#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:57:37 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/78/7237869.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_7237869
loop_
_publ_author_name
'Ma, Fulong'
'Cheng, Yu'
'Zheng, Yu'
'Ji, Hefang'
'Hasrat, Kamran'
'Qi, Zhengjian'
_publ_section_title
;
 Rational design of thermally activated delayed fluorescence emitters with
 aggregation-induced emission employing combined charge transfer pathways
 for fabricating efficient non-doped OLEDs
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9413
_journal_paper_doi               10.1039/C9TC02467K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C68 H44 N2 O2 S2'
_chemical_formula_weight         985.17
_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'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-05-10 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.189(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5727(13)
_cell_length_b                   11.4734(5)
_cell_length_c                   23.3323(11)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    193.(2)
_cell_measurement_theta_max      55.3869
_cell_measurement_theta_min      3.1615
_cell_volume                     6511.1(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_type           ' Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47973
_diffrn_reflns_theta_full        57.09
_diffrn_reflns_theta_max         57.09
_diffrn_reflns_theta_min         3.16
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0493
_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)+(0.0757P)²+1.4391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                4497
_reflns_number_total             6660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc02467k2.cif
_cod_data_source_block           ZNZ3430
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237869
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
S S1 0.45508(3) 0.66155(5) 0.39490(3) 0.05290(18) Uani d . . 1
N N1 0.35678(7) 0.24911(14) 0.24227(6) 0.0381(4) Uani d . . 1
O O1 0.39909(7) 0.19823(14) 0.54509(7) 0.0560(4) Uani d . . 1
C C1 0.43152(8) 0.20252(17) 0.51009(8) 0.0357(4) Uani d . . 1
C C2 0.43880(8) 0.31203(16) 0.47781(8) 0.0338(4) Uani d . . 1
C C3 0.48644(8) 0.33309(17) 0.45344(8) 0.0369(4) Uani d . . 1
H H3 0.513928 0.27447 0.455162 0.044 Uiso calc U R 1
C C4 0.49424(9) 0.43837(18) 0.42673(9) 0.0419(5) Uani d . . 1
H H4 0.526975 0.453115 0.410646 0.05 Uiso calc U R 1
C C5 0.45295(9) 0.52203(17) 0.42403(8) 0.0385(5) Uani d . . 1
C C7 0.39750(8) 0.39560(16) 0.47431(8) 0.0353(4) Uani d . . 1
H H7 0.364978 0.380658 0.490744 0.042 Uiso calc U R 1
C C6 0.40389(8) 0.50108(16) 0.44673(8) 0.0356(4) Uani d . . 1
C C8 0.36668(9) 0.60056(17) 0.43853(8) 0.0398(5) Uani d . . 1
C C9 0.31337(10) 0.6101(2) 0.45132(9) 0.0517(6) Uani d . . 1
H H9 0.296562 0.546491 0.468071 0.062 Uiso calc U R 1
