#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/62/4106267.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_4106267
loop_
_publ_author_name
'Takashi Kimura'
'Naoyuki Koiso'
'Koji Ishiwata'
'Shigeki Kuwata'
'Takao Ikariya'
_publ_section_title
;
 H-H and N-H Bond Cleavage of Dihydrogen and Ammonia with a Bifunctional
 Parent Imido (NH)-Bridged Diiridium Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8880
_journal_page_last               8883
_journal_paper_doi               10.1021/ja203538b
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C21 H33 F3 Ir2 N O3 S, C F3 O3 S '
_chemical_formula_sum            'C22 H33 F6 Ir2 N O6 S2'
_chemical_formula_weight         970.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.340(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.145(2)
_cell_length_b                   25.893(6)
_cell_length_c                   12.708(3)
_cell_measurement_reflns_used    10183
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.4
_cell_volume                     2887.6(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25962
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.45
_exptl_absorpt_coefficient_mu    9.454
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_description       block
_exptl_crystal_F_000             1840.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6424
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo² + 0.6640σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                5017
_reflns_number_total             6425
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja203538b_si_002.cif
_cod_data_source_block           '__[(Cp*Ir)2(mu-H)(mu-NH2)(mu-OTf)][OTf](2)'
_cod_original_cell_volume        2887.5(11)
_cod_original_formula_sum        'C22 H33 F6 Ir2 N O6 S2 '
_cod_database_code               4106267
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir(1) Ir 0.67570(2) 0.134060(10) 0.33644(2) 0.00970(4) Uani 1.00 1 d .
Ir(2) Ir 0.76340(2) 0.076600(10) 0.17580(2) 0.00887(4) Uani 1.00 1 d .
S(1) S 0.56487(14) 0.01117(5) 0.31516(11) 0.0128(3) Uani 1.00 1 d .
S(2) S 0.27600(14) 0.18547(5) -0.01699(11) 0.0138(3) Uani 1.00 1 d .
F(1) F 0.7380(5) -0.06777(17) 0.3908(3) 0.0501(13) Uani 1.00 1 d .
F(2) F 0.6720(4) -0.02519(17) 0.5134(3) 0.0372(11) Uani 1.00 1 d .
F(3) F 0.8429(3) 0.00528(19) 0.4461(3) 0.0480(13) Uani 1.00 1 d .
F(4) F 0.1870(4) 0.20303(16) -0.2293(3) 0.0341(10) Uani 1.00 1 d .
F(5) F 0.0527(3) 0.14609(14) -0.1742(3) 0.0276(9) Uani 1.00 1 d .
F(6) F 0.2771(4) 0.12617(16) -0.1853(3) 0.0362(11) Uani 1.00 1 d .
O(1) O 0.5520(4) 0.06245(14) 0.3597(3) 0.0150(9) Uani 1.00 1 d .
O(2) O 0.6282(3) 0.01246(14) 0.2212(3) 0.0140(9) Uani 1.00 1 d .
O(3) O 0.4340(4) -0.02073(16) 0.3004(3) 0.0236(11) Uani 1.00 1 d .
O(4) O 0.2519(4) 0.14111(15) 0.0453(3) 0.0196(10) Uani 1.00 1 d .
O(5) O 0.4344(3) 0.19593(15) -0.0104(3) 0.0147(9) Uani 1.00 1 d .
O(6) O 0.1855(4) 0.23057(15) -0.0102(3) 0.0207(10) Uani 1.00 1 d .
N(1) N 0.5729(4) 0.11924(18) 0.1729(3) 0.0130(10) Uani 1.00 1 d .
C(1) C 0.5750(6) 0.1819(2) 0.4386(4) 0.0163(13) Uani 1.00 1 d .
C(2) C 0.6104(6) 0.2133(2) 0.3560(4) 0.0160(13) Uani 1.00 1 d .
C(3) C 0.7726(6) 0.2087(2) 0.3676(4) 0.0167(13) Uani 1.00 1 d .
C(4) C 0.8395(6) 0.1768(2) 0.4644(4) 0.0162(13) Uani 1.00 1 d .
C(5) C 0.7182(6) 0.1596(2) 0.5054(4) 0.0157(13) Uani 1.00 1 d .
C(6) C 0.4240(6) 0.1733(2) 0.4585(5) 0.0243(16) Uani 1.00 1 d .
C(7) C 0.5016(6) 0.2439(2) 0.2692(5) 0.0223(15) Uani 1.00 1 d .
C(8) C 0.8563(6) 0.2401(2) 0.3049(4) 0.0224(15) Uani 1.00 1 d .
C(9) C 1.0064(6) 0.1654(2) 0.5103(5) 0.0240(15) Uani 1.00 1 d .
C(10) C 0.7312(7) 0.1254(2) 0.6025(5) 0.0237(15) Uani 1.00 1 d .
C(11) C 0.8161(5) 0.0310(2) 0.0478(4) 0.0145(13) Uani 1.00 1 d .
C(12) C 0.9492(5) 0.0323(2) 0.1440(4) 0.0161(13) Uani 1.00 1 d .
C(13) C 0.9957(5) 0.0847(2) 0.1643(4) 0.0151(13) Uani 1.00 1 d .
C(14) C 0.8884(5) 0.1170(2) 0.0843(4) 0.0135(12) Uani 1.00 1 d .
C(15) C 0.7811(5) 0.0823(2) 0.0095(4) 0.0142(12) Uani 1.00 1 d .
C(16) C 0.7331(6) -0.0175(2) 0.0006(4) 0.0203(14) Uani 1.00 1 d .
C(17) C 1.0262(6) -0.0145(2) 0.2054(5) 0.0228(15) Uani 1.00 1 d .
C(18) C 1.1289(5) 0.1044(2) 0.2522(4) 0.0209(15) Uani 1.00 1 d .
C(19) C 0.8994(6) 0.1740(2) 0.0680(4) 0.0182(14) Uani 1.00 1 d .
C(20) C 0.6563(6) 0.0994(2) -0.0887(4) 0.0239(15) Uani 1.00 1 d .
C(21) C 0.7145(6) -0.0204(2) 0.4234(5) 0.0248(15) Uani 1.00 1 d .
