# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_140109_yzh_pd_abs
_database_code_depnum_ccdc_archive 'CCDC 1017088'
_audit_update_record             
;
2014-07-30 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'PN tBuMePdCl2'
_chemical_name_common            'PNP Pincer Pd'
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H31 Cl2 N P2 Pd'
_chemical_formula_sum            'C17 H31 Cl2 N P2 Pd'
_chemical_formula_weight         488.72

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_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                   7.2904(3)
_cell_length_b                   10.5177(4)
_cell_length_c                   31.1288(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2386.91(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6058
_cell_measurement_theta_min      2.8638
_cell_measurement_theta_max      29.5526

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15226
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.34
_reflns_number_total             4381
_reflns_number_gt                3924
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_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     
'calc w=1/[σ²(Fo²)+(0.1107P)²+0.9877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack (1983), 1848 Friedel pairs'
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   -0.07(6)
_refine_ls_number_reflns         4381
_refine_ls_number_parameters     237
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.147
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.69008(7) 0.32722(5) 0.156340(16) 0.0415(2) Uani 1 1 d . . .
Cl1 Cl 0.5801(4) 0.3447(3) 0.22491(6) 0.0716(7) Uani 1 1 d . . .
Cl2A Cl 0.3463(4) -0.0034(3) 0.08037(9) 0.0509(10) Uani 0.621(7) 1 d PU A 3
Cl2B Cl 1.0320(10) -0.1367(8) 0.0284(3) 0.051(3) Uani 0.226(6) 1 d PU B 2
Cl2C Cl 0.6445(16) -0.1655(15) 0.0294(4) 0.058(3) Uani 0.156(6) 1 d PU C 1
P1 P 0.5893(3) 0.52299(19) 0.13424(7) 0.0501(5) Uani 1 1 d . . .
P2 P 0.7869(3) 0.12089(18) 0.16372(6) 0.0413(4) Uani 1 1 d . . .
N1 N 0.7863(8) 0.3121(6) 0.09517(18) 0.0414(13) Uani 1 1 d . . .
C1 C 0.7915(11) 0.4174(8) 0.0692(3) 0.055(2) Uani 1 1 d . . .
C2 C 0.8534(11) 0.4017(10) 0.0268(3) 0.059(2) Uani 1 1 d . . .
H2 H 0.8532 0.4716 0.0085 0.071 Uiso 1 1 calc R . .
C3 C 0.9109(15) 0.2934(11) 0.0122(3) 0.069(3) Uani 1 1 d . . .
H3 H 0.9556 0.2879 -0.0157 0.082 Uiso 1 1 calc R . .
C4 C 0.9061(13) 0.1859(10) 0.0379(2) 0.061(2) Uani 1 1 d . . .
H4 H 0.9452 0.1077 0.0274 0.074 Uiso 1 1 calc R . .
C5 C 0.8425(10) 0.1972(8) 0.0793(2) 0.0485(18) Uani 1 1 d . . .
C6 C 0.7335(12) 0.5433(8) 0.0872(3) 0.060(2) Uani 1 1 d . . .
H6A H 0.6668 0.5904 0.0655 0.072 Uiso 1 1 calc R . .
H6B H 0.8414 0.5921 0.0949 0.072 Uiso 1 1 calc R . .
C7 C 0.615(2) 0.6593(12) 0.1655(6) 0.135(6) Uani 1 1 d . . .
H7A H 0.5035 0.6747 0.1812 0.202 Uiso 1 1 calc R . .
H7B H 0.6406 0.7306 0.1473 0.202 Uiso 1 1 calc R . .
H7C H 0.7141 0.6475 0.1854 0.202 Uiso 1 1 calc R . .
C8 C 0.2250(15) 0.5210(13) 0.1557(4) 0.088(3) Uani 1 1 d . . .
H8A H 0.2564 0.4473 0.1723 0.132 Uiso 1 1 calc R . .
H8B H 0.0988 0.5157 0.1471 0.132 Uiso 1 1 calc R . .
H8C H 0.2429 0.5960 0.1728 0.132 Uiso 1 1 calc R . .
C9 C 0.3484(11) 0.5275(9) 0.1155(3) 0.058(2) Uani 1 1 d . . .
C10 C 0.3045(18) 0.6422(15) 0.0888(5) 0.124(6) Uani 1 1 d . . .
H10A H 0.2755 0.7124 0.1073 0.186 Uiso 1 1 calc R . .
