# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_red

_audit_update_record             
;
2013-07-16 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H42 N2 O2'
_chemical_formula_sum            'C31 H42 N2 O2'
_chemical_formula_weight         474.67

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3355(5)
_cell_length_b                   9.7607(7)
_cell_length_c                   19.5372(14)
_cell_angle_alpha                97.873(5)
_cell_angle_beta                 94.801(4)
_cell_angle_gamma                104.460(4)
_cell_volume                     1331.60(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3642
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      26.90

_exptl_crystal_description       Block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516.0
_exptl_absorpt_coefficient_mu    0.073
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16730
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4704
_reflns_number_gt                2812
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4628
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1736
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.4593(2) 0.04386(16) -0.18486(8) 0.0276(4) Uani 1 1 d . . .
O2 O 2.3399(2) -0.09601(18) -0.41806(9) 0.0359(5) Uani 1 1 d . . .
N1 N 2.2839(3) 0.5217(2) -0.59742(11) 0.0332(6) Uani 1 1 d . . .
N2 N 2.1167(3) 0.0059(2) -0.37068(10) 0.0258(5) Uani 1 1 d . . .
C1 C 2.2613(3) 0.5568(3) -0.53082(13) 0.0323(6) Uani 1 1 d . . .
H1 H 2.2671 0.6520 -0.5145 0.039 Uiso 1 1 calc R . .
C2 C 2.2299(3) 0.4611(3) -0.48472(12) 0.0283(6) Uani 1 1 d . . .
H2 H 2.2109 0.4920 -0.4393 0.034 Uiso 1 1 calc R . .
C3 C 2.2265(3) 0.3186(3) -0.50570(12) 0.0240(6) Uani 1 1 d . . .
C4 C 2.1917(3) 0.2123(2) -0.45838(12) 0.0255(6) Uani 1 1 d . . .
C5 C 2.0583(3) 0.2126(3) -0.41073(11) 0.0245(6) Uani 1 1 d . . .
H5 H 1.9945 0.2839 -0.4074 0.029 Uiso 1 1 calc R . .
C6 C 2.0211(3) 0.1092(2) -0.36915(11) 0.0217(6) Uani 1 1 d . . .
C7 C 1.8739(3) 0.0963(2) -0.32027(11) 0.0223(6) Uani 1 1 d . . .
C8 C 1.8501(3) -0.0073(2) -0.27748(11) 0.0241(6) Uani 1 1 d . . .
H8 H 1.9289 -0.0687 -0.2788 0.029 Uiso 1 1 calc R . .
C9 C 1.7128(3) -0.0216(2) -0.23302(12) 0.0241(6) Uani 1 1 d . . .
H9 H 1.6996 -0.0922 -0.2049 0.029 Uiso 1 1 calc R . .
C10 C 1.5935(3) 0.0697(2) -0.23014(12) 0.0233(6) Uani 1 1 d . . .
C11 C 1.3427(3) 0.1424(2) -0.17624(12) 0.0242(6) Uani 1 1 d . . .
H11A H 1.2711 0.1417 -0.2204 0.029 Uiso 1 1 calc R . .
H11B H 1.4213 0.2390 -0.1595 0.029 Uiso 1 1 calc R . .
C12 C 1.2094(3) 0.0950(2) -0.12411(12) 0.0233(6) Uani 1 1 d . . .
H12A H 1.2822 0.0872 -0.0817 0.028 Uiso 1 1 calc R . .
H12B H 1.1257 0.0011 -0.1428 0.028 Uiso 1 1 calc R . .
C13 C 1.0910(3) 0.2008(2) -0.10717(12) 0.0229(6) Uani 1 1 d . . .
H13A H 1.0233 0.2117 -0.1501 0.027 Uiso 1 1 calc R . .
H13B H 1.1753 0.2937 -0.0870 0.027 Uiso 1 1 calc R . .
C14 C 0.9481(3) 0.1539(2) -0.05677(12) 0.0234(6) Uani 1 1 d . . .
H14A H 0.8637 0.0611 -0.0770 0.028 Uiso 1 1 calc R . .
H14B H 1.0158 0.1428 -0.0140 0.028 Uiso 1 1 calc R . .
C15 C 0.8301(3) 0.2594(2) -0.03962(12) 0.0229(6) Uani 1 1 d . . .
H15A H 0.9148 0.3523 -0.0198 0.027 Uiso 1 1 calc R . .
H15B H 0.7619 0.2700 -0.0825 0.027 Uiso 1 1 calc R . .
C16 C 0.6882(3) 0.2141(2) 0.01097(12) 0.0220(6) Uani 1 1 d . . .
H16A H 0.7561 0.2028 0.0537 0.026 Uiso 1 1 calc R . .
H16B H 0.6025 0.1217 -0.0090 0.026 Uiso 1 1 calc R . .
C17 C 0.5723(3) 0.3213(2) 0.02819(12) 0.0226(6) Uani 1 1 d . . .
H17A H 0.6581 0.4138 0.0479 0.027 Uiso 1 1 calc R . .
H17B H 0.5040 0.3322 -0.0146 0.027 Uiso 1 1 calc R . .
