data_shelxl
_audit_creation_date              2016-05-12
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.10.28 svn.r3245 for OlexSys, GUI svn.r5128)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C28 H33 N3 O4 S'
_chemical_formula_sum             'C28 H33 N3 O4 S'
_chemical_formula_weight          507.63
_chemical_melting_point           ?
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'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_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                    15.959(5)
_cell_length_b                    8.470(2)
_cell_length_c                    21.482(6)
_cell_angle_alpha                 90
_cell_angle_beta                  108.034(4)
_cell_angle_gamma                 90
_cell_volume                      2761.1(13)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     8202
_cell_measurement_temperature     150
_cell_measurement_theta_max       29.2
_cell_measurement_theta_min       3.1
_shelx_estimated_absorpt_T_max    0.989
_shelx_estimated_absorpt_T_min    0.948
_exptl_absorpt_coefficient_mu     0.154
_exptl_absorpt_correction_T_max   0.989
_exptl_absorpt_correction_T_min   0.963
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_process_details    'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.221
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              1080
_exptl_crystal_preparation        ?
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.24
_exptl_crystal_size_min           0.07
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0641
_diffrn_reflns_av_unetI/netI      0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_number             37563
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full         25.241
_diffrn_reflns_theta_max          29.165
_diffrn_reflns_theta_min          3.067
_diffrn_ambient_temperature       150
_diffrn_detector                  CCD
_diffrn_detector_area_resol_mean  28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
scan:
	Number of images: 326
	           Slice: -110.0000 - 53.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -108.0000
	             XTD: 44.9804
	          2theta: -19.9684
scan:
	Number of images: 153
	           Slice: -57.5000 - 19.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -180.0000
	             XTD: 44.9804
	          2theta: -19.9684
scan:
	Number of images: 60
	           Slice: -64.0000 - -34.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -180.0000
	             XTD: 44.9804
	          2theta: -19.9684
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -36.0000
	             XTD: 44.9804
	          2theta: -19.9684
scan:
	Number of images: 138
	           Slice: -63.0000 - 6.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 108.0000
	             XTD: 44.9804
	          2theta: -19.9684
scan:
	Number of images: 60
	           Slice: -44.0000 - -14.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 36.0000
	             XTD: 44.9804
	          2theta: -19.9684
;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method        'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type        XPlain
_diffrn_orient_matrix_UB_11       0.013148
_diffrn_orient_matrix_UB_12       -0.025287
_diffrn_orient_matrix_UB_13       -0.059418
_diffrn_orient_matrix_UB_21       0.113778
_diffrn_orient_matrix_UB_22       -0.010587
_diffrn_orient_matrix_UB_23       0.029684
_diffrn_orient_matrix_UB_31       -0.005231
_diffrn_orient_matrix_UB_32       -0.048599
_diffrn_orient_matrix_UB_33       0.002716
_diffrn_radiation_monochromator   Confocal
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.7107
_diffrn_source                    MicroMax003_Mo
_diffrn_source_current            0.6
_diffrn_source_power              0.0
_diffrn_source_voltage            50.0
_diffrn_special_details
;
 ?
;
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 6058
_reflns_number_total              7432
_reflns_shell_number_unique_all   7915
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.395
_refine_diff_density_min          -0.395
_refine_diff_density_rms          0.053
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.103
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      331
_refine_ls_number_reflns          7432
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0701
_refine_ls_R_factor_gt            0.0545
_refine_ls_restrained_S_all       1.103
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²+0.4166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1192
_refine_ls_wR_factor_ref          0.1290
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C16(H16), C13(H13), C12(H12), C9(H9), C17(H17), C19(H19),
 C18(H18)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C), C28(H28A,H28B,
 H28C), C2(H2A,H2B,H2C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S1 S 0.23996(2) 0.47230(5) 0.81663(2) 0.02030(11) Uani 1 1 d . . . . .
 O4 O 0.31550(7) 0.75447(12) 0.73431(6) 0.0262(3) Uani 1 1 d . . . . .