H10B H 0.2013 0.6240 0.0706 0.186 Uiso 1 1 calc R . .
H10C H 0.4086 0.6635 0.0713 0.186 Uiso 1 1 calc R . .
C11 C 0.3289(15) 0.4066(14) 0.0881(4) 0.094(4) Uani 1 1 d . . .
H11A H 0.4163 0.4088 0.0650 0.141 Uiso 1 1 calc R . .
H11B H 0.2071 0.4023 0.0764 0.141 Uiso 1 1 calc R . .
H11C H 0.3513 0.3332 0.1056 0.141 Uiso 1 1 calc R . .
C12 C 0.8316(18) 0.0876(8) 0.1081(3) 0.070(3) Uani 1 1 d . . .
H12A H 0.9464 0.0413 0.1063 0.084 Uiso 1 1 calc R . .
H12B H 0.7357 0.0316 0.0976 0.084 Uiso 1 1 calc R . .
C13 C 0.6137(13) 0.0081(9) 0.1809(4) 0.064(2) Uani 1 1 d . . .
H13A H 0.5479 0.0423 0.2050 0.097 Uiso 1 1 calc R . .
H13B H 0.6716 -0.0702 0.1891 0.097 Uiso 1 1 calc R . .
H13C H 0.5298 -0.0074 0.1577 0.097 Uiso 1 1 calc R . .
C14 C 1.1393(17) 0.1870(17) 0.1775(8) 0.152(7) Uani 1 1 d . . .
H14A H 1.1770 0.1678 0.1487 0.228 Uiso 1 1 calc R . .
H14B H 1.2444 0.1868 0.1961 0.228 Uiso 1 1 calc R . .
H14C H 1.0824 0.2693 0.1782 0.228 Uiso 1 1 calc R . .
C15 C 0.9929(11) 0.0798(10) 0.1939(3) 0.058(2) Uani 1 1 d . . .
C16 C 1.0591(14) -0.0553(10) 0.1854(4) 0.076(3) Uani 1 1 d . . .
H16A H 0.9673 -0.1147 0.1947 0.113 Uiso 1 1 calc R . .
H16B H 1.1708 -0.0702 0.2010 0.113 Uiso 1 1 calc R . .
H16C H 1.0810 -0.0662 0.1552 0.113 Uiso 1 1 calc R . .
C17 C 0.9382(19) 0.0959(15) 0.2440(3) 0.105(5) Uani 1 1 d . . .
H17A H 0.8955 0.1810 0.2490 0.158 Uiso 1 1 calc R . .
H17B H 1.0438 0.0797 0.2616 0.158 Uiso 1 1 calc R . .
H17C H 0.8428 0.0366 0.2511 0.158 Uiso 1 1 calc R . .


_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
Pd1 N1 2.035(6) . ?
Pd1 Cl1 2.287(2) . ?
Pd1 P1 2.292(2) . ?
Pd1 P2 2.2936(19) . ?
P1 C7 1.743(11) . ?
P1 C6 1.815(9) . ?
P1 C9 1.852(8) . ?
P2 C12 1.796(9) . ?
P2 C13 1.813(9) . ?
P2 C15 1.823(8) . ?
N1 C5 1.368(10) . ?
N1 C1 1.372(10) . ?
C1 C2 1.405(13) . ?
C1 C6 1.498(13) . ?
C2 C3 1.295(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(11) . ?
C4 H4 0.9300 . ?
C5 C12 1.462(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.545(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.500(13) . ?
C9 C11 1.538(15) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.633(18) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.524(14) . ?
C15 C17 1.619(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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 Pd1 Cl1 179.63(18) . . ?
N1 Pd1 P1 84.26(18) . . ?
Cl1 Pd1 P1 95.49(9) . . ?
N1 Pd1 P2 85.04(18) . . ?
Cl1 Pd1 P2 95.18(9) . . ?
P1 Pd1 P2 168.18(7) . . ?
C7 P1 C6 107.0(8) . . ?
C7 P1 C9 104.9(6) . . ?
C6 P1 C9 107.0(4) . . ?
C7 P1 Pd1 122.5(6) . . ?
C6 P1 Pd1 99.3(3) . . ?
C9 P1 Pd1 114.9(3) . . ?
C12 P2 C13 106.4(5) . . ?
C12 P2 C15 107.5(5) . . ?