C18 C 0.4307(3) 0.2770(2) 0.07917(12) 0.0238(6) Uani 1 1 d . . .
H18A H 0.4988 0.2657 0.1219 0.029 Uiso 1 1 calc R . .
H18B H 0.3443 0.1847 0.0594 0.029 Uiso 1 1 calc R . .
C19 C 0.3158(3) 0.3850(2) 0.09649(12) 0.0240(6) Uani 1 1 d . . .
H19A H 0.2479 0.3960 0.0537 0.029 Uiso 1 1 calc R . .
H19B H 0.4027 0.4773 0.1159 0.029 Uiso 1 1 calc R . .
C20 C 0.1731(3) 0.3432(3) 0.14782(12) 0.0249(6) Uani 1 1 d . . .
H20A H 0.0870 0.2503 0.1289 0.030 Uiso 1 1 calc R . .
H20B H 0.2408 0.3342 0.1911 0.030 Uiso 1 1 calc R . .
C21 C 0.0582(3) 0.4519(2) 0.16303(12) 0.0252(6) Uani 1 1 d . . .
H21A H 0.1447 0.5448 0.1816 0.030 Uiso 1 1 calc R . .
H21B H -0.0096 0.4604 0.1197 0.030 Uiso 1 1 calc R . .
C22 C -0.0839(3) 0.4124(3) 0.21439(12) 0.0281(6) Uani 1 1 d . . .
H22A H -0.0158 0.4110 0.2589 0.034 Uiso 1 1 calc R . .
H22B H -0.1653 0.3168 0.1976 0.034 Uiso 1 1 calc R . .
C23 C -0.2064(3) 0.5173(3) 0.22463(12) 0.0279(6) Uani 1 1 d . . .
H23A H -0.1252 0.6124 0.2430 0.034 Uiso 1 1 calc R . .
H23B H -0.2707 0.5215 0.1798 0.034 Uiso 1 1 calc R . .
C24 C -0.3534(3) 0.4757(3) 0.27379(13) 0.0345(7) Uani 1 1 d . . .
H24A H -0.4302 0.3798 0.2571 0.052 Uiso 1 1 calc R . .
H24B H -0.4325 0.5407 0.2758 0.052 Uiso 1 1 calc R . .
H24C H -0.2904 0.4802 0.3195 0.052 Uiso 1 1 calc R . .
C25 C 2.2804(3) 0.3837(3) -0.61699(13) 0.0308(6) Uani 1 1 d . . .
H25 H 2.2962 0.3551 -0.6630 0.037 Uiso 1 1 calc R . .
C26 C 2.2555(3) 0.2821(3) -0.57459(12) 0.0279(6) Uani 1 1 d . . .
H26 H 2.2578 0.1888 -0.5916 0.033 Uiso 1 1 calc R . .
C27 C 2.2853(3) 0.1048(3) -0.46076(13) 0.0290(6) Uani 1 1 d . . .
H27 H 2.3733 0.0986 -0.4919 0.035 Uiso 1 1 calc R . .
C28 C 2.2437(3) 0.0068(3) -0.41539(13) 0.0274(6) Uani 1 1 d . . .
C29 C 2.2988(4) -0.1945(3) -0.36967(13) 0.0325(6) Uani 1 1 d . . .
H29A H 2.3246 -0.1422 -0.3230 0.049 Uiso 1 1 calc R . .
H29B H 2.3767 -0.2601 -0.3748 0.049 Uiso 1 1 calc R . .
H29C H 2.1675 -0.2470 -0.3788 0.049 Uiso 1 1 calc R . .
C30 C 1.6143(3) 0.1729(3) -0.27213(12) 0.0281(6) Uani 1 1 d . . .
H30 H 1.5346 0.2336 -0.2709 0.034 Uiso 1 1 calc R . .
C31 C 1.7536(3) 0.1871(3) -0.31653(12) 0.0274(6) Uani 1 1 d . . .
H31 H 1.7671 0.2584 -0.3443 0.033 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.378(3) . ?
O1 C11 1.440(2) . ?
O2 C28 1.361(3) . ?
O2 C29 1.436(3) . ?
N1 C1 1.334(3) . ?
N1 C25 1.342(3) . ?
N2 C28 1.329(3) . ?
N2 C6 1.363(3) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(3) . ?
C2 H2 0.9300 . ?
C3 C26 1.392(3) . ?
C3 C4 1.472(3) . ?
C4 C27 1.388(3) . ?
C4 C5 1.406(3) . ?
C5 C6 1.370(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.494(3) . ?
C7 C8 1.386(3) . ?
C7 C31 1.398(3) . ?
C8 C9 1.378(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(3) . ?
C9 H9 0.9300 . ?
C10 C30 1.371(3) . ?
C11 C12 1.509(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.527(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.528(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.522(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.525(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.525(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.525(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.530(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.525(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.524(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.527(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.521(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.365(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.388(3) . ?
C27 H27 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.388(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

