#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:20:17 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049684.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_7049684
loop_
_publ_author_name
'Xu, Xingyu'
'Zhang, Zengyu'
'Huang, Shiqing'
'Cao, Lei'
'Liu, Wei'
'Yan, Xiaoyu'
_publ_section_title
;
 4-Halo-1,2,3-triazolylidenes: stable carbenes featuring halogen bonding.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6931
_journal_page_last               6941
_journal_paper_doi               10.1039/c9dt01018a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C39 H52 Au I N5, I, 2(C H Cl3)'
_chemical_formula_sum            'C41 H54 Au Cl6 I2 N5'
_chemical_formula_weight         1280.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-07-24 deposited with the CCDC.    2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.174(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.814(4)
_cell_length_b                   14.306(4)
_cell_length_c                   13.997(4)
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.438
_cell_measurement_theta_min      2.422
_cell_volume                     2508.2(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      199.94
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_min         2.422
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.516
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1459 before and 0.0638 after correction. The Ratio of minimum to maximum transmission is 0.3333. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.2485
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5983
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0471
_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)+(0.0578P)²+10.0971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5147
_reflns_number_total             5983
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01018a2.cif
_cod_data_source_block           mo_xxy20180514bcb_0ma
_cod_depositor_comments
'Adding full bibliography for 7049675--7049689.cif.'
_cod_database_code               7049684
_shelx_shelxl_version_number     2016/6
_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_max   0.365
_shelx_estimated_absorpt_t_min   0.293
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12), C16(H16), C25(H25), C0AA(H0AA)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C6(H6), C23(H23), C7(H7), C19(H19), C24(H24), C20(H20)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.67481(2) 0.750000 0.31360(2) 0.03135(10) Uani 1 2 d S T P
I1 I 0.61263(4) 0.750000 0.58356(4) 0.03606(14) Uani 1 2 d S T P
I2 I 0.81938(7) 0.750000 0.77187(5) 0.0735(2) Uani 1 2 d S T P
N3 N 0.3993(5) 0.750000 0.4306(4) 0.0276(12) Uani 1 2 d S T P
N1 N 0.4392(5) 0.750000 0.2936(4) 0.0300(13) Uani 1 2 d S T P
N4 N 0.9118(5) 0.750000 0.3076(5) 0.0358(14) Uani 1 2 d S T P
N2 N 0.3544(5) 0.750000 0.3353(4) 0.0300(13) Uani 1 2 d S T P
N5 N 0.8084(5) 0.750000 0.1643(5) 0.0381(15) Uani 1 2 d S T P
C2 C 0.5069(6) 0.750000 0.4464(5) 0.0290(15) Uani 1 2 d S T P
C1 C 0.5353(6) 0.750000 0.3576(6) 0.0295(15) Uani 1 2 d S T P
C10 C 0.9513(7) 0.750000 0.4155(6) 0.048(2) Uani 1 2 d S T P
H10 H 1.031067 0.749999 0.428452 0.058 Uiso 1 2 calc RS T P
C4 C 0.9119(6) 0.750000 0.1490(6) 0.0367(17) Uani 1 2 d S T P
C9 C 0.9787(6) 0.750000 0.2405(6) 0.0377(18) Uani 1 2 d S T P
C21 C 0.4201(6) 0.750000 0.1875(5) 0.0336(16) Uani 1 2 d S T P
C3 C 0.8105(6) 0.750000 0.2601(6) 0.0341(16) Uani 1 2 d S T P
C14 C 0.3293(6) 0.750000 0.4987(6) 0.0329(16) Uani 1 2 d S T P
C8 C 1.0885(7) 0.750000 0.2518(7) 0.049(2) Uani 1 2 d S T P
H8 H 1.134505 0.750000 0.314646 0.058 Uiso 1 2 calc RS T P
C22 C 0.4135(5) 0.6636(5) 0.1414(4) 0.0449(14) Uani 1 1 d . . .
