# 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 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_3mer_Ala-ACHE_moon201
_database_code_depnum_ccdc_archive 'CCDC 985376'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_audit_creation_date             2014-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H31 N3 O6, H2 O'
_chemical_formula_sum            'C19 H33 N3 O7'
_chemical_formula_weight         415.48
_chemical_absolute_configuration syn
_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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.4237(6)
_cell_length_b                   11.6936(7)
_cell_length_c                   9.8675(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.103(2)
_cell_angle_gamma                90
_cell_volume                     1083.06(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0820 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.8552.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            35606
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.083
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3853
_reflns_number_total             4284
_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       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1680 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+0.1401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0718
_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:
 C4(H4), C7(H7), C12(H12), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N13(H13), N16(H16), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
O2 O 0.38551(17) 0.12021(14) 0.88396(17) 0.0212(4) Uani 1 1 d . . . . .
O18 O 1.16774(16) -0.09162(14) 0.79369(16) 0.0192(4) Uani 1 1 d . . . . .
O23 O 0.48586(19) 0.20772(14) 0.71398(18) 0.0253(4) Uani 1 1 d . . . . .
O25 O 0.40445(15) -0.00420(14) 0.53014(15) 0.0161(3) Uani 1 1 d . . . . .
O26 O 0.94447(16) 0.00103(16) 0.40047(16) 0.0205(4) Uani 1 1 d . . . . .
O28 O 0.94434(16) -0.01722(15) 0.74518(16) 0.0226(4) Uani 1 1 d . . . . .
O30 O 0.1816(2) 0.85958(15) 0.38285(18) 0.0219(4) Uani 1 1 d . . . . .
N5 N 0.61859(19) 0.00499(17) 0.64902(17) 0.0140(4) Uani 1 1 d . . . . .
H5 H 0.7098 0.0023 0.6490 0.017 Uiso 1 1 calc R . . . .
N13 N 0.80636(19) 0.14277(16) 0.47316(19) 0.0139(4) Uani 1 1 d . . . . .
H13 H 0.7988 0.1961 0.5321 0.017 Uiso 1 1 calc R . . . .
N16 N 1.1336(2) 0.04611(17) 0.6399(2) 0.0177(4) Uani 1 1 d . . . . .
H16 H 1.2219 0.0363 0.6270 0.021 Uiso 1 1 calc R . . . .
C1 C 0.3048(3) 0.2225(2) 0.9032(3) 0.0275(6) Uani 1 1 d . . . . .
H1A H 0.2496 0.2417 0.8198 0.041 Uiso 1 1 calc GR . . . .
H1B H 0.3687 0.2841 0.9294 0.041 Uiso 1 1 calc GR . . . .
H1C H 0.2422 0.2098 0.9734 0.041 Uiso 1 1 calc GR . . . .
C3 C 0.4731(2) 0.1255(2) 0.7841(2) 0.0160(5) Uani 1 1 d . . . . .
C4 C 0.5541(2) 0.01339(19) 0.7771(2) 0.0147(5) Uani 1 1 d . . . . .
H4 H 0.4866 -0.0499 0.7822 0.018 Uiso 1 1 calc R . . . .
C6 C 0.5361(2) 0.00135(19) 0.5305(2) 0.0124(4) Uani 1 1 d . . . . .
C7 C 0.6106(2) 0.0022(2) 0.4003(2) 0.0136(4) Uani 1 1 d . . . . .
H7 H 0.6826 -0.0585 0.4060 0.016 Uiso 1 1 calc R . . . .
C8 C 0.5057(2) -0.0202(2) 0.2756(2) 0.0172(5) Uani 1 1 d . . . . .
H8A H 0.5582 -0.0443 0.2004 0.021 Uiso 1 1 calc R . . . .
H8B H 0.4423 -0.0820 0.2958 0.021 Uiso 1 1 calc R . . . .
C9 C 0.4187(3) 0.0834(2) 0.2335(2) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.3378 0.0733 0.1735 0.024 Uiso 1 1 calc R . . . .
C10 C 0.4500(2) 0.1882(2) 0.2767(2) 0.0182(5) Uani 1 1 d . . . . .
H10 H 0.3893 0.2476 0.2471 0.022 Uiso 1 1 calc R . . . .
C11 C 0.5792(2) 0.21572(19) 0.3713(2) 0.0154(5) Uani 1 1 d . . . . .
H11A H 0.5508 0.2297 0.4619 0.018 Uiso 1 1 calc R . . . .
H11B H 0.6240 0.2846 0.3406 0.018 Uiso 1 1 calc R . . . .
C12 C 0.6851(2) 0.11717(19) 0.3758(2) 0.0142(5) Uani 1 1 d . . . . .
H12 H 0.7211 0.1126 0.2858 0.017 Uiso 1 1 calc R . . . .
C14 C 0.9292(2) 0.0853(2) 0.4732(2) 0.0155(5) Uani 1 1 d . . . . .
C15 C 1.0516(2) 0.1354(2) 0.5669(2) 0.0175(5) Uani 1 1 d . . . . .
H15 H 1.0121 0.1862 0.6329 0.021 Uiso 1 1 calc R . . . .
C17 C 1.0712(2) -0.0213(2) 0.7280(2) 0.0163(5) Uani 1 1 d . . . . .
C19 C 1.1363(2) -0.1488(2) 0.9211(2) 0.0186(5) Uani 1 1 d . . . . .
C20 C 1.0767(3) -0.0648(2) 1.0189(2) 0.0240(6) Uani 1 1 d . . . . .
H20A H 1.1327 0.0039 1.0228 0.036 Uiso 1 1 calc GR . . . .
H20B H 1.0799 -0.0983 1.1080 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.9798 -0.0468 0.9879 0.036 Uiso 1 1 calc GR . . . .
C21 C 1.0383(3) -0.2492(2) 0.8880(3) 0.0254(6) Uani 1 1 d . . . . .
H21A H 0.9473 -0.2219 0.8499 0.038 Uiso 1 1 calc GR . . . .
H21B H 1.0264 -0.2915 0.9697 0.038 Uiso 1 1 calc GR . . . .
H21C H 1.0789 -0.2981 0.8236 0.038 Uiso 1 1 calc GR . . . .
C22 C 1.2843(3) -0.1880(2) 0.9786(3) 0.0234(6) Uani 1 1 d . . . . .
H22A H 1.3224 -0.2402 0.9161 0.035 Uiso 1 1 calc GR . . . .
H22B H 1.2774 -0.2257 1.0643 0.035 Uiso 1 1 calc GR . . . .
H22C H 1.3460 -0.1229 0.9917 0.035 Uiso 1 1 calc GR . . . .
C24 C 0.6675(2) 0.0038(2) 0.8970(2) 0.0203(5) Uani 1 1 d . . . . .
H24A H 0.7141 -0.0691 0.8942 0.031 Uiso 1 1 calc GR . . . .
H24B H 0.6234 0.0107 0.9806 0.031 Uiso 1 1 calc GR . . . .
H24C H 0.7364 0.0637 0.8916 0.031 Uiso 1 1 calc GR . . . .
C27 C 1.1491(2) 0.2049(2) 0.4823(3) 0.0228(5) Uani 1 1 d . . . . .
H27A H 1.2292 0.2324 0.5400 0.034 Uiso 1 1 calc GR . . . .
H27B H 1.0972 0.2686 0.4415 0.034 Uiso 1 1 calc GR . . . .
H27C H 1.1820 0.1573 0.4123 0.034 Uiso 1 1 calc GR . . . .
H30A H 0.108(4) 0.902(3) 0.384(3) 0.044(10) Uiso 1 1 d . . . . .
H30B H 0.252(4) 0.900(3) 0.411(4) 0.052(11) Uiso 1 1 d . . . . .


_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
O2 C1 1.439(3) . ?
O2 C3 1.342(3) . ?
O18 C17 1.349(3) . ?
O18 C19 1.477(3) . ?
O23 C3 1.197(3) . ?
O25 C6 1.242(3) . ?
O26 C14 1.235(3) . ?
O28 C17 1.223(3) . ?
O30 H30A 0.85(4) . ?
O30 H30B 0.84(4) . ?
N5 H5 0.8600 . ?
N5 C4 1.453(3) . ?
N5 C6 1.347(3) . ?
N13 H13 0.8600 . ?
N13 C12 1.457(3) . ?
N13 C14 1.339(3) . ?
N16 H16 0.8600 . ?
N16 C15 1.452(3) . ?
N16 C17 1.347(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.522(3) . ?
C4 H4 0.9800 . ?
C4 C24 1.526(3) . ?
C6 C7 1.517(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.531(3) . ?
C7 C12 1.546(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.500(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.323(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.501(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.522(3) . ?
C12 H12 0.9800 . ?
C14 C15 1.529(3) . ?
C15 H15 0.9800 . ?
C15 C27 1.528(3) . ?
C19 C20 1.521(3) . ?
C19 C21 1.511(3) . ?
C19 C22 1.528(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C3 O2 C1 115.18(19) . . ?
C17 O18 C19 120.51(17) . . ?
H30A O30 H30B 107(3) . . ?
C4 N5 H5 119.9 . . ?
C6 N5 H5 119.9 . . ?
C6 N5 C4 120.26(18) . . ?
C12 N13 H13 119.2 . . ?
C14 N13 H13 119.2 . . ?
C14 N13 C12 121.65(19) . . ?
C15 N16 H16 120.1 . . ?
C17 N16 H16 120.1 . . ?
C17 N16 C15 119.85(19) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C3 C4 109.73(19) . . ?
O23 C3 O2 124.2(2) . . ?
O23 C3 C4 126.1(2) . . ?
N5 C4 C3 110.38(18) . . ?
N5 C4 H4 108.5 . . ?
N5 C4 C24 110.55(17) . . ?
C3 C4 H4 108.5 . . ?
C3 C4 C24 110.33(19) . . ?
C24 C4 H4 108.5 . . ?
O25 C6 N5 120.2(2) . . ?
O25 C6 C7 122.37(19) . . ?
N5 C6 C7 117.42(18) . . ?
C6 C7 H7 108.5 . . ?
C6 C7 C8 111.42(17) . . ?
C6 C7 C12 112.91(19) . . ?
C8 C7 H7 108.5 . . ?
C8 C7 C12 107.00(17) . . ?
C12 C7 H7 108.5 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.46(19) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9 118.0 . . ?
C10 C9 C8 123.9(2) . . ?
C10 C9 H9 118.0 . . ?
C9 C10 H10 118.5 . . ?
C9 C10 C11 123.0(2) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.43(19) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N13 C12 C7 114.57(18) . . ?
N13 C12 C11 109.70(18) . . ?
N13 C12 H12 107.1 . . ?
C7 C12 H12 107.1 . . ?
C11 C12 C7 110.92(18) . . ?
C11 C12 H12 107.1 . . ?
O26 C14 N13 123.1(2) . . ?
O26 C14 C15 122.4(2) . . ?
N13 C14 C15 114.5(2) . . ?
N16 C15 C14 111.35(19) . . ?
N16 C15 H15 108.8 . . ?
N16 C15 C27 109.53(18) . . ?
C14 C15 H15 108.8 . . ?
C27 C15 C14 109.37(19) . . ?
C27 C15 H15 108.8 . . ?
O28 C17 O18 125.6(2) . . ?
O28 C17 N16 123.7(2) . . ?
N16 C17 O18 110.64(19) . . ?
O18 C19 C20 111.16(19) . . ?
O18 C19 C21 109.47(19) . . ?
O18 C19 C22 101.93(18) . . ?
C20 C19 C22 109.5(2) . . ?
C21 C19 C20 112.7(2) . . ?
C21 C19 C22 111.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C27 H27A 109.5 . . ?
C15 C27 H27B 109.5 . . ?