C(22) C 0.1946(6) 0.1642(2) -0.1586(4) 0.0201(14) Uani 1.00 1 d .
H(1) H 0.8280 0.0980 0.3070 0.038 Uiso 1.00 1 c R
H(2) H 0.4811 0.0999 0.1585 0.016 Uiso 1.00 1 c R
H(3) H 0.5574 0.1487 0.1265 0.016 Uiso 1.00 1 c R
H(4) H 0.4366 0.1519 0.5211 0.030 Uiso 1.00 1 c R
H(5) H 0.3819 0.2055 0.4708 0.030 Uiso 1.00 1 c R
H(6) H 0.3574 0.1569 0.3964 0.030 Uiso 1.00 1 c R
H(7) H 0.4010 0.2391 0.2748 0.026 Uiso 1.00 1 c R
H(8) H 0.5278 0.2794 0.2781 0.026 Uiso 1.00 1 c R
H(9) H 0.5065 0.2326 0.1992 0.026 Uiso 1.00 1 c R
H(10) H 0.7854 0.2609 0.2532 0.028 Uiso 1.00 1 c R
H(11) H 0.9282 0.2617 0.3540 0.028 Uiso 1.00 1 c R
H(12) H 0.9080 0.2180 0.2675 0.028 Uiso 1.00 1 c R
H(13) H 1.0624 0.1833 0.4691 0.028 Uiso 1.00 1 c R
H(14) H 1.0387 0.1766 0.5844 0.028 Uiso 1.00 1 c R
H(15) H 1.0236 0.1294 0.5070 0.028 Uiso 1.00 1 c R
H(16) H 0.8344 0.1152 0.6326 0.029 Uiso 1.00 1 c R
H(17) H 0.6977 0.1437 0.6561 0.029 Uiso 1.00 1 c R
H(18) H 0.6696 0.0956 0.5805 0.029 Uiso 1.00 1 c R
H(19) H 0.6488 -0.0091 -0.0602 0.025 Uiso 1.00 1 c R
H(20) H 0.8001 -0.0399 -0.0228 0.025 Uiso 1.00 1 c R
H(21) H 0.6977 -0.0342 0.0553 0.025 Uiso 1.00 1 c R
H(22) H 0.9747 -0.0449 0.1727 0.029 Uiso 1.00 1 c R
H(23) H 1.1290 -0.0157 0.2030 0.029 Uiso 1.00 1 c R
H(24) H 1.0238 -0.0125 0.2796 0.029 Uiso 1.00 1 c R
H(25) H 1.1782 0.0764 0.2963 0.026 Uiso 1.00 1 c R
H(26) H 1.1985 0.1208 0.2198 0.026 Uiso 1.00 1 c R
H(27) H 1.0948 0.1285 0.2964 0.026 Uiso 1.00 1 c R
H(28) H 0.9822 0.1876 0.1241 0.023 Uiso 1.00 1 c R
H(29) H 0.9155 0.1804 -0.0015 0.023 Uiso 1.00 1 c R
H(30) H 0.8074 0.1901 0.0712 0.023 Uiso 1.00 1 c R
H(31) H 0.6619 0.1358 -0.0968 0.028 Uiso 1.00 1 c R
H(32) H 0.6679 0.0828 -0.1525 0.028 Uiso 1.00 1 c R
H(33) H 0.5602 0.0906 -0.0788 0.028 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
Ir(2) Ir(1) O(1) 85.15(10) yes
Ir(2) Ir(1) N(1) 46.65(12) yes
Ir(2) Ir(1) C(1) 170.54(12) yes
Ir(2) Ir(1) C(2) 136.51(16) yes
Ir(2) Ir(1) C(3) 115.36(17) yes
Ir(2) Ir(1) C(4) 122.21(16) yes
Ir(2) Ir(1) C(5) 150.14(14) yes
O(1) Ir(1) N(1) 82.80(16) yes
O(1) Ir(1) C(1) 94.48(18) yes
O(1) Ir(1) C(2) 127.11(18) yes
O(1) Ir(1) C(3) 159.0(2) yes
O(1) Ir(1) C(4) 126.19(18) yes
O(1) Ir(1) C(5) 94.47(18) yes
N(1) Ir(1) C(1) 123.90(18) yes
N(1) Ir(1) C(2) 103.27(18) yes
N(1) Ir(1) C(3) 114.00(19) yes
N(1) Ir(1) C(4) 150.5(2) yes
N(1) Ir(1) C(5) 162.96(19) yes
C(1) Ir(1) C(2) 38.6(2) yes
C(1) Ir(1) C(3) 66.1(2) yes
C(1) Ir(1) C(4) 65.4(2) yes
C(1) Ir(1) C(5) 39.32(19) yes
C(2) Ir(1) C(3) 39.6(2) yes
C(2) Ir(1) C(4) 65.64(19) yes
C(2) Ir(1) C(5) 65.0(2) yes
C(3) Ir(1) C(4) 39.9(2) yes
C(3) Ir(1) C(5) 65.7(2) yes
C(4) Ir(1) C(5) 38.2(2) yes
Ir(1) Ir(2) O(2) 85.12(10) yes
Ir(1) Ir(2) N(1) 46.90(11) yes
Ir(1) Ir(2) C(11) 176.42(13) yes
Ir(1) Ir(2) C(12) 143.83(13) yes
Ir(1) Ir(2) C(13) 118.62(14) yes
Ir(1) Ir(2) C(14) 116.35(15) yes
Ir(1) Ir(2) C(15) 141.60(14) yes
O(2) Ir(2) N(1) 82.92(16) yes
O(2) Ir(2) C(11) 92.56(18) yes
O(2) Ir(2) C(12) 99.97(18) yes
O(2) Ir(2) C(13) 135.00(17) yes
O(2) Ir(2) C(14) 158.10(17) yes
O(2) Ir(2) C(15) 119.95(16) yes
N(1) Ir(2) C(11) 130.15(17) yes
N(1) Ir(2) C(12) 168.77(19) yes