 O3 O 0.46456(7) 0.73033(14) 0.77033(6) 0.0293(3) Uani 1 1 d . . . . .
 O2 O 0.44107(8) 0.52774(14) 0.89655(6) 0.0307(3) Uani 1 1 d . . . . .
 O1 O 0.55627(8) 0.37935(15) 0.88861(6) 0.0328(3) Uani 1 1 d . . . . .
 N2 N 0.37433(8) 0.51799(14) 0.76415(6) 0.0188(3) Uani 1 1 d . . . . .
 N1 N 0.44552(8) 0.42643(15) 0.79936(6) 0.0216(3) Uani 1 1 d . . . . .
 H1 H 0.4687 0.3547 0.7800 0.026 Uiso 1 1 calc R . . . .
 N3 N 0.05938(8) 0.38801(15) 0.76715(6) 0.0224(3) Uani 1 1 d . . . . .
 C25 C 0.39097(10) 0.67616(18) 0.75740(7) 0.0206(3) Uani 1 1 d . . . . .
 C7 C 0.25567(10) 0.39961(16) 0.63313(7) 0.0179(3) Uani 1 1 d . . . . .
 C5 C 0.28847(10) 0.45966(17) 0.75320(7) 0.0173(3) Uani 1 1 d . . . . .
 C15 C 0.05682(10) 0.33641(17) 0.66153(7) 0.0193(3) Uani 1 1 d . . . . .
 C14 C 0.14470(9) 0.38590(17) 0.69914(7) 0.0180(3) Uani 1 1 d . . . . .
 C24 C 0.14144(10) 0.41415(17) 0.76175(7) 0.0199(3) Uani 1 1 d . . . . .
 C4 C 0.47811(10) 0.45236(18) 0.86535(8) 0.0226(3) Uani 1 1 d . . . . .
 C8 C 0.33436(10) 0.32820(18) 0.63249(8) 0.0215(3) Uani 1 1 d . . . . .
 H8 H 0.3747 0.2915 0.6723 0.026 Uiso 1 1 calc R . . . .
 C16 C 0.01488(10) 0.29146(18) 0.59651(8) 0.0225(3) Uani 1 1 d . . . . .
 H16 H 0.0477 0.2817 0.5666 0.027 Uiso 1 1 calc R . . . .
 C6 C 0.23118(10) 0.41379(16) 0.69382(7) 0.0164(3) Uani 1 1 d . . . . .
 C20 C 0.00589(10) 0.34197(17) 0.70541(7) 0.0198(3) Uani 1 1 d . . . . .
 C13 C 0.19847(10) 0.45393(18) 0.57374(8) 0.0227(3) Uani 1 1 d . . . . .
 H13 H 0.1453 0.5053 0.5730 0.027 Uiso 1 1 calc R . . . .
 C12 C 0.21853(11) 0.43366(19) 0.51580(8) 0.0266(4) Uani 1 1 d . . . . .
 H12 H 0.1784 0.4706 0.4759 0.032 Uiso 1 1 calc R . . . .
 C21 C 0.03368(11) 0.40014(19) 0.82640(8) 0.0242(3) Uani 1 1 d . . . . .
 H21A H -0.0229 0.4580 0.8161 0.029 Uiso 1 1 calc R . . . .
 H21B H 0.0787 0.4625 0.8593 0.029 Uiso 1 1 calc R . . . .
 C9 C 0.35439(11) 0.31010(19) 0.57451(8) 0.0263(4) Uani 1 1 d . . . . .
 H9 H 0.4087 0.2627 0.5754 0.032 Uiso 1 1 calc R . . . .
 C17 C -0.07469(11) 0.26148(19) 0.57638(8) 0.0263(4) Uani 1 1 d . . . . .
 H17 H -0.1033 0.2322 0.5322 0.032 Uiso 1 1 calc R . . . .
 C10 C 0.29611(11) 0.3604(2) 0.51497(8) 0.0277(4) Uani 1 1 d . . . . .
 C19 C -0.08455(10) 0.31182(18) 0.68505(8) 0.0244(3) Uani 1 1 d . . . . .
