#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:49:12 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703630.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_7703630
loop_
_publ_author_name
'Maliszewska, Hanna K.'
'Hughes, David L.'
'Muñoz, María Paz'
_publ_section_title
;
 Allene-derived gold and platinum complexes: synthesis and first
 applications in catalysis.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4034
_journal_page_last               4038
_journal_paper_doi               10.1039/d0dt00665c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C27 H22 Au Cl N2'
_chemical_formula_structural     '[Cl Au C8H3N-Ph-1,-C5NH3-Me-1,-Ph-3,-Me-7)]'
_chemical_formula_sum            'C27 H22 Au Cl N2'
_chemical_formula_weight         606.88
_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_method           SHELXL-2018/3
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.984(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6080(2)
_cell_length_b                   12.09080(10)
_cell_length_c                   14.8143(2)
_cell_measurement_reflns_used    39966
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      34.0680
_cell_measurement_theta_min      2.2140
_cell_volume                     2275.77(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            82534
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_min         2.237
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0231P)²+4.3228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6115
_reflns_number_total             6634
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00665c3.cif
_cod_data_source_block           hannad3x
_cod_depositor_comments
'Adding full bibliography for 7703630--7703634.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703630
_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.
;
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
Au Au 0.44191(2) 0.51432(2) 0.69744(2) 0.01407(4) Uani 1 1 d . . . . .
Cl Cl 0.58141(6) 0.39991(6) 0.77703(5) 0.02426(15) Uani 1 1 d . . . . .
N1 N 0.20423(18) 0.73519(19) 0.51740(17) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.1840(2) 0.7388(2) 0.6013(2) 0.0160(5) Uani 1 1 d . . . . .
C3 C 0.0999(2) 0.8002(2) 0.6057(2) 0.0185(5) Uani 1 1 d . . . . .
H3 H 0.085906 0.803978 0.662657 0.022 Uiso 1 1 calc R U . . .
C4 C 0.0374(2) 0.8558(3) 0.5240(2) 0.0219(6) Uani 1 1 d . . . . .
H4 H -0.020028 0.896590 0.525092 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0604(2) 0.8506(3) 0.4401(2) 0.0212(6) Uani 1 1 d . . . . .
H5 H 0.017681 0.888186 0.385306 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1457(2) 0.7906(2) 0.4362(2) 0.0194(6) Uani 1 1 d . . . . .
C7 C 0.1745(3) 0.7906(3) 0.3481(2) 0.0244(6) Uani 1 1 d . . . . .
H7A H 0.232976 0.839518 0.357736 0.037 Uiso 1 1 calc R U . . .
H7B H 0.115507 0.815136 0.293558 0.037 Uiso 1 1 calc R U . . .
H7C H 0.193706 0.717043 0.336331 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2588(2) 0.6685(2) 0.67349(19) 0.0146(5) Uani 1 1 d . . . . .
C9 C 0.3233(2) 0.6171(2) 0.63450(19) 0.0152(5) Uani 1 1 d . . . . .
C10 C 0.2964(2) 0.6587(2) 0.53070(19) 0.0165(5) Uani 1 1 d . . . . .
C11 C 0.2627(2) 0.6664(2) 0.77432(19) 0.0160(5) Uani 1 1 d . . . . .
C12 C 0.2702(3) 0.7656(3) 0.8244(2) 0.0239(6) Uani 1 1 d . . . . .
H12 H 0.272171 0.832030 0.793446 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2747(3) 0.7672(3) 0.9195(2) 0.0270(7) Uani 1 1 d . . . . .
H13 H 0.279467 0.834200 0.951684 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2722(2) 0.6688(3) 0.9662(2) 0.0234(6) Uani 1 1 d . . . . .
H14 H 0.275840 0.669266 1.030106 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2641(2) 0.5694(3) 0.9173(2) 0.0229(6) Uani 1 1 d . . . . .
H15 H 0.261030 0.503253 0.948230 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2606(2) 0.5682(2) 0.8226(2) 0.0195(6) Uani 1 1 d . . . . .
H16 H 0.256908 0.501036 0.790976 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3886(2) 0.7282(2) 0.5244(2) 0.0186(5) Uani 1 1 d . . . . .
C22 C 0.4263(3) 0.7212(3) 0.4490(2) 0.0247(6) Uani 1 1 d . . . . .
H22 H 0.396959 0.670603 0.399263 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5078(3) 0.7894(3) 0.4477(3) 0.0302(7) Uani 1 1 d . . . . .
