#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/12/4341215.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_4341215
loop_
_publ_author_name
'Bohle, D. Scott'
'Chua, Zhijie'
_publ_section_title
;
 Activation of nitrogen brønsted acids: synthesis and reactivity of a
 new class of nitrogen Acid complexes.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11160
_journal_page_last               11172
_journal_paper_doi               10.1021/ic5017033
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '2(C40 H33 Cl Ir N2 P2), C2 F6 O6 S2'
_chemical_formula_sum            'C20.5 H16.5 Cl0.5 F1.5 Ir0.5 N O1.5 P S0.5'
_chemical_formula_weight         490.17
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-05-31 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.498(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.380(8)
_cell_length_b                   23.239(19)
_cell_length_c                   10.248(8)
_cell_measurement_reflns_used    1870
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.19
_cell_measurement_theta_min      2.35
_cell_volume                     2224(3)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1637
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16465
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.230
_exptl_absorpt_correction_T_max  0.7383
_exptl_absorpt_correction_T_min  0.2950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.510
_refine_diff_density_min         -2.994
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     709
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1268P)²+6.1039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                2746
_reflns_number_total             4256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5017033_si_007.cif
_cod_data_source_block           zj41mabs
_cod_depositor_comments
'Adding full bibliography for 4341213--4341219.cif.'
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum
'C20.50 H16.50 Cl0.50 F1.50 Ir0.50 N O1.50 P S0.50'
_cod_database_code               4341215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
_atom_site_disorder_group
Ir1 Ir 0.62064(9) 0.7500 0.97833(8) 0.0265(3) Uani 1 2 d SU .
Cl1 Cl 0.5293(5) 0.7500 1.1907(5) 0.0300(11) Uani 1 2 d SU .
P1 P 0.5940(4) 0.64781(15) 0.9866(4) 0.0286(8) Uani 1 1 d U .
N1 N 0.6715(17) 0.7500 0.7946(16) 0.032(3) Uani 1 2 d SU .
N2 N 0.8504(17) 0.7500 1.0529(13) 0.024(3) Uani 1 2 d SU .
C1 C 0.691(2) 0.7500 0.682(2) 0.045(5) Uani 1 2 d SU .
C2 C 0.707(3) 0.7500 0.533(2) 0.071(8) Uani 1 2 d SU .
C3 C 0.976(2) 0.7500 1.0937(17) 0.023(4) Uani 1 2 d SU .
C4 C 1.120(2) 0.7500 1.149(2) 0.052(6) Uani 1 2 d SU .
H4A H 1.1828 0.7500 1.0800 0.077 Uiso 1 2 calc SR .
H4B H 1.1381 0.7163 1.2022 0.077 Uiso 0.50 1 calc PR .
H4C H 1.1381 0.7837 1.2022 0.077 Uiso 0.50 1 calc PR .
C10 C 0.4058(14) 0.6288(6) 1.0083(14) 0.032(3) Uani 1 1 d U .
C11 C 0.2965(15) 0.6490(6) 0.9175(15) 0.036(3) Uani 1 1 d U .
H11A H 0.3200 0.6724 0.8491 0.043 Uiso 1 1 calc R .
C12 C 0.1513(16) 0.6349(7) 0.9267(17) 0.047(3) Uani 1 1 d U .
H12A H 0.0809 0.6484 0.8641 0.056 Uiso 1 1 calc R .
C13 C 0.1129(17) 0.5998(7) 1.0325(18) 0.050(4) Uani 1 1 d U .
H13A H 0.0177 0.5901 1.0395 0.060 Uiso 1 1 calc R .
C14 C 0.2217(17) 0.5801(7) 1.1253(18) 0.052(4) Uani 1 1 d U .
H14A H 0.1968 0.5578 1.1950 0.062 Uiso 1 1 calc R .
C15 C 0.3678(16) 0.5932(6) 1.1167(15) 0.036(3) Uani 1 1 d U .
H15A H 0.4381 0.5793 1.1790 0.043 Uiso 1 1 calc R .
C20 C 0.6302(15) 0.6071(6) 0.8371(14) 0.031(3) Uani 1 1 d U .
C21 C 0.5375(16) 0.5658(6) 0.7753(14) 0.034(3) Uani 1 1 d U .