 H19 H -0.1177 0.3175 0.7149 0.029 Uiso 1 1 calc R . . . .
 C18 C -0.12413(11) 0.27348(19) 0.62002(9) 0.0269(4) Uani 1 1 d . . . . .
 H18 H -0.1859 0.2549 0.6046 0.032 Uiso 1 1 calc R . . . .
 C26 C 0.31972(12) 0.92631(19) 0.72621(10) 0.0331(4) Uani 1 1 d . . . . .
 H26 H 0.3653 0.9524 0.7047 0.040 Uiso 1 1 calc R . . . .
 C22 C 0.02340(13) 0.2411(2) 0.85577(9) 0.0325(4) Uani 1 1 d . . . . .
 H22A H -0.0258 0.1827 0.8248 0.039 Uiso 1 1 calc R . . . .
 H22B H 0.0779 0.1787 0.8624 0.039 Uiso 1 1 calc R . . . .
 C3 C 0.59746(13) 0.3796(2) 0.95982(8) 0.0353(4) Uani 1 1 d . . . . .
 H3 H 0.5762 0.4729 0.9792 0.042 Uiso 1 1 calc R . . . .
 C11 C 0.31602(14) 0.3366(3) 0.45127(9) 0.0430(5) Uani 1 1 d . . . . .
 H11A H 0.2622 0.3529 0.4145 0.064 Uiso 1 1 calc GR . . . .
 H11B H 0.3378 0.2290 0.4496 0.064 Uiso 1 1 calc GR . . . .
 H11C H 0.3610 0.4125 0.4484 0.064 Uiso 1 1 calc GR . . . .
 C23 C 0.00541(14) 0.2589(2) 0.92062(10) 0.0417(5) Uani 1 1 d . . . . .
 H23A H -0.0488 0.3199 0.9142 0.062 Uiso 1 1 calc GR . . . .
 H23B H 0.0548 0.3141 0.9517 0.062 Uiso 1 1 calc GR . . . .
 H23C H -0.0014 0.1543 0.9379 0.062 Uiso 1 1 calc GR . . . .
 C1 C 0.69523(14) 0.3945(3) 0.97090(11) 0.0522(6) Uani 1 1 d . . . . .
 H1A H 0.7162 0.3017 0.9528 0.078 Uiso 1 1 calc GR . . . .
 H1B H 0.7261 0.4014 1.0180 0.078 Uiso 1 1 calc GR . . . .
 H1C H 0.7069 0.4899 0.9492 0.078 Uiso 1 1 calc GR . . . .
 C28 C 0.22926(13) 0.9687(2) 0.68131(12) 0.0470(6) Uani 1 1 d . . . . .
 H28A H 0.2174 0.9094 0.6403 0.070 Uiso 1 1 calc GR . . . .
 H28B H 0.2268 1.0821 0.6720 0.070 Uiso 1 1 calc GR . . . .
 H28C H 0.1849 0.9420 0.7025 0.070 Uiso 1 1 calc GR . . . .
 C2 C 0.57257(17) 0.2309(3) 0.98736(11) 0.0526(6) Uani 1 1 d . . . . .
 H2A H 0.5085 0.2278 0.9784 0.079 Uiso 1 1 calc GR . . . .
 H2B H 0.6017 0.2280 1.0348 0.079 Uiso 1 1 calc GR . . . .
 H2C H 0.5912 0.1395 0.9669 0.079 Uiso 1 1 calc GR . . . .
 C27 C 0.3423(2) 1.0048(3) 0.79191(13) 0.0636(7) Uani 1 1 d . . . . .
 H27A H 0.2998 0.9726 0.8141 0.095 Uiso 1 1 calc GR . . . .
 H27B H 0.3400 1.1196 0.7862 0.095 Uiso 1 1 calc GR . . . .
 H27C H 0.4017 0.9733 0.8184 0.095 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S1 C5 1.7667(16) . ?
 S1 C24 1.7195(16) . ?
 O4 C25 1.3292(18) . ?
