#------------------------------------------------------------------------------
#$Date: 2015-03-23 17:39:35 +0200 (Mon, 23 Mar 2015) $
#$Revision: 134278 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/08/4060810.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_4060810
loop_
_publ_author_name
'Clot, Eric'
'Eisenstein, Odile'
'Dubé, Tiffany'
'Faller, Jack W.'
'Crabtree, Robert H.'
_publ_section_title
;
Interplay of Weak Interactions: An Iridium(III) System with an Agostic 
tert-Butyl but a Nonagostic Isopropyl Group
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              575
_journal_page_last               580
_journal_paper_doi               10.1021/om010802i
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C52 H45 Ir N P2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C53 H47 Cl2 F6 Ir N P3'
_chemical_formula_weight         1168.00
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3262(4)
_cell_length_b                   15.3816(3)
_cell_length_c                   15.2066(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     4754.3(1)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo-SMN
_computing_publication_material  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_refinement  'teXsan for Windows v. 1.06 (MSC 1999)'
_diffrn_ambient_temperature      183.2
_diffrn_measurement_device       KappaCCD
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05965
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            39666
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.091
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SORTAV  R.H Blessing,  Acta Cryst., A51, 33-37 (1995),
        J. Appl. Cryst., 30, 421-426 (1997).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2328.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.21
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.317
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     434
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.0040
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1411
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                3658
_reflns_number_total             6024
_reflns_threshold_expression     I>3.00σ(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_database_code               4060810
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2+x,1/2-y,1/2-z
'  -x,1/2+y,  -z'
'1/2-x,  -y,1/2+z'
'  -x,  -y,  -z'
1/2-x,1/2+y,1/2+z
'  +x,1/2-y,  +z'
'1/2+x,  +y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ir(1) 0.70295(1) 0.2500 0.22858(2) 0.01828(7) 0.500 ST Uani d ?
Cl(1) 0.6727(1) -0.2500 0.5014(2) 0.0623(8) 0.500 ST Uani d ?
Cl(2) 0.7374(2) -0.2500 0.3329(2) 0.078(1) 0.500 ST Uani d ?
P(1) 0.70694(6) 0.09907(7) 0.22512(8) 0.0188(3) 1.000 . Uani d ?
P(2) 0.5229(1) -0.2500 0.1933(2) 0.0363(6) 0.500 ST Uani d ?
F(1) 0.4511(3) -0.2500 0.2298(6) 0.115(3) 0.500 ST Uani d ?
F(2) 0.5925(4) -0.2500 0.1573(8) 0.181(4) 0.500 ST Uani d ?
F(3) 0.5007(3) -0.3253(5) 0.1345(5) 0.210(4) 1.000 . Uani d ?
F(4) 0.5434(2) -0.3222(4) 0.2564(5) 0.149(3) 1.000 . Uani d ?
N(1) 0.6080(3) 0.2500 0.2915(4) 0.025(2) 0.500 ST Uani d ?
C(1) 0.5479(4) 0.2500 0.2563(5) 0.029(2) 0.500 ST Uani d ?
C(2) 0.4928(4) 0.2500 0.3115(7) 0.039(3) 0.500 ST Uani d ?
C(3) 0.4990(6) 0.2500 0.4011(7) 0.055(3) 0.500 ST Uani d ?
C(4) 0.5618(5) 0.2500 0.4387(6) 0.043(3) 0.500 ST Uani d ?
C(5) 0.5758(8) 0.2500 0.5320(7) 0.059(4) 0.500 ST Uani d ?
C(6) 0.6362(8) 0.2500 0.5619(7) 0.064(4) 0.500 ST Uani d ?
C(7) 0.6929(6) 0.2500 0.5046(6) 0.048(3) 0.500 ST Uani d ?
C(8) 0.7582(7) 0.2500 0.5344(7) 0.059(4) 0.500 ST Uani d ?
C(9) 0.8078(7) 0.2500 0.4745(7) 0.061(4) 0.500 ST Uani d ?
C(10) 0.7976(5) 0.2500 0.3841(6) 0.040(2) 0.500 ST Uani d ?
C(11) 0.7336(4) 0.2500 0.3522(5) 0.028(2) 0.500 ST Uani d ?
C(12) 0.6811(4) 0.2500 0.4127(5) 0.034(2) 0.500 ST Uani d ?
C(13) 0.6144(4) 0.2500 0.3812(5) 0.030(2) 0.500 ST Uani d ?
C(14) 0.5417(4) 0.2500 0.1567(5) 0.032(2) 0.500 ST Uani d ?
C(15) 0.5070(3) 0.1684(4) 0.1226(5) 0.039(2) 1.000 . Uani d ?
C(16) 0.6662(2) 0.0483(3) 0.3191(3) 0.020(1) 1.000 . Uani d ?
C(17) 0.7026(3) 0.0375(4) 0.3965(3) 0.031(1) 1.000 . Uani d ?
C(18) 0.6722(3) 0.0072(4) 0.4719(4) 0.039(2) 1.000 . Uani d ?
C(19) 0.6059(3) -0.0144(4) 0.4706(4) 0.041(2) 1.000 . Uani d ?
C(20) 0.5698(3) -0.0029(4) 0.3957(4) 0.040(2) 1.000 . Uani d ?
C(21) 0.5995(3) 0.0288(4) 0.3199(4) 0.031(2) 1.000 . Uani d ?
C(22) 0.6674(2) 0.0600(3) 0.1253(3) 0.022(1) 1.000 . Uani d ?
C(23) 0.6690(3) 0.1148(4) 0.0531(3) 0.026(1) 1.000 . Uani d ?
