# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_wsy-03-119s-Dimer-CH2OH
_database_code_depnum_ccdc_archive 'CCDC 1445081'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H34 N2 O7'
_chemical_formula_weight         438.51

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   6.582(4)
_cell_length_b                   10.854(6)
_cell_length_c                   15.521(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.787(5)
_cell_angle_gamma                90
_cell_volume                     1104.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6147
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.02

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            9094
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.317
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             3645
_reflns_number_gt                3486
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_max     0.867
_reflns_Friedel_fraction_full    0.901

_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 APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  Yadokari-XG

_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)+(0.0520P)²+0.0154P] 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_abs_structure_details 
;
 Flack x determined using 1557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.0(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         3645
_refine_ls_number_parameters     292
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.153
_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
C1 C 0.3864(3) 0.7513(2) 0.24876(15) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.2653(3) 0.6811(2) 0.17339(14) 0.0173(5) Uani 1 1 d . . . . .
H1 H 0.1177 0.6836 0.1842 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3413(4) 0.5446(2) 0.18783(15) 0.0201(5) Uani 1 1 d . . . . .
H2 H 0.2267 0.4887 0.1978 0.024 Uiso 1 1 calc R U . . .
H3 H 0.4108 0.5144 0.1378 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4914(3) 0.5555(2) 0.26929(15) 0.0206(5) Uani 1 1 d . . . . .
H4 H 0.5150 0.4768 0.3021 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6866(3) 0.6204(2) 0.24625(16) 0.0239(5) Uani 1 1 d . . . . .
H5 H 0.7349 0.5870 0.1922 0.029 Uiso 1 1 calc R U . . .
H6 H 0.7967 0.6126 0.2935 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6158(3) 0.7559(2) 0.23452(16) 0.0224(5) Uani 1 1 d . . . . .
H7 H 0.6904 0.8102 0.2776 0.027 Uiso 1 1 calc R U . . .
H8 H 0.6371 0.7861 0.1758 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2491(3) 0.6338(2) 0.37372(15) 0.0213(5) Uani 1 1 d . . . . .
C8 C 0.1583(4) 0.4817(2) 0.48327(16) 0.0279(6) Uani 1 1 d . . . . .
C9 C -0.0697(4) 0.4746(3) 0.4582(2) 0.0415(7) Uani 1 1 d . . . . .
H9 H -0.1245 0.5580 0.4493 0.062 Uiso 1 1 calc R U . . .
H10 H -0.1372 0.4342 0.5045 0.062 Uiso 1 1 calc R U . . .
H11 H -0.0943 0.4271 0.4047 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2454(5) 0.3539(3) 0.50203(19) 0.0376(7) Uani 1 1 d . . . . .
H12 H 0.2074 0.2995 0.4529 0.056 Uiso 1 1 calc R U . . .
H13 H 0.1907 0.3209 0.5541 0.056 Uiso 1 1 calc R U . . .
H14 H 0.3943 0.3590 0.5111 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2132(5) 0.5683(3) 0.55783(18) 0.0405(7) Uani 1 1 d . . . . .
H15 H 0.3619 0.5743 0.5677 0.061 Uiso 1 1 calc R U . . .
H16 H 0.1574 0.5366 0.6101 0.061 Uiso 1 1 calc R U . . .
H17 H 0.1560 0.6500 0.5441 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2862(3) 0.7367(2) 0.08425(15) 0.0171(5) Uani 1 1 d . . . . .
C13 C 0.2176(3) 0.6985(2) -0.07991(14) 0.0179(5) Uani 1 1 d . . . . .
C14 C -0.0149(3) 0.7199(2) -0.09985(14) 0.0188(5) Uani 1 1 d . . . . .
H18 H -0.0462 0.8034 -0.0771 0.023 Uiso 1 1 calc R U . . .
C15 C -0.1120(3) 0.6240(2) -0.04122(15) 0.0202(5) Uani 1 1 d . . . . .
H19 H -0.2006 0.6645 -0.0012 0.024 Uiso 1 1 calc R U . . .
H20 H -0.1927 0.5620 -0.0762 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0760(3) 0.5648(2) 0.00837(14) 0.0184(5) Uani 1 1 d . . . . .
