#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:47:53 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569123.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_1569123
loop_
_publ_author_name
'Lei, Zhen'
'Zhao, Pei'
'Pei, Xiao-Li'
'Ube, Hitoshi'
'Ehara, Masahiro'
'Shionoya, Mitsuhiko'
_publ_section_title
;
 Photoluminescence control by atomically precise surface metallization of
 C-centered hexagold(i) clusters using N-heterocyclic carbenes.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6207
_journal_page_last               6215
_journal_paper_doi               10.1039/d3sc01976d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C97 H102 Au6 N18, 2(B F4), C H2 Cl2'
_chemical_formula_sum            'C98 H104 Au6 B2 Cl2 F8 N18'
_chemical_formula_weight         2960.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-07
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-21 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9220(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.57251(16)
_cell_length_b                   22.5778(2)
_cell_length_c                   17.07448(17)
_cell_measurement_reflns_used    14075
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.3260
_cell_measurement_theta_min      3.8940
_cell_volume                     5154.00(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  36.00   0.50    0.77    --    0.00  38.00 120.00   52
  2  ω    -86.00 -23.00   0.50    0.77    --    0.00 -38.00-120.00  126
  3  ω    -28.00  86.00   0.50    0.77    --    0.00  57.00   0.00  228
  4  ω     10.00 100.00   0.50    3.07    --   98.20 -82.00-120.00  180
  5  ω    101.00 127.00   0.50    3.07    --   98.20 -82.00-180.00   52
  6  ω      9.00 128.00   0.50    3.07    --   98.20 -61.00 120.00  238
  7  ω     99.00 125.00   0.50    3.07    --   98.20 -82.00 -60.00   52
  8  ω     68.00  93.00   0.50    3.07    --   98.20 -82.00 -60.00   50
  9  ω     79.00 188.00   0.50    3.07    --   98.20  30.00-120.00  218
 10  ω     30.00 113.00   0.50    3.07    --   98.20 -77.00  60.00  166
 11  ω    131.00 188.00   0.50    3.07    --   98.20  82.00-150.00  114
 12  ω     64.00 123.00   0.50    3.07    --   98.20 -82.00 -90.00  118
 13  ω     79.00 187.00   0.50    3.07    --   98.20  30.00 -30.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0564634000
_diffrn_orient_matrix_UB_12      -0.0548307000
_diffrn_orient_matrix_UB_13      0.0380497000
_diffrn_orient_matrix_UB_21      0.0882595000
_diffrn_orient_matrix_UB_22      0.0397416000
_diffrn_orient_matrix_UB_23      0.0367764000
_diffrn_orient_matrix_UB_31      -0.0479065000
_diffrn_orient_matrix_UB_32      0.0083768000
_diffrn_orient_matrix_UB_33      0.0747710000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31050
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.525
_diffrn_reflns_theta_min         3.277
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10136
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0496
_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)+(0.0722P)²+32.7763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8499
_reflns_number_total             10136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01976d2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 1569121--1569126.cif.'
_cod_original_cell_volume        5153.99(10)
_cod_database_code               1569123
_shelx_shelxl_version_number     2018/3
_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 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C2 \\sim Cl1-C2
 with sigma of 0.02
 N302-C320 \\sim N302-C317
 with sigma of 0.02
 C320-C321 \\sim C318-C317 \\sim C319-C317 \\sim C320-C322
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C317 \\sim C321 \\sim C322 \\sim C320 \\sim C318 \\sim C319: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
Cl1 \\sim Cl2 \\sim C2: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
4. Others
 Fixed Sof: C317(0.5) H317(0.5) C321(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
 C322(0.5) H32D(0.5) H32E(0.5) H32F(0.5) C320(0.5) H320(0.5) C318(0.5)
 H31C(0.5) H31D(0.5) H31E(0.5) C319(0.5) H31F(0.5) H31G(0.5) H31H(0.5) Cl1(0.5)
 Cl2(0.5) C2(0.5) H2A(0.5) H2B(0.5)
5.a Ternary CH refined with riding coordinates:
 C317(H317), C117(H117), C217(H217), C320(H320)
5.b Secondary CH2 refined with riding coordinates:
 C110(H11A,H11B), C210(H21A,H21B), C310(H31A,H31B), C2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C204(H204), C205(H205), C206(H206), C207(H207), C104(H104), C105(H105),
 C106(H106), C107(H107), C112(H112), C113(H113), C114(H114), C115(H115),
 C215(H215), C214(H214), C213(H213), C212(H212), C307(H307), C306(H306),
 C305(H305), C304(H304), C312(H312), C313(H313), C314(H314), C315(H315)
5.d Idealised Me refined as rotating group:
 C321(H32A,H32B,H32C), C322(H32D,H32E,H32F), C119(H11C,H11D,H11E), C118(H11F,
 H11G,H11H), C218(H21C,H21D,H21E), C219(H21F,H21G,H21H), C318(H31C,H31D,H31E),
 C319(H31F,H31G,H31H)
;
_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 1.975
_oxdiff_exptl_absorpt_empirical_full_min 0.642
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.45418(3) 0.48356(2) 0.61001(2) 0.04502(11) Uani 1 1 d . . . . .