C15 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
O2 C3 C4 N5 164.38(17) . . . . ?
O2 C3 C4 C24 -73.1(2) . . . . ?
O23 C3 C4 N5 -16.9(3) . . . . ?
O23 C3 C4 C24 105.6(3) . . . . ?
O25 C6 C7 C8 -7.4(3) . . . . ?
O25 C6 C7 C12 113.0(2) . . . . ?
O26 C14 C15 N16 -44.1(3) . . . . ?
O26 C14 C15 C27 77.1(3) . . . . ?
N5 C6 C7 C8 171.5(2) . . . . ?
N5 C6 C7 C12 -68.0(3) . . . . ?
N13 C14 C15 N16 138.3(2) . . . . ?
N13 C14 C15 C27 -100.5(2) . . . . ?
C1 O2 C3 O23 -0.1(3) . . . . ?
C1 O2 C3 C4 178.63(19) . . . . ?
C4 N5 C6 O25 -5.8(3) . . . . ?
C4 N5 C6 C7 175.20(19) . . . . ?
C6 N5 C4 C3 -63.5(3) . . . . ?
C6 N5 C4 C24 174.2(2) . . . . ?
C6 C7 C8 C9 77.7(2) . . . . ?
C6 C7 C12 N13 67.2(2) . . . . ?
C6 C7 C12 C11 -57.6(2) . . . . ?
C7 C8 C9 C10 15.0(3) . . . . ?
C8 C7 C12 N13 -169.81(18) . . . . ?
C8 C7 C12 C11 65.3(2) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C9 C10 C11 C12 16.2(3) . . . . ?
C10 C11 C12 N13 -177.13(18) . . . . ?
C10 C11 C12 C7 -49.6(2) . . . . ?
C12 N13 C14 O26 -6.7(3) . . . . ?
C12 N13 C14 C15 170.90(19) . . . . ?
C12 C7 C8 C9 -46.1(2) . . . . ?
C14 N13 C12 C7 71.2(3) . . . . ?
C14 N13 C12 C11 -163.3(2) . . . . ?
C15 N16 C17 O18 -174.63(19) . . . . ?
C15 N16 C17 O28 4.8(4) . . . . ?
C17 O18 C19 C20 -47.4(3) . . . . ?
C17 O18 C19 C21 77.7(3) . . . . ?
C17 O18 C19 C22 -164.1(2) . . . . ?
C17 N16 C15 C14 -63.1(3) . . . . ?
C17 N16 C15 C27 175.8(2) . . . . ?
C19 O18 C17 O28 -17.2(3) . . . . ?
C19 O18 C17 N16 162.16(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5mer_Ala-ACHE-W_moon196
_database_code_depnum_ccdc_archive 'CCDC 985377'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_audit_creation_date             2014-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H45 N5 O8, H2 O'
_chemical_formula_sum            'C29 H47 N5 O9'
_chemical_formula_weight         609.71
_chemical_absolute_configuration syn
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.4408(3)
_cell_length_b                   11.5247(3)
_cell_length_c                   15.0540(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.5670(15)
_cell_angle_gamma                90
_cell_volume                     1637.30(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7030
_cell_measurement_temperature    301.4
_cell_measurement_theta_max      62.82
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1154 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.7459.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33557
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.556
_diffrn_reflns_theta_min         2.936
_diffrn_ambient_temperature      301.4
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                4723
_reflns_number_total             6447
_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_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.9-0 (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1814 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(15)
_refine_ls_extinction_coef       0.0067(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+0.0804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1331
_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, All O(H,H) groups
2.a Free rotating group:
 O43(H43A,H43B)
2.b Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C12(H12), C15(H15), C18(H18), C23(H23), C26(H26)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C19(H19A,H19B), C22(H22A,H22B)
2.d Aromatic/amide H refined with riding coordinates:
 N5(H5), N13(H13), N16(H16), N24(H24), N27(H27), C9(H9), C10(H10), C20(H20),
 C21(H21)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
O2 O 0.4748(3) 0.7700(3) 0.0641(3) 0.0825(10) Uani 1 1 d . . . . .
O29 O 1.5810(3) 1.1413(3) 0.3267(2) 0.0675(8) Uani 1 1 d . . . . .
O34 O 0.6954(4) 0.8204(3) 0.1048(2) 0.0855(10) Uani 1 1 d . . . . .
O36 O 0.8010(3) 0.5326(5) 0.0613(2) 0.1009(14) Uani 1 1 d . . . . .
O37 O 1.1467(3) 0.7959(3) 0.29585(19) 0.0619(7) Uani 1 1 d . . . . .
O39 O 0.8267(3) 0.9310(2) 0.38141(19) 0.0553(7) Uani 1 1 d . . . . .
O40 O 1.3504(3) 1.0218(3) 0.5468(2) 0.0658(8) Uani 1 1 d . . . . .
O42 O 1.3479(3) 1.0874(3) 0.3286(2) 0.0687(8) Uani 1 1 d . . . . .
O43 O 0.8159(4) 0.6830(3) 0.3640(2) 0.0727(9) Uani 1 1 d . . . . .
H43A H 0.7648 0.6410 0.3967 0.109 Uiso 1 1 d G . . . .
H43B H 0.7997 0.7542 0.3745 0.109 Uiso 1 1 d G . . . .
N5 N 0.7359(4) 0.6106(3) 0.1902(3) 0.0615(9) Uani 1 1 d . . . . .
H5 H 0.7591 0.6231 0.2450 0.074 Uiso 1 1 calc R . . . .
N13 N 1.0142(4) 0.7644(3) 0.1724(3) 0.0647(10) Uani 1 1 d . . . . .
H13 H 0.9450 0.7900 0.1397 0.078 Uiso 1 1 calc R . . . .
N16 N 1.0246(3) 1.0072(3) 0.3259(2) 0.0495(7) Uani 1 1 d . . . . .
H16 H 1.0955 1.0530 0.3349 0.059 Uiso 1 1 calc R . . . .
N24 N 1.1893(3) 0.8988(2) 0.4846(2) 0.0446(7) Uani 1 1 d . . . . .
H24 H 1.1772 0.8416 0.4486 0.053 Uiso 1 1 calc R . . . .
N27 N 1.5205(3) 0.9828(3) 0.3979(2) 0.0546(8) Uani 1 1 d . . . . .
H27 H 1.6094 0.9778 0.4112 0.065 Uiso 1 1 calc R . . . .
C1 C 0.4571(8) 0.8788(5) 0.0170(5) 0.107(2) Uani 1 1 d . . . . .
H1A H 0.3821 0.8714 -0.0270 0.161 Uiso 1 1 calc GR . . . .
H1B H 0.5437 0.8983 -0.0115 0.161 Uiso 1 1 calc GR . . . .
H1C H 0.4338 0.9389 0.0583 0.161 Uiso 1 1 calc GR . . . .
C3 C 0.5994(4) 0.7534(4) 0.1066(3) 0.0610(11) Uani 1 1 d . . . . .
C4 C 0.5954(4) 0.6426(4) 0.1587(3) 0.0654(11) Uani 1 1 d . . . . .
H4 H 0.5570 0.5806 0.1204 0.079 Uiso 1 1 calc R . . . .
C6 C 0.8311(4) 0.5624(4) 0.1374(3) 0.0634(11) Uani 1 1 d . . . . .
C7 C 0.9785(4) 0.5507(4) 0.1790(3) 0.0607(11) Uani 1 1 d . . . . .
H7 H 0.9703 0.5543 0.2437 0.073 Uiso 1 1 calc R . . . .
C8 C 1.0480(6) 0.4346(5) 0.1557(4) 0.0767(13) Uani 1 1 d . . . . .
H8A H 1.1103 0.4114 0.2048 0.092 Uiso 1 1 calc R . . . .
H8B H 0.9745 0.3761 0.1492 0.092 Uiso 1 1 calc R . . . .
C9 C 1.1312(5) 0.4368(6) 0.0727(4) 0.0787(14) Uani 1 1 d . . . . .
H9 H 1.1673 0.3668 0.0527 0.094 Uiso 1 1 calc R . . . .
C10 C 1.1566(5) 0.5281(5) 0.0270(3) 0.0774(14) Uani 1 1 d . . . . .
H10 H 1.2088 0.5207 -0.0242 0.093 Uiso 1 1 calc R . . . .
C11 C 1.1057(5) 0.6461(5) 0.0528(3) 0.0732(13) Uani 1 1 d . . . . .
H11A H 1.0212 0.6653 0.0177 0.088 Uiso 1 1 calc R . . . .
H11B H 1.1778 0.7031 0.0399 0.088 Uiso 1 1 calc R . . . .
C12 C 1.0727(4) 0.6519(4) 0.1502(3) 0.0601(11) Uani 1 1 d . . . . .
H12 H 1.1630 0.6444 0.1834 0.072 Uiso 1 1 calc R . . . .
C14 C 1.0596(4) 0.8303(4) 0.2391(3) 0.0512(9) Uani 1 1 d . . . . .
C15 C 1.0042(4) 0.9553(3) 0.2393(2) 0.0520(9) Uani 1 1 d . . . . .
H15 H 0.9027 0.9547 0.2237 0.062 Uiso 1 1 calc R . . . .
C17 C 0.9373(4) 0.9867(3) 0.3929(2) 0.0442(8) Uani 1 1 d . . . . .
C18 C 0.9852(4) 1.0330(3) 0.4828(2) 0.0440(8) Uani 1 1 d . . . . .
H18 H 1.0489 1.0987 0.4734 0.053 Uiso 1 1 calc R . . . .
C19 C 0.8614(4) 1.0754(4) 0.5379(3) 0.0589(10) Uani 1 1 d . . . . .
H19A H 0.8959 1.1346 0.5789 0.071 Uiso 1 1 calc R . . . .
H19B H 0.7913 1.1112 0.4984 0.071 Uiso 1 1 calc R . . . .
C20 C 0.7913(4) 0.9820(4) 0.5897(3) 0.0654(11) Uani 1 1 d . . . . .
H20 H 0.7070 0.9999 0.6171 0.078 Uiso 1 1 calc R . . . .
C21 C 0.8409(4) 0.8767(4) 0.5989(3) 0.0650(12) Uani 1 1 d . . . . .
H21 H 0.7896 0.8240 0.6320 0.078 Uiso 1 1 calc R . . . .
C22 C 0.9752(4) 0.8363(3) 0.5592(3) 0.0504(9) Uani 1 1 d . . . . .
H22A H 0.9533 0.7909 0.5064 0.061 Uiso 1 1 calc R . . . .
H22B H 1.0260 0.7868 0.6013 0.061 Uiso 1 1 calc R . . . .
C23 C 1.0686(3) 0.9385(3) 0.5349(2) 0.0424(7) Uani 1 1 d . . . . .
H23 H 1.1054 0.9733 0.5903 0.051 Uiso 1 1 calc R . . . .
C25 C 1.3183(4) 0.9471(3) 0.4918(3) 0.0455(8) Uani 1 1 d . . . . .
C26 C 1.4233(4) 0.8956(3) 0.4288(3) 0.0477(8) Uani 1 1 d . . . . .
H26 H 1.3709 0.8635 0.3774 0.057 Uiso 1 1 calc R . . . .
C28 C 1.4717(4) 1.0712(4) 0.3486(3) 0.0536(9) Uani 1 1 d . . . . .
C30 C 1.5742(5) 1.2115(4) 0.2455(3) 0.0638(11) Uani 1 1 d . . . . .
C31 C 1.5477(8) 1.1316(6) 0.1692(4) 0.103(2) Uani 1 1 d . . . . .
H31A H 1.6038 1.0627 0.1772 0.155 Uiso 1 1 calc GR . . . .