N(1) Ir(2) C(13) 141.68(19) yes
N(1) Ir(2) C(14) 108.07(19) yes
N(1) Ir(2) C(15) 103.94(18) yes
C(11) Ir(2) C(12) 39.31(18) yes
C(11) Ir(2) C(13) 64.91(19) yes
C(11) Ir(2) C(14) 65.8(2) yes
C(11) Ir(2) C(15) 38.2(2) yes
C(12) Ir(2) C(13) 38.1(2) yes
C(12) Ir(2) C(14) 65.8(2) yes
C(12) Ir(2) C(15) 65.2(2) yes
C(13) Ir(2) C(14) 39.67(19) yes
C(13) Ir(2) C(15) 65.59(19) yes
C(14) Ir(2) C(15) 39.90(19) yes
O(1) S(1) O(2) 112.8(2) yes
O(1) S(1) O(3) 115.0(2) yes
O(1) S(1) C(21) 103.8(2) yes
O(2) S(1) O(3) 114.6(2) yes
O(2) S(1) C(21) 103.8(2) yes
O(3) S(1) C(21) 105.2(2) yes
O(4) S(2) O(5) 114.8(2) yes
O(4) S(2) O(6) 115.5(2) yes
O(4) S(2) C(22) 102.5(2) yes
O(5) S(2) O(6) 115.1(2) yes
O(5) S(2) C(22) 103.7(2) yes
O(6) S(2) C(22) 102.7(2) yes
Ir(1) O(1) S(1) 127.2(2) yes
Ir(2) O(2) S(1) 126.8(2) yes
Ir(1) N(1) Ir(2) 86.45(14) yes
Ir(1) C(1) C(2) 70.5(3) yes
Ir(1) C(1) C(5) 70.3(3) yes
Ir(1) C(1) C(6) 125.8(3) yes
C(2) C(1) C(5) 107.4(4) yes
C(2) C(1) C(6) 128.3(4) yes
C(5) C(1) C(6) 124.3(5) yes
Ir(1) C(2) C(1) 70.9(3) yes
Ir(1) C(2) C(3) 68.2(3) yes
Ir(1) C(2) C(7) 124.4(3) yes
C(1) C(2) C(3) 108.2(4) yes
C(1) C(2) C(7) 127.0(5) yes
C(3) C(2) C(7) 124.7(5) yes
Ir(1) C(3) C(2) 72.2(3) yes
Ir(1) C(3) C(4) 72.3(3) yes
Ir(1) C(3) C(8) 130.4(4) yes
C(2) C(3) C(4) 107.7(5) yes
C(2) C(3) C(8) 124.3(4) yes
C(4) C(3) C(8) 126.8(4) yes
Ir(1) C(4) C(3) 67.8(2) yes
Ir(1) C(4) C(5) 70.8(2) yes
Ir(1) C(4) C(9) 126.9(4) yes
C(3) C(4) C(5) 107.4(4) yes
C(3) C(4) C(9) 125.1(5) yes
C(5) C(4) C(9) 127.4(5) yes
Ir(1) C(5) C(1) 70.4(3) yes
Ir(1) C(5) C(4) 71.0(3) yes
Ir(1) C(5) C(10) 125.8(3) yes
C(1) C(5) C(4) 109.0(4) yes
C(1) C(5) C(10) 124.2(5) yes
C(4) C(5) C(10) 126.8(4) yes
Ir(2) C(11) C(12) 70.6(3) yes
Ir(2) C(11) C(15) 70.8(3) yes
Ir(2) C(11) C(16) 124.0(4) yes
C(12) C(11) C(15) 108.6(4) yes
C(12) C(11) C(16) 124.2(4) yes
C(15) C(11) C(16) 127.3(4) yes
Ir(2) C(12) C(11) 70.1(3) yes
Ir(2) C(12) C(13) 71.0(3) yes
Ir(2) C(12) C(17) 127.1(4) yes
C(11) C(12) C(13) 108.0(4) yes
C(11) C(12) C(17) 124.9(4) yes
C(13) C(12) C(17) 127.0(4) yes
Ir(2) C(13) C(12) 70.9(3) yes
Ir(2) C(13) C(14) 68.0(3) yes
Ir(2) C(13) C(18) 126.0(4) yes
C(12) C(13) C(14) 108.2(4) yes
C(12) C(13) C(18) 126.9(4) yes
C(14) C(13) C(18) 124.9(5) yes
Ir(2) C(14) C(13) 72.3(3) yes
Ir(2) C(14) C(15) 71.8(3) yes
Ir(2) C(14) C(19) 129.0(4) yes
C(13) C(14) C(15) 107.3(4) yes
C(13) C(14) C(19) 127.0(4) yes
C(15) C(14) C(19) 124.9(4) yes
Ir(2) C(15) C(11) 71.0(3) yes
Ir(2) C(15) C(14) 68.3(3) yes
Ir(2) C(15) C(20) 125.6(4) yes
C(11) C(15) C(14) 107.8(4) yes
C(11) C(15) C(20) 127.3(4) yes
C(14) C(15) C(20) 124.9(4) yes
S(1) C(21) F(1) 109.2(3) yes
S(1) C(21) F(2) 110.7(4) yes
S(1) C(21) F(3) 111.8(4) yes
F(1) C(21) F(2) 107.3(5) yes
F(1) C(21) F(3) 108.9(5) yes
F(2) C(21) F(3) 108.9(4) yes
S(2) C(22) F(4) 111.4(3) yes
S(2) C(22) F(5) 111.1(4) yes
S(2) C(22) F(6) 111.6(3) yes
F(4) C(22) F(5) 107.4(4) yes
F(4) C(22) F(6) 108.0(5) yes
F(5) C(22) F(6) 107.2(4) yes
Ir(2) Ir(1) H(1) 35.1 no
O(1) Ir(1) H(1) 92.7 no
N(1) Ir(1) H(1) 81.6 no
C(1) Ir(1) H(1) 154.2 no
C(2) Ir(1) H(1) 140.1 no