Au1 Au 0.36478(3) 0.46504(2) 0.43785(2) 0.04450(11) Uani 1 1 d . . . . .
Au3 Au 0.56958(3) 0.41632(2) 0.50130(2) 0.04505(11) Uani 1 1 d . . . . .
N202 N 0.3336(7) 0.4464(4) 0.7374(5) 0.058(2) Uani 1 1 d . . . . .
N209 N 0.4459(7) 0.5134(4) 0.7791(4) 0.057(2) Uani 1 1 d . . . . .
N102 N 0.1929(6) 0.3829(3) 0.3634(4) 0.0469(17) Uani 1 1 d . . . . .
N109 N 0.1612(5) 0.4766(3) 0.3408(4) 0.0459(17) Uani 1 1 d . . . . .
N116 N 0.1020(7) 0.6285(4) 0.3866(5) 0.061(2) Uani 1 1 d . . . . .
N216 N 0.7021(8) 0.5710(4) 0.8213(5) 0.064(2) Uani 1 1 d . . . . .
N309 N 0.6927(6) 0.3226(3) 0.4394(4) 0.0448(16) Uani 1 1 d . . . . .
N302 N 0.6595(6) 0.2955(3) 0.5536(4) 0.0445(16) Uani 1 1 d D . . . .
N316 N 0.6888(7) 0.3511(4) 0.2290(5) 0.057(2) Uani 1 1 d . . . . .
C317 C 0.627(2) 0.300(3) 0.6323(12) 0.068(2) Uani 0.5 1 d D U . A 2
H317 H 0.597625 0.339240 0.633927 0.082 Uiso 0.5 1 calc R . . A 2
C201 C 0.4089(8) 0.4781(4) 0.7171(5) 0.053(2) Uani 1 1 d . . . . .
C321 C 0.5073(16) 0.2847(12) 0.6223(14) 0.069(2) Uani 0.5 1 d D U . A 1
H32A H 0.468301 0.316890 0.596546 0.103 Uiso 0.5 1 calc GR . . A 1
H32B H 0.493463 0.279946 0.675194 0.103 Uiso 0.5 1 calc GR . . A 1
H32C H 0.490367 0.248895 0.592684 0.103 Uiso 0.5 1 calc GR . . A 1
C203 C 0.3213(10) 0.4620(5) 0.8138(6) 0.069(3) Uani 1 1 d . . . . .
C101 C 0.2300(7) 0.4377(4) 0.3766(5) 0.046(2) Uani 1 1 d . . . . .
C204 C 0.2491(12) 0.4448(6) 0.8593(7) 0.084(4) Uani 1 1 d . . . . .
H204 H 0.199066 0.417500 0.841173 0.101 Uiso 1 1 calc R . . . .
C205 C 0.2579(17) 0.4716(7) 0.9329(9) 0.110(6) Uani 1 1 d . . . . .
H205 H 0.212657 0.461470 0.965797 0.132 Uiso 1 1 calc R . . . .
C206 C 0.3295(16) 0.5117(7) 0.9590(7) 0.106(6) Uani 1 1 d . . . . .
H206 H 0.331702 0.527963 1.009291 0.127 Uiso 1 1 calc R . . . .
C207 C 0.3989(14) 0.5297(6) 0.9148(6) 0.095(5) Uani 1 1 d . . . . .
H207 H 0.447908 0.557544 0.933254 0.113 Uiso 1 1 calc R . . . .
C208 C 0.3912(11) 0.5035(5) 0.8407(6) 0.068(3) Uani 1 1 d . . . . .
C1 C 0.500000 0.500000 0.500000 0.041(3) Uani 1 2 d S T P . .
C322 C 0.6748(19) 0.3270(12) 0.6909(12) 0.069(2) Uani 0.5 1 d D U . A 1
H32D H 0.743254 0.315425 0.692595 0.103 Uiso 0.5 1 calc GR . . A 1
H32E H 0.654056 0.316228 0.739965 0.103 Uiso 0.5 1 calc GR . . A 1
H32F H 0.668762 0.369041 0.683496 0.103 Uiso 0.5 1 calc GR . . A 1
C103 C 0.0969(7) 0.3858(4) 0.3198(6) 0.051(2) Uani 1 1 d . . . . .
C104 C 0.0281(7) 0.3418(5) 0.2936(6) 0.058(2) Uani 1 1 d . . . . .
H104 H 0.042137 0.301844 0.302968 0.070 Uiso 1 1 calc R . . . .
C105 C -0.0627(9) 0.3613(5) 0.2528(7) 0.072(3) Uani 1 1 d . . . . .
H105 H -0.112215 0.333411 0.235599 0.086 Uiso 1 1 calc R . . . .
C106 C -0.0837(9) 0.4212(6) 0.2361(8) 0.073(3) Uani 1 1 d . . . . .
H106 H -0.145408 0.431975 0.206987 0.088 Uiso 1 1 calc R . . . .
C107 C -0.0130(8) 0.4650(5) 0.2627(6) 0.058(2) Uani 1 1 d . . . . .
H107 H -0.025595 0.504939 0.252266 0.070 Uiso 1 1 calc R . . . .
C108 C 0.0770(7) 0.4452(4) 0.3055(5) 0.050(2) Uani 1 1 d . . . . .