H31B H 1.5731 1.1694 0.1151 0.155 Uiso 1 1 calc GR . . . .
H31C H 1.4492 1.1110 0.1660 0.155 Uiso 1 1 calc GR . . . .
C32 C 1.4674(7) 1.3057(6) 0.2511(4) 0.0954(18) Uani 1 1 d . . . . .
H32A H 1.3739 1.2730 0.2470 0.143 Uiso 1 1 calc GR . . . .
H32B H 1.4795 1.3594 0.2032 0.143 Uiso 1 1 calc GR . . . .
H32C H 1.4797 1.3456 0.3068 0.143 Uiso 1 1 calc GR . . . .
C33 C 1.7225(7) 1.2609(6) 0.2435(5) 0.116(2) Uani 1 1 d . . . . .
H33A H 1.7340 1.3186 0.2891 0.173 Uiso 1 1 calc GR . . . .
H33B H 1.7375 1.2956 0.1866 0.173 Uiso 1 1 calc GR . . . .
H33C H 1.7902 1.1998 0.2536 0.173 Uiso 1 1 calc GR . . . .
C35 C 0.4989(6) 0.6581(7) 0.2390(4) 0.105(2) Uani 1 1 d . . . . .
H35A H 0.4966 0.5871 0.2723 0.157 Uiso 1 1 calc GR . . . .
H35B H 0.4048 0.6775 0.2183 0.157 Uiso 1 1 calc GR . . . .
H35C H 0.5354 0.7193 0.2763 0.157 Uiso 1 1 calc GR . . . .
C38 C 1.0817(6) 1.0264(5) 0.1704(3) 0.0754(13) Uani 1 1 d . . . . .
H38A H 1.0452 1.1042 0.1695 0.113 Uiso 1 1 calc GR . . . .
H38B H 1.0674 0.9919 0.1128 0.113 Uiso 1 1 calc GR . . . .
H38C H 1.1811 1.0280 0.1854 0.113 Uiso 1 1 calc GR . . . .
C41 C 1.5037(5) 0.7979(4) 0.4752(3) 0.0657(11) Uani 1 1 d . . . . .
H41A H 1.5687 0.7637 0.4348 0.099 Uiso 1 1 calc GR . . . .
H41B H 1.4380 0.7400 0.4941 0.099 Uiso 1 1 calc GR . . . .
H41C H 1.5553 0.8281 0.5259 0.099 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
O2 C1 1.448(7) . ?
O2 C3 1.337(5) . ?
O29 C28 1.359(5) . ?
O29 C30 1.465(5) . ?
O34 C3 1.192(5) . ?
O36 C6 1.223(5) . ?
O37 C14 1.234(5) . ?
O39 C17 1.234(4) . ?
O40 C25 1.226(4) . ?
O42 C28 1.213(5) . ?
O43 H43A 0.8500 . ?
O43 H43B 0.8502 . ?
N5 H5 0.8600 . ?
N5 C4 1.444(5) . ?
N5 C6 1.337(6) . ?
N13 H13 0.8600 . ?
N13 C12 1.451(6) . ?
N13 C14 1.322(5) . ?
N16 H16 0.8600 . ?
N16 C15 1.443(5) . ?
N16 C17 1.340(5) . ?
N24 H24 0.8600 . ?
N24 C23 1.459(4) . ?
N24 C25 1.341(4) . ?
N27 H27 0.8600 . ?
N27 C26 1.447(5) . ?
N27 C28 1.334(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.499(7) . ?
C4 H4 0.9800 . ?
C4 C35 1.543(7) . ?
C6 C7 1.516(6) . ?
C7 H7 0.9800 . ?
C7 C8 1.536(6) . ?
C7 C12 1.536(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.493(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.283(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.498(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.509(7) . ?
C12 H12 0.9800 . ?
C14 C15 1.532(6) . ?
C15 H15 0.9800 . ?
C15 C38 1.525(6) . ?
C17 C18 1.514(5) . ?
C18 H18 0.9800 . ?
C18 C19 1.532(5) . ?
C18 C23 1.546(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.494(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.307(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.491(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.521(5) . ?
C23 H23 0.9800 . ?
C25 C26 1.512(5) . ?
C26 H26 0.9800 . ?
C26 C41 1.517(6) . ?
C30 C31 1.488(8) . ?
C30 C32 1.486(8) . ?
C30 C33 1.513(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

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
C3 O2 C1 116.5(4) . . ?
C28 O29 C30 121.0(3) . . ?
H43A O43 H43B 109.5 . . ?
C4 N5 H5 118.7 . . ?
C6 N5 H5 118.7 . . ?
C6 N5 C4 122.5(4) . . ?
C12 N13 H13 117.6 . . ?
C14 N13 H13 117.6 . . ?
C14 N13 C12 124.8(4) . . ?
C15 N16 H16 118.8 . . ?
C17 N16 H16 118.8 . . ?
C17 N16 C15 122.4(3) . . ?
C23 N24 H24 118.4 . . ?
C25 N24 H24 118.4 . . ?
C25 N24 C23 123.3(3) . . ?
C26 N27 H27 120.1 . . ?
C28 N27 H27 120.1 . . ?
C28 N27 C26 119.8(3) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C3 C4 109.7(4) . . ?
O34 C3 O2 123.8(4) . . ?
O34 C3 C4 126.4(4) . . ?
N5 C4 C3 110.7(3) . . ?
N5 C4 H4 109.1 . . ?
N5 C4 C35 109.2(4) . . ?
C3 C4 H4 109.1 . . ?
C3 C4 C35 109.6(4) . . ?
C35 C4 H4 109.1 . . ?
O36 C6 N5 122.1(4) . . ?
O36 C6 C7 123.3(4) . . ?
N5 C6 C7 114.6(4) . . ?
C6 C7 H7 108.1 . . ?
C6 C7 C8 112.1(4) . . ?
C6 C7 C12 110.4(4) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 C12 110.0(4) . . ?
C12 C7 H7 108.1 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.5(5) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 H9 117.5 . . ?
C10 C9 C8 125.0(5) . . ?
C10 C9 H9 117.5 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(4) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.6(4) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N13 C12 C7 112.7(4) . . ?
N13 C12 C11 110.7(4) . . ?
N13 C12 H12 107.0 . . ?
C7 C12 H12 107.0 . . ?
C11 C12 C7 112.2(4) . . ?
C11 C12 H12 107.0 . . ?
O37 C14 N13 122.5(4) . . ?
O37 C14 C15 121.5(3) . . ?
N13 C14 C15 116.0(4) . . ?
N16 C15 C14 110.7(3) . . ?
N16 C15 H15 109.0 . . ?
N16 C15 C38 109.7(3) . . ?
C14 C15 H15 109.0 . . ?
C38 C15 C14 109.5(4) . . ?
C38 C15 H15 109.0 . . ?
O39 C17 N16 121.5(3) . . ?
O39 C17 C18 122.6(3) . . ?
N16 C17 C18 115.8(3) . . ?
C17 C18 H18 108.2 . . ?
C17 C18 C19 112.6(3) . . ?
C17 C18 C23 109.9(3) . . ?
C19 C18 H18 108.2 . . ?
C19 C18 C23 109.6(3) . . ?
C23 C18 H18 108.2 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.1(3) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20 117.9 . . ?
C21 C20 C19 124.2(4) . . ?
C21 C20 H20 117.9 . . ?
C20 C21 H21 118.2 . . ?
C20 C21 C22 123.6(4) . . ?
C22 C21 H21 118.2 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.1(3) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
N24 C23 C18 110.6(3) . . ?
N24 C23 C22 110.4(3) . . ?
N24 C23 H23 107.9 . . ?
C18 C23 H23 107.9 . . ?
C22 C23 C18 112.1(3) . . ?
C22 C23 H23 107.9 . . ?
O40 C25 N24 123.6(3) . . ?
O40 C25 C26 123.0(3) . . ?
N24 C25 C26 113.3(3) . . ?
N27 C26 C25 111.2(3) . . ?
N27 C26 H26 108.6 . . ?
N27 C26 C41 110.5(3) . . ?
C25 C26 H26 108.6 . . ?
C25 C26 C41 109.4(3) . . ?
C41 C26 H26 108.6 . . ?
O42 C28 O29 125.5(4) . . ?
O42 C28 N27 124.8(4) . . ?
N27 C28 O29 109.6(3) . . ?
O29 C30 C31 107.8(4) . . ?
O29 C30 C32 111.7(4) . . ?
O29 C30 C33 101.8(4) . . ?
C31 C30 C33 110.7(5) . . ?
C32 C30 C31 113.4(5) . . ?
C32 C30 C33 110.9(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C35 H35A 109.5 . . ?
C4 C35 H35B 109.5 . . ?
C4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C38 H38A 109.5 . . ?
C15 C38 H38B 109.5 . . ?
C15 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C26 C41 H41A 109.5 . . ?
C26 C41 H41B 109.5 . . ?
C26 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
O2 C3 C4 N5 168.3(4) . . . . ?
O2 C3 C4 C35 -71.3(5) . . . . ?
O34 C3 C4 N5 -14.5(7) . . . . ?
O34 C3 C4 C35 106.0(6) . . . . ?
O36 C6 C7 C8 -42.0(7) . . . . ?
O36 C6 C7 C12 81.0(6) . . . . ?
O37 C14 C15 N16 -20.6(5) . . . . ?
O37 C14 C15 C38 100.5(4) . . . . ?
O39 C17 C18 C19 -37.0(5) . . . . ?
O39 C17 C18 C23 85.5(4) . . . . ?
O40 C25 C26 N27 -38.2(5) . . . . ?
O40 C25 C26 C41 84.1(5) . . . . ?
N5 C6 C7 C8 139.5(4) . . . . ?
N5 C6 C7 C12 -97.5(5) . . . . ?
N13 C14 C15 N16 162.8(3) . . . . ?
N13 C14 C15 C38 -76.1(4) . . . . ?
N16 C17 C18 C19 144.6(3) . . . . ?
N16 C17 C18 C23 -92.9(4) . . . . ?
N24 C25 C26 N27 145.1(3) . . . . ?
N24 C25 C26 C41 -92.6(4) . . . . ?
C1 O2 C3 O34 -2.7(7) . . . . ?
C1 O2 C3 C4 174.6(5) . . . . ?
C4 N5 C6 O36 -6.8(7) . . . . ?
C4 N5 C6 C7 171.8(4) . . . . ?
C6 N5 C4 C3 -77.3(6) . . . . ?
C6 N5 C4 C35 162.0(5) . . . . ?
C6 C7 C8 C9 89.7(5) . . . . ?
C6 C7 C12 N13 57.1(5) . . . . ?
C6 C7 C12 C11 -68.6(5) . . . . ?
C7 C8 C9 C10 6.3(8) . . . . ?
C8 C7 C12 N13 -178.7(4) . . . . ?
C8 C7 C12 C11 55.6(5) . . . . ?
C8 C9 C10 C11 0.7(9) . . . . ?
C9 C10 C11 C12 21.1(7) . . . . ?
C10 C11 C12 N13 -176.0(4) . . . . ?
C10 C11 C12 C7 -49.2(5) . . . . ?
C12 N13 C14 O37 -8.6(7) . . . . ?
C12 N13 C14 C15 168.0(4) . . . . ?
C12 C7 C8 C9 -33.5(5) . . . . ?
C14 N13 C12 C7 103.7(5) . . . . ?
C14 N13 C12 C11 -129.8(4) . . . . ?
C15 N16 C17 O39 -7.2(5) . . . . ?
C15 N16 C17 C18 171.2(3) . . . . ?
C17 N16 C15 C14 -80.0(4) . . . . ?
C17 N16 C15 C38 159.0(4) . . . . ?
C17 C18 C19 C20 85.2(4) . . . . ?