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
C10 O1 C11 116.87(17) . . ?
C28 O2 C29 116.17(18) . . ?
C1 N1 C25 114.8(2) . . ?
C28 N2 C6 117.51(19) . . ?
N1 C1 C2 124.3(2) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C26 115.8(2) . . ?
C2 C3 C4 122.1(2) . . ?
C26 C3 C4 122.0(2) . . ?
C27 C4 C5 117.4(2) . . ?
C27 C4 C3 121.0(2) . . ?
C5 C4 C3 121.5(2) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N2 C6 C5 121.3(2) . . ?
N2 C6 C7 114.2(2) . . ?
C5 C6 C7 124.5(2) . . ?
C8 C7 C31 117.5(2) . . ?
C8 C7 C6 121.2(2) . . ?
C31 C7 C6 121.3(2) . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C30 C10 O1 125.7(2) . . ?
C30 C10 C9 119.3(2) . . ?
O1 C10 C9 115.0(2) . . ?
O1 C11 C12 107.74(18) . . ?
O1 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
O1 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C11 C12 C13 111.34(19) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 113.14(19) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 113.29(19) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 113.68(19) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 C17 113.14(19) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 113.41(19) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 113.18(19) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 114.18(19) . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 112.89(19) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 113.60(19) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 112.40(19) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 112.71(19) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 125.1(2) . . ?
N1 C25 H25 117.5 . . ?
C26 C25 H25 117.5 . . ?
C25 C26 C3 119.7(2) . . ?
C25 C26 H26 120.2 . . ?
C3 C26 H26 120.2 . . ?
C4 C27 C28 118.1(2) . . ?
C4 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
N2 C28 O2 118.5(2) . . ?
N2 C28 C27 124.7(2) . . ?
O2 C28 C27 116.8(2) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C30 C31 120.4(2) . . ?
C10 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C7 121.1(2) . . ?
C30 C31 H31 119.4 . . ?
C7 C31 H31 119.4 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.054













# publcif red _publcif_info_exptl_table_extra_item loop start
loop_
_publcif_info_exptl_table_extra_item
?

# publcif red _publcif_info_exptl_table_extra_item loop end



# publcif red _publcif_info_exptl_table_header_item loop start
loop_
_publcif_info_exptl_table_header_item
?
_database_code_depnum_ccdc_archive 'CCDC 978127'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mono

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H51 N4 O4 S2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     'C48 H51 N4 O4 S2'
_chemical_formula_sum            'C48 H51 N4 O4 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         812.07
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ac'
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_Int_Tables_number      41

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2-x,y,1/2+z
4 1/2+x,-y,1/2+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/2-x,1/2+y,z
8 1/2+x,1/2-y,z

_cell_length_a                   14.8343(5)
_cell_length_b                   44.690(2)
_cell_length_c                   7.3614(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4880.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2990
_cell_measurement_theta_min      2.6541
_cell_measurement_theta_max      27.4237
_cell_special_details            
;
 
;

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1724
_exptl_absorpt_coefficient_mu    0.152
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_T_max  0.969

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measurement_method       'ω scans'

# number of measured reflections (redundant set)
_diffrn_reflns_number            12948
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4301
# number of observed reflections (> n sig(I))
_reflns_number_gt                3338
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1797P)²+0.1631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(19)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         4251
_refine_ls_number_parameters     282
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2599
_refine_ls_wR_factor_gt          0.2355
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.297
_refine_ls_shift/su_mean         0.015
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.109