 O4 C26 1.4698(19) . ?
 O3 C25 1.2102(18) . ?
 O2 C4 1.2048(19) . ?
 O1 C4 1.3425(18) . ?
 O1 C3 1.466(2) . ?
 N2 N1 1.3900(17) . ?
 N2 C25 1.382(2) . ?
 N2 C5 1.4063(19) . ?
 N1 H1 0.8800 . ?
 N1 C4 1.368(2) . ?
 N3 C24 1.3682(19) . ?
 N3 C20 1.3926(19) . ?
 N3 C21 1.457(2) . ?
 C7 C8 1.398(2) . ?
 C7 C6 1.477(2) . ?
 C7 C13 1.397(2) . ?
 C5 C6 1.375(2) . ?
 C15 C14 1.447(2) . ?
 C15 C16 1.402(2) . ?
 C15 C20 1.423(2) . ?
 C14 C24 1.383(2) . ?
 C14 C6 1.439(2) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.387(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.383(2) . ?
 C20 C19 1.396(2) . ?
 C13 H13 0.9500 . ?
 C13 C12 1.388(2) . ?
 C12 H12 0.9500 . ?
 C12 C10 1.390(2) . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 C22 1.517(2) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.395(2) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.404(2) . ?
 C10 C11 1.511(2) . ?
 C19 H19 0.9500 . ?
 C19 C18 1.382(2) . ?
 C18 H18 0.9500 . ?
 C26 H26 1.0000 . ?
 C26 C28 1.510(3) . ?
 C26 C27 1.500(3) . ?
 C22 H22A 0.9900 . ?
 C22 H22B 0.9900 . ?
 C22 C23 1.514(3) . ?
 C3 H3 1.0000 . ?
 C3 C1 1.509(3) . ?
 C3 C2 1.497(3) . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C2 H2A 0.9800 . ?
 C2 H2B 0.9800 . ?
 C2 H2C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C24 S1 C5 88.84(8) . . ?
 C25 O4 C26 117.96(13) . . ?
 C4 O1 C3 116.91(13) . . ?
 N1 N2 C5 119.01(12) . . ?
 C25 N2 N1 116.53(12) . . ?
 C25 N2 C5 122.14(12) . . ?
 N2 N1 H1 121.3 . . ?
 C4 N1 N2 117.30(12) . . ?
 C4 N1 H1 121.3 . . ?
 C24 N3 C20 106.56(13) . . ?
 C24 N3 C21 126.77(13) . . ?
 C20 N3 C21 126.63(13) . . ?
 O4 C25 N2 109.97(13) . . ?
 O3 C25 O4 126.82(15) . . ?
 O3 C25 N2 123.21(14) . . ?
 C8 C7 C6 121.86(13) . . ?
 C13 C7 C8 117.94(14) . . ?
 C13 C7 C6 120.18(14) . . ?
 N2 C5 S1 119.12(11) . . ?
 C6 C5 S1 114.09(11) . . ?
 C6 C5 N2 126.01(14) . . ?
 C16 C15 C14 135.74(15) . . ?
 C16 C15 C20 118.33(14) . . ?
 C20 C15 C14 105.92(13) . . ?
 C24 C14 C15 105.75(13) . . ?
 C24 C14 C6 112.00(13) . . ?
 C6 C14 C15 142.26(14) . . ?
 N3 C24 S1 133.17(12) . . ?
 N3 C24 C14 112.32(13) . . ?
 C14 C24 S1 114.51(12) . . ?
 O2 C4 O1 126.62(15) . . ?
 O2 C4 N1 124.54(14) . . ?
 O1 C4 N1 108.84(13) . . ?
 C7 C8 H8 119.5 . . ?
 C9 C8 C7 120.95(14) . . ?
 C9 C8 H8 119.5 . . ?
 C15 C16 H16 120.3 . . ?
 C17 C16 C15 119.34(15) . . ?
 C17 C16 H16 120.3 . . ?
 C5 C6 C7 124.05(14) . . ?
 C5 C6 C14 110.56(13) . . ?
