#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:53:28 +0300 (Fri, 05 May 2023) $
#$Revision: 283148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568831.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_1568831
loop_
_publ_author_name
'Mikherdov, Alexander S.'
'Jin, Mingoo'
'Ito, Hajime'
_publ_section_title
;
 Exploring Au(i) involving halogen bonding with N-heterocyclic carbene
 Au(i) aryl complexes in crystalline media
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4485
_journal_page_last               4494
_journal_paper_doi               10.1039/D3SC00373F
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C27 H31 Au N2'
_chemical_formula_sum            'C27 H31 Au N2'
_chemical_formula_weight         580.527
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-24
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.212(2)
_cell_angle_beta                 100.250(2)
_cell_angle_gamma                100.060(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5629(3)
_cell_length_b                   15.6651(5)
_cell_length_c                   16.4537(4)
_cell_measurement_reflns_used    12280
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.0930
_cell_measurement_theta_min      2.8450
_cell_volume                     2374.26(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9891
_diffrn_measured_fraction_theta_max 0.9477
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00 120.00   0.50    0.16    --   47.78  17.00  30.00  158
  2  ω    128.00 175.00   0.50    0.63    --  102.75  19.00 120.00   94
  3  ω     96.00 174.00   0.50    0.63    --  102.75  57.00  90.00  156
  4  ω     95.00 164.00   0.50    0.63    --  102.75  17.00  30.00  138
  5  ω    120.00 171.00   0.50    0.63    --  102.75  37.00 -30.00  102
  6  ω    102.00 156.00   0.50    0.63    --  102.75  19.00 -90.00  108
  7  ω     32.00  65.00   0.50    0.63    --  102.75 -57.00  30.00   66
  8  ω     32.00  76.00   0.50    0.63    --  102.75 -77.00  60.00   88
  9  ω     98.00 124.00   0.50    0.63    --  102.75 -77.00  60.00   52
 10  ω     38.00 102.00   0.50    0.63    --  102.75 -77.00 -60.00  128
 11  ω     52.00  90.00   0.50    0.16    --   47.78-125.00 -90.00   76
 12  ω     67.00 101.00   0.50    0.63    --  102.75-125.00-150.00   68
 13  ω     32.00 104.00   0.50    0.63    --  102.75 -99.00 -60.00  144
 14  ω     81.00 106.00   0.50    0.63    --  102.75 -99.00 -30.00   50
 15  ω     72.00 109.00   0.50    0.63    --  102.75-125.00  60.00   74
 16  ω     42.00  68.00   0.50    0.63    --  102.75-125.00  60.00   52
 17  ω     31.00  74.00   0.50    0.63    --  102.75 -99.00  60.00   86
 18  ω     64.00 106.00   0.50    0.63    --  102.75 -99.00  90.00   84
 19  ω     33.00  72.00   0.50    0.63    --  102.75 -99.00-120.00   78
 20  ω     74.00 106.00   0.50    0.63    --  102.75 -99.00-120.00   64
 21  ω     31.00 105.00   0.50    0.63    --  102.75 -99.00-150.00  148
 22  ω    -25.00  14.00   0.50    0.16    --   47.78 -17.00-138.00   78
 23  ω    -11.00  61.00   0.50    0.16    --   47.78 -57.00-120.00  144
 24  ω     -8.00  57.00   0.50    0.16    --   47.78 -57.00  90.00  130
 25  ω     80.00 162.00   0.50    0.63    --  102.75 125.00  30.00  164
 26  ω    -34.00  21.00   0.50    0.16    --  -47.78  37.00 -60.00  110
 27  ω     -5.00  20.00   0.50    0.16    --  -47.78  17.00  30.00   50
 28  ω    -11.00  20.00   0.50    0.16    --  -47.78  19.00-120.00   62
 29  ω     -6.00  19.00   0.50    0.16    --  -47.78  19.00-180.00   50
 30  ω    -65.00 -39.00   0.50    0.63    -- -102.00  57.00-120.00   52
 31  ω    -60.00 -33.00   0.50    0.63    -- -102.00  57.00   0.00   54
 32  ω    -65.00 -40.00   0.50    0.63    -- -102.00  57.00  30.00   50
 33  ω    -64.00 -30.00   0.50    0.63    -- -102.00  57.00 120.00   68
 34  ω   -110.00 -40.00   0.50    0.63    -- -102.00 125.00  90.00  140
 35  ω   -172.00-104.00   0.50    0.63    -- -102.00 -17.00-138.00  136
 36  ω   -119.00 -42.00   0.50    0.16    --  -47.78 -17.00-138.00  154
 37  ω   -168.00-110.00   0.50    0.63    -- -102.00 -99.00  30.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1307870000
_diffrn_orient_matrix_UB_12      -0.0460526000
_diffrn_orient_matrix_UB_13      0.0131350000
_diffrn_orient_matrix_UB_21      -0.1034273000
_diffrn_orient_matrix_UB_22      -0.0892805000
_diffrn_orient_matrix_UB_23      -0.0171200000
_diffrn_orient_matrix_UB_31      0.0041521000
_diffrn_orient_matrix_UB_32      -0.0012203000
_diffrn_orient_matrix_UB_33      -0.0932433000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.9891
_diffrn_reflns_Laue_measured_fraction_max 0.9477
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27456
_diffrn_reflns_point_group_measured_fraction_full 0.9891
_diffrn_reflns_point_group_measured_fraction_max 0.9477
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.25
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             1131.879
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.7185
_refine_diff_density_min         -1.3171
_refine_diff_density_rms         0.2388
_refine_ls_d_res_high            0.7937
_refine_ls_d_res_low             15.3342
_refine_ls_goodness_of_fit_ref   1.0687
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    96
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0687
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0622P)²+18.4577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                8009
_reflns_number_total             9415
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc00373f3.cif
_cod_data_source_block           1Ph_123K
_cod_depositor_comments
'Adding full bibliography for 1568831--1568854.cif.'