C C10 0.28503(12) 0.7136(2) 0.43934(10) 0.0615(7) Uani d . . 1
H H10 0.248241 0.720332 0.447108 0.074 Uiso calc U R 1
C C12 0.36207(12) 0.79978(19) 0.40196(11) 0.0604(7) Uani d . . 1
H H12 0.378557 0.864192 0.385483 0.072 Uiso calc U R 1
C C13 0.39020(10) 0.69420(18) 0.41256(9) 0.0465(5) Uani d . . 1
C C14 0.46569(8) 0.09670(16) 0.50239(8) 0.0316(4) Uani d . . 1
C C15 0.49421(8) 0.04817(16) 0.55256(8) 0.0334(4) Uani d . . 1
H H15 0.489818 0.081887 0.588802 0.04 Uiso calc U R 1
C C16 0.47118(7) 0.04745(16) 0.44807(8) 0.0313(4) Uani d . . 1
C C17 0.44027(8) 0.09268(16) 0.39351(8) 0.0312(4) Uani d . . 1
C C18 0.38534(8) 0.12555(16) 0.38941(8) 0.0327(4) Uani d . . 1
H H18 0.366388 0.113727 0.421699 0.039 Uiso calc U R 1
C C19 0.35774(8) 0.17474(17) 0.33980(8) 0.0337(4) Uani d . . 1
H H19 0.320238 0.196289 0.338299 0.04 Uiso calc U R 1
C C20 0.38441(8) 0.19311(17) 0.29184(8) 0.0334(4) Uani d . . 1
C C21 0.43840(8) 0.15613(19) 0.29444(9) 0.0418(5) Uani d . . 1
H H21 0.456677 0.164508 0.261437 0.05 Uiso calc U R 1
C C22 0.46594(8) 0.10728(18) 0.34439(8) 0.0393(5) Uani d . . 1
H H22 0.503041 0.083173 0.345321 0.047 Uiso calc U R 1
C C23 0.32233(8) 0.34631(17) 0.24930(8) 0.0343(4) Uani d . . 1
C C24 0.33898(9) 0.43335(19) 0.28896(9) 0.0466(5) Uani d . . 1
H H24 0.373748 0.428252 0.312552 0.056 Uiso calc U R 1
C C25 0.30515(10) 0.5276(2) 0.29432(10) 0.0554(6) Uani d . . 1
H H25 0.31688 0.587177 0.321598 0.066 Uiso calc U R 1
C C26 0.25462(10) 0.5363(2) 0.26057(10) 0.0555(6) Uani d . . 1
H H26 0.231431 0.601214 0.264374 0.067 Uiso calc U R 1
C C27 0.23827(9) 0.4500(2) 0.22147(10) 0.0528(6) Uani d . . 1
H H27 0.203544 0.455631 0.197823 0.063 Uiso calc U R 1
C C28 0.27136(9) 0.35490(18) 0.21583(9) 0.0429(5) Uani d . . 1
H H28 0.259118 0.295139 0.188864 0.052 Uiso calc U R 1
C C29 0.36602(8) 0.21638(19) 0.18559(8) 0.0371(5) Uani d . . 1
C C30 0.36937(9) 0.1001(2) 0.17083(9) 0.0484(5) Uani d . . 1
H H30 0.366335 0.041318 0.198881 0.058 Uiso calc U R 1
C C31 0.37719(10) 0.0691(3) 0.11485(11) 0.0623(7) Uani d . . 1
H H31 0.380076 -0.010855 0.105102 0.075 Uiso calc U R 1
C C32 0.38072(10) 0.1523(3) 0.07402(11) 0.0660(8) Uani d . . 1
H H32 0.385634 0.130524 0.035816 0.079 Uiso calc U R 1
C C33 0.37717(9) 0.2678(3) 0.08814(10) 0.0653(8) Uani d . . 1
H H33 0.379611 0.325703 0.059534 0.078 Uiso calc U R 1
C C34 0.37004(9) 0.3009(2) 0.14393(9) 0.0502(6) Uani d . . 1
H H34 0.367933 0.381153 0.153444 0.06 Uiso calc U R 1
C C11 0.30988(13) 0.8072(2) 0.41616(11) 0.0665(8) Uani d . . 1
H H11 0.290293 0.878533 0.409906 0.08 Uiso calc U R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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_site_symmetry_1
_geom_angle
C5 S1 C13 . 91.48(10)
C20 N1 C29 . 121.33(15)
C20 N1 C23 . 119.16(15)
C29 N1 C23 . 119.33(15)
O1 C1 C2 . 120.63(18)
O1 C1 C14 . 118.48(17)
C2 C1 C14 . 120.83(17)
C7 C2 C3 . 120.34(18)
C7 C2 C1 . 118.20(18)