C(24) 0.6400(3) 0.0919(4) -0.0249(4) 0.038(2) 1.000 . Uani d ?
C(25) 0.6086(3) 0.0127(4) -0.0325(4) 0.041(2) 1.000 . Uani d ?
C(26) 0.6078(3) -0.0430(4) 0.0382(4) 0.038(2) 1.000 . Uani d ?
C(27) 0.6367(3) -0.0202(4) 0.1170(4) 0.031(2) 1.000 . Uani d ?
C(28) 0.7871(2) 0.0457(3) 0.2246(3) 0.023(1) 1.000 . Uani d ?
C(29) 0.7900(3) -0.0444(3) 0.2371(4) 0.031(1) 1.000 . Uani d ?
C(30) 0.8496(3) -0.0872(4) 0.2361(4) 0.034(2) 1.000 . Uani d ?
C(31) 0.9074(3) -0.0416(4) 0.2219(4) 0.031(2) 1.000 . Uani d ?
C(32) 0.9049(3) 0.0461(4) 0.2088(3) 0.030(2) 1.000 . Uani d ?
C(33) 0.8452(2) 0.0902(4) 0.2106(3) 0.026(1) 1.000 . Uani d ?
C(34) 0.6622(7) -0.2500 0.3885(8) 0.092(6) 0.500 ST Uani d ?
H(1) 0.772(4) 0.2500 0.197(5) 0.05(2) 0.500 S Uiso d ?
H(2) 0.586(3) 0.2500 0.135(4) -0.00(1) 0.500 S Uiso d ?
H(3) 0.458(3) 0.2500 0.287(4) 0.00(2) 0.500 S Uiso d ?
H(4) 0.472(3) 0.2500 0.444(4) 0.02(2) 0.500 S Uiso d ?
H(5) 0.544(4) 0.2500 0.562(6) 0.05(3) 0.500 S Uiso d ?
H(6) 0.648(4) 0.2500 0.616(6) 0.05(3) 0.500 S Uiso d ?
H(7) 0.779(5) 0.2500 0.593(7) 0.10(4) 0.500 S Uiso d ?
H(8) 0.845(4) 0.2500 0.499(6) 0.05(3) 0.500 S Uiso d ?
H(9) 0.836(5) 0.2500 0.346(7) 0.10(4) 0.500 S Uiso d ?
H(10) 0.464(2) 0.161(3) 0.147(3) 0.02(1) 1.000 . Uiso d ?
H(11) 0.507(3) 0.171(4) 0.060(4) 0.06(2) 1.000 . Uiso d ?
H(12) 0.527(3) 0.105(4) 0.137(3) 0.04(2) 1.000 . Uiso d ?
H(13) 0.749(2) 0.046(3) 0.398(3) 0.03(1) 1.000 . Uiso d ?
H(14) 0.695(2) 0.002(3) 0.523(3) 0.03(1) 1.000 . Uiso d ?
H(15) 0.586(3) -0.038(3) 0.522(4) 0.05(2) 1.000 . Uiso d ?
H(16) 0.524(2) -0.021(3) 0.397(3) 0.04(2) 1.000 . Uiso d ?
H(17) 0.575(2) 0.034(3) 0.265(3) 0.03(1) 1.000 . Uiso d ?
H(18) 0.689(2) 0.162(3) 0.059(4) 0.03(2) 1.000 . Uiso d ?
H(19) 0.642(2) 0.136(3) -0.070(3) 0.04(2) 1.000 . Uiso d ?
H(20) 0.582(3) -0.003(4) -0.090(4) 0.05(2) 1.000 . Uiso d ?
H(21) 0.588(3) -0.096(4) 0.030(3) 0.04(2) 1.000 . Uiso d ?
H(22) 0.634(3) -0.053(3) 0.162(4) 0.04(2) 1.000 . Uiso d ?
H(23) 0.751(3) -0.074(3) 0.242(3) 0.02(1) 1.000 . Uiso d ?
H(24) 0.850(3) -0.152(4) 0.245(4) 0.04(2) 1.000 . Uiso d ?
H(25) 0.944(3) -0.072(4) 0.222(3) 0.04(2) 1.000 . Uiso d ?
H(26) 0.944(2) 0.077(3) 0.197(3) 0.01(1) 1.000 . Uiso d ?
H(27) 0.846(2) 0.149(3) 0.201(3) 0.01(1) 1.000 . Uiso d ?
H(28) 0.667(5) -0.311(6) 0.362(7) 0.17(5) 1.000 . Uiso d ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 212 0.002 0.002
'International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2)'
H 0 188 0.000 0.000
'International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2)'
Cl 0 8 0.132 0.159
'International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)'
F 0 24 0.014 0.010
'International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2)'
Ir 0 4 -2.066 7.990
'International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)'
N 0 4 0.004 0.003
'International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2)'
P 0 12 0.090 0.095
'International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2)'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P(1) Ir(1) P(1) 175.23(6) . . . ?
P(1) Ir(1) N(1) 92.37(3) . . . ?
P(1) Ir(1) C(1) 92.15(3) . . . ?
P(1) Ir(1) C(10) 89.74(3) . . . ?
P(1) Ir(1) C(11) 90.60(3) . . . ?
P(1) Ir(1) C(12) 91.59(3) . . . ?
P(1) Ir(1) C(13) 92.25(3) . . . ?
P(1) Ir(1) H(1) 87.69(4) . . . no
P(1) Ir(1) H(2) 91.04(5) . . . no
P(1) Ir(1) N(1) 92.37(3) 7 7 7 ?
