#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:03:04 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/87/7058746.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_7058746
loop_
_publ_author_name
'Belyaev, Andrey'
'Kolesnikov, Ilya'
'Melnikov, Alexei S.'
'Gurzhiy, Vladislav V.'
'Tunik, Sergey P.'
'Koshevoy, Igor O.'
_publ_section_title
;
 Solution versus solid-state dual emission of the Au(i)-alkynyl
 diphosphine complexes via modification of polyaromatic spacers
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13741
_journal_paper_doi               10.1039/C9NJ03426A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C50 H36 Au2 P2, C H2 Cl2'
_chemical_formula_sum            'C51 H38 Au2 Cl2 P2'
_chemical_formula_weight         1177.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-03-17 deposited with the CCDC.    2019-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.544(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2923(9)
_cell_length_b                   10.4445(2)
_cell_length_c                   21.9593(8)
_cell_measurement_reflns_used    10722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.5530
_cell_measurement_theta_min      3.5090
_cell_volume                     4289.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   -3.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.1623  -57.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega   67.00  117.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0373 -178.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0373  -38.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0373   57.0000    0.0000 104
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0286972000
_diffrn_orient_matrix_UB_12      -0.0417508000
_diffrn_orient_matrix_UB_13      0.0061138000
_diffrn_orient_matrix_UB_21      -0.0230056000
_diffrn_orient_matrix_UB_22      -0.0534818000
_diffrn_orient_matrix_UB_23      -0.0071238000
_diffrn_orient_matrix_UB_31      -0.0092042000
_diffrn_orient_matrix_UB_32      0.0035225000
_diffrn_orient_matrix_UB_33      -0.0355510000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14471
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.413
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colorless'
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.870
_refine_diff_density_min         -2.002
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         6165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0230P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5523
_reflns_number_total             6165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03426a2.cif
_cod_data_source_block           Complex_10
_cod_depositor_comments
'Adding full bibliography for 7058741--7058748.cif.'
_cod_database_code               7058746
_shelxl_version_number           2013-4
_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.
;
_reflns_odcompleteness_completeness 96.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.02
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H33A(0.5) H33B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.42544(2) 0.77648(2) 0.67919(2) 0.01380(5) Uani 1 1 d . . .
P1 P 0.45205(5) 0.68842(9) 0.59933(4) 0.01316(17) Uani 1 1 d . . .
C1 C 0.46547(18) 0.8053(4) 0.54533(16) 0.0141(7) Uani 1 1 d . . .
C2 C 0.48685(18) 0.9267(4) 0.57046(16) 0.0143(7) Uani 1 1 d . . .
H2 H 0.4906 0.9493 0.6131 0.017 Uiso 1 1 calc R . .
C3 C 0.50325(18) 1.0183(4) 0.53266(15) 0.0133(7) Uani 1 1 d . . .
C4 C 0.52713(19) 1.1426(4) 0.55815(16) 0.0166(7) Uani 1 1 d . . .
H4 H 0.5324 1.1660 0.6012 0.020 Uiso 1 1 calc R . .
C5 C 0.5427(2) 1.2295(4) 0.52077(18) 0.0185(8) Uani 1 1 d . . .
H5 H 0.5586 1.3110 0.5384 0.022 Uiso 1 1 calc R . .
C11 C 0.38885(18) 0.8566(4) 0.73946(17) 0.0156(7) Uani 1 1 d . . .
C12 C 0.36235(19) 0.9032(4) 0.77078(17) 0.0188(8) Uani 1 1 d . . .
C15 C 0.32679(18) 0.9568(4) 0.80711(17) 0.0177(7) Uani 1 1 d . . .
C16 C 0.37866(19) 0.5872(4) 0.53971(16) 0.0160(7) Uani 1 1 d . . .
C17 C 0.31409(19) 0.6453(4) 0.49254(18) 0.0224(8) Uani 1 1 d . . .
H17 H 0.3107 0.7341 0.4894 0.027 Uiso 1 1 calc R . .