C15 C 0.2981(5) 0.6636(4) 0.5295(5) 0.0431(14) Uani 1 1 d . . .
C12 C 0.7085(7) 0.750000 0.0880(7) 0.048(2) Uani 1 2 d S T P
H12 H 0.646646 0.750001 0.121263 0.058 Uiso 1 2 calc RS T P
C13 C 0.7022(6) 0.6619(6) 0.0262(6) 0.068(2) Uani 1 1 d . . .
H13A H 0.755159 0.665291 -0.014954 0.102 Uiso 1 1 calc GR . .
H13B H 0.630590 0.656456 -0.015236 0.102 Uiso 1 1 calc GR . .
H13C H 0.716805 0.607202 0.069123 0.102 Uiso 1 1 calc GR . .
C5 C 0.9511(8) 0.750000 0.0629(8) 0.055(2) Uani 1 2 d S T P
H5 H 0.905591 0.750000 -0.000191 0.066 Uiso 1 2 calc RS T P
C6 C 1.0642(9) 0.750000 0.0773(8) 0.064(3) Uani 1 2 d S T P
H6 H 1.096104 0.750000 0.021855 0.077 Uiso 1 2 calc RS T P
C11 C 0.9172(8) 0.8372(7) 0.4606(6) 0.086(3) Uani 1 1 d . . .
H11A H 0.943627 0.892212 0.431328 0.128 Uiso 1 1 calc GR . .
H11B H 0.946613 0.836760 0.531163 0.128 Uiso 1 1 calc GR . .
H11C H 0.839055 0.839519 0.448754 0.128 Uiso 1 1 calc GR . .
C23 C 0.3960(6) 0.6673(6) 0.0386(5) 0.063(2) Uani 1 1 d . . .
H23 H 0.389774 0.610572 0.002553 0.075 Uiso 1 1 calc R . .
C7 C 1.1279(8) 0.750000 0.1679(9) 0.063(3) Uani 1 2 d S T P
H7 H 1.203066 0.750000 0.173601 0.076 Uiso 1 2 calc RS T P
C16 C 0.3271(6) 0.5721(4) 0.4903(5) 0.0513(16) Uani 1 1 d . . .
H16 H 0.377957 0.585233 0.446715 0.062 Uiso 1 1 calc R . .
C25 C 0.4215(7) 0.5724(5) 0.1938(5) 0.0598(19) Uani 1 1 d . . .
H25 H 0.445159 0.585440 0.265279 0.072 Uiso 1 1 calc R . .
C19 C 0.2331(7) 0.6668(6) 0.5981(6) 0.065(2) Uani 1 1 d . . .
H19 H 0.210234 0.609969 0.622305 0.078 Uiso 1 1 calc R . .
C24 C 0.3878(9) 0.750000 -0.0101(7) 0.067(3) Uani 1 2 d S T P
H24 H 0.376126 0.750000 -0.079388 0.081 Uiso 1 2 calc RS T P
C20 C 0.2017(11) 0.750000 0.6312(10) 0.079(4) Uani 1 2 d S T P
H20 H 0.157435 0.750002 0.677790 0.095 Uiso 1 2 calc RS T P
C18 C 0.3819(8) 0.5066(6) 0.5696(7) 0.081(3) Uani 1 1 d . . .
H18A H 0.444951 0.537301 0.608825 0.122 Uiso 1 1 calc GR . .
H18B H 0.403779 0.449792 0.539930 0.122 Uiso 1 1 calc GR . .
H18C H 0.332486 0.489978 0.611694 0.122 Uiso 1 1 calc GR . .
C17 C 0.2287(8) 0.5265(6) 0.4287(8) 0.080(3) Uani 1 1 d . . .
H17A H 0.172318 0.523243 0.466317 0.120 Uiso 1 1 calc GR . .
H17B H 0.246487 0.463156 0.410670 0.120 Uiso 1 1 calc GR . .
