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#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_jar127

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H80 N2 O4'
_chemical_formula_sum            'C48 H80 N2 O4'
_chemical_formula_weight         749.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.3390(11)
_cell_length_b                   7.4715(16)
_cell_length_c                   28.443(6)
_cell_angle_alpha                85.669(15)
_cell_angle_beta                 89.406(16)
_cell_angle_gamma                76.688(15)
_cell_volume                     1100.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1829
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      66.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             414
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.539
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   scale

_exptl_special_details           
; 
 Completeness is slightly low due to the integration software throwing out 
 reflections affected by slight twinning. A full-sphere was collected. 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11259
_diffrn_reflns_av_unetI/netI     0.1704
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.116
_diffrn_reflns_theta_max         67.429
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             3750
_reflns_number_gt                2223
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1326P)²+0.2071P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3750
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2562
_refine_ls_wR_factor_gt          0.2239
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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
N1 N 0.7557(5) 0.8874(3) 0.52416(8) 0.0252(6) Uani 1 1 d . . . . .
O1 O 1.1985(5) 0.5656(3) 0.38628(7) 0.0354(6) Uani 1 1 d . . . . .
O2 O 0.8651(4) 0.4329(2) 0.40325(7) 0.0266(6) Uani 1 1 d . . . . .
C1 C 0.6430(6) 0.7534(3) 0.51441(10) 0.0269(8) Uani 1 1 d . . . . .
H1A H 0.5103 0.7292 0.5347 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7075(6) 0.6464(3) 0.47631(10) 0.0258(7) Uani 1 1 d . . . . .
H2A H 0.6178 0.5545 0.4702 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9074(6) 0.6778(3) 0.44740(9) 0.0222(7) Uani 1 1 d . . . . .
C4 C 1.0257(6) 0.8172(3) 0.45642(10) 0.0251(7) Uani 1 1 d . . . . .
H4A H 1.1615 0.8416 0.4369 0.030 Uiso 1 1 calc R U . . .
C5 C 0.9429(6) 0.9226(3) 0.49472(9) 0.0213(7) Uani 1 1 d . . . . .
C6 C 1.0104(6) 0.5552(4) 0.40872(10) 0.0247(7) Uani 1 1 d . . . . .
C7 C 0.9593(6) 0.2972(4) 0.36955(10) 0.0264(7) Uani 1 1 d . . . . .
H7A H 1.1225 0.2137 0.3810 0.032 Uiso 1 1 calc R U . . .
H7B H 0.9916 0.3592 0.3388 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7555(6) 0.1888(4) 0.36410(10) 0.0256(7) Uani 1 1 d . . . . .
H8A H 0.5948 0.2738 0.3520 0.031 Uiso 1 1 calc R U . . .
H8B H 0.7187 0.1333 0.3954 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8390(6) 0.0376(4) 0.33077(10) 0.0254(7) Uani 1 1 d . . . . .
H9A H 0.9965 -0.0493 0.3436 0.031 Uiso 1 1 calc R U . . .
H9B H 0.8830 0.0932 0.3000 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6342(6) -0.0697(4) 0.32302(10) 0.0262(8) Uani 1 1 d . . . . .
H10A H 0.5912 -0.1256 0.3538 0.031 Uiso 1 1 calc R U . . .
H10B H 0.4764 0.0176 0.3105 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7144(6) -0.2205(4) 0.28950(10) 0.0265(8) Uani 1 1 d . . . . .
H11A H 0.8701 -0.3092 0.3024 0.032 Uiso 1 1 calc R U . . .
H11B H 0.7610 -0.1649 0.2589 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5078(6) -0.3251(4) 0.28097(10) 0.0274(8) Uani 1 1 d . . . . .
H12A H 0.4599 -0.3793 0.3116 0.033 Uiso 1 1 calc R U . . .
H12B H 0.3529 -0.2364 0.2678 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5871(6) -0.4774(4) 0.24790(10) 0.0256(7) Uani 1 1 d . . . . .
H13A H 0.7412 -0.5668 0.2612 0.031 Uiso 1 1 calc R U . . .
H13B H 0.6361 -0.4235 0.2173 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3784(6) -0.5804(4) 0.23928(10) 0.0266(8) Uani 1 1 d . . . . .
H14A H 0.3263 -0.6316 0.2700 0.032 Uiso 1 1 calc R U . . .
H14B H 0.2259 -0.4915 0.2253 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4591(6) -0.7362(4) 0.20711(10) 0.0270(8) Uani 1 1 d . . . . .