_cod_database_code               1568831
_chemical_oxdiff_formula         'Au N C H'
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C3a(H3aa,H3ab), C3b(H3ba,H3bb), C2b(H2ba,H2bb), C2a(H2aa,H2ab)
1.b Aromatic/amide H refined with riding coordinates:
 C23a(H23a), C17b(H17b), C26a(H26a), C27b(H27b), C15b(H15b), C17a(H17a),
 C26b(H26b), C6b(H6b), C23b(H23b), C24a(H24a), C15a(H15a), C24b(H24b),
 C27a(H27a), C8b(H8b), C25a(H25a), C25b(H25b), C8a(H8a), C6a(H6a)
1.c Idealised Me refined as rotating group:
 C21b(H21a,H21b,H21c), C19a(H19d,H19e,H19f), C20b(H20a,H20b,H20c), C19b(H19a,
 H19b,H19c), C10a(H10d,H10e,H10f), C10b(H10a,H10b,H10c), C20a(H20d,H20e,H20f),
 C12a(H12d,H12e,H12f), C21a(H21d,H21e,H21f), C11a(H11d,H11e,H11f), C12b(H12a,
 H12b,H12c), C11b(H11a,H11b,H11c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.707
_oxdiff_exptl_absorpt_empirical_full_min 0.458
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-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_refinement_flags_posn
Au1b Au 0.52510(3) 0.563054(18) 0.271898(17) 0.02887(10) Uani 1.000000 .
Au1a Au 0.26054(3) 0.008217(19) 0.270210(16) 0.02751(10) Uani 1.000000 .
N2a N 0.5169(7) -0.0862(4) 0.2864(4) 0.0311(13) Uani 1.000000 .
N1a N 0.4618(7) -0.0390(4) 0.1668(4) 0.0337(14) Uani 1.000000 .
N2b N 0.3768(7) 0.3830(4) 0.1959(4) 0.0315(13) Uani 1.000000 .
N1b N 0.2770(7) 0.4229(4) 0.2982(4) 0.0314(13) Uani 1.000000 .
C22b C 0.6950(8) 0.6666(4) 0.2937(5) 0.0289(14) Uani 1.000000 .
C22a C 0.1046(7) 0.0767(5) 0.2867(5) 0.0287(14) Uani 1.000000 .
C16a C 0.4806(8) -0.1861(5) 0.5139(4) 0.0287(14) Uani 1.000000 .
C1a C 0.4253(8) -0.0472(5) 0.2418(4) 0.0291(14) Uani 1.000000 .
C23a C 0.0345(7) 0.1113(5) 0.2184(5) 0.0298(15) Uani 1.000000 .
H23a H 0.0591(7) 0.0998(5) 0.1671(5) 0.0357(18) Uiso 1.000000 R
C13b C 0.2278(8) 0.4780(5) 0.3566(5) 0.0327(16) Uani 1.000000 .
C16b C 0.1255(8) 0.5795(5) 0.4696(5) 0.0324(16) Uani 1.000000 .
C17b C 0.2225(8) 0.5261(5) 0.4970(5) 0.0344(16) Uani 1.000000 .
H17b H 0.2542(8) 0.5253(5) 0.5537(5) 0.041(2) Uiso 1.000000 R
C26a C -0.0432(8) 0.1483(5) 0.3680(5) 0.0341(16) Uani 1.000000 .
H26a H -0.0667(8) 0.1613(5) 0.4194(5) 0.0409(19) Uiso 1.000000 R
C13a C 0.5016(8) -0.1179(5) 0.3647(4) 0.0302(15) Uani 1.000000 .
C5a C 0.4160(8) 0.0917(5) 0.1025(4) 0.0312(15) Uani 1.000000 .
C27b C 0.7302(8) 0.7245(5) 0.3666(5) 0.0310(15) Uani 1.000000 .
H27b H 0.6699(8) 0.7190(5) 0.4052(5) 0.0372(18) Uiso 1.000000 R
C15b C 0.0770(8) 0.5792(5) 0.3844(5) 0.0336(16) Uani 1.000000 .
H15b H 0.0086(8) 0.6126(5) 0.3661(5) 0.0403(19) Uiso 1.000000 R
C14a C 0.4050(8) -0.1960(5) 0.3649(4) 0.0303(15) Uani 1.000000 .
C18b C 0.2722(8) 0.4741(5) 0.4411(5) 0.0306(15) Uani 1.000000 .
C14b C 0.1285(8) 0.5299(5) 0.3257(5) 0.0325(15) Uani 1.000000 .
C17a C 0.5754(8) -0.1097(5) 0.5114(5) 0.0318(15) Uani 1.000000 .
