#------------------------------------------------------------------------------
#$Date: 2019-12-27 19:44:51 +0200 (Fri, 27 Dec 2019) $
#$Revision: 246229 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/19/2311986.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311986
loop_
_publ_author_name
'Döring, Cindy'
'Sui, Zhihong'
'Jones, Peter G.'
_publ_section_title
;
 3,4-Lutidinium salts with the diiodidoaurate(I) anion: structure of
 [(3,4-lut)₂H]⁺·[AuI₂]⁻
 and of two polymorphs of
 [(3,4-lut)₂H⁺]₂·[AuI₂]⁻·I<sup/>.
;
_journal_coeditor_code           KY3135
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              289
_journal_page_last               294
_journal_paper_doi               10.1107/S2053229618002218
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C14 H19 N2) [Au I2] I'
_chemical_formula_moiety         '2(C14 H19 N2 1+), Au I2 1-, I 1-'
_chemical_formula_sum            'C28 H38 Au I3 N4'
_chemical_formula_weight         1008.29
_chemical_name_systematic
;
Bis(3,4-dimethylpyridine--3,4-dimethylpyridinium) diiodidoaurate(I) iodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.155(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7410(2)
_cell_length_b                   14.6209(3)
_cell_length_c                   14.0721(6)
_cell_measurement_reflns_used    14161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8050
_cell_measurement_theta_min      2.6400
_cell_volume                     1591.56(9)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Difraction Xcalibur Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79049
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.633
_exptl_absorpt_coefficient_mu    7.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.057
_refine_diff_density_min         -1.581
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.490(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7889
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0217P)²+12.4269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                7209
_reflns_number_total             7889
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ky3135sup1.cif
_cod_data_source_block           2b
_cod_original_cell_volume        1591.55(9)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2311986
_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.
;
_shelx_estimated_absorpt_t_min   0.313
_shelx_estimated_absorpt_t_max   0.704
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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_occupancy
Au Au1 -0.02023(13) 0.22665(4) 0.23813(8) 0.02430(10) Uani d 1
I I1 -0.05469(11) 0.21526(5) 0.41690(7) 0.0270(2) Uani d 1
I I2 0.01533(10) 0.24151(6) 0.05939(7) 0.0268(2) Uani d 1
I I3 -0.0173(2) 0.72410(5) 0.23662(12) 0.01706(12) Uani d 1
N N11 0.5412(15) 0.8059(6) 0.3648(9) 0.018(2) Uani d 1
H H11 0.5601 0.7466 0.3628 0.022 Uiso calc 1
C C12 0.3767(18) 0.8376(8) 0.3625(9) 0.018(3) Uani d 1
H H12 0.2843 0.7948 0.3590 0.022 Uiso calc 1
C C13 0.3389(17) 0.9282(10) 0.3648(10) 0.017(3) Uani d 1
C C14 0.4791(18) 0.9907(9) 0.3738(10) 0.018(3) Uani d 1
C C15 0.6490(18) 0.9557(10) 0.3760(10) 0.021(3) Uani d 1
H H15 0.7451 0.9960 0.3814 0.025 Uiso calc 1
C C16 0.6747(18) 0.8635(8) 0.3703(10) 0.019(3) Uani d 1
H H16 0.7892 0.8402 0.3701 0.023 Uiso calc 1
C C17 0.157(2) 0.9619(9) 0.3640(12) 0.027(3) Uani d 1