C13 P2 C15 105.5(5) . . ?
C12 P2 Pd1 98.3(3) . . ?
C13 P2 Pd1 115.7(3) . . ?
C15 P2 Pd1 122.0(3) . . ?
C5 N1 C1 119.5(6) . . ?
C5 N1 Pd1 120.6(5) . . ?
C1 N1 Pd1 119.8(5) . . ?
N1 C1 C2 117.8(8) . . ?
N1 C1 C6 119.1(7) . . ?
C2 C1 C6 123.1(8) . . ?
C3 C2 C1 122.5(8) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 120.5(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.6(9) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.0(8) . . ?
N1 C5 C12 117.4(6) . . ?
C4 C5 C12 121.6(8) . . ?
C1 C6 P1 111.2(6) . . ?
C1 C6 H6A 109.4 . . ?
P1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
P1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 109.7(11) . . ?
C10 C9 C8 111.2(9) . . ?
C11 C9 C8 111.1(9) . . ?
C10 C9 P1 113.4(8) . . ?
C11 C9 P1 104.0(6) . . ?
C8 C9 P1 107.2(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 P2 116.5(6) . . ?
C5 C12 H12A 108.2 . . ?
P2 C12 H12A 108.2 . . ?
C5 C12 H12B 108.2 . . ?
P2 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 110.0(9) . . ?
C16 C15 C14 112.5(9) . . ?
C17 C15 C14 112.9(11) . . ?
C16 C15 P2 113.1(7) . . ?
C17 C15 P2 105.6(7) . . ?
C14 C15 P2 102.4(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.142
####################################################################### 
# 
# 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_20141015_140528_2_3rd
_database_code_depnum_ccdc_archive 'CCDC 1029920'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_audit_creation_date             2014-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            5o
_chemical_name_systematic        5o
_chemical_formula_moiety         'C27 H29 N O2 S'
_chemical_formula_sum            'C27 H29 N O2 S'
_chemical_formula_weight         431.57
_chemical_absolute_configuration ad
_chemical_melting_point          387.3-388.8
_chemical_oxdiff_formula         'c10 h10 n2 o8 s1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x+1/2, -y, z+1/2'

_cell_length_a                   10.9708(4)
_cell_length_b                   8.8036(3)
_cell_length_c                   11.9111(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.686(4)
_cell_angle_gamma                90.00
_cell_volume                     1126.55(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3449
_cell_measurement_temperature    171.4
_cell_measurement_theta_max      67.2062
_cell_measurement_theta_min      3.7865
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7079
_diffrn_reflns_theta_full        67.32
_diffrn_reflns_theta_max         67.32
_diffrn_reflns_theta_min         5.00
_diffrn_ambient_temperature      171.4
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0561964000
_diffrn_orient_matrix_UB_12      0.1514827000
_diffrn_orient_matrix_UB_13      -0.0508222000
_diffrn_orient_matrix_UB_21      0.0229270000
_diffrn_orient_matrix_UB_22      0.0696235000
_diffrn_orient_matrix_UB_23      0.1211494000
_diffrn_orient_matrix_UB_31      0.1299501000
_diffrn_orient_matrix_UB_32      0.0530795000
_diffrn_orient_matrix_UB_33      -0.0137215000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3140
_reflns_number_total             3414
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack (1983), 1402 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0946P)²+0.1188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1417
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.d X=CH2 refined with riding coordinates:
 C26(H26A,H26B)
2.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.47446(8) 0.26769(9) 0.85935(7) 0.0390(2) Uani 1 d . . .
O1 O 0.4287(3) 0.1159(3) 0.8408(3) 0.0536(7) Uani 1 d . . .
O2 O 0.4884(3) 0.3589(4) 0.7628(2) 0.0501(7) Uani 1 d . . .
N1 N 0.3854(3) 0.3616(3) 0.9287(3) 0.0364(6) Uani 1 d . . .
C1 C 0.6986(4) 0.3819(4) 0.9860(3) 0.0356(7) Uani 1 d . . .
C2 C 0.8073(4) 0.3615(4) 1.0650(3) 0.0382(8) Uani 1 d . . .
H2 H 0.8590 0.4474 1.0874 0.046 Uiso 1 calc . . R
C3 C 0.8460(4) 0.2203(4) 1.1143(3) 0.0380(8) Uani 1 d . . .
C4 C 0.7681(3) 0.0954(4) 1.0800(3) 0.0408(8) Uani 1 d . . .
