# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPI203
_database_code_depnum_ccdc_archive 'CCDC 2090324'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H34 N2 O'
_chemical_formula_sum            'C21 H34 N2 O'
_chemical_formula_weight         330.50
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.1890(4)
_cell_length_b                   12.3978(9)
_cell_length_c                   26.4025(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2025.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.2536
_cell_measurement_theta_max      27.4886
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             728
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.989

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0267
_diffrn_reflns_av_uneti/neti     0.0331
_diffrn_reflns_number            12270
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.086
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             4572
_reflns_number_gt                4348
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+0.5449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4572
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.040

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.7175(3) 0.58174(15) 0.58145(7) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.8053(3) 0.68087(15) 0.59709(7) 0.0205(4) Uani 1 1 d . . . . .
C3 C 0.9469(3) 0.73481(16) 0.56487(7) 0.0236(4) Uani 1 1 d . . . . .
H3 H 1.007888 0.801561 0.575250 0.028 Uiso 1 1 calc R U . . .
C4 C 1.0003(3) 0.69266(17) 0.51794(7) 0.0249(4) Uani 1 1 d . . . . .
H4 H 1.097218 0.730280 0.496351 0.030 Uiso 1 1 calc R U . . .
C5 C 0.9117(3) 0.59547(16) 0.50263(7) 0.0229(4) Uani 1 1 d . . . . .
H5 H 0.948042 0.567187 0.470291 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7700(3) 0.53815(14) 0.53379(7) 0.0190(4) Uani 1 1 d . . . . .
C7A C 0.7412(4) 0.73026(17) 0.64780(7) 0.0285(4) Uani 0.741(9) 1 d . . P A 1
H7A H 0.681761 0.672560 0.670293 0.034 Uiso 0.741(9) 1 calc R U P A 1
C8A C 0.5704(6) 0.8164(3) 0.63979(11) 0.0594(8) Uani 0.741(9) 1 d . . P A 1
H8A1 H 0.530105 0.847754 0.672530 0.089 Uiso 0.741(9) 1 calc R U P A 1
H8A2 H 0.628076 0.873057 0.617709 0.089 Uiso 0.741(9) 1 calc R U P A 1
H8A3 H 0.442662 0.784073 0.623954 0.089 Uiso 0.741(9) 1 calc R U P A 1
C9A C 0.9318(7) 0.7870(5) 0.67497(16) 0.0551(14) Uani 0.741(9) 1 d . . P A 1
H9A1 H 1.047592 0.734757 0.681133 0.083 Uiso 0.741(9) 1 calc R U P A 1
H9A2 H 0.986426 0.845651 0.653623 0.083 Uiso 0.741(9) 1 calc R U P A 1
H9A3 H 0.881760 0.816575 0.707341 0.083 Uiso 0.741(9) 1 calc R U P A 1
C7B C 0.7412(4) 0.73026(17) 0.64780(7) 0.0285(4) Uani 0.259(9) 1 d . . P A 2
H7B H 0.647353 0.670930 0.660995 0.034 Uiso 0.259(9) 1 calc R U P A 2
C8B C 0.5704(6) 0.8164(3) 0.63979(11) 0.0594(8) Uani 0.259(9) 1 d . . P A 2
H8B1 H 0.475143 0.795036 0.611886 0.089 Uiso 0.259(9) 1 calc R U P A 2
H8B2 H 0.485135 0.824812 0.670818 0.089 Uiso 0.259(9) 1 calc R U P A 2
H8B3 H 0.640565 0.885036 0.631489 0.089 Uiso 0.259(9) 1 calc R U P A 2
C9B C 0.922(2) 0.7220(15) 0.6844(5) 0.0551(14) Uani 0.259(9) 1 d . . P A 2
H9B1 H 1.000957 0.654459 0.678606 0.083 Uiso 0.259(9) 1 calc R U P A 2
H9B2 H 1.020720 0.783145 0.679640 0.083 Uiso 0.259(9) 1 calc R U P A 2
H9B3 H 0.865290 0.722921 0.718969 0.083 Uiso 0.259(9) 1 calc R U P A 2
C10 C 0.6769(3) 0.43185(15) 0.51492(7) 0.0235(4) Uani 1 1 d . . . . .
H10 H 0.586704 0.400467 0.542673 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8568(4) 0.35107(18) 0.50248(10) 0.0371(5) Uani 1 1 d . . . . .
H11A H 0.945973 0.379519 0.474872 0.056 Uiso 1 1 calc R U . . .
H11B H 0.792479 0.282317 0.492078 0.056 Uiso 1 1 calc R U . . .
H11C H 0.946870 0.339750 0.532536 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5300(4) 0.45057(19) 0.46890(8) 0.0351(5) Uani 1 1 d . . . . .
H12A H 0.416111 0.502089 0.477861 0.053 Uiso 1 1 calc R U . . .
H12B H 0.464244 0.382045 0.458647 0.053 Uiso 1 1 calc R U . . .
H12C H 0.615718 0.479525 0.440815 0.053 Uiso 1 1 calc R U . . .
N13 N 0.5819(3) 0.52508(13) 0.61623(6) 0.0206(3) Uani 1 1 d . . . . .
C14 C 0.3461(3) 0.51846(18) 0.60953(8) 0.0271(4) Uani 1 1 d . . . . .
H14A H 0.307474 0.496888 0.574584 0.032 Uiso 1 1 calc R U . . .
H14B H 0.274934 0.587820 0.617718 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2870(3) 0.43124(17) 0.64762(8) 0.0264(4) Uani 1 1 d . . . . .
H15A H 0.269037 0.461705 0.682028 0.032 Uiso 1 1 calc R U . . .
H15B H 0.152370 0.393617 0.637704 0.032 Uiso 1 1 calc R U . . .
N16 N 0.4755(2) 0.35792(13) 0.64519(6) 0.0189(3) Uani 1 1 d . . . . .
C17 C 0.6601(3) 0.42903(15) 0.63873(7) 0.0185(4) Uani 1 1 d . . . . .
H17 H 0.771887 0.394512 0.616706 0.022 Uiso 1 1 calc R U . . .
O18 O 0.7453(2) 0.44869(11) 0.68890(5) 0.0246(3) Uani 1 1 d . . . . .
C19 C 0.7295(4) 0.34589(17) 0.71261(7) 0.0264(4) Uani 1 1 d . . . . .
H19A H 0.720574 0.353787 0.749861 0.032 Uiso 1 1 calc R U . . .
H19B H 0.856753 0.300890 0.704256 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5196(3) 0.29411(15) 0.69141(7) 0.0211(4) Uani 1 1 d . . . . .
H20 H 0.400044 0.306914 0.716168 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5334(3) 0.17193(16) 0.68059(7) 0.0249(4) Uani 1 1 d . . . . .
C22 C 0.6900(4) 0.14859(18) 0.63706(8) 0.0323(5) Uani 1 1 d . . . . .