C(3) Ir(1) H(1) 101.8 no
C(4) Ir(1) H(1) 90.5 no
C(5) Ir(1) H(1) 115.4 no
Ir(1) Ir(2) H(1) 37.6 no
O(2) Ir(2) H(1) 93.1 no
N(1) Ir(2) H(1) 84.3 no
C(11) Ir(2) H(1) 145.5 no
C(12) Ir(2) H(1) 106.2 no
C(13) Ir(2) H(1) 87.6 no
C(14) Ir(2) H(1) 106.6 no
C(15) Ir(2) H(1) 146.5 no
Ir(1) N(1) H(2) 114.8 no
Ir(1) N(1) H(3) 115.0 no
Ir(2) N(1) H(2) 114.8 no
Ir(2) N(1) H(3) 114.9 no
H(2) N(1) H(3) 109.5 no
C(1) C(6) H(4) 109.3 no
C(1) C(6) H(5) 109.6 no
C(1) C(6) H(6) 109.5 no
H(4) C(6) H(5) 109.5 no
H(4) C(6) H(6) 109.5 no
H(5) C(6) H(6) 109.5 no
C(2) C(7) H(7) 109.6 no
C(2) C(7) H(8) 109.4 no
C(2) C(7) H(9) 109.4 no
H(7) C(7) H(8) 109.5 no
H(7) C(7) H(9) 109.5 no
H(8) C(7) H(9) 109.5 no
C(3) C(8) H(10) 109.0 no
C(3) C(8) H(11) 109.5 no
C(3) C(8) H(12) 109.9 no
H(10) C(8) H(11) 109.5 no
H(10) C(8) H(12) 109.5 no
H(11) C(8) H(12) 109.5 no
C(4) C(9) H(13) 109.7 no
C(4) C(9) H(14) 108.9 no
C(4) C(9) H(15) 109.8 no
H(13) C(9) H(14) 109.5 no
H(13) C(9) H(15) 109.5 no
H(14) C(9) H(15) 109.5 no
C(5) C(10) H(16) 109.6 no
C(5) C(10) H(17) 109.2 no
C(5) C(10) H(18) 109.6 no
H(16) C(10) H(17) 109.5 no
H(16) C(10) H(18) 109.5 no
H(17) C(10) H(18) 109.5 no
C(11) C(16) H(19) 109.7 no
C(11) C(16) H(20) 109.6 no
C(11) C(16) H(21) 109.1 no
H(19) C(16) H(20) 109.5 no
H(19) C(16) H(21) 109.5 no
H(20) C(16) H(21) 109.5 no
C(12) C(17) H(22) 109.7 no
C(12) C(17) H(23) 109.3 no
C(12) C(17) H(24) 109.4 no
H(22) C(17) H(23) 109.5 no
H(22) C(17) H(24) 109.5 no
H(23) C(17) H(24) 109.5 no
C(13) C(18) H(25) 109.4 no
C(13) C(18) H(26) 109.5 no
C(13) C(18) H(27) 109.4 no
H(25) C(18) H(26) 109.5 no
H(25) C(18) H(27) 109.5 no
H(26) C(18) H(27) 109.5 no
C(14) C(19) H(28) 109.4 no
C(14) C(19) H(29) 109.6 no
C(14) C(19) H(30) 109.4 no
H(28) C(19) H(29) 109.5 no
H(28) C(19) H(30) 109.5 no
H(29) C(19) H(30) 109.5 no
C(15) C(20) H(31) 109.3 no
C(15) C(20) H(32) 109.6 no
C(15) C(20) H(33) 109.5 no
H(31) C(20) H(32) 109.5 no
H(31) C(20) H(33) 109.5 no
H(32) C(20) H(33) 109.5 no
Ir(1) H(1) Ir(2) 107.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) Ir(2) 2.8188(3) yes
Ir(1) O(1) 2.234(3) yes
Ir(1) N(1) 2.062(4) yes
Ir(1) C(1) 2.177(6) yes
Ir(1) C(2) 2.171(5) yes
Ir(1) C(3) 2.116(5) yes
Ir(1) C(4) 2.178(4) yes
Ir(1) C(5) 2.175(5) yes
Ir(2) O(2) 2.240(3) yes
Ir(2) N(1) 2.054(4) yes
Ir(2) C(11) 2.172(5) yes
Ir(2) C(12) 2.179(5) yes
Ir(2) C(13) 2.180(5) yes
Ir(2) C(14) 2.121(5) yes
Ir(2) C(15) 2.169(5) yes
S(1) O(1) 1.461(3) yes
S(1) O(2) 1.467(4) yes
S(1) O(3) 1.422(4) yes
S(1) C(21) 1.837(5) yes
S(2) O(4) 1.447(4) yes
S(2) O(5) 1.453(3) yes
S(2) O(6) 1.448(4) yes
S(2) C(22) 1.828(5) yes
F(1) C(21) 1.331(7) yes
F(2) C(21) 1.313(8) yes
F(3) C(21) 1.309(7) yes
F(4) C(22) 1.337(7) yes
F(5) C(22) 1.341(6) yes
F(6) C(22) 1.340(7) yes
C(1) C(2) 1.435(8) yes
C(1) C(5) 1.464(7) yes
C(1) C(6) 1.488(8) yes
C(2) C(3) 1.453(7) yes
C(2) C(7) 1.489(7) yes
C(3) C(4) 1.465(7) yes
C(3) C(8) 1.493(9) yes
C(4) C(5) 1.423(8) yes
C(4) C(9) 1.502(7) yes
C(5) C(10) 1.495(8) yes
C(11) C(12) 1.463(6) yes
C(11) C(15) 1.421(7) yes
C(11) C(16) 1.502(7) yes
C(12) C(13) 1.423(7) yes
C(12) C(17) 1.506(8) yes
