# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_rds624
_database_code_depnum_ccdc_archive 'CCDC 1567005'
_audit_update_record             
;
2017-08-05 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'SK-V-211-2 major'
_chemical_formula_moiety         'C27 H27 N O4, C4 H8 O2'
_chemical_formula_sum            'C31 H35 N O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         517.60

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.8729(4)
_cell_length_b                   11.2262(3)
_cell_length_c                   16.4910(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.9640(13)
_cell_angle_gamma                90
_cell_volume                     2749.76(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    275
_cell_measurement_theta_min      2.6154
_cell_measurement_theta_max      30.3092
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104

_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            94581
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         35.12
_diffrn_reflns_theta_full        35.12
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
reflection 1 0 0 omitted because it was partially blocked by the beamstop.
Mildly large residual density are located near atoms of interstitial solvent.
No evidence of disorder disorder was found.
;

_reflns_number_total             12175
_reflns_number_gt                9610
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1581
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_number_reflns         12175
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+1.2208P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.891
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.63629(5) -0.05050(6) 0.48374(4) 0.01555(13) Uani d . . . 1 . .
O O2 0.58490(5) 0.15223(7) 0.56066(4) 0.01534(13) Uani d . . . 1 . .
O O3 0.22184(5) 0.17390(8) 0.12783(5) 0.01821(14) Uani d . . . 1 . .
O O4 0.21076(5) 0.09559(11) 0.27560(5) 0.0308(2) Uani d . . . 1 . .
N N1 0.58442(5) 0.14179(7) 0.47633(5) 0.01112(13) Uani d . . . 1 . .
C C1 0.51613(6) 0.20878(7) 0.42852(5) 0.00997(14) Uani d . . . 1 . .
H H1 0.4549 0.1815 0.4428 0.012 Uiso calc U . R 1 . .
C C2 0.53566(6) 0.16348(7) 0.34179(5) 0.00934(13) Uani d . . . 1 . .
C C3 0.61989(6) 0.22692(8) 0.31234(6) 0.01155(14) Uani d . . . 1 . .
H H3A 0.6735 0.1966 0.3439 0.014 Uiso calc U . R 1 . .
H H3B 0.6269 0.206 0.2547 0.014 Uiso calc U . R 1 . .
C C4 0.61751(6) 0.36227(8) 0.32004(6) 0.01466(16) Uani d . . . 1 . .
H H4A 0.6732 0.3967 0.2994 0.018 Uiso calc U . R 1 . .
H H4B 0.5655 0.3943 0.287 0.018 Uiso calc U . R 1 . .
C C5 0.60958(6) 0.39706(8) 0.40878(6) 0.01515(16) Uani d . . . 1 . .
H H5A 0.6077 0.4849 0.4135 0.018 Uiso calc U . R 1 . .
H H5B 0.6631 0.3681 0.4412 0.018 Uiso calc U . R 1 . .
C C6 0.52405(6) 0.34367(8) 0.44254(6) 0.01246(15) Uani d . . . 1 . .
H H6 0.5267 0.3579 0.5025 0.015 Uiso calc U . R 1 . .
C C7 0.56191(6) 0.03179(8) 0.35888(5) 0.01206(14) Uani d . . . 1 . .
H H7A 0.5085 -0.0207 0.3525 0.014 Uiso calc U . R 1 . .
H H7B 0.6076 0.0046 0.3214 0.014 Uiso calc U . R 1 . .
C C8 0.59976(6) 0.03088(8) 0.44547(5) 0.01132(14) Uani d . . . 1 . .
C C9 0.67374(7) 0.18205(12) 0.59154(7) 0.0227(2) Uani d . . . 1 . .
H H9A 0.6776 0.172 0.6507 0.034 Uiso calc U . R 1 . .
H H9B 0.6869 0.265 0.578 0.034 Uiso calc U . R 1 . .
H H9C 0.7175 0.1295 0.5671 0.034 Uiso calc U . R 1 . .
C C10 0.44249(6) 0.40179(8) 0.40771(6) 0.01489(16) Uani d . . . 1 . .
C C11 0.37432(7) 0.44776(9) 0.38016(6) 0.01629(17) Uani d . . . 1 . .
C C12 0.29596(7) 0.50131(9) 0.35179(7) 0.01743(17) Uani d . . . 1 . .
C C13 0.22705(7) 0.55240(10) 0.33031(7) 0.01823(18) Uani d . . . 1 . .
C C14 0.14626(6) 0.61805(9) 0.31118(6) 0.01617(17) Uani d . . . 1 . .
C C15 0.06250(7) 0.56997(11) 0.32845(7) 0.02137(19) Uani d . . . 1 . .
H H15 0.059 0.4918 0.3501 0.026 Uiso calc U . R 1 . .
C C16 -0.01534(7) 0.63644(12) 0.31396(8) 0.0256(2) Uani d . . . 1 . .
H H16 -0.0721 0.6035 0.3255 0.031 Uiso calc U . R 1 . .
C C17 -0.01057(8) 0.75073(12) 0.28272(8) 0.0257(2) Uani d . . . 1 . .
H H17 -0.064 0.7962 0.2735 0.031 Uiso calc U . R 1 . .
C C18 0.07231(8) 0.79901(11) 0.26486(8) 0.0248(2) Uani d . . . 1 . .
H H18 0.0754 0.8774 0.2434 0.03 Uiso calc U . R 1 . .
C C19 0.15046(7) 0.73272(10) 0.27836(7) 0.02070(19) Uani d . . . 1 . .
H H19 0.2069 0.7653 0.2653 0.025 Uiso calc U . R 1 . .
C C20 0.45325(6) 0.17291(7) 0.28312(5) 0.00970(13) Uani d . . . 1 . .
C C21 0.45791(6) 0.21430(8) 0.20430(5) 0.01223(15) Uani d . . . 1 . .
H H21 0.514 0.2417 0.1864 0.015 Uiso calc U . R 1 . .
C C22 0.38205(6) 0.21668(8) 0.15047(6) 0.01307(15) Uani d . . . 1 . .
H H22 0.3871 0.2456 0.0968 0.016 Uiso calc U . R 1 . .
C C23 0.29964(6) 0.17708(8) 0.17523(6) 0.01252(15) Uani d . . . 1 . .
C C24 0.29367(6) 0.13581(9) 0.25521(6) 0.01478(16) Uani d . . . 1 . .
C C25 0.36936(6) 0.13325(9) 0.30770(5) 0.01337(15) Uani d . . . 1 . .
H H25 0.3644 0.1041 0.3614 0.016 Uiso calc U . R 1 . .
C C26 0.22784(7) 0.20642(10) 0.04456(6) 0.01979(19) Uani d . . . 1 . .
H H26A 0.2509 0.288 0.0412 0.03 Uiso calc U . R 1 . .
H H26B 0.168 0.2019 0.0169 0.03 Uiso calc U . R 1 . .
H H26C 0.2688 0.1517 0.0185 0.03 Uiso calc U . R 1 . .
C C27 0.18786(8) 0.11500(17) 0.35675(8) 0.0359(3) Uani d . . . 1 . .
H H27A 0.2256 0.0647 0.3932 0.054 Uiso calc U . R 1 . .
H H27B 0.1244 0.0949 0.3623 0.054 Uiso calc U . R 1 . .
H H27C 0.1978 0.1989 0.3709 0.054 Uiso calc U . R 1 . .
O O1S -0.00792(8) 0.81083(13) 0.05570(9) 0.0501(3) Uani d . . . 1 . .
O O2S 0.12522(6) 0.71439(9) 0.06310(7) 0.0313(2) Uani d . . . 1 . .
C C1S 0.07167(9) 0.81341(12) 0.05117(9) 0.0280(2) Uani d . . . 1 . .
C C2S 0.12678(9) 0.92287(13) 0.04103(9) 0.0311(3) Uani d . . . 1 . .
H H2SA 0.1695 0.9094 -0.0013 0.047 Uiso calc U . R 1 . .
H H2SB 0.1599 0.9415 0.0924 0.047 Uiso calc U . R 1 . .
H H2SC 0.0871 0.9897 0.0254 0.047 Uiso calc U . R 1 . .
C C3S 0.07744(10) 0.60424(13) 0.07964(11) 0.0368(3) Uani d . . . 1 . .
H H3SA 0.0335 0.586 0.0342 0.044 Uiso calc U . R 1 . .
H H3SB 0.0443 0.6127 0.1299 0.044 Uiso calc U . R 1 . .
C C4S 0.14528(13) 0.50579(16) 0.08933(12) 0.0462(4) Uani d . . . 1 . .
H H4SA 0.1814 0.5028 0.0414 0.069 Uiso calc U . R 1 . .
H H4SB 0.114 0.4297 0.0952 0.069 Uiso calc U . R 1 . .
H H4SC 0.1847 0.5205 0.1378 0.069 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C8 . 1.2217(11) ?
O2 N1 . 1.3952(10) ?
O2 C9 . 1.4309(13) ?
O3 C23 . 1.3631(11) ?
O3 C26 . 1.4281(13) ?
O4 C24 . 1.3713(12) ?
O4 C27 . 1.4147(15) ?
N1 C8 . 1.3686(12) ?
N1 C1 . 1.4615(11) ?
C1 C6 . 1.5354(12) ?
C1 C2 . 1.5594(12) ?
C1 H1 . 1.0 ?
C2 C20 . 1.5254(12) ?
C2 C3 . 1.5411(12) ?
C2 C7 . 1.5511(12) ?