H4 H 0.7913 -0.0021 1.1113 0.049 Uiso 1 calc . . R
C5 C 0.6581(4) 0.1124(4) 1.0013(4) 0.0407(8) Uani 1 d . . .
H5 H 0.6069 0.0264 0.9781 0.049 Uiso 1 calc . . R
C6 C 0.6213(3) 0.2545(4) 0.9555(3) 0.0365(8) Uani 1 d . . .
C7 C 0.6673(4) 0.5380(4) 0.9339(4) 0.0483(9) Uani 1 d . . .
H7A H 0.6688 0.5348 0.8520 0.072 Uiso 1 calc . . GR
H7B H 0.7287 0.6119 0.9722 0.072 Uiso 1 calc . . GR
H7C H 0.5842 0.5680 0.9440 0.072 Uiso 1 calc . . GR
C8 C 0.9636(4) 0.2048(5) 1.2021(4) 0.0456(9) Uani 1 d . . .
H8A H 0.9449 0.1614 1.2725 0.068 Uiso 1 calc . . GR
H8B H 1.0019 0.3050 1.2188 0.068 Uiso 1 calc . . GR
H8C H 1.0213 0.1378 1.1727 0.068 Uiso 1 calc . . GR
C9 C 0.3278(3) 0.5086(4) 0.8889(3) 0.0335(7) Uani 1 d . . .
H9A H 0.3248 0.5227 0.8059 0.040 Uiso 1 calc . . R
H9B H 0.3748 0.5939 0.9314 0.040 Uiso 1 calc . . R
C10 C 0.1959(3) 0.4992(3) 0.9136(3) 0.0321(7) Uani 1 d . . .
C11 C 0.2216(3) 0.4039(4) 1.0241(3) 0.0346(7) Uani 1 d . . .
H11A H 0.2603 0.4669 1.0907 0.042 Uiso 1 calc . . R
H11B H 0.1436 0.3593 1.0391 0.042 Uiso 1 calc . . R
C12 C 0.3110(3) 0.2795(4) 1.0017(3) 0.0362(7) Uani 1 d . . .
H12 H 0.2627 0.1956 0.9565 0.043 Uiso 1 calc . . R
C13 C 0.1478(3) 0.6592(3) 0.9300(3) 0.0310(7) Uani 1 d . . .
C14 C 0.0930(3) 0.6967(4) 1.0211(3) 0.0350(7) Uani 1 d . . .
H14 H 0.0836 0.6211 1.0756 0.042 Uiso 1 calc . . R
C15 C 0.0514(4) 0.8440(4) 1.0341(3) 0.0403(8) Uani 1 d . . .
H15 H 0.0141 0.8683 1.0972 0.048 Uiso 1 calc . . R
C16 C 0.3094(4) 0.1431(4) 1.1845(4) 0.0440(9) Uani 1 d . . .
H16 H 0.2554 0.0639 1.1506 0.053 Uiso 1 calc . . R
C17 C 0.0645(4) 0.9546(4) 0.9549(4) 0.0428(8) Uani 1 d . . .
H17 H 0.0364 1.0552 0.9637 0.051 Uiso 1 calc . . R
C18 C 0.1184(4) 0.9186(4) 0.8630(3) 0.0407(8) Uani 1 d . . .
H18 H 0.1279 0.9947 0.8088 0.049 Uiso 1 calc . . R
C19 C 0.1586(4) 0.7724(4) 0.8497(3) 0.0361(8) Uani 1 d . . .
H19 H 0.1939 0.7481 0.7855 0.043 Uiso 1 calc . . R
C1A C 0.1035(3) 0.4117(3) 0.8209(3) 0.0322(7) Uani 1 d . . .
C20 C 0.1359(4) 0.3456(4) 0.7263(3) 0.0377(8) Uani 1 d . . .
H20 H 0.2183 0.3563 0.7139 0.045 Uiso 1 calc . . R
C21 C 0.0480(4) 0.2626(4) 0.6481(4) 0.0464(9) Uani 1 d . . .
H21 H 0.0711 0.2185 0.5827 0.056 Uiso 1 calc . . R
C22 C -0.0715(4) 0.2444(4) 0.6653(4) 0.0466(10) Uani 1 d . . .
H22 H -0.1306 0.1872 0.6127 0.056 Uiso 1 calc . . R
C23 C -0.1044(4) 0.3103(4) 0.7602(4) 0.0475(9) Uani 1 d . . .