C110 C 0.1721(8) 0.5400(4) 0.3409(5) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.143605 0.554956 0.288598 0.063 Uiso 1 1 calc R . . . .
H11B H 0.242834 0.549604 0.350393 0.063 Uiso 1 1 calc R . . . .
C111 C 0.1228(7) 0.5714(4) 0.4025(5) 0.0447(19) Uani 1 1 d . . . . .
C112 C 0.1066(8) 0.5443(4) 0.4718(5) 0.053(2) Uani 1 1 d . . . . .
H112 H 0.122663 0.504578 0.481116 0.063 Uiso 1 1 calc R . . . .
C113 C 0.0666(8) 0.5769(5) 0.5266(6) 0.057(2) Uani 1 1 d . . . . .
H113 H 0.055060 0.559410 0.573529 0.068 Uiso 1 1 calc R . . . .
C114 C 0.0435(8) 0.6364(5) 0.5111(6) 0.057(2) Uani 1 1 d . . . . .
H114 H 0.014927 0.659425 0.546439 0.069 Uiso 1 1 calc R . . . .
C115 C 0.0646(9) 0.6593(5) 0.4423(6) 0.067(3) Uani 1 1 d . . . . .
H115 H 0.052218 0.699417 0.432885 0.080 Uiso 1 1 calc R . . . .
C117 C 0.2436(8) 0.3266(4) 0.3899(6) 0.057(2) Uani 1 1 d . . . . .
H117 H 0.197729 0.294401 0.369632 0.068 Uiso 1 1 calc R . . . .
C119 C 0.2624(10) 0.3221(5) 0.4799(6) 0.072(3) Uani 1 1 d . . . . .
H11C H 0.307971 0.352725 0.501949 0.108 Uiso 1 1 calc GR . . . .
H11D H 0.290710 0.284107 0.495769 0.108 Uiso 1 1 calc GR . . . .
H11E H 0.200314 0.326713 0.499066 0.108 Uiso 1 1 calc GR . . . .
C118 C 0.3362(9) 0.3188(5) 0.3541(8) 0.073(3) Uani 1 1 d . . . . .
H11F H 0.323770 0.332586 0.300122 0.110 Uiso 1 1 calc GR . . . .
H11G H 0.354057 0.277619 0.355108 0.110 Uiso 1 1 calc GR . . . .
H11H H 0.389900 0.341162 0.384146 0.110 Uiso 1 1 calc GR . . . .
C210 C 0.5278(10) 0.5554(5) 0.7789(6) 0.068(3) Uani 1 1 d . . . . .
H21A H 0.517383 0.589075 0.811811 0.082 Uiso 1 1 calc R . . . .
H21B H 0.525772 0.569748 0.725130 0.082 Uiso 1 1 calc R . . . .
C211 C 0.6309(9) 0.5297(5) 0.8090(5) 0.057(3) Uani 1 1 d . . . . .
C215 C 0.7926(11) 0.5514(6) 0.8462(7) 0.071(3) Uani 1 1 d . . . . .
H215 H 0.843385 0.579568 0.854038 0.086 Uiso 1 1 calc R . . . .
C214 C 0.8204(10) 0.4939(5) 0.8619(6) 0.065(3) Uani 1 1 d . . . . .
H214 H 0.886454 0.483753 0.881629 0.078 Uiso 1 1 calc R . . . .
C213 C 0.7465(10) 0.4517(5) 0.8473(6) 0.070(3) Uani 1 1 d . . . . .
H213 H 0.761489 0.411733 0.854975 0.084 Uiso 1 1 calc R . . . .
C212 C 0.6509(9) 0.4698(5) 0.8214(5) 0.058(3) Uani 1 1 d . . . . .
H212 H 0.599294 0.442282 0.812021 0.070 Uiso 1 1 calc R . . . .
C217 C 0.2761(9) 0.4018(5) 0.6832(7) 0.067(3) Uani 1 1 d . . . . .
H217 H 0.310074 0.400127 0.637068 0.080 Uiso 1 1 calc R . . . .
C218 C 0.1730(12) 0.4226(8) 0.6508(9) 0.103(5) Uani 1 1 d . . . . .
H21C H 0.138183 0.431105 0.693909 0.154 Uiso 1 1 calc GR . . . .
H21D H 0.137896 0.392318 0.617716 0.154 Uiso 1 1 calc GR . . . .
H21E H 0.176505 0.457839 0.619913 0.154 Uiso 1 1 calc GR . . . .
C219 C 0.2877(13) 0.3408(6) 0.7185(9) 0.093(4) Uani 1 1 d . . . . .
H21F H 0.356665 0.333965 0.740574 0.140 Uiso 1 1 calc GR . . . .
H21G H 0.265869 0.312029 0.677799 0.140 Uiso 1 1 calc GR . . . .
H21H H 0.247869 0.337438 0.759609 0.140 Uiso 1 1 calc GR . . . .
C301 C 0.6435(7) 0.3387(4) 0.4985(5) 0.048(2) Uani 1 1 d . . . . .
C308 C 0.7404(7) 0.2685(4) 0.4569(5) 0.0442(19) Uani 1 1 d . . . . .