H H17A 0.0773 0.9100 0.3558 0.040 Uiso calc 1
H H17B 0.1375 1.0050 0.3113 0.040 Uiso calc 1
H H17C 0.1354 0.9927 0.4243 0.040 Uiso calc 1
C C18 0.450(2) 1.0927(9) 0.3740(12) 0.025(3) Uani d 1
H H18A 0.3734 1.1088 0.4253 0.038 Uiso calc 1
H H18B 0.3968 1.1115 0.3128 0.038 Uiso calc 1
H H18C 0.5611 1.1241 0.3841 0.038 Uiso calc 1
N N21 0.5427(16) 0.6169(7) 0.3549(8) 0.019(2) Uani d 1
C C22 0.3838(18) 0.5825(9) 0.3418(10) 0.017(3) Uani d 1
H H22 0.2911 0.6246 0.3326 0.021 Uiso calc 1
C C23 0.3443(19) 0.4901(9) 0.3405(10) 0.021(3) Uani d 1
C C24 0.4780(17) 0.4275(9) 0.3544(10) 0.019(3) Uani d 1
C C25 0.6460(17) 0.4630(8) 0.3696(10) 0.018(3) Uani d 1
H H25 0.7411 0.4229 0.3809 0.022 Uiso calc 1
C C26 0.6714(18) 0.5566(8) 0.3679(10) 0.018(3) Uani d 1
H H26 0.7860 0.5792 0.3765 0.021 Uiso calc 1
C C27 0.1576(19) 0.4600(9) 0.3252(11) 0.023(3) Uani d 1
H H27A 0.1220 0.4250 0.3805 0.034 Uiso calc 1
H H27B 0.1468 0.4217 0.2682 0.034 Uiso calc 1
H H27C 0.0835 0.5140 0.3170 0.034 Uiso calc 1
C C28 0.447(2) 0.3268(8) 0.3550(10) 0.026(3) Uani d 1
H H28A 0.3611 0.3110 0.3047 0.039 Uiso calc 1
H H28B 0.4041 0.3085 0.4168 0.039 Uiso calc 1
H H28C 0.5554 0.2946 0.3438 0.039 Uiso calc 1
N N31 0.4190(14) 0.6422(6) 0.1057(8) 0.015(2) Uani d 1
H H31 0.4015 0.7015 0.1099 0.018 Uiso calc 1
C C32 0.5809(18) 0.6100(10) 0.1159(11) 0.020(3) Uani d 1
H H32 0.6741 0.6517 0.1251 0.024 Uiso calc 1
C C33 0.6144(17) 0.5174(9) 0.1132(9) 0.018(2) Uani d 1
C C34 0.4775(18) 0.4576(8) 0.0991(10) 0.017(3) Uani d 1
C C35 0.3103(17) 0.4937(9) 0.0860(10) 0.017(3) Uani d 1
H H35 0.2148 0.4538 0.0749 0.020 Uiso calc 1
C C36 0.2838(17) 0.5871(8) 0.0893(9) 0.016(3) Uani d 1
H H36 0.1708 0.6118 0.0800 0.019 Uiso calc 1
C C37 0.799(2) 0.4839(9) 0.1258(12) 0.024(3) Uani d 1
H H37A 0.8747 0.5357 0.1420 0.036 Uiso calc 1
H H37B 0.8347 0.4558 0.0665 0.036 Uiso calc 1
H H37C 0.8060 0.4386 0.1771 0.036 Uiso calc 1
C C38 0.5084(19) 0.3578(8) 0.0955(10) 0.024(3) Uani d 1
H H38A 0.4030 0.3269 0.0717 0.035 Uiso calc 1
H H38B 0.5397 0.3353 0.1595 0.035 Uiso calc 1
H H38C 0.6027 0.3450 0.0529 0.035 Uiso calc 1
N N41 0.4243(15) 0.8302(7) 0.1163(9) 0.018(2) Uani d 1
C C42 0.5852(18) 0.8649(8) 0.1213(10) 0.019(3) Uani d 1
H H42 0.6793 0.8231 0.1244 0.023 Uiso calc 1
C C43 0.6230(16) 0.9575(9) 0.1222(10) 0.015(3) Uani d 1
C C44 0.4849(16) 1.0194(8) 0.1198(8) 0.013(2) Uani d 1
C C45 0.3215(19) 0.9833(8) 0.1173(10) 0.016(2) Uani d 1
H H45 0.2252 1.0236 0.1164 0.019 Uiso calc 1
C C46 0.2923(18) 0.8901(8) 0.1159(11) 0.021(3) Uani d 1
H H46 0.1769 0.8678 0.1146 0.025 Uiso calc 1
C C47 0.810(2) 0.9875(9) 0.1289(12) 0.023(3) Uani d 1
H H47A 0.8848 0.9336 0.1344 0.035 Uiso calc 1
H H47B 0.8291 1.0264 0.1850 0.035 Uiso calc 1
H H47C 0.8373 1.0220 0.0716 0.035 Uiso calc 1
C C48 0.520(2) 1.1205(9) 0.1207(10) 0.022(3) Uani d 1
H H48A 0.4110 1.1540 0.1232 0.032 Uiso calc 1
H H48B 0.5795 1.1375 0.0629 0.032 Uiso calc 1
H H48C 0.5939 1.1359 0.1767 0.032 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 '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'
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
I1 Au1 I2 178.85(4) y
C16 N11 C12 120.7(10) y
N11 C12 C13 122.5(12) ?
C12 C13 C14 117.7(12) ?
C12 C13 C17 121.7(12) ?
C14 C13 C17 120.4(12) ?
C15 C14 C13 118.5(12) ?
C15 C14 C18 119.9(12) ?
C13 C14 C18 121.5(13) ?
C16 C15 C14 119.7(13) ?
N11 C16 C15 120.9(12) ?