H21A H 0.4485 0.5602 0.8062 0.041 Uiso 1 1 calc R .
C22 C 0.5736(17) 0.5330(7) 0.6697(15) 0.042(3) Uani 1 1 d U .
H22A H 0.5098 0.5059 0.6315 0.051 Uiso 1 1 calc R .
C23 C 0.7070(17) 0.5413(7) 0.6215(14) 0.043(3) Uani 1 1 d U .
H23A H 0.7315 0.5190 0.5516 0.051 Uiso 1 1 calc R .
C24 C 0.8054(17) 0.5830(6) 0.6773(14) 0.038(3) Uani 1 1 d U .
H24A H 0.8932 0.5887 0.6441 0.045 Uiso 1 1 calc R .
C25 C 0.7655(14) 0.6161(6) 0.7862(14) 0.032(3) Uani 1 1 d U .
H25A H 0.8282 0.6436 0.8243 0.038 Uiso 1 1 calc R .
C30 C 0.7067(15) 0.6084(6) 1.1151(13) 0.030(3) Uani 1 1 d U .
C31 C 0.7324(16) 0.5481(6) 1.1060(15) 0.036(3) Uani 1 1 d U .
H31A H 0.6894 0.5272 1.0355 0.043 Uiso 1 1 calc R .
C32 C 0.8237(16) 0.5202(6) 1.2048(15) 0.040(3) Uani 1 1 d U .
H32A H 0.8396 0.4809 1.1978 0.048 Uiso 1 1 calc R .
C33 C 0.8898(17) 0.5499(6) 1.3112(15) 0.040(3) Uani 1 1 d U .
H33A H 0.9493 0.5307 1.3748 0.048 Uiso 1 1 calc R .
C34 C 0.8655(17) 0.6097(7) 1.3218(15) 0.041(3) Uani 1 1 d U .
H34A H 0.9111 0.6299 1.3924 0.049 Uiso 1 1 calc R .
C35 C 0.7760(15) 0.6388(6) 1.2301(14) 0.036(3) Uani 1 1 d U .
H35A H 0.7591 0.6779 1.2409 0.043 Uiso 1 1 calc R .
S1 S 1.1344(9) 0.7811(4) 1.5788(8) 0.041(2) Uani 0.469(6) 1 d PDU 1
C40 C 1.255(3) 0.8318(13) 1.505(3) 0.052(5) Uani 0.469(6) 1 d PDU 1
O1 O 1.029(2) 0.8172(9) 1.633(2) 0.052(6) Uani 0.469(6) 1 d PDU 1
O2 O 1.2334(18) 0.7500 1.6721(16) 0.060(5) Uani 0.938(13) 2 d SPDU 1
O3 O 1.0796(18) 0.7500 1.4657(13) 0.054(4) Uani 0.938(13) 2 d SPDU 1
F1 F 1.178(2) 0.8664(10) 1.409(2) 0.069(6) Uani 0.469(6) 1 d PDU 1
F2 F 1.283(3) 0.8804(13) 1.564(3) 0.109(9) Uani 0.469(6) 1 d PDU 1
F3 F 1.372(2) 0.8167(14) 1.458(2) 0.088(7) Uani 0.469(6) 1 d PDU 1
S2 S 1.382(14) 0.852(3) 1.495(11) 0.059(12) Uani 0.031(6) 1 d PDU 2
C41 C 1.283(12) 0.7832(18) 1.497(11) 0.054(11) Uani 0.031(6) 1 d PDU 2
O4 O 1.34(3) 0.877(7) 1.368(16) 0.07(2) Uani 0.031(6) 1 d PDU 2
O5 O 1.33(3) 0.882(6) 1.605(19) 0.06(2) Uani 0.031(6) 1 d PDU 2
O6 O 1.526(12) 0.831(8) 1.52(3) 0.07(2) Uani 0.031(6) 1 d PDU 2
F4 F 1.149(14) 0.791(5) 1.55(2) 0.050(14) Uani 0.031(6) 1 d PDU 2
F5 F 1.31(2) 0.7500 1.598(11) 0.059(13) Uani 0.062(13) 2 d SPDU 2
F6 F 1.263(17) 0.7500 1.396(12) 0.049(15) Uani 0.062(13) 2 d SPDU 2
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'
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 N2 90.7(6) . .
