# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1956358'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2019-09-27 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 B N O3'
_chemical_formula_weight         337.21

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2696(7)
_cell_length_b                   18.4321(13)
_cell_length_c                   9.8213(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.243(3)
_cell_angle_gamma                90
_cell_volume                     1844.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6718
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      26.83

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5069
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40581
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.494
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4558
_reflns_number_gt                3163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+0.3851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4558
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.40746(10) 0.71015(7) 0.05155(10) 0.0326(3) Uani 1 1 d . . . . .
O2 O -0.16815(11) 0.52436(7) 0.21543(12) 0.0353(3) Uani 1 1 d . . . . .
O3 O -0.17789(11) 0.60124(6) 0.39632(11) 0.0313(3) Uani 1 1 d . . . . .
N1 N 0.45485(12) 0.75193(7) 0.26996(13) 0.0228(3) Uani 1 1 d . . . . .
H1 H 0.4263(17) 0.7561(9) 0.3531(19) 0.033(5) Uiso 1 1 d . . . . .
B1 B -0.11349(17) 0.58187(10) 0.28924(18) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.97131(16) 0.87029(11) 0.2630(2) 0.0425(5) Uani 1 1 d . . . . .
H1A H 1.034476 0.840320 0.321336 0.064 Uiso 1 1 calc R U . . .
H1B H 0.973904 0.920035 0.298458 0.064 Uiso 1 1 calc R U . . .
H1C H 0.994020 0.870416 0.169035 0.064 Uiso 1 1 calc R U . . .
C2 C 0.83492(15) 0.83960(9) 0.26328(17) 0.0300(4) Uani 1 1 d . . . . .
C3 C 0.79056(15) 0.78376(9) 0.17563(17) 0.0313(4) Uani 1 1 d . . . . .
H3 H 0.847183 0.764879 0.114886 0.038 Uiso 1 1 calc R U . . .
C4 C 0.66603(15) 0.75442(9) 0.17353(17) 0.0288(4) Uani 1 1 d . . . . .
H4 H 0.638421 0.715774 0.112665 0.035 Uiso 1 1 calc R U . . .
C5 C 0.58173(14) 0.78197(8) 0.26119(14) 0.0216(3) Uani 1 1 d . . . . .
C6 C 0.62360(15) 0.83845(9) 0.34922(15) 0.0274(3) Uani 1 1 d . . . . .
H6 H 0.566308 0.857993 0.408602 0.033 Uiso 1 1 calc R U . . .
C7 C 0.74964(16) 0.86652(9) 0.35057(17) 0.0317(4) Uani 1 1 d . . . . .
H7 H 0.777939 0.904739 0.412180 0.038 Uiso 1 1 calc R U . . .
C8 C 0.37774(14) 0.71737(8) 0.16917(15) 0.0229(3) Uani 1 1 d . . . . .
C9 C 0.25176(14) 0.68551(8) 0.20522(14) 0.0228(3) Uani 1 1 d . . . . .
C10 C 0.19468(16) 0.63060(10) 0.12045(16) 0.0333(4) Uani 1 1 d . . . . .
H10 H 0.235604 0.615152 0.043908 0.040 Uiso 1 1 calc R U . . .
C11 C 0.07872(16) 0.59835(10) 0.14686(17) 0.0347(4) Uani 1 1 d . . . . .
H11 H 0.041814 0.560516 0.088627 0.042 Uiso 1 1 calc R U . . .
C12 C 0.01511(14) 0.62023(8) 0.25698(16) 0.0255(3) Uani 1 1 d . . . . .
C13 C 0.07225(15) 0.67577(9) 0.34031(16) 0.0283(4) Uani 1 1 d . . . . .
H13 H 0.030022 0.692073 0.415371 0.034 Uiso 1 1 calc R U . . .
C14 C 0.18964(14) 0.70788(8) 0.31611(15) 0.0264(3) Uani 1 1 d . . . . .
H14 H 0.227495 0.745099 0.375272 0.032 Uiso 1 1 calc R U . . .
C15 C -0.29298(15) 0.50787(9) 0.26635(17) 0.0287(4) Uani 1 1 d . . . . .
C16 C -0.27773(14) 0.54602(8) 0.40987(16) 0.0256(3) Uani 1 1 d . . . . .
C17 C -0.40004(19) 0.54040(13) 0.1631(2) 0.0519(5) Uani 1 1 d . . . . .
H17A H -0.389404 0.593211 0.160883 0.078 Uiso 1 1 calc R U . . .
H17B H -0.486218 0.528621 0.190217 0.078 Uiso 1 1 calc R U . . .
H17C H -0.393464 0.520340 0.071860 0.078 Uiso 1 1 calc R U . . .
C18 C -0.30829(19) 0.42608(10) 0.2720(2) 0.0431(5) Uani 1 1 d . . . . .
H18A H -0.315554 0.406203 0.178814 0.065 Uiso 1 1 calc R U . . .
H18B H -0.387652 0.414163 0.313305 0.065 Uiso 1 1 calc R U . . .