C22 N21 C26 116.7(11) y
N21 C22 C23 124.8(13) ?
C22 C23 C24 118.5(13) ?
C22 C23 C27 119.5(13) ?
C24 C23 C27 121.9(12) ?
C23 C24 C25 117.2(12) ?
C23 C24 C28 122.1(12) ?
C25 C24 C28 120.7(12) ?
C26 C25 C24 119.5(12) ?
N21 C26 C25 123.3(12) ?
C36 N31 C32 122.0(11) y
N31 C32 C33 121.2(12) ?
C32 C33 C34 118.8(12) ?
C32 C33 C37 119.5(12) ?
C34 C33 C37 121.8(12) ?
C33 C34 C35 118.6(11) ?
C33 C34 C38 120.4(12) ?
C35 C34 C38 121.1(12) ?
C36 C35 C34 120.3(12) ?
N31 C36 C35 119.0(12) ?
C42 N41 C46 117.2(10) y
N41 C42 C43 124.3(12) ?
C42 C43 C44 118.0(12) ?
C42 C43 C47 119.0(11) ?
C44 C43 C47 122.9(12) ?
C45 C44 C43 117.1(11) ?
C45 C44 C48 123.2(11) ?
C43 C44 C48 119.7(12) ?
C44 C45 C46 122.1(12) ?
N41 C46 C45 121.2(12) ?
C16 N11 H11 119.6 ?
C12 N11 H11 119.6 ?
N11 C12 H12 118.8 ?
C13 C12 H12 118.8 ?
C16 C15 H15 120.2 ?
C14 C15 H15 120.2 ?
N11 C16 H16 119.6 ?
C15 C16 H16 119.6 ?
C13 C17 H17A 109.5 ?
C13 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C13 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C14 C18 H18A 109.5 ?
C14 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C14 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
N21 C22 H22 117.6 ?
C23 C22 H22 117.6 ?
C26 C25 H25 120.2 ?
C24 C25 H25 120.2 ?
N21 C26 H26 118.3 ?
C25 C26 H26 118.3 ?
C23 C27 H27A 109.5 ?
C23 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C23 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C24 C28 H28A 109.5 ?
C24 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C24 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C36 N31 H31 119.0 ?
C32 N31 H31 119.0 ?
N31 C32 H32 119.4 ?
C33 C32 H32 119.4 ?
C36 C35 H35 119.8 ?
C34 C35 H35 119.8 ?
N31 C36 H36 120.5 ?
C35 C36 H36 120.5 ?
C33 C37 H37A 109.5 ?
C33 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
C33 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
C34 C38 H38A 109.5 ?
C34 C38 H38B 109.5 ?
H38A C38 H38B 109.5 ?
C34 C38 H38C 109.5 ?
H38A C38 H38C 109.5 ?
H38B C38 H38C 109.5 ?
N41 C42 H42 117.8 ?
C43 C42 H42 117.8 ?
C44 C45 H45 119.0 ?
C46 C45 H45 119.0 ?
N41 C46 H46 119.4 ?
C45 C46 H46 119.4 ?
C43 C47 H47A 109.5 ?
C43 C47 H47B 109.5 ?
H47A C47 H47B 109.5 ?
C43 C47 H47C 109.5 ?
H47A C47 H47C 109.5 ?
H47B C47 H47C 109.5 ?
C44 C48 H48A 109.5 ?
C44 C48 H48B 109.5 ?
H48A C48 H48B 109.5 ?
C44 C48 H48C 109.5 ?
H48A C48 H48C 109.5 ?
H48B C48 H48C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 I1 2.5452(17) y
Au1 I2 2.5498(17) y
N11 C16 1.334(17) ?
N11 C12 1.354(17) ?
C12 C13 1.358(17) ?
C13 C14 1.421(18) ?
C13 C17 1.49(2) ?
C14 C15 1.41(2) ?
C14 C18 1.508(17) ?
C15 C16 1.364(18) ?
N21 C22 1.335(18) ?
N21 C26 1.337(17) ?
C22 C23 1.385(18) ?
C23 C24 1.39(2) ?
C23 C27 1.52(2) ?
C24 C25 1.409(19) ?
C24 C28 1.493(17) ?
C25 C26 1.383(15) ?
N31 C36 1.334(16) ?
N31 C32 1.341(18) ?
C32 C33 1.379(17) ?
C33 C34 1.382(19) ?
C33 C37 1.512(19) ?
C34 C35 1.404(19) ?
C34 C38 1.480(16) ?
C35 C36 1.382(16) ?
N41 C42 1.344(18) ?
N41 C46 1.345(17) ?