C3 C4 . 1.5254(13) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.5250(14) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.5365(13) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C10 . 1.4679(13) ?
C6 H6 . 1.0 ?
C7 C8 . 1.5077(12) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.2054(13) ?
C11 C12 . 1.3719(14) ?
C12 C13 . 1.2113(14) ?
C13 C14 . 1.4309(14) ?
C14 C19 . 1.3990(15) ?
C14 C15 . 1.4004(14) ?
C15 C16 . 1.3878(16) ?
C15 H15 . 0.95 ?
C16 C17 . 1.3857(19) ?
C16 H16 . 0.95 ?
C17 C18 . 1.3920(18) ?
C17 H17 . 0.95 ?
C18 C19 . 1.3884(15) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.3856(12) ?
C20 C25 . 1.4041(12) ?
C21 C22 . 1.3993(12) ?
C21 H21 . 0.95 ?
C22 C23 . 1.3850(13) ?
C22 H22 . 0.95 ?
C23 C24 . 1.4051(13) ?
C24 C25 . 1.3844(13) ?
C25 H25 . 0.95 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
O1S C1S . 1.1904(18) ?
O2S C1S . 1.3756(16) ?
O2S C3S . 1.4590(18) ?
C1S C2S . 1.4913(19) ?
C2S H2SA . 0.98 ?
C2S H2SB . 0.98 ?
C2S H2SC . 0.98 ?
C3S C4S . 1.500(2) ?
C3S H3SA . 0.99 ?
C3S H3SB . 0.99 ?
C4S H4SA . 0.98 ?
C4S H4SB . 0.98 ?
C4S H4SC . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 O2 C9 . . 109.36(7) ?
C23 O3 C26 . . 116.83(8) ?
C24 O4 C27 . . 116.41(9) ?
C8 N1 O2 . . 117.05(7) ?
C8 N1 C1 . . 113.08(7) ?
O2 N1 C1 . . 117.51(7) ?
N1 C1 C6 . . 112.37(7) ?
N1 C1 C2 . . 99.77(6) ?
C6 C1 C2 . . 116.31(7) ?
N1 C1 H1 . . 109.3 ?
C6 C1 H1 . . 109.3 ?
C2 C1 H1 . . 109.3 ?
C20 C2 C3 . . 114.05(7) ?
C20 C2 C7 . . 111.58(7) ?
C3 C2 C7 . . 107.26(7) ?
C20 C2 C1 . . 112.17(7) ?
C3 C2 C1 . . 109.35(7) ?
C7 C2 C1 . . 101.61(7) ?
C4 C3 C2 . . 114.29(7) ?
C4 C3 H3A . . 108.7 ?
C2 C3 H3A . . 108.7 ?
C4 C3 H3B . . 108.7 ?
C2 C3 H3B . . 108.7 ?
H3A C3 H3B . . 107.6 ?
C5 C4 C3 . . 109.77(8) ?
C5 C4 H4A . . 109.7 ?
C3 C4 H4A . . 109.7 ?
C5 C4 H4B . . 109.7 ?
C3 C4 H4B . . 109.7 ?
H4A C4 H4B . . 108.2 ?
C4 C5 C6 . . 110.76(7) ?
C4 C5 H5A . . 109.5 ?
C6 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
C6 C5 H5B . . 109.5 ?
H5A C5 H5B . . 108.1 ?
C10 C6 C1 . . 108.91(7) ?
C10 C6 C5 . . 111.57(8) ?
C1 C6 C5 . . 112.87(7) ?
C10 C6 H6 . . 107.8 ?
C1 C6 H6 . . 107.8 ?
C5 C6 H6 . . 107.8 ?
C8 C7 C2 . . 104.87(7) ?
C8 C7 H7A . . 110.8 ?
C2 C7 H7A . . 110.8 ?
C8 C7 H7B . . 110.8 ?
C2 C7 H7B . . 110.8 ?
H7A C7 H7B . . 108.8 ?
O1 C8 N1 . . 124.50(8) ?
O1 C8 C7 . . 128.95(8) ?
N1 C8 C7 . . 106.55(7) ?
O2 C9 H9A . . 109.5 ?
O2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C6 . . 178.46(11) ?
C10 C11 C12 . . 177.79(11) ?
C13 C12 C11 . . 176.56(12) ?
C12 C13 C14 . . 175.24(12) ?
C19 C14 C15 . . 119.43(9) ?
C19 C14 C13 . . 120.36(9) ?
C15 C14 C13 . . 120.15(10) ?
C16 C15 C14 . . 120.04(11) ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C17 C16 C15 . . 120.24(10) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C16 C17 C18 . . 120.14(10) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C19 C18 C17 . . 120.03(11) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C18 C19 C14 . . 120.10(10) ?
C18 C19 H19 . . 120.0 ?
C14 C19 H19 . . 120.0 ?
C21 C20 C25 . . 117.74(8) ?
C21 C20 C2 . . 122.73(7) ?
C25 C20 C2 . . 119.46(8) ?
C20 C21 C22 . . 121.58(8) ?
C20 C21 H21 . . 119.2 ?
C22 C21 H21 . . 119.2 ?
C23 C22 C21 . . 120.25(8) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
O3 C23 C22 . . 125.26(8) ?
O3 C23 C24 . . 115.90(8) ?
C22 C23 C24 . . 118.84(8) ?
O4 C24 C25 . . 123.53(9) ?
O4 C24 C23 . . 116.11(8) ?
C25 C24 C23 . . 120.32(8) ?
C24 C25 C20 . . 121.26(8) ?
C24 C25 H25 . . 119.4 ?
C20 C25 H25 . . 119.4 ?
O3 C26 H26A . . 109.5 ?
O3 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
O3 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
O4 C27 H27A . . 109.5 ?
O4 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O4 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C1S O2S C3S . . 115.32(11) ?
O1S C1S O2S . . 122.80(14) ?
O1S C1S C2S . . 125.54(14) ?
O2S C1S C2S . . 111.37(11) ?
C1S C2S H2SA . . 109.5 ?
C1S C2S H2SB . . 109.5 ?
H2SA C2S H2SB . . 109.5 ?
C1S C2S H2SC . . 109.5 ?
H2SA C2S H2SC . . 109.5 ?
H2SB C2S H2SC . . 109.5 ?
O2S C3S C4S . . 108.25(13) ?
O2S C3S H3SA . . 110.0 ?
C4S C3S H3SA . . 110.0 ?
O2S C3S H3SB . . 110.0 ?
C4S C3S H3SB . . 110.0 ?
H3SA C3S H3SB . . 108.4 ?
C3S C4S H4SA . . 109.5 ?
C3S C4S H4SB . . 109.5 ?
H4SA C4S H4SB . . 109.5 ?
C3S C4S H4SC . . 109.5 ?
H4SA C4S H4SC . . 109.5 ?
H4SB C4S H4SC . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 O2 N1 C8 . . . . 91.77(10) ?
C9 O2 N1 C1 . . . . -128.56(9) ?
C8 N1 C1 C6 . . . . -158.40(8) ?
O2 N1 C1 C6 . . . . 60.40(10) ?
C8 N1 C1 C2 . . . . -34.54(9) ?
O2 N1 C1 C2 . . . . -175.74(7) ?
N1 C1 C2 C20 . . . . 154.98(7) ?
C6 C1 C2 C20 . . . . -83.96(9) ?
N1 C1 C2 C3 . . . . -77.46(8) ?
C6 C1 C2 C3 . . . . 43.61(9) ?
N1 C1 C2 C7 . . . . 35.70(8) ?
C6 C1 C2 C7 . . . . 156.76(7) ?
C20 C2 C3 C4 . . . . 75.72(10) ?
C7 C2 C3 C4 . . . . -160.19(7) ?
C1 C2 C3 C4 . . . . -50.78(10) ?
C2 C3 C4 C5 . . . . 60.09(10) ?
C3 C4 C5 C6 . . . . -58.85(10) ?
N1 C1 C6 C10 . . . . -167.35(8) ?
C2 C1 C6 C10 . . . . 78.56(9) ?
N1 C1 C6 C5 . . . . 68.16(10) ?
C2 C1 C6 C5 . . . . -45.94(10) ?
C4 C5 C6 C10 . . . . -70.62(10) ?
C4 C5 C6 C1 . . . . 52.41(10) ?
C20 C2 C7 C8 . . . . -147.17(7) ?
C3 C2 C7 C8 . . . . 87.25(8) ?
C1 C2 C7 C8 . . . . -27.46(8) ?
O2 N1 C8 O1 . . . . -20.22(13) ?
C1 N1 C8 O1 . . . . -161.61(9) ?
O2 N1 C8 C7 . . . . 158.88(7) ?
C1 N1 C8 C7 . . . . 17.48(10) ?
C2 C7 C8 O1 . . . . -173.10(9) ?
C2 C7 C8 N1 . . . . 7.86(9) ?
C19 C14 C15 C16 . . . . -0.79(17) ?
C13 C14 C15 C16 . . . . 176.47(11) ?
C14 C15 C16 C17 . . . . -0.29(19) ?
C15 C16 C17 C18 . . . . 0.72(19) ?
C16 C17 C18 C19 . . . . -0.05(19) ?
C17 C18 C19 C14 . . . . -1.04(19) ?
C15 C14 C19 C18 . . . . 1.46(17) ?
C13 C14 C19 C18 . . . . -175.80(11) ?
C3 C2 C20 C21 . . . . 11.78(12) ?
