78.5(3) . .
C1 Ir1 N5 87.7(3) . .
N1 Ir1 N5 88.4(2) . .
C1 Ir1 C23 108.5(3) . .
N1 Ir1 C23 164.9(3) . .
N5 Ir1 C23 104.9(3) . .
C1 Ir1 C21 121.5(4) . .
N1 Ir1 C21 100.2(3) . .
N5 Ir1 C21 150.5(3) . .
C23 Ir1 C21 64.7(3) . .
C1 Ir1 C22 97.9(3) . .
N1 Ir1 C22 128.1(3) . .
N5 Ir1 C22 143.5(3) . .
C23 Ir1 C22 39.1(3) . .
C21 Ir1 C22 38.3(4) . .
C1 Ir1 C19 145.4(3) . .
N1 Ir1 C19 136.1(3) . .
N5 Ir1 C19 91.9(3) . .
C23 Ir1 C19 38.6(3) . .
C21 Ir1 C19 62.4(3) . .
C22 Ir1 C19 63.5(3) . .
C1 Ir1 C20 159.7(3) . .
N1 Ir1 C20 105.0(3) . .
N5 Ir1 C20 112.2(3) . .
C23 Ir1 C20 63.8(3) . .
C21 Ir1 C20 38.4(4) . .
C22 Ir1 C20 63.9(4) . .
C19 Ir1 C20 36.0(3) . .
C14 Ir2 N3 78.3(3) . .
C14 Ir2 N6 88.8(3) . 2
N3 Ir2 N6 89.2(2) . 2
C14 Ir2 C31 117.1(3) . .
N3 Ir2 C31 103.2(3) . .
N6 Ir2 C31 152.9(3) 2 .
C14 Ir2 C33 113.1(3) . .
N3 Ir2 C33 165.9(3) . .
N6 Ir2 C33 99.1(3) 2 .
C31 Ir2 C33 64.7(3) . .
C14 Ir2 C32 98.0(3) . .
N3 Ir2 C32 134.9(3) . .
N6 Ir2 C32 135.9(3) 2 .
C31 Ir2 C32 38.6(3) . .
C33 Ir2 C32 38.4(4) . .
C14 Ir2 C29 151.1(3) . .
N3 Ir2 C29 130.6(3) . .
N6 Ir2 C29 90.9(3) 2 .
C31 Ir2 C29 62.8(3) . .
C33 Ir2 C29 38.6(3) . .
C32 Ir2 C29 63.2(3) . .
C14 Ir2 C30 155.2(3) . .
N3 Ir2 C30 102.9(3) . .
N6 Ir2 C30 115.9(3) 2 .
C31 Ir2 C30 38.2(3) . .
C33 Ir2 C30 63.2(3) . .
C32 Ir2 C30 63.3(3) . .
C29 Ir2 C30 35.9(3) . .
N2 N1 C7 119.7(6) . .
N2 N1 Ir1 122.7(5) . .
C7 N1 Ir1 117.6(5) . .
N1 N2 C8 117.3(6) . .
N4 N3 C8 120.4(6) . .
N4 N3 Ir2 122.9(5) . .
C8 N3 Ir2 116.6(5) . .
N3 N4 C7 117.1(6) . .
C15 N5 C18 117.2(6) . .
C15 N5 Ir1 120.4(5) . .
C18 N5 Ir1 122.3(5) . .
C16 N6 C17 117.6(6) . .
C16 N6 Ir2 120.4(5) . 2
C17 N6 Ir2 121.7(5) . 2
O1 S1 O3 114.8(12) . .
O1 S1 O2 113.6(15) . .
O3 S1 O2 118.2(16) . .
O1 S1 C39 105.3(8) . .
O3 S1 C39 103.6(11) . .
O2 S1 C39 98.2(13) . .
O6 S2 O4 123.4(12) . .
O6 S2 O5 115.7(10) . .
O4 S2 O5 115.1(10) . .
O6 S2 C40 94.6(12) . .
O4 S2 C40 96.8(11) . .
O5 S2 C40 103.0(9) . .
C41 S3 F8 78(2) 2_665 2_665
C41 S3 O7 120(3) 2_665 .
F8 S3 O7 42.9(15) 2_665 .