H17a H 0.6315(8) -0.0804(5) 0.5609(5) 0.0381(18) Uiso 1.000000 R
C3a C 0.6306(10) -0.1088(7) 0.2429(5) 0.045(2) Uani 1.000000 .
H3aa H 0.7264(10) -0.0811(7) 0.2729(5) 0.054(3) Uiso 1.000000 R
H3ab H 0.6250(10) -0.1714(7) 0.2356(5) 0.054(3) Uiso 1.000000 R
C21b C 0.3699(9) 0.4120(6) 0.4723(5) 0.0386(18) Uani 1.000000 .
H21a H 0.318(2) 0.3530(6) 0.459(4) 0.058(3) Uiso 1.000000 GR
H21b H 0.453(4) 0.420(3) 0.447(3) 0.058(3) Uiso 1.000000 GR
H21c H 0.401(6) 0.424(3) 0.5315(7) 0.058(3) Uiso 1.000000 GR
C26b C 0.8540(9) 0.7905(6) 0.3826(5) 0.0390(18) Uani 1.000000 .
H26b H 0.8762(9) 0.8268(6) 0.4323(5) 0.047(2) Uiso 1.000000 R
C19a C 0.7001(10) 0.0083(6) 0.4385(6) 0.0419(19) Uani 1.000000 .
H19d H 0.787(3) -0.0063(6) 0.425(4) 0.063(3) Uiso 1.000000 GR
H19e H 0.661(3) 0.043(2) 0.398(3) 0.063(3) Uiso 1.000000 GR
H19f H 0.721(6) 0.040(2) 0.4926(13) 0.063(3) Uiso 1.000000 GR
C6b C 0.6918(10) 0.3810(5) 0.0936(5) 0.0404(18) Uani 1.000000 .
H6b H 0.7899(10) 0.3794(5) 0.1077(5) 0.048(2) Uiso 1.000000 R
C4a C 0.3828(8) 0.0017(5) 0.1033(4) 0.0272(14) Uani 1.000000 .
C1b C 0.3769(8) 0.4495(4) 0.2527(4) 0.0284(14) Uani 1.000000 .
C23b C 0.7875(8) 0.6806(5) 0.2368(5) 0.0342(16) Uani 1.000000 .
H23b H 0.7669(8) 0.6443(5) 0.1872(5) 0.0410(19) Uiso 1.000000 R
C3b C 0.1943(9) 0.3336(5) 0.2691(5) 0.0368(17) Uani 1.000000 .
H3ba H 0.1941(9) 0.2973(5) 0.3144(5) 0.044(2) Uiso 1.000000 R
H3bb H 0.0952(9) 0.3344(5) 0.2432(5) 0.044(2) Uiso 1.000000 R
C24a C -0.0690(8) 0.1616(5) 0.2232(5) 0.0344(16) Uani 1.000000 .
H24a H -0.1119(8) 0.1831(5) 0.1757(5) 0.0413(19) Uiso 1.000000 R
C15a C 0.3959(8) -0.2290(5) 0.4411(5) 0.0318(15) Uani 1.000000 .
H15a H 0.3317(8) -0.2806(5) 0.4424(5) 0.0382(18) Uiso 1.000000 R
C5b C 0.6119(9) 0.3830(5) 0.1562(5) 0.0346(16) Uani 1.000000 .
C7b C 0.6301(11) 0.3813(6) 0.0108(5) 0.045(2) Uani 1.000000 .
C24b C 0.9087(9) 0.7469(6) 0.2522(5) 0.0397(18) Uani 1.000000 .
H24b H 0.9673(9) 0.7543(6) 0.2128(5) 0.048(2) Uiso 1.000000 R
C20b C 0.0736(9) 0.6386(6) 0.5307(5) 0.0408(19) Uani 1.000000 .
H20a H 0.056(7) 0.6084(17) 0.578(2) 0.061(3) Uiso 1.000000 GR
H20b H 0.146(3) 0.690(2) 0.549(3) 0.061(3) Uiso 1.000000 GR
H20c H -0.015(4) 0.654(4) 0.5040(14) 0.061(3) Uiso 1.000000 GR
C2b C 0.2786(9) 0.3023(5) 0.2062(5) 0.0349(16) Uani 1.000000 .
H2ba H 0.2145(9) 0.2778(5) 0.1541(5) 0.042(2) Uiso 1.000000 R
H2bb H 0.3326(9) 0.2590(5) 0.2273(5) 0.042(2) Uiso 1.000000 R
C18a C 0.5897(8) -0.0754(5) 0.4376(5) 0.0320(15) Uani 1.000000 .
C4b C 0.4652(9) 0.3849(5) 0.1335(5) 0.0323(16) Uani 1.000000 .
C27a C 0.0598(9) 0.0960(5) 0.3619(5) 0.0342(16) Uani 1.000000 .
H27a H 0.1003(9) 0.0732(5) 0.4092(5) 0.0410(19) Uiso 1.000000 R
C8b C 0.4861(12) 0.3833(6) -0.0094(5) 0.045(2) Uani 1.000000 .
H8b H 0.4439(12) 0.3836(6) -0.0648(5) 0.053(3) Uiso 1.000000 R
C25a C -0.1100(8) 0.1805(5) 0.2995(5) 0.0361(17) Uani 1.000000 .