C17 C18 C23 N24 57.2(4) . . . . ?
C17 C18 C23 C22 -66.5(4) . . . . ?
C18 C19 C20 C21 9.6(7) . . . . ?
C19 C18 C23 N24 -178.6(3) . . . . ?
C19 C18 C23 C22 57.8(4) . . . . ?
C19 C20 C21 C22 0.4(8) . . . . ?
C20 C21 C22 C23 19.0(6) . . . . ?
C21 C22 C23 N24 -171.7(3) . . . . ?
C21 C22 C23 C18 -47.9(4) . . . . ?
C23 N24 C25 O40 6.9(6) . . . . ?
C23 N24 C25 C26 -176.5(3) . . . . ?
C23 C18 C19 C20 -37.5(4) . . . . ?
C25 N24 C23 C18 90.3(4) . . . . ?
C25 N24 C23 C22 -145.0(3) . . . . ?
C26 N27 C28 O29 -179.5(3) . . . . ?
C26 N27 C28 O42 2.2(6) . . . . ?
C28 O29 C30 C31 -56.5(5) . . . . ?
C28 O29 C30 C32 68.7(6) . . . . ?
C28 O29 C30 C33 -173.0(5) . . . . ?
C28 N27 C26 C25 -64.2(5) . . . . ?
C28 N27 C26 C41 174.2(4) . . . . ?
C30 O29 C28 O42 -29.0(6) . . . . ?
C30 O29 C28 N27 152.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7mer_Ala-ACHE_moon205
_database_code_depnum_ccdc_archive 'CCDC 985405'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_audit_creation_date             2014-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H59 N7 O10'
_chemical_formula_sum            'C39 H59 N7 O10'
_chemical_formula_weight         785.93
_chemical_absolute_configuration syn
_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'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   31.232(8)
_cell_length_b                   8.842(2)
_cell_length_c                   18.831(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.848(7)
_cell_angle_gamma                90
_cell_volume                     5173(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    103.5
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1133 before and 0.0836 after correction.
The Ratio of minimum to maximum transmission is 0.8601.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82006
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      103.5
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                5896
_reflns_number_total             8983
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.9-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 2218 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8983
_refine_ls_number_restraints     709
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1591P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2378
_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. Restrained distances
 C41-C44 \\sim C43-C41 \\sim C63-C61 \\sim C61-C64
 with sigma of 0.02
 C41-C44 \\sim C61-C64 \\sim C63-C61 \\sim C41-C42 \\sim C61-C62 \\sim C43-C41
 with sigma of 0.02
 N38-C37 \\sim N58-C37
 with sigma of 0.02
 N38-C39 \\sim N58-C59
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O40) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.01
Uanis(O57) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.01
Uanis(C39) \\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.001
5. Others
 Sof(O60)=Sof(O65)=Sof(N58)=Sof(H58)=Sof(H37A)=Sof(C59)=Sof(C61)=Sof(C62)=
 Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=
 Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(1)
 Sof(O40)=Sof(O57)=Sof(N38)=Sof(H38)=Sof(H37)=Sof(C39)=Sof(C41)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=
 Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(O1)=1-FVAR(2)
 Sof(O55)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C12(H12), C15(H15), C18(H18), C23(H23), C26(H26), C29(H29),
 C34(H34), C37(H37), C37(H37A)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C19(H19A,H19B), C22(H22A,H22B), C30(H30A,H30B),
 C33(H33A,H33B)
6.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N13(H13), N16(H16), N24(H24), N27(H27), N35(H35), N38(H38), N58(H58),
 C9(H9), C10(H10), C20(H20), C21(H21), C31(H31), C32(H32)
6.d Idealised Me refined with riding coordinates:
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C50(H50A,H50B,
 H50C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.2661(18) 0.945(4) 0.9613(17) 0.072(11) Uani 0.26(8) 1 d . U P A 2
O2 O 0.12953(14) 0.3506(5) 0.2644(2) 0.0632(11) Uani 1 1 d . U . . .
O40 O 0.1534(6) 1.166(3) 1.0139(7) 0.139(6) Uani 0.493(15) 1 d . U P B 1
O46 O 0.10390(14) 0.4446(5) 0.3631(2) 0.0615(11) Uani 1 1 d . U . . .
O48 O 0.05662(14) 0.6934(6) 0.2488(2) 0.0685(12) Uani 1 1 d . U . . .
O49 O 0.08592(15) 0.8830(5) 0.5253(2) 0.0714(13) Uani 1 1 d . U . . .
O51 O 0.17134(16) 0.8433(5) 0.4403(2) 0.0708(13) Uani 1 1 d . U . . .
O52 O 0.20473(13) 1.0968(4) 0.70097(19) 0.0504(9) Uani 1 1 d . U . . .
O54 O 0.1692(2) 0.7585(6) 0.7004(3) 0.0953(18) Uani 1 1 d . U . . .
O55 O 0.2421(19) 0.9423(18) 0.9572(5) 0.124(10) Uani 0.74(8) 1 d . U P A 1
O57 O 0.1567(6) 1.027(3) 0.9192(9) 0.116(6) Uani 0.493(15) 1 d . U P B 1
O60 O 0.1670(4) 1.301(2) 0.9997(6) 0.112(5) Uani 0.507(15) 1 d . U P B 2
O65 O 0.1592(5) 1.121(3) 0.9124(9) 0.105(5) Uani 0.507(15) 1 d . U P B 2
N5 N 0.11892(16) 0.7375(5) 0.3162(3) 0.0537(12) Uani 1 1 d . U . . .
H5 H 0.1339 0.7969 0.3469 0.064 Uiso 1 1 calc R . . . .
N13 N 0.06691(16) 0.6995(7) 0.4462(3) 0.0636(14) Uani 1 1 d . U . . .
H13 H 0.0701 0.6034 0.4359 0.076 Uiso 1 1 calc R . . . .
N16 N 0.16626(18) 0.7560(6) 0.5507(3) 0.0654(14) Uani 1 1 d . U . . .
H16 H 0.1771 0.7533 0.5957 0.078 Uiso 1 1 calc R . . . .
N24 N 0.15774(14) 1.0792(5) 0.6056(2) 0.0479(11) Uani 1 1 d . U . . .
H24 H 0.1306 1.0651 0.5896 0.057 Uiso 1 1 calc R . . . .
N27 N 0.1486(2) 0.9321(7) 0.7791(3) 0.0747(15) Uani 1 1 d . U . . .
H27 H 0.1460 0.9572 0.8237 0.090 Uiso 1 1 calc R . . . .
N35 N 0.2441(2) 0.9318(6) 0.8372(2) 0.0645(14) Uani 1 1 d . U . . .
H35 H 0.2473 0.9852 0.7987 0.077 Uiso 1 1 calc R . . . .
N38 N 0.2093(7) 1.203(2) 0.9520(11) 0.089(5) Uani 0.493(15) 1 d D U P B 1
H38 H 0.2193 1.2581 0.9890 0.107 Uiso 0.493(15) 1 calc R . P B 1
N58 N 0.2189(6) 1.272(2) 0.9446(9) 0.089(5) Uani 0.507(15) 1 d D U P B 2
H58 H 0.2319 1.3476 0.9684 0.107 Uiso 0.507(15) 1 calc R . P B 2
C1 C 0.1139(3) 0.2051(8) 0.2833(4) 0.088(2) Uani 1 1 d . U . . .
H1A H 0.0911 0.1723 0.2470 0.132 Uiso 1 1 calc GR . . . .
H1B H 0.1024 0.2116 0.3297 0.132 Uiso 1 1 calc GR . . . .
H1C H 0.1376 0.1318 0.2862 0.132 Uiso 1 1 calc GR . . . .
C3 C 0.12258(19) 0.4622(7) 0.3077(3) 0.0542(14) Uani 1 1 d . U . . .
C4 C 0.13989(18) 0.6099(6) 0.2833(3) 0.0462(12) Uani 1 1 d . U . . .
H4 H 0.1334 0.6170 0.2303 0.055 Uiso 1 1 calc R . . . .
C6 C 0.0761(2) 0.7627(7) 0.2986(3) 0.0563(15) Uani 1 1 d . U . . .
C7 C 0.0550(2) 0.8737(7) 0.3444(4) 0.0675(17) Uani 1 1 d . U . . .
H7 H 0.0774 0.9430 0.3680 0.081 Uiso 1 1 calc R . . . .
C8 C 0.0212(3) 0.9663(9) 0.3015(5) 0.087(2) Uani 1 1 d . U . . .
H8A H 0.0314 0.9895 0.2546 0.104 Uiso 1 1 calc R . . . .
H8B H 0.0179 1.0635 0.3264 0.104 Uiso 1 1 calc R . . . .
C9 C -0.0228(3) 0.8904(12) 0.2888(6) 0.108(3) Uani 1 1 d . U . . .
H9 H -0.0443 0.9364 0.2566 0.129 Uiso 1 1 calc R . . . .
C10 C -0.0320(2) 0.7654(11) 0.3203(5) 0.084(2) Uani 1 1 d . U . . .
H10 H -0.0597 0.7227 0.3079 0.100 Uiso 1 1 calc R . . . .
C11 C -0.0028(2) 0.6857(9) 0.3732(4) 0.0692(17) Uani 1 1 d . U . . .
H11A H 0.0090 0.5957 0.3507 0.083 Uiso 1 1 calc R . . . .
H11B H -0.0191 0.6505 0.4125 0.083 Uiso 1 1 calc R . . . .
C12 C 0.0336(2) 0.7842(9) 0.4032(4) 0.0678(17) Uani 1 1 d . U . . .
H12 H 0.0215 0.8601 0.4352 0.081 Uiso 1 1 calc R . . . .
C14 C 0.0927(2) 0.7565(7) 0.4997(4) 0.0626(16) Uani 1 1 d . U . . .
C15 C 0.1299(2) 0.6572(7) 0.5250(3) 0.0587(15) Uani 1 1 d . U . . .
H15 H 0.1382 0.5951 0.4841 0.070 Uiso 1 1 calc R . . . .
C17 C 0.18271(17) 0.8506(7) 0.5043(3) 0.0511(13) Uani 1 1 d . U . . .
C18 C 0.21272(19) 0.9664(6) 0.5364(3) 0.0515(13) Uani 1 1 d . U . . .
H18 H 0.2277 0.9245 0.5816 0.062 Uiso 1 1 calc R . . . .
C19 C 0.2475(2) 1.0102(7) 0.4863(3) 0.0543(14) Uani 1 1 d . U . . .
H19A H 0.2731 1.0501 0.5157 0.065 Uiso 1 1 calc R . . . .
H19B H 0.2564 0.9181 0.4618 0.065 Uiso 1 1 calc R . . . .
C20 C 0.2322(2) 1.1266(7) 0.4309(3) 0.0556(14) Uani 1 1 d . U . . .
H20 H 0.2492 1.1427 0.3925 0.067 Uiso 1 1 calc R . . . .
C21 C 0.1969(2) 1.2074(8) 0.4323(3) 0.0611(15) Uani 1 1 d . U . . .
H21 H 0.1903 1.2818 0.3964 0.073 Uiso 1 1 calc R . . . .
C22 C 0.1670(2) 1.1865(8) 0.4878(3) 0.0606(15) Uani 1 1 d . U . . .
H22A H 0.1424 1.1236 0.4681 0.073 Uiso 1 1 calc R . . . .
H22B H 0.1556 1.2863 0.5005 0.073 Uiso 1 1 calc R . . . .
C23 C 0.18855(19) 1.1116(7) 0.5548(3) 0.0518(13) Uani 1 1 d . U . . .
H23 H 0.2103 1.1841 0.5779 0.062 Uiso 1 1 calc R . . . .