C41 S3 O9 98(3) 2_665 .
F8 S3 O9 140(2) 2_665 .
O7 S3 O9 132(2) . .
C41 S3 O8 91(3) 2_665 .
F8 S3 O8 126(2) 2_665 .
O7 S3 O8 113(2) . .
O9 S3 O8 94(2) . .
C41 S3 F9 67(2) 2_665 2_665
F8 S3 F9 114(2) 2_665 2_665
O7 S3 F9 138(2) . 2_665
O9 S3 F9 34.6(14) . 2_665
O8 S3 F9 109(2) . 2_665
C41 S3 F7 62(2) 2_665 2_665
F8 S3 F7 112.4(18) 2_665 2_665
O7 S3 F7 123(2) . 2_665
O9 S3 F7 100(2) . 2_665
O8 S3 F7 29.3(17) . 2_665
F9 S3 F7 97.2(19) 2_665 2_665
C41 S3 C41 17(3) 2_665 .
F8 S3 C41 60.7(17) 2_665 .
O7 S3 C41 103.0(18) . .
O9 S3 C41 109.1(18) . .
O8 S3 C41 103.0(18) . .
F9 S3 C41 75.2(14) 2_665 .
F7 S3 C41 74.0(14) 2_665 .
F8 O7 S3 63.9(19) 2_665 .
F7 O8 S3 85(3) 2_665 .
F7 O8 C41 56(3) 2_665 2_665
S3 O8 C41 29.2(13) . 2_665
F9 O9 S3 76(2) 2_665 .
F9 O9 C41 51.6(18) 2_665 2_665
S3 O9 C41 28.1(13) . 2_665
O8 F7 C41 96(3) 2_665 .
O8 F7 S3 66(3) 2_665 2_665
C41 F7 S3 30.9(12) . 2_665
O7 F8 S3 73(2) 2_665 2_665
O7 F8 C41 108(3) 2_665 .
S3 F8 C41 35.3(14) 2_665 .
O7 F8 C41 146(3) 2_665 2_665
S3 F8 C41 73.9(18) 2_665 2_665
C41 F8 C41 38.7(15) . 2_665
O9 F9 C41 99(3) 2_665 .
O9 F9 S3 69(2) 2_665 2_665
C41 F9 S3 33.5(13) . 2_665
C2 C1 C6 115.3(7) . .
C2 C1 Ir1 128.9(6) . .
C6 C1 Ir1 115.8(6) . .
C3 C2 C1 121.7(8) . .
C4 C3 C2 120.6(8) . .
C5 C4 C3 120.9(9) . .
C4 C5 C6 118.6(9) . .
C5 C6 C1 122.9(8) . .
C5 C6 C7 123.2(8) . .
C1 C6 C7 113.7(7) . .
N4 C7 N1 123.0(7) . .
N4 C7 C6 122.6(7) . .
N1 C7 C6 114.4(7) . .
N2 C8 N3 122.3(7) . .
N2 C8 C9 122.4(7) . .
N3 C8 C9 115.3(6) . .
C10 C9 C14 122.9(7) . .
C10 C9 C8 123.2(7) . .
C14 C9 C8 113.7(7) . .
C11 C10 C9 119.9(8) . .
C10 C11 C12 118.7(8) . .
C13 C12 C11 121.3(8) . .
C12 C13 C14 121.5(8) . .
C13 C14 C9 115.7(7) . .
C13 C14 Ir2 128.2(6) . .
C9 C14 Ir2 116.0(5) . .
N5 C15 C16 122.2(7) . .
N6 C16 C15 121.3(7) . .
N6 C17 C18 119.6(7) . .
N5 C18 C17 122.0(7) . .
C20 C19 C23 110.6(8) . .
C20 C19 C24 125.6(9) . .
C23 C19 C24 123.8(9) . .
C20 C19 Ir1 73.1(5) . .
C23 C19 Ir1 68.0(4) . .
C24 C19 Ir1 124.6(6) . .
C19 C20 C21 106.5(8) . .
C19 C20 C25 127.3(10) . .
C21 C20 C25 126.2(9) . .
C19 C20 Ir1 71.0(5) . .
C21 C20 Ir1 67.2(5) . .