N1 Ir1 P1 93.96(10) . 4_575
N2 Ir1 P1 95.13(9) . 4_575
N1 Ir1 P1 93.96(10) . .
N2 Ir1 P1 95.13(9) . .
P1 Ir1 P1 166.95(18) 4_575 .
N1 Ir1 Cl1 173.1(4) . .
N2 Ir1 Cl1 96.1(4) . .
P1 Ir1 Cl1 85.45(9) 4_575 .
P1 Ir1 Cl1 85.45(9) . .
C30 P1 C10 106.5(7) . .
C30 P1 C20 101.4(6) . .
C10 P1 C20 103.2(6) . .
C30 P1 Ir1 117.5(4) . .
C10 P1 Ir1 110.2(5) . .
C20 P1 Ir1 116.6(5) . .
C1 N1 Ir1 175.1(16) . .
C3 N2 Ir1 179.9(13) . .
N1 C1 C2 177(2) . .
N2 C3 C4 177(2) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C11 C10 C15 118.7(13) . .
C11 C10 P1 119.1(11) . .
C15 C10 P1 122.1(10) . .
C10 C11 C12 121.9(15) . .
C10 C11 H11A 119.0 . .
C12 C11 H11A 119.0 . .
C11 C12 C13 119.8(16) . .
C11 C12 H12A 120.1 . .
C13 C12 H12A 120.1 . .
C14 C13 C12 118.7(15) . .
C14 C13 H13A 120.7 . .
C12 C13 H13A 120.6 . .
C13 C14 C15 122.3(17) . .
C13 C14 H14A 118.9 . .
C15 C14 H14A 118.9 . .
C14 C15 C10 118.6(14) . .
C14 C15 H15A 120.7 . .
C10 C15 H15A 120.7 . .
C21 C20 C25 117.9(13) . .
C21 C20 P1 124.4(11) . .
C25 C20 P1 117.6(10) . .
C22 C21 C20 122.6(14) . .
C22 C21 H21A 118.7 . .
C20 C21 H21A 118.7 . .
C21 C22 C23 119.4(14) . .
C21 C22 H22A 120.3 . .
C23 C22 H22A 120.3 . .
C22 C23 C24 121.3(14) . .
C22 C23 H23A 119.3 . .
C24 C23 H23A 119.3 . .
C23 C24 C25 118.1(14) . .
C23 C24 H24A 121.0 . .
C25 C24 H24A 121.0 . .
C20 C25 C24 120.8(13) . .
C20 C25 H25A 119.6 . .
C24 C25 H25A 119.6 . .
C31 C30 C35 117.4(12) . .
C31 C30 P1 121.9(10) . .
C35 C30 P1 120.7(10) . .
C32 C31 C30 119.8(13) . .
C32 C31 H31A 120.1 . .
C30 C31 H31A 120.1 . .
C33 C32 C31 122.0(13) . .
C33 C32 H32A 119.0 . .
C31 C32 H32A 119.0 . .
C32 C33 C34 119.0(14) . .
C32 C33 H33A 120.5 . .
C34 C33 H33A 120.5 . .
C35 C34 C33 121.5(14) . .
C35 C34 H34A 119.3 . .
C33 C34 H34A 119.3 . .
C34 C35 C30 120.3(13) . .
C34 C35 H35A 119.8 . .
C30 C35 H35A 119.8 . .
O3 S1 O1 113.7(12) . .
O3 S1 S1 59.4(4) . 4_575
O1 S1 S1 125.5(10) . 4_575
O3 S1 O2 116.1(8) . .
O1 S1 O2 116.9(11) . .
S1 S1 O2 60.3(4) 4_575 .
O3 S1 C40 100.2(13) . .
O1 S1 C40 104.8(16) . .
S1 S1 C40 129.7(12) 4_575 .
O2 S1 C40 102.0(14) . .
F3 C40 F2 106(3) . .
F3 C40 F1 107(2) . .
F2 C40 F1 84(3) . .
F3 C40 S1 124(3) . .
F2 C40 S1 118(2) . .
F1 C40 S1 111(2) . .
S1 O2 S1 59.4(8) 4_575 .