H18C H -0.231550 0.405066 0.327560 0.065 Uiso 1 1 calc R U . . .
C19 C -0.40006(17) 0.58418(10) 0.4449(2) 0.0413(5) Uani 1 1 d . . . . .
H19A H -0.384148 0.603009 0.538853 0.062 Uiso 1 1 calc R U . . .
H19B H -0.473309 0.549739 0.437643 0.062 Uiso 1 1 calc R U . . .
H19C H -0.421757 0.624435 0.380884 0.062 Uiso 1 1 calc R U . . .
C20 C -0.22166(19) 0.49700(10) 0.52661(19) 0.0416(5) Uani 1 1 d . . . . .
H20A H -0.140875 0.474312 0.503790 0.062 Uiso 1 1 calc R U . . .
H20B H -0.285791 0.459268 0.540876 0.062 Uiso 1 1 calc R U . . .
H20C H -0.202067 0.525727 0.610664 0.062 Uiso 1 1 calc R U . . .


_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
O1 C8 1.2385(17) . ?
O2 B1 1.364(2) . ?
O2 C15 1.4655(18) . ?
O3 B1 1.359(2) . ?
O3 C16 1.4625(17) . ?
N1 C8 1.3473(19) . ?
N1 C5 1.4283(18) . ?
N1 H1 0.905(18) . ?
B1 C12 1.565(2) . ?
C1 C2 1.511(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.382(2) . ?
C2 C7 1.392(2) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C6 C7 1.392(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.503(2) . ?
C9 C10 1.392(2) . ?
C9 C14 1.392(2) . ?
C10 C11 1.384(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C18 1.517(2) . ?
C15 C17 1.522(2) . ?
C15 C16 1.565(2) . ?
C16 C20 1.515(2) . ?
C16 C19 1.517(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
B1 O2 C15 107.39(12) . . ?
B1 O3 C16 107.63(12) . . ?
C8 N1 C5 126.52(12) . . ?
C8 N1 H1 118.4(11) . . ?
C5 N1 H1 115.0(11) . . ?
O3 B1 O2 114.05(14) . . ?
O3 B1 C12 122.92(15) . . ?
O2 B1 C12 122.99(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 117.76(14) . . ?
C3 C2 C1 120.71(15) . . ?
C7 C2 C1 121.54(16) . . ?
C2 C3 C4 122.06(15) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 119.55(15) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.45(13) . . ?
C6 C5 N1 117.84(13) . . ?
C4 C5 N1 122.63(14) . . ?
C5 C6 C7 119.98(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 121.20(15) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O1 C8 N1 123.02(14) . . ?
O1 C8 C9 119.89(14) . . ?
N1 C8 C9 117.08(12) . . ?
C10 C9 C14 118.90(13) . . ?
C10 C9 C8 116.95(13) . . ?
C14 C9 C8 124.15(14) . . ?
C11 C10 C9 120.49(14) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.35(15) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 117.72(14) . . ?
C11 C12 B1 121.14(14) . . ?
C13 C12 B1 121.11(14) . . ?
C14 C13 C12 121.51(14) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 120.03(14) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O2 C15 C18 108.53(13) . . ?
O2 C15 C17 106.30(13) . . ?
C18 C15 C17 110.27(15) . . ?
O2 C15 C16 102.80(11) . . ?
C18 C15 C16 114.36(14) . . ?
C17 C15 C16 113.87(15) . . ?
O3 C16 C20 106.26(12) . . ?
O3 C16 C19 107.95(12) . . ?
C20 C16 C19 110.57(14) . . ?
O3 C16 C15 102.85(11) . . ?
C20 C16 C15 113.50(14) . . ?
C19 C16 C15 114.90(13) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 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 . . ?

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
N1 H1 O1 0.905(18) 2.078(18) 2.9519(16) 162.0(16) 4_576 yes

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_23
_database_code_depnum_ccdc_archive 'CCDC 1956359'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2019-09-27 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H12 F3 N O4 S'
_chemical_formula_weight         359.32

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   5.2150(3)
_cell_length_b                   8.2029(6)
_cell_length_c                   18.0139(13)
_cell_angle_alpha                80.189(3)
_cell_angle_beta                 84.276(2)
_cell_angle_gamma                89.238(2)
_cell_volume                     755.54(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4588
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      26.57

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.269
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19482
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.201
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3712
_reflns_number_gt                2784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+0.4431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3712
_refine_ls_number_parameters     286
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.7171(3) 0.35875(18) 0.81697(7) 0.0301(3) Uani 1 1 d D . . . .