H15A H 0.6096 -0.8263 0.2214 0.032 Uiso 1 1 calc R U . . .
H15B H 0.5140 -0.6855 0.1766 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2496(6) -0.8367(4) 0.19788(10) 0.0281(8) Uani 1 1 d . . . . .
H16A H 0.0994 -0.7468 0.1834 0.034 Uiso 1 1 calc R U . . .
H16B H 0.1939 -0.8869 0.2284 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3315(6) -0.9936(4) 0.16582(10) 0.0278(8) Uani 1 1 d . . . . .
H17A H 0.3911 -0.9440 0.1355 0.033 Uiso 1 1 calc R U . . .
H17B H 0.4791 -1.0851 0.1806 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1195(6) -1.0910(4) 0.15575(10) 0.0283(8) Uani 1 1 d . . . . .
H18A H 0.0594 -1.1402 0.1860 0.034 Uiso 1 1 calc R U . . .
H18B H -0.0278 -0.9997 0.1408 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2020(6) -1.2483(4) 0.12390(10) 0.0286(8) Uani 1 1 d . . . . .
H19A H 0.3452 -1.3419 0.1393 0.034 Uiso 1 1 calc R U . . .
H19B H 0.2675 -1.2002 0.0940 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0143(7) -1.3410(4) 0.11269(11) 0.0326(8) Uani 1 1 d . . . . .
H20A H -0.0883 -1.3806 0.1427 0.039 Uiso 1 1 calc R U . . .
H20B H -0.1520 -1.2492 0.0953 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0696(6) -1.5076(4) 0.08365(10) 0.0304(8) Uani 1 1 d . . . . .
H21A H 0.1515 -1.4699 0.0543 0.036 Uiso 1 1 calc R U . . .
H21B H 0.2003 -1.6027 0.1018 0.036 Uiso 1 1 calc R U . . .
C22 C -0.1525(7) -1.5919(4) 0.07077(11) 0.0320(8) Uani 1 1 d . . . . .
H22A H -0.2356 -1.6276 0.1002 0.038 Uiso 1 1 calc R U . . .
H22B H -0.2820 -1.4967 0.0524 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0737(7) -1.7596(4) 0.04230(10) 0.0339(8) Uani 1 1 d . . . . .
H23A H 0.0516 -1.8567 0.0609 0.041 Uiso 1 1 calc R U . . .
H23B H 0.0131 -1.7253 0.0132 0.041 Uiso 1 1 calc R U . . .
C24 C -0.3001(7) -1.8373(4) 0.02888(12) 0.0409(9) Uani 1 1 d . . . . .
H24A H -0.3873 -1.8715 0.0575 0.061 Uiso 1 1 calc R U . . .
H24B H -0.2379 -1.9467 0.0113 0.061 Uiso 1 1 calc R U . . .
H24C H -0.4212 -1.7439 0.0092 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.329(3) . ?
N1 C5 1.357(4) . ?
O1 C6 1.199(3) . ?
O2 C6 1.346(3) . ?
O2 C7 1.450(3) . ?
C1 C2 1.389(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.392(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(4) . ?
C3 C6 1.503(4) . ?
C4 C5 1.400(4) . ?
C4 H4A 0.9500 . ?
C5 C5 1.477(5) 2_776 ?
C7 C8 1.514(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.515(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.515(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.513(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.521(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.524(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.519(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C1 N1 C5 117.7(2) . . ?
C6 O2 C7 115.7(2) . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 H2A 121.0 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 C6 118.9(3) . . ?
C2 C3 C6 121.8(2) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C5 116.5(3) . 2_776 ?
C4 C5 C5 121.5(3) . 2_776 ?
O1 C6 O2 125.2(3) . . ?
O1 C6 C3 123.9(3) . . ?
O2 C6 C3 110.9(3) . . ?
O2 C7 C8 107.6(2) . . ?
O2 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O2 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C7 C8 C9 112.0(3) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 113.3(3) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 113.9(3) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 C12 113.9(3) . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 114.3(3) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 114.0(3) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 114.2(3) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 114.2(3) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 114.0(3) . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 113.9(3) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 113.8(3) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 113.4(3) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 114.1(3) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 113.1(3) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 114.2(3) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 113.0(3) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-2