H22A H 0.835126 0.173214 0.646349 0.048 Uiso 1 1 calc R U . . .
H22B H 0.641928 0.186766 0.606568 0.048 Uiso 1 1 calc R U . . .
H22C H 0.693092 0.070847 0.630385 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3089(4) 0.1323(2) 0.66547(11) 0.0406(6) Uani 1 1 d . . . . .
H23A H 0.260411 0.171211 0.635230 0.061 Uiso 1 1 calc R U . . .
H23B H 0.207539 0.145350 0.693307 0.061 Uiso 1 1 calc R U . . .
H23C H 0.314786 0.054841 0.658155 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6073(4) 0.11280(19) 0.72865(9) 0.0379(6) Uani 1 1 d . . . . .
H24A H 0.610527 0.034961 0.722226 0.057 Uiso 1 1 calc R U . . .
H24B H 0.506266 0.128149 0.756311 0.057 Uiso 1 1 calc R U . . .
H24C H 0.752171 0.137530 0.738094 0.057 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.406(3) . ?
C1 C6 1.407(3) . ?
C1 N13 1.429(2) . ?
C2 C3 1.393(3) . ?
C2 C7B 1.525(3) . ?
C2 C7A 1.525(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.522(3) . ?
C7A C8A 1.518(4) . ?
C7A C9A 1.549(5) . ?
C7A H7A 1.0000 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C7B C9B 1.483(13) . ?
C7B C8B 1.518(4) . ?
C7B H7B 1.0000 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10 C11 1.533(3) . ?
C10 C12 1.535(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N13 C17 1.416(2) . ?
N13 C14 1.472(2) . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N16 1.481(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N16 C17 1.453(2) . ?
N16 C20 1.480(2) . ?
C17 O18 1.446(2) . ?
C17 H17 1.0000 . ?
O18 C19 1.423(2) . ?
C19 C20 1.553(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.544(3) . ?
C20 H20 1.0000 . ?
C21 C23 1.527(3) . ?
C21 C22 1.531(3) . ?
C21 C24 1.535(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C2 C1 C6 120.62(17) . . ?
C2 C1 N13 117.90(16) . . ?
C6 C1 N13 121.43(17) . . ?
C3 C2 C1 118.91(18) . . ?
C3 C2 C7B 120.48(18) . . ?
C1 C2 C7B 120.59(17) . . ?
C3 C2 C7A 120.48(18) . . ?
C1 C2 C7A 120.59(17) . . ?
C4 C3 C2 121.04(18) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.70(18) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.30(18) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.43(17) . . ?
C5 C6 C10 119.03(17) . . ?
C1 C6 C10 122.53(17) . . ?
C8A C7A C2 109.97(18) . . ?
C8A C7A C9A 106.0(3) . . ?
C2 C7A C9A 113.0(2) . . ?
C8A C7A H7A 109.3 . . ?
C2 C7A H7A 109.3 . . ?
C9A C7A H7A 109.3 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C9B C7B C8B 131.8(7) . . ?
C9B C7B C2 110.3(6) . . ?
C8B C7B C2 109.97(18) . . ?
C9B C7B H7B 99.3 . . ?
C8B C7B H7B 99.3 . . ?
C2 C7B H7B 99.3 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C6 C10 C11 111.14(17) . . ?
C6 C10 C12 110.64(16) . . ?
C11 C10 C12 111.06(18) . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 N13 C1 118.82(15) . . ?
C17 N13 C14 110.02(16) . . ?
C1 N13 C14 122.19(16) . . ?
N13 C14 C15 101.46(15) . . ?
N13 C14 H14A 111.5 . . ?
C15 C14 H14A 111.5 . . ?
N13 C14 H14B 111.5 . . ?
C15 C14 H14B 111.5 . . ?
H14A C14 H14B 109.3 . . ?
N16 C15 C14 102.60(15) . . ?
N16 C15 H15A 111.2 . . ?
C14 C15 H15A 111.2 . . ?
N16 C15 H15B 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.2 . . ?
C17 N16 C20 106.03(14) . . ?
C17 N16 C15 104.61(14) . . ?
C20 N16 C15 115.96(15) . . ?
N13 C17 O18 111.54(15) . . ?
N13 C17 N16 106.89(14) . . ?
O18 C17 N16 106.34(14) . . ?
N13 C17 H17 110.6 . . ?
O18 C17 H17 110.6 . . ?
N16 C17 H17 110.6 . . ?
C19 O18 C17 103.11(14) . . ?
O18 C19 C20 105.61(15) . . ?
O18 C19 H19A 110.6 . . ?
C20 C19 H19A 110.6 . . ?
O18 C19 H19B 110.6 . . ?
C20 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
N16 C20 C21 112.46(15) . . ?
N16 C20 C19 103.32(14) . . ?
C21 C20 C19 115.21(17) . . ?
N16 C20 H20 108.5 . . ?
C21 C20 H20 108.5 . . ?
C19 C20 H20 108.5 . . ?
C23 C21 C22 108.59(19) . . ?
C23 C21 C24 109.47(19) . . ?
C22 C21 C24 109.99(18) . . ?
C23 C21 C20 108.29(18) . . ?
C22 C21 C20 111.07(16) . . ?
C24 C21 C20 109.39(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_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 C1 C2 C3 -0.7(3) . . . . ?
N13 C1 C2 C3 176.69(16) . . . . ?
C6 C1 C2 C7B 177.49(17) . . . . ?
N13 C1 C2 C7B -5.1(3) . . . . ?
C6 C1 C2 C7A 177.49(17) . . . . ?
N13 C1 C2 C7A -5.1(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C7B C2 C3 C4 -177.66(19) . . . . ?
C7A C2 C3 C4 -177.66(19) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C10 179.79(18) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
N13 C1 C6 C5 -177.00(17) . . . . ?
C2 C1 C6 C10 -179.19(17) . . . . ?
N13 C1 C6 C10 3.5(3) . . . . ?
C3 C2 C7A C8A 78.8(3) . . . . ?
C1 C2 C7A C8A -99.4(2) . . . . ?
C3 C2 C7A C9A -39.4(4) . . . . ?
C1 C2 C7A C9A 142.4(3) . . . . ?
C3 C2 C7B C9B -74.1(8) . . . . ?
C1 C2 C7B C9B 107.8(8) . . . . ?
C3 C2 C7B C8B 78.8(3) . . . . ?
C1 C2 C7B C8B -99.4(2) . . . . ?
C5 C6 C10 C11 58.6(2) . . . . ?
C1 C6 C10 C11 -121.9(2) . . . . ?
C5 C6 C10 C12 -65.3(2) . . . . ?
C1 C6 C10 C12 114.2(2) . . . . ?
C2 C1 N13 C17 -109.2(2) . . . . ?
C6 C1 N13 C17 68.2(2) . . . . ?
C2 C1 N13 C14 106.9(2) . . . . ?
C6 C1 N13 C14 -75.7(2) . . . . ?