C25 C 0.1689(2) 1.0706(6) 0.6732(3) 0.0509(13) Uani 1 1 d . U . . .
C26 C 0.1317(2) 1.0305(8) 0.7191(4) 0.0693(18) Uani 1 1 d . U . . .
H26 H 0.1082 0.9766 0.6890 0.083 Uiso 1 1 calc R . . . .
C28 C 0.1684(3) 0.8005(8) 0.7624(5) 0.090(2) Uani 1 1 d . U . . .
C29 C 0.1940(3) 0.7190(8) 0.8243(4) 0.084(2) Uani 1 1 d . U . . .
H29 H 0.1814 0.7468 0.8692 0.101 Uiso 1 1 calc R . . . .
C30 C 0.1900(5) 0.5436(10) 0.8144(8) 0.141(4) Uani 1 1 d . U . . .
H30A H 0.1941 0.4948 0.8619 0.169 Uiso 1 1 calc R . . . .
H30B H 0.1607 0.5191 0.7927 0.169 Uiso 1 1 calc R . . . .
C31 C 0.2224(5) 0.4788(10) 0.7682(7) 0.129(4) Uani 1 1 d . U . . .
H31 H 0.2177 0.3790 0.7504 0.154 Uiso 1 1 calc R . . . .
C32 C 0.2572(5) 0.5533(9) 0.7507(4) 0.114(3) Uani 1 1 d . U . . .
H32 H 0.2783 0.5022 0.7268 0.137 Uiso 1 1 calc R . . . .
C33 C 0.2627(3) 0.7191(8) 0.7694(4) 0.088(2) Uani 1 1 d . U . . .
H33A H 0.2938 0.7398 0.7808 0.105 Uiso 1 1 calc R . . . .
H33B H 0.2527 0.7795 0.7267 0.105 Uiso 1 1 calc R . . . .
C34 C 0.2397(3) 0.7726(8) 0.8303(4) 0.087(2) Uani 1 1 d . U . . .
H34 H 0.2546 0.7266 0.8747 0.105 Uiso 1 1 calc R . . . .
C36 C 0.2438(3) 1.0057(9) 0.9004(3) 0.081(2) Uani 1 1 d . U . . .
C37 C 0.2402(3) 1.1733(10) 0.8946(4) 0.093(2) Uani 1 1 d D U . . .
H37 H 0.2255 1.2006 0.8466 0.112 Uiso 0.493(15) 1 calc R . P B 1
H37A H 0.2271 1.1972 0.8452 0.112 Uiso 0.507(15) 1 calc R . P B 2
C39 C 0.1743(8) 1.161(4) 0.9511(14) 0.095(5) Uani 0.493(15) 1 d D U P B 1
C41 C 0.1079(11) 1.129(5) 1.0229(14) 0.173(9) Uani 0.493(15) 1 d D U P B 1
C42 C 0.1052(19) 0.954(5) 1.037(3) 0.260(19) Uani 0.493(15) 1 d D U P B 1
H42A H 0.1152 0.8985 0.9965 0.391 Uiso 0.493(15) 1 calc R . P B 1
H42B H 0.0753 0.9257 1.0420 0.391 Uiso 0.493(15) 1 calc R . P B 1
H42C H 0.1234 0.9278 1.0807 0.391 Uiso 0.493(15) 1 calc R . P B 1
C43 C 0.0807(17) 1.095(8) 0.950(2) 0.26(2) Uani 0.493(15) 1 d D U P B 1
H43A H 0.0836 1.1790 0.9168 0.386 Uiso 0.493(15) 1 calc GR . P B 1
H43B H 0.0504 1.0824 0.9578 0.386 Uiso 0.493(15) 1 calc GR . P B 1
H43C H 0.0912 1.0017 0.9294 0.386 Uiso 0.493(15) 1 calc GR . P B 1
C44 C 0.1027(14) 1.218(7) 1.0935(19) 0.244(17) Uani 0.493(15) 1 d D U P B 1
H44A H 0.1250 1.1865 1.1308 0.366 Uiso 0.493(15) 1 calc R . P B 1
H44B H 0.0742 1.1977 1.1089 0.366 Uiso 0.493(15) 1 calc R . P B 1
H44C H 0.1055 1.3272 1.0848 0.366 Uiso 0.493(15) 1 calc R . P B 1
C47 C 0.18888(19) 0.6177(8) 0.3017(3) 0.0571(14) Uani 1 1 d . U . . .
H47A H 0.1993 0.7174 0.2886 0.086 Uiso 1 1 calc GR . . . .
H47B H 0.2027 0.5393 0.2752 0.086 Uiso 1 1 calc GR . . . .
H47C H 0.1959 0.6015 0.3530 0.086 Uiso 1 1 calc GR . . . .
C50 C 0.1210(2) 0.5484(8) 0.5887(4) 0.0742(19) Uani 1 1 d . U . . .
H50A H 0.1450 0.4776 0.5982 0.111 Uiso 1 1 calc GR . . . .
H50B H 0.0944 0.4916 0.5757 0.111 Uiso 1 1 calc GR . . . .
H50C H 0.1179 0.6086 0.6316 0.111 Uiso 1 1 calc GR . . . .
C53 C 0.1141(2) 1.1706(10) 0.7498(4) 0.0769(19) Uani 1 1 d . U . . .
H53A H 0.0829 1.1601 0.7508 0.115 Uiso 1 1 calc GR . . . .
H53B H 0.1201 1.2577 0.7201 0.115 Uiso 1 1 calc GR . . . .
H53C H 0.1278 1.1859 0.7984 0.115 Uiso 1 1 calc GR . . . .
C56 C 0.2867(4) 1.2484(13) 0.9041(5) 0.118(3) Uani 1 1 d . U . . .
H56A H 0.2843 1.3532 0.9202 0.178 Uiso 1 1 calc GR . . . .
H56B H 0.2991 1.2469 0.8584 0.178 Uiso 1 1 calc GR . . . .
H56C H 0.3053 1.1913 0.9396 0.178 Uiso 1 1 calc GR . . . .
C59 C 0.1846(7) 1.239(3) 0.9486(9) 0.073(4) Uani 0.507(15) 1 d D U P B 2
C61 C 0.1282(6) 1.269(3) 1.0265(8) 0.124(7) Uani 0.507(15) 1 d D U P B 2
C62 C 0.1320(11) 1.127(5) 1.077(2) 0.188(12) Uani 0.507(15) 1 d D U P B 2
H62A H 0.1351 1.0355 1.0490 0.282 Uiso 0.507(15) 1 calc GR . P B 2
H62B H 0.1060 1.1192 1.1022 0.282 Uiso 0.507(15) 1 calc GR . P B 2
H62C H 0.1572 1.1387 1.1123 0.282 Uiso 0.507(15) 1 calc GR . P B 2
C63 C 0.0885(7) 1.216(5) 0.9759(13) 0.155(11) Uani 0.507(15) 1 d D U P B 2
H63A H 0.0825 1.2906 0.9375 0.233 Uiso 0.507(15) 1 calc GR . P B 2
H63B H 0.0634 1.2078 1.0030 0.233 Uiso 0.507(15) 1 calc GR . P B 2
H63C H 0.0945 1.1178 0.9553 0.233 Uiso 0.507(15) 1 calc GR . P B 2
C64 C 0.1234(7) 1.395(4) 1.0843(10) 0.147(10) Uani 0.507(15) 1 d D U P B 2
H64A H 0.1499 1.3995 1.1171 0.221 Uiso 0.507(15) 1 calc GR . P B 2
H64B H 0.0991 1.3700 1.1112 0.221 Uiso 0.507(15) 1 calc GR . P B 2
H64C H 0.1184 1.4926 1.0607 0.221 Uiso 0.507(15) 1 calc GR . P B 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C36 1.39(5) . ?
O2 C1 1.433(9) . ?
O2 C3 1.313(7) . ?
O40 C39 1.41(3) . ?
O40 C41 1.48(4) . ?
O46 C3 1.256(7) . ?
O48 C6 1.229(8) . ?
O49 C14 1.244(7) . ?
O51 C17 1.224(7) . ?
O52 C25 1.209(7) . ?
O54 C28 1.227(9) . ?
O55 C36 1.215(13) . ?
O57 C39 1.41(4) . ?
O60 C59 1.28(2) . ?
O60 C61 1.39(3) . ?
O65 C59 1.44(3) . ?
N5 H5 0.8800 . ?
N5 C4 1.472(7) . ?
N5 C6 1.363(8) . ?
N13 H13 0.8800 . ?
N13 C12 1.459(10) . ?
N13 C14 1.324(9) . ?
N16 H16 0.8800 . ?
N16 C15 1.474(8) . ?
N16 C17 1.348(8) . ?
N24 H24 0.8800 . ?
N24 C23 1.453(7) . ?
N24 C25 1.289(8) . ?
N27 H27 0.8800 . ?
N27 C26 1.480(10) . ?
N27 C28 1.370(11) . ?
N35 H35 0.8800 . ?
N35 C34 1.419(9) . ?
N35 C36 1.358(9) . ?
N38 H38 0.8800 . ?
N38 C37 1.543(17) . ?
N38 C39 1.15(2) . ?
N58 H58 0.8800 . ?
N58 C37 1.488(16) . ?
N58 C59 1.12(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C4 1.503(8) . ?
C4 H4 1.0000 . ?
C4 C47 1.535(9) . ?
C6 C7 1.502(8) . ?
C7 H7 1.0000 . ?
C7 C8 1.505(11) . ?
C7 C12 1.566(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.525(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.300(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.462(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.495(10) . ?
C12 H12 1.0000 . ?
C14 C15 1.495(10) . ?
C15 H15 1.0000 . ?
C15 C50 1.585(10) . ?
C17 C18 1.475(8) . ?
C18 H18 1.0000 . ?
C18 C19 1.558(8) . ?
C18 C23 1.546(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.507(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.318(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.481(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.519(9) . ?
C23 H23 1.0000 . ?
C25 C26 1.558(8) . ?
C26 H26 1.0000 . ?
C26 C53 1.494(11) . ?
C28 C29 1.525(13) . ?
C29 H29 1.0000 . ?
C29 C30 1.565(12) . ?
C29 C34 1.497(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.511(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.342(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.513(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.492(11) . ?
C34 H34 1.0000 . ?
C36 C37 1.489(12) . ?
C37 H37 1.0000 . ?
C37 H37A 1.0000 . ?
C37 C56 1.590(15) . ?
C41 C42 1.58(3) . ?
C41 C43 1.57(3) . ?
C41 C44 1.57(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.57(2) . ?
C61 C63 1.56(2) . ?
C61 C64 1.58(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
C3 O2 C1 116.0(5) . . ?
C39 O40 C41 128(2) . . ?
C59 O60 C61 129.9(18) . . ?
C4 N5 H5 120.3 . . ?
C6 N5 H5 120.3 . . ?
C6 N5 C4 119.4(5) . . ?
C12 N13 H13 117.5 . . ?
C14 N13 H13 117.5 . . ?
C14 N13 C12 124.9(6) . . ?
C15 N16 H16 120.4 . . ?
C17 N16 H16 120.4 . . ?
C17 N16 C15 119.1(5) . . ?
C23 N24 H24 118.9 . . ?
C25 N24 H24 118.9 . . ?
C25 N24 C23 122.2(5) . . ?
C26 N27 H27 121.4 . . ?
C28 N27 H27 121.4 . . ?
C28 N27 C26 117.2(6) . . ?
C34 N35 H35 118.4 . . ?
C36 N35 H35 118.4 . . ?
C36 N35 C34 123.2(5) . . ?
C37 N38 H38 116.8 . . ?
C39 N38 H38 116.8 . . ?
C39 N38 C37 126.3(19) . . ?
C37 N58 H58 123.8 . . ?