_database_code_depnum_ccdc_archive 'CCDC 977631'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global
_audit_creation_date             12-04-18
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'ac_l18_4_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?


_cell_length_a                   4.9987(11)
_cell_length_b                   5.3505(10)
_cell_length_c                   41.561(8)
_cell_angle_alpha                92.041(7)
_cell_angle_beta                 92.798(7)
_cell_angle_gamma                90.983(7)
_cell_volume                     1109.3(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C48 H80 N2 O4 
# Dc =      1.12 Fooo =    414.00 Mu =      0.70 M =    374.59
# Found Formula = C48 H80 N2 O4 
# Dc =      1.12 FOOO =    414.00 Mu =      0.70 M =    374.59

_chemical_formula_sum            'C48 H80 N2 O4'
_chemical_formula_moiety         'C48 H80 N2 O4'
_chemical_compound_source        ?
_chemical_formula_weight         749.17


_cell_measurement_reflns_used    1977
_cell_measurement_theta_min      4
_cell_measurement_theta_max      29
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.190

_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             414
_exptl_absorpt_coefficient_mu    0.070

# Sheldrick geometric approximatio 0.99 1.00 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            9800
_reflns_number_total             5357
_diffrn_reflns_av_R_equivalents  0.049
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5357 
# Theoretical number of reflections is about 12196 


_diffrn_reflns_theta_min         4.082
_diffrn_reflns_theta_max         29.352
_diffrn_measured_fraction_theta_max 0.881

_diffrn_reflns_theta_full        26.124
_diffrn_measured_fraction_theta_full 0.888


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       57
_reflns_limit_h_min              -6
_reflns_limit_h_max              6
_reflns_limit_k_min              -7
_reflns_limit_k_max              7
_reflns_limit_l_min              0
_reflns_limit_l_max              57

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.14
_refine_diff_density_max         0.59


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     0
_refine_ls_number_parameters     244
_oxford_refine_ls_R_factor_ref   0.1244
_refine_ls_wR_factor_ref         0.0950
_refine_ls_goodness_of_fit_ref   0.9591
_refine_ls_shift/su_max          0.0006392
_refine_ls_shift/su_mean         0.0000667


# The values computed from all data 
_oxford_reflns_number_all        5357
_refine_ls_R_factor_all          0.1856
_refine_ls_wR_factor_all         0.1300

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2900
_refine_ls_R_factor_gt           0.1325
_refine_ls_wR_factor_gt          0.0982

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.35 1.66 0.761 
;

# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.888      
RESPONSE: Problems with crystal quality, together with the difficulties
 to resolve the long axes, lead to this problem. This is try number 4,
 and it is the best dataset we could get.
;
_vrf_PLAT962_I                   
;
PROBLEM: Number of Input Relections with Sigma(Fo\^2) =  0         20      
RESPONSE: Careful testing showed that none of the sigmas are zero
;
# end Validation Reply Form