S1 O3 S1 61.2(8) 4_575 .
O6 S2 O4 116(2) . .
O6 S2 O5 116(2) . .
O4 S2 O5 116(2) . .
O6 S2 C41 99(3) . .
O4 S2 C41 105(3) . .
O5 S2 C41 102(3) . .
F6 C41 F5 106(4) . .
F6 C41 F4 107(4) . .
F5 C41 F4 84(4) . .
F6 C41 C41 53(2) . 4_575
F5 C41 C41 54(2) . 4_575
F4 C41 C41 97(5) . 4_575
F6 C41 S2 124(4) . .
F5 C41 S2 117(3) . .
F4 C41 S2 111(3) . .
C41 C41 S2 150(4) 4_575 .
C41 F5 C41 73(4) . 4_575
C41 F6 C41 74(5) . 4_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 1.987(17) .
Ir1 N2 2.216(16) .
Ir1 P1 2.390(4) 4_575
Ir1 P1 2.390(4) .
Ir1 Cl1 2.414(5) .
P1 C30 1.850(14) .
P1 C10 1.853(14) .
P1 C20 1.860(14) .
N1 C1 1.19(3) .
N2 C3 1.21(2) .
C1 C2 1.54(3) .
C3 C4 1.42(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C10 C11 1.398(19) .
C10 C15 1.46(2) .
C11 C12 1.41(2) .
C11 H11A 0.9300 .
C12 C13 1.43(2) .
C12 H12A 0.9300 .
C13 C14 1.40(2) .
C13 H13A 0.9300 .
C14 C15 1.42(2) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C20 C21 1.404(18) .
C20 C25 1.433(19) .
C21 C22 1.39(2) .
C21 H21A 0.9300 .
C22 C23 1.40(2) .
C22 H22A 0.9300 .
C23 C24 1.42(2) .
C23 H23A 0.9300 .
C24 C25 1.434(19) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C30 C31 1.426(19) .
C30 C35 1.471(18) .
C31 C32 1.42(2) .
C31 H31A 0.9300 .
C32 C33 1.39(2) .
C32 H32A 0.9300 .
C33 C34 1.42(2) .
C33 H33A 0.9300 .
C34 C35 1.377(19) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
S1 O3 1.419(12) .
S1 O1 1.444(15) .
S1 S1 1.445(17) 4_575
S1 O2 1.459(12) .
S1 C40 1.846(18) .
C40 F3 1.29(4) .
C40 F2 1.30(4) .
C40 F1 1.41(4) .
O2 S1 1.459(12) 4_575
O3 S1 1.419(12) 4_575
S2 O6 1.440(17) .
S2 O4 1.440(17) .
S2 O5 1.441(17) .
S2 C41 1.85(2) .
C41 F6 1.28(4) .
C41 F5 1.30(4) .
C41 F4 1.41(4) .
C41 C41 1.54(8) 4_575
F5 C41 1.30(4) 4_575
F6 C41 1.28(4) 4_575
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
N1 Ir1 P1 C30 122.1(7) . .
N2 Ir1 P1 C30 31.0(6) . .
P1 Ir1 P1 C30 -110.7(9) 4_575 .
Cl1 Ir1 P1 C30 -64.8(5) . .
N1 Ir1 P1 C10 -115.8(6) . .
N2 Ir1 P1 C10 153.1(6) . .
P1 Ir1 P1 C10 11.4(10) 4_575 .
Cl1 Ir1 P1 C10 57.3(5) . .
N1 Ir1 P1 C20 1.4(7) . .
N2 Ir1 P1 C20 -89.7(6) . .
P1 Ir1 P1 C20 128.6(8) 4_575 .
Cl1 Ir1 P1 C20 174.5(5) . .
N2 Ir1 N1 C1 180.00(6) . .
P1 Ir1 N1 C1 -84.81(11) 4_575 .
P1 Ir1 N1 C1 84.81(11) . .
Cl1 Ir1 N1 C1 0.00(7) . .
N1 Ir1 N2 C3 180(100) . .
P1 Ir1 N2 C3 86(100) 4_575 .
P1 Ir1 N2 C3 -86(100) . .
Cl1 Ir1 N2 C3 0(100) . .