C18 C 0.2555(2) 0.5708(5) 0.45070(19) 0.0263(9) Uani 1 1 d . . .
H18 H 0.2128 0.6099 0.4196 0.032 Uiso 1 1 calc R . .
C19 C 0.2596(2) 0.4382(5) 0.4546(2) 0.0332(11) Uani 1 1 d . . .
H19 H 0.2198 0.3885 0.4267 0.040 Uiso 1 1 calc R . .
C20 C 0.3235(2) 0.3804(5) 0.5003(2) 0.0312(10) Uani 1 1 d . . .
H20 H 0.3267 0.2916 0.5027 0.037 Uiso 1 1 calc R . .
C21 C 0.3826(2) 0.4536(4) 0.54259(19) 0.0254(9) Uani 1 1 d . . .
H21 H 0.4253 0.4137 0.5731 0.030 Uiso 1 1 calc R . .
C22 C 0.52965(18) 0.5854(4) 0.63379(16) 0.0151(7) Uani 1 1 d . . .
C23 C 0.5422(2) 0.5074(5) 0.6890(2) 0.0353(12) Uani 1 1 d . . .
H23 H 0.5113 0.5105 0.7078 0.042 Uiso 1 1 calc R . .
C24 C 0.6001(2) 0.4242(5) 0.7172(2) 0.0394(12) Uani 1 1 d . . .
H24 H 0.6070 0.3696 0.7534 0.047 Uiso 1 1 calc R . .
C25 C 0.6468(2) 0.4238(4) 0.6910(2) 0.0299(10) Uani 1 1 d . . .
H25 H 0.6867 0.3709 0.7107 0.036 Uiso 1 1 calc R . .
C26 C 0.6357(2) 0.4997(4) 0.6363(2) 0.0267(9) Uani 1 1 d . . .
H26 H 0.6675 0.4972 0.6185 0.032 Uiso 1 1 calc R . .
C27 C 0.5768(2) 0.5811(4) 0.60715(18) 0.0221(8) Uani 1 1 d . . .
H27 H 0.5691 0.6327 0.5697 0.026 Uiso 1 1 calc R . .
C28 C 0.3002(2) 1.0811(4) 0.7939(2) 0.0254(9) Uani 1 1 d . . .
H28 H 0.3077 1.1320 0.7631 0.031 Uiso 1 1 calc R . .
C29 C 0.2627(2) 1.1306(4) 0.8260(2) 0.0325(10) Uani 1 1 d . . .
H29 H 0.2448 1.2136 0.8163 0.039 Uiso 1 1 calc R . .
C30 C 0.2521(2) 1.0567(5) 0.8716(2) 0.0359(11) Uani 1 1 d . . .
H30 H 0.2272 1.0895 0.8932 0.043 Uiso 1 1 calc R . .
C31 C 0.2785(3) 0.9331(6) 0.8857(2) 0.0429(13) Uani 1 1 d . . .
H31 H 0.2716 0.8835 0.9172 0.052 Uiso 1 1 calc R . .
C32 C 0.3153(2) 0.8823(5) 0.8534(2) 0.0321(10) Uani 1 1 d . . .
H32 H 0.3321 0.7986 0.8627 0.039 Uiso 1 1 calc R . .
Cl1 Cl 0.44421(7) 0.19637(13) 0.67699(5) 0.0358(3) Uani 1 1 d . . .
C33 C 0.5000 0.1042(7) 0.7500 0.0412(17) Uani 1 2 d S T P
H33A H 0.5295 0.0494 0.7384 0.049 Uiso 0.5 1 calc R . .
H33B H 0.4705 0.0494 0.7616 0.049 Uiso 0.5 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Au Au -2.0133 8.8022 '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'
P P 0.1023 0.0942 '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
P1 Au1 Au1 104.53(2) . 2_656
C11 Au1 Au1 82.96(9) . 2_656
C11 Au1 P1 172.51(10) . .
C1 P1 Au1 113.93(13) . .
C1 P1 C16 105.62(16) . .
C16 P1 Au1 110.13(12) . .