C25 C20 Ir1 127.2(6) . .
C22 C21 C20 109.4(8) . .
C22 C21 C26 125.7(11) . .
C20 C21 C26 124.6(11) . .
C22 C21 Ir1 71.5(5) . .
C20 C21 Ir1 74.5(5) . .
C26 C21 Ir1 125.5(7) . .
C21 C22 C23 107.1(8) . .
C21 C22 C27 128.0(10) . .
C23 C22 C27 124.9(10) . .
C21 C22 Ir1 70.2(5) . .
C23 C22 Ir1 69.7(4) . .
C27 C22 Ir1 125.2(7) . .
C22 C23 C19 106.2(7) . .
C22 C23 C28 127.0(9) . .
C19 C23 C28 126.0(9) . .
C22 C23 Ir1 71.2(5) . .
C19 C23 Ir1 73.4(4) . .
C28 C23 Ir1 128.3(6) . .
C30 C29 C33 108.7(8) . .
C30 C29 C34 128.2(9) . .
C33 C29 C34 123.0(9) . .
C30 C29 Ir2 72.4(5) . .
C33 C29 Ir2 67.2(4) . .
C34 C29 Ir2 127.2(6) . .
C29 C30 C31 107.8(7) . .
C29 C30 C35 125.7(9) . .
C31 C30 C35 126.4(9) . .
C29 C30 Ir2 71.8(4) . .
C31 C30 Ir2 66.6(4) . .
C35 C30 Ir2 129.1(6) . .
C32 C31 C30 108.5(8) . .
C32 C31 C36 125.7(10) . .
C30 C31 C36 124.3(10) . .
C32 C31 Ir2 72.4(5) . .
C30 C31 Ir2 75.2(5) . .
C36 C31 Ir2 129.6(7) . .
C33 C32 C31 107.0(8) . .
C33 C32 C37 126.6(10) . .
C31 C32 C37 126.3(10) . .
C33 C32 Ir2 69.6(5) . .
C31 C32 Ir2 69.1(5) . .
C37 C32 Ir2 126.8(6) . .
C32 C33 C29 107.4(8) . .
C32 C33 C38 122.9(11) . .
C29 C33 C38 128.6(11) . .
C32 C33 Ir2 72.0(5) . .
C29 C33 Ir2 74.2(5) . .
C38 C33 Ir2 128.6(7) . .
F1 C39 F2 109.1(15) . .
F1 C39 F3 94.6(16) . .
F2 C39 F3 107.1(16) . .
F1 C39 S1 119.8(13) . .
F2 C39 S1 114.1(11) . .
F3 C39 S1 109.8(13) . .
F6 C40 F5 106.7(14) . .
F6 C40 F4 94.4(13) . .
F5 C40 F4 100.6(17) . .
F6 C40 S2 130.5(14) . .
F5 C40 S2 111.2(13) . .
F4 C40 S2 108.4(13) . .
S3 C41 C41 148(5) 2_665 2_665
S3 C41 F9 79(2) 2_665 .
C41 C41 F9 112(3) 2_665 .
S3 C41 F8 67(2) 2_665 .
C41 C41 F8 82(3) 2_665 .
F9 C41 F8 115(2) . .
S3 C41 F7 88(3) 2_665 .
C41 C41 F7 113(3) 2_665 .
F9 C41 F7 112(2) . .
F8 C41 F7 119.8(19) . .
S3 C41 F8 152(3) 2_665 2_665
C41 C41 F8 59(2) 2_665 2_665
F9 C41 F8 82.3(17) . 2_665
F8 C41 F8 141.3(15) . 2_665
F7 C41 F8 79.4(19) . 2_665
S3 C41 O8 60(2) 2_665 2_665
C41 C41 O8 138(3) 2_665 2_665
F9 C41 O8 101.5(19) . 2_665
F8 C41 O8 106.2(17) . 2_665
F7 C41 O8 27.5(15) . 2_665
F8 C41 O8 103(2) 2_665 2_665
S3 C41 O9 53.9(19) 2_665 2_665
C41 C41 O9 141(3) 2_665 2_665
F9 C41 O9 29.2(14) . 2_665
F8 C41 O9 109.2(18) . 2_665
F7 C41 O9 94(2) . 2_665
F8 C41 O9 101.9(19) 2_665 2_665
O8 C41 O9 76.0(17) 2_665 2_665
S3 C41 S3 163(3) 2_665 .