C307 C 0.8016(8) 0.2355(4) 0.4168(6) 0.052(2) Uani 1 1 d . . . . .
H307 H 0.816142 0.247531 0.367888 0.062 Uiso 1 1 calc R . . . .
C306 C 0.8402(8) 0.1839(5) 0.4530(6) 0.059(2) Uani 1 1 d . . . . .
H306 H 0.881744 0.160426 0.427938 0.071 Uiso 1 1 calc R . . . .
C305 C 0.8185(8) 0.1663(4) 0.5252(6) 0.057(2) Uani 1 1 d . . . . .
H305 H 0.845517 0.131018 0.547627 0.068 Uiso 1 1 calc R . . . .
C304 C 0.7576(8) 0.1996(4) 0.5656(5) 0.054(2) Uani 1 1 d . . . . .
H304 H 0.743314 0.187583 0.614505 0.065 Uiso 1 1 calc R . . . .
C303 C 0.7192(7) 0.2513(4) 0.5300(5) 0.048(2) Uani 1 1 d . . . . .
C310 C 0.7028(8) 0.3585(4) 0.3700(5) 0.050(2) Uani 1 1 d . . . . .
H31A H 0.773300 0.363061 0.367709 0.060 Uiso 1 1 calc R . . . .
H31B H 0.675738 0.397615 0.376504 0.060 Uiso 1 1 calc R . . . .
C311 C 0.6507(7) 0.3328(4) 0.2925(5) 0.0457(19) Uani 1 1 d . . . . .
C312 C 0.5709(8) 0.2952(4) 0.2852(5) 0.054(2) Uani 1 1 d . . . . .
H312 H 0.547148 0.282234 0.330233 0.065 Uiso 1 1 calc R . . . .
C313 C 0.5258(10) 0.2766(6) 0.2112(6) 0.071(3) Uani 1 1 d . . . . .
H313 H 0.469746 0.252292 0.204942 0.086 Uiso 1 1 calc R . . . .
C314 C 0.5659(10) 0.2951(5) 0.1460(6) 0.068(3) Uani 1 1 d . . . . .
H314 H 0.538426 0.282390 0.095136 0.082 Uiso 1 1 calc R . . . .
C315 C 0.6457(8) 0.3318(5) 0.1577(5) 0.059(3) Uani 1 1 d . . . . .
H315 H 0.671941 0.344160 0.113593 0.071 Uiso 1 1 calc R . . . .
C320 C 0.613(2) 0.297(3) 0.6259(13) 0.068(2) Uani 0.5 1 d D U . A 1
H320 H 0.634700 0.257455 0.643743 0.082 Uiso 0.5 1 calc R . . A 1
C318 C 0.5438(18) 0.2588(11) 0.6308(13) 0.069(2) Uani 0.5 1 d D U . A 2
H31C H 0.501530 0.260282 0.579598 0.103 Uiso 0.5 1 calc GR . . A 2
H31D H 0.505792 0.269762 0.671074 0.103 Uiso 0.5 1 calc GR . . A 2
H31E H 0.569111 0.219306 0.640755 0.103 Uiso 0.5 1 calc GR . . A 2
C319 C 0.7083(19) 0.2972(12) 0.6999(12) 0.068(2) Uani 0.5 1 d D U . A 2
H31F H 0.733077 0.257408 0.706709 0.103 Uiso 0.5 1 calc GR . . A 2
H31G H 0.684491 0.309657 0.747056 0.103 Uiso 0.5 1 calc GR . . A 2
H31H H 0.761189 0.323074 0.690417 0.103 Uiso 0.5 1 calc GR . . A 2
Cl1 Cl 0.0112(8) 0.6096(4) 0.0005(7) 0.138(3) Uani 0.5 1 d D U . . .
Cl2 Cl 0.0177(8) 0.6444(3) 0.1694(6) 0.128(3) Uani 0.5 1 d D U . . .
C2 C -0.003(3) 0.6506(15) 0.0749(9) 0.133(3) Uani 0.5 1 d D U . . .
H2A H 0.033188 0.686412 0.066057 0.159 Uiso 0.5 1 calc R . . . .
H2B H -0.072974 0.661401 0.063078 0.159 Uiso 0.5 1 calc R . . . .
F3 F 0.4299(7) 0.7355(3) 1.0502(5) 0.098(2) Uani 1 1 d . . . . .
F4 F 0.4249(7) 0.6365(4) 1.0453(6) 0.103(3) Uani 1 1 d . . . . .
F2 F 0.4673(8) 0.6835(5) 1.1622(5) 0.128(4) Uani 1 1 d . . . . .
F1 F 0.3092(6) 0.6855(3) 1.1004(5) 0.093(2) Uani 1 1 d . . . . .
B1 B 0.4076(11) 0.6839(6) 1.0910(7) 0.064(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
_geom_angle_publ_flag
Au1 Au2 Au1 89.943(14) 3_666 . ?
Au1 Au2 Au3 59.783(12) . . ?
Au1 Au2 Au3 59.079(12) 3_666 . ?
Au3 Au2 Au1 59.588(12) 3_666 . ?
Au3 Au2 Au1 61.487(13) 3_666 3_666 ?
Au3 Au2 Au3 89.995(13) 3_666 . ?