C59 N58 H58 123.8 . . ?
C59 N58 C37 112.4(16) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C3 C4 112.1(5) . . ?
O46 C3 O2 122.9(6) . . ?
O46 C3 C4 125.0(5) . . ?
N5 C4 C3 110.4(4) . . ?
N5 C4 H4 108.5 . . ?
N5 C4 C47 110.3(5) . . ?
C3 C4 H4 108.5 . . ?
C3 C4 C47 110.6(5) . . ?
C47 C4 H4 108.5 . . ?
O48 C6 N5 120.1(5) . . ?
O48 C6 C7 123.5(6) . . ?
N5 C6 C7 116.4(6) . . ?
C6 C7 H7 109.1 . . ?
C6 C7 C8 111.8(7) . . ?
C6 C7 C12 108.7(5) . . ?
C8 C7 H7 109.1 . . ?
C8 C7 C12 109.1(6) . . ?
C12 C7 H7 109.1 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C7 C8 C9 114.6(7) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.7(9) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 117.7 . . ?
C9 C10 C11 124.7(8) . . ?
C11 C10 H10 117.7 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 112.0(7) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N13 C12 C7 108.6(5) . . ?
N13 C12 C11 112.5(6) . . ?
N13 C12 H12 107.5 . . ?
C7 C12 H12 107.5 . . ?
C11 C12 C7 112.9(6) . . ?
C11 C12 H12 107.5 . . ?
O49 C14 N13 121.4(7) . . ?
O49 C14 C15 124.3(6) . . ?
N13 C14 C15 114.3(5) . . ?
N16 C15 C14 107.7(5) . . ?
N16 C15 H15 109.2 . . ?
N16 C15 C50 107.5(5) . . ?
C14 C15 H15 109.2 . . ?
C14 C15 C50 113.9(5) . . ?
C50 C15 H15 109.2 . . ?
O51 C17 N16 120.9(5) . . ?
O51 C17 C18 123.3(5) . . ?
N16 C17 C18 115.7(5) . . ?
C17 C18 H18 108.3 . . ?
C17 C18 C19 112.2(4) . . ?
C17 C18 C23 111.3(5) . . ?
C19 C18 H18 108.3 . . ?
C23 C18 H18 108.3 . . ?
C23 C18 C19 108.4(4) . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.5(5) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20 117.9 . . ?
C21 C20 C19 124.3(5) . . ?
C21 C20 H20 117.9 . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.4(6) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.5(5) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
N24 C23 C18 110.8(5) . . ?
N24 C23 C22 111.5(5) . . ?
N24 C23 H23 107.7 . . ?
C18 C23 H23 107.7 . . ?
C22 C23 C18 111.2(4) . . ?
C22 C23 H23 107.7 . . ?
O52 C25 N24 124.1(5) . . ?
O52 C25 C26 121.0(6) . . ?
N24 C25 C26 114.9(6) . . ?
N27 C26 C25 109.2(6) . . ?
N27 C26 H26 109.7 . . ?
N27 C26 C53 108.0(6) . . ?
C25 C26 H26 109.7 . . ?
C53 C26 C25 110.4(6) . . ?
C53 C26 H26 109.7 . . ?
O54 C28 N27 122.0(8) . . ?
O54 C28 C29 121.6(8) . . ?
N27 C28 C29 116.1(7) . . ?
C28 C29 H29 108.1 . . ?
C28 C29 C30 110.4(8) . . ?
C30 C29 H29 108.1 . . ?
C34 C29 C28 109.3(6) . . ?
C34 C29 H29 108.1 . . ?
C34 C29 C30 112.7(9) . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C29 113.2(9) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31 117.9 . . ?
C32 C31 C30 124.2(9) . . ?
C32 C31 H31 117.9 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(10) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 C32 115.7(7) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
N35 C34 C29 113.9(8) . . ?
N35 C34 C33 109.5(6) . . ?
N35 C34 H34 107.1 . . ?
C29 C34 H34 107.1 . . ?
C33 C34 C29 111.9(7) . . ?
C33 C34 H34 107.1 . . ?
O1 C36 C37 118.1(15) . . ?
O55 C36 N35 123.8(10) . . ?
O55 C36 C37 120.9(10) . . ?
N35 C36 O1 119.4(15) . . ?
N35 C36 C37 115.0(5) . . ?
N38 C37 H37 109.3 . . ?
N38 C37 C56 118.6(10) . . ?
N58 C37 C36 124.9(11) . . ?
N58 C37 H37A 107.4 . . ?
N58 C37 C56 98.3(10) . . ?
C36 C37 N38 99.7(10) . . ?
C36 C37 H37 109.3 . . ?
C36 C37 H37A 107.4 . . ?
C36 C37 C56 110.2(9) . . ?
C56 C37 H37 109.3 . . ?
C56 C37 H37A 107.4 . . ?
O40 C39 O57 101(2) . . ?
N38 C39 O40 120(3) . . ?
N38 C39 O57 127(2) . . ?
O40 C41 C42 108(3) . . ?
O40 C41 C43 112(3) . . ?
O40 C41 C44 100(2) . . ?
C43 C41 C42 86(4) . . ?
C43 C41 C44 138(4) . . ?
C44 C41 C42 110(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C4 C47 H47A 109.5 . . ?
C4 C47 H47B 109.5 . . ?
C4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C15 C50 H50A 109.5 . . ?
C15 C50 H50B 109.5 . . ?
C15 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C26 C53 H53A 109.5 . . ?
C26 C53 H53B 109.5 . . ?
C26 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C37 C56 H56A 109.5 . . ?
C37 C56 H56B 109.5 . . ?
C37 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O60 C59 O65 114.1(18) . . ?
N58 C59 O60 115(2) . . ?
N58 C59 O65 130.0(18) . . ?
O60 C61 C62 111.8(19) . . ?
O60 C61 C63 120.6(15) . . ?
O60 C61 C64 104.6(17) . . ?
C62 C61 C64 99(2) . . ?
C63 C61 C62 98(3) . . ?
C63 C61 C64 120.5(18) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
O1 C36 C37 N58 -61(3) . . . . ?
O1 C36 C37 C56 55(2) . . . . ?
O2 C3 C4 N5 159.8(5) . . . . ?
O2 C3 C4 C47 -77.9(6) . . . . ?
O46 C3 C4 N5 -20.8(8) . . . . ?
O46 C3 C4 C47 101.5(6) . . . . ?
O48 C6 C7 C8 -37.9(8) . . . . ?
O48 C6 C7 C12 82.6(8) . . . . ?
O49 C14 C15 N16 -31.2(7) . . . . ?
O49 C14 C15 C50 88.0(7) . . . . ?
O51 C17 C18 C19 -34.1(8) . . . . ?
O51 C17 C18 C23 87.5(7) . . . . ?
O52 C25 C26 N27 -39.0(8) . . . . ?
O52 C25 C26 C53 79.6(8) . . . . ?
O54 C28 C29 C30 -42.8(11) . . . . ?
O54 C28 C29 C34 81.7(9) . . . . ?
O55 C36 C37 N38 -33(3) . . . . ?
O55 C36 C37 C56 93(3) . . . . ?
N5 C6 C7 C8 143.8(6) . . . . ?
N5 C6 C7 C12 -95.6(6) . . . . ?
N13 C14 C15 N16 148.4(5) . . . . ?
N13 C14 C15 C50 -92.5(6) . . . . ?
N16 C17 C18 C19 149.3(5) . . . . ?
N16 C17 C18 C23 -89.0(6) . . . . ?
N24 C25 C26 N27 143.8(5) . . . . ?
N24 C25 C26 C53 -97.6(7) . . . . ?
N27 C28 C29 C30 144.3(8) . . . . ?
N27 C28 C29 C34 -91.2(8) . . . . ?
N35 C36 C37 N38 140.2(11) . . . . ?
N35 C36 C37 N58 149.2(11) . . . . ?
N35 C36 C37 C56 -94.3(9) . . . . ?
C1 O2 C3 O46 0.8(9) . . . . ?
C1 O2 C3 C4 -179.8(6) . . . . ?
C4 N5 C6 O48 -10.2(8) . . . . ?
C4 N5 C6 C7 168.1(5) . . . . ?
C6 N5 C4 C3 -66.2(6) . . . . ?
C6 N5 C4 C47 171.3(5) . . . . ?
C6 C7 C8 C9 83.8(8) . . . . ?
C6 C7 C12 N13 60.0(7) . . . . ?
C6 C7 C12 C11 -65.5(8) . . . . ?
C7 C8 C9 C10 8.7(13) . . . . ?
C8 C7 C12 N13 -177.8(6) . . . . ?
C8 C7 C12 C11 56.7(8) . . . . ?
C8 C9 C10 C11 2.8(14) . . . . ?
C9 C10 C11 C12 16.7(11) . . . . ?
C10 C11 C12 N13 -169.7(5) . . . . ?
C10 C11 C12 C7 -46.3(8) . . . . ?
C12 N13 C14 O49 11.9(9) . . . . ?
C12 N13 C14 C15 -167.6(5) . . . . ?
C12 C7 C8 C9 -36.4(9) . . . . ?
C14 N13 C12 C7 82.0(7) . . . . ?
C14 N13 C12 C11 -152.2(6) . . . . ?
C15 N16 C17 O51 -8.5(9) . . . . ?
C15 N16 C17 C18 168.2(5) . . . . ?
C17 N16 C15 C14 -62.6(6) . . . . ?
C17 N16 C15 C50 174.3(5) . . . . ?
C17 C18 C19 C20 83.0(6) . . . . ?
C17 C18 C23 N24 60.3(6) . . . . ?
C17 C18 C23 C22 -64.2(6) . . . . ?
C18 C19 C20 C21 13.2(9) . . . . ?
C19 C18 C23 N24 -175.9(5) . . . . ?
C19 C18 C23 C22 59.6(6) . . . . ?
C19 C20 C21 C22 -2.9(10) . . . . ?
C20 C21 C22 C23 21.6(9) . . . . ?
C21 C22 C23 N24 -174.5(5) . . . . ?
C21 C22 C23 C18 -50.4(7) . . . . ?
C23 N24 C25 O52 4.5(8) . . . . ?
C23 N24 C25 C26 -178.4(5) . . . . ?
C23 C18 C19 C20 -40.2(6) . . . . ?
C25 N24 C23 C18 82.3(6) . . . . ?
C25 N24 C23 C22 -153.3(5) . . . . ?
C26 N27 C28 O54 -5.9(11) . . . . ?
C26 N27 C28 C29 167.1(6) . . . . ?
C28 N27 C26 C25 -56.4(8) . . . . ?
C28 N27 C26 C53 -176.5(6) . . . . ?
C28 C29 C30 C31 85.4(13) . . . . ?
C28 C29 C34 N35 55.1(8) . . . . ?
C28 C29 C34 C33 -69.7(8) . . . . ?
C29 C30 C31 C32 14.9(19) . . . . ?
C30 C29 C34 N35 178.3(8) . . . . ?
C30 C29 C34 C33 53.4(10) . . . . ?
C30 C31 C32 C33 -8.3(18) . . . . ?
C31 C32 C33 C34 24.2(14) . . . . ?
C32 C33 C34 N35 -174.2(9) . . . . ?
C32 C33 C34 C29 -47.0(11) . . . . ?
C34 N35 C36 O1 42(3) . . . . ?
C34 N35 C36 O55 4(4) . . . . ?
C34 N35 C36 C37 -168.5(9) . . . . ?
C34 C29 C30 C31 -37.1(14) . . . . ?
C36 N35 C34 C29 82.8(10) . . . . ?
C36 N35 C34 C33 -151.1(8) . . . . ?
C37 N38 C39 O40 165(2) . . . . ?
