# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_F050
_database_code_depnum_ccdc_archive 'CCDC 1547805'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H27 N2 O5.25'
_chemical_formula_weight         439.48

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'

_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                   3.8268(2)
_cell_length_b                   31.4297(12)
_cell_length_c                   17.1304(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.2510(10)
_cell_angle_gamma                90
_cell_volume                     2058.77(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      69.91

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.817
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Microfocusing Source'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31351
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.812
_diffrn_reflns_theta_max         68.231
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3774
_reflns_number_gt                3390
_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. 
 
 The residue peaks were weak and were modelled as mixture of 
 ether and water. Restraints in bond lengths and thermal 
 parameters were applied to the solvent atoms and refinement 
 were kept as isotropic for the solvents.

;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.1810P)²+2.8559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3774
_refine_ls_number_parameters     288
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2815
_refine_ls_wR_factor_gt          0.2745
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.087
_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
O1W O 0.468(10) 0.5529(10) 0.607(2) 0.223(5) Uiso 0.360(9) 1 d . U P A 2
C1S C 0.201(5) 0.5937(7) 0.6332(16) 0.223(5) Uiso 0.640(9) 1 d D U P A -1
H1SA H 0.0975 0.6214 0.6447 0.334 Uiso 0.640(9) 1 calc R U P A -1
H1SB H 0.1147 0.5840 0.5816 0.334 Uiso 0.640(9) 1 calc R U P A -1
H1SC H 0.1359 0.5730 0.6729 0.334 Uiso 0.640(9) 1 calc R U P A -1
C2S C 0.602(5) 0.5979(5) 0.6338(16) 0.223(5) Uiso 0.640(9) 1 d D U P A -1
H2SA H 0.6627 0.6196 0.5946 0.267 Uiso 0.640(9) 1 calc R U P A -1
H2SB H 0.6839 0.6087 0.6857 0.267 Uiso 0.640(9) 1 calc R U P A -1
C3S C 0.802(5) 0.5572(5) 0.6167(17) 0.223(5) Uiso 0.640(9) 1 d D U P A -1
H3SA H 0.7323 0.5356 0.6551 0.267 Uiso 0.640(9) 1 calc R U P A -1
H3SB H 0.7195 0.5470 0.5645 0.267 Uiso 0.640(9) 1 calc R U P A -1
C4S C 1.193(5) 0.5581(7) 0.6178(16) 0.223(5) Uiso 0.640(9) 1 d D U P A -1
H4SA H 1.2763 0.5562 0.6731 0.267 Uiso 0.640(9) 1 calc R U P A -1
H4SB H 1.2627 0.5864 0.5986 0.267 Uiso 0.640(9) 1 calc R U P A -1
C5S C 1.391(5) 0.5253(7) 0.5728(15) 0.223(5) Uiso 0.640(9) 1 d D U P A -1
H5SA H 1.3304 0.5292 0.5166 0.267 Uiso 0.640(9) 1 calc R U P A -1
H5SB H 1.3065 0.4968 0.5877 0.267 Uiso 0.640(9) 1 calc R U P A -1
C6S C 1.792(4) 0.5255(8) 0.5832(16) 0.223(5) Uiso 0.640(9) 1 d D U P A -1
H6SA H 1.8896 0.5029 0.5512 0.334 Uiso 0.640(9) 1 calc R U P A -1
H6SB H 1.8831 0.5531 0.5668 0.334 Uiso 0.640(9) 1 calc R U P A -1
H6SC H 1.8590 0.5205 0.6383 0.334 Uiso 0.640(9) 1 calc R U P A -1
O4 O 0.041(3) 0.6990(3) 0.6428(5) 0.063(3) Uani 0.640(9) 1 d . . P A -1
O4A O 0.181(6) 0.6944(5) 0.6586(10) 0.079(7) Uani 0.360(9) 1 d . . P A 2
N1 N 0.3754(7) 0.75966(8) 0.53974(14) 0.0294(6) Uani 1 1 d . . . . .