H17C H 0.203605 0.563465 0.369411 0.120 Uiso 1 1 calc GR . .
C27 C 0.5034(9) 0.5068(7) 0.1645(8) 0.086(3) Uani 1 1 d . . .
H27A H 0.485452 0.496816 0.093635 0.129 Uiso 1 1 calc GR . .
H27B H 0.502606 0.446695 0.198000 0.129 Uiso 1 1 calc GR . .
H27C H 0.574648 0.534645 0.183008 0.129 Uiso 1 1 calc GR . .
C26 C 0.3097(9) 0.5242(7) 0.1775(9) 0.099(4) Uani 1 1 d . . .
H26A H 0.262647 0.560606 0.210233 0.148 Uiso 1 1 calc GR . .
H26B H 0.317711 0.460894 0.204819 0.148 Uiso 1 1 calc GR . .
H26C H 0.278629 0.520944 0.107376 0.148 Uiso 1 1 calc GR . .
Cl1 Cl 0.9442(5) 1.0040(4) 0.2769(4) 0.205(3) Uani 1 1 d . . .
Cl0A Cl 0.8408(5) 1.1108(5) 0.1253(5) 0.225(3) Uani 1 1 d . . .
Cl2 Cl 0.9890(10) 0.9988(10) 0.0986(9) 0.376(6) Uani 1 1 d . U .
C0AA C 0.9632(12) 1.0655(12) 0.1797(10) 0.131(5) Uani 1 1 d . . .
H0AA H 1.018465 1.115309 0.198387 0.158 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
C1 Au1 C3 176.3(3) . .
N2 N3 C2 111.9(6) . .
N2 N3 C14 117.7(6) . .
C2 N3 C14 130.5(6) . .
N2 N1 C1 114.7(6) . .
N2 N1 C21 118.0(6) . .
C1 N1 C21 127.3(6) . .
C9 N4 C10 123.8(7) . .
C3 N4 C10 126.5(7) . .
C3 N4 C9 109.7(7) . .
N1 N2 N3 102.6(6) . .
C4 N5 C12 126.6(7) . .
C3 N5 C4 109.7(7) . .
C3 N5 C12 123.7(6) . .
N3 C2 I1 126.1(5) . .
N3 C2 C1 108.1(6) . .
C1 C2 I1 125.9(6) . .
N1 C1 Au1 122.5(5) . .
N1 C1 C2 102.8(6) . .
C2 C1 Au1 134.7(6) . .
N4 C10 H10 107.5 . .
N4 C10 C11 111.1(6) . .
N4 C10 C11 111.1(6) . 4_575
C11 C10 H10 107.5 4_575 .
C11 C10 H10 107.5 . .
C11 C10 C11 112.1(10) 4_575 .
N5 C4 C5 131.4(8) . .
C9 C4 N5 106.4(7) . .
C9 C4 C5 122.2(8) . .
C4 C9 N4 105.9(7) . .
C8 C9 N4 132.6(8) . .
C8 C9 C4 121.5(8) . .
C22 C21 N1 117.1(4) . .
C22 C21 N1 117.1(4) 4_575 .
C22 C21 C22 125.7(7) . 4_575
N4 C3 Au1 129.6(6) . .
N4 C3 N5 108.3(6) . .
N5 C3 Au1 122.1(6) . .
C15 C14 N3 117.7(4) 4_575 .
C15 C14 N3 117.7(4) . .
C15 C14 C15 124.7(7) . 4_575
C9 C8 H8 121.6 . .
C7 C8 C9 116.8(9) . .
C7 C8 H8 121.6 . .
C21 C22 C23 115.0(7) . .
C21 C22 C25 124.0(6) . .
C23 C22 C25 121.0(6) . .
C14 C15 C16 123.5(5) . .
C14 C15 C19 115.8(6) . .
C19 C15 C16 120.7(6) . .
N5 C12 H12 108.2 . .
N5 C12 C13 110.1(5) . 4_575
N5 C12 C13 110.1(5) . .