C17 N13 C14 C15 20.8(2) . . . . ?
C1 N13 C14 C15 167.49(17) . . . . ?
N13 C14 C15 N16 -34.8(2) . . . . ?
C14 C15 N16 C17 37.13(19) . . . . ?
C14 C15 N16 C20 153.52(16) . . . . ?
C1 N13 C17 O18 98.08(19) . . . . ?
C14 N13 C17 O18 -113.96(18) . . . . ?
C1 N13 C17 N16 -146.07(16) . . . . ?
C14 N13 C17 N16 1.9(2) . . . . ?
C20 N16 C17 N13 -147.82(15) . . . . ?
C15 N16 C17 N13 -24.76(18) . . . . ?
C20 N16 C17 O18 -28.55(18) . . . . ?
C15 N16 C17 O18 94.51(16) . . . . ?
N13 C17 O18 C19 156.50(16) . . . . ?
N16 C17 O18 C19 40.31(18) . . . . ?
C17 O18 C19 C20 -35.31(19) . . . . ?
C17 N16 C20 C21 -118.55(17) . . . . ?
C15 N16 C20 C21 125.86(18) . . . . ?
C17 N16 C20 C19 6.30(18) . . . . ?
C15 N16 C20 C19 -109.28(18) . . . . ?
O18 C19 C20 N16 18.12(19) . . . . ?
O18 C19 C20 C21 141.17(16) . . . . ?
N16 C20 C21 C23 -67.8(2) . . . . ?
C19 C20 C21 C23 174.14(17) . . . . ?
N16 C20 C21 C22 51.3(2) . . . . ?
C19 C20 C21 C22 -66.7(2) . . . . ?
N16 C20 C21 C24 172.93(17) . . . . ?
C19 C20 C21 C24 54.9(2) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPI494_3
_database_code_depnum_ccdc_archive 'CCDC 2090325'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of diffraction experiment: 29 juin 2020                                 #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H28 Au Cl N2 O'
_chemical_formula_sum            'C18 H28 Au Cl N2 O'
_chemical_formula_weight         520.84
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'
_space_group_IT_number           5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   28.311(3)
_cell_length_b                   9.3672(9)
_cell_length_c                   15.1782(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.115(4)
_cell_angle_gamma                90
_cell_volume                     3935.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.2953
_cell_measurement_theta_max      27.5163
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0287471
_diffrn_orient_matrix_UB_21      0.0214785
_diffrn_orient_matrix_UB_31      0.0041675
_diffrn_orient_matrix_UB_12      0.0489914
_diffrn_orient_matrix_UB_22      0.0499220
_diffrn_orient_matrix_UB_32      0.0806492
_diffrn_orient_matrix_UB_13      0.0147841
_diffrn_orient_matrix_UB_23      0.0515025
_diffrn_orient_matrix_UB_33      -0.0408609


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2032
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_T_max  0.766

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        4                                        #
# Total number of frames [*] :      576                                        #
# Total length of scans  [*] :   288.00 (deg.)                                 #
# Rotation speed         [*] :    40.00 sec./deg.                              #
# Total exposition time  [*] :      3 h  12.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Omega    20.0   0.50     34.0     192   0.27   3.16 216.00 315.50 150.00  #
#  2 Omega    20.0   0.50     34.0     192   0.27   3.16   0.00 315.50 150.00  #
#  3 Omega    20.0   0.50     34.0     192   0.27   3.16 288.00 315.50 150.00  #
#  4 Fast      4.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0586
_diffrn_reflns_av_r_equivalents  0.0396
_diffrn_reflns_number            21092
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             8916
_reflns_number_gt                8163
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.973

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique Friedel pairs
measured divided by the number that would be possible theoretically, ignoring
centric projections and systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0057P)²+1.3139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8916
_refine_ls_number_parameters     428
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.013(10)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Au1 Au 0.37190(2) 0.51594(3) 0.72136(2) 0.02109(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38870(9) 0.6897(2) 0.62758(15) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.3560(3) 0.3704(9) 0.8050(6) 0.0253(19) Uani 1 1 d . . . . .
N2 N 0.3712(3) 0.2344(7) 0.8138(5) 0.0266(16) Uani 1 1 d . . . . .
C3 C 0.3457(4) 0.1534(9) 0.8733(7) 0.040(3) Uani 1 1 d . . . . .
H3A H 0.367966 0.089031 0.914039 0.048 Uiso 1 1 calc R U . . .
H3B H 0.318651 0.096919 0.838076 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3983(3) 0.1632(9) 0.7541(6) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.400479 0.234537 0.706027 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4513(3) 0.1286(10) 0.8000(7) 0.033(2) Uani 1 1 d . . . . .
C6 C 0.4559(5) 0.0146(18) 0.8742(9) 0.074(4) Uani 1 1 d . . . . .
H6A H 0.437713 -0.070632 0.849866 0.110 Uiso 1 1 calc R U . . .
H6B H 0.443044 0.052225 0.924572 0.110 Uiso 1 1 calc R U . . .
H6C H 0.490056 -0.010406 0.895313 0.110 Uiso 1 1 calc R U . . .
C7 C 0.4778(4) 0.0760(12) 0.7297(7) 0.046(3) Uani 1 1 d . . . . .
H7A H 0.474217 0.145539 0.680542 0.069 Uiso 1 1 calc R U . . .
H7B H 0.464258 -0.015936 0.705901 0.069 Uiso 1 1 calc R U . . .
H7C H 0.512142 0.064084 0.757081 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4757(4) 0.2632(13) 0.8433(10) 0.067(4) Uani 1 1 d . . . . .
H8A H 0.509795 0.243221 0.868880 0.100 Uiso 1 1 calc R U . . .
H8B H 0.459729 0.294793 0.891315 0.100 Uiso 1 1 calc R U . . .
H8C H 0.473294 0.338437 0.797735 0.100 Uiso 1 1 calc R U . . .
C9 C 0.3698(4) 0.0399(10) 0.7060(7) 0.038(2) Uani 1 1 d . . . . .
H9A H 0.388294 -0.005743 0.665036 0.045 Uiso 1 1 calc R U . . .
H9B H 0.364481 -0.032186 0.750579 0.045 Uiso 1 1 calc R U . . .
O10 O 0.3248(3) 0.0875(10) 0.6558(7) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.329337 0.148012 0.617624 0.107 Uiso 1 1 calc R U . . .
C11 C 0.3277(4) 0.2724(10) 0.9247(7) 0.040(3) Uani 1 1 d . . . . .
H11A H 0.294576 0.252813 0.933436 0.048 Uiso 1 1 calc R U . . .
H11B H 0.349396 0.287565 0.984196 0.048 Uiso 1 1 calc R U . . .
N12 N 0.3284(3) 0.3963(7) 0.8642(5) 0.0276(17) Uani 1 1 d . . . . .