Ir1 N1 C1 C2 0.00(16) . .
Ir1 N2 C3 C4 0(100) . .
C30 P1 C10 C11 -175.0(11) . .
C20 P1 C10 C11 -68.7(12) . .
Ir1 P1 C10 C11 56.5(11) . .
C30 P1 C10 C15 4.7(13) . .
C20 P1 C10 C15 111.0(12) . .
Ir1 P1 C10 C15 -123.8(10) . .
C15 C10 C11 C12 -1(2) . .
P1 C10 C11 C12 178.4(11) . .
C10 C11 C12 C13 1(2) . .
C11 C12 C13 C14 0(2) . .
C12 C13 C14 C15 -1(2) . .
C13 C14 C15 C10 1(2) . .
C11 C10 C15 C14 0(2) . .
P1 C10 C15 C14 -179.3(11) . .
C30 P1 C20 C21 101.3(13) . .
C10 P1 C20 C21 -8.9(14) . .
Ir1 P1 C20 C21 -129.8(11) . .
C30 P1 C20 C25 -74.8(12) . .
C10 P1 C20 C25 175.0(11) . .
Ir1 P1 C20 C25 54.1(12) . .
C25 C20 C21 C22 1(2) . .
P1 C20 C21 C22 -174.7(12) . .
C20 C21 C22 C23 0(2) . .
C21 C22 C23 C24 -1(2) . .
C22 C23 C24 C25 1(2) . .
C21 C20 C25 C24 -1(2) . .
P1 C20 C25 C24 175.2(11) . .
C23 C24 C25 C20 0(2) . .
C10 P1 C30 C31 75.3(13) . .
C20 P1 C30 C31 -32.3(13) . .
Ir1 P1 C30 C31 -160.7(10) . .
C10 P1 C30 C35 -105.9(12) . .
C20 P1 C30 C35 146.5(12) . .
Ir1 P1 C30 C35 18.1(14) . .
C35 C30 C31 C32 -1(2) . .
P1 C30 C31 C32 177.8(11) . .
C30 C31 C32 C33 0(2) . .
C31 C32 C33 C34 0(2) . .
C32 C33 C34 C35 1(2) . .
C33 C34 C35 C30 -2(2) . .
C31 C30 C35 C34 2(2) . .
P1 C30 C35 C34 -176.7(12) . .
O3 S1 C40 F3 -69(3) . .
O1 S1 C40 F3 173(3) . .
S1 S1 C40 F3 -11(4) 4_575 .
O2 S1 C40 F3 50(3) . .
O3 S1 C40 F2 154(3) . .
O1 S1 C40 F2 36(4) . .
S1 S1 C40 F2 -147(3) 4_575 .
O2 S1 C40 F2 -86(3) . .
O3 S1 C40 F1 60(2) . .
O1 S1 C40 F1 -58(3) . .
S1 S1 C40 F1 118(2) 4_575 .
O2 S1 C40 F1 180(2) . .
O3 S1 O2 S1 -21.2(14) . 4_575
O1 S1 O2 S1 117.4(12) . 4_575
C40 S1 O2 S1 -129.0(12) . 4_575
O1 S1 O3 S1 -118.5(11) . 4_575
O2 S1 O3 S1 21.4(14) . 4_575
C40 S1 O3 S1 130.3(12) . 4_575
O6 S2 C41 F6 -82(12) . .
O4 S2 C41 F6 38(12) . .
O5 S2 C41 F6 159(12) . .
O6 S2 C41 F5 55(12) . .
O4 S2 C41 F5 175(12) . .
O5 S2 C41 F5 -64(12) . .
O6 S2 C41 F4 149(12) . .
O4 S2 C41 F4 -91(12) . .
O5 S2 C41 F4 30(12) . .
O6 S2 C41 C41 -9(12) . 4_575
O4 S2 C41 C41 111(12) . 4_575
O5 S2 C41 C41 -128(12) . 4_575
F6 C41 F5 C41 -3(7) . 4_575
F4 C41 F5 C41 103(6) . 4_575
S2 C41 F5 C41 -146(5) . 4_575
F5 C41 F6 C41 3(7) . 4_575
F4 C41 F6 C41 -86(7) . 4_575
S2 C41 F6 C41 143(5) . 4_575