C13 C12 H12 108.2 . .
C13 C12 H12 108.2 4_575 .
C13 C12 C13 111.9(9) . 4_575
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C4 C5 H5 122.6 . .
C4 C5 C6 114.8(9) . .
C6 C5 H5 122.6 . .
C5 C6 H6 119.1 . .
C7 C6 C5 121.8(10) . .
C7 C6 H6 119.1 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C22 C23 H23 119.2 . .
C24 C23 C22 121.5(7) . .
C24 C23 H23 119.2 . .
C8 C7 H7 118.5 . .
C6 C7 C8 122.9(10) . .
C6 C7 H7 118.5 . .
C15 C16 H16 107.7 . .
C15 C16 C18 112.8(7) . .
C15 C16 C17 110.1(6) . .
C18 C16 H16 107.7 . .
C18 C16 C17 110.6(7) . .
C17 C16 H16 107.7 . .
C22 C25 H25 107.7 . .
C22 C25 C27 112.7(7) . .
C22 C25 C26 110.4(7) . .
C27 C25 H25 107.7 . .
C27 C25 C26 110.5(7) . .
C26 C25 H25 107.7 . .
C15 C19 H19 119.3 . .
C20 C19 C15 121.4(7) . .
C20 C19 H19 119.3 . .
C23 C24 C23 121.2(9) 4_575 .
C23 C24 H24 119.4 . .
C23 C24 H24 119.4 4_575 .
C19 C20 C19 121.0(9) 4_575 .
C19 C20 H20 119.5 4_575 .
C19 C20 H20 119.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Cl1 C0AA Cl0A 106.3(9) . .
Cl1 C0AA H0AA 112.1 . .
Cl0A C0AA H0AA 112.1 . .
Cl2 C0AA Cl1 110.9(12) . .
Cl2 C0AA Cl0A 102.7(10) . .
Cl2 C0AA H0AA 112.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.010(7) .
Au1 C3 2.034(7) .
I1 C2 2.104(7) .
N3 N2 1.337(8) .
N3 C2 1.350(10) .
N3 C14 1.439(9) .
N1 N2 1.337(8) .
N1 C1 1.361(10) .
N1 C21 1.453(9) .
N4 C10 1.488(11) .
N4 C9 1.398(10) .
N4 C3 1.327(10) .
N5 C4 1.388(10) .
N5 C3 1.335(10) .
N5 C12 1.484(11) .
C2 C1 1.367(10) .
C10 H10 1.0000 .
C10 C11 1.505(10) 4_575
C10 C11 1.505(10) .
C4 C9 1.383(12) .
C4 C5 1.399(12) .
C9 C8 1.382(11) .
C21 C22 1.389(7) 4_575
C21 C22 1.389(7) .
C14 C15 1.395(7) .
C14 C15 1.395(7) 4_575
C8 H8 0.9500 .
C8 C7 1.372(14) .
C22 C23 1.409(9) .
C22 C25 1.491(10) .
C15 C16 1.496(9) .
C15 C19 1.399(9) .
C12 H12 1.0000 .
C12 C13 1.521(9) .
C12 C13 1.521(9) 4_575
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C5 H5 0.9500 .
C5 C6 1.421(14) .
C6 H6 0.9500 .
C6 C7 1.356(16) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C23 H23 0.9500 .
C23 C24 1.359(10) .
C7 H7 0.9500 .
C16 H16 1.0000 .
C16 C18 1.509(10) .
C16 C17 1.518(11) .
C25 H25 1.0000 .
C25 C27 1.527(11) .
C25 C26 1.562(12) .
C19 H19 0.9500 .
C19 C20 1.368(9) .
C24 H24 0.9500 .
C20 H20 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
Cl1 C0AA 1.681(15) .
Cl0A C0AA 1.719(17) .
Cl2 C0AA 1.571(17) .
C0AA H0AA 1.0000 .