H23 H -0.1867 0.2990 0.7729 0.057 Uiso 1 calc . . R
C24 C -0.0185(4) 0.3918(4) 0.8357(3) 0.0401(8) Uani 1 d . . .
H24 H -0.0426 0.4365 0.9005 0.048 Uiso 1 calc . . R
C25 C 0.3895(4) 0.2151(4) 1.1123(3) 0.0421(8) Uani 1 d . . .
H25A H 0.4483 0.1388 1.0931 0.051 Uiso 1 calc . . R
H25B H 0.4387 0.2979 1.1560 0.051 Uiso 1 calc . . R
C26 C 0.3068(5) 0.1790(6) 1.2902(4) 0.0561(11) Uani 1 d . . .
H26A H 0.3592 0.2575 1.3276 0.067 Uiso 1 calc . . R
H26B H 0.2525 0.1268 1.3298 0.067 Uiso 1 calc . . R


_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
S1 O1 1.429(3) . ?
S1 O2 1.436(3) . ?
S1 N1 1.627(3) . ?
S1 C6 1.781(4) . ?
N1 C9 1.476(4) . ?
N1 C12 1.495(5) . ?
C1 C2 1.373(6) . ?
C1 C6 1.409(5) . ?
C1 C7 1.518(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.404(5) . ?
C3 C4 1.402(5) . ?
C3 C8 1.494(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(5) . ?
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 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.536(5) . ?
C10 C11 1.539(5) . ?
C10 C13 1.530(4) . ?
C10 C1A 1.544(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.529(5) . ?
C12 H12 1.0000 . ?
C12 C25 1.529(5) . ?
C13 C14 1.383(5) . ?
C13 C19 1.402(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(5) . ?
C15 H15 0.9500 . ?
C15 C17 1.383(6) . ?
C16 H16 0.9500 . ?
C16 C25 1.490(6) . ?
C16 C26 1.303(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9500 . ?
C1A C20 1.377(5) . ?
C1A C24 1.396(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(6) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?

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
O1 S1 O2 119.36(19) . . ?
O1 S1 N1 108.96(17) . . ?
O1 S1 C6 106.38(18) . . ?
O2 S1 N1 107.16(16) . . ?
O2 S1 C6 108.79(17) . . ?
N1 S1 C6 105.36(16) . . ?
C9 N1 S1 123.0(2) . . ?
C9 N1 C12 111.2(3) . . ?
C12 N1 S1 120.3(2) . . ?
C2 C1 C6 117.8(3) . . ?
C2 C1 C7 119.5(3) . . ?
C6 C1 C7 122.7(4) . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.3(3) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C8 121.2(3) . . ?
C4 C3 C2 117.3(4) . . ?
C4 C3 C8 121.5(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 S1 122.2(3) . . ?
C5 C6 S1 117.6(3) . . ?
C5 C6 C1 120.2(4) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 110.9 . . ?
N1 C9 H9B 110.9 . . ?
N1 C9 C10 104.5(3) . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
C9 C10 C11 100.2(3) . . ?
C9 C10 C1A 113.4(3) . . ?
C11 C10 C1A 108.6(3) . . ?
C13 C10 C9 109.7(3) . . ?
C13 C10 C11 113.6(3) . . ?
C13 C10 C1A 111.0(3) . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 C10 104.8(3) . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
N1 C12 C11 101.5(3) . . ?
N1 C12 H12 109.6 . . ?
N1 C12 C25 113.7(3) . . ?
C11 C12 H12 109.6 . . ?
C11 C12 C25 112.6(3) . . ?
C25 C12 H12 109.6 . . ?
C14 C13 C10 122.4(3) . . ?
C14 C13 C19 118.4(3) . . ?
C19 C13 C10 119.2(3) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C17 C15 C14 119.9(4) . . ?
C17 C15 H15 120.1 . . ?
C25 C16 H16 117.1 . . ?
C26 C16 H16 117.1 . . ?
C26 C16 C25 125.8(4) . . ?
C15 C17 H17 120.1 . . ?
C18 C17 C15 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C13 C19 H19 119.6 . . ?
C18 C19 C13 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C1A C10 123.7(3) . . ?
C20 C1A C24 117.6(3) . . ?
C24 C1A C10 118.7(3) . . ?
C1A C20 H20 119.8 . . ?