S1 S 0.4800(8) 0.3053(9) 0.8739(3) 0.0293(9) Uani 0.48(3) 1 d D U P A 1
O2 O 0.339(3) 0.4489(17) 0.8837(9) 0.078(3) Uani 0.48(3) 1 d D U P A 1
O3 O 0.360(3) 0.1655(17) 0.8597(9) 0.062(3) Uani 0.48(3) 1 d D U P A 1
C1 C 0.649(2) 0.2481(16) 0.9579(6) 0.0449(19) Uani 0.48(3) 1 d D U P A 1
F1 F 0.482(3) 0.193(2) 1.0164(8) 0.066(3) Uani 0.48(3) 1 d D U P A 1
F2 F 0.783(3) 0.370(2) 0.9705(7) 0.073(3) Uani 0.48(3) 1 d D U P A 1
F3 F 0.807(3) 0.1270(17) 0.9488(9) 0.085(3) Uani 0.48(3) 1 d D U P A 1
S1' S 0.4794(10) 0.2896(10) 0.8748(3) 0.0422(12) Uani 0.52(3) 1 d D U P A 2
O2' O 0.284(2) 0.4077(17) 0.8796(9) 0.072(3) Uani 0.52(3) 1 d D U P A 2
O3' O 0.421(3) 0.1287(13) 0.8653(9) 0.066(3) Uani 0.52(3) 1 d D U P A 2
C1' C 0.645(2) 0.2754(16) 0.9598(6) 0.0464(17) Uani 0.52(3) 1 d D U P A 2
F1' F 0.463(3) 0.242(2) 1.0169(7) 0.065(3) Uani 0.52(3) 1 d D U P A 2
F2' F 0.745(3) 0.4170(15) 0.9644(7) 0.072(3) Uani 0.52(3) 1 d D U P A 2
F3' F 0.824(2) 0.1640(18) 0.9612(7) 0.076(2) Uani 0.52(3) 1 d D U P A 2
O4 O 0.3895(2) 0.21672(18) 0.49805(7) 0.0270(3) Uani 1 1 d . . . . .
N1 N 0.8085(3) 0.2426(2) 0.51926(9) 0.0215(3) Uani 1 1 d . . . . .
H1 H 0.958(4) 0.227(3) 0.5031(12) 0.023(6) Uiso 1 1 d . . . . .
C2 C 0.7255(4) 0.3233(2) 0.74160(10) 0.0223(4) Uani 1 1 d . . . . .
C3 C 0.5483(4) 0.3947(2) 0.69426(11) 0.0236(4) Uani 1 1 d . . . . .
H3 H 0.413784 0.461967 0.711912 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5709(4) 0.3661(2) 0.62032(10) 0.0223(4) Uani 1 1 d . . . . .
H4 H 0.450241 0.413202 0.586675 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7707(3) 0.2683(2) 0.59528(10) 0.0190(4) Uani 1 1 d . . . . .
C6 C 0.9466(4) 0.1985(2) 0.64479(11) 0.0231(4) Uani 1 1 d . . . . .
H6 H 1.082627 0.131753 0.627654 0.028 Uiso 1 1 calc R U . . .
C7 C 0.9240(4) 0.2260(2) 0.71879(11) 0.0249(4) Uani 1 1 d . . . . .
H7 H 1.042982 0.178777 0.752963 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6190(3) 0.2233(2) 0.47439(10) 0.0190(4) Uani 1 1 d . . . . .
C9 C 0.7094(3) 0.2130(2) 0.39433(10) 0.0184(4) Uani 1 1 d . . . . .
C10 C 0.5554(4) 0.1296(2) 0.35379(10) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.399993 0.077960 0.378031 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6283(4) 0.1216(2) 0.27832(11) 0.0256(4) Uani 1 1 d . . . . .
H11 H 0.522876 0.063035 0.251610 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8532(4) 0.1979(2) 0.24105(11) 0.0250(4) Uani 1 1 d . . . . .
C13 C 1.0039(4) 0.2822(2) 0.28179(10) 0.0242(4) Uani 1 1 d . . . . .
H13 H 1.157036 0.336094 0.257156 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9354(4) 0.2892(2) 0.35750(10) 0.0222(4) Uani 1 1 d . . . . .
H14 H 1.042681 0.346014 0.384348 0.027 Uiso 1 1 calc R U . . .
C15 C 0.9357(5) 0.1914(3) 0.15899(12) 0.0395(5) Uani 1 1 d . . . . .
H15A H 0.813429 0.123421 0.139567 0.059 Uiso 1 1 calc R U . . .
H15B H 1.108106 0.142827 0.154390 0.059 Uiso 1 1 calc R U . . .
H15C H 0.939298 0.303658 0.129655 0.059 Uiso 1 1 calc R U . . .


_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
O1 C2 1.433(2) . ?
O1 S1 1.544(5) . ?
O1 S1' 1.582(6) . ?
S1 O3 1.388(8) . ?
S1 O2 1.408(8) . ?
S1 C1 1.816(9) . ?
C1 F2 1.292(10) . ?
C1 F3 1.304(10) . ?
C1 F1 1.319(10) . ?
S1' O3' 1.401(8) . ?
S1' O2' 1.402(8) . ?
S1' C1' 1.818(9) . ?
C1' F3' 1.298(10) . ?
C1' F2' 1.299(9) . ?
C1' F1' 1.321(9) . ?
O4 C8 1.228(2) . ?
N1 C8 1.365(2) . ?
N1 C5 1.415(2) . ?
N1 H1 0.82(2) . ?