C(13) C(14) 1.461(6) yes
C(13) C(18) 1.492(6) yes
C(14) C(15) 1.465(6) yes
C(14) C(19) 1.497(7) yes
C(15) C(20) 1.502(7) yes
Ir(1) H(1) 1.801 no
Ir(2) H(1) 1.698 no
N(1) H(2) 0.950 no
N(1) H(3) 0.950 no
C(6) H(4) 0.950 no
C(6) H(5) 0.950 no
C(6) H(6) 0.950 no
C(7) H(7) 0.950 no
C(7) H(8) 0.950 no
C(7) H(9) 0.950 no
C(8) H(10) 0.950 no
C(8) H(11) 0.950 no
C(8) H(12) 0.950 no
C(9) H(13) 0.950 no
C(9) H(14) 0.950 no
C(9) H(15) 0.950 no
C(10) H(16) 0.950 no
C(10) H(17) 0.950 no
C(10) H(18) 0.950 no
C(16) H(19) 0.950 no
C(16) H(20) 0.950 no
C(16) H(21) 0.950 no
C(17) H(22) 0.950 no
C(17) H(23) 0.950 no
C(17) H(24) 0.950 no
C(18) H(25) 0.950 no
C(18) H(26) 0.950 no
C(18) H(27) 0.950 no
C(19) H(28) 0.950 no
C(19) H(29) 0.950 no
C(19) H(30) 0.950 no
C(20) H(31) 0.950 no
C(20) H(32) 0.950 no
C(20) H(33) 0.950 no
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
Ir(2) Ir(1) O(1) S(1) 11.0(2)
O(1) Ir(1) Ir(2) O(2) -0.19(11)
O(1) Ir(1) Ir(2) N(1) 84.7(2)
O(1) Ir(1) Ir(2) C(11) 50(2)
O(1) Ir(1) Ir(2) C(12) -100.4(2)
O(1) Ir(1) Ir(2) C(13) -139.82(18)
O(1) Ir(1) Ir(2) C(14) 175.27(16)
O(1) Ir(1) Ir(2) C(15) 134.2(2)
N(1) Ir(1) Ir(2) O(2) -84.86(19)
N(1) Ir(1) Ir(2) C(11) -35(2)
N(1) Ir(1) Ir(2) C(12) 174.9(3)
N(1) Ir(1) Ir(2) C(13) 135.5(2)
N(1) Ir(1) Ir(2) C(14) 90.6(2)
N(1) Ir(1) Ir(2) C(15) 49.5(2)
Ir(2) Ir(1) C(1) C(2) -63.4(10)
Ir(2) Ir(1) C(1) C(5) 179.0(7)
Ir(2) Ir(1) C(1) C(6) 60.3(11)
C(1) Ir(1) Ir(2) O(2) -88.3(9)
C(1) Ir(1) Ir(2) N(1) -3.5(9)
C(1) Ir(1) Ir(2) C(11) -39(2)
C(1) Ir(1) Ir(2) C(12) 171.4(9)
C(1) Ir(1) Ir(2) C(13) 132.0(9)
C(1) Ir(1) Ir(2) C(14) 87.1(9)
C(1) Ir(1) Ir(2) C(15) 46.0(9)
Ir(2) Ir(1) C(2) C(1) 167.7(2)
Ir(2) Ir(1) C(2) C(3) -72.7(3)
Ir(2) Ir(1) C(2) C(7) 45.3(5)
C(2) Ir(1) Ir(2) O(2) -142.4(2)
C(2) Ir(1) Ir(2) N(1) -57.6(2)
C(2) Ir(1) Ir(2) C(11) -93(2)
C(2) Ir(1) Ir(2) C(12) 117.4(3)
C(2) Ir(1) Ir(2) C(13) 78.0(2)
C(2) Ir(1) Ir(2) C(14) 33.0(2)
C(2) Ir(1) Ir(2) C(15) -8.1(2)
Ir(2) Ir(1) C(3) C(2) 133.4(2)
Ir(2) Ir(1) C(3) C(4) -110.7(3)
Ir(2) Ir(1) C(3) C(8) 13.1(5)
C(3) Ir(1) Ir(2) O(2) 175.25(16)
C(3) Ir(1) Ir(2) N(1) -99.9(2)
C(3) Ir(1) Ir(2) C(11) -135(2)
C(3) Ir(1) Ir(2) C(12) 75.0(3)
C(3) Ir(1) Ir(2) C(13) 35.6(2)
C(3) Ir(1) Ir(2) C(14) -9.3(2)
C(3) Ir(1) Ir(2) C(15) -50.4(2)
Ir(2) Ir(1) C(4) C(3) 92.0(3)
Ir(2) Ir(1) C(4) C(5) -149.0(2)
Ir(2) Ir(1) C(4) C(9) -26.1(5)
C(4) Ir(1) Ir(2) O(2) 130.12(19)
C(4) Ir(1) Ir(2) N(1) -145.0(2)
C(4) Ir(1) Ir(2) C(11) 180(2)
C(4) Ir(1) Ir(2) C(12) 29.9(3)
C(4) Ir(1) Ir(2) C(13) -9.5(2)
C(4) Ir(1) Ir(2) C(14) -54.4(2)
C(4) Ir(1) Ir(2) C(15) -95.5(2)
Ir(2) Ir(1) C(5) C(1) -179.7(2)
Ir(2) Ir(1) C(5) C(4) 61.1(4)
Ir(2) Ir(1) C(5) C(10) -61.0(6)
C(5) Ir(1) Ir(2) O(2) 90.4(3)
C(5) Ir(1) Ir(2) N(1) 175.2(3)
C(5) Ir(1) Ir(2) C(11) 140(2)
C(5) Ir(1) Ir(2) C(12) -9.9(4)
C(5) Ir(1) Ir(2) C(13) -49.3(3)
C(5) Ir(1) Ir(2) C(14) -94.2(3)
C(5) Ir(1) Ir(2) C(15) -135.3(3)
O(1) Ir(1) N(1) Ir(2) -90.12(15)
N(1) Ir(1) O(1) S(1) 57.9(2)
O(1) Ir(1) C(1) C(2) -150.8(2)
O(1) Ir(1) C(1) C(5) 91.6(3)
O(1) Ir(1) C(1) C(6) -27.1(4)
C(1) Ir(1) O(1) S(1) -178.5(2)
O(1) Ir(1) C(2) C(1) 37.6(3)
O(1) Ir(1) C(2) C(3) 157.3(2)