P(1) Ir(1) C(1) 92.15(3) 7 7 7 ?
P(1) Ir(1) C(10) 89.74(3) 7 7 7 ?
P(1) Ir(1) C(11) 90.60(3) 7 7 7 ?
P(1) Ir(1) C(12) 91.59(3) 7 7 7 ?
P(1) Ir(1) C(13) 92.25(3) 7 7 7 ?
P(1) Ir(1) H(1) 87.69(4) 7 7 7 no
P(1) Ir(1) H(2) 91.04(5) 7 7 7 no
N(1) Ir(1) C(1) 18.8(2) . . . ?
N(1) Ir(1) C(10) 102.7(3) . . . ?
N(1) Ir(1) C(11) 81.9(3) . . . ?
N(1) Ir(1) C(12) 54.6(2) . . . ?
N(1) Ir(1) C(13) 25.8(2) . . . ?
N(1) Ir(1) H(1) 173(3) . . . no
N(1) Ir(1) H(2) 57(1) . . . no
C(1) Ir(1) C(10) 121.5(3) . . . ?
C(1) Ir(1) C(11) 100.7(3) . . . ?
C(1) Ir(1) C(12) 73.4(2) . . . ?
C(1) Ir(1) C(13) 44.6(2) . . . ?
C(1) Ir(1) H(1) 169(3) . . . no
C(1) Ir(1) H(2) 39(1) . . . no
C(10) Ir(1) C(11) 20.8(3) . . . ?
C(10) Ir(1) C(12) 48.1(3) . . . ?
C(10) Ir(1) C(13) 76.9(3) . . . ?
C(10) Ir(1) H(1) 70(3) . . . no
C(10) Ir(1) H(2) 160(1) . . . no
C(11) Ir(1) C(12) 27.3(3) . . . ?
C(11) Ir(1) C(13) 56.1(3) . . . ?
C(11) Ir(1) H(1) 91(3) . . . no
C(11) Ir(1) H(2) 139(1) . . . no
C(12) Ir(1) C(13) 28.8(2) . . . ?
C(12) Ir(1) H(1) 118(3) . . . no
C(12) Ir(1) H(2) 112(1) . . . no
C(13) Ir(1) H(1) 147(3) . . . no
C(13) Ir(1) H(2) 83(1) . . . no
H(1) Ir(1) H(2) 130(3) . . . no
Ir(1) P(1) C(16) 113.2(2) . . . ?
Ir(1) P(1) C(22) 109.5(2) . . . ?
Ir(1) P(1) C(28) 118.7(2) . . . ?
C(16) P(1) C(22) 108.2(2) . . . ?
C(16) P(1) C(28) 102.5(2) . . . ?
C(22) P(1) C(28) 104.0(2) . . . ?
F(1) P(2) F(2) 179.8(6) . . . ?
F(1) P(2) F(3) 86.1(3) . . . ?
F(1) P(2) F(3) 86.1(3) . . . ?
F(1) P(2) F(4) 91.8(3) . . . ?
F(1) P(2) F(4) 91.8(3) . . . ?
F(2) P(2) F(3) 93.7(4) . . . ?
F(2) P(2) F(3) 93.7(4) . . . ?
F(2) P(2) F(4) 88.3(4) . . . ?
F(2) P(2) F(4) 88.3(4) . . . ?
F(3) P(2) F(3) 98.3(7) . . . ?
F(3) P(2) F(4) 84.1(4) . . . ?
F(3) P(2) F(4) 176.7(5) . . . ?
F(3) P(2) F(4) 176.7(5) 7_545 7_545 7_545 ?
F(3) P(2) F(4) 84.1(4) 7_545 7_545 7_545 ?
F(4) P(2) F(4) 93.4(6) . . . ?
Ir(1) N(1) C(1) 130.0(5) . . . ?
Ir(1) N(1) C(13) 110.9(5) . . . ?
C(1) N(1) C(13) 119.1(7) . . . ?
Ir(1) C(1) N(1) 31.3(3) . . . ?
Ir(1) C(1) C(2) 150.7(6) . . . ?
Ir(1) C(1) C(14) 87.1(4) . . . ?
N(1) C(1) C(2) 119.5(8) . . . ?
N(1) C(1) C(14) 118.3(6) . . . ?
C(2) C(1) C(14) 122.2(8) . . . ?
C(1) C(2) C(3) 121.6(9) . . . ?
C(1) C(2) H(3) 115(5) . . . no
C(3) C(2) H(3) 124(5) . . . no
C(2) C(3) C(4) 119.4(9) . . . ?
C(2) C(3) H(4) 134(5) . . . no
C(4) C(3) H(4) 106(5) . . . no
C(3) C(4) C(5) 125(1) . . . ?
C(3) C(4) C(13) 116.7(9) . . . ?
C(5) C(4) C(13) 118(1) . . . ?
C(4) C(5) C(6) 122(1) . . . ?
C(4) C(5) H(5) 114(7) . . . no
C(6) C(5) H(5) 125(7) . . . no
C(5) C(6) C(7) 123(1) . . . ?
C(5) C(6) H(6) 126(6) . . . no
C(7) C(6) H(6) 111(6) . . . no
C(6) C(7) C(8) 124(1) . . . ?
C(6) C(7) C(12) 117(1) . . . ?
C(8) C(7) C(12) 119(1) . . . ?
C(7) C(8) C(9) 119.0(9) . . . ?
C(7) C(8) H(7) 134(6) . . . no
C(9) C(8) H(7) 107(6) . . . no
C(8) C(9) C(10) 123(1) . . . ?