C201 Au2 Au1 131.9(3) . 3_666 ?
C201 Au2 Au1 137.5(3) . . ?
C201 Au2 Au3 127.8(3) . 3_666 ?
C201 Au2 Au3 142.1(3) . . ?
C201 Au2 C1 173.4(3) . . ?
C1 Au2 Au1 44.466(10) . . ?
C1 Au2 Au1 45.477(10) . 3_666 ?
C1 Au2 Au3 44.048(10) . . ?
C1 Au2 Au3 45.947(10) . 3_666 ?
Au2 Au1 Au2 90.056(14) 3_666 . ?
Au2 Au1 Au3 58.896(13) 3_666 . ?
Au2 Au1 Au3 60.507(12) . . ?
Au3 Au1 Au2 58.947(12) 3_666 . ?
Au3 Au1 Au2 61.756(12) 3_666 3_666 ?
Au3 Au1 Au3 90.051(14) 3_666 . ?
C101 Au1 Au2 135.9(2) . . ?
C101 Au1 Au2 133.8(2) . 3_666 ?
C101 Au1 Au3 130.1(3) . 3_666 ?
C101 Au1 Au3 139.9(3) . . ?
C101 Au1 C1 175.6(3) . . ?
C1 Au1 Au2 44.522(10) . . ?
C1 Au1 Au2 45.534(10) . 3_666 ?
C1 Au1 Au3 45.578(10) . 3_666 ?
C1 Au1 Au3 44.473(10) . . ?
Au2 Au3 Au2 90.005(13) 3_666 . ?
Au2 Au3 Au1 59.619(13) 3_666 . ?
Au2 Au3 Au1 61.464(12) 3_666 3_666 ?
Au1 Au3 Au2 59.164(12) 3_666 . ?
Au1 Au3 Au2 59.711(12) . . ?
Au1 Au3 Au1 89.950(14) 3_666 . ?
C1 Au3 Au2 45.952(10) . 3_666 ?
C1 Au3 Au2 44.053(10) . . ?
C1 Au3 Au1 45.527(10) . 3_666 ?
C1 Au3 Au1 44.423(10) . . ?
C301 Au3 Au2 130.6(3) . 3_666 ?
C301 Au3 Au2 139.3(2) . . ?
C301 Au3 Au1 132.3(3) . 3_666 ?
C301 Au3 Au1 137.6(3) . . ?
C301 Au3 C1 176.0(3) . . ?
C201 N202 C203 109.2(10) . . ?
C201 N202 C217 122.7(8) . . ?
C203 N202 C217 128.1(10) . . ?
C201 N209 C208 108.7(10) . . ?
C201 N209 C210 124.2(9) . . ?
C208 N209 C210 127.1(9) . . ?
C101 N102 C103 109.7(8) . . ?
C101 N102 C117 126.9(8) . . ?
C103 N102 C117 123.4(8) . . ?
C101 N109 C108 108.5(8) . . ?
C101 N109 C110 125.7(8) . . ?
C108 N109 C110 125.8(8) . . ?
C111 N116 C115 116.5(9) . . ?
C215 N216 C211 115.5(10) . . ?
C301 N309 C308 110.4(7) . . ?
C301 N309 C310 125.6(7) . . ?
C308 N309 C310 123.8(7) . . ?
C301 N302 C317 123(3) . . ?
C301 N302 C303 110.4(7) . . ?
C301 N302 C320 121(3) . . ?
C303 N302 C317 126(3) . . ?
C303 N302 C320 128(3) . . ?
C315 N316 C311 117.8(9) . . ?
C318 C317 N302 107.2(19) . . ?
C318 C317 C319 118(3) . . ?
C319 C317 N302 114(2) . . ?
N202 C201 Au2 128.9(7) . . ?
N202 C201 N209 108.0(9) . . ?
N209 C201 Au2 122.7(7) . . ?
N202 C203 C204 131.1(13) . . ?
C208 C203 N202 107.6(11) . . ?
C208 C203 C204 121.2(11) . . ?
N102 C101 Au1 130.0(7) . . ?
N102 C101 N109 108.3(8) . . ?
N109 C101 Au1 121.7(7) . . ?
C205 C204 C203 115.0(15) . . ?
C206 C205 C204 122.7(15) . . ?
C205 C206 C207 123.0(13) . . ?
C206 C207 C208 115.3(16) . . ?
C203 C208 N209 106.5(9) . . ?
C203 C208 C207 122.8(13) . . ?
C207 C208 N209 130.6(13) . . ?
Au2 C1 Au2 180.0 3_666 . ?
Au1 C1 Au2 88.989(14) 3_666 . ?
Au1 C1 Au2 91.010(14) 3_666 3_666 ?
Au1 C1 Au2 91.012(14) . . ?
Au1 C1 Au2 88.989(14) . 3_666 ?
Au1 C1 Au1 180.0 . 3_666 ?
Au1 C1 Au3 88.894(14) 3_666 . ?
Au1 C1 Au3 88.897(14) . 3_666 ?
Au1 C1 Au3 91.105(14) 3_666 3_666 ?
Au1 C1 Au3 91.104(14) . . ?
Au3 C1 Au2 91.899(14) . . ?