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S Uani 0.41880(9) 0.12022(3) 0.2530(2) 1.000 0.0365(4) . .
O1 O Uani 0.6913(2) 0.17427(8) 0.0372(5) 1.000 0.0303(10) . .
O2 O Uani 0.4494(2) 0.35308(8) 0.1684(6) 1.000 0.0334(11) . .
N1 N Uani 0.5472(3) 0.16676(9) 0.1535(6) 1.000 0.0249(11) . .
N2 N Uani 0.7270(2) 0.24887(9) -0.0568(6) 1.000 0.0277(12) . .
C1 C Uani 0.3163(4) 0.11181(14) 0.3456(8) 1.000 0.0377(17) . .
C2 C Uani 0.2695(4) 0.13649(13) 0.3910(7) 1.000 0.0350(17) . .
C3 C Uani 0.3136(3) 0.16441(10) 0.3500(6) 1.000 0.0207(12) . .
C4 C Uani 0.4007(3) 0.15761(11) 0.2706(7) 1.000 0.0253(14) . .
C5 C Uani 0.4701(3) 0.17875(11) 0.2122(6) 1.000 0.0260(16) . .
C6 C Uani 0.4541(3) 0.20945(11) 0.2163(6) 1.000 0.0237(16) . .
C7 C Uani 0.5226(3) 0.22939(11) 0.1569(6) 1.000 0.0250(14) . .
C8 C Uani 0.6028(3) 0.21669(11) 0.0932(7) 1.000 0.0247(16) . .
C9 C Uani 0.6106(3) 0.18534(11) 0.0967(7) 1.000 0.0267(16) . .
C10 C Uani 0.7028(3) 0.14248(11) 0.0447(8) 1.000 0.0343(16) . .
C11 C Uani 0.6731(3) 0.23446(11) 0.0136(7) 1.000 0.0267(16) . .
C12 C Uani 0.5069(3) 0.26194(10) 0.1618(6) 1.000 0.0207(14) . .
C13 C Uani 0.4235(3) 0.27352(11) 0.1064(7) 1.000 0.0237(14) . .
C14 C Uani 0.4072(3) 0.30356(11) 0.1116(7) 1.000 0.0260(16) . .
C15 C Uani 0.4727(3) 0.32336(10) 0.1719(7) 1.000 0.0250(16) . .
C16 C Uani 0.5566(3) 0.31250(11) 0.2285(7) 1.000 0.0257(16) . .
C17 C Uani 0.5729(3) 0.28183(10) 0.2222(7) 1.000 0.0240(16) . .
C18 C Uani 0.5140(4) 0.37438(11) 0.2377(9) 1.000 0.0373(17) . .
C19 C Uani 0.4764(5) 0.40457(13) 0.2115(10) 1.000 0.058(2) . .
C20 C Uani 0.5352(10) 0.42843(19) 0.2998(15) 1.000 0.115(6) . .
C21 C Uiso 0.5986(11) 0.4386(3) 0.213(3) 1.000 0.154(6) . .
C22 C Uiso 0.6520(14) 0.4640(4) 0.302(3) 0.500 0.085(5) . .
C23 C Uani 0.7377(13) 0.4718(4) 0.239(9) 0.500 0.26(3) . .
C24 C Uani 0.7811(19) 0.5029(5) 0.291(4) 0.500 0.160(16) . .
C25 C Uani 0.8780(17) 0.5127(5) 0.227(6) 0.500 0.157(16) . .
C26 C Uani 0.906(2) 0.5417(5) 0.269(5) 0.500 0.160(16) . .
C27 C Uani 0.8441(15) 0.5684(4) 0.228(3) 0.500 0.119(9) . .
H1 H Uiso 0.29530 0.09240 0.36270 1.000 0.0450 calc R
H2 H Uiso 0.21290 0.13560 0.44490 1.000 0.0420 calc R
H3 H Uiso 0.29030 0.18340 0.37070 1.000 0.0240 calc R
H6 H Uiso 0.39920 0.21680 0.25740 1.000 0.0280 calc R
H10A H Uiso 0.76320 0.13740 0.00890 1.000 0.0510 calc R
H10B H Uiso 0.69230 0.13560 0.16650 1.000 0.0510 calc R
H10C H Uiso 0.66070 0.13310 -0.03620 1.000 0.0510 calc R
H13 H Uiso 0.37880 0.26060 0.06570 1.000 0.0280 calc R
H14 H Uiso 0.35150 0.31080 0.07410 1.000 0.0320 calc R
H16 H Uiso 0.60080 0.32560 0.26970 1.000 0.0310 calc R
H17 H Uiso 0.62870 0.27450 0.25880 1.000 0.0280 calc R
H18A H Uiso 0.57060 0.37250 0.17300 1.000 0.0440 calc R
H18B H Uiso 0.52490 0.37070 0.36570 1.000 0.0440 calc R
H19A H Uiso 0.41640 0.40540 0.26360 1.000 0.0690 calc R