H21 H 0.0491 0.5271 0.0651 0.022 Uiso 1 1 calc R U . . .
C17 C 0.1791(4) 0.4781(2) -0.05312(15) 0.0216(5) Uani 1 1 d . . . . .
H22 H 0.0783 0.4234 -0.0849 0.026 Uiso 1 1 calc R U . . .
H23 H 0.2855 0.4271 -0.0215 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2738(3) 0.5705(2) -0.11515(16) 0.0206(5) Uani 1 1 d . . . . .
H24 H 0.4236 0.5602 -0.1133 0.025 Uiso 1 1 calc R U . . .
H25 H 0.2147 0.5592 -0.1754 0.025 Uiso 1 1 calc R U . . .
C19 C 0.3548(4) 0.8020(2) -0.10604(16) 0.0204(5) Uani 1 1 d . . . . .
H26 H 0.4948 0.7873 -0.0796 0.025 Uiso 1 1 calc R U . . .
H27 H 0.3595 0.8006 -0.1696 0.025 Uiso 1 1 calc R U . . .
C20 C -0.0842(3) 0.7194(2) -0.19541(16) 0.0216(5) Uani 1 1 d . . . . .
C21 C -0.3671(4) 0.6946(3) -0.29722(15) 0.0292(6) Uani 1 1 d . . . . .
H28 H -0.3499 0.7785 -0.3189 0.044 Uiso 1 1 calc R U . . .
H29 H -0.5126 0.6744 -0.3001 0.044 Uiso 1 1 calc R U . . .
H30 H -0.2970 0.6363 -0.3328 0.044 Uiso 1 1 calc R U . . .
N1 N 0.3943(3) 0.65436(17) 0.31787(12) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.2218(3) 0.66931(17) 0.01469(12) 0.0178(4) Uani 1 1 d . . . . .
O1 O 0.0908(3) 0.88790(17) 0.26990(13) 0.0308(4) Uani 1 1 d . . . . .
H33 H 0.063(6) 0.840(4) 0.314(3) 0.060(11) Uiso 1 1 d . . . . .
O2 O 0.1232(3) 0.70982(16) 0.39364(11) 0.0295(4) Uani 1 1 d . . . . .
O3 O 0.2680(3) 0.51935(15) 0.40724(10) 0.0263(4) Uani 1 1 d . . . . .
O4 O 0.3627(2) 0.84060(15) 0.07837(10) 0.0253(4) Uani 1 1 d . . . . .
O5 O 0.2897(2) 0.92065(14) -0.08082(12) 0.0219(4) Uani 1 1 d . . . . .
H34 H 0.312(5) 0.915(3) -0.024(2) 0.043(9) Uiso 1 1 d . . . . .
O6 O 0.0172(3) 0.7486(2) -0.25280(12) 0.0379(5) Uani 1 1 d . . . . .
O7 O -0.2813(2) 0.68698(16) -0.20876(10) 0.0242(4) Uani 1 1 d . . . . .
C22 C 0.3068(4) 0.8772(2) 0.27215(16) 0.0239(5) Uani 1 1 d . . . . .
H31 H 0.3655 0.8986 0.3311 0.029 Uiso 1 1 calc R U . . .
H32 H 0.3570 0.9387 0.2319 0.029 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
C1 N1 1.500(3) . ?
C1 C22 1.519(3) . ?
C1 C6 1.545(3) . ?
C1 C2 1.559(3) . ?
C2 C12 1.526(3) . ?
C2 C3 1.574(3) . ?
C2 H1 1.0000 . ?
C3 C4 1.543(3) . ?
C3 H2 0.9900 . ?
C3 H3 0.9900 . ?
C4 N1 1.486(3) . ?
C4 C5 1.534(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.549(4) . ?
C5 H5 0.9900 . ?
C5 H6 0.9900 . ?
C6 H7 0.9900 . ?
C6 H8 0.9900 . ?
C7 O2 1.227(3) . ?
C7 O3 1.349(3) . ?
C7 N1 1.361(3) . ?
C8 O3 1.491(3) . ?
C8 C11 1.511(4) . ?
C8 C9 1.520(4) . ?
C8 C10 1.520(4) . ?
C9 H9 0.9800 . ?