C7 C2 C20 C21 . . . . -109.95(9) ?
C1 C2 C20 C21 . . . . 136.80(8) ?
C3 C2 C20 C25 . . . . -171.28(8) ?
C7 C2 C20 C25 . . . . 66.99(10) ?
C1 C2 C20 C25 . . . . -46.27(10) ?
C25 C20 C21 C22 . . . . -0.12(13) ?
C2 C20 C21 C22 . . . . 176.87(8) ?
C20 C21 C22 C23 . . . . -0.05(14) ?
C26 O3 C23 C22 . . . . 4.57(14) ?
C26 O3 C23 C24 . . . . -175.15(9) ?
C21 C22 C23 O3 . . . . -179.11(9) ?
C21 C22 C23 C24 . . . . 0.60(14) ?
C27 O4 C24 C25 . . . . 35.73(18) ?
C27 O4 C24 C23 . . . . -146.60(12) ?
O3 C23 C24 O4 . . . . 1.00(14) ?
C22 C23 C24 O4 . . . . -178.74(10) ?
O3 C23 C24 C25 . . . . 178.74(9) ?
C22 C23 C24 C25 . . . . -0.99(15) ?
O4 C24 C25 C20 . . . . 178.42(10) ?
C23 C24 C25 C20 . . . . 0.85(15) ?
C21 C20 C25 C24 . . . . -0.29(14) ?
C2 C20 C25 C24 . . . . -177.38(9) ?
C3S O2S C1S O1S . . . . 1.6(2) ?
C3S O2S C1S C2S . . . . 175.66(12) ?
C1S O2S C3S C4S . . . . 178.88(13) ?

####################################################################### 
# 
# 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_rds667
_database_code_depnum_ccdc_archive 'CCDC 1567007'
_audit_update_record             
;
2017-08-05 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            SK-V-116-major
_chemical_formula_moiety         'C22 H23 N O2'
_chemical_formula_sum            'C22 H23 N O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         333.41

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3352(7)
_cell_length_b                   10.2282(9)
_cell_length_c                   11.6109(9)
_cell_angle_alpha                70.977(2)
_cell_angle_beta                 69.277(3)
_cell_angle_gamma                63.872(2)
_cell_volume                     911.65(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7324
_cell_measurement_theta_min      2.2640
_cell_measurement_theta_max      29.5210
_cell_measurement_temperature    121.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.092
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356

_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      121.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            27055
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         29.75
_diffrn_reflns_theta_full        29.75
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             5179
_reflns_number_gt                3980
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1038
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_number_reflns         5179
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+0.2729P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 -0.01952(10) 0.17571(9) 0.63364(8) 0.02538(19) Uani d . . . 1 . .
C C1 0.13770(13) 0.42874(12) 0.64168(10) 0.0175(2) Uani d . . . 1 . .
H H1 0.0681 0.5273 0.5999 0.021 Uiso calc U . R 1 . .
C C2 0.05056(14) 0.39440(14) 0.78158(11) 0.0237(2) Uani d . . . 1 . .
H H2A -0.0207 0.4877 0.8128 0.028 Uiso calc U . R 1 . .
H H2B 0.1324 0.3338 0.8324 0.028 Uiso calc U . R 1 . .
O O2 0.19244(10) 0.31650(9) 0.46822(7) 0.02135(18) Uani d . . . 1 . .
N N1 0.13890(11) 0.31034(10) 0.59775(8) 0.01752(19) Uani d . . . 1 . .
C C4 0.01951(13) 0.25426(12) 0.66679(10) 0.0178(2) Uani d . . . 1 . .
C C9 0.41649(13) 0.28301(12) 0.67892(11) 0.0190(2) Uani d . . . 1 . .
C C5 0.33354(15) 0.18515(14) 0.44035(12) 0.0281(3) Uani d . . . 1 . .
H H5A 0.3725 0.1925 0.3491 0.042 Uiso calc U . R 1 . .
H H5B 0.3029 0.0975 0.4795 0.042 Uiso calc U . R 1 . .
H H5C 0.4214 0.1759 0.4734 0.042 Uiso calc U . R 1 . .
C C6 -0.23461(14) 0.40751(14) 0.79407(12) 0.0265(3) Uani d . . . 1 . .
H H6A -0.2921 0.3505 0.7881 0.04 Uiso calc U . R 1 . .
H H6B -0.2403 0.4926 0.7232 0.04 Uiso calc U . R 1 . .
H H6C -0.287 0.4432 0.8732 0.04 Uiso calc U . R 1 . .
C C7 -0.04341(16) 0.17517(14) 0.90093(12) 0.0281(3) Uani d . . . 1 . .
H H7A -0.1041 0.1196 0.8975 0.042 Uiso calc U . R 1 . .
H H7B -0.0917 0.2109 0.98 0.042 Uiso calc U . R 1 . .
H H7C 0.0722 0.11 0.8963 0.042 Uiso calc U . R 1 . .
C C8 0.31343(13) 0.42558(12) 0.61590(10) 0.0165(2) Uani d . . . 1 . .
H H8 0.3632 0.4346 0.5233 0.02 Uiso calc U . R 1 . .
C C22 0.23052(14) 0.70194(13) 0.58258(11) 0.0222(2) Uani d . . . 1 . .
H H22 0.1972 0.7111 0.511 0.027 Uiso calc U . R 1 . .
C C10 0.49116(14) 0.16386(12) 0.73328(11) 0.0197(2) Uani d . . . 1 . .
C C11 0.57484(13) 0.01920(12) 0.80062(10) 0.0176(2) Uani d . . . 1 . .
C C13 0.56142(14) -0.20557(13) 0.95075(11) 0.0226(2) Uani d . . . 1 . .
H H13 0.4986 -0.2629 1.008 0.027 Uiso calc U . R 1 . .
C C12 0.48371(14) -0.06622(13) 0.88518(11) 0.0206(2) Uani d . . . 1 . .
H H12 0.3675 -0.0282 0.8976 0.025 Uiso calc U . R 1 . .
C C3 -0.05379(13) 0.30762(12) 0.79041(10) 0.0188(2) Uani d . . . 1 . .
C C21 0.20885(15) 0.82850(13) 0.61664(12) 0.0263(3) Uani d . . . 1 . .
H H21 0.1587 0.9239 0.5695 0.032 Uiso calc U . R 1 . .
C C17 0.30087(13) 0.56119(12) 0.65251(10) 0.0172(2) Uani d . . . 1 . .
C C16 0.74557(14) -0.03807(13) 0.78326(11) 0.0224(2) Uani d . . . 1 . .
H H16 0.809 0.0188 0.7262 0.027 Uiso calc U . R 1 . .
C C20 0.26002(15) 0.81632(14) 0.71915(13) 0.0278(3) Uani d . . . 1 . .
H H20 0.2457 0.9032 0.7421 0.033 Uiso calc U . R 1 . .
C C18 0.35146(14) 0.54995(13) 0.75562(11) 0.0211(2) Uani d . . . 1 . .
H H18 0.3995 0.4548 0.8042 0.025 Uiso calc U . R 1 . .
C C14 0.73095(15) -0.26187(13) 0.93319(11) 0.0234(2) Uani d . . . 1 . .
H H14 0.7843 -0.3576 0.9784 0.028 Uiso calc U . R 1 . .
C C15 0.82237(14) -0.17814(14) 0.84946(12) 0.0257(3) Uani d . . . 1 . .
H H15 0.9385 -0.217 0.8373 0.031 Uiso calc U . R 1 . .
C C19 0.33205(15) 0.67735(15) 0.78803(12) 0.0269(3) Uani d . . . 1 . .
H H19 0.3685 0.6688 0.8578 0.032 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C4 . 1.2186(14) ?
C1 N1 . 1.4539(14) ?
C1 C2 . 1.5389(16) ?
C1 C8 . 1.5472(14) ?
C1 H1 . 1.0 ?
C2 C3 . 1.5424(16) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
O2 N1 . 1.3963(12) ?
O2 C5 . 1.4380(14) ?
N1 C4 . 1.3582(14) ?
C4 C3 . 1.5208(16) ?
C9 C10 . 1.1963(16) ?
C9 C8 . 1.4678(15) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C3 . 1.5341(15) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C3 . 1.5266(16) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C17 . 1.5245(15) ?
C8 H8 . 1.0 ?
C22 C21 . 1.3854(17) ?
C22 C17 . 1.3949(16) ?
C22 H22 . 0.95 ?
C10 C11 . 1.4391(15) ?
C11 C16 . 1.3969(15) ?
C11 C12 . 1.3983(16) ?
C13 C12 . 1.3821(16) ?
C13 C14 . 1.3868(17) ?
C13 H13 . 0.95 ?
C12 H12 . 0.95 ?
C21 C20 . 1.3834(18) ?
C21 H21 . 0.95 ?
C17 C18 . 1.3900(16) ?
C16 C15 . 1.3874(17) ?
C16 H16 . 0.95 ?
C20 C19 . 1.3820(18) ?
C20 H20 . 0.95 ?
C18 C19 . 1.3913(17) ?
C18 H18 . 0.95 ?
C14 C15 . 1.3859(17) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C19 H19 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 100.55(8) ?
N1 C1 C8 . . 111.89(9) ?
C2 C1 C8 . . 114.98(9) ?
N1 C1 H1 . . 109.7 ?
C2 C1 H1 . . 109.7 ?
C8 C1 H1 . . 109.7 ?
C1 C2 C3 . . 106.35(9) ?