C41 C41 S3 14(2) 2_665 .
F9 C41 S3 107.4(14) . .
F8 C41 S3 95.9(14) . .
F7 C41 S3 104.1(15) . .
F8 C41 S3 45.4(10) 2_665 .
O8 C41 S3 131.3(17) 2_665 .
O9 C41 S3 136.0(16) 2_665 .
Cl2 C42 Cl1 111.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 2.039(8) .
Ir1 N1 2.059(6) .
Ir1 N5 2.104(6) .
Ir1 C23 2.159(8) .
Ir1 C21 2.161(9) .
Ir1 C22 2.179(8) .
Ir1 C19 2.233(8) .
Ir1 C20 2.260(8) .
Ir2 C14 2.059(7) .
Ir2 N3 2.066(6) .
Ir2 N6 2.105(6) 2
Ir2 C31 2.146(8) .
Ir2 C33 2.158(8) .
Ir2 C32 2.190(8) .
Ir2 C29 2.253(7) .
Ir2 C30 2.260(8) .
N1 N2 1.317(9) .
N1 C7 1.376(10) .
N2 C8 1.342(9) .
N3 N4 1.314(9) .
N3 C8 1.371(9) .
N4 C7 1.330(10) .
N5 C15 1.324(10) .
N5 C18 1.332(10) .
N6 C16 1.337(10) .
N6 C17 1.353(9) .
S1 O1 1.352(12) .
S1 O3 1.380(16) .
S1 O2 1.388(15) .
S1 C39 1.724(13) .
S2 O6 1.298(13) .
S2 O4 1.430(12) .
S2 O5 1.478(11) .
S2 C40 1.755(12) .
S3 C41 0.83(3) 2_665
S3 F8 1.32(3) 2_665
S3 O7 1.413(18) .
S3 O9 1.428(17) .
S3 O8 1.480(18) .
S3 F9 1.48(3) 2_665
S3 F7 1.62(3) 2_665
S3 C41 1.788(14) .
O7 F8 1.00(3) 2_665
O8 F7 0.79(4) 2_665
O8 C41 1.71(4) 2_665
O9 F9 0.87(3) 2_665
O9 C41 1.75(3) 2_665
F1 C39 1.287(17) .
F2 C39 1.287(18) .
F3 C39 1.320(15) .
F4 C40 1.332(16) .
F5 C40 1.311(16) .
F6 C40 1.280(14) .
F7 C41 1.423(18) .
F8 C41 1.410(18) .
F8 C41 1.62(4) 2_665
F9 C41 1.390(17) .
C1 C2 1.392(11) .
C1 C6 1.445(11) .
C2 C3 1.382(14) .
C3 C4 1.381(14) .
C4 C5 1.373(13) .
C5 C6 1.374(13) .
C6 C7 1.445(11) .
C8 C9 1.448(10) .
C9 C10 1.372(12) .
C9 C14 1.413(11) .
C10 C11 1.365(13) .
C11 C12 1.397(13) .
C12 C13 1.370(12) .
C13 C14 1.390(11) .
C15 C16 1.363(11) .
C17 C18 1.389(11) .
C19 C20 1.388(12) .
C19 C23 1.452(12) .
C19 C24 1.490(13) .
C20 C21 1.455(15) .
C20 C25 1.502(14) .
C21 C22 1.423(14) .
C21 C26 1.502(13) .
C22 C23 1.452(12) .
C22 C27 1.521(14) .
C23 C28 1.494(12) .
C29 C30 1.390(12) .
C29 C33 1.461(13) .
C29 C34 1.481(14) .
C30 C31 1.446(13) .
C30 C35 1.487(13) .
C31 C32 1.433(13) .
C31 C36 1.518(14) .
C32 C33 1.430(13) .
C32 C37 1.527(13) .
C33 C38 1.502(14) .
C41 C41 1.02(4) 2_665
C42 Cl2 1.754(14) .
C42 Cl1 1.771(13) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C7 N1 N2 C8 0.6(10) . .