Au3 C1 Au2 88.102(14) . 3_666 ?
Au3 C1 Au2 91.899(14) 3_666 3_666 ?
Au3 C1 Au2 88.100(14) 3_666 . ?
Au3 C1 Au3 180.0 . 3_666 ?
C104 C103 N102 131.2(9) . . ?
C108 C103 N102 106.2(8) . . ?
C108 C103 C104 122.6(9) . . ?
C105 C104 C103 115.4(10) . . ?
C104 C105 C106 122.9(11) . . ?
C107 C106 C105 120.8(11) . . ?
C108 C107 C106 115.9(10) . . ?
C103 C108 N109 107.3(8) . . ?
C103 C108 C107 122.3(9) . . ?
C107 C108 N109 130.4(9) . . ?
N109 C110 C111 114.1(8) . . ?
N116 C111 C110 114.4(8) . . ?
N116 C111 C112 122.8(9) . . ?
C112 C111 C110 122.7(8) . . ?
C113 C112 C111 119.0(10) . . ?
C112 C113 C114 119.3(10) . . ?
C115 C114 C113 117.2(9) . . ?
N116 C115 C114 125.2(10) . . ?
N102 C117 C119 110.8(8) . . ?
N102 C117 C118 110.7(9) . . ?
C118 C117 C119 113.5(10) . . ?
N209 C210 C211 114.1(9) . . ?
N216 C211 C210 112.8(9) . . ?
N216 C211 C212 122.6(11) . . ?
C212 C211 C210 124.6(10) . . ?
N216 C215 C214 126.7(13) . . ?
C215 C214 C213 117.0(12) . . ?
C212 C213 C214 118.5(11) . . ?
C213 C212 C211 119.6(11) . . ?
N202 C217 C219 111.3(10) . . ?
C218 C217 N202 112.0(11) . . ?
C218 C217 C219 117.7(12) . . ?
N309 C301 Au3 124.1(6) . . ?
N302 C301 Au3 129.2(6) . . ?
N302 C301 N309 106.6(7) . . ?
C307 C308 N309 131.6(8) . . ?
C307 C308 C303 122.1(9) . . ?
C303 C308 N309 106.2(8) . . ?
C306 C307 C308 116.5(9) . . ?
C305 C306 C307 121.6(10) . . ?
C306 C305 C304 121.8(9) . . ?
C303 C304 C305 117.0(9) . . ?
C308 C303 N302 106.4(8) . . ?
C304 C303 N302 132.6(8) . . ?
C304 C303 C308 121.0(9) . . ?
N309 C310 C311 113.8(8) . . ?
N316 C311 C310 113.7(8) . . ?
N316 C311 C312 121.9(8) . . ?
C312 C311 C310 124.4(8) . . ?
C311 C312 C313 119.6(10) . . ?
C312 C313 C314 118.3(11) . . ?
C315 C314 C313 118.8(9) . . ?
N316 C315 C314 123.5(9) . . ?
C321 C320 N302 121.4(16) . . ?
C322 C320 N302 112.1(15) . . ?
C322 C320 C321 125(2) . . ?
Cl2 C2 Cl1 136(2) . . ?
F4 B1 F3 106.9(9) . . ?
F4 B1 F1 110.7(11) . . ?
F2 B1 F3 107.8(12) . . ?
F2 B1 F4 112.1(12) . . ?
F2 B1 F1 110.1(10) . . ?
F1 B1 F3 109.2(11) . . ?
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
Au2 Au1 3.0097(5) . ?
Au2 Au1 2.9571(6) 3_666 ?
Au2 Au3 2.9350(5) 3_666 ?
Au2 Au3 3.0339(5) . ?
Au2 C201 2.031(10) . ?
Au2 C1 2.1107(3) . ?
Au1 Au3 2.9545(5) 3_666 ?
Au1 Au3 3.0120(5) . ?
Au1 C101 2.039(9) . ?
Au1 C1 2.1086(4) . ?
Au3 C1 2.1105(4) . ?
Au3 C301 2.024(9) . ?
N202 C201 1.340(13) . ?
N202 C203 1.389(13) . ?
N202 C217 1.494(15) . ?
N209 C201 1.351(12) . ?
N209 C208 1.406(14) . ?
N209 C210 1.462(15) . ?
N102 C101 1.341(11) . ?
N102 C103 1.386(12) . ?
N102 C117 1.480(12) . ?
N109 C101 1.349(12) . ?
N109 C108 1.392(12) . ?
N109 C110 1.439(12) . ?
N116 C111 1.337(12) . ?
N116 C115 1.345(13) . ?
N216 C211 1.333(14) . ?
N216 C215 1.306(16) . ?
N309 C301 1.353(11) . ?
N309 C308 1.390(11) . ?
N309 C310 1.462(11) . ?
N302 C317 1.490(16) . ?
N302 C301 1.348(11) . ?
N302 C303 1.389(11) . ?
N302 C320 1.483(16) . ?
N316 C311 1.344(12) . ?
N316 C315 1.330(12) . ?
C317 C318 1.45(2) . ?
C317 C319 1.46(2) . ?
C321 C320 1.45(2) . ?
C203 C204 1.406(18) . ?
C203 C208 1.357(18) . ?