C1 C2 H2A . . 110.5 ?
C3 C2 H2A . . 110.5 ?
C1 C2 H2B . . 110.5 ?
C3 C2 H2B . . 110.5 ?
H2A C2 H2B . . 108.6 ?
N1 O2 C5 . . 110.25(8) ?
C4 N1 O2 . . 119.13(9) ?
C4 N1 C1 . . 115.44(9) ?
O2 N1 C1 . . 116.86(8) ?
O1 C4 N1 . . 125.25(10) ?
O1 C4 C3 . . 127.31(10) ?
N1 C4 C3 . . 107.44(9) ?
C10 C9 C8 . . 175.41(11) ?
O2 C5 H5A . . 109.5 ?
O2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
O2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C3 C6 H6A . . 109.5 ?
C3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C3 C7 H7A . . 109.5 ?
C3 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C3 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C17 . . 114.23(9) ?
C9 C8 C1 . . 110.53(9) ?
C17 C8 C1 . . 108.76(8) ?
C9 C8 H8 . . 107.7 ?
C17 C8 H8 . . 107.7 ?
C1 C8 H8 . . 107.7 ?
C21 C22 C17 . . 120.53(11) ?
C21 C22 H22 . . 119.7 ?
C17 C22 H22 . . 119.7 ?
C9 C10 C11 . . 177.62(12) ?
C16 C11 C12 . . 119.15(10) ?
C16 C11 C10 . . 121.39(10) ?
C12 C11 C10 . . 119.46(10) ?
C12 C13 C14 . . 120.13(11) ?
C12 C13 H13 . . 119.9 ?
C14 C13 H13 . . 119.9 ?
C13 C12 C11 . . 120.48(10) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C4 C3 C7 . . 110.18(9) ?
C4 C3 C6 . . 106.90(9) ?
C7 C3 C6 . . 109.95(10) ?
C4 C3 C2 . . 103.66(9) ?
C7 C3 C2 . . 113.20(10) ?
C6 C3 C2 . . 112.60(10) ?
C20 C21 C22 . . 120.20(11) ?
C20 C21 H21 . . 119.9 ?
C22 C21 H21 . . 119.9 ?
C18 C17 C22 . . 118.89(10) ?
C18 C17 C8 . . 122.39(10) ?
C22 C17 C8 . . 118.68(10) ?
C15 C16 C11 . . 119.90(11) ?
C15 C16 H16 . . 120.0 ?
C11 C16 H16 . . 120.0 ?
C19 C20 C21 . . 119.75(11) ?
C19 C20 H20 . . 120.1 ?
C21 C20 H20 . . 120.1 ?
C17 C18 C19 . . 120.30(11) ?
C17 C18 H18 . . 119.8 ?
C19 C18 H18 . . 119.8 ?
C15 C14 C13 . . 119.82(11) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.51(11) ?
C14 C15 H15 . . 119.7 ?
C16 C15 H15 . . 119.7 ?
C20 C19 C18 . . 120.31(11) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . -24.43(11) ?
C8 C1 C2 C3 . . . . -144.77(9) ?
C5 O2 N1 C4 . . . . -93.24(11) ?
C5 O2 N1 C1 . . . . 120.30(10) ?
C2 C1 N1 C4 . . . . 24.72(12) ?
C8 C1 N1 C4 . . . . 147.24(9) ?
C2 C1 N1 O2 . . . . 172.42(9) ?
C8 C1 N1 O2 . . . . -65.06(12) ?
O2 N1 C4 O1 . . . . 18.78(16) ?
C1 N1 C4 O1 . . . . 165.70(10) ?
O2 N1 C4 C3 . . . . -161.21(8) ?
C1 N1 C4 C3 . . . . -14.29(12) ?
N1 C1 C8 C9 . . . . -59.35(12) ?
C2 C1 C8 C9 . . . . 54.52(12) ?
N1 C1 C8 C17 . . . . 174.49(9) ?
C2 C1 C8 C17 . . . . -71.64(11) ?
C14 C13 C12 C11 . . . . 0.05(17) ?
C16 C11 C12 C13 . . . . -0.03(16) ?
C10 C11 C12 C13 . . . . 179.89(10) ?
O1 C4 C3 C7 . . . . 55.52(15) ?
N1 C4 C3 C7 . . . . -124.49(10) ?
O1 C4 C3 C6 . . . . -63.92(14) ?
N1 C4 C3 C6 . . . . 116.08(10) ?
O1 C4 C3 C2 . . . . 176.93(11) ?
N1 C4 C3 C2 . . . . -3.07(11) ?
C1 C2 C3 C4 . . . . 17.56(11) ?
C1 C2 C3 C7 . . . . 136.92(10) ?
C1 C2 C3 C6 . . . . -97.60(11) ?
C17 C22 C21 C20 . . . . 1.33(18) ?
C21 C22 C17 C18 . . . . -1.10(17) ?
C21 C22 C17 C8 . . . . 176.60(10) ?
C9 C8 C17 C18 . . . . -13.45(14) ?
C1 C8 C17 C18 . . . . 110.54(11) ?
C9 C8 C17 C22 . . . . 168.93(10) ?
C1 C8 C17 C22 . . . . -67.08(12) ?
C12 C11 C16 C15 . . . . 0.09(17) ?
C10 C11 C16 C15 . . . . -179.83(11) ?
C22 C21 C20 C19 . . . . -0.38(18) ?
C22 C17 C18 C19 . . . . -0.05(16) ?
C8 C17 C18 C19 . . . . -177.66(10) ?
C12 C13 C14 C15 . . . . -0.14(18) ?
C13 C14 C15 C16 . . . . 0.20(18) ?
C11 C16 C15 C14 . . . . -0.18(18) ?
C21 C20 C19 C18 . . . . -0.78(18) ?
C17 C18 C19 C20 . . . . 0.99(18) ?

####################################################################### 
# 
# 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_rds625
_database_code_depnum_ccdc_archive 'CCDC 1567006'
_audit_update_record             
;
2017-08-05 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'SK-V-211-2 minor'
_chemical_formula_moiety         '2(C27 H27 N O4), C4 H8 O2'
_chemical_formula_sum            'C58 H62 N2 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         947.09

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3428(7)
_cell_length_b                   16.0861(11)
_cell_length_c                   17.3663(12)
_cell_angle_alpha                65.705(3)
_cell_angle_beta                 73.172(4)
_cell_angle_gamma                89.520(4)
_cell_volume                     2500.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.3280
_cell_measurement_theta_max      30.4612
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.098
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008

_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
reflection 1 0 0  omitted because it was blocked by beamstop. Rigu and SAME
instructions used to stabilize refinement of disordered ethyl acetate solvate.
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            98492
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_full        30.59
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             15311
_reflns_number_gt                11862
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1771
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.097
_refine_ls_number_reflns         15311
_refine_ls_number_parameters     696
_refine_ls_number_restraints     70
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+2.1946P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.14864(12) 0.06430(8) 0.42312(8) 0.0166(2) Uani d . . . 1.0 . .
O O2 0.18174(12) -0.03760(8) 0.58399(8) 0.0163(2) Uani d . . . 1.0 . .
O O3 -0.57148(12) 0.17598(8) 0.75151(9) 0.0209(3) Uani d . . . 1.0 . .
O O4 -0.50992(12) 0.03146(8) 0.72538(9) 0.0222(3) Uani d . . . 1.0 . .
N N1 0.12870(13) 0.04657(9) 0.56441(9) 0.0133(2) Uani d . . . 1.0 . .
C C1 0.02133(15) 0.05484(10) 0.63677(10) 0.0122(3) Uani d . . . 1.0 . .
H H1 -0.0576 0.0068 0.6581 0.015 Uiso calc U . R 1.0 . .
C C2 -0.01820(15) 0.15110(10) 0.58432(10) 0.0116(3) Uani d . . . 1.0 . .
C C3 0.09017(16) 0.22744(11) 0.56759(11) 0.0146(3) Uani d . . . 1.0 . .
H H3A 0.1754 0.2263 0.5237 0.018 Uiso calc U . R 1.0 . .
H H3B 0.0582 0.2878 0.5411 0.018 Uiso calc U . R 1.0 . .
C C4 0.12166(17) 0.21867(11) 0.65108(12) 0.0177(3) Uani d . . . 1.0 . .
H H4A 0.1921 0.2693 0.6353 0.021 Uiso calc U . R 1.0 . .
H H4B 0.0385 0.2236 0.6942 0.021 Uiso calc U . R 1.0 . .
C C5 0.17219(18) 0.12635(12) 0.69346(12) 0.0200(3) Uani d . . . 1.0 . .
H H5A 0.1906 0.1207 0.7481 0.024 Uiso calc U . R 1.0 . .
H H5B 0.2582 0.1229 0.6516 0.024 Uiso calc U . R 1.0 . .
C C6 0.06491(17) 0.04753(11) 0.71651(11) 0.0160(3) Uani d . . . 1.0 . .
H H6 -0.018 0.0527 0.7606 0.019 Uiso calc U . R 1.0 . .
C C7 -0.00369(16) 0.14902(11) 0.49363(10) 0.0137(3) Uani d . . . 1.0 . .
H H7A -0.092 0.1266 0.4929 0.016 Uiso calc U . R 1.0 . .
H H7B 0.0287 0.2111 0.4442 0.016 Uiso calc U . R 1.0 . .
C C8 0.09958(15) 0.08374(10) 0.48562(10) 0.0133(3) Uani d . . . 1.0 . .