 C14 C6 C7 125.38(13) . . ?
 N3 C20 C15 109.44(13) . . ?
 N3 C20 C19 128.25(15) . . ?
 C19 C20 C15 122.25(14) . . ?
 C7 C13 H13 119.6 . . ?
 C12 C13 C7 120.74(15) . . ?
 C12 C13 H13 119.6 . . ?
 C13 C12 H12 119.3 . . ?
 C13 C12 C10 121.35(15) . . ?
 C10 C12 H12 119.3 . . ?
 N3 C21 H21A 108.9 . . ?
 N3 C21 H21B 108.9 . . ?
 N3 C21 C22 113.37(13) . . ?
 H21A C21 H21B 107.7 . . ?
 C22 C21 H21A 108.9 . . ?
 C22 C21 H21B 108.9 . . ?
 C8 C9 H9 119.5 . . ?
 C8 C9 C10 121.07(16) . . ?
 C10 C9 H9 119.5 . . ?
 C16 C17 H17 119.4 . . ?
 C16 C17 C18 121.22(15) . . ?
 C18 C17 H17 119.4 . . ?
 C12 C10 C9 117.92(15) . . ?
 C12 C10 C11 120.60(16) . . ?
 C9 C10 C11 121.48(17) . . ?
 C20 C19 H19 121.2 . . ?
 C18 C19 C20 117.67(15) . . ?
 C18 C19 H19 121.2 . . ?
 C17 C18 H18 119.4 . . ?
 C19 C18 C17 121.11(15) . . ?
 C19 C18 H18 119.4 . . ?
 O4 C26 H26 109.9 . . ?
 O4 C26 C28 103.96(14) . . ?
 O4 C26 C27 109.50(16) . . ?
 C28 C26 H26 109.9 . . ?
 C27 C26 H26 109.9 . . ?
 C27 C26 C28 113.53(19) . . ?
 C21 C22 H22A 109.3 . . ?
 C21 C22 H22B 109.3 . . ?
 H22A C22 H22B 107.9 . . ?
 C23 C22 C21 111.72(15) . . ?
 C23 C22 H22A 109.3 . . ?
 C23 C22 H22B 109.3 . . ?
 O1 C3 H3 109.6 . . ?
 O1 C3 C1 105.82(16) . . ?
 O1 C3 C2 108.85(16) . . ?
 C1 C3 H3 109.6 . . ?
 C2 C3 H3 109.6 . . ?
 C2 C3 C1 113.32(17) . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C3 C1 H1A 109.5 . . ?
 C3 C1 H1B 109.5 . . ?
 C3 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C26 C28 H28A 109.5 . . ?
 C26 C28 H28B 109.5 . . ?
 C26 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C3 C2 H2A 109.5 . . ?
 C3 C2 H2B 109.5 . . ?
 C3 C2 H2C 109.5 . . ?
 H2A C2 H2B 109.5 . . ?
 H2A C2 H2C 109.5 . . ?
 H2B C2 H2C 109.5 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 S1 C5 C6 C7 178.03(11) . . . . ?
 S1 C5 C6 C14 -0.56(16) . . . . ?
 N2 N1 C4 O2 13.4(2) . . . . ?
 N2 N1 C4 O1 -167.21(13) . . . . ?
 N2 C5 C6 C7 8.3(2) . . . . ?
 N2 C5 C6 C14 -170.33(13) . . . . ?
 N1 N2 C25 O4 -167.97(12) . . . . ?
 N1 N2 C25 O3 12.9(2) . . . . ?
 N1 N2 C5 S1 79.26(15) . . . . ?
 N1 N2 C5 C6 -111.44(16) . . . . ?
 N3 C20 C19 C18 177.44(15) . . . . ?
 N3 C21 C22 C23 174.46(15) . . . . ?
 C25 O4 C26 C28 163.14(15) . . . . ?
 C25 O4 C26 C27 -75.2(2) . . . . ?
 C25 N2 N1 C4 69.72(18) . . . . ?
 C25 N2 C5 S1 -82.83(16) . . . . ?