C(8) C(9) H(8) 111(6) . . . no
C(10) C(9) H(8) 125(7) . . . no
Ir(1) C(10) C(9) 149.5(9) . . . ?
Ir(1) C(10) C(11) 30.4(4) . . . ?
Ir(1) C(10) H(9) 93(7) . . . no
C(9) C(10) C(11) 119(1) . . . ?
C(9) C(10) H(9) 118(7) . . . no
C(11) C(10) H(9) 123(7) . . . no
Ir(1) C(11) C(10) 128.8(6) . . . ?
Ir(1) C(11) C(12) 112.4(6) . . . ?
C(10) C(11) C(12) 118.8(8) . . . ?
Ir(1) C(12) C(7) 161.3(7) . . . ?
Ir(1) C(12) C(11) 40.2(4) . . . ?
Ir(1) C(12) C(13) 79.5(4) . . . ?
C(7) C(12) C(11) 121.0(8) . . . ?
C(7) C(12) C(13) 119.2(8) . . . ?
C(11) C(12) C(13) 119.8(7) . . . ?
Ir(1) C(13) N(1) 43.3(4) . . . ?
Ir(1) C(13) C(4) 167.0(7) . . . ?
Ir(1) C(13) C(12) 71.7(4) . . . ?
N(1) C(13) C(4) 123.7(8) . . . ?
N(1) C(13) C(12) 114.9(7) . . . ?
C(4) C(13) C(12) 121.3(8) . . . ?
C(1) C(14) C(15) 112.0(5) . . . ?
C(1) C(14) C(15) 112.0(5) . . . ?
C(1) C(14) H(2) 106(3) . . . no
C(15) C(14) C(15) 110.2(7) . . . ?
C(15) C(14) H(2) 108(2) . . . no
C(15) C(14) H(2) 108(2) 7 7 7 no
C(14) C(15) H(10) 113(3) . . . no
C(14) C(15) H(11) 107(4) . . . no
C(14) C(15) H(12) 120(3) . . . no
H(10) C(15) H(11) 113(5) . . . no
H(10) C(15) H(12) 99(4) . . . no
H(11) C(15) H(12) 104(5) . . . no
P(1) C(16) C(17) 118.0(4) . . . ?
P(1) C(16) C(21) 122.8(4) . . . ?
C(17) C(16) C(21) 118.9(5) . . . ?
C(16) C(17) C(18) 120.0(5) . . . ?
C(16) C(17) H(13) 122(3) . . . no
C(18) C(17) H(13) 118(3) . . . no
C(17) C(18) C(19) 120.2(5) . . . ?
C(17) C(18) H(14) 120(3) . . . no
C(19) C(18) H(14) 119(3) . . . no
C(18) C(19) C(20) 120.1(5) . . . ?
C(18) C(19) H(15) 120(3) . . . no
C(20) C(19) H(15) 120(3) . . . no
C(19) C(20) C(21) 120.3(5) . . . ?
C(19) C(20) H(16) 117(3) . . . no
C(21) C(20) H(16) 123(3) . . . no
C(16) C(21) C(20) 120.4(5) . . . ?
C(16) C(21) H(17) 118(3) . . . no
C(20) C(21) H(17) 122(3) . . . no
P(1) C(22) C(23) 116.8(4) . . . ?
P(1) C(22) C(27) 124.6(4) . . . ?
C(23) C(22) C(27) 118.6(5) . . . ?
C(22) C(23) C(24) 121.3(5) . . . ?
C(22) C(23) H(18) 117(4) . . . no
C(24) C(23) H(18) 122(4) . . . no
C(23) C(24) C(25) 119.9(6) . . . ?
C(23) C(24) H(19) 114(3) . . . no
C(25) C(24) H(19) 126(3) . . . no
C(24) C(25) C(26) 119.4(5) . . . ?
C(24) C(25) H(20) 120(3) . . . no
C(26) C(25) H(20) 120(3) . . . no
C(25) C(26) C(27) 121.0(6) . . . ?
C(25) C(26) H(21) 117(3) . . . no
C(27) C(26) H(21) 122(3) . . . no
C(22) C(27) C(26) 119.8(5) . . . ?
C(22) C(27) H(22) 119(4) . . . no
C(26) C(27) H(22) 121(4) . . . no
P(1) C(28) C(29) 118.9(4) . . . ?
P(1) C(28) C(33) 122.8(4) . . . ?
C(29) C(28) C(33) 118.3(5) . . . ?
C(28) C(29) C(30) 120.6(5) . . . ?
C(28) C(29) H(23) 118(3) . . . no
C(30) C(29) H(23) 122(3) . . . no
C(29) C(30) C(31) 120.3(5) . . . ?
C(29) C(30) H(24) 118(3) . . . no
C(31) C(30) H(24) 121(3) . . . no
C(30) C(31) C(32) 119.4(5) . . . ?
C(30) C(31) H(25) 116(4) . . . no
C(32) C(31) H(25) 124(4) . . . no
C(31) C(32) C(33) 120.8(5) . . . ?
C(31) C(32) H(26) 120(3) . . . no
C(33) C(32) H(26) 119(3) . . . no
C(28) C(33) C(32) 120.5(5) . . . ?
C(28) C(33) H(27) 122(3) . . . no
C(32) C(33) H(27) 118(3) . . . no
Cl(1) C(34) Cl(2) 111.9(7) . . . ?
Cl(1) C(34) H(28) 112(7) . . . no
Cl(1) C(34) H(28) 112(7) . . . no
Cl(2) C(34) H(28) 75(6) . . . no
Cl(2) C(34) H(28) 75(6) . . . no
H(28) C(34) H(28) 133(13) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir(1) P(1) 2.324(1) . . ?