Ir1 N1 N2 C8 -179.2(5) . .
C8 N3 N4 C7 3.4(10) . .
Ir2 N3 N4 C7 -179.1(5) . .
C41 S3 O7 F8 -15(4) 2_665 2_665
O9 S3 O7 F8 122(3) . 2_665
O8 S3 O7 F8 -119(3) . 2_665
F9 S3 O7 F8 73(4) 2_665 2_665
F7 S3 O7 F8 -88(3) 2_665 2_665
C41 S3 O7 F8 -9(2) . 2_665
C41 S3 O8 F7 -5(5) 2_665 2_665
F8 S3 O8 F7 71(5) 2_665 2_665
O7 S3 O8 F7 118(4) . 2_665
O9 S3 O8 F7 -103(4) . 2_665
F9 S3 O8 F7 -71(4) 2_665 2_665
C41 S3 O8 F7 8(4) . 2_665
F8 S3 O8 C41 76(3) 2_665 2_665
O7 S3 O8 C41 123(3) . 2_665
O9 S3 O8 C41 -98(3) . 2_665
F9 S3 O8 C41 -66(2) 2_665 2_665
F7 S3 O8 C41 5(5) 2_665 2_665
C41 S3 O8 C41 13(2) . 2_665
C41 S3 O9 F9 26(4) 2_665 2_665
F8 S3 O9 F9 -55(6) 2_665 2_665
O7 S3 O9 F9 -117(4) . 2_665
O8 S3 O9 F9 117(4) . 2_665
F7 S3 O9 F9 88(4) 2_665 2_665
C41 S3 O9 F9 12(4) . 2_665
F8 S3 O9 C41 -81(4) 2_665 2_665
O7 S3 O9 C41 -143(5) . 2_665
O8 S3 O9 C41 91(3) . 2_665
F9 S3 O9 C41 -26(4) 2_665 2_665
F7 S3 O9 C41 62(2) 2_665 2_665
C41 S3 O9 C41 -14(3) . 2_665
C6 C1 C2 C3 -2.0(13) . .
Ir1 C1 C2 C3 179.2(7) . .
C1 C2 C3 C4 0.4(16) . .
C2 C3 C4 C5 0.3(17) . .
C3 C4 C5 C6 0.9(16) . .
C4 C5 C6 C1 -2.8(15) . .
C4 C5 C6 C7 -177.7(9) . .
C2 C1 C6 C5 3.3(13) . .
Ir1 C1 C6 C5 -177.8(7) . .
C2 C1 C6 C7 178.7(7) . .
Ir1 C1 C6 C7 -2.3(9) . .
N3 N4 C7 N1 -5.9(11) . .
N3 N4 C7 C6 178.1(7) . .
N2 N1 C7 N4 3.9(11) . .
Ir1 N1 C7 N4 -176.2(6) . .
N2 N1 C7 C6 -179.7(7) . .
Ir1 N1 C7 C6 0.1(9) . .
C5 C6 C7 N4 -6.8(13) . .
C1 C6 C7 N4 177.8(7) . .
C5 C6 C7 N1 176.8(8) . .
C1 C6 C7 N1 1.4(10) . .
N1 N2 C8 N3 -2.9(11) . .
N1 N2 C8 C9 177.7(7) . .
N4 N3 C8 N2 0.9(11) . .
Ir2 N3 C8 N2 -176.8(6) . .
N4 N3 C8 C9 -179.7(7) . .
Ir2 N3 C8 C9 2.6(8) . .
N2 C8 C9 C10 0.3(13) . .
N3 C8 C9 C10 -179.1(8) . .
N2 C8 C9 C14 176.0(7) . .
N3 C8 C9 C14 -3.4(10) . .
C14 C9 C10 C11 -0.3(14) . .
C8 C9 C10 C11 175.0(9) . .
C9 C10 C11 C12 1.0(15) . .
C10 C11 C12 C13 -1.4(15) . .
C11 C12 C13 C14 1.1(14) . .
C12 C13 C14 C9 -0.5(12) . .
C12 C13 C14 Ir2 -178.5(7) . .
C10 C9 C14 C13 0.1(12) . .