C13 C 0.3099(3) 0.5344(10) 0.8813(5) 0.0242(19) Uani 1 1 d . . . . .
C14 C 0.3394(3) 0.6435(10) 0.9205(6) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.3184(4) 0.7735(10) 0.9341(6) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.338606 0.849606 0.960812 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2689(3) 0.7957(9) 0.9100(6) 0.027(2) Uani 1 1 d . . . . .
C17 C 0.2402(3) 0.6810(9) 0.8728(6) 0.027(2) Uani 1 1 d . . . . .
H17 H 0.206181 0.694220 0.856968 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2586(3) 0.5502(9) 0.8579(6) 0.027(2) Uani 1 1 d . . . . .
C19 C 0.3935(4) 0.6248(13) 0.9479(7) 0.042(3) Uani 1 1 d . . . . .
H19A H 0.400849 0.531669 0.976952 0.064 Uiso 1 1 calc R U . . .
H19B H 0.407181 0.700605 0.990088 0.064 Uiso 1 1 calc R U . . .
H19C H 0.407676 0.629954 0.894287 0.064 Uiso 1 1 calc R U . . .
C20 C 0.2469(4) 0.9375(10) 0.9191(7) 0.039(3) Uani 1 1 d . . . . .
H20A H 0.266402 0.988682 0.970370 0.058 Uiso 1 1 calc R U . . .
H20B H 0.214057 0.924549 0.928970 0.058 Uiso 1 1 calc R U . . .
H20C H 0.245707 0.992871 0.863853 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2256(4) 0.4283(10) 0.8193(7) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.221181 0.364453 0.868096 0.054 Uiso 1 1 calc R U . . .
H21B H 0.239976 0.374966 0.775955 0.054 Uiso 1 1 calc R U . . .
H21C H 0.194154 0.466446 0.788776 0.054 Uiso 1 1 calc R U . . .
Au2 Au 0.60919(2) 0.21180(3) 0.76975(2) 0.02291(8) Uani 1 1 d . . . . .
Cl2 Cl 0.60679(9) 0.0667(2) 0.89025(16) 0.0353(5) Uani 1 1 d . . . . .
C51 C 0.6126(3) 0.3402(9) 0.6671(6) 0.0275(19) Uani 1 1 d . . . . .
N52 N 0.5906(3) 0.4659(7) 0.6485(5) 0.0263(16) Uani 1 1 d . . . . .
C53 C 0.6058(4) 0.5377(9) 0.5730(6) 0.035(2) Uani 1 1 d . . . . .
H53A H 0.627276 0.619632 0.594404 0.042 Uiso 1 1 calc R U . . .
H53B H 0.577572 0.571931 0.528032 0.042 Uiso 1 1 calc R U . . .
C54 C 0.5545(3) 0.5210(11) 0.6958(5) 0.0284(17) Uani 1 1 d . . . . .
H54 H 0.551092 0.446741 0.741404 0.034 Uiso 1 1 calc R U . . .
C55 C 0.5688(4) 0.6595(10) 0.7492(7) 0.036(2) Uani 1 1 d . . . . .
C56 C 0.6199(4) 0.6438(14) 0.8062(8) 0.051(3) Uani 1 1 d . . . . .
H56A H 0.643327 0.649228 0.767173 0.076 Uiso 1 1 calc R U . . .
H56B H 0.622867 0.551369 0.837119 0.076 Uiso 1 1 calc R U . . .
H56C H 0.626118 0.720733 0.850904 0.076 Uiso 1 1 calc R U . . .
C57 C 0.5649(5) 0.7910(11) 0.6893(7) 0.052(3) Uani 1 1 d . . . . .
H57A H 0.571832 0.876620 0.726877 0.078 Uiso 1 1 calc R U . . .
H57B H 0.532162 0.797388 0.652257 0.078 Uiso 1 1 calc R U . . .
H57C H 0.588245 0.783727 0.650030 0.078 Uiso 1 1 calc R U . . .
C58 C 0.5343(4) 0.6783(11) 0.8143(7) 0.041(3) Uani 1 1 d . . . . .
H58A H 0.544010 0.762007 0.852510 0.062 Uiso 1 1 calc R U . . .
H58B H 0.535518 0.593083 0.852132 0.062 Uiso 1 1 calc R U . . .
H58C H 0.501240 0.691818 0.779587 0.062 Uiso 1 1 calc R U . . .
C59 C 0.5055(4) 0.5262(14) 0.6287(7) 0.049(3) Uani 1 1 d . . . . .
H59A H 0.480466 0.560163 0.660401 0.059 Uiso 1 1 calc R U . . .
H59B H 0.507535 0.595629 0.580442 0.059 Uiso 1 1 calc R U . . .
O60 O 0.4914(3) 0.3890(10) 0.5887(6) 0.065(2) Uani 1 1 d . . . . .
H60 H 0.512407 0.360298 0.561062 0.097 Uiso 1 1 calc R U . . .
C61 C 0.6328(4) 0.4216(9) 0.5336(6) 0.036(2) Uani 1 1 d . . . . .
H61A H 0.613043 0.382672 0.477098 0.043 Uiso 1 1 calc R U . . .
H61B H 0.663828 0.457210 0.522077 0.043 Uiso 1 1 calc R U . . .
N62 N 0.6404(3) 0.3148(7) 0.6064(5) 0.0274(16) Uani 1 1 d . . . . .
C63 C 0.6639(3) 0.1821(8) 0.5975(5) 0.0239(19) Uani 1 1 d . . . . .
C64 C 0.6363(4) 0.0649(9) 0.5609(6) 0.026(2) Uani 1 1 d . . . . .
C65 C 0.6604(4) -0.0611(10) 0.5513(6) 0.033(2) Uani 1 1 d . . . . .
H65 H 0.642211 -0.142127 0.526508 0.039 Uiso 1 1 calc R U . . .
C66 C 0.7098(4) -0.0729(10) 0.5765(6) 0.033(2) Uani 1 1 d . . . . .
C67 C 0.7364(4) 0.0456(10) 0.6105(6) 0.034(2) Uani 1 1 d . . . . .
H67 H 0.770632 0.038061 0.626711 0.041 Uiso 1 1 calc R U . . .
C68 C 0.7147(3) 0.1768(9) 0.6220(6) 0.027(2) Uani 1 1 d . . . . .
C69 C 0.5817(4) 0.0721(11) 0.5314(7) 0.040(2) Uani 1 1 d . . . . .
H69A H 0.569936 -0.013053 0.496071 0.060 Uiso 1 1 calc R U . . .
H69B H 0.572648 0.157549 0.494485 0.060 Uiso 1 1 calc R U . . .
H69C H 0.567306 0.076509 0.584700 0.060 Uiso 1 1 calc R U . . .
C70 C 0.7340(5) -0.2162(11) 0.5710(8) 0.049(3) Uani 1 1 d . . . . .
H70A H 0.733765 -0.271053 0.625881 0.074 Uiso 1 1 calc R U . . .