C37 N38 C39 O57 30(4) . . . . ?
C37 N58 C59 O60 168.1(17) . . . . ?
C37 N58 C59 O65 -1(3) . . . . ?
C39 O40 C41 C42 87(4) . . . . ?
C39 O40 C41 C43 -6(5) . . . . ?
C39 O40 C41 C44 -158(3) . . . . ?
C39 N38 C37 C36 -63(3) . . . . ?
C39 N38 C37 C56 177(2) . . . . ?
C41 O40 C39 O57 -40(4) . . . . ?
C41 O40 C39 N38 175(3) . . . . ?
C59 O60 C61 C62 79(3) . . . . ?
C59 O60 C61 C63 -35(4) . . . . ?
C59 O60 C61 C64 -175(2) . . . . ?
C59 N58 C37 C36 -57(2) . . . . ?
C59 N58 C37 C56 -178.6(17) . . . . ?
C61 O60 C59 O65 3(3) . . . . ?
C61 O60 C59 N58 -169(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.081 -0.085 596.6 105.1 ?
2 0.155 0.919 0.208 10.3 0.0 ?
3 0.500 -0.893 -0.551 596.6 105.1 ?
4 0.345 0.419 0.792 10.3 0.0 ?
5 0.655 0.419 0.208 10.3 0.0 ?
6 0.845 0.919 0.792 10.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ala-ACHE_5mer_moon234
_database_code_depnum_ccdc_archive 'CCDC 1033549'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_audit_creation_date             2014-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H45 N5 O8'
_chemical_formula_sum            'C29 H45 N5 O8'
_chemical_formula_weight         591.70
_chemical_absolute_configuration syn
_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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2829(8)
_cell_length_b                   17.955(2)
_cell_length_c                   23.143(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3857.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9709
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0719 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.9120.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            130459
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.072
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6707
_reflns_number_total             7600
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.9-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+0.5860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1258
_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:
 C6(H6), C17(H17), C28(H28), C25(H25), C9(H9), C20(H20), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C21(H21A,H21B), C10(H10A,H10B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N27(H27), N16(H16), N8(H8), N19(H19), C23(H23), C22(H22), C11(H11),
 C12(H12)
2.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C35(H35A,H35B,H35C), C1(H1A,H1B,
 H1C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C)
;


_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.058 0.670 230 45 ' '
2 -0.030 0.442 0.330 230 45 ' '
3 -0.002 0.558 0.830 230 45 ' '
4 -0.045 0.942 0.170 230 45 ' '
_platon_squeeze_details          
; ?
;

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
O3 O 0.5746(2) 1.27528(11) -0.11693(8) 0.0378(4) Uani 1 1 d . . . . .
O34 O 0.3943(2) 1.18962(11) -0.12579(8) 0.0399(5) Uani 1 1 d . . . . .
O37 O 0.0337(2) 0.98327(11) -0.12263(10) 0.0442(5) Uani 1 1 d . . . . .
O42 O 0.0937(2) 0.81255(14) -0.21952(9) 0.0498(6) Uani 1 1 d . . . . .
O39 O 0.3704(3) 0.96379(12) -0.06840(9) 0.0494(6) Uani 1 1 d . . . . .
O36 O 0.2494(3) 1.22123(11) -0.00982(10) 0.0508(6) Uani 1 1 d . . . . .
N5 N 0.5319(3) 1.19895(12) -0.04497(9) 0.0328(5) Uani 1 1 d . . . . .
H5 H 0.6074 1.2209 -0.0295 0.039 Uiso 1 1 calc R . . . .
N27 N -0.0041(2) 0.82656(13) -0.10863(9) 0.0350(5) Uani 1 1 d . . . . .
H27 H 0.0076 0.8732 -0.0978 0.042 Uiso 1 1 calc R . . . .
N16 N 0.2203(2) 1.05776(12) -0.14311(10) 0.0336(5) Uani 1 1 d . . . . .
H16 H 0.2550 1.1033 -0.1455 0.040 Uiso 1 1 calc R . . . .
N8 N 0.2139(3) 1.09600(13) -0.01149(11) 0.0397(6) Uani 1 1 d . . . . .
H8 H 0.2556 1.0525 -0.0062 0.048 Uiso 1 1 calc R . . . .
O30 O -0.1202(3) 0.76946(16) -0.24928(10) 0.0636(7) Uani 1 1 d . . . . .
N19 N 0.3154(2) 0.86808(12) -0.12886(10) 0.0333(5) Uani 1 1 d . . . . .
H19 H 0.2915 0.8547 -0.1642 0.040 Uiso 1 1 calc R . . . .
O40 O 0.0475(3) 0.70692(13) -0.09116(12) 0.0620(7) Uani 1 1 d . . . . .
C4 C 0.4907(3) 1.21877(14) -0.09805(11) 0.0305(6) Uani 1 1 d . . . . .
C6 C 0.4568(3) 1.14262(15) -0.01198(12) 0.0365(6) Uani 1 1 d . . . . .
H6 H 0.4752 1.0927 -0.0296 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2967(3) 1.15741(15) -0.01159(11) 0.0352(6) Uani 1 1 d . . . . .
C18 C 0.3317(3) 0.94106(15) -0.11659(12) 0.0341(6) Uani 1 1 d . . . . .
C29 C -0.0299(3) 0.79811(17) -0.20996(12) 0.0405(7) Uani 1 1 d . . . . .
C17 C 0.3018(3) 0.99478(16) -0.16569(12) 0.0371(6) Uani 1 1 d . . . . .
H17 H 0.2436 0.9690 -0.1961 0.045 Uiso 1 1 calc R . . . .
C15 C 0.0912(3) 1.04511(15) -0.11856(13) 0.0373(6) Uani 1 1 d . . . . .
C28 C -0.1080(3) 0.80896(17) -0.15292(12) 0.0384(6) Uani 1 1 d . . . . .
H28 H -0.1548 0.7607 -0.1424 0.046 Uiso 1 1 calc R . . . .
C26 C 0.0746(3) 0.77311(17) -0.08378(12) 0.0394(7) Uani 1 1 d . . . . .
C25 C 0.2008(3) 0.79940(16) -0.04710(12) 0.0368(6) Uani 1 1 d . . . . .
H25 H 0.1748 0.8481 -0.0289 0.044 Uiso 1 1 calc R . . . .
C9 C 0.0589(3) 1.09812(17) -0.01970(15) 0.0447(7) Uani 1 1 d . . . . .
H9 H 0.0210 1.1427 0.0012 0.054 Uiso 1 1 calc R . . . .
C23 C 0.3264(4) 0.67922(18) -0.01879(14) 0.0477(8) Uani 1 1 d . . . . .
H23 H 0.3365 0.6379 0.0065 0.057 Uiso 1 1 calc R . . . .
C20 C 0.3366(3) 0.81072(16) -0.08491(12) 0.0362(6) Uani 1 1 d . . . . .
H20 H 0.4161 0.8278 -0.0589 0.043 Uiso 1 1 calc R . . . .
C2 C 0.5388(4) 1.31740(19) -0.16950(13) 0.0472(8) Uani 1 1 d . . . . .
C14 C 0.0240(3) 1.10807(16) -0.08499(15) 0.0431(7) Uani 1 1 d . . . . .
H14 H 0.0673 1.1560 -0.0985 0.052 Uiso 1 1 calc R . . . .
C24 C 0.2358(4) 0.74352(18) 0.00090(14) 0.0470(7) Uani 1 1 d . . . . .
H24A H 0.2869 0.7699 0.0324 0.056 Uiso 1 1 calc R . . . .
H24B H 0.1444 0.7240 0.0170 0.056 Uiso 1 1 calc R . . . .
C22 C 0.3927(4) 0.67664(17) -0.06901(15) 0.0512(8) Uani 1 1 d . . . . .
H22 H 0.4484 0.6338 -0.0779 0.061 Uiso 1 1 calc R . . . .
C21 C 0.3848(4) 0.73800(17) -0.11287(14) 0.0460(7) Uani 1 1 d . . . . .
H21A H 0.3159 0.7240 -0.1437 0.055 Uiso 1 1 calc R . . . .
H21B H 0.4806 0.7450 -0.1309 0.055 Uiso 1 1 calc R . . . .
C38 C 0.4423(4) 1.02234(19) -0.19206(15) 0.0495(8) Uani 1 1 d . . . . .
H38A H 0.4212 1.0565 -0.2240 0.074 Uiso 1 1 calc GR . . . .
H38B H 0.4977 0.9798 -0.2066 0.074 Uiso 1 1 calc GR . . . .
H38C H 0.4987 1.0485 -0.1625 0.074 Uiso 1 1 calc GR . . . .
C41 C -0.2259(4) 0.8680(2) -0.15760(15) 0.0529(8) Uani 1 1 d . . . . .
H41A H -0.2752 0.8728 -0.1203 0.079 Uiso 1 1 calc GR . . . .
H41B H -0.2954 0.8532 -0.1873 0.079 Uiso 1 1 calc GR . . . .
H41C H -0.1826 0.9159 -0.1681 0.079 Uiso 1 1 calc GR . . . .
C35 C 0.5144(4) 1.1432(2) 0.04989(13) 0.0551(9) Uani 1 1 d . . . . .
H35A H 0.6182 1.1332 0.0495 0.083 Uiso 1 1 calc GR . . . .
H35B H 0.4654 1.1047 0.0725 0.083 Uiso 1 1 calc GR . . . .
H35C H 0.4967 1.1921 0.0673 0.083 Uiso 1 1 calc GR . . . .
C10 C -0.0126(4) 1.02901(18) 0.00648(17) 0.0572(9) Uani 1 1 d . . . . .
H10A H 0.0401 0.9839 -0.0061 0.069 Uiso 1 1 calc R . . . .
H10B H -0.0071 1.0317 0.0491 0.069 Uiso 1 1 calc R . . . .
C11 C -0.1661(4) 1.0231(2) -0.0115(2) 0.0683(12) Uani 1 1 d . . . . .
H11 H -0.2278 0.9917 0.0104 0.082 Uiso 1 1 calc R . . . .
C13 C -0.1394(4) 1.11155(19) -0.0942(2) 0.0636(11) Uani 1 1 d . . . . .
H13A H -0.1730 1.1630 -0.0866 0.076 Uiso 1 1 calc R . . . .
H13B H -0.1611 1.0997 -0.1351 0.076 Uiso 1 1 calc R . . . .
C1 C 0.6598(4) 1.3745(2) -0.17075(17) 0.0598(10) Uani 1 1 d . . . . .
H1A H 0.6624 1.4013 -0.1339 0.090 Uiso 1 1 calc GR . . . .
H1B H 0.6430 1.4098 -0.2023 0.090 Uiso 1 1 calc GR . . . .
H1C H 0.7519 1.3490 -0.1769 0.090 Uiso 1 1 calc GR . . . .
C32 C 0.3927(5) 1.3556(2) -0.16022(18) 0.0648(10) Uani 1 1 d . . . . .
H32A H 0.3166 1.3179 -0.1586 0.097 Uiso 1 1 calc GR . . . .
H32B H 0.3737 1.3899 -0.1923 0.097 Uiso 1 1 calc GR . . . .
H32C H 0.3946 1.3836 -0.1238 0.097 Uiso 1 1 calc GR . . . .
C12 C -0.2213(4) 1.0586(2) -0.0558(3) 0.0771(14) Uani 1 1 d . . . . .
H12 H -0.3201 1.0503 -0.0644 0.092 Uiso 1 1 calc R . . . .
C33 C 0.5399(5) 1.2683(3) -0.22219(16) 0.0693(11) Uani 1 1 d . . . . .
H33A H 0.6292 1.2392 -0.2230 0.104 Uiso 1 1 calc GR . . . .