C2 C7 1.372(3) . ?
C2 C3 1.377(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.488(2) . ?
C9 C14 1.393(3) . ?
C9 C10 1.396(2) . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 C15 1.508(3) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 O1 S1 119.6(3) . . ?
C2 O1 S1' 117.5(3) . . ?
O3 S1 O2 121.1(7) . . ?
O3 S1 O1 112.6(7) . . ?
O2 S1 O1 107.6(7) . . ?
O3 S1 C1 108.6(7) . . ?
O2 S1 C1 106.5(8) . . ?
O1 S1 C1 97.8(5) . . ?
F2 C1 F3 107.6(10) . . ?
F2 C1 F1 111.5(11) . . ?
F3 C1 F1 107.0(10) . . ?
F2 C1 S1 111.6(8) . . ?
F3 C1 S1 109.6(9) . . ?
F1 C1 S1 109.4(10) . . ?
O3' S1' O2' 120.6(7) . . ?
O3' S1' O1 109.7(7) . . ?
O2' S1' O1 112.3(7) . . ?
O3' S1' C1' 108.1(7) . . ?
O2' S1' C1' 106.9(7) . . ?
O1 S1' C1' 96.3(5) . . ?
F3' C1' F2' 109.5(9) . . ?
F3' C1' F1' 112.9(10) . . ?
F2' C1' F1' 106.9(10) . . ?
F3' C1' S1' 111.0(8) . . ?
F2' C1' S1' 110.9(8) . . ?
F1' C1' S1' 105.5(9) . . ?
C8 N1 C5 125.93(16) . . ?
C8 N1 H1 118.0(15) . . ?
C5 N1 H1 115.7(15) . . ?
C7 C2 C3 123.07(17) . . ?
C7 C2 O1 117.04(17) . . ?
C3 C2 O1 119.76(17) . . ?
C2 C3 C4 118.40(17) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.99(17) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.93(17) . . ?
C6 C5 N1 118.18(16) . . ?
C4 C5 N1 121.83(16) . . ?
C7 C6 C5 120.30(17) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C7 C6 118.31(17) . . ?
C2 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
O4 C8 N1 122.49(16) . . ?
O4 C8 C9 122.21(16) . . ?
N1 C8 C9 115.30(15) . . ?
C14 C9 C10 118.89(16) . . ?
C14 C9 C8 122.63(16) . . ?
C10 C9 C8 118.42(16) . . ?
C11 C10 C9 120.34(17) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.09(18) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 118.07(17) . . ?
C13 C12 C15 119.90(19) . . ?
C11 C12 C15 122.02(19) . . ?
C14 C13 C12 121.45(18) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 120.15(17) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
N1 H1 O4 0.82(2) 2.24(2) 3.025(2) 159(2) 1_655 yes

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_A2LiOTf
_database_code_depnum_ccdc_archive 'CCDC 1956360'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2019-09-27 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H48 Au F6 Li2 N2 O8 P S3'
_chemical_formula_weight         1100.77

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.8911(12)
_cell_length_b                   14.4529(19)
_cell_length_c                   17.441(2)
_cell_angle_alpha                102.378(3)
_cell_angle_beta                 104.982(3)
_cell_angle_gamma                109.989(3)
_cell_volume                     2133.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7724
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      23.65

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.709
_shelx_estimated_absorpt_T_min   0.524
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41545
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.440
_diffrn_reflns_theta_max         27.874
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9710
_reflns_number_gt                6976
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+2.8301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9710
_refine_ls_number_parameters     548
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.79670(3) 0.80355(2) 0.27815(2) 0.02280(8) Uani 1 1 d . . . . .
P1 P 0.74132(17) 0.83496(12) 0.15579(9) 0.0201(3) Uani 1 1 d . . . . .
S1 S 0.77531(17) 0.76445(12) 0.45280(9) 0.0254(3) Uani 1 1 d . . . . .
S2 S 0.10041(18) 0.55884(13) 0.40259(10) 0.0309(4) Uani 1 1 d . . . . .
S3 S 0.50723(17) 0.42091(12) 0.39118(9) 0.0263(3) Uani 1 1 d . . . . .
F1 F -0.0065(6) 0.6045(4) 0.2693(3) 0.0748(15) Uani 1 1 d . . . . .
F2 F 0.0390(5) 0.4691(4) 0.2429(3) 0.0662(13) Uani 1 1 d . . . . .
F3 F -0.1586(5) 0.4599(4) 0.2738(3) 0.0672(13) Uani 1 1 d . . . . .
F4 F 0.2885(5) 0.2570(3) 0.2697(3) 0.0678(14) Uani 1 1 d . . . . .
F5 F 0.4730(6) 0.3395(3) 0.2344(3) 0.0707(14) Uani 1 1 d . . . . .
F6 F 0.4995(7) 0.2450(4) 0.3106(3) 0.0792(16) Uani 1 1 d . . . . .
O1 O 0.6150(4) 0.6979(3) 0.4038(2) 0.0277(10) Uani 1 1 d . . . . .