Ir(1) P(1) 2.324(1) . . ?
Ir(1) N(1) 2.154(6) . . ?
Ir(1) C(1) 3.181(7) . . ?
Ir(1) C(10) 3.048(8) . . ?
Ir(1) C(11) 1.981(7) . . ?
Ir(1) C(12) 2.835(8) . . ?
Ir(1) C(13) 2.937(7) . . ?
Ir(1) H(1) 1.49(8) . . no
Ir(1) H(2) 2.77(6) . . no
Cl(1) C(34) 1.73(1) . . ?
Cl(2) C(34) 1.75(1) . . ?
P(1) C(16) 1.827(5) . . ?
P(1) C(22) 1.819(5) . . ?
P(1) C(28) 1.824(5) . . ?
P(2) F(1) 1.561(6) . . ?
P(2) F(2) 1.518(7) . . ?
P(2) F(3) 1.531(5) . . ?
P(2) F(3) 1.531(5) . . ?
P(2) F(4) 1.527(5) . . ?
P(2) F(4) 1.527(5) . . ?
N(1) C(1) 1.335(9) . . ?
N(1) C(13) 1.370(8) . . ?
C(1) C(2) 1.40(1) . . ?
C(1) C(14) 1.52(1) . . ?
C(2) C(3) 1.37(1) . . ?
C(2) H(3) 0.80(6) . . no
C(3) C(4) 1.40(1) . . ?
C(3) H(4) 0.86(7) . . no
C(4) C(5) 1.45(1) . . ?
C(4) C(13) 1.38(1) . . ?
C(5) C(6) 1.31(2) . . ?
C(5) H(5) 0.79(8) . . no
C(6) C(7) 1.44(2) . . ?
C(6) H(6) 0.86(9) . . no
C(7) C(8) 1.40(1) . . ?
C(7) C(12) 1.42(1) . . ?
C(8) C(9) 1.36(2) . . ?
C(8) H(7) 1.0(1) . . no
C(9) C(10) 1.39(1) . . ?
C(9) H(8) 0.84(9) . . no
C(10) C(11) 1.39(1) . . ?
C(10) H(9) 1.0(1) . . no
C(11) C(12) 1.41(1) . . ?
C(12) C(13) 1.44(1) . . ?
C(14) C(15) 1.530(7) . . ?
C(14) C(15) 1.530(7) . . ?
C(14) H(2) 0.96(6) . . no
C(15) H(10) 0.95(5) . . no
C(15) H(11) 0.95(6) . . no
C(15) H(12) 1.08(5) . . no
C(16) C(17) 1.401(7) . . ?
C(16) C(21) 1.389(7) . . ?
C(17) C(18) 1.384(7) . . ?
C(17) H(13) 0.95(5) . . no
C(18) C(19) 1.387(8) . . ?
C(18) H(14) 0.90(5) . . no
C(19) C(20) 1.366(8) . . ?
C(19) H(15) 0.95(5) . . no
C(20) C(21) 1.390(7) . . ?
C(20) H(16) 0.97(5) . . no
C(21) H(17) 0.97(5) . . no
C(22) C(23) 1.385(7) . . ?
C(22) C(27) 1.389(7) . . ?
C(23) C(24) 1.370(7) . . ?
C(23) H(18) 0.84(5) . . no
C(24) C(25) 1.382(8) . . ?
C(24) H(19) 0.97(5) . . no
C(25) C(26) 1.375(8) . . ?
C(25) H(20) 1.06(6) . . no
C(26) C(27) 1.380(7) . . ?
C(26) H(21) 0.92(5) . . no
C(27) H(22) 0.86(5) . . no
C(28) C(29) 1.401(7) . . ?
C(28) C(33) 1.382(7) . . ?
C(29) C(30) 1.378(7) . . ?
C(29) H(23) 0.92(5) . . no
C(30) C(31) 1.387(8) . . ?
C(30) H(24) 1.00(6) . . no
C(31) C(32) 1.364(8) . . ?
C(31) H(25) 0.88(5) . . no
C(32) C(33) 1.391(7) . . ?