C9 H10 0.9800 . ?
C9 H11 0.9800 . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
C11 H15 0.9800 . ?
C11 H16 0.9800 . ?
C11 H17 0.9800 . ?
C12 O4 1.241(3) . ?
C12 N2 1.343(3) . ?
C13 N2 1.500(3) . ?
C13 C19 1.518(3) . ?
C13 C18 1.548(3) . ?
C13 C14 1.554(3) . ?
C14 C20 1.515(3) . ?
C14 C15 1.555(3) . ?
C14 H18 1.0000 . ?
C15 C16 1.542(3) . ?
C15 H19 0.9900 . ?
C15 H20 0.9900 . ?
C16 N2 1.484(3) . ?
C16 C17 1.538(3) . ?
C16 H21 1.0000 . ?
C17 C18 1.557(3) . ?
C17 H22 0.9900 . ?
C17 H23 0.9900 . ?
C18 H24 0.9900 . ?
C18 H25 0.9900 . ?
C19 O5 1.422(3) . ?
C19 H26 0.9900 . ?
C19 H27 0.9900 . ?
C20 O6 1.199(3) . ?
C20 O7 1.343(3) . ?
C21 O7 1.443(3) . ?
C21 H28 0.9800 . ?
C21 H29 0.9800 . ?
C21 H30 0.9800 . ?
O1 C22 1.424(3) . ?
O1 H33 0.89(4) . ?
O5 H34 0.88(4) . ?
C22 H31 0.9900 . ?
C22 H32 0.9900 . ?

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 C1 C22 116.9(2) . . ?
N1 C1 C6 98.58(17) . . ?
C22 C1 C6 111.47(19) . . ?
N1 C1 C2 100.29(17) . . ?
C22 C1 C2 117.0(2) . . ?
C6 C1 C2 110.69(19) . . ?
C12 C2 C1 114.06(18) . . ?
C12 C2 C3 116.73(18) . . ?
C1 C2 C3 102.53(17) . . ?
C12 C2 H1 107.7 . . ?
C1 C2 H1 107.7 . . ?
C3 C2 H1 107.7 . . ?
C4 C3 C2 102.63(17) . . ?
C4 C3 H2 111.2 . . ?
C2 C3 H2 111.2 . . ?
C4 C3 H3 111.2 . . ?
C2 C3 H3 111.2 . . ?
H2 C3 H3 109.2 . . ?
N1 C4 C5 100.96(19) . . ?
N1 C4 C3 101.43(17) . . ?
C5 C4 C3 109.62(19) . . ?
N1 C4 H4 114.4 . . ?
C5 C4 H4 114.4 . . ?
C3 C4 H4 114.4 . . ?
C4 C5 C6 102.36(19) . . ?
C4 C5 H5 111.3 . . ?
C6 C5 H5 111.3 . . ?
C4 C5 H6 111.3 . . ?
C6 C5 H6 111.3 . . ?
H5 C5 H6 109.2 . . ?
C1 C6 C5 103.92(18) . . ?
C1 C6 H7 111.0 . . ?
C5 C6 H7 111.0 . . ?
C1 C6 H8 111.0 . . ?
C5 C6 H8 111.0 . . ?
H7 C6 H8 109.0 . . ?
O2 C7 O3 124.4(2) . . ?
O2 C7 N1 125.1(2) . . ?
O3 C7 N1 110.5(2) . . ?
O3 C8 C11 109.6(2) . . ?
O3 C8 C9 110.1(2) . . ?
C11 C8 C9 113.3(2) . . ?
O3 C8 C10 101.6(2) . . ?
C11 C8 C10 111.0(2) . . ?
C9 C8 C10 110.6(2) . . ?
C8 C9 H9 109.5 . . ?
C8 C9 H10 109.5 . . ?
H9 C9 H10 109.5 . . ?
C8 C9 H11 109.5 . . ?
H9 C9 H11 109.5 . . ?
H10 C9 H11 109.5 . . ?
C8 C10 H12 109.5 . . ?
C8 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C8 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
C8 C11 H15 109.5 . . ?
C8 C11 H16 109.5 . . ?
H15 C11 H16 109.5 . . ?
C8 C11 H17 109.5 . . ?
H15 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
O4 C12 N2 122.6(2) . . ?