H19B H Uiso 0.47130 0.40870 0.08250 1.000 0.0690 calc R
H20A H Uiso 0.55920 0.42010 0.41150 1.000 0.1380 calc R
H20B H Uiso 0.49640 0.44500 0.33340 1.000 0.1380 calc R
H21A H Uiso 0.64000 0.42240 0.18640 1.000 0.1840 calc R
H21B H Uiso 0.57560 0.44580 0.09730 1.000 0.1840 calc R
H22A H Uiso 0.65830 0.45900 0.42980 0.500 0.1020 calc .
H22B H Uiso 0.61490 0.48190 0.29610 0.500 0.1020 calc .
H23A H Uiso 0.77900 0.45640 0.27830 0.500 0.3070 calc .
H23B H Uiso 0.73570 0.47090 0.10710 0.500 0.3070 calc .
H24A H Uiso 0.73970 0.51820 0.24960 0.500 0.1930 calc .
H24B H Uiso 0.78120 0.50380 0.42290 0.500 0.1930 calc .
H25A H Uiso 0.88090 0.51030 0.09640 0.500 0.1870 calc .
H25B H Uiso 0.92120 0.49890 0.27940 0.500 0.1870 calc .
H26A H Uiso 0.96250 0.54510 0.20450 0.500 0.1930 calc .
H26B H Uiso 0.92020 0.54220 0.39750 0.500 0.1930 calc .
H27A H Uiso 0.82800 0.56830 0.10200 0.500 0.1790 calc .
H27B H Uiso 0.79060 0.56680 0.30100 0.500 0.1790 calc .
H27C H Uiso 0.87490 0.58670 0.25660 0.500 0.1790 calc .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.708(6) . . yes
S1 C4 1.697(5) . . yes
O1 C9 1.367(6) . . yes
O1 C10 1.432(6) . . yes
O2 C15 1.373(6) . . yes
O2 C18 1.444(7) . . yes
N1 C5 1.335(6) . . yes
N1 C9 1.322(6) . . yes
N2 C11 1.150(6) . . yes
C1 C2 1.345(8) . . no
C2 C3 1.441(7) . . no
C3 C4 1.450(6) . . no
C4 C5 1.462(7) . . no
C5 C6 1.393(7) . . no
C6 C7 1.421(7) . . no
C7 C8 1.399(6) . . no
C7 C12 1.474(7) . . no
C8 C9 1.406(7) . . no
C8 C11 1.436(7) . . no
C12 C13 1.402(6) . . no
C12 C17 1.395(6) . . no
C13 C14 1.365(7) . . no
C14 C15 1.387(7) . . no
C15 C16 1.399(6) . . no
C16 C17 1.393(7) . . no
C18 C19 1.473(8) . . no
C19 C20 1.523(13) . . no
C20 C21 1.23(2) . . no
C21 C22 1.53(3) . . no
C22 C23 1.40(3) . . no
C23 C24 1.58(3) . . no
C24 C25 1.58(4) . . no
C25 C26 1.40(3) . . no
C26 C27 1.54(3) . . no
C1 H1 0.9300 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C6 H6 0.9300 . . no
C10 H10A 0.9600 . . no
C10 H10B 0.9600 . . no
C10 H10C 0.9600 . . no
C13 H13 0.9300 . . no
C14 H14 0.9300 . . no
C16 H16 0.9300 . . no
C17 H17 0.9300 . . no
C18 H18A 0.9700 . . no
C18 H18B 0.9700 . . no
C19 H19A 0.9700 . . no
C19 H19B 0.9700 . . no
C20 H20A 0.9700 . . no
C20 H20B 0.9700 . . no
C21 H21A 0.9700 . . no
C21 H21B 0.9700 . . no
C22 H22A 0.9700 . . no
C22 H22B 0.9700 . . no
C23 H23A 0.9700 . . no
C23 H23B 0.9700 . . no
C24 H24A 0.9700 . . no
C24 H24B 0.9700 . . no
C25 H25A 0.9700 . . no
C25 H25B 0.9700 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9700 . . no
C27 H27A 0.9600 . . no
C27 H27B 0.9600 . . no
C27 H27C 0.9600 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 92.6(3) . . . yes
C9 O1 C10 116.8(4) . . . yes
C15 O2 C18 117.7(4) . . . yes
C5 N1 C9 117.4(4) . . . yes
S1 C1 C2 112.2(5) . . . yes
C1 C2 C3 115.1(5) . . . no
C2 C3 C4 107.9(4) . . . no
S1 C4 C3 112.2(3) . . . yes
S1 C4 C5 120.2(3) . . . yes