C(32) H(26) 0.94(4) . . no
C(33) H(27) 0.92(4) . . no
C(34) H(28) 1.03(9) . . no
C(34) H(28) 1.03(9) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(1) C(30) 3.286(6) . 2_445 no
F(1) C(30) 3.286(6) . 8_455 no
F(1) C(31) 3.407(6) . 2_445 no
F(1) C(31) 3.407(6) . 8_455 no
F(2) C(9) 3.44(1) . 4_654 no
F(2) C(8) 3.56(1) . 4_654 no
F(3) C(26) 3.314(8) . 7_545 no
F(3) C(31) 3.54(1) . 2_445 no
F(3) C(24) 3.546(9) . 3_645 no
F(4) C(34) 3.33(1) . . no
F(4) C(20) 3.466(8) . 7_545 no
F(4) C(31) 3.485(7) . 2_445 no
F(4) C(21) 3.511(7) . 7_545 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ir(1) P(1) C(16) C(17) . . . . -85.3(4) no
Ir(1) P(1) C(16) C(21) . . . . 87.7(4) no
Ir(1) P(1) C(22) C(23) . . . . 28.6(4) no
Ir(1) P(1) C(22) C(27) . . . . -151.9(4) no
Ir(1) P(1) C(28) C(29) . . . . 169.6(4) no
Ir(1) P(1) C(28) C(33) . . . . -11.7(5) no
Ir(1) P(1) C(16) C(17) . . . . 85.3(4) no
Ir(1) P(1) C(16) C(21) . . . . -87.7(4) no
Ir(1) P(1) C(22) C(23) . . . . -28.6(4) no
Ir(1) P(1) C(22) C(27) . . . . 151.9(4) no
Ir(1) P(1) C(28) C(29) . . . . -169.6(4) no
Ir(1) P(1) C(28) C(33) . . . . 11.7(5) no
Ir(1) N(1) C(1) C(2) . . . . 180.0000(3) no
Ir(1) N(1) C(1) C(14) . . . . 0.0000(1) no
Ir(1) N(1) C(13) C(4) . . . . 180.0000 no
Ir(1) N(1) C(13) C(12) . . . . 0.0000(1) no
Ir(1) C(1) N(1) C(13) . . . . 180.0000 no
Ir(1) C(1) C(2) C(3) . . . . 0.0000(1) no
Ir(1) C(1) C(14) C(15) . . . . 117.8(5) no
Ir(1) C(1) C(14) C(15) . . . . -117.8(5) no
Ir(1) C(10) C(9) C(8) . . . . 0.0000(1) no
Ir(1) C(10) C(11) C(12) . . . . 180.0000(2) no
Ir(1) C(11) C(10) C(9) . . . . 180.0000 no
Ir(1) C(11) C(12) C(7) . . . . 180.0000(1) no
Ir(1) C(11) C(12) C(13) . . . . 0.0000 no
Ir(1) C(12) C(7) C(6) . . . . 180.0000(1) no
Ir(1) C(12) C(7) C(8) . . . . 0.0000(1) no
Ir(1) C(12) C(11) C(10) . . . . 180.0000(1) no
Ir(1) C(12) C(13) N(1) . . . . 0.0000(2) no
Ir(1) C(12) C(13) C(4) . . . . 180.0000(2) no
Ir(1) C(13) N(1) C(1) . . . . 180.0000 no
Ir(1) C(13) C(4) C(3) . . . . 0.0000 no
Ir(1) C(13) C(4) C(5) . . . . 180.0000 no
Ir(1) C(13) C(12) C(7) . . . . 180.0000 no
Ir(1) C(13) C(12) C(11) . . . . 0.0000 no
P(1) Ir(1) P(1) C(16) . . . . -153.6(7) no
P(1) Ir(1) P(1) C(22) . . . . 85.7(8) no
P(1) Ir(1) P(1) C(28) . . . . -33.4(8) no
P(1) Ir(1) N(1) C(1) . . . . -89.73(3) no
P(1) Ir(1) N(1) C(13) . . . . 90.27(3) no
P(1) Ir(1) C(1) N(1) . . . . 91.02(3) no
P(1) Ir(1) C(1) C(2) . . . . 91.02(3) no
P(1) Ir(1) C(1) C(14) . . . . -88.98(3) no
P(1) Ir(1) C(10) C(9) . . . . -92.37(3) no
P(1) Ir(1) C(10) C(11) . . . . -92.37(3) no
P(1) Ir(1) C(11) C(10) . . . . 87.69(3) no
P(1) Ir(1) C(11) C(12) . . . . -92.31(3) no
P(1) Ir(1) C(12) C(7) . . . . 88.23(3) no
P(1) Ir(1) C(12) C(11) . . . . 88.23(3) no
P(1) Ir(1) C(12) C(13) . . . . -91.77(3) no
P(1) Ir(1) C(13) N(1) . . . . -90.79(3) no
P(1) Ir(1) C(13) C(4) . . . . -90.79(3) no
P(1) Ir(1) C(13) C(12) . . . . 89.21(3) no
P(1) C(16) C(17) C(18) . . . . 173.8(4) no
P(1) C(16) C(21) C(20) . . . . -174.5(5) no
P(1) C(22) C(23) C(24) . . . . -179.2(4) no
P(1) C(22) C(27) C(26) . . . . 179.5(4) no
P(1) C(28) C(29) C(30) . . . . 179.2(4) no
P(1) C(28) C(33) C(32) . . . . -178.5(4) no
N(1) Ir(1) P(1) C(16) . . . . -33.0(2) no
N(1) Ir(1) P(1) C(22) . . . . 87.7(2) no
N(1) Ir(1) P(1) C(28) . . . . -153.2(2) no
N(1) Ir(1) P(1) C(16) . . . . 33.0(2) no
N(1) Ir(1) P(1) C(22) . . . . -87.7(2) no
N(1) Ir(1) P(1) C(28) . . . . 153.2(2) no
N(1) Ir(1) C(1) C(2) . . . . 0.0000(1) no
N(1) Ir(1) C(1) C(14) . . . . 180.0000(2) no