H25a H -0.1804(8) 0.2140(5) 0.3033(5) 0.043(2) Uiso 1.000000 R
C19b C 0.0756(10) 0.5319(6) 0.2345(5) 0.0407(18) Uani 1.000000 .
H19a H 0.143(4) 0.573(3) 0.2133(10) 0.061(3) Uiso 1.000000 GR
H19b H 0.066(7) 0.4749(12) 0.2059(7) 0.061(3) Uiso 1.000000 GR
H19c H -0.017(4) 0.549(4) 0.2258(6) 0.061(3) Uiso 1.000000 GR
C9a C 0.2706(8) -0.0501(5) 0.0434(5) 0.0326(16) Uani 1.000000 .
C7a C 0.2151(8) 0.0813(6) -0.0131(4) 0.0340(16) Uani 1.000000 .
C2a C 0.5943(9) -0.0730(6) 0.1597(5) 0.0397(19) Uani 1.000000 .
H2aa H 0.5760(9) -0.1186(6) 0.1138(5) 0.048(2) Uiso 1.000000 R
H2ab H 0.6716(9) -0.0269(6) 0.1523(5) 0.048(2) Uiso 1.000000 R
C9b C 0.3991(10) 0.3851(5) 0.0516(5) 0.0384(18) Uani 1.000000 .
C10a C 0.5381(10) 0.1462(6) 0.1648(6) 0.045(2) Uani 1.000000 .
H10d H 0.512(3) 0.149(4) 0.2184(10) 0.067(3) Uiso 1.000000 GR
H10e H 0.623(2) 0.121(3) 0.167(3) 0.067(3) Uiso 1.000000 GR
H10f H 0.558(5) 0.2040(14) 0.149(2) 0.067(3) Uiso 1.000000 GR
C10b C 0.6859(10) 0.3818(6) 0.2458(5) 0.0410(18) Uani 1.000000 .
H10a H 0.783(3) 0.372(4) 0.2473(6) 0.061(3) Uiso 1.000000 GR
H10b H 0.689(7) 0.4368(17) 0.2767(11) 0.061(3) Uiso 1.000000 GR
H10c H 0.632(4) 0.336(3) 0.2699(14) 0.061(3) Uiso 1.000000 GR
C25b C 0.9437(9) 0.8024(6) 0.3256(6) 0.0424(19) Uani 1.000000 .
H25b H 1.0255(9) 0.8465(6) 0.3361(6) 0.051(2) Uiso 1.000000 R
C20a C 0.3135(10) -0.2446(6) 0.2848(5) 0.0426(19) Uani 1.000000 .
H20d H 0.260(6) -0.2059(14) 0.255(2) 0.064(3) Uiso 1.000000 GR
H20e H 0.3750(12) -0.266(4) 0.2511(19) 0.064(3) Uiso 1.000000 GR
H20f H 0.247(5) -0.293(3) 0.2972(5) 0.064(3) Uiso 1.000000 GR
C8a C 0.1877(9) -0.0082(6) -0.0124(5) 0.0377(18) Uani 1.000000 .
H8a H 0.1107(9) -0.0415(6) -0.0508(5) 0.045(2) Uiso 1.000000 R
C12a C 0.2437(11) -0.1481(6) 0.0432(6) 0.048(2) Uani 1.000000 .
H12d H 0.330(3) -0.1691(8) 0.037(5) 0.072(3) Uiso 1.000000 GR
H12e H 0.218(8) -0.1633(6) 0.095(2) 0.072(3) Uiso 1.000000 GR
H12f H 0.166(5) -0.1741(6) -0.002(3) 0.072(3) Uiso 1.000000 GR
C21a C 0.4687(10) -0.2223(6) 0.5963(5) 0.0407(19) Uani 1.000000 .
H21d H 0.561(2) -0.208(4) 0.6332(16) 0.061(3) Uiso 1.000000 GR
H21e H 0.399(6) -0.198(3) 0.620(2) 0.061(3) Uiso 1.000000 GR
H21f H 0.439(7) -0.2845(7) 0.5870(7) 0.061(3) Uiso 1.000000 GR
C6a C 0.3311(9) 0.1307(5) 0.0444(5) 0.0330(16) Uani 1.000000 .
H6a H 0.3520(9) 0.1909(5) 0.0439(5) 0.0396(19) Uiso 1.000000 R
C11a C 0.1252(10) 0.1250(7) -0.0761(5) 0.046(2) Uani 1.000000 .
H11d H 0.1874(12) 0.160(4) -0.106(3) 0.069(3) Uiso 1.000000 GR
H11e H 0.058(5) 0.0813(7) -0.115(3) 0.069(3) Uiso 1.000000 GR
H11f H 0.073(6) 0.161(4) -0.0482(7) 0.069(3) Uiso 1.000000 GR
C12b C 0.2425(11) 0.3877(7) 0.0253(6) 0.050(2) Uani 1.000000 .
H12a H 0.1875(14) 0.3292(7) 0.014(5) 0.075(3) Uiso 1.000000 GR
H12b H 0.210(2) 0.418(4) 0.0691(19) 0.075(3) Uiso 1.000000 GR
H12c H 0.2287(15) 0.417(4) -0.024(3) 0.075(3) Uiso 1.000000 GR
C11b C 0.7179(14) 0.3787(7) -0.0571(7) 0.062(3) Uani 1.000000 .