O(1) Ir(1) C(2) C(7) -84.8(5)
C(2) Ir(1) O(1) S(1) 159.1(2)
O(1) Ir(1) C(3) C(2) -59.4(5)
O(1) Ir(1) C(3) C(4) 56.6(5)
O(1) Ir(1) C(3) C(8) -179.7(3)
C(3) Ir(1) O(1) S(1) -157.4(3)
O(1) Ir(1) C(4) C(3) -158.3(3)
O(1) Ir(1) C(4) C(5) -39.3(3)
O(1) Ir(1) C(4) C(9) 83.6(5)
C(4) Ir(1) O(1) S(1) -115.9(2)
O(1) Ir(1) C(5) C(1) -91.6(3)
O(1) Ir(1) C(5) C(4) 149.2(3)
O(1) Ir(1) C(5) C(10) 27.0(4)
C(5) Ir(1) O(1) S(1) -139.0(2)
N(1) Ir(1) C(1) C(2) -66.5(3)
N(1) Ir(1) C(1) C(5) 175.9(2)
N(1) Ir(1) C(1) C(6) 57.2(5)
C(1) Ir(1) N(1) Ir(2) 179.31(18)
N(1) Ir(1) C(2) C(1) 128.6(2)
N(1) Ir(1) C(2) C(3) -111.8(3)
N(1) Ir(1) C(2) C(7) 6.2(5)
C(2) Ir(1) N(1) Ir(2) 143.36(19)
N(1) Ir(1) C(3) C(2) 81.7(3)
N(1) Ir(1) C(3) C(4) -162.3(3)
N(1) Ir(1) C(3) C(8) -38.6(5)
C(3) Ir(1) N(1) Ir(2) 103.0(2)
N(1) Ir(1) C(4) C(3) 34.3(5)
N(1) Ir(1) C(4) C(5) 153.3(3)
N(1) Ir(1) C(4) C(9) -83.8(6)
C(4) Ir(1) N(1) Ir(2) 79.7(4)
N(1) Ir(1) C(5) C(1) -11.6(8)
N(1) Ir(1) C(5) C(4) -130.8(6)
N(1) Ir(1) C(5) C(10) 107.0(7)
C(5) Ir(1) N(1) Ir(2) -171.9(5)
C(1) Ir(1) C(2) C(3) 119.7(4)
C(1) Ir(1) C(2) C(7) -122.4(6)
C(2) Ir(1) C(1) C(5) -117.6(4)
C(2) Ir(1) C(1) C(6) 123.7(5)
C(1) Ir(1) C(3) C(2) -36.3(3)
C(1) Ir(1) C(3) C(4) 79.6(3)
C(1) Ir(1) C(3) C(8) -156.6(5)
C(3) Ir(1) C(1) C(2) 37.3(2)
C(3) Ir(1) C(1) C(5) -80.3(3)
C(3) Ir(1) C(1) C(6) 161.0(5)
C(1) Ir(1) C(4) C(3) -81.5(3)
C(1) Ir(1) C(4) C(5) 37.5(3)
C(1) Ir(1) C(4) C(9) 160.4(5)
C(4) Ir(1) C(1) C(2) 81.2(3)
C(4) Ir(1) C(1) C(5) -36.4(3)
C(4) Ir(1) C(1) C(6) -155.1(5)
C(1) Ir(1) C(5) C(4) -119.2(4)
C(1) Ir(1) C(5) C(10) 118.6(6)
C(5) Ir(1) C(1) C(2) 117.6(4)
C(5) Ir(1) C(1) C(6) -118.7(6)
C(2) Ir(1) C(3) C(4) 116.0(4)
C(2) Ir(1) C(3) C(8) -120.3(5)
C(3) Ir(1) C(2) C(1) -119.7(4)
C(3) Ir(1) C(2) C(7) 117.9(6)
C(2) Ir(1) C(4) C(3) -39.0(3)
C(2) Ir(1) C(4) C(5) 80.0(3)
C(2) Ir(1) C(4) C(9) -157.1(6)
C(4) Ir(1) C(2) C(1) -80.4(3)
C(4) Ir(1) C(2) C(3) 39.2(3)
C(4) Ir(1) C(2) C(7) 157.2(5)
C(2) Ir(1) C(5) C(1) 37.5(3)
C(2) Ir(1) C(5) C(4) -81.7(3)
C(2) Ir(1) C(5) C(10) 156.1(5)
C(5) Ir(1) C(2) C(1) -38.3(2)
C(5) Ir(1) C(2) C(3) 81.4(3)
C(5) Ir(1) C(2) C(7) -160.6(5)
C(3) Ir(1) C(4) C(5) 119.0(4)
C(3) Ir(1) C(4) C(9) -118.1(6)
C(4) Ir(1) C(3) C(2) -116.0(4)
C(4) Ir(1) C(3) C(8) 123.7(6)
C(3) Ir(1) C(5) C(1) 81.3(3)
C(3) Ir(1) C(5) C(4) -38.0(3)
C(3) Ir(1) C(5) C(10) -160.1(5)
C(5) Ir(1) C(3) C(2) -79.6(3)
C(5) Ir(1) C(3) C(4) 36.4(3)
C(5) Ir(1) C(3) C(8) 160.1(5)
C(4) Ir(1) C(5) C(1) 119.2(4)
C(4) Ir(1) C(5) C(10) -122.1(6)
C(5) Ir(1) C(4) C(3) -119.0(4)
C(5) Ir(1) C(4) C(9) 122.9(6)
Ir(1) Ir(2) O(2) S(1) -10.4(2)
Ir(1) Ir(2) C(11) C(12) -152(2)
Ir(1) Ir(2) C(11) C(15) 89(2)
Ir(1) Ir(2) C(11) C(16) -33(2)
Ir(1) Ir(2) C(12) C(11) 177.2(2)
Ir(1) Ir(2) C(12) C(13) -64.6(4)
Ir(1) Ir(2) C(12) C(17) 58.0(5)
Ir(1) Ir(2) C(13) C(12) 142.6(2)
Ir(1) Ir(2) C(13) C(14) -97.7(2)
Ir(1) Ir(2) C(13) C(18) 20.3(5)
Ir(1) Ir(2) C(14) C(13) 103.9(2)
Ir(1) Ir(2) C(14) C(15) -140.5(2)
Ir(1) Ir(2) C(14) C(19) -19.8(4)
Ir(1) Ir(2) C(15) C(11) -174.2(2)
Ir(1) Ir(2) C(15) C(14) 66.7(3)
Ir(1) Ir(2) C(15) C(20) -51.5(5)
O(2) Ir(2) N(1) Ir(1) 89.93(15)