O2 O 0.8499(5) 0.7279(3) 0.5152(2) 0.0339(10) Uani 1 1 d . . . . .
O3 O 0.2524(5) 0.6234(3) 0.4089(3) 0.0345(11) Uani 1 1 d . . . . .
O4 O 0.0798(5) 0.4600(3) 0.4150(3) 0.0428(12) Uani 1 1 d . . . . .
O5 O 0.0304(5) 0.6140(4) 0.4444(3) 0.0411(12) Uani 1 1 d . . . . .
O6 O 0.4145(5) 0.4746(3) 0.3660(3) 0.0381(11) Uani 1 1 d . . . . .
O7 O 0.4721(5) 0.3717(3) 0.4509(3) 0.0374(11) Uani 1 1 d . . . . .
O8 O 0.6676(5) 0.4757(4) 0.4076(3) 0.0416(12) Uani 1 1 d . . . . .
N1 N 0.8646(6) 0.7841(4) 0.3920(3) 0.0284(12) Uani 1 1 d D . . . .
H1 H 0.956(2) 0.794(4) 0.416(3) 0.027(18) Uiso 1 1 d D . . . .
N2 N 0.5035(6) 0.6411(4) 0.1756(3) 0.0299(12) Uani 1 1 d . . . . .
Li1 Li 0.4479(12) 0.6116(8) 0.4324(6) 0.026(2) Uani 1 1 d . . . . .
Li2 Li 0.1343(13) 0.4089(9) 0.5074(7) 0.036(3) Uani 1 1 d . . . . .
C1 C 0.5516(6) 0.7392(4) 0.0783(3) 0.0216(13) Uani 1 1 d . . . . .
C2 C 0.4583(7) 0.6540(5) 0.0946(4) 0.0254(13) Uani 1 1 d . . . . .
C3 C 0.3232(7) 0.5806(5) 0.0317(4) 0.0344(16) Uani 1 1 d . . . . .
H3 H 0.262365 0.521729 0.042610 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2730(7) 0.5892(5) -0.0462(4) 0.0351(16) Uani 1 1 d . . . . .
H4 H 0.178673 0.537459 -0.088315 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3612(7) 0.6739(5) -0.0625(4) 0.0315(15) Uani 1 1 d . . . . .
H5 H 0.327387 0.681548 -0.116056 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4978(7) 0.7474(5) -0.0017(4) 0.0275(14) Uani 1 1 d . . . . .
H6 H 0.557786 0.805394 -0.013849 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5320(10) 0.5505(6) 0.1736(5) 0.060(2) Uani 1 1 d . . . . .
H7A H 0.436254 0.487803 0.139877 0.090 Uiso 1 1 calc R U . . .
H7B H 0.568862 0.549402 0.231135 0.090 Uiso 1 1 calc R U . . .
H7C H 0.610344 0.551974 0.148575 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3896(8) 0.6423(8) 0.2154(4) 0.068(3) Uani 1 1 d . . . . .
H8A H 0.369005 0.703808 0.214767 0.103 Uiso 1 1 calc R U . . .
H8B H 0.430362 0.644795 0.273744 0.103 Uiso 1 1 calc R U . . .
H8C H 0.293665 0.578898 0.184295 0.103 Uiso 1 1 calc R U . . .
C9 C 0.8828(6) 0.8211(4) 0.1051(3) 0.0224(13) Uani 1 1 d . . . . .
C10 C 1.0477(7) 0.8893(5) 0.1698(4) 0.0338(16) Uani 1 1 d . . . . .
H10A H 1.067602 0.963911 0.182874 0.041 Uiso 1 1 calc R U . . .
H10B H 1.057832 0.872589 0.222566 0.041 Uiso 1 1 calc R U . . .
C11 C 1.1662(7) 0.8699(5) 0.1349(4) 0.0403(18) Uani 1 1 d . . . . .
H11 H 1.272036 0.914399 0.178020 0.048 Uiso 1 1 calc R U . . .
C12 C 1.1535(9) 0.9004(6) 0.0571(5) 0.052(2) Uani 1 1 d . . . . .
H12A H 1.233191 0.892059 0.035288 0.062 Uiso 1 1 calc R U . . .
H12B H 1.170573 0.974580 0.070723 0.062 Uiso 1 1 calc R U . . .
C13 C 0.9937(9) 0.8313(7) -0.0093(5) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.985698 0.850158 -0.061694 0.062 Uiso 1 1 calc R U . . .
C14 C 0.9667(8) 0.7176(6) -0.0290(4) 0.0452(19) Uani 1 1 d . . . . .
H14A H 0.862733 0.672667 -0.072234 0.054 Uiso 1 1 calc R U . . .
H14B H 1.043904 0.706090 -0.051546 0.054 Uiso 1 1 calc R U . . .
C15 C 0.9798(7) 0.6895(5) 0.0500(4) 0.0346(16) Uani 1 1 d . . . . .
H15 H 0.962504 0.614614 0.036947 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8592(7) 0.7059(5) 0.0847(4) 0.0352(16) Uani 1 1 d . . . . .