C22 P1 Au1 115.59(11) . .
C22 P1 C1 106.02(17) . .
C22 P1 C16 104.69(18) . .
C2 C1 P1 119.0(2) . .
C2 C1 C5 120.1(3) . 5_676
C5 C1 P1 120.9(3) 5_676 .
C1 C2 H2 119.4 . .
C1 C2 C3 121.1(3) . .
C3 C2 H2 119.4 . .
C2 C3 C3 118.4(4) . 5_676
C4 C3 C2 122.2(3) . .
C4 C3 C3 119.3(4) . 5_676
C3 C4 H4 119.4 . .
C5 C4 C3 121.2(3) . .
C5 C4 H4 119.4 . .
C1 C5 H5 120.1 5_676 .
C4 C5 C1 119.8(4) . 5_676
C4 C5 H5 120.1 . .
C12 C11 Au1 175.1(3) . .
C11 C12 C15 177.2(4) . .
C28 C15 C12 120.8(4) . .
C28 C15 C32 118.6(4) . .
C32 C15 C12 120.4(4) . .
C17 C16 P1 118.7(3) . .
C21 C16 P1 122.3(3) . .
C21 C16 C17 118.8(4) . .
C16 C17 H17 119.9 . .
C18 C17 C16 120.1(4) . .
C18 C17 H17 119.9 . .
C17 C18 H18 119.7 . .
C17 C18 C19 120.7(4) . .
C19 C18 H18 119.7 . .
C18 C19 H19 120.3 . .
C20 C19 C18 119.4(4) . .
C20 C19 H19 120.3 . .
C19 C20 H20 119.7 . .
C21 C20 C19 120.6(4) . .
C21 C20 H20 119.7 . .
C16 C21 H21 119.8 . .
C20 C21 C16 120.3(4) . .
C20 C21 H21 119.8 . .
C23 C22 P1 118.4(3) . .
C23 C22 C27 118.6(4) . .
C27 C22 P1 123.0(3) . .
C22 C23 H23 119.3 . .
C22 C23 C24 121.5(4) . .
C24 C23 H23 119.3 . .
C23 C24 H24 120.6 . .
C25 C24 C23 118.8(4) . .
C25 C24 H24 120.6 . .
C24 C25 H25 119.4 . .
C26 C25 C24 121.1(4) . .
C26 C25 H25 119.4 . .
C25 C26 H26 120.1 . .
C25 C26 C27 119.9(4) . .
C27 C26 H26 120.1 . .
C22 C27 C26 120.1(4) . .
C22 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C15 C28 H28 119.5 . .
C15 C28 C29 121.0(4) . .
C29 C28 H28 119.5 . .
C28 C29 H29 120.1 . .
C30 C29 C28 119.8(4) . .
C30 C29 H29 120.1 . .
C29 C30 H30 120.0 . .
C29 C30 C31 120.0(4) . .
C31 C30 H30 120.0 . .
C30 C31 H31 119.6 . .
C30 C31 C32 120.7(5) . .
C32 C31 H31 119.6 . .
C15 C32 H32 120.1 . .
C31 C32 C15 119.9(4) . .
C31 C32 H32 120.1 . .
Cl1 C33 Cl1 113.6(4) . 2_656
Cl1 C33 H33A 108.9 . .
Cl1 C33 H33A 108.9 2_656 .
Cl1 C33 H33B 108.9 2_656 .
Cl1 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au1 3.2118(3) 2_656
Au1 P1 2.2785(9) .
Au1 C11 2.011(4) .
P1 C1 1.817(4) .
P1 C16 1.822(4) .
P1 C22 1.807(4) .
C1 C2 1.371(5) .
C1 C5 1.424(5) 5_676
C2 H2 0.9300 .
C2 C3 1.415(5) .
C3 C3 1.426(6) 5_676
C3 C4 1.409(5) .
C4 H4 0.9300 .
C4 C5 1.366(5) .
C5 C1 1.424(5) 5_676
C5 H5 0.9300 .