O4 C12 C2 119.6(2) . . ?
N2 C12 C2 117.83(19) . . ?
N2 C13 C19 117.06(18) . . ?
N2 C13 C18 99.86(17) . . ?
C19 C13 C18 113.88(18) . . ?
N2 C13 C14 99.43(17) . . ?
C19 C13 C14 115.71(18) . . ?
C18 C13 C14 108.93(18) . . ?
C20 C14 C13 113.91(18) . . ?
C20 C14 C15 117.77(19) . . ?
C13 C14 C15 103.25(17) . . ?
C20 C14 H18 107.1 . . ?
C13 C14 H18 107.1 . . ?
C15 C14 H18 107.1 . . ?
C16 C15 C14 102.67(17) . . ?
C16 C15 H19 111.2 . . ?
C14 C15 H19 111.2 . . ?
C16 C15 H20 111.2 . . ?
C14 C15 H20 111.2 . . ?
H19 C15 H20 109.1 . . ?
N2 C16 C17 101.13(17) . . ?
N2 C16 C15 101.65(18) . . ?
C17 C16 C15 108.81(18) . . ?
N2 C16 H21 114.6 . . ?
C17 C16 H21 114.6 . . ?
C15 C16 H21 114.6 . . ?
C16 C17 C18 102.08(18) . . ?
C16 C17 H22 111.4 . . ?
C18 C17 H22 111.4 . . ?
C16 C17 H23 111.4 . . ?
C18 C17 H23 111.4 . . ?
H22 C17 H23 109.2 . . ?
C13 C18 C17 103.88(18) . . ?
C13 C18 H24 111.0 . . ?
C17 C18 H24 111.0 . . ?
C13 C18 H25 111.0 . . ?
C17 C18 H25 111.0 . . ?
H24 C18 H25 109.0 . . ?
O5 C19 C13 113.42(19) . . ?
O5 C19 H26 108.9 . . ?
C13 C19 H26 108.9 . . ?
O5 C19 H27 108.9 . . ?
C13 C19 H27 108.9 . . ?
H26 C19 H27 107.7 . . ?
O6 C20 O7 123.0(2) . . ?
O6 C20 C14 125.9(2) . . ?
O7 C20 C14 111.08(19) . . ?
O7 C21 H28 109.5 . . ?
O7 C21 H29 109.5 . . ?
H28 C21 H29 109.5 . . ?
O7 C21 H30 109.5 . . ?
H28 C21 H30 109.5 . . ?
H29 C21 H30 109.5 . . ?
C7 N1 C4 123.98(19) . . ?
C7 N1 C1 125.88(19) . . ?
C4 N1 C1 97.73(17) . . ?
C12 N2 C16 128.95(18) . . ?
C12 N2 C13 130.59(19) . . ?
C16 N2 C13 97.91(16) . . ?
C22 O1 H33 102(2) . . ?
C7 O3 C8 121.49(19) . . ?
C19 O5 H34 100(2) . . ?
C20 O7 C21 115.33(19) . . ?
O1 C22 C1 115.54(19) . . ?
O1 C22 H31 108.4 . . ?
C1 C22 H31 108.4 . . ?
O1 C22 H32 108.4 . . ?
C1 C22 H32 108.4 . . ?
H31 C22 H32 107.5 . . ?

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
N1 C1 C2 C12 -161.56(17) . . . . ?
C22 C1 C2 C12 70.9(3) . . . . ?
C6 C1 C2 C12 -58.2(2) . . . . ?
N1 C1 C2 C3 -34.4(2) . . . . ?
C22 C1 C2 C3 -161.90(19) . . . . ?
C6 C1 C2 C3 68.9(2) . . . . ?
C12 C2 C3 C4 126.2(2) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C2 C3 C4 N1 33.7(2) . . . . ?
C2 C3 C4 C5 -72.5(2) . . . . ?
N1 C4 C5 C6 -33.0(2) . . . . ?
C3 C4 C5 C6 73.5(2) . . . . ?
N1 C1 C6 C5 35.9(2) . . . . ?
C22 C1 C6 C5 159.3(2) . . . . ?
C2 C1 C6 C5 -68.6(2) . . . . ?