H23 H 0.533431 0.783436 0.397550 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5513(3) 0.8661(3) 0.5200(3) 0.0327(8) Uani 1 1 d . . . . .
H24 H 0.605205 0.912179 0.517955 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5141(3) 0.8742(3) 0.5966(3) 0.0310(7) Uani 1 1 d . . . . .
H25 H 0.543279 0.925217 0.645932 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4330(3) 0.8052(3) 0.5977(2) 0.0235(6) Uani 1 1 d . . . . .
H26 H 0.407938 0.810408 0.648247 0.028 Uiso 1 1 calc R U . . .
C31 C 0.2606(2) 0.5601(2) 0.46198(19) 0.0188(5) Uani 1 1 d . . . . .
N32 N 0.1570(2) 0.5451(2) 0.4205(2) 0.0268(6) Uani 1 1 d . . . . .
C33 C 0.1218(3) 0.4571(3) 0.3607(3) 0.0326(7) Uani 1 1 d . . . . .
C34 C 0.1891(3) 0.3836(3) 0.3414(2) 0.0333(8) Uani 1 1 d . . . . .
H34 H 0.162754 0.325118 0.298799 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2961(3) 0.3982(3) 0.3861(2) 0.0275(7) Uani 1 1 d . . . . .
H35 H 0.342810 0.348831 0.374657 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3337(3) 0.4872(3) 0.4483(2) 0.0233(6) Uani 1 1 d . . . . .
H36 H 0.405589 0.497882 0.480058 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0058(3) 0.4465(4) 0.3174(4) 0.0519(11) Uani 1 1 d . . . . .
H37A H -0.022163 0.435071 0.367721 0.078 Uiso 1 1 calc R U . . .
H37B H -0.012148 0.384657 0.273899 0.078 Uiso 1 1 calc R U . . .
H37C H -0.023498 0.512859 0.282628 0.078 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Au Cl 177.29(8) . . ?
C6 N1 C2 123.0(2) . . ?
C6 N1 C10 127.8(2) . . ?
C2 N1 C10 109.2(2) . . ?
N1 C2 C3 119.9(2) . . ?
N1 C2 C8 109.5(2) . . ?
C3 C2 C8 130.6(3) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C5 117.1(3) . . ?
N1 C6 C7 121.3(3) . . ?
C5 C6 C7 121.5(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C2 110.0(2) . . ?
C9 C8 C11 128.9(2) . . ?
C2 C8 C11 121.0(2) . . ?
C8 C9 C10 108.5(2) . . ?
C8 C9 Au 128.7(2) . . ?
C10 C9 Au 122.57(19) . . ?
N1 C10 C31 109.8(2) . . ?
N1 C10 C9 102.7(2) . . ?
C31 C10 C9 108.5(2) . . ?
N1 C10 C21 108.3(2) . . ?
C31 C10 C21 117.2(2) . . ?
C9 C10 C21 109.5(2) . . ?
C16 C11 C12 118.1(3) . . ?
C16 C11 C8 122.3(3) . . ?
C12 C11 C8 119.6(3) . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 C10 124.0(3) . . ?
C26 C21 C10 116.9(3) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
N32 C31 C36 122.6(3) . . ?
N32 C31 C10 116.4(3) . . ?
C36 C31 C10 120.9(3) . . ?
C31 N32 C33 118.4(3) . . ?
N32 C33 C34 122.3(3) . . ?
N32 C33 C37 115.0(4) . . ?
C34 C33 C37 122.6(4) . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 118.2(3) . . ?
C35 C36 H36 120.9 . . ?
C31 C36 H36 120.9 . . ?
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 . . ?
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
Au C9 1.986(3) . ?
Au Cl 2.3031(7) . ?
N1 C6 1.358(3) . ?
N1 C2 1.367(4) . ?
N1 C10 1.514(4) . ?
C2 C3 1.385(4) . ?
C2 C8 1.457(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.491(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.360(4) . ?
C8 C11 1.476(4) . ?
C9 C10 1.532(4) . ?
C10 C31 1.530(4) . ?
C10 C21 1.541(4) . ?
C11 C16 1.391(4) . ?
C11 C12 1.395(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.389(4) . ?
C21 C26 1.393(4) . ?
C22 C23 1.388(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 N32 1.333(4) . ?
C31 C36 1.397(4) . ?
N32 C33 1.358(5) . ?
C33 C34 1.378(6) . ?