C3 C2 C1 . 121.42(17)
C4 C3 C2 . 120.86(18)
C4 C3 H3 . 119.6
C2 C3 H3 . 119.6
C3 C4 C5 . 118.37(19)
C3 C4 H4 . 120.8
C5 C4 H4 . 120.8
C4 C5 C6 . 121.62(18)
C4 C5 S1 . 126.08(16)
C6 C5 S1 . 112.30(15)
C6 C7 C2 . 119.88(19)
C6 C7 H7 . 120.1
C2 C7 H7 . 120.1
C7 C6 C5 . 118.89(18)
C7 C6 C8 . 129.22(19)
C5 C6 C8 . 111.86(18)
C9 C8 C13 . 119.55(19)
C9 C8 C6 . 128.8(2)
C13 C8 C6 . 111.6(2)
C10 C9 C8 . 119.2(3)
C10 C9 H9 . 120.4
C8 C9 H9 . 120.4
C11 C10 C9 . 120.5(3)
C11 C10 H10 . 119.8
C9 C10 H10 . 119.8
C11 C12 C13 . 117.8(3)
C11 C12 H12 . 121.1
C13 C12 H12 . 121.1
C8 C13 C12 . 121.2(2)
C8 C13 S1 . 112.69(15)
C12 C13 S1 . 126.1(2)
C15 C14 C16 . 119.59(17)
C15 C14 C1 . 116.49(17)
C16 C14 C1 . 123.90(16)
C16 C15 C14 5_656 122.86(18)
C16 C15 H15 5_656 118.6
C14 C15 H15 . 118.6
C15 C16 C14 5_656 117.55(16)
C15 C16 C17 5_656 120.49(17)
C14 C16 C17 . 121.93(16)
C18 C17 C22 . 117.31(16)
C18 C17 C16 . 121.85(16)
C22 C17 C16 . 120.80(17)
C19 C18 C17 . 121.71(17)
C19 C18 H18 . 119.1
C17 C18 H18 . 119.1
C18 C19 C20 . 120.43(18)
C18 C19 H19 . 119.8
C20 C19 H19 . 119.8
C21 C20 C19 . 118.44(17)
C21 C20 N1 . 121.43(17)
C19 C20 N1 . 120.13(17)
C22 C21 C20 . 120.82(18)
C22 C21 H21 . 119.6
C20 C21 H21 . 119.6
C21 C22 C17 . 121.18(18)
C21 C22 H22 . 119.4
C17 C22 H22 . 119.4
C28 C23 C24 . 118.98(18)
C28 C23 N1 . 119.78(17)
C24 C23 N1 . 121.24(17)
C25 C24 C23 . 120.12(19)
C25 C24 H24 . 119.9
C23 C24 H24 . 119.9
C26 C25 C24 . 120.7(2)
C26 C25 H25 . 119.7
C24 C25 H25 . 119.7
C27 C26 C25 . 119.0(2)
C27 C26 H26 . 120.5
C25 C26 H26 . 120.5
C26 C27 C28 . 121.0(2)
C26 C27 H27 . 119.5
C28 C27 H27 . 119.5
C27 C28 C23 . 120.14(19)
C27 C28 H28 . 119.9
C23 C28 H28 . 119.9
C30 C29 C34 . 119.2(2)
C30 C29 N1 . 120.58(18)
C34 C29 N1 . 120.22(19)
C29 C30 C31 . 120.1(2)
C29 C30 H30 . 120.0
C31 C30 H30 . 120.0
C32 C31 C30 . 120.5(3)
C32 C31 H31 . 119.7
C30 C31 H31 . 119.7
C31 C32 C33 . 119.8(2)
C31 C32 H32 . 120.1
C33 C32 H32 . 120.1
C32 C33 C34 . 120.7(3)
C32 C33 H33 . 119.7
C34 C33 H33 . 119.7
C29 C34 C33 . 119.7(2)
C29 C34 H34 . 120.1
C33 C34 H34 . 120.1
C12 C11 C10 . 121.7(2)
C12 C11 H11 . 119.1
C10 C11 H11 . 119.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1 C5 . 1.743(2)
S1 C13 . 1.743(3)
N1 C20 . 1.410(2)
N1 C29 . 1.424(2)
N1 C23 . 1.424(2)
O1 C1 . 1.221(2)
C1 C2 . 1.489(3)
C1 C14 . 1.501(3)
C2 C7 . 1.390(3)
C2 C3 . 1.394(3)
C3 C4 . 1.385(3)
C3 H3 . 0.95
C4 C5 . 1.392(3)
C4 H4 . 0.95
C5 C6 . 1.405(3)
C7 C6 . 1.390(3)
C7 H7 . 0.95
C6 C8 . 1.458(3)
C8 C9 . 1.389(3)
C8 C13 . 1.398(3)
C9 C10 . 1.384(3)
C9 H9 . 0.95
C10 C11 . 1.383(4)
C10 H10 . 0.95
C12 C11 . 1.372(4)
C12 C13 . 1.399(3)
C12 H12 . 0.95
C14 C15 . 1.392(2)
C14 C16 . 1.411(3)
C15 C16 5_656 1.389(3)
C15 H15 . 0.95
C16 C17 . 1.480(2)
C17 C18 . 1.392(3)
C17 C22 . 1.395(3)
C18 C19 . 1.377(3)
C18 H18 . 0.95
C19 C20 . 1.391(3)
C19 H19 . 0.95
C20 C21 . 1.386(3)
C21 C22 . 1.380(3)
C21 H21 . 0.95
C22 H22 . 0.95