N(1) Ir(2) O(2) S(1) -57.5(2)
O(2) Ir(2) C(11) C(12) -102.6(3)
O(2) Ir(2) C(11) C(15) 138.7(2)
O(2) Ir(2) C(11) C(16) 16.1(4)
C(11) Ir(2) O(2) S(1) 172.3(2)
O(2) Ir(2) C(12) C(11) 81.8(3)
O(2) Ir(2) C(12) C(13) -160.0(2)
O(2) Ir(2) C(12) C(17) -37.4(4)
C(12) Ir(2) O(2) S(1) 133.4(2)
O(2) Ir(2) C(13) C(12) 28.5(4)
O(2) Ir(2) C(13) C(14) 148.2(2)
O(2) Ir(2) C(13) C(18) -93.8(5)
C(13) Ir(2) O(2) S(1) 116.1(2)
O(2) Ir(2) C(14) C(13) -88.3(4)
O(2) Ir(2) C(14) C(15) 27.3(5)
O(2) Ir(2) C(14) C(19) 148.0(3)
C(14) Ir(2) O(2) S(1) -179.5(3)
O(2) Ir(2) C(15) C(11) -49.6(3)
O(2) Ir(2) C(15) C(14) -168.6(2)
O(2) Ir(2) C(15) C(20) 73.2(5)
C(15) Ir(2) O(2) S(1) -159.6(2)
N(1) Ir(2) C(11) C(12) 174.5(3)
N(1) Ir(2) C(11) C(15) 55.8(3)
N(1) Ir(2) C(11) C(16) -66.8(4)
C(11) Ir(2) N(1) Ir(1) 177.31(19)
N(1) Ir(2) C(12) C(11) -22.2(11)
N(1) Ir(2) C(12) C(13) 96.0(10)
N(1) Ir(2) C(12) C(17) -141.4(8)
C(12) Ir(2) N(1) Ir(1) -164.4(9)
N(1) Ir(2) C(13) C(12) -161.8(3)
N(1) Ir(2) C(13) C(14) -42.1(4)
N(1) Ir(2) C(13) C(18) 75.9(5)
C(13) Ir(2) N(1) Ir(1) -82.8(3)
N(1) Ir(2) C(14) C(13) 154.1(2)
N(1) Ir(2) C(14) C(15) -90.3(3)
N(1) Ir(2) C(14) C(19) 30.3(4)
C(14) Ir(2) N(1) Ir(1) -109.52(18)
N(1) Ir(2) C(15) C(11) -139.4(2)
N(1) Ir(2) C(15) C(14) 101.6(3)
N(1) Ir(2) C(15) C(20) -16.6(5)
C(15) Ir(2) N(1) Ir(1) -150.89(17)
C(11) Ir(2) C(12) C(13) 118.2(4)
C(11) Ir(2) C(12) C(17) -119.2(5)
C(12) Ir(2) C(11) C(15) -118.7(4)
C(12) Ir(2) C(11) C(16) 118.7(5)
C(11) Ir(2) C(13) C(12) -38.0(3)
C(11) Ir(2) C(13) C(14) 81.7(3)
C(11) Ir(2) C(13) C(18) -160.3(5)
C(13) Ir(2) C(11) C(12) 36.9(3)
C(13) Ir(2) C(11) C(15) -81.8(3)
C(13) Ir(2) C(11) C(16) 155.6(4)
C(11) Ir(2) C(14) C(13) -79.3(3)
C(11) Ir(2) C(14) C(15) 36.4(2)
C(11) Ir(2) C(14) C(19) 157.0(4)
C(14) Ir(2) C(11) C(12) 80.7(3)
C(14) Ir(2) C(11) C(15) -37.9(2)
C(14) Ir(2) C(11) C(16) -160.5(4)
C(11) Ir(2) C(15) C(14) -119.0(4)
C(11) Ir(2) C(15) C(20) 122.8(5)
C(15) Ir(2) C(11) C(12) 118.7(4)
C(15) Ir(2) C(11) C(16) -122.6(5)
C(12) Ir(2) C(13) C(14) 119.7(4)
C(12) Ir(2) C(13) C(18) -122.3(6)
C(13) Ir(2) C(12) C(11) -118.2(4)
C(13) Ir(2) C(12) C(17) 122.5(5)
C(12) Ir(2) C(14) C(13) -36.0(3)
C(12) Ir(2) C(14) C(15) 79.7(3)
C(12) Ir(2) C(14) C(19) -159.7(4)
C(14) Ir(2) C(12) C(11) -80.8(3)
C(14) Ir(2) C(12) C(13) 37.5(3)
C(14) Ir(2) C(12) C(17) 160.0(5)
C(12) Ir(2) C(15) C(11) 37.8(2)
C(12) Ir(2) C(15) C(14) -81.3(3)
C(12) Ir(2) C(15) C(20) 160.5(5)
C(15) Ir(2) C(12) C(11) -36.7(3)
C(15) Ir(2) C(12) C(13) 81.5(3)
C(15) Ir(2) C(12) C(17) -155.9(5)
C(13) Ir(2) C(14) C(15) 115.7(4)
C(13) Ir(2) C(14) C(19) -123.7(5)
C(14) Ir(2) C(13) C(12) -119.7(4)
C(14) Ir(2) C(13) C(18) 118.0(6)
C(13) Ir(2) C(15) C(11) 79.8(3)
C(13) Ir(2) C(15) C(14) -39.2(3)
C(13) Ir(2) C(15) C(20) -157.4(5)
C(15) Ir(2) C(13) C(12) -80.3(3)
C(15) Ir(2) C(13) C(14) 39.4(3)
C(15) Ir(2) C(13) C(18) 157.4(5)
C(14) Ir(2) C(15) C(11) 119.0(4)
C(14) Ir(2) C(15) C(20) -118.2(6)
C(15) Ir(2) C(14) C(13) -115.7(4)
C(15) Ir(2) C(14) C(19) 120.6(5)
O(1) S(1) O(2) Ir(2) 19.4(2)
O(2) S(1) O(1) Ir(1) -19.8(3)
O(3) S(1) O(1) Ir(1) -153.7(2)
O(1) S(1) C(21) F(1) -179.1(4)