C3 C4 C5 127.6(4) . . . no
N1 C5 C4 116.1(4) . . . yes
N1 C5 C6 123.3(4) . . . yes
C4 C5 C6 120.7(4) . . . no
C5 C6 C7 119.3(4) . . . no
C6 C7 C8 117.2(4) . . . no
C6 C7 C12 119.9(4) . . . no
C8 C7 C12 122.9(4) . . . no
C7 C8 C9 117.9(4) . . . no
C7 C8 C11 122.0(4) . . . no
C9 C8 C11 119.9(4) . . . no
O1 C9 N1 119.8(4) . . . yes
O1 C9 C8 115.3(4) . . . yes
N1 C9 C8 125.0(4) . . . yes
N2 C11 C8 177.0(5) . . . yes
C7 C12 C13 119.8(4) . . . no
C7 C12 C17 121.7(4) . . . no
C13 C12 C17 118.5(4) . . . no
C12 C13 C14 120.8(4) . . . no
C13 C14 C15 120.8(4) . . . no
O2 C15 C14 115.8(4) . . . yes
O2 C15 C16 124.4(4) . . . yes
C14 C15 C16 119.8(4) . . . no
C15 C16 C17 119.1(4) . . . no
C12 C17 C16 121.1(4) . . . no
O2 C18 C19 107.8(5) . . . yes
C18 C19 C20 111.6(7) . . . no
C19 C20 C21 118.5(12) . . . no
C20 C21 C22 116.7(18) . . . no
C21 C22 C23 121(3) . . . no
C22 C23 C24 121(3) . . . no
C23 C24 C25 123(2) . . . no
C24 C25 C26 118(3) . . . no
C25 C26 C27 120(3) . . . no
S1 C1 H1 124.00 . . . no
C2 C1 H1 124.00 . . . no
C1 C2 H2 122.00 . . . no
C3 C2 H2 122.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
O1 C10 H10A 110.00 . . . no
O1 C10 H10B 110.00 . . . no
O1 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 110.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 121.00 . . . no
C12 C17 H17 120.00 . . . no
C16 C17 H17 119.00 . . . no
O2 C18 H18A 110.00 . . . no
O2 C18 H18B 110.00 . . . no
C19 C18 H18A 110.00 . . . no
C19 C18 H18B 110.00 . . . no
H18A C18 H18B 109.00 . . . no
C18 C19 H19A 109.00 . . . no
C18 C19 H19B 109.00 . . . no
C20 C19 H19A 109.00 . . . no
C20 C19 H19B 109.00 . . . no
H19A C19 H19B 108.00 . . . no
C19 C20 H20A 108.00 . . . no
C19 C20 H20B 108.00 . . . no
C21 C20 H20A 108.00 . . . no
C21 C20 H20B 108.00 . . . no
H20A C20 H20B 107.00 . . . no
C20 C21 H21A 108.00 . . . no
C20 C21 H21B 108.00 . . . no
C22 C21 H21A 108.00 . . . no
C22 C21 H21B 108.00 . . . no
H21A C21 H21B 107.00 . . . no
C21 C22 H22A 107.00 . . . no
C21 C22 H22B 107.00 . . . no
C23 C22 H22A 107.00 . . . no
C23 C22 H22B 107.00 . . . no
H22A C22 H22B 107.00 . . . no
C22 C23 H23A 107.00 . . . no
C22 C23 H23B 107.00 . . . no
C24 C23 H23A 107.00 . . . no
C24 C23 H23B 107.00 . . . no
H23A C23 H23B 107.00 . . . no
C23 C24 H24A 107.00 . . . no
C23 C24 H24B 106.00 . . . no
C25 C24 H24A 107.00 . . . no
C25 C24 H24B 107.00 . . . no
H24A C24 H24B 107.00 . . . no
C24 C25 H25A 108.00 . . . no
C24 C25 H25B 108.00 . . . no
C26 C25 H25A 108.00 . . . no
C26 C25 H25B 108.00 . . . no
H25A C25 H25B 107.00 . . . no
C25 C26 H26A 107.00 . . . no
C25 C26 H26B 108.00 . . . no
C27 C26 H26A 107.00 . . . no
C27 C26 H26B 108.00 . . . no
H26A C26 H26B 107.00 . . . no
C26 C27 H27A 110.00 . . . no
C26 C27 H27B 109.00 . . . no
C26 C27 H27C 110.00 . . . no
H27A C27 H27B 110.00 . . . no
H27A C27 H27C 110.00 . . . no
H27B C27 H27C 109.00 . . . no