N2 N 0.5593(7) 0.71799(8) 0.43830(15) 0.0306(6) Uani 1 1 d . . . . .
O1 O 0.7161(7) 0.95863(7) 0.53986(14) 0.0385(6) Uani 1 1 d . . . . .
H1 H 0.6332 0.9455 0.5776 0.058 Uiso 1 1 calc R U . . .
O2 O 0.3994(7) 0.89766(8) 0.60847(13) 0.0398(6) Uani 1 1 d . . . . .
O3 O 0.0229(7) 0.74958(8) 0.73167(13) 0.0382(6) Uani 1 1 d . . . . .
O5 O 0.9485(7) 0.56035(8) 0.32062(15) 0.0420(6) Uani 1 1 d . . . . .
C1 C 0.6383(8) 0.93746(10) 0.47318(19) 0.0301(7) Uani 1 1 d . . . . .
C2 C 0.7253(8) 0.95648(10) 0.4028(2) 0.0337(7) Uani 1 1 d . . . . .
H2 H 0.8384 0.9834 0.4032 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6477(9) 0.93641(11) 0.3333(2) 0.0365(8) Uani 1 1 d . . . . .
H3 H 0.7109 0.9494 0.2857 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4761(9) 0.89692(11) 0.33139(19) 0.0354(8) Uani 1 1 d . . . . .
H4 H 0.4175 0.8835 0.2829 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3941(8) 0.87794(10) 0.40036(18) 0.0311(7) Uani 1 1 d . . . . .
H5 H 0.2760 0.8513 0.3990 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4801(8) 0.89681(10) 0.47298(17) 0.0277(7) Uani 1 1 d . . . . .
C7 C 0.4032(8) 0.87632(10) 0.54757(18) 0.0292(7) Uani 1 1 d . . . . .
C8 C 0.4476(8) 0.79780(10) 0.50576(17) 0.0272(7) Uani 1 1 d . . . . .
H11 H 0.5512 0.8014 0.4567 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3456(7) 0.83025(10) 0.55418(17) 0.0270(7) Uani 1 1 d . . . . .
C10 C 0.2079(8) 0.81066(11) 0.62132(17) 0.0295(7) Uani 1 1 d . . . . .
H10 H 0.1195 0.8250 0.6652 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2257(8) 0.76781(11) 0.61141(17) 0.0287(7) Uani 1 1 d . . . . .
C12 C 0.1067(9) 0.73386(12) 0.66323(19) 0.0370(8) Uani 1 1 d . . . . .
C13 C -0.0941(10) 0.71941(12) 0.7883(2) 0.0420(9) Uani 1 1 d . . . . .
H13A H -0.2710 0.7007 0.7636 0.063 Uiso 1 1 calc R U . . .
H13B H -0.1958 0.7347 0.8318 0.063 Uiso 1 1 calc R U . . .
H13C H 0.1049 0.7023 0.8079 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4600(8) 0.71987(10) 0.50739(18) 0.0305(7) Uani 1 1 d . . . . .
H14 H 0.4421 0.6947 0.5376 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6617(8) 0.67774(10) 0.40910(18) 0.0296(7) Uani 1 1 d . . . . .
C16 C 0.5935(8) 0.66923(10) 0.33065(18) 0.0312(7) Uani 1 1 d . . . . .
H16 H 0.4855 0.6904 0.2984 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6804(8) 0.63009(11) 0.29817(19) 0.0324(7) Uani 1 1 d . . . . .
H17 H 0.6272 0.6244 0.2446 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8461(8) 0.59957(10) 0.34544(19) 0.0336(7) Uani 1 1 d . . . . .
C19 C 0.9244(9) 0.60839(11) 0.4236(2) 0.0360(8) Uani 1 1 d . . . . .
H19 H 1.0430 0.5878 0.4553 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8312(9) 0.64689(10) 0.45543(19) 0.0341(7) Uani 1 1 d . . . . .