C11 C12 1.183(5) .
C12 C15 1.449(5) .
C15 C28 1.390(6) .
C15 C32 1.393(6) .
C16 C17 1.404(5) .
C16 C21 1.397(6) .
C17 H17 0.9300 .
C17 C18 1.383(6) .
C18 H18 0.9300 .
C18 C19 1.388(7) .
C19 H19 0.9300 .
C19 C20 1.385(6) .
C20 H20 0.9300 .
C20 C21 1.384(5) .
C21 H21 0.9300 .
C22 C23 1.375(5) .
C22 C27 1.383(5) .
C23 H23 0.9300 .
C23 C24 1.389(7) .
C24 H24 0.9300 .
C24 C25 1.366(6) .
C25 H25 0.9300 .
C25 C26 1.362(6) .
C26 H26 0.9300 .
C26 C27 1.393(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C28 C29 1.394(6) .
C29 H29 0.9300 .
C29 C30 1.367(7) .
C30 H30 0.9300 .
C30 C31 1.382(8) .
C31 H31 0.9300 .
C31 C32 1.389(6) .
C32 H32 0.9300 .
Cl1 C33 1.757(4) .
C33 Cl1 1.758(4) 2_656
C33 H33A 0.9700 .
C33 H33B 0.9700 .
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
Au1 P1 C1 C2 25.4(3) . .
Au1 P1 C1 C5 -157.6(3) . 5_676
Au1 P1 C16 C17 69.5(3) . .
Au1 P1 C16 C21 -105.8(3) . .
Au1 P1 C22 C23 37.5(4) . .
Au1 P1 C22 C27 -142.6(3) . .
P1 C1 C2 C3 175.2(3) . .
P1 C16 C17 C18 -174.5(3) . .
P1 C16 C21 C20 174.3(3) . .
P1 C22 C23 C24 178.8(4) . .
P1 C22 C27 C26 179.8(3) . .
C1 P1 C16 C17 -53.9(3) . .
C1 P1 C16 C21 130.7(3) . .
C1 P1 C22 C23 164.8(3) . .
C1 P1 C22 C27 -15.3(4) . .
C1 C2 C3 C3 0.3(6) . 5_676
C1 C2 C3 C4 -178.3(3) . .
C2 C3 C4 C5 180.0(4) . .
C3 C3 C4 C5 1.4(6) 5_676 .
C3 C4 C5 C1 0.2(6) . 5_676
C5 C1 C2 C3 -1.9(5) 5_676 .
C12 C15 C28 C29 176.5(4) . .
C12 C15 C32 C31 -177.3(4) . .
C15 C28 C29 C30 0.6(6) . .
C16 P1 C1 C2 146.4(3) . .
C16 P1 C1 C5 -36.6(3) . 5_676
C16 P1 C22 C23 -83.8(4) . .
C16 P1 C22 C27 96.1(3) . .
C16 C17 C18 C19 -0.1(6) . .
C17 C16 C21 C20 -1.0(6) . .
C17 C18 C19 C20 -0.8(6) . .
C18 C19 C20 C21 0.8(6) . .
C19 C20 C21 C16 0.1(6) . .
C21 C16 C17 C18 1.0(5) . .
C22 P1 C1 C2 -102.9(3) . .
C22 P1 C1 C5 74.2(3) . 5_676
C22 P1 C16 C17 -165.6(3) . .
C22 P1 C16 C21 19.1(4) . .
C22 C23 C24 C25 2.5(8) . .
C23 C22 C27 C26 -0.4(6) . .
C23 C24 C25 C26 -2.5(8) . .
C24 C25 C26 C27 1.2(7) . .
C25 C26 C27 C22 0.3(6) . .
C27 C22 C23 C24 -1.0(7) . .
C28 C15 C32 C31 -0.6(6) . .
C28 C29 C30 C31 -0.2(7) . .
C29 C30 C31 C32 -0.6(8) . .
C30 C31 C32 C15 1.0(7) . .
C32 C15 C28 C29 -0.1(6) . .