H11a H 0.812(4) 0.415(5) -0.038(2) 0.093(5) Uiso 1.000000 GR
H11b H 0.728(8) 0.3197(11) -0.071(4) 0.093(5) Uiso 1.000000 GR
H11c H 0.669(5) 0.400(6) -0.105(2) 0.093(5) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 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_3
_geom_angle_publ_flag
C1b Au1b C22b 172.1(3) . . ?
C1a Au1a C22a 171.4(3) . . ?
C13a N2a C1a 125.3(6) . . ?
C3a N2a C1a 113.5(6) . . ?
C3a N2a C13a 120.5(6) . . ?
C4a N1a C1a 123.0(6) . . ?
C2a N1a C1a 112.4(6) . . ?
C2a N1a C4a 124.6(6) . . ?
C2b N2b C1b 112.4(6) . . ?
C4b N2b C1b 126.2(6) . . ?
C4b N2b C2b 121.3(6) . . ?
C1b N1b C13b 125.6(6) . . ?
C3b N1b C13b 120.0(6) . . ?
C3b N1b C1b 112.9(6) . . ?
C27b C22b Au1b 123.0(5) . . ?
C23b C22b Au1b 120.7(6) . . ?
C23b C22b C27b 116.2(7) . . ?
C23a C22a Au1a 118.5(5) . . ?
C27a C22a Au1a 126.6(6) . . ?
C27a C22a C23a 114.8(7) . . ?
C15a C16a C17a 119.2(7) . . ?
C21a C16a C17a 120.4(7) . . ?
C21a C16a C15a 120.3(7) . . ?
N2a C1a Au1a 131.6(5) . . ?
N1a C1a Au1a 119.0(5) . . ?
N1a C1a N2a 109.1(6) . . ?
H23a C23a C22a 118.3(4) . . ?
C24a C23a C22a 123.5(7) . . ?
C24a C23a H23a 118.3(4) . . ?
C18b C13b N1b 119.1(7) . . ?
C14b C13b N1b 118.5(7) . . ?
C14b C13b C18b 122.3(7) . . ?
C15b C16b C17b 119.0(7) . . ?
C20b C16b C17b 121.3(7) . . ?
C20b C16b C15b 119.8(7) . . ?
H17b C17b C16b 119.5(4) . . ?
C18b C17b C16b 121.0(7) . . ?
C18b C17b H17b 119.5(5) . . ?
C27a C26a H26a 119.5(4) . . ?
C25a C26a H26a 119.5(4) . . ?
C25a C26a C27a 121.0(7) . . ?
C14a C13a N2a 118.6(7) . . ?
C18a C13a N2a 120.2(7) . . ?
C18a C13a C14a 121.0(6) . . ?
C10a C5a C4a 120.8(7) . . ?
C6a C5a C4a 118.9(7) . . ?
C6a C5a C10a 120.3(7) . . ?
H27b C27b C22b 119.2(4) . . ?
C26b C27b C22b 121.5(7) . . ?
C26b C27b H27b 119.2(5) . . ?
H15b C15b C16b 119.1(4) . . ?
C14b C15b C16b 121.8(7) . . ?
C14b C15b H15b 119.1(5) . . ?
C15a C14a C13a 118.4(7) . . ?
C20a C14a C13a 121.1(7) . . ?
C20a C14a C15a 120.5(7) . . ?
C17b C18b C13b 118.9(7) . . ?
C21b C18b C13b 121.0(7) . . ?
C21b C18b C17b 120.0(7) . . ?
C15b C14b C13b 116.9(7) . . ?
C19b C14b C13b 122.6(7) . . ?
C19b C14b C15b 120.5(7) . . ?
H17a C17a C16a 119.0(4) . . ?
C18a C17a C16a 122.0(7) . . ?
C18a C17a H17a 119.0(5) . . ?
H3aa C3a N2a 111.3(5) . . ?
H3ab C3a N2a 111.3(5) . . ?
H3ab C3a H3aa 109.2 . . ?
C2a C3a N2a 102.5(6) . . ?
C2a C3a H3aa 111.3(5) . . ?
C2a C3a H3ab 111.3(5) . . ?
H21a C21b C18b 109.5 . . ?
H21b C21b C18b 109.5 . . ?
H21b C21b H21a 109.5 . . ?
H21c C21b C18b 109.5 . . ?
H21c C21b H21a 109.5 . . ?
H21c C21b H21b 109.5 . . ?
H26b C26b C27b 119.6(5) . . ?
C25b C26b C27b 120.9(8) . . ?
C25b C26b H26b 119.6(5) . . ?
H19e C19a H19d 109.5 . . ?
H19f C19a H19d 109.5 . . ?
H19f C19a H19e 109.5 . . ?
C18a C19a H19d 109.5 . . ?
C18a C19a H19e 109.5 . . ?
C18a C19a H19f 109.5 . . ?
C5b C6b H6b 119.0(5) . . ?
C7b C6b H6b 119.0(5) . . ?
C7b C6b C5b 122.1(9) . . ?
C5a C4a N1a 119.7(7) . . ?
C9a C4a N1a 119.3(7) . . ?
C9a C4a C5a 121.0(7) . . ?
N2b C1b Au1b 123.4(5) . . ?
N1b C1b Au1b 127.8(5) . . ?