H20 H 0.8825 0.6524 0.5092 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8471(10) 0.54825(12) 0.2428(2) 0.0419(8) Uani 1 1 d . . . . .
H21A H 0.5921 0.5500 0.2358 0.063 Uiso 1 1 calc R U . . .
H21B H 0.9233 0.5190 0.2333 0.063 Uiso 1 1 calc R U . . .
H21C H 0.9562 0.5674 0.2058 0.063 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
C1S C2S 1.540(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.524(10) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.494(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.509(10) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.537(10) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O4 C12 1.176(9) . ?
O4A C12 1.277(16) . ?
N1 C8 1.366(4) . ?
N1 C11 1.399(4) . ?
N1 C14 1.411(4) . ?
N2 C14 1.259(4) . ?
N2 C15 1.421(4) . ?
O1 C1 1.345(4) . ?
O1 H1 0.8400 . ?
O2 C7 1.241(4) . ?
O3 C12 1.323(4) . ?
O3 C13 1.440(4) . ?
O5 C18 1.367(4) . ?
O5 C21 1.425(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.414(5) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.471(4) . ?
C7 C9 1.470(5) . ?
C8 C9 1.380(4) . ?
C8 H11 0.9500 . ?
C9 C10 1.424(4) . ?
C10 C11 1.360(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.471(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 C20 1.396(5) . ?
C16 C17 1.395(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(5) . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 115.7(10) . . ?
C3S C2S H2SA 108.3 . . ?
C1S C2S H2SA 108.3 . . ?
C3S C2S H2SB 108.3 . . ?
C1S C2S H2SB 108.3 . . ?
H2SA C2S H2SB 107.4 . . ?
C4S C3S C2S 119.5(11) . . ?
C4S C3S H3SA 107.4 . . ?
C2S C3S H3SA 107.4 . . ?
C4S C3S H3SB 107.4 . . ?
C2S C3S H3SB 107.4 . . ?
H3SA C3S H3SB 107.0 . . ?
C3S C4S C5S 120.4(11) . . ?
C3S C4S H4SA 107.2 . . ?
C5S C4S H4SA 107.2 . . ?
C3S C4S H4SB 107.2 . . ?
C5S C4S H4SB 107.2 . . ?
H4SA C4S H4SB 106.9 . . ?
C4S C5S C6S 117.4(11) . . ?
C4S C5S H5SA 108.0 . . ?
C6S C5S H5SA 108.0 . . ?
C4S C5S H5SB 108.0 . . ?
C6S C5S H5SB 108.0 . . ?
H5SA C5S H5SB 107.2 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C8 N1 C11 108.1(3) . . ?
C8 N1 C14 123.9(3) . . ?
C11 N1 C14 128.0(3) . . ?
C14 N2 C15 118.1(3) . . ?
C1 O1 H1 109.5 . . ?
C12 O3 C13 116.3(3) . . ?
C18 O5 C21 117.4(3) . . ?
O1 C1 C2 117.9(3) . . ?
O1 C1 C6 122.0(3) . . ?
C2 C1 C6 120.1(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C7 122.4(3) . . ?
C1 C6 C7 119.6(3) . . ?
O2 C7 C9 117.5(3) . . ?
O2 C7 C6 120.2(3) . . ?
C9 C7 C6 122.3(3) . . ?
N1 C8 C9 109.0(3) . . ?
N1 C8 H11 125.5 . . ?
C9 C8 H11 125.5 . . ?
C8 C9 C10 106.8(3) . . ?
C8 C9 C7 129.4(3) . . ?
C10 C9 C7 123.3(3) . . ?
C11 C10 C9 107.8(3) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
C10 C11 N1 108.4(3) . . ?
C10 C11 C12 128.7(3) . . ?
N1 C11 C12 122.9(3) . . ?
O4 C12 O3 123.7(5) . . ?
O4A C12 O3 118.7(8) . . ?
O4 C12 C11 124.4(5) . . ?