H70B H 0.767409 -0.201232 0.564921 0.074 Uiso 1 1 calc R U . . .
H70C H 0.716361 -0.269065 0.518530 0.074 Uiso 1 1 calc R U . . .
C71 C 0.7437(4) 0.3069(12) 0.6589(7) 0.041(3) Uani 1 1 d . . . . .
H71A H 0.776434 0.277814 0.688380 0.061 Uiso 1 1 calc R U . . .
H71B H 0.728125 0.354646 0.702732 0.061 Uiso 1 1 calc R U . . .
H71C H 0.745304 0.372754 0.609405 0.061 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au1 C1 1.978(8) . ?
Au1 Cl1 2.277(2) . ?
C1 N12 1.330(10) . ?
C1 N2 1.342(11) . ?
N2 C4 1.466(10) . ?
N2 C3 1.478(10) . ?
C3 C11 1.510(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.508(13) . ?
C4 C5 1.549(13) . ?
C4 H4 1.0000 . ?
C5 C7 1.511(12) . ?
C5 C8 1.519(14) . ?
C5 C6 1.537(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O10 1.412(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O10 H10 0.8400 . ?
C11 N12 1.484(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N12 C13 1.439(11) . ?
C13 C14 1.373(13) . ?
C13 C18 1.429(13) . ?
C14 C15 1.388(12) . ?
C14 C19 1.512(14) . ?
C15 C16 1.388(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(13) . ?
C16 C20 1.487(12) . ?
C17 C18 1.369(12) . ?
C17 H17 0.9500 . ?
C18 C21 1.515(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Au2 C51 1.986(9) . ?
Au2 Cl2 2.291(2) . ?
C51 N52 1.335(11) . ?
C51 N62 1.352(10) . ?
N52 C54 1.461(10) . ?
N52 C53 1.468(10) . ?
C53 C61 1.521(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C59 1.540(13) . ?
C54 C55 1.539(13) . ?
C54 H54 1.0000 . ?
C55 C57 1.521(13) . ?
C55 C56 1.527(15) . ?
C55 C58 1.539(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O60 1.442(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O60 H60 0.8400 . ?
C61 N62 1.472(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N62 C63 1.429(10) . ?
C63 C64 1.394(12) . ?
C63 C68 1.410(13) . ?
C64 C65 1.387(12) . ?
C64 C69 1.517(14) . ?
C65 C66 1.375(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(14) . ?
C66 C70 1.517(13) . ?
C67 C68 1.401(12) . ?
C67 H67 0.9500 . ?
C68 C71 1.510(13) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

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
C1 Au1 Cl1 177.8(3) . . ?
N12 C1 N2 109.1(7) . . ?
N12 C1 Au1 123.5(6) . . ?
N2 C1 Au1 127.4(6) . . ?
C1 N2 C4 124.7(7) . . ?
C1 N2 C3 111.1(6) . . ?
C4 N2 C3 122.1(7) . . ?
N2 C3 C11 101.5(7) . . ?
N2 C3 H3A 111.5 . . ?
C11 C3 H3A 111.5 . . ?
N2 C3 H3B 111.5 . . ?
C11 C3 H3B 111.5 . . ?
H3A C3 H3B 109.3 . . ?
N2 C4 C9 110.5(7) . . ?
N2 C4 C5 113.6(8) . . ?
C9 C4 C5 115.3(7) . . ?
N2 C4 H4 105.5 . . ?
C9 C4 H4 105.5 . . ?
C5 C4 H4 105.5 . . ?
C7 C5 C8 109.2(9) . . ?
C7 C5 C6 108.1(9) . . ?
C8 C5 C6 107.4(11) . . ?
C7 C5 C4 109.1(8) . . ?
C8 C5 C4 109.3(8) . . ?
C6 C5 C4 113.7(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O10 C9 C4 110.5(8) . . ?
O10 C9 H9A 109.5 . . ?
C4 C9 H9A 109.5 . . ?
O10 C9 H9B 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 O10 H10 109.5 . . ?
N12 C11 C3 101.9(7) . . ?
N12 C11 H11A 111.4 . . ?
C3 C11 H11A 111.4 . . ?
N12 C11 H11B 111.4 . . ?
C3 C11 H11B 111.4 . . ?
H11A C11 H11B 109.3 . . ?
C1 N12 C13 125.0(7) . . ?
C1 N12 C11 111.2(7) . . ?
C13 N12 C11 122.6(6) . . ?
C14 C13 C18 121.6(8) . . ?
C14 C13 N12 122.4(8) . . ?
C18 C13 N12 116.0(8) . . ?
C13 C14 C15 118.5(8) . . ?
C13 C14 C19 121.4(8) . . ?
C15 C14 C19 120.1(9) . . ?
C16 C15 C14 122.1(9) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 117.6(8) . . ?
C15 C16 C20 122.0(9) . . ?
C17 C16 C20 120.4(9) . . ?
C18 C17 C16 123.1(8) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C17 C18 C13 117.1(8) . . ?
C17 C18 C21 120.8(8) . . ?
C13 C18 C21 122.1(8) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C51 Au2 Cl2 178.6(3) . . ?
N52 C51 N62 108.8(7) . . ?
N52 C51 Au2 127.1(6) . . ?
N62 C51 Au2 124.0(6) . . ?
C51 N52 C54 123.4(7) . . ?
C51 N52 C53 111.7(7) . . ?
C54 N52 C53 124.9(7) . . ?
N52 C53 C61 103.5(6) . . ?
N52 C53 H53A 111.1 . . ?
C61 C53 H53A 111.1 . . ?
N52 C53 H53B 111.1 . . ?
C61 C53 H53B 111.1 . . ?
H53A C53 H53B 109.0 . . ?
N52 C54 C59 108.2(7) . . ?
N52 C54 C55 115.0(7) . . ?
C59 C54 C55 115.0(8) . . ?
N52 C54 H54 106.0 . . ?
C59 C54 H54 106.0 . . ?
C55 C54 H54 106.0 . . ?
C57 C55 C56 111.0(9) . . ?
C57 C55 C54 112.9(8) . . ?
C56 C55 C54 109.3(8) . . ?
C57 C55 C58 108.4(8) . . ?
C56 C55 C58 107.5(9) . . ?
C54 C55 C58 107.6(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O60 C59 C54 112.5(9) . . ?
O60 C59 H59A 109.1 . . ?
C54 C59 H59A 109.1 . . ?
O60 C59 H59B 109.1 . . ?
C54 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C59 O60 H60 109.5 . . ?
N62 C61 C53 101.4(6) . . ?
N62 C61 H61A 111.5 . . ?
C53 C61 H61A 111.5 . . ?
N62 C61 H61B 111.5 . . ?
C53 C61 H61B 111.5 . . ?
H61A C61 H61B 109.3 . . ?
C51 N62 C63 124.5(7) . . ?
C51 N62 C61 112.2(7) . . ?