H16A H 0.868316 0.686733 0.136437 0.042 Uiso 1 1 calc R U . . .
H16B H 0.754445 0.659994 0.042722 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8726(9) 0.8499(6) 0.0252(4) 0.048(2) Uani 1 1 d . . . . .
H17A H 0.890966 0.924244 0.037733 0.058 Uiso 1 1 calc R U . . .
H17B H 0.767889 0.806938 -0.017891 0.058 Uiso 1 1 calc R U . . .
C18 C 1.1393(7) 0.7578(5) 0.1152(4) 0.0394(17) Uani 1 1 d . . . . .
H18A H 1.149140 0.738874 0.167043 0.047 Uiso 1 1 calc R U . . .
H18B H 1.217725 0.746648 0.093594 0.047 Uiso 1 1 calc R U . . .
C19 C 0.7367(6) 0.9663(4) 0.1777(3) 0.0184(12) Uani 1 1 d . . . . .
C20 C 0.6084(7) 0.9595(5) 0.2141(4) 0.0319(15) Uani 1 1 d . . . . .
H20A H 0.507072 0.908965 0.170763 0.038 Uiso 1 1 calc R U . . .
H20B H 0.626299 0.934261 0.262669 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6068(8) 1.0669(5) 0.2424(4) 0.0386(17) Uani 1 1 d . . . . .
H21 H 0.522244 1.060901 0.265122 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7591(9) 1.1437(5) 0.3104(4) 0.0434(19) Uani 1 1 d . . . . .
H22A H 0.778800 1.118468 0.358850 0.052 Uiso 1 1 calc R U . . .
H22B H 0.756299 1.212291 0.330258 0.052 Uiso 1 1 calc R U . . .
C23 C 0.8881(8) 1.1550(5) 0.2745(5) 0.0453(19) Uani 1 1 d . . . . .
H23 H 0.989348 1.206761 0.318877 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8573(8) 1.1918(5) 0.1997(5) 0.0453(19) Uani 1 1 d . . . . .
H24A H 0.940475 1.198615 0.176745 0.054 Uiso 1 1 calc R U . . .
H24B H 0.855957 1.261186 0.217571 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7020(9) 1.1136(5) 0.1319(4) 0.0431(19) Uani 1 1 d . . . . .
H25 H 0.681749 1.137932 0.082296 0.052 Uiso 1 1 calc R U . . .
C26 C 0.7063(9) 1.0070(5) 0.1047(4) 0.0373(17) Uani 1 1 d . . . . .
H26A H 0.606419 0.956463 0.060111 0.045 Uiso 1 1 calc R U . . .
H26B H 0.788145 1.012988 0.080783 0.045 Uiso 1 1 calc R U . . .
C27 C 0.8935(7) 1.0486(5) 0.2467(4) 0.0363(16) Uani 1 1 d . . . . .
H27A H 0.915914 1.024881 0.295810 0.044 Uiso 1 1 calc R U . . .
H27B H 0.977388 1.055319 0.224186 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5771(8) 1.1046(6) 0.1671(4) 0.0431(18) Uani 1 1 d . . . . .
H28A H 0.475973 1.054747 0.123231 0.052 Uiso 1 1 calc R U . . .
H28B H 0.573983 1.173470 0.184785 0.052 Uiso 1 1 calc R U . . .
C29 C 0.7693(6) 0.8799(5) 0.5079(4) 0.0267(14) Uani 1 1 d . . . . .
C30 C 0.7292(8) 0.8818(5) 0.5783(4) 0.0393(17) Uani 1 1 d . . . . .
H30 H 0.721782 0.827347 0.601613 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7001(8) 0.9646(5) 0.6143(4) 0.0439(19) Uani 1 1 d . . . . .
H31 H 0.674028 0.966232 0.663170 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7072(8) 1.0456(5) 0.5821(4) 0.0382(16) Uani 1 1 d . . . . .
C33 C 0.7506(8) 1.0426(5) 0.5128(4) 0.0392(17) Uani 1 1 d . . . . .
H33 H 0.759161 1.097477 0.489975 0.047 Uiso 1 1 calc R U . . .
C34 C 0.7821(8) 0.9610(5) 0.4756(4) 0.0378(17) Uani 1 1 d . . . . .
H34 H 0.812346 0.960812 0.428096 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6722(10) 1.1327(6) 0.6219(5) 0.058(2) Uani 1 1 d . . . . .
H35A H 0.769017 1.193955 0.657172 0.087 Uiso 1 1 calc R U . . .
H35B H 0.612500 1.110798 0.656820 0.087 Uiso 1 1 calc R U . . .
H35C H 0.612333 1.150579 0.577955 0.087 Uiso 1 1 calc R U . . .
C36 C -0.0136(9) 0.5205(6) 0.2918(4) 0.0459(19) Uani 1 1 d . . . . .
C37 C 0.4391(9) 0.3112(6) 0.2966(4) 0.0440(18) Uani 1 1 d . . . . .


_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 N1 2.038(5) . ?
Au1 P1 2.2453(14) . ?
P1 C1 1.837(6) . ?