N1b C1b N2b 108.3(6) . . ?
H23b C23b C22b 118.9(4) . . ?
C24b C23b C22b 122.1(8) . . ?
C24b C23b H23b 118.9(5) . . ?
H3ba C3b N1b 111.4(4) . . ?
H3bb C3b N1b 111.4(4) . . ?
H3bb C3b H3ba 109.2 . . ?
C2b C3b N1b 102.1(6) . . ?
C2b C3b H3ba 111.4(5) . . ?
C2b C3b H3bb 111.4(5) . . ?
H24a C24a C23a 119.9(4) . . ?
C25a C24a C23a 120.3(7) . . ?
C25a C24a H24a 119.9(5) . . ?
C14a C15a C16a 120.9(7) . . ?
H15a C15a C16a 119.6(4) . . ?
H15a C15a C14a 119.6(4) . . ?
C4b C5b C6b 118.0(8) . . ?
C10b C5b C6b 119.5(8) . . ?
C10b C5b C4b 122.5(7) . . ?
C8b C7b C6b 118.5(8) . . ?
C11b C7b C6b 121.8(10) . . ?
C11b C7b C8b 119.7(9) . . ?
H24b C24b C23b 119.6(5) . . ?
C25b C24b C23b 120.8(8) . . ?
C25b C24b H24b 119.6(5) . . ?
H20a C20b C16b 109.5 . . ?
H20b C20b C16b 109.5 . . ?
H20b C20b H20a 109.5 . . ?
H20c C20b C16b 109.5 . . ?
H20c C20b H20a 109.5 . . ?
H20c C20b H20b 109.5 . . ?
C3b C2b N2b 102.9(6) . . ?
H2ba C2b N2b 111.2(4) . . ?
H2ba C2b C3b 111.2(5) . . ?
H2bb C2b N2b 111.2(4) . . ?
H2bb C2b C3b 111.2(5) . . ?
H2bb C2b H2ba 109.1 . . ?
C17a C18a C13a 118.4(7) . . ?
C19a C18a C13a 121.9(7) . . ?
C19a C18a C17a 119.7(7) . . ?
C5b C4b N2b 119.9(7) . . ?
C9b C4b N2b 118.2(7) . . ?
C9b C4b C5b 121.9(7) . . ?
C26a C27a C22a 122.3(7) . . ?
H27a C27a C22a 118.8(5) . . ?
H27a C27a C26a 118.8(4) . . ?
H8b C8b C7b 119.0(5) . . ?
C9b C8b C7b 121.9(8) . . ?
C9b C8b H8b 119.0(5) . . ?
C24a C25a C26a 118.0(7) . . ?
H25a C25a C26a 121.0(4) . . ?
H25a C25a C24a 121.0(5) . . ?
H19a C19b C14b 109.5 . . ?
H19b C19b C14b 109.5 . . ?
H19b C19b H19a 109.5 . . ?
H19c C19b C14b 109.5 . . ?
H19c C19b H19a 109.5 . . ?
H19c C19b H19b 109.5 . . ?
C8a C9a C4a 117.9(7) . . ?
C12a C9a C4a 119.4(7) . . ?
C12a C9a C8a 122.7(8) . . ?
C6a C7a C8a 118.5(7) . . ?
C11a C7a C8a 121.1(8) . . ?
C11a C7a C6a 120.3(8) . . ?
C3a C2a N1a 102.4(6) . . ?
H2aa C2a N1a 111.3(5) . . ?
H2aa C2a C3a 111.3(5) . . ?
H2ab C2a N1a 111.3(5) . . ?
H2ab C2a C3a 111.3(5) . . ?
H2ab C2a H2aa 109.2 . . ?
C8b C9b C4b 117.6(8) . . ?
C12b C9b C4b 123.2(8) . . ?
C12b C9b C8b 119.2(8) . . ?
H10d C10a C5a 109.5 . . ?
H10e C10a C5a 109.5 . . ?
H10e C10a H10d 109.5 . . ?
H10f C10a C5a 109.5 . . ?
H10f C10a H10d 109.5 . . ?
H10f C10a H10e 109.5 . . ?
H10a C10b C5b 109.5 . . ?
H10b C10b C5b 109.5 . . ?
H10b C10b H10a 109.5 . . ?
H10c C10b C5b 109.5 . . ?
H10c C10b H10a 109.5 . . ?
H10c C10b H10b 109.5 . . ?
C24b C25b C26b 118.4(8) . . ?
H25b C25b C26b 120.8(5) . . ?
H25b C25b C24b 120.8(5) . . ?
H20d C20a C14a 109.5 . . ?
H20e C20a C14a 109.5 . . ?
H20e C20a H20d 109.5 . . ?
H20f C20a C14a 109.5 . . ?
H20f C20a H20d 109.5 . . ?
H20f C20a H20e 109.5 . . ?
C7a C8a C9a 122.4(7) . . ?
H8a C8a C9a 118.8(5) . . ?
H8a C8a C7a 118.8(5) . . ?
H12d C12a C9a 109.5 . . ?
H12e C12a C9a 109.5 . . ?
H12e C12a H12d 109.5 . . ?
H12f C12a C9a 109.5 . . ?
H12f C12a H12d 109.5 . . ?
H12f C12a H12e 109.5 . . ?
H21d C21a C16a 109.5 . . ?