C C9 0.32547(17) -0.02165(13) 0.56474(13) 0.0222(3) Uani d . . . 1.0 . .
H H9A 0.3671 0.0196 0.5016 0.033 Uiso calc U . R 1.0 . .
H H9B 0.3632 -0.0802 0.5782 0.033 Uiso calc U . R 1.0 . .
H H9C 0.3448 0.0067 0.6012 0.033 Uiso calc U . R 1.0 . .
C C10 0.10492(18) -0.04359(12) 0.76063(11) 0.0187(3) Uani d . . . 1.0 . .
C C11 0.13623(19) -0.11881(13) 0.79622(12) 0.0210(3) Uani d . . . 1.0 . .
C C12 0.17008(19) -0.20544(13) 0.83722(12) 0.0225(3) Uani d . . . 1.0 . .
C C13 0.1981(2) -0.28158(13) 0.87401(12) 0.0252(4) Uani d . . . 1.0 . .
C C14 0.2327(2) -0.37129(14) 0.91930(14) 0.0296(4) Uani d . . . 1.0 . .
C C15 0.3534(2) -0.39883(15) 0.88168(15) 0.0332(5) Uani d . . . 1.0 . .
H H15 0.4124 -0.3586 0.8246 0.04 Uiso calc U . R 1.0 . .
C C16 0.3878(3) -0.48476(18) 0.9273(2) 0.0506(7) Uani d . . . 1.0 . .
H H16 0.4682 -0.5045 0.9004 0.061 Uiso calc U . R 1.0 . .
C C17 0.3050(4) -0.5418(2) 1.0119(2) 0.0712(11) Uani d . . . 1.0 . .
H H17 0.3301 -0.6001 1.0436 0.085 Uiso calc U . R 1.0 . .
C C18 0.1865(4) -0.5148(2) 1.0506(2) 0.0784(13) Uani d . . . 1.0 . .
H H18 0.131 -0.554 1.1092 0.094 Uiso calc U . R 1.0 . .
C C19 0.1479(3) -0.43019(19) 1.00403(19) 0.0547(8) Uani d . . . 1.0 . .
H H19 0.0644 -0.4126 1.0297 0.066 Uiso calc U . R 1.0 . .
C C20 -0.16327(15) 0.16131(10) 0.63015(10) 0.0117(3) Uani d . . . 1.0 . .
C C21 -0.19861(16) 0.23843(10) 0.64463(10) 0.0136(3) Uani d . . . 1.0 . .
H H21 -0.1296 0.2873 0.6265 0.016 Uiso calc U . R 1.0 . .
C C22 -0.33431(16) 0.24558(11) 0.68547(11) 0.0147(3) Uani d . . . 1.0 . .
H H22 -0.3558 0.2989 0.6948 0.018 Uiso calc U . R 1.0 . .
C C23 -0.43666(16) 0.17574(11) 0.71218(11) 0.0147(3) Uani d . . . 1.0 . .
C C24 -0.40289(16) 0.09691(11) 0.69786(11) 0.0152(3) Uani d . . . 1.0 . .
C C25 -0.26903(16) 0.09077(10) 0.65703(11) 0.0140(3) Uani d . . . 1.0 . .
H H25 -0.2479 0.0378 0.6469 0.017 Uiso calc U . R 1.0 . .
C C26 -0.60942(19) 0.25366(13) 0.76911(13) 0.0247(4) Uani d . . . 1.0 . .
H H26A -0.5827 0.3096 0.7131 0.037 Uiso calc U . R 1.0 . .
H H26B -0.5633 0.2589 0.8092 0.037 Uiso calc U . R 1.0 . .
H H26C -0.7082 0.2457 0.7971 0.037 Uiso calc U . R 1.0 . .
C C27 -0.47670(18) -0.05503(12) 0.72624(14) 0.0227(4) Uani d . . . 1.0 . .
H H27A -0.4332 -0.0473 0.6651 0.034 Uiso calc U . R 1.0 . .
H H27B -0.56 -0.0987 0.7533 0.034 Uiso calc U . R 1.0 . .
H H27C -0.4141 -0.0786 0.7609 0.034 Uiso calc U . R 1.0 . .
O O5 0.42083(13) 0.56417(8) 0.42335(8) 0.0178(2) Uani d . . . 1.0 . .
O O6 0.23903(12) 0.46253(8) 0.58630(8) 0.0171(2) Uani d . . . 1.0 . .
O O7 0.83718(13) 0.67723(8) 0.74236(9) 0.0205(3) Uani d . . . 1.0 . .
O O8 0.80234(14) 0.53297(9) 0.71591(10) 0.0238(3) Uani d . . . 1.0 . .
N N2 0.30920(14) 0.54707(9) 0.56511(9) 0.0142(3) Uani d . . . 1.0 . .
C C28 0.35035(16) 0.55643(10) 0.63579(10) 0.0130(3) Uani d . . . 1.0 . .
H H28 0.4106 0.5087 0.6561 0.016 Uiso calc U . R 1.0 . .
C C29 0.43821(15) 0.65262(10) 0.58146(10) 0.0120(3) Uani d . . . 1.0 . .
C C30 0.34395(16) 0.72896(11) 0.56610(11) 0.0149(3) Uani d . . . 1.0 . .
H H30A 0.4004 0.7894 0.5386 0.018 Uiso calc U . R 1.0 . .
H H30B 0.299 0.7276 0.5234 0.018 Uiso calc U . R 1.0 . .
C C31 0.23435(17) 0.72050(11) 0.65068(12) 0.0180(3) Uani d . . . 1.0 . .
H H31A 0.1774 0.7709 0.6356 0.022 Uiso calc U . R 1.0 . .
H H31B 0.278 0.7262 0.6924 0.022 Uiso calc U . R 1.0 . .
C C32 0.14474(17) 0.62788(12) 0.69534(13) 0.0208(3) Uani d . . . 1.0 . .
H H32A 0.0966 0.6236 0.6552 0.025 Uiso calc U . R 1.0 . .
H H32B 0.0756 0.6225 0.7508 0.025 Uiso calc U . R 1.0 . .
C C33 0.23346(17) 0.54970(11) 0.71681(11) 0.0168(3) Uani d . . . 1.0 . .
H H33 0.2769 0.5563 0.7588 0.02 Uiso calc U . R 1.0 . .
C C34 0.50756(16) 0.64992(11) 0.49077(10) 0.0141(3) Uani d . . . 1.0 . .
H H34A 0.52 0.7118 0.4412 0.017 Uiso calc U . R 1.0 . .
H H34B 0.5976 0.6277 0.4885 0.017 Uiso calc U . R 1.0 . .
C C35 0.41180(16) 0.58408(11) 0.48509(11) 0.0140(3) Uani d . . . 1.0 . .
C C36 0.11107(18) 0.47772(13) 0.57021(14) 0.0249(4) Uani d . . . 1.0 . .
H H36A 0.1266 0.5176 0.5071 0.037 Uiso calc U . R 1.0 . .
H H36B 0.0584 0.5072 0.6064 0.037 Uiso calc U . R 1.0 . .
H H36C 0.0605 0.4187 0.5861 0.037 Uiso calc U . R 1.0 . .
C C37 0.15291(18) 0.45850(12) 0.76421(12) 0.0194(3) Uani d . . . 1.0 . .
C C38 0.08650(18) 0.38422(13) 0.80206(12) 0.0213(3) Uani d . . . 1.0 . .
C C39 0.00992(19) 0.29901(13) 0.84309(12) 0.0221(3) Uani d . . . 1.0 . .
C C40 -0.05766(19) 0.22529(13) 0.87917(12) 0.0233(4) Uani d . . . 1.0 . .
C C41 -0.14533(19) 0.13969(12) 0.92560(12) 0.0229(3) Uani d . . . 1.0 . .
C C42 -0.2160(2) 0.10997(14) 0.88204(13) 0.0270(4) Uani d . . . 1.0 . .
H H42 -0.2016 0.1447 0.8202 0.032 Uiso calc U . R 1.0 . .
C C43 -0.3066(3) 0.03020(16) 0.92894(16) 0.0369(5) Uani d . . . 1.0 . .
H H43 -0.3537 0.0095 0.8993 0.044 Uiso calc U . R 1.0 . .
C C44 -0.3288(3) -0.01997(16) 1.01993(16) 0.0388(5) Uani d . . . 1.0 . .
H H44 -0.392 -0.0744 1.0522 0.047 Uiso calc U . R 1.0 . .
C C45 -0.2597(3) 0.00882(15) 1.06357(14) 0.0358(5) Uani d . . . 1.0 . .
H H45 -0.2754 -0.0258 1.1256 0.043 Uiso calc U . R 1.0 . .
C C46 -0.1678(2) 0.08807(15) 1.01703(13) 0.0323(5) Uani d . . . 1.0 . .
H H46 -0.1197 0.1076 1.047 0.039 Uiso calc U . R 1.0 . .
C C47 0.54145(15) 0.66300(10) 0.62544(10) 0.0123(3) Uani d . . . 1.0 . .
C C48 0.56089(16) 0.73937(11) 0.64099(11) 0.0145(3) Uani d . . . 1.0 . .
H H48 0.5068 0.7878 0.6246 0.017 Uiso calc U . R 1.0 . .
C C49 0.65848(16) 0.74647(11) 0.68026(11) 0.0152(3) Uani d . . . 1.0 . .
H H49 0.6699 0.7994 0.6901 0.018 Uiso calc U . R 1.0 . .