C204 C205 1.38(2) . ?
C205 C206 1.35(2) . ?
C206 C207 1.37(2) . ?
C207 C208 1.383(15) . ?
C322 C320 1.44(2) . ?
C103 C104 1.384(13) . ?
C103 C108 1.380(14) . ?
C104 C105 1.379(15) . ?
C105 C106 1.402(17) . ?
C106 C107 1.397(16) . ?
C107 C108 1.385(14) . ?
C110 C111 1.518(13) . ?
C111 C112 1.383(13) . ?
C112 C113 1.374(13) . ?
C113 C114 1.395(14) . ?
C114 C115 1.360(15) . ?
C117 C119 1.517(14) . ?
C117 C118 1.499(16) . ?
C210 C211 1.520(16) . ?
C211 C212 1.388(14) . ?
C215 C214 1.366(17) . ?
C214 C213 1.375(17) . ?
C213 C212 1.359(17) . ?
C217 C218 1.489(19) . ?
C217 C219 1.500(17) . ?
C308 C307 1.382(13) . ?
C308 C303 1.384(12) . ?
C307 C306 1.380(14) . ?
C306 C305 1.375(14) . ?
C305 C304 1.386(14) . ?
C304 C303 1.376(13) . ?
C310 C311 1.506(11) . ?
C311 C312 1.365(13) . ?
C312 C313 1.371(13) . ?
C313 C314 1.384(15) . ?
C314 C315 1.351(15) . ?
Cl1 C2 1.608(17) . ?
Cl2 C2 1.596(17) . ?
F3 B1 1.417(15) . ?
F4 B1 1.368(14) . ?
F2 B1 1.339(16) . ?
F1 B1 1.373(16) . ?
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
N202 C203 C204 C205 -177.4(12) . . . . ?
N202 C203 C208 N209 0.5(12) . . . . ?
N202 C203 C208 C207 178.8(11) . . . . ?
N209 C210 C211 N216 -169.1(8) . . . . ?
N209 C210 C211 C212 12.0(14) . . . . ?
N102 C103 C104 C105 178.3(10) . . . . ?
N102 C103 C108 N109 0.0(10) . . . . ?
N102 C103 C108 C107 179.7(9) . . . . ?
N109 C110 C111 N116 -158.2(8) . . . . ?
N109 C110 C111 C112 25.8(13) . . . . ?
N116 C111 C112 C113 0.7(15) . . . . ?
N216 C211 C212 C213 0.2(14) . . . . ?
N216 C215 C214 C213 2.6(17) . . . . ?
N309 C308 C307 C306 177.5(10) . . . . ?
N309 C308 C303 N302 0.2(10) . . . . ?
N309 C308 C303 C304 -178.4(9) . . . . ?
N309 C310 C311 N316 -156.0(8) . . . . ?
N309 C310 C311 C312 25.3(13) . . . . ?
N316 C311 C312 C313 -1.9(16) . . . . ?
C317 N302 C301 Au3 -3.0(16) . . . . ?
C317 N302 C301 N309 173.3(11) . . . . ?
C317 N302 C303 C308 -173.2(13) . . . . ?
C317 N302 C303 C304 5.2(19) . . . . ?
C201 N202 C203 C204 174.9(12) . . . . ?
C201 N202 C203 C208 -0.6(12) . . . . ?
C201 N202 C217 C218 -108.1(13) . . . . ?
C201 N202 C217 C219 117.8(12) . . . . ?
C201 N209 C208 C203 -0.2(12) . . . . ?
C201 N209 C208 C207 -178.3(12) . . . . ?
C201 N209 C210 C211 -90.5(11) . . . . ?
C203 N202 C201 Au2 -172.2(8) . . . . ?
C203 N202 C201 N209 0.5(11) . . . . ?
C203 N202 C217 C218 72.4(14) . . . . ?
C203 N202 C217 C219 -61.7(15) . . . . ?
C203 C204 C205 C206 1(2) . . . . ?
C101 N102 C103 C104 -178.2(10) . . . . ?
C101 N102 C103 C108 0.9(10) . . . . ?
C101 N102 C117 C119 65.1(13) . . . . ?
C101 N102 C117 C118 -61.8(12) . . . . ?
C101 N109 C108 C103 -0.9(10) . . . . ?
C101 N109 C108 C107 179.5(10) . . . . ?
C101 N109 C110 C111 -98.2(11) . . . . ?
C204 C203 C208 N209 -175.6(10) . . . . ?
C204 C203 C208 C207 2.7(19) . . . . ?
C204 C205 C206 C207 0(3) . . . . ?
C205 C206 C207 C208 0(2) . . . . ?
C206 C207 C208 N209 176.5(12) . . . . ?
C206 C207 C208 C203 -1.3(19) . . . . ?
C208 N209 C201 Au2 173.0(7) . . . . ?
C208 N209 C201 N202 -0.2(12) . . . . ?
C208 N209 C210 C211 91.2(12) . . . . ?
C208 C203 C204 C205 -2.3(18) . . . . ?
C103 N102 C101 Au1 178.8(7) . . . . ?
C103 N102 C101 N109 -1.5(10) . . . . ?
C103 N102 C117 C119 -115.1(10) . . . . ?