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
C4 S1 C1 C2 -0.7(5) . . . . no
C1 S1 C4 C3 0.1(4) . . . . no
C1 S1 C4 C5 178.8(4) . . . . no
C10 O1 C9 N1 -1.5(7) . . . . no
C10 O1 C9 C8 177.9(4) . . . . no
C18 O2 C15 C14 177.3(5) . . . . no
C18 O2 C15 C16 -3.8(8) . . . . no
C15 O2 C18 C19 177.2(5) . . . . no
C9 N1 C5 C4 178.8(4) . . . . no
C9 N1 C5 C6 -0.1(7) . . . . no
C5 N1 C9 O1 179.2(4) . . . . no
C5 N1 C9 C8 -0.1(8) . . . . no
S1 C1 C2 C3 1.1(6) . . . . no
C1 C2 C3 C4 -1.0(6) . . . . no
C2 C3 C4 S1 0.5(5) . . . . no
C2 C3 C4 C5 -178.2(5) . . . . no
S1 C4 C5 N1 -2.6(6) . . . . no
S1 C4 C5 C6 176.3(4) . . . . no
C3 C4 C5 N1 175.9(5) . . . . no
C3 C4 C5 C6 -5.1(8) . . . . no
N1 C5 C6 C7 -0.5(7) . . . . no
C4 C5 C6 C7 -179.4(4) . . . . no
C5 C6 C7 C8 1.3(6) . . . . no
C5 C6 C7 C12 -179.5(4) . . . . no
C6 C7 C8 C9 -1.5(7) . . . . no
C6 C7 C8 C11 173.9(4) . . . . no
C12 C7 C8 C9 179.3(4) . . . . no
C12 C7 C8 C11 -5.3(7) . . . . no
C6 C7 C12 C13 -42.1(6) . . . . no
C6 C7 C12 C17 137.3(5) . . . . no
C8 C7 C12 C13 137.0(5) . . . . no
C8 C7 C12 C17 -43.6(7) . . . . no
C7 C8 C9 O1 -178.4(4) . . . . no
C7 C8 C9 N1 1.0(8) . . . . no
C11 C8 C9 O1 6.1(7) . . . . no
C11 C8 C9 N1 -174.5(5) . . . . no
C7 C12 C13 C14 179.3(4) . . . . no
C17 C12 C13 C14 -0.1(7) . . . . no
C7 C12 C17 C16 -179.1(4) . . . . no
C13 C12 C17 C16 0.3(7) . . . . no
C12 C13 C14 C15 0.0(8) . . . . no
C13 C14 C15 O2 179.0(5) . . . . no
C13 C14 C15 C16 -0.1(8) . . . . no
O2 C15 C16 C17 -178.6(5) . . . . no
C14 C15 C16 C17 0.3(8) . . . . no
C15 C16 C17 C12 -0.4(7) . . . . no
O2 C18 C19 C20 173.6(7) . . . . no
C18 C19 C20 C21 85.9(13) . . . . no
C19 C20 C21 C22 176.0(12) . . . . no
C20 C21 C22 C23 163(3) . . . . no
C21 C22 C23 C24 163(3) . . . . no
C22 C23 C24 C25 179(4) . . . . no
C23 C24 C25 C26 175(4) . . . . no
C24 C25 C26 C27 -49(5) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S1 N1 2.914(4) . . no
S1 H2 3.0700 . 3_554 no
S1 H18A 3.1100 . 6_655 no
S1 H18B 3.0000 . 6_654 no
S1 H19B 3.2000 . 6_655 no
S1 H20A 3.1100 . 6_654 no
O1 C14 3.397(5) . 8_555 no
O1 H14 2.4800 . 8_555 no
O2 H10C 2.7900 . 6_655 no
N1 S1 2.914(4) . . no
N2 C17 3.408(6) . . no
N2 C13 3.308(6) . 8_555 no
N1 H10C 2.6500 . . no
N1 H18B 2.9000 . 6_654 no
N1 H10B 2.5700 . . no
N2 H17 2.7800 . 3_654 no
N2 H6 2.7800 . 6_654 no
N2 H13 2.4600 . 8_555 no
C3 C16 3.541(7) . 6_655 no
C5 C14 3.547(7) . 6_655 no
C5 C15 3.490(7) . 6_655 no
C6 C13 3.482(7) . 6_655 no
C6 C12 3.567(6) . 6_655 no
C7 C13 3.407(7) . 6_655 no
C7 C17 3.535(7) . 6_654 no
C9 C15 3.385(7) . 6_654 no
C11 C17 3.008(7) . . no
C11 C13 3.342(7) . 6_654 no
C12 C6 3.567(6) . 6_654 no