C1A C20 C21 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C1A C24 H24 118.9 . . ?
C23 C24 C1A 122.3(4) . . ?
C23 C24 H24 118.9 . . ?
C12 C25 H25A 109.4 . . ?
C12 C25 H25B 109.4 . . ?
C16 C25 C12 111.1(3) . . ?
C16 C25 H25A 109.4 . . ?
C16 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C16 C26 H26A 120.0 . . ?
C16 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?

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
S1 N1 C9 C10 139.7(3) . . . . ?
S1 N1 C12 C11 -166.9(2) . . . . ?
S1 N1 C12 C25 71.9(4) . . . . ?
O1 S1 N1 C9 -127.2(3) . . . . ?
O1 S1 N1 C12 24.5(3) . . . . ?
O1 S1 C6 C1 174.8(3) . . . . ?
O1 S1 C6 C5 -5.7(3) . . . . ?
O2 S1 N1 C9 3.3(3) . . . . ?
O2 S1 N1 C12 155.0(3) . . . . ?
O2 S1 C6 C1 45.0(3) . . . . ?
O2 S1 C6 C5 -135.4(3) . . . . ?
N1 S1 C6 C1 -69.6(3) . . . . ?
N1 S1 C6 C5 109.9(3) . . . . ?
N1 C9 C10 C11 34.0(3) . . . . ?
N1 C9 C10 C13 153.8(3) . . . . ?
N1 C9 C10 C1A -81.5(3) . . . . ?
N1 C12 C25 C16 176.5(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C2 C3 C8 -178.4(3) . . . . ?
C2 C1 C6 S1 176.9(3) . . . . ?
C2 C1 C6 C5 -2.6(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C4 C5 C6 S1 -177.2(3) . . . . ?
C4 C5 C6 C1 2.3(5) . . . . ?
C6 S1 N1 C9 119.0(3) . . . . ?
C6 S1 N1 C12 -89.3(3) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
C7 C1 C2 C3 -177.5(3) . . . . ?
C7 C1 C6 S1 -4.1(5) . . . . ?
C7 C1 C6 C5 176.4(3) . . . . ?
C8 C3 C4 C5 178.1(3) . . . . ?
C9 N1 C12 C11 -12.1(4) . . . . ?
C9 N1 C12 C25 -133.3(3) . . . . ?
C9 C10 C11 C12 -42.5(3) . . . . ?
C9 C10 C13 C14 -132.1(3) . . . . ?
C9 C10 C13 C19 48.4(4) . . . . ?
C9 C10 C1A C20 1.2(4) . . . . ?
C9 C10 C1A C24 178.1(3) . . . . ?
C10 C11 C12 N1 34.0(3) . . . . ?
C10 C11 C12 C25 155.9(3) . . . . ?
C10 C13 C14 C15 179.4(3) . . . . ?
C10 C13 C19 C18 -178.8(3) . . . . ?
C10 C1A C20 C21 177.4(3) . . . . ?
C10 C1A C24 C23 -177.2(3) . . . . ?
C11 C10 C13 C14 -20.9(4) . . . . ?
C11 C10 C13 C19 159.6(3) . . . . ?
C11 C10 C1A C20 -109.2(4) . . . . ?
C11 C10 C1A C24 67.7(4) . . . . ?
C11 C12 C25 C16 61.8(4) . . . . ?
C12 N1 C9 C10 -14.2(4) . . . . ?
C13 C10 C11 C12 -159.4(3) . . . . ?
C13 C10 C1A C20 125.2(3) . . . . ?
C13 C10 C1A C24 -57.8(4) . . . . ?
C13 C14 C15 C17 0.2(6) . . . . ?
C14 C13 C19 C18 1.7(5) . . . . ?
C14 C15 C17 C18 0.2(6) . . . . ?
C15 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C13 -1.4(6) . . . . ?
C19 C13 C14 C15 -1.1(5) . . . . ?
C1A C10 C11 C12 76.6(3) . . . . ?
C1A C10 C13 C14 101.8(4) . . . . ?
C1A C10 C13 C19 -77.7(4) . . . . ?
C1A C20 C21 C22 -0.7(6) . . . . ?
C20 C1A C24 C23 0.0(5) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C22 C23 C24 C1A 0.0(6) . . . . ?
C24 C1A C20 C21 0.4(5) . . . . ?
C26 C16 C25 C12 -123.0(5) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane Hexane'