C C50 0.73832(16) 0.67698(11) 0.70478(11) 0.0150(3) Uani d . . . 1.0 . .
C C51 0.72032(17) 0.59893(11) 0.68948(11) 0.0159(3) Uani d . . . 1.0 . .
C C52 0.62380(16) 0.59300(11) 0.65022(11) 0.0148(3) Uani d . . . 1.0 . .
H H52 0.613 0.5403 0.6398 0.018 Uiso calc U . R 1.0 . .
C C53 0.8518(2) 0.75214(13) 0.76472(13) 0.0241(4) Uani d . . . 1.0 . .
H H53A 0.878 0.8099 0.7104 0.036 Uiso calc U . R 1.0 . .
H H53B 0.9222 0.7429 0.7939 0.036 Uiso calc U . R 1.0 . .
H H53C 0.765 0.7549 0.8052 0.036 Uiso calc U . R 1.0 . .
C C54 0.7683(2) 0.44653(12) 0.71754(15) 0.0259(4) Uani d . . . 1.0 . .
H H54A 0.782 0.454 0.6567 0.039 Uiso calc U . R 1.0 . .
H H54B 0.6727 0.4235 0.7532 0.039 Uiso calc U . R 1.0 . .
H H54C 0.8267 0.4026 0.7439 0.039 Uiso calc U . R 1.0 . .
O O1S 0.2715(4) 0.1303(3) 0.1306(3) 0.0438(9) Uani d U P D 0.660(7) A 1
O O2S 0.3973(3) 0.2364(3) -0.0028(3) 0.0476(9) Uani d U P D 0.660(7) A 1
C C1S 0.2821(5) 0.1859(4) 0.0539(4) 0.0410(11) Uani d U P D 0.660(7) A 1
C C2S 0.1676(5) 0.2103(9) 0.0161(4) 0.071(2) Uani d U P D 0.660(7) A 1
H H2SA 0.1662 0.1772 -0.0202 0.106 Uiso calc U P R 0.660(7) A 1
H H2SB 0.1799 0.2767 -0.0211 0.106 Uiso calc U P R 0.660(7) A 1
H H2SC 0.0812 0.1931 0.0646 0.106 Uiso calc U P R 0.660(7) A 1
C C3S 0.5165(4) 0.2230(3) 0.0259(3) 0.0388(10) Uani d U P D 0.660(7) A 1
H H3SA 0.5399 0.1599 0.0382 0.047 Uiso calc U P R 0.660(7) A 1
H H3SB 0.4999 0.232 0.0809 0.047 Uiso calc U P R 0.660(7) A 1
C C4S 0.6279(5) 0.2914(3) -0.0469(3) 0.0479(12) Uani d U P D 0.660(7) A 1
H H4SA 0.6417 0.2826 -0.1012 0.072 Uiso calc U P R 0.660(7) A 1
H H4SB 0.7118 0.2836 -0.0306 0.072 Uiso calc U P R 0.660(7) A 1
H H4SC 0.6043 0.3534 -0.0574 0.072 Uiso calc U P R 0.660(7) A 1
O O1T 0.3320(12) 0.1724(9) 0.0932(7) 0.079(3) Uani d U P D 0.340(7) A 2
O O2T 0.4189(7) 0.2598(7) -0.0509(7) 0.062(2) Uani d U P D 0.340(7) A 2
C C1T 0.3194(15) 0.2242(12) 0.0203(9) 0.070(4) Uani d U P D 0.340(7) A 2
C C2T 0.1817(19) 0.237(3) 0.0064(18) 0.168(16) Uani d U P D 0.340(7) A 2
H H2TA 0.1206 0.179 0.0431 0.252 Uiso calc U P R 0.340(7) A 2
H H2TB 0.1917 0.2549 -0.0564 0.252 Uiso calc U P R 0.340(7) A 2
H H2TC 0.1434 0.285 0.0235 0.252 Uiso calc U P R 0.340(7) A 2
C C3T 0.5526(8) 0.2354(7) -0.0426(6) 0.052(2) Uani d U P D 0.340(7) A 2
H H3TA 0.6181 0.2497 -0.1021 0.063 Uiso calc U P R 0.340(7) A 2
H H3TB 0.5456 0.1686 -0.0051 0.063 Uiso calc U P R 0.340(7) A 2
C C4T 0.6016(18) 0.2886(14) -0.0014(16) 0.120(8) Uani d U P D 0.340(7) A 2
H H4TA 0.6004 0.3544 -0.0358 0.18 Uiso calc U P R 0.340(7) A 2
H H4TB 0.6948 0.2772 -0.0011 0.18 Uiso calc U P R 0.340(7) A 2
H H4TC 0.5419 0.2693 0.0599 0.18 Uiso calc U P R 0.340(7) A 2


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C8 . 1.2211(19) ?
O2 N1 . 1.4023(16) ?
O2 C9 . 1.427(2) ?
O3 C23 . 1.3644(19) ?
O3 C26 . 1.430(2) ?
O4 C24 . 1.3644(19) ?
O4 C27 . 1.425(2) ?
N1 C8 . 1.372(2) ?
N1 C1 . 1.469(2) ?
C1 C6 . 1.537(2) ?
C1 C2 . 1.562(2) ?
C1 H1 . 1.0 ?
C2 C20 . 1.524(2) ?
C2 C3 . 1.546(2) ?
C2 C7 . 1.552(2) ?
C3 C4 . 1.527(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.526(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.532(2) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C10 . 1.468(2) ?
C6 H6 . 1.0 ?
C7 C8 . 1.509(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.202(3) ?
C11 C12 . 1.375(3) ?
C12 C13 . 1.204(3) ?
C13 C14 . 1.431(3) ?
C14 C15 . 1.393(3) ?
C14 C19 . 1.397(3) ?
C15 C16 . 1.385(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.382(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.378(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.392(4) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.390(2) ?
C20 C25 . 1.411(2) ?
C21 C22 . 1.405(2) ?
C21 H21 . 0.95 ?
C22 C23 . 1.380(2) ?
C22 H22 . 0.95 ?
C23 C24 . 1.412(2) ?
C24 C25 . 1.384(2) ?
C25 H25 . 0.95 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
O5 C35 . 1.2186(19) ?
O6 N2 . 1.4005(17) ?
O6 C36 . 1.429(2) ?
O7 C50 . 1.3637(19) ?
O7 C53 . 1.431(2) ?
O8 C51 . 1.3659(19) ?
O8 C54 . 1.424(2) ?
N2 C35 . 1.374(2) ?
N2 C28 . 1.472(2) ?
C28 C33 . 1.531(2) ?
C28 C29 . 1.561(2) ?
C28 H28 . 1.0 ?
C29 C47 . 1.527(2) ?
C29 C30 . 1.546(2) ?
C29 C34 . 1.549(2) ?
C30 C31 . 1.528(2) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.528(2) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.535(2) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C37 . 1.468(2) ?
C33 H33 . 1.0 ?
C34 C35 . 1.508(2) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.199(3) ?
C38 C39 . 1.379(3) ?
C39 C40 . 1.199(3) ?
C40 C41 . 1.432(3) ?
C41 C42 . 1.399(3) ?
C41 C46 . 1.403(3) ?
C42 C43 . 1.381(3) ?
C42 H42 . 0.95 ?
C43 C44 . 1.394(3) ?
C43 H43 . 0.95 ?
C44 C45 . 1.381(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.382(3) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C47 C48 . 1.390(2) ?
C47 C52 . 1.406(2) ?
C48 C49 . 1.401(2) ?
C48 H48 . 0.95 ?
C49 C50 . 1.382(2) ?
C49 H49 . 0.95 ?
C50 C51 . 1.410(2) ?
C51 C52 . 1.385(2) ?
C52 H52 . 0.95 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
O1S C1S . 1.234(6) ?
O2S C1S . 1.314(6) ?
O2S C3S . 1.442(5) ?
C1S C2S . 1.490(5) ?
C2S H2SA . 0.98 ?
C2S H2SB . 0.98 ?
C2S H2SC . 0.98 ?
C3S C4S . 1.473(6) ?
C3S H3SA . 0.99 ?
C3S H3SB . 0.99 ?
C4S H4SA . 0.98 ?
C4S H4SB . 0.98 ?
C4S H4SC . 0.98 ?
O1T C1T . 1.240(13) ?
O2T C1T . 1.267(13) ?
O2T C3T . 1.466(10) ?
C1T C2T . 1.511(15) ?
C2T H2TA . 0.98 ?
C2T H2TB . 0.98 ?
C2T H2TC . 0.98 ?
C3T C4T . 1.492(12) ?
C3T H3TA . 0.99 ?
C3T H3TB . 0.99 ?
C4T H4TA . 0.98 ?
C4T H4TB . 0.98 ?
C4T H4TC . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 O2 C9 . . 109.08(12) ?
C23 O3 C26 . . 117.36(13) ?
C24 O4 C27 . . 116.38(13) ?
C8 N1 O2 . . 115.72(12) ?
C8 N1 C1 . . 111.75(12) ?
O2 N1 C1 . . 117.15(12) ?
N1 C1 C6 . . 115.16(13) ?
N1 C1 C2 . . 99.93(12) ?
C6 C1 C2 . . 114.05(12) ?
N1 C1 H1 . . 109.1 ?
C6 C1 H1 . . 109.1 ?
C2 C1 H1 . . 109.1 ?
C20 C2 C3 . . 113.99(12) ?
C20 C2 C7 . . 111.89(12) ?