C8 C9 C14 C13 -175.7(7) . .
C10 C9 C14 Ir2 178.3(7) . .
C8 C9 C14 Ir2 2.6(9) . .
C18 N5 C15 C16 -0.9(11) . .
Ir1 N5 C15 C16 175.8(6) . .
C17 N6 C16 C15 -2.3(11) . .
Ir2 N6 C16 C15 -175.8(6) 2 .
N5 C15 C16 N6 1.6(12) . .
C16 N6 C17 C18 2.3(11) . .
Ir2 N6 C17 C18 175.8(5) 2 .
C15 N5 C18 C17 1.0(11) . .
Ir1 N5 C18 C17 -175.6(6) . .
N6 C17 C18 N5 -1.8(12) . .
C23 C19 C20 C21 0.2(9) . .
C24 C19 C20 C21 178.7(8) . .
Ir1 C19 C20 C21 58.0(6) . .
C23 C19 C20 C25 179.5(8) . .
C24 C19 C20 C25 -2.0(14) . .
Ir1 C19 C20 C25 -122.8(9) . .
C23 C19 C20 Ir1 -57.8(6) . .
C24 C19 C20 Ir1 120.7(9) . .
C19 C20 C21 C22 3.1(10) . .
C25 C20 C21 C22 -176.2(8) . .
Ir1 C20 C21 C22 63.5(6) . .
C19 C20 C21 C26 176.9(9) . .
C25 C20 C21 C26 -2.4(14) . .
Ir1 C20 C21 C26 -122.7(9) . .
C19 C20 C21 Ir1 -60.4(6) . .
C25 C20 C21 Ir1 120.3(9) . .
C20 C21 C22 C23 -5.2(9) . .
C26 C21 C22 C23 -178.9(9) . .
Ir1 C21 C22 C23 60.2(5) . .
C20 C21 C22 C27 174.8(9) . .
C26 C21 C22 C27 1.1(15) . .
Ir1 C21 C22 C27 -119.8(9) . .
C20 C21 C22 Ir1 -65.4(6) . .
C26 C21 C22 Ir1 120.9(10) . .
C21 C22 C23 C19 5.1(9) . .
C27 C22 C23 C19 -174.9(8) . .
Ir1 C22 C23 C19 65.7(5) . .
C21 C22 C23 C28 175.2(8) . .
C27 C22 C23 C28 -4.8(14) . .
Ir1 C22 C23 C28 -124.3(8) . .
C21 C22 C23 Ir1 -60.5(6) . .
C27 C22 C23 Ir1 119.5(9) . .
C20 C19 C23 C22 -3.3(9) . .
C24 C19 C23 C22 178.1(8) . .
Ir1 C19 C23 C22 -64.1(5) . .
C20 C19 C23 C28 -173.5(8) . .
C24 C19 C23 C28 8.0(13) . .
Ir1 C19 C23 C28 125.7(8) . .
C20 C19 C23 Ir1 60.8(6) . .
C24 C19 C23 Ir1 -117.8(8) . .
C33 C29 C30 C31 -0.5(9) . .
C34 C29 C30 C31 -179.1(8) . .
Ir2 C29 C30 C31 57.0(5) . .
C33 C29 C30 C35 177.0(8) . .
C34 C29 C30 C35 -1.6(14) . .
Ir2 C29 C30 C35 -125.5(9) . .
C33 C29 C30 Ir2 -57.5(5) . .
C34 C29 C30 Ir2 123.9(9) . .
C29 C30 C31 C32 5.0(9) . .
C35 C30 C31 C32 -172.5(8) . .
Ir2 C30 C31 C32 65.2(6) . .
C29 C30 C31 C36 171.6(9) . .
C35 C30 C31 C36 -5.9(14) . .
Ir2 C30 C31 C36 -128.2(10) . .
C29 C30 C31 Ir2 -60.2(6) . .
C35 C30 C31 Ir2 122.3(9) . .
C30 C31 C32 C33 -7.6(9) . .
C36 C31 C32 C33 -174.0(9) . .
Ir2 C31 C32 C33 59.5(6) . .
C30 C31 C32 C37 171.9(8) . .
C36 C31 C32 C37 5.5(15) . .