C23 C28 . 1.382(3)
C23 C24 . 1.383(3)
C24 C25 . 1.381(3)
C24 H24 . 0.95
C25 C26 . 1.376(3)
C25 H25 . 0.95
C26 C27 . 1.367(3)
C26 H26 . 0.95
C27 C28 . 1.378(3)
C27 H27 . 0.95
C28 H28 . 0.95
C29 C30 . 1.384(3)
C29 C34 . 1.387(3)
C30 C31 . 1.393(3)
C30 H30 . 0.95
C31 C32 . 1.361(4)
C31 H31 . 0.95
C32 C33 . 1.370(4)
C32 H32 . 0.95
C33 C34 . 1.391(3)
C33 H33 . 0.95
C34 H34 . 0.95
C11 H11 . 0.95
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_4
_geom_torsion
O1 C1 C2 C7 . . -19.6(3)
C14 C1 C2 C7 . . 163.23(17)
O1 C1 C2 C3 . . 158.0(2)
C14 C1 C2 C3 . . -19.1(3)
C7 C2 C3 C4 . . 1.7(3)
C1 C2 C3 C4 . . -175.84(18)
C2 C3 C4 C5 . . -1.0(3)
C3 C4 C5 C6 . . -1.1(3)
C3 C4 C5 S1 . . 177.61(15)
C13 S1 C5 C4 . . -178.84(19)
C13 S1 C5 C6 . . -0.07(15)
C3 C2 C7 C6 . . -0.5(3)
C1 C2 C7 C6 . . 177.20(17)
C2 C7 C6 C5 . . -1.5(3)
C2 C7 C6 C8 . . -179.33(18)
C4 C5 C6 C7 . . 2.3(3)
S1 C5 C6 C7 . . -176.53(14)
C4 C5 C6 C8 . . -179.51(17)
S1 C5 C6 C8 . . 1.6(2)
C7 C6 C8 C9 . . -6.9(3)
C5 C6 C8 C9 . . 175.12(19)
C7 C6 C8 C13 . . 175.10(19)
C5 C6 C8 C13 . . -2.8(2)
C13 C8 C9 C10 . . -1.6(3)
C6 C8 C9 C10 . . -179.4(2)
C8 C9 C10 C11 . . -1.5(3)
C9 C8 C13 C12 . . 3.4(3)
C6 C8 C13 C12 . . -178.42(18)
C9 C8 C13 S1 . . -175.37(15)
C6 C8 C13 S1 . . 2.8(2)
C11 C12 C13 C8 . . -2.1(3)
C11 C12 C13 S1 . . 176.52(18)
C5 S1 C13 C8 . . -1.61(16)
C5 S1 C13 C12 . . 179.7(2)
O1 C1 C14 C15 . . -51.2(3)
C2 C1 C14 C15 . . 126.0(2)
O1 C1 C14 C16 . . 130.5(2)
C2 C1 C14 C16 . . -52.3(3)
C16 C14 C15 C16 . 5_656 0.6(3)
C1 C14 C15 C16 . 5_656 -177.84(17)
C15 C14 C16 C15 . 5_656 -0.5(3)
C1 C14 C16 C15 . 5_656 177.74(18)
C15 C14 C16 C17 . . 177.70(17)
C1 C14 C16 C17 . . -4.0(3)
C15 C16 C17 C18 5_656 . 136.92(19)
C14 C16 C17 C18 . . -41.3(3)
C15 C16 C17 C22 5_656 . -45.1(3)
C14 C16 C17 C22 . . 136.8(2)
C22 C17 C18 C19 . . -2.5(3)
C16 C17 C18 C19 . . 175.63(18)
C17 C18 C19 C20 . . 0.0(3)
C18 C19 C20 C21 . . 2.8(3)
C18 C19 C20 N1 . . -176.66(18)
C29 N1 C20 C21 . . 36.0(3)
C23 N1 C20 C21 . . -138.9(2)
C29 N1 C20 C19 . . -144.57(19)
C23 N1 C20 C19 . . 40.5(3)
C19 C20 C21 C22 . . -3.1(3)
N1 C20 C21 C22 . . 176.37(19)
C20 C21 C22 C17 . . 0.6(3)
C18 C17 C22 C21 . . 2.2(3)
C16 C17 C22 C21 . . -175.93(19)
C20 N1 C23 C28 . . -136.1(2)
C29 N1 C23 C28 . . 48.9(3)
C20 N1 C23 C24 . . 44.3(3)
C29 N1 C23 C24 . . -130.8(2)
C28 C23 C24 C25 . . -0.6(3)
N1 C23 C24 C25 . . 179.0(2)
C23 C24 C25 C26 . . 0.1(4)
C24 C25 C26 C27 . . 0.0(4)
C25 C26 C27 C28 . . 0.5(4)
C26 C27 C28 C23 . . -1.0(4)
C24 C23 C28 C27 . . 1.1(3)
N1 C23 C28 C27 . . -178.6(2)
C20 N1 C29 C30 . . 42.9(3)
C23 N1 C29 C30 . . -142.1(2)
C20 N1 C29 C34 . . -139.1(2)
C23 N1 C29 C34 . . 35.8(3)
C34 C29 C30 C31 . . 0.6(3)
N1 C29 C30 C31 . . 178.55(19)
C29 C30 C31 C32 . . -1.1(4)
C30 C31 C32 C33 . . 0.7(4)
C31 C32 C33 C34 . . 0.1(4)
C30 C29 C34 C33 . . 0.2(3)
N1 C29 C34 C33 . . -177.78(19)
C32 C33 C34 C29 . . -0.5(4)
C13 C12 C11 C10 . . -1.0(4)
C9 C10 C11 C12 . . 2.8(4)