H21e C21a C16a 109.5 . . ?
H21e C21a H21d 109.5 . . ?
H21f C21a C16a 109.5 . . ?
H21f C21a H21d 109.5 . . ?
H21f C21a H21e 109.5 . . ?
C7a C6a C5a 121.2(7) . . ?
H6a C6a C5a 119.4(5) . . ?
H6a C6a C7a 119.4(5) . . ?
H11d C11a C7a 109.5 . . ?
H11e C11a C7a 109.5 . . ?
H11e C11a H11d 109.5 . . ?
H11f C11a C7a 109.5 . . ?
H11f C11a H11d 109.5 . . ?
H11f C11a H11e 109.5 . . ?
H12a C12b C9b 109.5 . . ?
H12b C12b C9b 109.5 . . ?
H12b C12b H12a 109.5 . . ?
H12c C12b C9b 109.5 . . ?
H12c C12b H12a 109.5 . . ?
H12c C12b H12b 109.5 . . ?
H11a C11b C7b 109.5 . . ?
H11b C11b C7b 109.5 . . ?
H11b C11b H11a 109.5 . . ?
H11c C11b C7b 109.5 . . ?
H11c C11b H11a 109.5 . . ?
H11c C11b H11b 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1b C22b 2.046(7) . ?
Au1b C1b 2.037(6) . ?
Au1a C22a 2.027(7) . ?
Au1a C1a 2.033(7) . ?
N2a C1a 1.305(10) . ?
N2a C13a 1.437(9) . ?
N2a C3a 1.481(9) . ?
N1a C1a 1.350(9) . ?
N1a C4a 1.433(9) . ?
N1a C2a 1.477(9) . ?
N2b C1b 1.347(9) . ?
N2b C2b 1.476(9) . ?
N2b C4b 1.440(9) . ?
N1b C13b 1.440(9) . ?
N1b C1b 1.345(9) . ?
N1b C3b 1.480(10) . ?
C22b C27b 1.402(11) . ?
C22b C23b 1.400(10) . ?
C22a C23a 1.398(10) . ?
C22a C27a 1.409(10) . ?
C16a C17a 1.378(11) . ?
C16a C15a 1.374(11) . ?
C16a C21a 1.522(10) . ?
C23a H23a 0.9300 . ?
C23a C24a 1.377(11) . ?
C13b C18b 1.388(11) . ?
C13b C14b 1.407(11) . ?
C16b C17b 1.393(12) . ?
C16b C15b 1.396(11) . ?
C16b C20b 1.521(10) . ?
C17b H17b 0.9300 . ?
C17b C18b 1.384(11) . ?
C26a H26a 0.9300 . ?
C26a C27a 1.398(11) . ?
C26a C25a 1.368(12) . ?
C13a C14a 1.399(11) . ?
C13a C18a 1.385(11) . ?
C5a C4a 1.391(11) . ?
C5a C10a 1.497(11) . ?
C5a C6a 1.389(11) . ?
C27b H27b 0.9300 . ?
C27b C26b 1.401(11) . ?
C15b H15b 0.9300 . ?
C15b C14b 1.401(10) . ?
C14a C15a 1.402(10) . ?
C14a C20a 1.513(10) . ?
C18b C21b 1.517(11) . ?
C14b C19b 1.500(11) . ?
C17a H17a 0.9300 . ?
C17a C18a 1.382(11) . ?
C3a H3aa 0.9700 . ?
C3a H3ab 0.9700 . ?
C3a C2a 1.524(11) . ?
C21b H21a 0.9600 . ?
C21b H21b 0.9600 . ?
C21b H21c 0.9600 . ?
C26b H26b 0.9300 . ?
C26b C25b 1.380(13) . ?
C19a H19d 0.9600 . ?
C19a H19e 0.9600 . ?
C19a H19f 0.9600 . ?
C19a C18a 1.530(11) . ?
C6b H6b 0.9300 . ?
C6b C5b 1.389(11) . ?
C6b C7b 1.386(13) . ?
C4a C9a 1.409(10) . ?
C23b H23b 0.9300 . ?
C23b C24b 1.387(12) . ?
C3b H3ba 0.9700 . ?
C3b H3bb 0.9700 . ?
C3b C2b 1.523(11) . ?
C24a H24a 0.9300 . ?
C24a C25a 1.408(11) . ?
C15a H15a 0.9300 . ?
C5b C4b 1.392(12) . ?
C5b C10b 1.521(12) . ?
C7b C8b 1.365(15) . ?
C7b C11b 1.514(11) . ?
C24b H24b 0.9300 . ?
C24b C25b 1.388(13) . ?
C20b H20a 0.9600 . ?
C20b H20b 0.9600 . ?
C20b H20c 0.9600 . ?
C2b H2ba 0.9700 . ?
C2b H2bb 0.9700 . ?
C4b C9b 1.384(11) . ?
C27a H27a 0.9300 . ?
C8b H8b 0.9300 . ?
C8b C9b 1.413(12) . ?
C25a H25a 0.9300 . ?
C19b H19a 0.9600 . ?
C19b H19b 0.9600 . ?
C19b H19c 0.9600 . ?
C9a C8a 1.383(12) . ?
C9a C12a 1.510(11) . ?
C7a C8a 1.383(12) . ?
C7a C6a 1.394(11) . ?