Ir2 C31 C32 C37 -121.0(9) . .
C30 C31 C32 Ir2 -67.1(6) . .
C36 C31 C32 Ir2 126.5(10) . .
C31 C32 C33 C29 7.2(9) . .
C37 C32 C33 C29 -172.3(8) . .
Ir2 C32 C33 C29 66.3(5) . .
C31 C32 C33 C38 176.0(8) . .
C37 C32 C33 C38 -3.5(14) . .
Ir2 C32 C33 C38 -124.9(9) . .
C31 C32 C33 Ir2 -59.2(6) . .
C37 C32 C33 Ir2 121.3(9) . .
C30 C29 C33 C32 -4.2(9) . .
C34 C29 C33 C32 174.5(8) . .
Ir2 C29 C33 C32 -64.9(6) . .
C30 C29 C33 C38 -172.2(9) . .
C34 C29 C33 C38 6.6(14) . .
Ir2 C29 C33 C38 127.2(10) . .
C30 C29 C33 Ir2 60.7(6) . .
C34 C29 C33 Ir2 -120.6(8) . .
O1 S1 C39 F1 178.6(16) . .
O3 S1 C39 F1 58(2) . .
O2 S1 C39 F1 -64(2) . .
O1 S1 C39 F2 -49.5(16) . .
O3 S1 C39 F2 -170.4(17) . .
O2 S1 C39 F2 67.9(19) . .
O1 S1 C39 F3 70.8(15) . .
O3 S1 C39 F3 -50.1(18) . .
O2 S1 C39 F3 -171.8(18) . .
O6 S2 C40 F6 -173.0(19) . .
O4 S2 C40 F6 -49(2) . .
O5 S2 C40 F6 69(2) . .
O6 S2 C40 F5 49.6(17) . .
O4 S2 C40 F5 174.1(17) . .
O5 S2 C40 F5 -68.1(17) . .
O6 S2 C40 F4 -60.0(17) . .
O4 S2 C40 F4 64.4(17) . .
O5 S2 C40 F4 -177.8(15) . .
O9 F9 C41 S3 -27(5) 2_665 2_665
O9 F9 C41 C41 -176(5) 2_665 2_665
S3 F9 C41 C41 -149(5) 2_665 2_665
O9 F9 C41 F8 -85(4) 2_665 .
S3 F9 C41 F8 -58(2) 2_665 .
O9 F9 C41 F7 56(4) 2_665 .
S3 F9 C41 F7 83(3) 2_665 .
O9 F9 C41 F8 132(4) 2_665 2_665
S3 F9 C41 F8 158(3) 2_665 2_665
O9 F9 C41 O8 30(4) 2_665 2_665
S3 F9 C41 O8 56(2) 2_665 2_665
S3 F9 C41 O9 27(5) 2_665 2_665
O9 F9 C41 S3 170(4) 2_665 .
S3 F9 C41 S3 -163(3) 2_665 .
O7 F8 C41 S3 13(3) 2_665 2_665
C41 F8 C41 S3 -175(4) 2_665 2_665
O7 F8 C41 C41 -172(3) 2_665 2_665
S3 F8 C41 C41 175(4) 2_665 2_665
O7 F8 C41 F9 78(3) 2_665 .
S3 F8 C41 F9 65(2) 2_665 .
C41 F8 C41 F9 -110(3) 2_665 .
O7 F8 C41 F7 -60(3) 2_665 .
S3 F8 C41 F7 -73(3) 2_665 .
C41 F8 C41 F7 112(3) 2_665 .
O7 F8 C41 F8 -172(3) 2_665 2_665
S3 F8 C41 F8 175(4) 2_665 2_665
C41 F8 C41 F8 -0.001(1) 2_665 2_665
O7 F8 C41 O8 -33(3) 2_665 2_665
S3 F8 C41 O8 -46(2) 2_665 2_665
C41 F8 C41 O8 138(3) 2_665 2_665
O7 F8 C41 O9 47(3) 2_665 2_665
S3 F8 C41 O9 34.0(19) 2_665 2_665
C41 F8 C41 O9 -141(3) 2_665 2_665
O7 F8 C41 S3 -170(3) 2_665 .