C103 N102 C117 C118 118.0(10) . . . . ?
C103 C104 C105 C106 2.1(18) . . . . ?
C104 C103 C108 N109 179.2(9) . . . . ?
C104 C103 C108 C107 -1.2(15) . . . . ?
C104 C105 C106 C107 -2(2) . . . . ?
C105 C106 C107 C108 0.1(18) . . . . ?
C106 C107 C108 N109 -179.0(10) . . . . ?
C106 C107 C108 C103 1.4(15) . . . . ?
C108 N109 C101 Au1 -178.8(6) . . . . ?
C108 N109 C101 N102 1.5(10) . . . . ?
C108 N109 C110 C111 80.1(11) . . . . ?
C108 C103 C104 C105 -0.6(15) . . . . ?
C110 N109 C101 Au1 -0.3(12) . . . . ?
C110 N109 C101 N102 -180.0(8) . . . . ?
C110 N109 C108 C103 -179.4(8) . . . . ?
C110 N109 C108 C107 0.9(16) . . . . ?
C110 C111 C112 C113 176.4(9) . . . . ?
C111 N116 C115 C114 -2.4(17) . . . . ?
C111 C112 C113 C114 -0.2(15) . . . . ?
C112 C113 C114 C115 -1.5(16) . . . . ?
C113 C114 C115 N116 2.9(18) . . . . ?
C115 N116 C111 C110 -175.5(9) . . . . ?
C115 N116 C111 C112 0.5(15) . . . . ?
C117 N102 C101 Au1 -1.3(14) . . . . ?
C117 N102 C101 N109 178.4(8) . . . . ?
C117 N102 C103 C104 1.9(16) . . . . ?
C117 N102 C103 C108 -179.0(8) . . . . ?
C210 N209 C201 Au2 -5.6(14) . . . . ?
C210 N209 C201 N202 -178.8(9) . . . . ?
C210 N209 C208 C203 178.4(10) . . . . ?
C210 N209 C208 C207 0.3(19) . . . . ?
C210 C211 C212 C213 179.0(9) . . . . ?
C211 N216 C215 C214 -1.2(16) . . . . ?
C215 N216 C211 C210 -179.2(9) . . . . ?
C215 N216 C211 C212 -0.2(14) . . . . ?
C215 C214 C213 C212 -2.5(15) . . . . ?
C214 C213 C212 C211 1.2(15) . . . . ?
C217 N202 C201 Au2 8.3(15) . . . . ?
C217 N202 C201 N209 -179.0(9) . . . . ?
C217 N202 C203 C204 -5.6(19) . . . . ?
C217 N202 C203 C208 178.9(10) . . . . ?
C301 N309 C308 C307 -177.4(10) . . . . ?
C301 N309 C308 C303 -0.2(10) . . . . ?
C301 N309 C310 C311 -114.4(10) . . . . ?
C301 N302 C317 C318 109(3) . . . . ?
C301 N302 C317 C319 -119(4) . . . . ?
C301 N302 C303 C308 -0.1(10) . . . . ?
C301 N302 C303 C304 178.3(11) . . . . ?
C301 N302 C320 C321 74(5) . . . . ?
C301 N302 C320 C322 -91(4) . . . . ?
C308 N309 C301 Au3 176.7(6) . . . . ?
C308 N309 C301 N302 0.2(10) . . . . ?
C308 N309 C310 C311 71.2(11) . . . . ?
C308 C307 C306 C305 0.0(15) . . . . ?
C307 C308 C303 N302 177.7(9) . . . . ?
C307 C308 C303 C304 -0.9(15) . . . . ?
C307 C306 C305 C304 -0.4(16) . . . . ?
C306 C305 C304 C303 0.2(15) . . . . ?
C305 C304 C303 N302 -177.7(10) . . . . ?
C305 C304 C303 C308 0.4(15) . . . . ?
C303 N302 C317 C318 -79(3) . . . . ?
C303 N302 C317 C319 54(4) . . . . ?
C303 N302 C301 Au3 -176.3(7) . . . . ?
C303 N302 C301 N309 -0.1(10) . . . . ?
C303 N302 C320 C321 -103(5) . . . . ?
C303 N302 C320 C322 93(4) . . . . ?
C303 C308 C307 C306 0.6(14) . . . . ?
C310 N309 C301 Au3 1.6(13) . . . . ?
C310 N309 C301 N302 -174.9(8) . . . . ?
C310 N309 C308 C307 -2.3(15) . . . . ?
C310 N309 C308 C303 174.9(8) . . . . ?
C310 C311 C312 C313 176.8(10) . . . . ?
C311 N316 C315 C314 0.3(17) . . . . ?
C311 C312 C313 C314 2.5(18) . . . . ?
C312 C313 C314 C315 -1.9(19) . . . . ?
C313 C314 C315 N316 0.4(19) . . . . ?
C315 N316 C311 C310 -178.3(9) . . . . ?
C315 N316 C311 C312 0.4(15) . . . . ?
C320 N302 C301 Au3 6.3(16) . . . . ?
C320 N302 C301 N309 -177.4(11) . . . . ?
C320 N302 C303 C308 177.1(12) . . . . ?
C320 N302 C303 C304 -4.6(19) . . . . ?