O(1) S(1) C(21) F(2) 63.1(4)
O(1) S(1) C(21) F(3) -58.5(5)
C(21) S(1) O(1) Ir(1) 91.9(3)
O(3) S(1) O(2) Ir(2) 153.6(2)
O(2) S(1) C(21) F(1) -60.9(5)
O(2) S(1) C(21) F(2) -178.8(4)
O(2) S(1) C(21) F(3) 59.6(5)
C(21) S(1) O(2) Ir(2) -92.3(2)
O(3) S(1) C(21) F(1) 59.8(5)
O(3) S(1) C(21) F(2) -58.1(4)
O(3) S(1) C(21) F(3) -179.7(4)
O(4) S(2) C(22) F(4) 171.3(3)
O(4) S(2) C(22) F(5) 51.6(4)
O(4) S(2) C(22) F(6) -67.9(4)
O(5) S(2) C(22) F(4) -68.9(4)
O(5) S(2) C(22) F(5) 171.4(3)
O(5) S(2) C(22) F(6) 51.9(4)
O(6) S(2) C(22) F(4) 51.2(4)
O(6) S(2) C(22) F(5) -68.5(4)
O(6) S(2) C(22) F(6) 172.0(4)
Ir(1) C(1) C(2) C(3) -58.1(3)
Ir(1) C(1) C(2) C(7) 119.3(5)
Ir(1) C(1) C(5) C(4) 60.8(3)
Ir(1) C(1) C(5) C(10) -120.6(5)
C(2) C(1) C(5) Ir(1) -61.1(3)
C(2) C(1) C(5) C(4) -0.3(6)
C(2) C(1) C(5) C(10) 178.3(5)
C(5) C(1) C(2) Ir(1) 60.9(3)
C(5) C(1) C(2) C(3) 2.8(6)
C(5) C(1) C(2) C(7) -179.8(4)
C(6) C(1) C(2) Ir(1) -120.7(5)
C(6) C(1) C(2) C(3) -178.9(5)
C(6) C(1) C(2) C(7) -1.5(9)
C(6) C(1) C(5) Ir(1) 120.5(5)
C(6) C(1) C(5) C(4) -178.7(5)
C(6) C(1) C(5) C(10) -0.1(6)
Ir(1) C(2) C(3) C(4) -64.1(3)
Ir(1) C(2) C(3) C(8) 127.3(5)
C(1) C(2) C(3) Ir(1) 59.9(3)
C(1) C(2) C(3) C(4) -4.2(6)
C(1) C(2) C(3) C(8) -172.9(5)
C(7) C(2) C(3) Ir(1) -117.6(5)
C(7) C(2) C(3) C(4) 178.3(5)
C(7) C(2) C(3) C(8) 9.7(8)
Ir(1) C(3) C(4) C(5) -60.0(3)
Ir(1) C(3) C(4) C(9) 120.4(5)
C(2) C(3) C(4) Ir(1) 64.0(3)
C(2) C(3) C(4) C(5) 4.0(6)
C(2) C(3) C(4) C(9) -175.6(5)
C(8) C(3) C(4) Ir(1) -127.7(6)
C(8) C(3) C(4) C(5) 172.3(5)
C(8) C(3) C(4) C(9) -7.3(9)
Ir(1) C(4) C(5) C(1) -60.4(3)
Ir(1) C(4) C(5) C(10) 121.0(5)
C(3) C(4) C(5) Ir(1) 58.1(3)
C(3) C(4) C(5) C(1) -2.3(6)
C(3) C(4) C(5) C(10) 179.1(5)
C(9) C(4) C(5) Ir(1) -122.3(6)
C(9) C(4) C(5) C(1) 177.3(5)
C(9) C(4) C(5) C(10) -1.3(9)
Ir(2) C(11) C(12) C(13) -61.1(4)
Ir(2) C(11) C(12) C(17) 121.9(6)
Ir(2) C(11) C(15) C(14) 58.5(4)
Ir(2) C(11) C(15) C(20) -120.8(6)
C(12) C(11) C(15) Ir(2) -60.8(4)
C(12) C(11) C(15) C(14) -2.3(6)
C(12) C(11) C(15) C(20) 178.4(6)
C(15) C(11) C(12) Ir(2) 60.9(4)
C(15) C(11) C(12) C(13) -0.2(5)
C(15) C(11) C(12) C(17) -177.1(5)
C(16) C(11) C(12) Ir(2) -118.6(6)
C(16) C(11) C(12) C(13) -179.7(5)
C(16) C(11) C(12) C(17) 3.4(9)
C(16) C(11) C(15) Ir(2) 118.6(6)
C(16) C(11) C(15) C(14) 177.2(5)
C(16) C(11) C(15) C(20) -2.1(10)
Ir(2) C(12) C(13) C(14) -58.0(4)
Ir(2) C(12) C(13) C(18) 121.3(6)
C(11) C(12) C(13) Ir(2) 60.6(4)
C(11) C(12) C(13) C(14) 2.6(6)
C(11) C(12) C(13) C(18) -178.2(5)
C(17) C(12) C(13) Ir(2) -122.6(6)
C(17) C(12) C(13) C(14) 179.4(6)
C(17) C(12) C(13) C(18) -1.3(10)
Ir(2) C(13) C(14) C(15) -63.8(4)
Ir(2) C(13) C(14) C(19) 125.9(6)
C(12) C(13) C(14) Ir(2) 59.8(4)
C(12) C(13) C(14) C(15) -4.0(6)
C(12) C(13) C(14) C(19) -174.3(5)
C(18) C(13) C(14) Ir(2) -119.5(6)
C(18) C(13) C(14) C(15) 176.8(5)
C(18) C(13) C(14) C(19) 6.5(10)
Ir(2) C(14) C(15) C(11) -60.3(4)
Ir(2) C(14) C(15) C(20) 119.1(6)
C(13) C(14) C(15) Ir(2) 64.1(4)
C(13) C(14) C(15) C(11) 3.8(6)
C(13) C(14) C(15) C(20) -176.8(5)
C(19) C(14) C(15) Ir(2) -125.3(6)
C(19) C(14) C(15) C(11) 174.4(5)
C(19) C(14) C(15) C(20) -6.2(9)