S3 F8 C41 S3 177(2) 2_665 .
C41 F8 C41 S3 2.0(18) 2_665 .
O8 F7 C41 S3 5(5) 2_665 2_665
O8 F7 C41 C41 160(5) 2_665 2_665
S3 F7 C41 C41 155(5) 2_665 2_665
O8 F7 C41 F9 -73(5) 2_665 .
S3 F7 C41 F9 -78(2) 2_665 .
O8 F7 C41 F8 66(5) 2_665 .
S3 F7 C41 F8 61(2) 2_665 .
O8 F7 C41 F8 -150(5) 2_665 2_665
S3 F7 C41 F8 -155(3) 2_665 2_665
S3 F7 C41 O8 -5(5) 2_665 2_665
O8 F7 C41 O9 -49(5) 2_665 2_665
S3 F7 C41 O9 -53.5(19) 2_665 2_665
O8 F7 C41 S3 172(4) 2_665 .
S3 F7 C41 S3 167(3) 2_665 .
C41 S3 C41 S3 -0.01(4) 2_665 2_665
F8 S3 C41 S3 -170(9) 2_665 2_665
O7 S3 C41 S3 -163(8) . 2_665
O9 S3 C41 S3 53(8) . 2_665
O8 S3 C41 S3 -46(8) . 2_665
F9 S3 C41 S3 60(7) 2_665 2_665
F7 S3 C41 S3 -42(8) 2_665 2_665
F8 S3 C41 C41 -170(9) 2_665 2_665
O7 S3 C41 C41 -163(8) . 2_665
O9 S3 C41 C41 53(8) . 2_665
O8 S3 C41 C41 -46(8) . 2_665
F9 S3 C41 C41 60(7) 2_665 2_665
F7 S3 C41 C41 -42(8) 2_665 2_665
C41 S3 C41 F9 111(8) 2_665 .
F8 S3 C41 F9 -60(2) 2_665 .
O7 S3 C41 F9 -53(2) . .
O9 S3 C41 F9 164(3) . .
O8 S3 C41 F9 64(2) . .
F9 S3 C41 F9 170.6(18) 2_665 .
F7 S3 C41 F9 68(2) 2_665 .
C41 S3 C41 F8 -8(7) 2_665 .
F8 S3 C41 F8 -178.3(16) 2_665 .
O7 S3 C41 F8 -171(2) . .
O9 S3 C41 F8 45(2) . .
O8 S3 C41 F8 -54.2(19) . .
F9 S3 C41 F8 52.0(16) 2_665 .
F7 S3 C41 F8 -50.2(16) 2_665 .
C41 S3 C41 F7 -131(8) 2_665 .
F8 S3 C41 F7 59(2) 2_665 .
O7 S3 C41 F7 66(2) . .
O9 S3 C41 F7 -78(2) . .
O8 S3 C41 F7 -177(3) . .
F9 S3 C41 F7 -71(2) 2_665 .
F7 S3 C41 F7 -173.0(14) 2_665 .
C41 S3 C41 F8 170(9) 2_665 2_665
O7 S3 C41 F8 6.9(19) . 2_665
O9 S3 C41 F8 -137(2) . 2_665
O8 S3 C41 F8 124(2) . 2_665
F9 S3 C41 F8 -130(2) 2_665 2_665
F7 S3 C41 F8 128.1(19) 2_665 2_665
C41 S3 C41 O8 -126(8) 2_665 2_665
F8 S3 C41 O8 64(2) 2_665 2_665
O7 S3 C41 O8 71(3) . 2_665
O9 S3 C41 O8 -73(3) . 2_665
O8 S3 C41 O8 -171.9(16) . 2_665
F9 S3 C41 O8 -66(3) 2_665 2_665
F7 S3 C41 O8 -168(3) 2_665 2_665
C41 S3 C41 O9 118(9) 2_665 2_665
F8 S3 C41 O9 -53(3) 2_665 2_665
O7 S3 C41 O9 -46(3) . 2_665
O9 S3 C41 O9 170.5(19) . 2_665
O8 S3 C41 O9 72(3) . 2_665
F9 S3 C41 O9 178(3) 2_665 2_665
F7 S3 C41 O9 75(3) 2_665 2_665