C63 N62 C61 121.2(6) . . ?
C64 C63 C68 122.2(7) . . ?
C64 C63 N62 119.3(8) . . ?
C68 C63 N62 118.4(7) . . ?
C65 C64 C63 117.7(9) . . ?
C65 C64 C69 120.1(9) . . ?
C63 C64 C69 122.2(8) . . ?
C66 C65 C64 122.3(9) . . ?
C66 C65 H65 118.8 . . ?
C64 C65 H65 118.8 . . ?
C65 C66 C67 118.9(9) . . ?
C65 C66 C70 120.0(10) . . ?
C67 C66 C70 121.1(10) . . ?
C66 C67 C68 122.2(9) . . ?
C66 C67 H67 118.9 . . ?
C68 C67 H67 118.9 . . ?
C67 C68 C63 116.7(8) . . ?
C67 C68 C71 122.4(9) . . ?
C63 C68 C71 121.0(8) . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 C1 N2 C4 173.7(8) . . . . ?
Au1 C1 N2 C4 -7.7(14) . . . . ?
N12 C1 N2 C3 10.1(11) . . . . ?
Au1 C1 N2 C3 -171.3(7) . . . . ?
C1 N2 C3 C11 -20.4(12) . . . . ?
C4 N2 C3 C11 175.5(8) . . . . ?
C1 N2 C4 C9 -117.2(9) . . . . ?
C3 N2 C4 C9 44.7(12) . . . . ?
C1 N2 C4 C5 111.4(10) . . . . ?
C3 N2 C4 C5 -86.7(11) . . . . ?
N2 C4 C5 C7 -171.8(8) . . . . ?
C9 C4 C5 C7 59.2(10) . . . . ?
N2 C4 C5 C8 -52.4(11) . . . . ?
C9 C4 C5 C8 178.5(9) . . . . ?
N2 C4 C5 C6 67.5(11) . . . . ?
C9 C4 C5 C6 -61.6(12) . . . . ?
N2 C4 C9 O10 58.1(10) . . . . ?
C5 C4 C9 O10 -171.4(8) . . . . ?
N2 C3 C11 N12 21.3(11) . . . . ?
N2 C1 N12 C13 173.0(8) . . . . ?
Au1 C1 N12 C13 -5.7(13) . . . . ?
N2 C1 N12 C11 5.4(11) . . . . ?
Au1 C1 N12 C11 -173.3(7) . . . . ?
C3 C11 N12 C1 -17.7(11) . . . . ?
C3 C11 N12 C13 174.4(9) . . . . ?
C1 N12 C13 C14 -67.2(12) . . . . ?
C11 N12 C13 C14 99.1(11) . . . . ?
C1 N12 C13 C18 114.9(10) . . . . ?
C11 N12 C13 C18 -78.8(11) . . . . ?
C18 C13 C14 C15 -2.5(12) . . . . ?
N12 C13 C14 C15 179.7(7) . . . . ?
C18 C13 C14 C19 178.0(8) . . . . ?
N12 C13 C14 C19 0.3(12) . . . . ?
C13 C14 C15 C16 0.4(12) . . . . ?
C19 C14 C15 C16 179.9(8) . . . . ?
C14 C15 C16 C17 1.4(12) . . . . ?
C14 C15 C16 C20 -175.9(8) . . . . ?
C15 C16 C17 C18 -1.1(12) . . . . ?
C20 C16 C17 C18 176.1(8) . . . . ?
C16 C17 C18 C13 -0.8(12) . . . . ?
C16 C17 C18 C21 178.5(8) . . . . ?
C14 C13 C18 C17 2.7(12) . . . . ?
N12 C13 C18 C17 -179.4(7) . . . . ?
C14 C13 C18 C21 -176.6(8) . . . . ?
N12 C13 C18 C21 1.2(11) . . . . ?
N62 C51 N52 C54 174.3(8) . . . . ?
Au2 C51 N52 C54 -8.5(13) . . . . ?
N62 C51 N52 C53 -3.5(11) . . . . ?
Au2 C51 N52 C53 173.7(7) . . . . ?
C51 N52 C53 C61 12.1(11) . . . . ?
C54 N52 C53 C61 -165.6(9) . . . . ?
C51 N52 C54 C59 -113.2(10) . . . . ?
C53 N52 C54 C59 64.3(12) . . . . ?
C51 N52 C54 C55 116.7(10) . . . . ?
C53 N52 C54 C55 -65.8(11) . . . . ?
N52 C54 C55 C57 75.9(11) . . . . ?
C59 C54 C55 C57 -50.7(11) . . . . ?
N52 C54 C55 C56 -48.1(11) . . . . ?
C59 C54 C55 C56 -174.8(8) . . . . ?
N52 C54 C55 C58 -164.5(8) . . . . ?
C59 C54 C55 C58 68.8(10) . . . . ?
N52 C54 C59 O60 56.8(11) . . . . ?
C55 C54 C59 O60 -173.1(8) . . . . ?
N52 C53 C61 N62 -14.8(10) . . . . ?
N52 C51 N62 C63 -170.8(8) . . . . ?
Au2 C51 N62 C63 11.9(13) . . . . ?
N52 C51 N62 C61 -7.4(11) . . . . ?
Au2 C51 N62 C61 175.3(7) . . . . ?
C53 C61 N62 C51 14.3(11) . . . . ?
C53 C61 N62 C63 178.3(8) . . . . ?
C51 N62 C63 C64 71.9(12) . . . . ?
C61 N62 C63 C64 -90.1(10) . . . . ?
C51 N62 C63 C68 -111.3(10) . . . . ?
C61 N62 C63 C68 86.7(11) . . . . ?
C68 C63 C64 C65 1.9(12) . . . . ?
N62 C63 C64 C65 178.5(7) . . . . ?
C68 C63 C64 C69 -177.8(8) . . . . ?
N62 C63 C64 C69 -1.1(12) . . . . ?
C63 C64 C65 C66 0.0(13) . . . . ?
C69 C64 C65 C66 179.6(8) . . . . ?
C64 C65 C66 C67 -1.5(13) . . . . ?
C64 C65 C66 C70 175.5(9) . . . . ?
C65 C66 C67 C68 1.3(13) . . . . ?
C70 C66 C67 C68 -175.6(8) . . . . ?
C66 C67 C68 C63 0.4(12) . . . . ?
C66 C67 C68 C71 -179.8(8) . . . . ?
C64 C63 C68 C67 -2.0(12) . . . . ?
N62 C63 C68 C67 -178.7(7) . . . . ?
C64 C63 C68 C71 178.1(8) . . . . ?
N62 C63 C68 C71 1.4(11) . . . . ?