C13 C6 3.482(7) . 6_654 no
C13 C11 3.342(7) . 6_655 no
C13 N2 3.308(6) . 8_455 no
C13 C7 3.407(7) . 6_654 no
C14 O1 3.397(5) . 8_455 no
C14 C5 3.547(7) . 6_654 no
C15 C5 3.490(7) . 6_654 no
C15 C9 3.385(7) . 6_655 no
C16 C3 3.541(7) . 6_654 no
C17 C7 3.535(7) . 6_655 no
C17 C11 3.008(7) . . no
C17 N2 3.408(6) . . no
C1 H21A 3.0100 . 6_655 no
C1 H18A 3.0200 . 6_655 no
C3 H6 2.7500 . . no
C4 H2 3.0900 . 3_554 no
C6 H3 2.9200 . . no
C6 H13 2.7800 . . no
C8 H17 2.8800 . . no
C10 H14 3.0500 . 8_555 no
C11 H6 3.0700 . 6_654 no
C11 H13 3.0800 . 8_555 no
C11 H17 2.6300 . . no
C13 H6 2.7900 . . no
C16 H18A 2.7200 . . no
C16 H18B 2.8300 . . no
C18 H16 2.5400 . . no
C18 H21A 2.8700 . . no
C18 H10C 3.1000 . 6_655 no
C21 H18A 3.0000 . . no
C24 H27B 2.8600 . . no
C27 H24A 2.7300 . . no
C27 H10B 3.0800 . 7_655 no
H1 H23A 2.2800 . 8_455 no
H2 S1 3.0700 . 3_555 no
H2 C4 3.0900 . 3_555 no
H3 C6 2.9200 . . no
H3 H6 2.3500 . . no
H6 C3 2.7500 . . no
H6 C13 2.7900 . . no
H6 H3 2.3500 . . no
H6 H13 2.4300 . . no
H6 N2 2.7800 . 6_655 no
H6 C11 3.0700 . 6_655 no
H10B N1 2.5700 . . no
H10B C27 3.0800 . 7_645 no
H10B H27C 2.4900 . 7_645 no
H10C N1 2.6500 . . no
H10C O2 2.7900 . 6_654 no
H10C C18 3.1000 . 6_654 no
H10C H19A 2.5400 . 6_654 no
H13 C6 2.7800 . . no
H13 H6 2.4300 . . no
H13 N2 2.4600 . 8_455 no
H13 C11 3.0800 . 8_455 no
H14 O1 2.4800 . 8_455 no
H14 C10 3.0500 . 8_455 no
H16 C18 2.5400 . . no
H16 H18A 2.2600 . . no
H16 H18B 2.4100 . . no
H17 C8 2.8800 . . no
H17 C11 2.6300 . . no
H17 N2 2.7800 . 3_655 no
H18A C16 2.7200 . . no
H18A C21 3.0000 . . no
H18A H16 2.2600 . . no
H18A H21A 2.4600 . . no
H18A S1 3.1100 . 6_654 no
H18A C1 3.0200 . 6_654 no
H18B C16 2.8300 . . no
H18B H16 2.4100 . . no
H18B H20A 2.2900 . . no
H18B S1 3.0000 . 6_655 no
H18B N1 2.9000 . 6_655 no
H19A H10C 2.5400 . 6_655 no
H19B H21B 2.2700 . . no
H19B S1 3.2000 . 6_654 no
H20A H18B 2.2900 . . no
H20A H22A 2.2800 . . no
H20A S1 3.1100 . 6_655 no
H20B H22A 2.5800 . . no
H20B H22B 2.4300 . . no
H21A C18 2.8700 . . no
H21A H18A 2.4600 . . no
H21A C1 3.0100 . 6_654 no
H21B H19B 2.2700 . . no
H22A H20A 2.2800 . . no
H22A H20B 2.5800 . . no
H22B H20B 2.4300 . . no
H22B H24A 2.4900 . . no
H23A H1 2.2800 . 8_555 no
H24A C27 2.7300 . . no
H24A H22B 2.4900 . . no
H24A H27B 2.3300 . . no
H27B C24 2.8600 . . no
H27B H24A 2.3300 . . no
H27C H10B 2.4900 . 7_655 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C13 H13 N2 0.9300 2.4600 3.308(6) 151.00 8_455 yes
C14 H14 O1 0.9300 2.4800 3.397(5) 168.00 8_455 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END

_database_code_depnum_ccdc_archive 'CCDC 978451'