C3 C2 C7 . . 107.70(12) ?
C20 C2 C1 . . 111.43(12) ?
C3 C2 C1 . . 109.65(12) ?
C7 C2 C1 . . 101.41(11) ?
C4 C3 C2 . . 114.13(13) ?
C4 C3 H3A . . 108.7 ?
C2 C3 H3A . . 108.7 ?
C4 C3 H3B . . 108.7 ?
C2 C3 H3B . . 108.7 ?
H3A C3 H3B . . 107.6 ?
C5 C4 C3 . . 110.13(13) ?
C5 C4 H4A . . 109.6 ?
C3 C4 H4A . . 109.6 ?
C5 C4 H4B . . 109.6 ?
C3 C4 H4B . . 109.6 ?
H4A C4 H4B . . 108.1 ?
C4 C5 C6 . . 110.04(13) ?
C4 C5 H5A . . 109.7 ?
C6 C5 H5A . . 109.7 ?
C4 C5 H5B . . 109.7 ?
C6 C5 H5B . . 109.7 ?
H5A C5 H5B . . 108.2 ?
C10 C6 C5 . . 112.91(14) ?
C10 C6 C1 . . 110.97(13) ?
C5 C6 C1 . . 113.39(14) ?
C10 C6 H6 . . 106.3 ?
C5 C6 H6 . . 106.3 ?
C1 C6 H6 . . 106.3 ?
C8 C7 C2 . . 104.89(12) ?
C8 C7 H7A . . 110.8 ?
C2 C7 H7A . . 110.8 ?
C8 C7 H7B . . 110.8 ?
C2 C7 H7B . . 110.8 ?
H7A C7 H7B . . 108.8 ?
O1 C8 N1 . . 124.59(15) ?
O1 C8 C7 . . 128.40(15) ?
N1 C8 C7 . . 107.00(13) ?
O2 C9 H9A . . 109.5 ?
O2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C6 . . 178.87(18) ?
C10 C11 C12 . . 179.1(2) ?
C13 C12 C11 . . 179.1(2) ?
C12 C13 C14 . . 178.4(2) ?
C15 C14 C19 . . 119.5(2) ?
C15 C14 C13 . . 120.67(19) ?
C19 C14 C13 . . 119.7(2) ?
C16 C15 C14 . . 120.2(2) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C17 C16 C15 . . 119.9(2) ?
C17 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C18 C17 C16 . . 120.5(2) ?
C18 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C17 C18 C19 . . 120.1(3) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C18 C19 C14 . . 119.7(2) ?
C18 C19 H19 . . 120.2 ?
C14 C19 H19 . . 120.2 ?
C21 C20 C25 . . 117.53(14) ?
C21 C20 C2 . . 123.40(13) ?
C25 C20 C2 . . 119.04(13) ?
C20 C21 C22 . . 121.34(14) ?
C20 C21 H21 . . 119.3 ?
C22 C21 H21 . . 119.3 ?
C23 C22 C21 . . 120.56(14) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
O3 C23 C22 . . 125.37(14) ?
O3 C23 C24 . . 115.66(14) ?
C22 C23 C24 . . 118.96(14) ?
O4 C24 C25 . . 124.59(14) ?
O4 C24 C23 . . 115.35(14) ?
C25 C24 C23 . . 120.05(14) ?
C24 C25 C20 . . 121.54(14) ?
C24 C25 H25 . . 119.2 ?
C20 C25 H25 . . 119.2 ?
O3 C26 H26A . . 109.5 ?
O3 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
O3 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
O4 C27 H27A . . 109.5 ?
O4 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O4 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N2 O6 C36 . . 108.95(12) ?
C50 O7 C53 . . 117.14(13) ?
C51 O8 C54 . . 116.50(13) ?
C35 N2 O6 . . 115.70(12) ?
C35 N2 C28 . . 111.48(12) ?
O6 N2 C28 . . 117.26(12) ?
N2 C28 C33 . . 115.51(13) ?
N2 C28 C29 . . 99.98(12) ?
C33 C28 C29 . . 114.00(12) ?
N2 C28 H28 . . 109.0 ?
C33 C28 H28 . . 109.0 ?
C29 C28 H28 . . 109.0 ?
C47 C29 C30 . . 114.01(12) ?
C47 C29 C34 . . 112.21(12) ?
C30 C29 C34 . . 107.67(12) ?
C47 C29 C28 . . 110.99(12) ?
C30 C29 C28 . . 109.66(12) ?
C34 C29 C28 . . 101.54(12) ?
C31 C30 C29 . . 114.13(13) ?
C31 C30 H30A . . 108.7 ?
C29 C30 H30A . . 108.7 ?
C31 C30 H30B . . 108.7 ?
C29 C30 H30B . . 108.7 ?
H30A C30 H30B . . 107.6 ?
C30 C31 C32 . . 110.42(13) ?
C30 C31 H31A . . 109.6 ?
C32 C31 H31A . . 109.6 ?
C30 C31 H31B . . 109.6 ?
C32 C31 H31B . . 109.6 ?
H31A C31 H31B . . 108.1 ?
C31 C32 C33 . . 109.60(14) ?
C31 C32 H32A . . 109.8 ?
C33 C32 H32A . . 109.8 ?
C31 C32 H32B . . 109.8 ?
C33 C32 H32B . . 109.8 ?
H32A C32 H32B . . 108.2 ?
C37 C33 C28 . . 111.58(14) ?
C37 C33 C32 . . 112.52(14) ?
C28 C33 C32 . . 113.52(14) ?
C37 C33 H33 . . 106.2 ?
C28 C33 H33 . . 106.2 ?
C32 C33 H33 . . 106.2 ?
C35 C34 C29 . . 105.00(12) ?
C35 C34 H34A . . 110.7 ?
C29 C34 H34A . . 110.7 ?
C35 C34 H34B . . 110.7 ?
C29 C34 H34B . . 110.7 ?
H34A C34 H34B . . 108.8 ?
O5 C35 N2 . . 124.55(15) ?
O5 C35 C34 . . 128.33(15) ?
N2 C35 C34 . . 107.11(13) ?
O6 C36 H36A . . 109.5 ?
O6 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
O6 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 C33 . . 179.19(19) ?
C37 C38 C39 . . 178.2(2) ?
C40 C39 C38 . . 179.4(2) ?
C39 C40 C41 . . 176.1(2) ?
C42 C41 C46 . . 119.51(17) ?
C42 C41 C40 . . 120.61(17) ?
C46 C41 C40 . . 119.75(18) ?
C43 C42 C41 . . 119.99(18) ?
C43 C42 H42 . . 120.0 ?
C41 C42 H42 . . 120.0 ?
C42 C43 C44 . . 119.9(2) ?
C42 C43 H43 . . 120.1 ?
C44 C43 H43 . . 120.1 ?
C45 C44 C43 . . 120.6(2) ?
C45 C44 H44 . . 119.7 ?
C43 C44 H44 . . 119.7 ?
C44 C45 C46 . . 120.0(2) ?
C44 C45 H45 . . 120.0 ?
C46 C45 H45 . . 120.0 ?
C45 C46 C41 . . 120.07(19) ?
C45 C46 H46 . . 120.0 ?
C41 C46 H46 . . 120.0 ?
C48 C47 C52 . . 117.60(14) ?
C48 C47 C29 . . 123.45(13) ?
C52 C47 C29 . . 118.93(13) ?
C47 C48 C49 . . 121.40(14) ?
C47 C48 H48 . . 119.3 ?
C49 C48 H48 . . 119.3 ?
C50 C49 C48 . . 120.47(14) ?
C50 C49 H49 . . 119.8 ?
C48 C49 H49 . . 119.8 ?
O7 C50 C49 . . 125.37(14) ?
O7 C50 C51 . . 115.60(14) ?
C49 C50 C51 . . 119.03(14) ?
O8 C51 C52 . . 124.46(14) ?
O8 C51 C50 . . 115.65(14) ?
C52 C51 C50 . . 119.89(14) ?
C51 C52 C47 . . 121.61(14) ?
C51 C52 H52 . . 119.2 ?
C47 C52 H52 . . 119.2 ?
O7 C53 H53A . . 109.5 ?
O7 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
O7 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
O8 C54 H54A . . 109.5 ?
O8 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
O8 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C1S O2S C3S . . 117.8(4) ?
O1S C1S O2S . . 122.9(4) ?
O1S C1S C2S . . 125.5(5) ?
O2S C1S C2S . . 111.5(5) ?
C1S C2S H2SA . . 109.5 ?
C1S C2S H2SB . . 109.5 ?
H2SA C2S H2SB . . 109.5 ?
C1S C2S H2SC . . 109.5 ?
H2SA C2S H2SC . . 109.5 ?
H2SB C2S H2SC . . 109.5 ?
O2S C3S C4S . . 106.8(4) ?
O2S C3S H3SA . . 110.4 ?
C4S C3S H3SA . . 110.4 ?
O2S C3S H3SB . . 110.4 ?
C4S C3S H3SB . . 110.4 ?
H3SA C3S H3SB . . 108.6 ?
C3S C4S H4SA . . 109.5 ?
C3S C4S H4SB . . 109.5 ?
H4SA C4S H4SB . . 109.5 ?
C3S C4S H4SC . . 109.5 ?
H4SA C4S H4SC . . 109.5 ?
H4SB C4S H4SC . . 109.5 ?
C1T O2T C3T . . 115.7(10) ?
O1T C1T O2T . . 123.2(12) ?