O4A C12 C11 126.4(9) . . ?
O3 C12 C11 110.8(3) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 N1 119.6(3) . . ?
N2 C14 H14 120.2 . . ?
N1 C14 H14 120.2 . . ?
C16 C15 C20 118.9(3) . . ?
C16 C15 N2 118.0(3) . . ?
C20 C15 N2 123.1(3) . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
O5 C18 C19 115.2(3) . . ?
O5 C18 C17 124.8(3) . . ?
C19 C18 C17 120.0(3) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1S C2S C3S C4S -179(2) . . . . ?
C2S C3S C4S C5S -156(3) . . . . ?
C3S C4S C5S C6S -174(2) . . . . ?
O1 C1 C2 C3 -179.2(3) . . . . ?
C6 C1 C2 C3 2.0(5) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 C1 3.4(5) . . . . ?
C4 C5 C6 C7 -178.2(3) . . . . ?
O1 C1 C6 C5 177.2(3) . . . . ?
C2 C1 C6 C5 -4.1(4) . . . . ?
O1 C1 C6 C7 -1.2(4) . . . . ?
C2 C1 C6 C7 177.4(3) . . . . ?
C5 C6 C7 O2 -161.6(3) . . . . ?
C1 C6 C7 O2 16.7(4) . . . . ?
C5 C6 C7 C9 21.4(4) . . . . ?
C1 C6 C7 C9 -160.3(3) . . . . ?
C11 N1 C8 C9 -0.2(3) . . . . ?
C14 N1 C8 C9 -177.2(3) . . . . ?
N1 C8 C9 C10 0.6(3) . . . . ?
N1 C8 C9 C7 172.5(3) . . . . ?
O2 C7 C9 C8 -155.7(3) . . . . ?
C6 C7 C9 C8 21.4(5) . . . . ?
O2 C7 C9 C10 15.1(4) . . . . ?
C6 C7 C9 C10 -167.9(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C7 C9 C10 C11 -173.3(3) . . . . ?
C9 C10 C11 N1 0.7(3) . . . . ?
C9 C10 C11 C12 -178.0(3) . . . . ?
C8 N1 C11 C10 -0.3(3) . . . . ?
C14 N1 C11 C10 176.6(3) . . . . ?
C8 N1 C11 C12 178.5(3) . . . . ?
C14 N1 C11 C12 -4.7(5) . . . . ?
C13 O3 C12 O4 12.1(8) . . . . ?
C13 O3 C12 O4A -20.6(13) . . . . ?
C13 O3 C12 C11 -179.3(3) . . . . ?
C10 C11 C12 O4 158.0(7) . . . . ?
N1 C11 C12 O4 -20.5(8) . . . . ?
C10 C11 C12 O4A -167.2(13) . . . . ?
N1 C11 C12 O4A 14.3(13) . . . . ?
C10 C11 C12 O3 -10.6(5) . . . . ?
N1 C11 C12 O3 171.0(3) . . . . ?
C15 N2 C14 N1 176.4(3) . . . . ?
C8 N1 C14 N2 -11.2(5) . . . . ?
C11 N1 C14 N2 172.4(3) . . . . ?
C14 N2 C15 C16 146.3(3) . . . . ?
C14 N2 C15 C20 -34.6(4) . . . . ?
C20 C15 C16 C17 2.1(5) . . . . ?
N2 C15 C16 C17 -178.7(3) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
C21 O5 C18 C19 174.6(3) . . . . ?
C21 O5 C18 C17 -6.6(5) . . . . ?
C16 C17 C18 O5 -179.1(3) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
O5 C18 C19 C20 -179.5(3) . . . . ?
C17 C18 C19 C20 1.7(5) . . . . ?
C18 C19 C20 C15 -1.0(5) . . . . ?
C16 C15 C20 C19 -0.8(5) . . . . ?
N2 C15 C20 C19 -179.9(3) . . . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.096

_shelxl_version_number           2014/6