P1 C19 1.873(6) . ?
P1 C9 1.881(5) . ?
S1 O1 1.440(4) . ?
S1 O2 1.451(4) . ?
S1 N1 1.557(5) . ?
S1 C29 1.767(6) . ?
S2 O5 1.427(4) . ?
S2 O3 1.433(4) . ?
S2 O4 1.444(4) . ?
S2 C36 1.817(7) . ?
S3 O8 1.426(4) . ?
S3 O7 1.430(4) . ?
S3 O6 1.436(4) . ?
S3 C37 1.806(7) . ?
F1 C36 1.339(8) . ?
F2 C36 1.332(8) . ?
F3 C36 1.309(8) . ?
F4 C37 1.318(8) . ?
F5 C37 1.320(7) . ?
F6 C37 1.323(8) . ?
O1 Li1 1.955(10) . ?
O2 Li2 2.000(12) 2_666 ?
O3 Li1 1.944(11) . ?
O4 Li2 1.940(11) . ?
O5 Li2 1.982(11) 2_566 ?
O6 Li1 1.935(11) . ?
O7 Li1 1.912(10) 2_666 ?
O8 Li2 2.005(12) 2_666 ?
N1 H1 0.843(10) . ?
N2 C7 1.427(9) . ?
N2 C2 1.439(7) . ?
N2 C8 1.471(8) . ?
C1 C2 1.399(8) . ?
C1 C6 1.405(8) . ?
C2 C3 1.374(8) . ?
C3 C4 1.368(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
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 C17 1.527(8) . ?
C9 C10 1.542(8) . ?
C9 C16 1.546(8) . ?
C10 C11 1.530(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C18 1.495(9) . ?
C11 C12 1.504(10) . ?
C11 H11 1.0000 . ?
C12 C13 1.522(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.516(10) . ?
C13 C17 1.547(8) . ?
C13 H13 1.0000 . ?
C14 C15 1.504(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C18 1.511(9) . ?
C15 C16 1.534(8) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C26 1.517(8) . ?
C19 C20 1.544(7) . ?
C19 C27 1.558(8) . ?
C20 C21 1.533(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.509(9) . ?
C21 C28 1.525(9) . ?
C21 H21 1.0000 . ?
C22 C23 1.538(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.508(10) . ?
C23 C27 1.535(9) . ?
C23 H23 1.0000 . ?
C24 C25 1.529(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C28 1.496(9) . ?
C25 C26 1.530(9) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.382(8) . ?
C29 C34 1.389(9) . ?
C30 C31 1.384(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(9) . ?
C32 C35 1.496(10) . ?
C33 C34 1.391(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
N1 Au1 P1 175.37(15) . . ?
C1 P1 C19 107.4(3) . . ?
C1 P1 C9 104.8(2) . . ?
C19 P1 C9 114.6(2) . . ?
C1 P1 Au1 112.62(18) . . ?
C19 P1 Au1 107.92(17) . . ?
C9 P1 Au1 109.59(19) . . ?
O1 S1 O2 115.5(3) . . ?
O1 S1 N1 108.9(3) . . ?
O2 S1 N1 110.7(3) . . ?
O1 S1 C29 102.8(3) . . ?
O2 S1 C29 107.2(3) . . ?
N1 S1 C29 111.5(3) . . ?
O5 S2 O3 114.1(3) . . ?
O5 S2 O4 114.6(3) . . ?
O3 S2 O4 115.9(3) . . ?
O5 S2 C36 103.6(3) . . ?
O3 S2 C36 103.3(3) . . ?
O4 S2 C36 103.0(3) . . ?
O8 S3 O7 115.3(3) . . ?
O8 S3 O6 114.9(3) . . ?
O7 S3 O6 114.6(3) . . ?
O8 S3 C37 104.7(3) . . ?
O7 S3 C37 102.8(3) . . ?
O6 S3 C37 102.2(3) . . ?
S1 O1 Li1 132.1(4) . . ?
S1 O2 Li2 126.0(4) . 2_666 ?
S2 O3 Li1 135.0(4) . . ?
S2 O4 Li2 138.2(4) . . ?
S2 O5 Li2 141.3(4) . 2_566 ?
S3 O6 Li1 124.3(4) . . ?
S3 O7 Li1 140.9(4) . 2_666 ?
S3 O8 Li2 143.9(4) . 2_666 ?
S1 N1 Au1 129.7(3) . . ?
S1 N1 H1 109(4) . . ?
Au1 N1 H1 121(4) . . ?
C7 N2 C2 114.0(5) . . ?
C7 N2 C8 110.4(6) . . ?
C2 N2 C8 110.9(5) . . ?
O7 Li1 O6 108.9(5) 2_666 . ?
O7 Li1 O3 108.2(5) 2_666 . ?
O6 Li1 O3 109.6(5) . . ?
O7 Li1 O1 108.2(5) 2_666 . ?
O6 Li1 O1 99.5(4) . . ?
O3 Li1 O1 121.7(5) . . ?
O4 Li2 O5 107.9(6) . 2_566 ?