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
#
# Hydrogen bonding scheme
# -----------------------
#
# D       H       A       D-H         H...A       D...A      D-H...A   symm publ
# ------------------------------------------------------------------------------
O60 H60 O60 0.84 2.27 2.834(17) 124.9 2_656 yes
O60 H60 O60 0.84 2.27 2.834(17) 124.9 2_656 yes

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPI280
_database_code_depnum_ccdc_archive 'CCDC 2090326'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H34 Au Cl N2 O'
_chemical_formula_sum            'C21 H34 Au Cl N2 O'
_chemical_formula_weight         562.92
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.7764(12)
_cell_length_b                   14.6129(18)
_cell_length_c                   16.587(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2369.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    6963
_cell_measurement_theta_min      2.4182
_cell_measurement_theta_max      27.4800
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       board
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1112
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_T_max  0.827

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0789
_diffrn_reflns_av_uneti/neti     0.0937
_diffrn_reflns_number            13335
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.418
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_reflns_number_total             5320
_reflns_number_gt                4340
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.969

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+39.6003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5320
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.499
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details 
;
Flack x determined using 1590 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(19)

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
O O 0.0106 0.0060 '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_
_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
Au1 Au 0.02796(6) 0.78205(5) 0.30373(4) 0.02351(17) Uani 1 1 d . . . . .
Cl1 Cl -0.1985(4) 0.7994(3) 0.2741(3) 0.0336(11) Uani 1 1 d . . . . .
C1 C 0.2282(16) 0.7718(13) 0.3278(9) 0.025(4) Uani 1 1 d . . . . .
N2 N 0.3183(12) 0.8267(11) 0.2946(10) 0.030(3) Uani 1 1 d . . . . .
C3 C 0.4598(17) 0.8027(13) 0.3180(11) 0.035(4) Uani 1 1 d . . . . .
H3A H 0.509653 0.856539 0.339141 0.042 Uiso 1 1 calc R U . . .
H3B H 0.511243 0.776531 0.272029 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2900(18) 0.8938(14) 0.2333(11) 0.028(4) Uani 1 1 d . . . . .
C5 C 0.2874(18) 0.8679(14) 0.1517(12) 0.031(4) Uani 1 1 d . . . . .
C6 C 0.2655(19) 0.9364(14) 0.0934(12) 0.036(4) Uani 1 1 d . . . . .
H6 H 0.262714 0.920889 0.037832 0.043 Uiso 1 1 calc R U . . .
C7 C 0.248(2) 1.0248(15) 0.1168(13) 0.036(5) Uani 1 1 d . . . . .
H7 H 0.236312 1.070135 0.076345 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2471(19) 1.0516(13) 0.1955(15) 0.037(4) Uani 1 1 d . . . . .
H8 H 0.232690 1.113894 0.209393 0.044 Uiso 1 1 calc R U . . .
C9 C 0.268(2) 0.9846(14) 0.2562(12) 0.032(4) Uani 1 1 d . . . . .
C10 C 0.305(2) 0.7677(18) 0.1265(14) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.333308 0.731029 0.174679 0.059 Uiso 1 1 calc R U . . .
C11 C 0.173(2) 0.7311(18) 0.0949(13) 0.049(3) Uani 1 1 d . . . . .
H11A H 0.135173 0.774220 0.055669 0.074 Uiso 1 1 calc R U . . .
H11B H 0.108990 0.723106 0.139588 0.074 Uiso 1 1 calc R U . . .
H11C H 0.189504 0.671975 0.068684 0.074 Uiso 1 1 calc R U . . .
C12 C 0.416(2) 0.7592(16) 0.0617(13) 0.049(3) Uani 1 1 d . . . . .
H12A H 0.396060 0.801304 0.017305 0.074 Uiso 1 1 calc R U . . .
H12B H 0.418302 0.696261 0.041239 0.074 Uiso 1 1 calc R U . . .
H12C H 0.505470 0.774478 0.085064 0.074 Uiso 1 1 calc R U . . .
C13 C 0.262(2) 1.0141(16) 0.3446(12) 0.038(5) Uani 1 1 d . . . . .
H13 H 0.284060 0.959359 0.378358 0.046 Uiso 1 1 calc R U . . .
C14 C 0.116(2) 1.0443(18) 0.3655(13) 0.050(6) Uani 1 1 d . . . . .
H14A H 0.052711 0.993536 0.355755 0.075 Uiso 1 1 calc R U . . .
H14B H 0.090399 1.096571 0.331763 0.075 Uiso 1 1 calc R U . . .
H14C H 0.111904 1.062055 0.422444 0.075 Uiso 1 1 calc R U . . .
C15 C 0.367(3) 1.085(2) 0.3619(16) 0.069(9) Uani 1 1 d . . . . .
H15A H 0.343239 1.142005 0.333567 0.103 Uiso 1 1 calc R U . . .
H15B H 0.456842 1.063942 0.343348 0.103 Uiso 1 1 calc R U . . .
H15C H 0.370577 1.096948 0.420014 0.103 Uiso 1 1 calc R U . . .
C21 C 0.4364(17) 0.7325(17) 0.3828(13) 0.043(5) Uani 1 1 d . . . . .
H21A H 0.494671 0.677953 0.374010 0.052 Uiso 1 1 calc R U . . .
H21B H 0.456433 0.758184 0.436704 0.052 Uiso 1 1 calc R U . . .
N22 N 0.2888(12) 0.7085(12) 0.3753(8) 0.025(3) Uani 1 1 d . . . . .
C23 C 0.2183(18) 0.6394(14) 0.4215(13) 0.038(5) Uani 1 1 d . . . . .
H23 H 0.119511 0.657259 0.421643 0.045 Uiso 1 1 calc R U . . .
C24 C 0.267(2) 0.6463(18) 0.5096(14) 0.050(6) Uani 1 1 d . . . . .
H24A H 0.217044 0.601769 0.543499 0.060 Uiso 1 1 calc R U . . .
H24B H 0.366090 0.632092 0.512901 0.060 Uiso 1 1 calc R U . . .
O25 O 0.2428(17) 0.7367(11) 0.5378(8) 0.051(4) Uani 1 1 d . . . . .
H25 H 0.267867 0.741022 0.586038 0.077 Uiso 1 1 calc R U . . .
C26 C 0.225(2) 0.5430(17) 0.3818(16) 0.050(6) Uani 1 1 d . . . . .
C27 C 0.369(3) 0.503(2) 0.384(2) 0.078(10) Uani 1 1 d . . . . .
H27A H 0.427243 0.537054 0.346170 0.118 Uiso 1 1 calc R U . . .
H27B H 0.365097 0.438600 0.367232 0.118 Uiso 1 1 calc R U . . .
H27C H 0.405688 0.507609 0.438224 0.118 Uiso 1 1 calc R U . . .
C28 C 0.132(3) 0.478(2) 0.430(2) 0.079(10) Uani 1 1 d . . . . .
H28A H 0.120847 0.420154 0.400081 0.119 Uiso 1 1 calc R U . . .
H28B H 0.041935 0.506242 0.437406 0.119 Uiso 1 1 calc R U . . .