 C25 N2 C5 C6 86.47(19) . . . . ?
 C7 C8 C9 C10 -1.0(2) . . . . ?
 C7 C13 C12 C10 -0.6(2) . . . . ?
 C5 S1 C24 N3 179.52(16) . . . . ?
 C5 S1 C24 C14 0.29(12) . . . . ?
 C5 N2 N1 C4 -93.35(17) . . . . ?
 C5 N2 C25 O4 -5.47(19) . . . . ?
 C5 N2 C25 O3 175.45(14) . . . . ?
 C15 C14 C24 S1 179.02(10) . . . . ?
 C15 C14 C24 N3 -0.37(17) . . . . ?
 C15 C14 C6 C7 2.7(3) . . . . ?
 C15 C14 C6 C5 -178.73(18) . . . . ?
 C15 C16 C17 C18 -0.7(2) . . . . ?
 C15 C20 C19 C18 0.9(2) . . . . ?
 C14 C15 C16 C17 -175.31(16) . . . . ?
 C14 C15 C20 N3 -1.52(16) . . . . ?
 C14 C15 C20 C19 175.61(14) . . . . ?
 C24 S1 C5 N2 170.71(12) . . . . ?
 C24 S1 C5 C6 0.17(12) . . . . ?
 C24 N3 C20 C15 1.30(16) . . . . ?
 C24 N3 C20 C19 -175.61(15) . . . . ?
 C24 N3 C21 C22 -103.45(18) . . . . ?
 C24 C14 C6 C7 -177.80(13) . . . . ?
 C24 C14 C6 C5 0.77(18) . . . . ?
 C4 O1 C3 C1 -143.89(16) . . . . ?
 C4 O1 C3 C2 94.00(18) . . . . ?
 C8 C7 C6 C5 44.1(2) . . . . ?
 C8 C7 C6 C14 -137.52(15) . . . . ?
 C8 C7 C13 C12 1.6(2) . . . . ?
 C8 C9 C10 C12 1.9(2) . . . . ?
 C8 C9 C10 C11 -178.04(16) . . . . ?
 C16 C15 C14 C24 179.63(17) . . . . ?
 C16 C15 C14 C6 -0.9(3) . . . . ?
 C16 C15 C20 N3 179.68(13) . . . . ?
 C16 C15 C20 C19 -3.2(2) . . . . ?
 C16 C17 C18 C19 -1.7(2) . . . . ?
 C6 C7 C8 C9 177.25(14) . . . . ?
 C6 C7 C13 C12 -176.51(14) . . . . ?
 C6 C14 C24 S1 -0.66(17) . . . . ?
 C6 C14 C24 N3 179.95(12) . . . . ?
 C20 N3 C24 S1 -179.81(13) . . . . ?
 C20 N3 C24 C14 -0.57(17) . . . . ?
 C20 N3 C21 C22 74.0(2) . . . . ?
 C20 C15 C14 C24 1.14(16) . . . . ?
 C20 C15 C14 C6 -179.35(18) . . . . ?
 C20 C15 C16 C17 3.0(2) . . . . ?
 C20 C19 C18 C17 1.5(2) . . . . ?
 C13 C7 C8 C9 -0.8(2) . . . . ?
 C13 C7 C6 C5 -137.88(15) . . . . ?
 C13 C7 C6 C14 40.5(2) . . . . ?
 C13 C12 C10 C9 -1.1(2) . . . . ?
 C13 C12 C10 C11 178.82(16) . . . . ?
 C21 N3 C24 S1 -1.9(3) . . . . ?
 C21 N3 C24 C14 177.34(14) . . . . ?
 C21 N3 C20 C15 -176.61(14) . . . . ?
 C21 N3 C20 C19 6.5(3) . . . . ?
 C26 O4 C25 O3 -3.3(2) . . . . ?
 C26 O4 C25 N2 177.66(13) . . . . ?
 C3 O1 C4 O2 5.6(2) . . . . ?
 C3 O1 C4 N1 -173.77(14) . . . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'