O1T C1T C2T . . 122.0(16) ?
O2T C1T C2T . . 114.0(14) ?
C1T C2T H2TA . . 109.5 ?
C1T C2T H2TB . . 109.5 ?
H2TA C2T H2TB . . 109.5 ?
C1T C2T H2TC . . 109.5 ?
H2TA C2T H2TC . . 109.5 ?
H2TB C2T H2TC . . 109.5 ?
O2T C3T C4T . . 109.2(9) ?
O2T C3T H3TA . . 109.8 ?
C4T C3T H3TA . . 109.8 ?
O2T C3T H3TB . . 109.8 ?
C4T C3T H3TB . . 109.8 ?
H3TA C3T H3TB . . 108.3 ?
C3T C4T H4TA . . 109.5 ?
C3T C4T H4TB . . 109.5 ?
H4TA C4T H4TB . . 109.5 ?
C3T C4T H4TC . . 109.5 ?
H4TA C4T H4TC . . 109.5 ?
H4TB C4T H4TC . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 O2 N1 C8 . . . . 101.72(16) ?
C9 O2 N1 C1 . . . . -123.10(15) ?
C8 N1 C1 C6 . . . . -159.34(13) ?
O2 N1 C1 C6 . . . . 63.80(17) ?
C8 N1 C1 C2 . . . . -36.70(15) ?
O2 N1 C1 C2 . . . . -173.57(11) ?
N1 C1 C2 C20 . . . . 155.69(12) ?
C6 C1 C2 C20 . . . . -80.90(16) ?
N1 C1 C2 C3 . . . . -77.17(14) ?
C6 C1 C2 C3 . . . . 46.25(17) ?
N1 C1 C2 C7 . . . . 36.50(13) ?
C6 C1 C2 C7 . . . . 159.91(13) ?
C20 C2 C3 C4 . . . . 74.21(17) ?
C7 C2 C3 C4 . . . . -161.02(13) ?
C1 C2 C3 C4 . . . . -51.49(17) ?
C2 C3 C4 C5 . . . . 58.78(18) ?
C3 C4 C5 C6 . . . . -58.20(18) ?
C4 C5 C6 C10 . . . . -177.89(14) ?
C4 C5 C6 C1 . . . . 54.79(19) ?
N1 C1 C6 C10 . . . . -63.35(18) ?
C2 C1 C6 C10 . . . . -178.06(13) ?
N1 C1 C6 C5 . . . . 64.97(17) ?
C2 C1 C6 C5 . . . . -49.74(18) ?
C20 C2 C7 C8 . . . . -145.36(12) ?
C3 C2 C7 C8 . . . . 88.62(14) ?
C1 C2 C7 C8 . . . . -26.49(14) ?
O2 N1 C8 O1 . . . . -21.0(2) ?
C1 N1 C8 O1 . . . . -158.49(14) ?
O2 N1 C8 C7 . . . . 157.81(12) ?
C1 N1 C8 C7 . . . . 20.29(16) ?
C2 C7 C8 O1 . . . . -175.77(15) ?
C2 C7 C8 N1 . . . . 5.52(16) ?
C19 C14 C15 C16 . . . . 1.3(4) ?
C13 C14 C15 C16 . . . . 178.1(2) ?
C14 C15 C16 C17 . . . . -2.8(5) ?
C15 C16 C17 C18 . . . . 1.6(6) ?
C16 C17 C18 C19 . . . . 1.1(7) ?
C17 C18 C19 C14 . . . . -2.5(6) ?
C15 C14 C19 C18 . . . . 1.4(5) ?
C13 C14 C19 C18 . . . . -175.4(3) ?
C3 C2 C20 C21 . . . . 8.6(2) ?
C7 C2 C20 C21 . . . . -113.91(16) ?
C1 C2 C20 C21 . . . . 133.34(15) ?
C3 C2 C20 C25 . . . . -173.60(14) ?
C7 C2 C20 C25 . . . . 63.90(18) ?
C1 C2 C20 C25 . . . . -48.84(18) ?
C25 C20 C21 C22 . . . . 0.7(2) ?
C2 C20 C21 C22 . . . . 178.59(14) ?
C20 C21 C22 C23 . . . . -0.2(2) ?
C26 O3 C23 C22 . . . . -2.1(2) ?
C26 O3 C23 C24 . . . . 178.53(15) ?
C21 C22 C23 O3 . . . . -179.32(15) ?
C21 C22 C23 C24 . . . . 0.0(2) ?
C27 O4 C24 C25 . . . . 11.8(2) ?
C27 O4 C24 C23 . . . . -169.34(16) ?
O3 C23 C24 O4 . . . . 0.0(2) ?
C22 C23 C24 O4 . . . . -179.42(15) ?
O3 C23 C24 C25 . . . . 178.94(15) ?
C22 C23 C24 C25 . . . . -0.5(2) ?
O4 C24 C25 C20 . . . . 179.92(15) ?
C23 C24 C25 C20 . . . . 1.1(2) ?
C21 C20 C25 C24 . . . . -1.2(2) ?
C2 C20 C25 C24 . . . . -179.13(15) ?
C36 O6 N2 C35 . . . . -102.43(16) ?
C36 O6 N2 C28 . . . . 122.73(15) ?
C35 N2 C28 C33 . . . . 159.28(13) ?
O6 N2 C28 C33 . . . . -64.08(17) ?
C35 N2 C28 C29 . . . . 36.50(15) ?
O6 N2 C28 C29 . . . . 173.13(12) ?
N2 C28 C29 C47 . . . . -155.79(12) ?
C33 C28 C29 C47 . . . . 80.36(16) ?
N2 C28 C29 C30 . . . . 77.34(14) ?
C33 C28 C29 C30 . . . . -46.51(17) ?
N2 C28 C29 C34 . . . . -36.35(14) ?
C33 C28 C29 C34 . . . . -160.20(13) ?
C47 C29 C30 C31 . . . . -74.01(17) ?
C34 C29 C30 C31 . . . . 160.81(13) ?
C28 C29 C30 C31 . . . . 51.13(17) ?
C29 C30 C31 C32 . . . . -58.39(18) ?
C30 C31 C32 C33 . . . . 57.97(18) ?
N2 C28 C33 C37 . . . . 63.88(18) ?
C29 C28 C33 C37 . . . . 178.88(13) ?
N2 C28 C33 C32 . . . . -64.54(18) ?
C29 C28 C33 C32 . . . . 50.46(18) ?
C31 C32 C33 C37 . . . . 176.95(15) ?
C31 C32 C33 C28 . . . . -55.12(19) ?
C47 C29 C34 C35 . . . . 144.92(13) ?
C30 C29 C34 C35 . . . . -88.83(14) ?
C28 C29 C34 C35 . . . . 26.35(15) ?
O6 N2 C35 O5 . . . . 21.3(2) ?
C28 N2 C35 O5 . . . . 158.65(15) ?
O6 N2 C35 C34 . . . . -157.60(12) ?
C28 N2 C35 C34 . . . . -20.24(17) ?
C29 C34 C35 O5 . . . . 175.78(15) ?
C29 C34 C35 N2 . . . . -5.38(16) ?
C46 C41 C42 C43 . . . . -0.3(3) ?
C40 C41 C42 C43 . . . . -176.0(2) ?
C41 C42 C43 C44 . . . . 0.8(4) ?
C42 C43 C44 C45 . . . . -0.8(4) ?
C43 C44 C45 C46 . . . . 0.1(4) ?
C44 C45 C46 C41 . . . . 0.5(4) ?
C42 C41 C46 C45 . . . . -0.4(3) ?
C40 C41 C46 C45 . . . . 175.4(2) ?
C30 C29 C47 C48 . . . . -7.3(2) ?
C34 C29 C47 C48 . . . . 115.48(16) ?
C28 C29 C47 C48 . . . . -131.69(15) ?
C30 C29 C47 C52 . . . . 174.10(14) ?
C34 C29 C47 C52 . . . . -63.17(18) ?
C28 C29 C47 C52 . . . . 49.66(18) ?
C52 C47 C48 C49 . . . . -0.3(2) ?
C29 C47 C48 C49 . . . . -178.94(15) ?
C47 C48 C49 C50 . . . . -0.1(2) ?
C53 O7 C50 C49 . . . . 5.3(2) ?
C53 O7 C50 C51 . . . . -175.64(15) ?
C48 C49 C50 O7 . . . . 179.14(16) ?
C48 C49 C50 C51 . . . . 0.2(2) ?
C54 O8 C51 C52 . . . . -11.8(3) ?
C54 O8 C51 C50 . . . . 167.97(16) ?
O7 C50 C51 O8 . . . . 1.3(2) ?
C49 C50 C51 O8 . . . . -179.66(15) ?
O7 C50 C51 C52 . . . . -178.96(15) ?
C49 C50 C51 C52 . . . . 0.1(2) ?
O8 C51 C52 C47 . . . . 179.27(16) ?
C50 C51 C52 C47 . . . . -0.5(3) ?
C48 C47 C52 C51 . . . . 0.6(2) ?
C29 C47 C52 C51 . . . . 179.29(15) ?
C3S O2S C1S O1S . . . . 2.3(7) ?
C3S O2S C1S C2S . . . . 177.6(5) ?
C1S O2S C3S C4S . . . . -176.3(4) ?
C3T O2T C1T O1T . . . . 1.(2) ?
C3T O2T C1T C2T . . . . -170.(2) ?
C1T O2T C3T C4T . . . . -76.8(16) ?