N(1) Ir(1) C(10) C(9) . . . . 0.0000(1) no
N(1) Ir(1) C(10) C(11) . . . . 0.0000(2) no
N(1) Ir(1) C(11) C(10) . . . . 180.0000 no
N(1) Ir(1) C(11) C(12) . . . . 0.0000 no
N(1) Ir(1) C(12) C(7) . . . . 180.0000(1) no
N(1) Ir(1) C(12) C(11) . . . . 180.0000(1) no
N(1) Ir(1) C(12) C(13) . . . . 0.0000(2) no
N(1) Ir(1) C(13) C(4) . . . . 0.0000(1) no
N(1) Ir(1) C(13) C(12) . . . . 180.0000 no
N(1) C(1) Ir(1) C(10) . . . . 0.0000(2) no
N(1) C(1) Ir(1) C(11) . . . . 0.0000 no
N(1) C(1) Ir(1) C(12) . . . . 0.0000(2) no
N(1) C(1) Ir(1) C(13) . . . . 0.0000(1) no
N(1) C(1) C(2) C(3) . . . . 0.0000 no
N(1) C(1) C(14) C(15) . . . . 117.8(5) no
N(1) C(1) C(14) C(15) . . . . -117.8(5) no
N(1) C(13) Ir(1) C(1) . . . . 0.0000(1) no
N(1) C(13) Ir(1) C(10) . . . . 180.0000(2) no
N(1) C(13) Ir(1) C(11) . . . . 180.0000 no
N(1) C(13) Ir(1) C(12) . . . . 180.0000 no
N(1) C(13) C(4) C(3) . . . . 0.0000(1) no
N(1) C(13) C(4) C(5) . . . . 180.0000 no
N(1) C(13) C(12) C(7) . . . . 180.0000 no
N(1) C(13) C(12) C(11) . . . . 0.0000(1) no
C(1) Ir(1) P(1) C(16) . . . . -51.8(2) no
C(1) Ir(1) P(1) C(22) . . . . 68.9(2) no
C(1) Ir(1) P(1) C(28) . . . . -172.0(2) no
C(1) Ir(1) P(1) C(16) . . . . 51.8(2) no
C(1) Ir(1) P(1) C(22) . . . . -68.9(2) no
C(1) Ir(1) P(1) C(28) . . . . 172.0(2) no
C(1) Ir(1) N(1) C(13) . . . . 180.0000 no
C(1) Ir(1) C(10) C(9) . . . . 0.0000(2) no
C(1) Ir(1) C(10) C(11) . . . . 0.0000 no
C(1) Ir(1) C(11) C(10) . . . . 180.0000(1) no
C(1) Ir(1) C(11) C(12) . . . . 0.0000(1) no
C(1) Ir(1) C(12) C(7) . . . . 180.0000(2) no
C(1) Ir(1) C(12) C(11) . . . . 180.0000(1) no
C(1) Ir(1) C(12) C(13) . . . . 0.0000(2) no
C(1) Ir(1) C(13) C(4) . . . . 0.0000 no
C(1) Ir(1) C(13) C(12) . . . . 180.0000(2) no
C(1) N(1) Ir(1) C(10) . . . . 180.0000(1) no
C(1) N(1) Ir(1) C(11) . . . . 180.0000(1) no
C(1) N(1) Ir(1) C(12) . . . . 180.0000(2) no
C(1) N(1) Ir(1) C(13) . . . . 180.0000(1) no
C(1) N(1) C(13) C(4) . . . . 0.0000(1) no
C(1) N(1) C(13) C(12) . . . . 180.0000(2) no
C(1) C(2) C(3) C(4) . . . . 0.0000(2) no
C(2) C(1) Ir(1) C(10) . . . . 0.0000(1) no
C(2) C(1) Ir(1) C(11) . . . . 0.0000(1) no
C(2) C(1) Ir(1) C(12) . . . . 0.0000(1) no
C(2) C(1) Ir(1) C(13) . . . . 0.0000 no
C(2) C(1) N(1) C(13) . . . . 0.0000(1) no
C(2) C(1) C(14) C(15) . . . . -62.2(5) no
C(2) C(1) C(14) C(15) . . . . 62.2(5) no
C(2) C(3) C(4) C(5) . . . . 180.0000(1) no
C(2) C(3) C(4) C(13) . . . . 0.0000(2) no
C(3) C(2) C(1) C(14) . . . . 180.0000 no
C(3) C(4) C(5) C(6) . . . . 180.0000(1) no
C(3) C(4) C(13) C(12) . . . . 180.0000(1) no
C(4) C(5) C(6) C(7) . . . . 0.0000(1) no
C(4) C(13) Ir(1) C(10) . . . . 180.0000(1) no
C(4) C(13) Ir(1) C(11) . . . . 180.0000(1) no
C(4) C(13) Ir(1) C(12) . . . . 180.0000 no
C(4) C(13) C(12) C(7) . . . . 0.0000(1) no
C(4) C(13) C(12) C(11) . . . . 180.0000(4) no
C(5) C(4) C(13) C(12) . . . . 0.0000(3) no
C(5) C(6) C(7) C(8) . . . . 180.0000(1) no
C(5) C(6) C(7) C(12) . . . . 0.0000(2) no
C(6) C(5) C(4) C(13) . . . . 0.0000(1) no
C(6) C(7) C(8) C(9) . . . . 180.0000(2) no
C(6) C(7) C(12) C(11) . . . . 180.0000(1) no
C(6) C(7) C(12) C(13) . . . . 0.0000 no
C(7) C(8) C(9) C(10) . . . . 0.0000(1) no
C(7) C(12) Ir(1) C(10) . . . . 0.0000(1) no
C(7) C(12) Ir(1) C(11) . . . . 0.0000(1) no
C(7) C(12) Ir(1) C(13) . . . . 180.0000(1) no
C(7) C(12) C(11) C(10) . . . . 0.0000(2) no
C(8) C(7) C(12) C(11) . . . . 0.0000(1) no
C(8) C(7) C(12) C(13) . . . . 180.0000(1) no
C(8) C(9) C(10) C(11) . . . . 0.0000(2) no