C33 C37 1.481(6) . ?
C34 C35 1.378(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 Cl 0.93 2.96 3.692(3) 136.2 2_556 yes
C7 H7C N32 0.96 2.56 3.194(4) 123.4 . yes
C34 H34 Cl 0.93 2.91 3.716(4) 145.6 4_565 yes
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
C6 N1 C2 C3 0.7(4) . . . . ?
C10 N1 C2 C3 -177.4(3) . . . . ?
C6 N1 C2 C8 178.5(3) . . . . ?
C10 N1 C2 C8 0.4(3) . . . . ?
N1 C2 C3 C4 0.7(4) . . . . ?
C8 C2 C3 C4 -176.6(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C2 N1 C6 C5 -1.7(4) . . . . ?
C10 N1 C6 C5 176.0(3) . . . . ?
C2 N1 C6 C7 175.9(3) . . . . ?
C10 N1 C6 C7 -6.4(4) . . . . ?
C4 C5 C6 N1 1.5(4) . . . . ?
C4 C5 C6 C7 -176.2(3) . . . . ?
N1 C2 C8 C9 -2.4(3) . . . . ?
C3 C2 C8 C9 175.1(3) . . . . ?
N1 C2 C8 C11 173.2(2) . . . . ?
C3 C2 C8 C11 -9.3(5) . . . . ?
C2 C8 C9 C10 3.3(3) . . . . ?
C11 C8 C9 C10 -171.8(3) . . . . ?
C2 C8 C9 Au 178.6(2) . . . . ?
C11 C8 C9 Au 3.5(5) . . . . ?
C6 N1 C10 C31 -61.2(4) . . . . ?
C2 N1 C10 C31 116.7(2) . . . . ?
C6 N1 C10 C9 -176.5(3) . . . . ?
C2 N1 C10 C9 1.5(3) . . . . ?
C6 N1 C10 C21 67.8(4) . . . . ?
C2 N1 C10 C21 -114.3(2) . . . . ?
C8 C9 C10 N1 -2.9(3) . . . . ?
Au C9 C10 N1 -178.60(18) . . . . ?
C8 C9 C10 C31 -119.1(3) . . . . ?
Au C9 C10 C31 65.3(3) . . . . ?
C8 C9 C10 C21 111.9(3) . . . . ?
Au C9 C10 C21 -63.7(3) . . . . ?
C9 C8 C11 C16 -55.6(4) . . . . ?
C2 C8 C11 C16 129.7(3) . . . . ?
C9 C8 C11 C12 123.4(3) . . . . ?
C2 C8 C11 C12 -51.3(4) . . . . ?
C16 C11 C12 C13 -0.5(5) . . . . ?
C8 C11 C12 C13 -179.5(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C16 1.2(5) . . . . ?
C14 C15 C16 C11 -1.5(5) . . . . ?
C12 C11 C16 C15 1.1(4) . . . . ?
C8 C11 C16 C15 -179.8(3) . . . . ?
N1 C10 C21 C22 -111.3(3) . . . . ?
C31 C10 C21 C22 13.5(4) . . . . ?
C9 C10 C21 C22 137.5(3) . . . . ?
N1 C10 C21 C26 66.3(3) . . . . ?
C31 C10 C21 C26 -169.0(3) . . . . ?
C9 C10 C21 C26 -44.9(3) . . . . ?
C26 C21 C22 C23 0.6(5) . . . . ?
C10 C21 C22 C23 178.1(3) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C21 0.1(5) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
C10 C21 C26 C25 -177.8(3) . . . . ?
N1 C10 C31 N32 -14.0(3) . . . . ?
C9 C10 C31 N32 97.5(3) . . . . ?
C21 C10 C31 N32 -138.0(3) . . . . ?
N1 C10 C31 C36 169.2(3) . . . . ?
C9 C10 C31 C36 -79.3(3) . . . . ?
C21 C10 C31 C36 45.2(4) . . . . ?
C36 C31 N32 C33 -1.8(5) . . . . ?
C10 C31 N32 C33 -178.5(3) . . . . ?
C31 N32 C33 C34 -0.3(5) . . . . ?
C31 N32 C33 C37 -179.9(3) . . . . ?
N32 C33 C34 C35 1.7(5) . . . . ?
C37 C33 C34 C35 -178.8(4) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 C31 -1.0(5) . . . . ?
N32 C31 C36 C35 2.5(4) . . . . ?
C10 C31 C36 C35 179.0(3) . . . . ?