C42 C43 1.386(17) ?
C43 C44 1.400(17) ?
C43 C47 1.51(2) ?
C44 C45 1.369(19) ?
C44 C48 1.504(17) ?
C45 C46 1.382(16) ?
N11 H11 0.8800 ?
C12 H12 0.9500 ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C17 H17A 0.9800 ?
C17 H17B 0.9800 ?
C17 H17C 0.9800 ?
C18 H18A 0.9800 ?
C18 H18B 0.9800 ?
C18 H18C 0.9800 ?
C22 H22 0.9500 ?
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C27 H27A 0.9800 ?
C27 H27B 0.9800 ?
C27 H27C 0.9800 ?
C28 H28A 0.9800 ?
C28 H28B 0.9800 ?
C28 H28C 0.9800 ?
N31 H31 0.8800 ?
C32 H32 0.9500 ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C37 H37A 0.9800 ?
C37 H37B 0.9800 ?
C37 H37C 0.9800 ?
C38 H38A 0.9800 ?
C38 H38B 0.9800 ?
C38 H38C 0.9800 ?
C42 H42 0.9500 ?
C45 H45 0.9500 ?
C46 H46 0.9500 ?
C47 H47A 0.9800 ?
C47 H47B 0.9800 ?
C47 H47C 0.9800 ?
C48 H48A 0.9800 ?
C48 H48B 0.9800 ?
C48 H48C 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N11 H11 N21 . 0.88 1.90 2.767(13) 166.3
N31 H31 N41 . 0.88 1.89 2.753(14) 165.7
C12 H12 I3 . 0.95 3.03 3.845(13) 144.7
C16 H16 I3 1_655 0.95 2.98 3.703(13) 134.3
C22 H22 I3 . 0.95 3.07 3.971(14) 159.8
C32 H32 I3 1_655 0.95 3.00 3.867(15) 152.0
C36 H36 I3 . 0.95 3.15 3.755(13) 123.3
C37 H37A I3 1_655 0.98 3.16 4.077(14) 156.6
C42 H42 I3 1_655 0.95 3.13 3.995(14) 151.4
C46 H46 I3 . 0.95 3.13 3.850(13) 133.6
C38 H38A I2 . 0.98 3.25 4.191(15) 161.9
C27 H27B Au1 . 0.98 3.15 3.862(14) 130.5
C28 H28A Au1 . 0.98 3.30 4.181(15) 150.2
C47 H47B Au1 1_665 0.98 3.23 4.020(14) 139.0
C48 H48C Au1 1_665 0.98 3.35 4.164(16) 141.5
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
C16 N11 C12 C13 0(2)
N11 C12 C13 C14 -2(2)
N11 C12 C13 C17 -178.8(14)
C12 C13 C14 C15 2(2)
C17 C13 C14 C15 178.9(14)
C12 C13 C14 C18 178.1(13)
C17 C13 C14 C18 -5(2)
C13 C14 C15 C16 -1(2)
C18 C14 C15 C16 -176.2(13)
C12 N11 C16 C15 2(2)
C14 C15 C16 N11 -2(2)
C26 N21 C22 C23 0(2)
N21 C22 C23 C24 0(2)
N21 C22 C23 C27 179.8(14)
C22 C23 C24 C25 0.4(19)
C27 C23 C24 C25 -178.9(13)
C22 C23 C24 C28 179.5(12)
C27 C23 C24 C28 0(2)
C23 C24 C25 C26 -1(2)
C28 C24 C25 C26 179.5(12)
C22 N21 C26 C25 -1(2)
C24 C25 C26 N21 2(2)
C36 N31 C32 C33 -2(2)
N31 C32 C33 C34 0(2)
N31 C32 C33 C37 -179.5(14)
C32 C33 C34 C35 1(2)
C37 C33 C34 C35 -178.7(13)
C32 C33 C34 C38 179.8(13)
C37 C33 C34 C38 0(2)
C33 C34 C35 C36 -1.3(19)
C38 C34 C35 C36 -179.8(12)
C32 N31 C36 C35 2.3(19)
C34 C35 C36 N31 -0.4(19)
C46 N41 C42 C43 -3(2)
N41 C42 C43 C44 1(2)
N41 C42 C43 C47 179.5(14)
C42 C43 C44 C45 0.3(19)
C47 C43 C44 C45 -177.6(13)
C42 C43 C44 C48 180.0(12)
C47 C43 C44 C48 2(2)
C43 C44 C45 C46 -1(2)
C48 C44 C45 C46 179.6(13)
C42 N41 C46 C45 2(2)
C44 C45 C46 N41 0(2)