C(9) C(8) C(7) C(12) . . . . 0.0000(1) no
C(9) C(10) Ir(1) C(11) . . . . 0.0000(1) no
C(9) C(10) Ir(1) C(12) . . . . 0.0000(1) no
C(9) C(10) Ir(1) C(13) . . . . 0.0000(1) no
C(9) C(10) C(11) C(12) . . . . 0.0000(3) no
C(10) Ir(1) P(1) C(16) . . . . 69.7(3) no
C(10) Ir(1) P(1) C(22) . . . . -169.6(3) no
C(10) Ir(1) P(1) C(28) . . . . -50.5(3) no
C(10) Ir(1) P(1) C(16) . . . . -69.7(3) no
C(10) Ir(1) P(1) C(22) . . . . 169.6(3) no
C(10) Ir(1) P(1) C(28) . . . . 50.5(3) no
C(10) Ir(1) N(1) C(13) . . . . 0.0000(1) no
C(10) Ir(1) C(1) C(14) . . . . 180.0000(2) no
C(10) Ir(1) C(11) C(12) . . . . 180.0000(4) no
C(10) Ir(1) C(12) C(11) . . . . 0.0000 no
C(10) Ir(1) C(12) C(13) . . . . 180.0000(1) no
C(10) Ir(1) C(13) C(12) . . . . 0.0000(3) no
C(10) C(11) Ir(1) C(12) . . . . 180.0000(4) no
C(10) C(11) Ir(1) C(13) . . . . 180.0000(1) no
C(10) C(11) C(12) C(13) . . . . 180.0000(2) no
C(11) Ir(1) P(1) C(16) . . . . 48.9(3) no
C(11) Ir(1) P(1) C(22) . . . . 169.6(3) no
C(11) Ir(1) P(1) C(28) . . . . -71.3(3) no
C(11) Ir(1) P(1) C(16) . . . . -48.9(3) no
C(11) Ir(1) P(1) C(22) . . . . -169.6(3) no
C(11) Ir(1) P(1) C(28) . . . . 71.3(3) no
C(11) Ir(1) N(1) C(13) . . . . 0.0000(3) no
C(11) Ir(1) C(1) C(14) . . . . 180.0000(1) no
C(11) Ir(1) C(12) C(13) . . . . 180.0000(1) no
C(11) Ir(1) C(13) C(12) . . . . 0.0000(1) no
C(11) C(10) Ir(1) C(12) . . . . 0.0000(1) no
C(11) C(10) Ir(1) C(13) . . . . 0.0000(1) no
C(11) C(12) Ir(1) C(13) . . . . 180.0000(1) no
C(12) Ir(1) P(1) C(16) . . . . 21.6(2) no
C(12) Ir(1) P(1) C(22) . . . . 142.3(2) no
C(12) Ir(1) P(1) C(28) . . . . -98.6(3) no
C(12) Ir(1) P(1) C(16) . . . . -21.6(2) no
C(12) Ir(1) P(1) C(22) . . . . -142.3(2) no
C(12) Ir(1) P(1) C(28) . . . . 98.6(3) no
C(12) Ir(1) N(1) C(13) . . . . 0.0000 no
C(12) Ir(1) C(1) C(14) . . . . 180.0000(1) no
C(12) C(11) Ir(1) C(13) . . . . 0.0000 no
C(13) Ir(1) P(1) C(16) . . . . -7.2(2) no
C(13) Ir(1) P(1) C(22) . . . . 113.5(2) no
C(13) Ir(1) P(1) C(28) . . . . -127.4(2) no
C(13) Ir(1) P(1) C(16) . . . . 7.2(2) no
C(13) Ir(1) P(1) C(22) . . . . -113.5(2) no
C(13) Ir(1) P(1) C(28) . . . . 127.4(2) no
C(13) Ir(1) C(1) C(14) . . . . 180.0000(1) no
C(13) N(1) C(1) C(14) . . . . 180.0000(4) no
C(16) P(1) C(22) C(23) . . . . 152.3(4) no
C(16) P(1) C(22) C(27) . . . . -28.2(5) no
C(16) P(1) C(28) C(29) . . . . 44.1(5) no
C(16) P(1) C(28) C(33) . . . . -137.2(4) no
C(16) C(17) C(18) C(19) . . . . 1.5(9) no
C(16) C(21) C(20) C(19) . . . . 0.7(9) no
C(17) C(16) P(1) C(22) . . . . 153.2(4) no
C(17) C(16) P(1) C(28) . . . . 43.7(4) no
C(17) C(16) C(21) C(20) . . . . -1.5(8) no
C(17) C(18) C(19) C(20) . . . . -2(1) no
C(18) C(17) C(16) C(21) . . . . 0.5(8) no
C(18) C(19) C(20) C(21) . . . . 1(1) no
C(21) C(16) P(1) C(22) . . . . -33.8(5) no
C(21) C(16) P(1) C(28) . . . . -143.2(4) no
C(22) P(1) C(28) C(29) . . . . -68.6(5) no
C(22) P(1) C(28) C(33) . . . . 110.2(4) no
C(22) C(23) C(24) C(25) . . . . -0.2(9) no
C(22) C(27) C(26) C(25) . . . . -0.3(9) no
C(23) C(22) P(1) C(28) . . . . -99.3(4) no
C(23) C(22) C(27) C(26) . . . . -1.0(8) no
C(23) C(24) C(25) C(26) . . . . -1(1) no
C(24) C(23) C(22) C(27) . . . . 1.2(8) no
C(24) C(25) C(26) C(27) . . . . 1(1) no
C(27) C(22) P(1) C(28) . . . . 80.2(5) no
C(28) C(29) C(30) C(31) . . . . -0.5(9) no
C(28) C(33) C(32) C(31) . . . . -0.8(8) no
C(29) C(28) C(33) C(32) . . . . 0.2(8) no
C(29) C(30) C(31) C(32) . . . . -0.1(9) no
C(30) C(29) C(28) C(33) . . . . 0.4(8) no
C(30) C(31) C(32) C(33) . . . . 0.7(9) no