O4 Li2 O2 119.7(6) . 2_666 ?
O5 Li2 O2 102.9(5) 2_566 2_666 ?
O4 Li2 O8 105.4(5) . 2_666 ?
O5 Li2 O8 109.8(5) 2_566 2_666 ?
O2 Li2 O8 110.9(6) 2_666 2_666 ?
C2 C1 C6 117.5(5) . . ?
C2 C1 P1 122.2(4) . . ?
C6 C1 P1 120.3(4) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 N2 119.8(5) . . ?
C1 C2 N2 120.9(5) . . ?
C4 C3 C2 122.5(6) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 C10 107.7(5) . . ?
C17 C9 C16 108.8(5) . . ?
C10 C9 C16 107.6(5) . . ?
C17 C9 P1 116.9(4) . . ?
C10 C9 P1 108.7(4) . . ?
C16 C9 P1 106.9(4) . . ?
C11 C10 C9 110.4(5) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C18 C11 C12 110.5(5) . . ?
C18 C11 C10 110.6(5) . . ?
C12 C11 C10 108.6(6) . . ?
C18 C11 H11 109.0 . . ?
C12 C11 H11 109.0 . . ?
C10 C11 H11 109.0 . . ?
C11 C12 C13 109.2(5) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C12 109.8(6) . . ?
C14 C13 C17 110.2(6) . . ?
C12 C13 C17 108.5(6) . . ?
C14 C13 H13 109.4 . . ?
C12 C13 H13 109.4 . . ?
C17 C13 H13 109.4 . . ?
C15 C14 C13 109.4(5) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C18 109.4(5) . . ?
C14 C15 C16 110.1(6) . . ?
C18 C15 C16 109.3(5) . . ?
C14 C15 H15 109.3 . . ?
C18 C15 H15 109.3 . . ?
C16 C15 H15 109.3 . . ?
C15 C16 C9 110.5(5) . . ?
C15 C16 H16A 109.6 . . ?
C9 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C9 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C9 C17 C13 110.1(5) . . ?
C9 C17 H17A 109.6 . . ?
C13 C17 H17A 109.6 . . ?
C9 C17 H17B 109.6 . . ?
C13 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C11 C18 C15 109.7(6) . . ?
C11 C18 H18A 109.7 . . ?
C15 C18 H18A 109.7 . . ?
C11 C18 H18B 109.7 . . ?
C15 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C26 C19 C20 107.8(5) . . ?
C26 C19 C27 107.5(5) . . ?
C20 C19 C27 108.2(5) . . ?
C26 C19 P1 118.0(4) . . ?
C20 C19 P1 106.4(4) . . ?
C27 C19 P1 108.6(4) . . ?
C21 C20 C19 110.2(5) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C28 110.1(5) . . ?
C22 C21 C20 110.0(6) . . ?
C28 C21 C20 109.3(5) . . ?
C22 C21 H21 109.1 . . ?
C28 C21 H21 109.1 . . ?
C20 C21 H21 109.1 . . ?
C21 C22 C23 108.9(5) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C27 109.4(6) . . ?
C24 C23 C22 110.1(6) . . ?
C27 C23 C22 109.0(6) . . ?
C24 C23 H23 109.5 . . ?
C27 C23 H23 109.5 . . ?
C22 C23 H23 109.5 . . ?
C23 C24 C25 109.8(5) . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C28 C25 C24 109.2(5) . . ?
C28 C25 C26 109.4(6) . . ?
C24 C25 C26 109.0(6) . . ?
C28 C25 H25 109.7 . . ?
C24 C25 H25 109.7 . . ?
C26 C25 H25 109.7 . . ?
C19 C26 C25 112.0(5) . . ?
C19 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C19 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C23 C27 C19 110.5(5) . . ?
C23 C27 H27A 109.5 . . ?
C19 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C25 C28 C21 110.0(6) . . ?
C25 C28 H28A 109.7 . . ?
C21 C28 H28A 109.7 . . ?
C25 C28 H28B 109.7 . . ?
C21 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C34 119.9(6) . . ?
C30 C29 S1 118.1(5) . . ?
C34 C29 S1 121.4(5) . . ?
C29 C30 C31 118.7(6) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C30 C31 C32 122.9(6) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C33 C32 C31 117.0(6) . . ?
C33 C32 C35 121.7(7) . . ?
C31 C32 C35 121.3(6) . . ?
C32 C33 C34 121.6(6) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C33 119.9(6) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F3 C36 F2 107.4(6) . . ?
F3 C36 F1 108.6(7) . . ?
F2 C36 F1 106.3(6) . . ?
F3 C36 S2 112.0(5) . . ?
F2 C36 S2 111.5(5) . . ?
F1 C36 S2 110.8(5) . . ?
F4 C37 F5 107.8(6) . . ?
F4 C37 F6 105.6(6) . . ?
F5 C37 F6 107.5(6) . . ?
F4 C37 S3 111.7(5) . . ?
F5 C37 S3 112.7(5) . . ?
F6 C37 S3 111.1(5) . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.168