C4 C5 C6 C1 -2.1(2) . . . . ?
C1 C2 C12 O4 -12.4(3) . . . . ?
C3 C2 C12 O4 -131.8(2) . . . . ?
C1 C2 C12 N2 166.95(19) . . . . ?
C3 C2 C12 N2 47.6(3) . . . . ?
N2 C13 C14 C20 -164.91(18) . . . . ?
C19 C13 C14 C20 68.8(2) . . . . ?
C18 C13 C14 C20 -61.0(2) . . . . ?
N2 C13 C14 C15 -36.0(2) . . . . ?
C19 C13 C14 C15 -162.29(19) . . . . ?
C18 C13 C14 C15 67.9(2) . . . . ?
C20 C14 C15 C16 129.44(19) . . . . ?
C13 C14 C15 C16 3.0(2) . . . . ?
C14 C15 C16 N2 31.7(2) . . . . ?
C14 C15 C16 C17 -74.4(2) . . . . ?
N2 C16 C17 C18 -35.3(2) . . . . ?
C15 C16 C17 C18 71.2(2) . . . . ?
N2 C13 C18 C17 32.5(2) . . . . ?
C19 C13 C18 C17 158.06(19) . . . . ?
C14 C13 C18 C17 -71.1(2) . . . . ?
C16 C17 C18 C13 1.4(2) . . . . ?
N2 C13 C19 O5 -70.1(3) . . . . ?
C18 C13 C19 O5 174.0(2) . . . . ?
C14 C13 C19 O5 46.6(3) . . . . ?
C13 C14 C20 O6 -28.7(3) . . . . ?
C15 C14 C20 O6 -149.8(2) . . . . ?
C13 C14 C20 O7 154.25(18) . . . . ?
C15 C14 C20 O7 33.1(3) . . . . ?
O2 C7 N1 C4 -156.0(2) . . . . ?
O3 C7 N1 C4 26.6(3) . . . . ?
O2 C7 N1 C1 -22.6(4) . . . . ?
O3 C7 N1 C1 160.04(19) . . . . ?
C5 C4 N1 C7 -159.8(2) . . . . ?
C3 C4 N1 C7 87.4(2) . . . . ?
C5 C4 N1 C1 56.65(19) . . . . ?
C3 C4 N1 C1 -56.20(19) . . . . ?
C22 C1 N1 C7 41.1(3) . . . . ?
C6 C1 N1 C7 160.6(2) . . . . ?
C2 C1 N1 C7 -86.5(2) . . . . ?
C22 C1 N1 C4 -176.30(19) . . . . ?
C6 C1 N1 C4 -56.86(19) . . . . ?
C2 C1 N1 C4 56.13(19) . . . . ?
O4 C12 N2 C16 -159.8(2) . . . . ?
C2 C12 N2 C16 20.8(3) . . . . ?
O4 C12 N2 C13 -2.1(4) . . . . ?
C2 C12 N2 C13 178.60(19) . . . . ?
C17 C16 N2 C12 -140.0(2) . . . . ?
C15 C16 N2 C12 107.9(2) . . . . ?
C17 C16 N2 C13 56.82(19) . . . . ?
C15 C16 N2 C13 -55.27(19) . . . . ?
C19 C13 N2 C12 18.9(3) . . . . ?
C18 C13 N2 C12 142.3(2) . . . . ?
C14 C13 N2 C12 -106.4(2) . . . . ?
C19 C13 N2 C16 -178.33(19) . . . . ?
C18 C13 N2 C16 -54.95(19) . . . . ?
C14 C13 N2 C16 56.32(18) . . . . ?
O2 C7 O3 C8 -10.4(3) . . . . ?
N1 C7 O3 C8 167.04(19) . . . . ?
C11 C8 O3 C7 -56.5(3) . . . . ?
C9 C8 O3 C7 68.8(3) . . . . ?
C10 C8 O3 C7 -174.0(2) . . . . ?
O6 C20 O7 C21 -2.6(3) . . . . ?
C14 C20 O7 C21 174.56(19) . . . . ?
N1 C1 C22 O1 -79.6(3) . . . . ?
C6 C1 C22 O1 168.1(2) . . . . ?
C2 C1 C22 O1 39.3(3) . . . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-4