H33B H 0.5341 1.2993 -0.2570 0.104 Uiso 1 1 calc GR . . . .
H33C H 0.4571 1.2345 -0.2209 0.104 Uiso 1 1 calc GR . . . .
C31 C -0.0562(5) 0.7555(4) -0.30513(18) 0.107(2) Uani 1 1 d . . . . .
H31A H 0.0302 0.7248 -0.3004 0.160 Uiso 1 1 calc GR . . . .
H31B H -0.0300 0.8030 -0.3232 0.160 Uiso 1 1 calc GR . . . .
H31C H -0.1256 0.7293 -0.3297 0.160 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
O3 C4 1.352(3) . ?
O3 C2 1.471(4) . ?
O34 C4 1.220(3) . ?
O37 C15 1.236(3) . ?
O42 C29 1.197(4) . ?
O39 C18 1.241(3) . ?
O36 C7 1.228(3) . ?
N5 H5 0.8800 . ?
N5 C4 1.335(3) . ?
N5 C6 1.447(4) . ?
N27 H27 0.8800 . ?
N27 C28 1.442(3) . ?
N27 C26 1.336(4) . ?
N16 H16 0.8800 . ?
N16 C17 1.457(4) . ?
N16 C15 1.346(4) . ?
N8 H8 0.8800 . ?
N8 C7 1.344(4) . ?
N8 C9 1.452(4) . ?
O30 C29 1.340(4) . ?
O30 C31 1.444(5) . ?
N19 H19 0.8800 . ?
N19 C18 1.349(3) . ?
N19 C20 1.461(4) . ?
O40 C26 1.227(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.509(4) . ?
C6 C35 1.529(4) . ?
C18 C17 1.516(4) . ?
C29 C28 1.518(4) . ?
C17 H17 1.0000 . ?
C17 C38 1.523(4) . ?
C15 C14 1.507(4) . ?
C28 H28 1.0000 . ?
C28 C41 1.528(4) . ?
C26 C25 1.522(4) . ?
C25 H25 1.0000 . ?
C25 C20 1.548(4) . ?
C25 C24 1.532(4) . ?
C9 H9 1.0000 . ?
C9 C14 1.556(5) . ?
C9 C10 1.532(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.499(5) . ?
C23 C22 1.316(5) . ?
C20 H20 1.0000 . ?
C20 C21 1.524(4) . ?
C2 C1 1.521(5) . ?
C2 C32 1.535(6) . ?
C2 C33 1.504(5) . ?
C14 H14 1.0000 . ?
C14 C13 1.533(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C21 1.500(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.489(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.311(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.507(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C12 H12 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C4 O3 C2 121.5(2) . . ?
C4 N5 H5 118.9 . . ?
C4 N5 C6 122.3(2) . . ?
C6 N5 H5 118.9 . . ?
C28 N27 H27 119.5 . . ?
C26 N27 H27 119.5 . . ?
C26 N27 C28 120.9(2) . . ?
C17 N16 H16 120.6 . . ?
C15 N16 H16 120.6 . . ?
C15 N16 C17 118.8(2) . . ?
C7 N8 H8 118.5 . . ?
C7 N8 C9 123.0(2) . . ?
C9 N8 H8 118.5 . . ?
C29 O30 C31 114.7(3) . . ?
C18 N19 H19 119.2 . . ?
C18 N19 C20 121.5(2) . . ?
C20 N19 H19 119.2 . . ?
O34 C4 O3 125.1(2) . . ?
O34 C4 N5 125.5(2) . . ?
N5 C4 O3 109.4(2) . . ?
N5 C6 H6 109.2 . . ?
N5 C6 C7 110.8(2) . . ?
N5 C6 C35 108.7(2) . . ?
C7 C6 H6 109.2 . . ?
C7 C6 C35 109.8(3) . . ?
C35 C6 H6 109.2 . . ?
O36 C7 N8 124.1(3) . . ?
O36 C7 C6 121.1(3) . . ?
N8 C7 C6 114.7(2) . . ?
O39 C18 N19 122.8(3) . . ?
O39 C18 C17 121.2(2) . . ?
N19 C18 C17 116.1(2) . . ?
O42 C29 O30 123.9(3) . . ?
O42 C29 C28 126.2(3) . . ?
O30 C29 C28 110.0(3) . . ?
N16 C17 C18 108.7(2) . . ?
N16 C17 H17 109.3 . . ?
N16 C17 C38 109.6(2) . . ?
C18 C17 H17 109.3 . . ?
C18 C17 C38 110.5(2) . . ?
C38 C17 H17 109.3 . . ?
O37 C15 N16 120.3(3) . . ?
O37 C15 C14 122.3(3) . . ?
N16 C15 C14 117.4(2) . . ?
N27 C28 C29 109.1(2) . . ?
N27 C28 H28 107.9 . . ?
N27 C28 C41 112.2(2) . . ?
C29 C28 H28 107.9 . . ?
C29 C28 C41 111.7(2) . . ?
C41 C28 H28 107.9 . . ?
N27 C26 C25 116.0(3) . . ?
O40 C26 N27 121.6(3) . . ?
O40 C26 C25 122.4(3) . . ?
C26 C25 H25 108.6 . . ?
C26 C25 C20 110.6(2) . . ?
C26 C25 C24 111.4(2) . . ?
C20 C25 H25 108.6 . . ?
C24 C25 H25 108.6 . . ?
C24 C25 C20 108.9(2) . . ?
N8 C9 H9 107.8 . . ?
N8 C9 C14 109.6(2) . . ?
N8 C9 C10 110.9(3) . . ?
C14 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C10 C9 C14 112.8(3) . . ?
C24 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
C22 C23 C24 123.9(3) . . ?
N19 C20 C25 112.1(2) . . ?
N19 C20 H20 107.6 . . ?
N19 C20 C21 110.4(2) . . ?
C25 C20 H20 107.6 . . ?
C21 C20 C25 111.5(2) . . ?
C21 C20 H20 107.6 . . ?
O3 C2 C1 101.2(3) . . ?
O3 C2 C32 108.3(3) . . ?
O3 C2 C33 111.6(3) . . ?
C1 C2 C32 110.7(3) . . ?
C33 C2 C1 112.0(3) . . ?
C33 C2 C32 112.4(3) . . ?
C15 C14 C9 109.2(2) . . ?
C15 C14 H14 108.6 . . ?
C15 C14 C13 111.6(3) . . ?
C9 C14 H14 108.6 . . ?
C13 C14 C9 110.2(3) . . ?
C13 C14 H14 108.6 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 C25 113.8(3) . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C23 C22 H22 118.4 . . ?
C23 C22 C21 123.3(3) . . ?
C21 C22 H22 118.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 C20 110.9(3) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C17 C38 H38A 109.5 . . ?
C17 C38 H38B 109.5 . . ?
C17 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C41 H41A 109.5 . . ?
C28 C41 H41B 109.5 . . ?
C28 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C6 C35 H35A 109.5 . . ?
C6 C35 H35B 109.5 . . ?
C6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.2(3) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11 118.0 . . ?
C12 C11 C10 123.9(4) . . ?
C12 C11 H11 118.0 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C12 C13 C14 113.0(3) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C32 H32A 109.5 . . ?
C2 C32 H32B 109.5 . . ?
C2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C12 C13 124.8(4) . . ?
C11 C12 H12 117.6 . . ?
C13 C12 H12 117.6 . . ?
C2 C33 H33A 109.5 . . ?
C2 C33 H33B 109.5 . . ?
C2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
O37 C15 C14 C9 81.7(3) . . . . ?
O37 C15 C14 C13 -40.4(4) . . . . ?
O42 C29 C28 N27 -10.5(4) . . . . ?
O42 C29 C28 C41 114.0(4) . . . . ?
O39 C18 C17 N16 -43.0(4) . . . . ?
O39 C18 C17 C38 77.3(4) . . . . ?
N5 C6 C7 O36 -36.2(4) . . . . ?
N5 C6 C7 N8 145.7(2) . . . . ?
N27 C26 C25 C20 -86.8(3) . . . . ?
N27 C26 C25 C24 152.0(3) . . . . ?
N16 C15 C14 C9 -96.4(3) . . . . ?
N16 C15 C14 C13 141.5(3) . . . . ?
N8 C9 C14 C15 57.9(3) . . . . ?
N8 C9 C14 C13 -179.2(2) . . . . ?
N8 C9 C10 C11 -168.9(3) . . . . ?
O30 C29 C28 N27 169.5(2) . . . . ?
O30 C29 C28 C41 -66.0(3) . . . . ?
N19 C18 C17 N16 137.8(3) . . . . ?
N19 C18 C17 C38 -101.9(3) . . . . ?
N19 C20 C21 C22 -174.4(3) . . . . ?
O40 C26 C25 C20 91.9(4) . . . . ?
O40 C26 C25 C24 -29.3(4) . . . . ?
C4 O3 C2 C1 178.2(3) . . . . ?
C4 O3 C2 C32 61.8(3) . . . . ?
C4 O3 C2 C33 -62.5(4) . . . . ?
C4 N5 C6 C7 -49.5(3) . . . . ?
C4 N5 C6 C35 -170.2(3) . . . . ?
C6 N5 C4 O3 176.4(2) . . . . ?
C6 N5 C4 O34 -5.0(4) . . . . ?
C7 N8 C9 C14 78.3(3) . . . . ?
C7 N8 C9 C10 -156.5(3) . . . . ?
C18 N19 C20 C25 82.9(3) . . . . ?
C18 N19 C20 C21 -152.2(3) . . . . ?
C17 N16 C15 O37 -10.4(4) . . . . ?
C17 N16 C15 C14 167.7(3) . . . . ?
C15 N16 C17 C18 -60.0(3) . . . . ?
C15 N16 C17 C38 179.2(3) . . . . ?
C15 C14 C13 C12 82.9(4) . . . . ?
C28 N27 C26 O40 -10.9(4) . . . . ?
C28 N27 C26 C25 167.9(2) . . . . ?
C26 N27 C28 C29 -79.6(3) . . . . ?
C26 N27 C28 C41 156.2(3) . . . . ?
C26 C25 C20 N19 62.1(3) . . . . ?
C26 C25 C20 C21 -62.2(3) . . . . ?
C26 C25 C24 C23 81.7(3) . . . . ?
C25 C20 C21 C22 -49.1(3) . . . . ?
C9 N8 C7 O36 11.4(5) . . . . ?
C9 N8 C7 C6 -170.6(3) . . . . ?
C9 C14 C13 C12 -38.6(4) . . . . ?
C9 C10 C11 C12 18.1(5) . . . . ?
C23 C22 C21 C20 19.2(5) . . . . ?
C20 N19 C18 O39 2.7(4) . . . . ?
C20 N19 C18 C17 -178.1(2) . . . . ?
C20 C25 C24 C23 -40.6(3) . . . . ?
C2 O3 C4 O34 12.2(4) . . . . ?
C2 O3 C4 N5 -169.1(2) . . . . ?
C14 C9 C10 C11 -45.5(4) . . . . ?
C14 C13 C12 C11 12.4(6) . . . . ?
C24 C25 C20 N19 -175.2(2) . . . . ?
C24 C25 C20 C21 60.5(3) . . . . ?
C24 C23 C22 C21 -0.3(5) . . . . ?
C22 C23 C24 C25 12.0(5) . . . . ?
C35 C6 C7 O36 83.8(3) . . . . ?
C35 C6 C7 N8 -94.2(3) . . . . ?
C10 C9 C14 C15 -66.2(3) . . . . ?
C10 C9 C14 C13 56.8(3) . . . . ?
C10 C11 C12 C13 -1.4(6) . . . . ?
C31 O30 C29 O42 1.1(6) . . . . ?
C31 O30 C29 C28 -178.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