C7a C11a 1.508(11) . ?
C2a H2aa 0.9700 . ?
C2a H2ab 0.9700 . ?
C9b C12b 1.492(13) . ?
C10a H10d 0.9600 . ?
C10a H10e 0.9600 . ?
C10a H10f 0.9600 . ?
C10b H10a 0.9600 . ?
C10b H10b 0.9600 . ?
C10b H10c 0.9600 . ?
C25b H25b 0.9300 . ?
C20a H20d 0.9600 . ?
C20a H20e 0.9600 . ?
C20a H20f 0.9600 . ?
C8a H8a 0.9300 . ?
C12a H12d 0.9600 . ?
C12a H12e 0.9600 . ?
C12a H12f 0.9600 . ?
C21a H21d 0.9600 . ?
C21a H21e 0.9600 . ?
C21a H21f 0.9600 . ?
C6a H6a 0.9300 . ?
C11a H11d 0.9600 . ?
C11a H11e 0.9600 . ?
C11a H11f 0.9600 . ?
C12b H12a 0.9600 . ?
C12b H12b 0.9600 . ?
C12b H12c 0.9600 . ?
C11b H11a 0.9600 . ?
C11b H11b 0.9600 . ?
C11b H11c 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1b C22b C27b C26b 174.7(6) . . . . ?
Au1b C22b C23b C24b -175.9(6) . . . . ?
Au1b C1b N2b C2b 168.1(6) . . . . ?
Au1b C1b N2b C4b -8.8(8) . . . . ?
Au1b C1b N1b C13b 17.8(9) . . . . ?
Au1b C1b N1b C3b -175.9(7) . . . . ?
Au1a C22a C23a C24a -177.5(6) . . . . ?
Au1a C22a C27a C26a 176.2(7) . . . . ?
Au1a C1a N2a C13a 15.7(9) . . . . ?
Au1a C1a N2a C3a -173.8(8) . . . . ?
Au1a C1a N1a C4a -4.8(7) . . . . ?
Au1a C1a N1a C2a 172.8(6) . . . . ?
N2a C1a N1a C4a -179.6(6) . . . . ?
N2a C1a N1a C2a -2.0(8) . . . . ?
N2a C13a C14a C15a 176.7(7) . . . . ?
N2a C13a C14a C20a -2.5(8) . . . . ?
N2a C13a C18a C17a -177.6(7) . . . . ?
N2a C13a C18a C19a 3.0(9) . . . . ?
N2a C3a C2a N1a -2.5(8) . . . . ?
N1a C4a C5a C10a 3.0(8) . . . . ?
N1a C4a C5a C6a -175.1(6) . . . . ?
N1a C4a C9a C8a 174.1(6) . . . . ?
N1a C4a C9a C12a -4.9(8) . . . . ?
N2b C1b N1b C13b -169.9(6) . . . . ?
N2b C1b N1b C3b -3.6(8) . . . . ?
N2b C2b C3b N1b -11.2(7) . . . . ?
N2b C4b C5b C6b 177.2(7) . . . . ?
N2b C4b C5b C10b -1.9(9) . . . . ?
N2b C4b C9b C8b -177.5(7) . . . . ?
N2b C4b C9b C12b 2.9(9) . . . . ?
N1b C13b C18b C17b -178.8(6) . . . . ?
N1b C13b C18b C21b -0.7(8) . . . . ?
N1b C13b C14b C15b 176.7(7) . . . . ?
N1b C13b C14b C19b -1.8(8) . . . . ?
C22b C27b C26b C25b 2.0(9) . . . . ?
C22b C23b C24b C25b 0.3(9) . . . . ?
C22a C23a C24a C25a -0.2(9) . . . . ?
C22a C27a C26a C25a 2.6(10) . . . . ?
C16a C17a C18a C13a 2.5(9) . . . . ?
C16a C17a C18a C19a -178.2(7) . . . . ?
C16a C15a C14a C13a -0.5(9) . . . . ?
C16a C15a C14a C20a 178.8(7) . . . . ?
C23a C24a C25a C26a 0.6(9) . . . . ?
C13b C18b C17b C16b 2.2(8) . . . . ?
C13b C14b C15b C16b 2.3(8) . . . . ?
C16b C17b C18b C21b -176.0(7) . . . . ?
C16b C15b C14b C19b -179.2(7) . . . . ?
C5a C4a C9a C8a -4.7(8) . . . . ?
C5a C4a C9a C12a 176.4(7) . . . . ?
C5a C6a C7a C8a -1.3(8) . . . . ?
C5a C6a C7a C11a -179.4(7) . . . . ?
C27b C26b C25b C24b -0.4(10) . . . . ?
C26b C25b C24b C23b -0.7(9) . . . . ?
C6b C5b C4b C9b -0.3(9) . . . . ?
C6b C7b C8b C9b -0.1(10) . . . . ?
C4a C9a C8a C7a 2.6(8) . . . . ?
C5b C4b C9b C8b -0.0(9) . . . . ?
C5b C4b C9b C12b -179.6(8) . . . . ?
C7b C8b C9b C4b 0.2(10) . . . . ?
C7b C8b C9b C12b 179.8(9) . . . . ?
C9a C8a C7a C6a 0.3(9) . . . . ?
C9a C8a C7a C11a 178.4(7) . . . . ?