H28C H 0.172777 0.465019 0.482599 0.119 Uiso 1 1 calc R U . . .
C29 C 0.172(4) 0.5476(17) 0.298(2) 0.091(12) Uani 1 1 d . . . . .
H29A H 0.157579 0.485519 0.277859 0.136 Uiso 1 1 calc R U . . .
H29B H 0.237694 0.579725 0.264043 0.136 Uiso 1 1 calc R U . . .
H29C H 0.084686 0.580787 0.298318 0.136 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au1 C1 2.003(17) . ?
Au1 Cl1 2.282(4) . ?
C1 N2 1.31(2) . ?
C1 N22 1.35(2) . ?
N2 C4 1.44(2) . ?
N2 C3 1.48(2) . ?
C3 C21 1.50(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.40(3) . ?
C4 C5 1.40(3) . ?
C5 C6 1.41(3) . ?
C5 C10 1.53(3) . ?
C6 C7 1.36(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.36(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.42(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.53(2) . ?
C10 C11 1.49(3) . ?
C10 C12 1.53(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.49(3) . ?
C13 C14 1.53(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 N22 1.49(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
N22 C23 1.44(2) . ?
C23 C24 1.54(3) . ?
C23 C26 1.56(3) . ?
C23 H23 1.0000 . ?
C24 O25 1.42(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O25 H25 0.8400 . ?
C26 C29 1.48(4) . ?
C26 C27 1.52(3) . ?
C26 C28 1.55(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C1 Au1 Cl1 177.7(6) . . ?
N2 C1 N22 111.6(15) . . ?
N2 C1 Au1 121.8(13) . . ?
N22 C1 Au1 126.5(13) . . ?
C1 N2 C4 125.7(14) . . ?
C1 N2 C3 111.9(15) . . ?
C4 N2 C3 121.8(14) . . ?
N2 C3 C21 101.9(13) . . ?
N2 C3 H3A 111.4 . . ?
C21 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C21 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C9 C4 C5 121.1(18) . . ?
C9 C4 N2 118.9(17) . . ?
C5 C4 N2 120.0(18) . . ?
C4 C5 C6 118.2(19) . . ?
C4 C5 C10 121.2(18) . . ?
C6 C5 C10 120.6(18) . . ?
C7 C6 C5 119.9(19) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 123(2) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C7 C8 C9 118.7(19) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C4 C9 C8 118.9(18) . . ?
C4 C9 C13 122.4(19) . . ?
C8 C9 C13 118.7(18) . . ?
C11 C10 C12 109.7(18) . . ?
C11 C10 C5 109.8(19) . . ?
C12 C10 C5 110.5(19) . . ?
C11 C10 H10 108.9 . . ?
C12 C10 H10 108.9 . . ?
C5 C10 H10 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C9 111(2) . . ?
C15 C13 C14 113(2) . . ?
C9 C13 C14 109.5(17) . . ?
C15 C13 H13 107.6 . . ?
C9 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N22 C21 C3 104.4(14) . . ?
N22 C21 H21A 110.9 . . ?
C3 C21 H21A 110.9 . . ?
N22 C21 H21B 110.9 . . ?
C3 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C1 N22 C23 125.4(13) . . ?
C1 N22 C21 108.2(15) . . ?
C23 N22 C21 125.6(15) . . ?
N22 C23 C24 108.1(17) . . ?
N22 C23 C26 112.8(18) . . ?
C24 C23 C26 116.5(18) . . ?
N22 C23 H23 106.3 . . ?
C24 C23 H23 106.3 . . ?
C26 C23 H23 106.3 . . ?
O25 C24 C23 108.6(17) . . ?
O25 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
O25 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
C24 O25 H25 109.5 . . ?
C29 C26 C27 111(3) . . ?
C29 C26 C28 107(2) . . ?
C27 C26 C28 107(2) . . ?
C29 C26 C23 110(2) . . ?
C27 C26 C23 112(2) . . ?
C28 C26 C23 108(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N22 C1 N2 C4 171.7(16) . . . . ?
Au1 C1 N2 C4 -6(3) . . . . ?
N22 C1 N2 C3 1(2) . . . . ?
Au1 C1 N2 C3 -176.8(12) . . . . ?
C1 N2 C3 C21 -9(2) . . . . ?
C4 N2 C3 C21 179.5(17) . . . . ?
C1 N2 C4 C9 96(2) . . . . ?
C3 N2 C4 C9 -93(2) . . . . ?
C1 N2 C4 C5 -85(2) . . . . ?
C3 N2 C4 C5 85(2) . . . . ?
C9 C4 C5 C6 2(3) . . . . ?
N2 C4 C5 C6 -177.2(15) . . . . ?
C9 C4 C5 C10 -177.4(17) . . . . ?
N2 C4 C5 C10 4(3) . . . . ?
C4 C5 C6 C7 0(3) . . . . ?
C10 C5 C6 C7 179.3(18) . . . . ?
C5 C6 C7 C8 -2(3) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C5 C4 C9 C8 -2(3) . . . . ?
N2 C4 C9 C8 176.8(16) . . . . ?
C5 C4 C9 C13 176.5(19) . . . . ?
N2 C4 C9 C13 -5(3) . . . . ?
C7 C8 C9 C4 1(3) . . . . ?
C7 C8 C9 C13 -178.0(19) . . . . ?
C4 C5 C10 C11 110(2) . . . . ?
C6 C5 C10 C11 -69(2) . . . . ?
C4 C5 C10 C12 -129(2) . . . . ?
C6 C5 C10 C12 52(3) . . . . ?
C4 C9 C13 C15 122(2) . . . . ?
C8 C9 C13 C15 -59(3) . . . . ?
C4 C9 C13 C14 -112(2) . . . . ?
C8 C9 C13 C14 66(3) . . . . ?
N2 C3 C21 N22 13(2) . . . . ?
N2 C1 N22 C23 178.7(17) . . . . ?
Au1 C1 N22 C23 -4(3) . . . . ?
N2 C1 N22 C21 8(2) . . . . ?
Au1 C1 N22 C21 -174.3(13) . . . . ?
C3 C21 N22 C1 -14(2) . . . . ?
C3 C21 N22 C23 176.1(18) . . . . ?
C1 N22 C23 C24 -126.8(18) . . . . ?
C21 N22 C23 C24 42(2) . . . . ?
C1 N22 C23 C26 103(2) . . . . ?
C21 N22 C23 C26 -88(2) . . . . ?
N22 C23 C24 O25 57(2) . . . . ?
C26 C23 C24 O25 -175.2(18) . . . . ?
N22 C23 C26 C29 -56(3) . . . . ?
C24 C23 C26 C29 179(2) . . . . ?
N22 C23 C26 C27 69(3) . . . . ?
C24 C23 C26 C27 -57(3) . . . . ?
N22 C23 C26 C28 -172.7(18) . . . . ?
C24 C23 C26 C28 62(2) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 3 (DPI280)                                    #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