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C -1.2746(9) -0.4556(7) 0.47080(10) 0.0173 1.0000 Uani . . . . . .
C2 C -1.1227(9) -0.4967(7) 0.44416(10) 0.0192 1.0000 Uani . . . . . .
C3 C -0.9174(9) -0.3272(7) 0.43875(10) 0.0151 1.0000 Uani . . . . . .
C4 C -0.8684(8) -0.1249(7) 0.46015(10) 0.0164 1.0000 Uani . . . . . .
C5 C -1.0256(8) -0.1027(7) 0.48744(10) 0.0147 1.0000 Uani . . . . . .
C6 C -0.7568(9) -0.3784(7) 0.40986(10) 0.0189 1.0000 Uani . . . . . .
C7 C -0.4472(9) -0.2290(7) 0.37333(10) 0.0191 1.0000 Uani . . . . . .
C8 C -0.3210(10) 0.0162(7) 0.36376(11) 0.0219 1.0000 Uani . . . . . .
C9 C -0.1662(10) -0.0208(7) 0.33310(11) 0.0217 1.0000 Uani . . . . . .
C10 C -0.0644(9) 0.2277(7) 0.32045(11) 0.0219 1.0000 Uani . . . . . .
C11 C 0.1053(10) 0.1956(7) 0.29090(10) 0.0210 1.0000 Uani . . . . . .
C12 C 0.2033(9) 0.4457(7) 0.27828(11) 0.0203 1.0000 Uani . . . . . .
C13 C 0.3784(10) 0.4153(7) 0.24907(10) 0.0218 1.0000 Uani . . . . . .
C14 C 0.4728(10) 0.6660(7) 0.23656(11) 0.0231 1.0000 Uani . . . . . .
C15 C 0.6514(10) 0.6371(7) 0.20751(11) 0.0212 1.0000 Uani . . . . . .
C16 C 0.7444(10) 0.8889(7) 0.19486(11) 0.0244 1.0000 Uani . . . . . .
C17 C 0.9223(10) 0.8589(7) 0.16580(11) 0.0235 1.0000 Uani . . . . . .
C18 C 1.0133(10) 1.1105(7) 0.15309(11) 0.0240 1.0000 Uani . . . . . .
C19 C 1.1910(10) 1.0821(7) 0.12410(11) 0.0252 1.0000 Uani . . . . . .
C20 C 1.2823(11) 1.3328(8) 0.11136(11) 0.0275 1.0000 Uani . . . . . .
C21 C 1.4600(11) 1.3067(8) 0.08247(12) 0.0290 1.0000 Uani . . . . . .
C22 C 1.5502(11) 1.5558(8) 0.06934(12) 0.0310 1.0000 Uani . . . . . .
C23 C 1.7311(13) 1.5283(9) 0.04108(12) 0.0366 1.0000 Uani . . . . . .
C24 C 1.8164(13) 1.7782(9) 0.02743(12) 0.0403 1.0000 Uani . . . . . .
N1 N -1.2288(7) -0.2623(6) 0.49237(8) 0.0168 1.0000 Uani . . . . . .
O1 O -0.7699(7) -0.5758(6) 0.39470(8) 0.0331 1.0000 Uani . . . . . .
O2 O -0.5997(6) -0.1830(5) 0.40213(7) 0.0205 1.0000 Uani . . . . . .
H11 H -1.4175 -0.5665 0.4741 0.0203 1.0000 Uiso R . . . . .
H21 H -1.1576 -0.6347 0.4301 0.0236 1.0000 Uiso R . . . . .
H41 H -0.7355 -0.0068 0.4567 0.0191 1.0000 Uiso R . . . . .
H71 H -0.3052 -0.3462 0.3785 0.0231 1.0000 Uiso R . . . . .
H72 H -0.5628 -0.2997 0.3557 0.0227 1.0000 Uiso R . . . . .
H81 H -0.1977 0.0766 0.3815 0.0263 1.0000 Uiso R . . . . .
H82 H -0.4623 0.1373 0.3601 0.0263 1.0000 Uiso R . . . . .
H91 H -0.0127 -0.1257 0.3380 0.0253 1.0000 Uiso R . . . . .
H92 H -0.2806 -0.1064 0.3165 0.0250 1.0000 Uiso R . . . . .
H101 H 0.0420 0.3134 0.3378 0.0282 1.0000 Uiso R . . . . .
H102 H -0.2166 0.3305 0.3145 0.0282 1.0000 Uiso R . . . . .
H111 H 0.2595 0.0970 0.2969 0.0242 1.0000 Uiso R . . . . .
H112 H -0.0004 0.1070 0.2738 0.0241 1.0000 Uiso R . . . . .
H121 H 0.3056 0.5379 0.2954 0.0244 1.0000 Uiso R . . . . .
H122 H 0.0463 0.5405 0.2719 0.0240 1.0000 Uiso R . . . . .
H131 H 0.5341 0.3200 0.2554 0.0255 1.0000 Uiso R . . . . .
H132 H 0.2760 0.3250 0.2317 0.0256 1.0000 Uiso R . . . . .
H141 H 0.5747 0.7586 0.2537 0.0272 1.0000 Uiso R . . . . .
H142 H 0.3133 0.7598 0.2304 0.0273 1.0000 Uiso R . . . . .
H151 H 0.8054 0.5415 0.2143 0.0242 1.0000 Uiso R . . . . .
H152 H 0.5527 0.5442 0.1900 0.0245 1.0000 Uiso R . . . . .
H161 H 0.8464 0.9816 0.2120 0.0262 1.0000 Uiso R . . . . .
H162 H 0.5857 0.9824 0.1888 0.0263 1.0000 Uiso R . . . . .
H171 H 1.0766 0.7628 0.1723 0.0270 1.0000 Uiso R . . . . .
H172 H 0.8220 0.7656 0.1484 0.0275 1.0000 Uiso R . . . . .
H181 H 1.1147 1.2022 0.1702 0.0274 1.0000 Uiso R . . . . .
H182 H 0.8562 1.2054 0.1472 0.0270 1.0000 Uiso R . . . . .
H191 H 1.3479 0.9855 0.1303 0.0302 1.0000 Uiso R . . . . .
H192 H 1.0900 0.9911 0.1067 0.0304 1.0000 Uiso R . . . . .
H201 H 1.3764 1.4271 0.1287 0.0301 1.0000 Uiso R . . . . .
H202 H 1.1243 1.4254 0.1049 0.0301 1.0000 Uiso R . . . . .
H211 H 1.6199 1.2146 0.0890 0.0351 1.0000 Uiso R . . . . .
H212 H 1.3607 1.2126 0.0654 0.0353 1.0000 Uiso R . . . . .
H221 H 1.6462 1.6502 0.0867 0.0343 1.0000 Uiso R . . . . .
H222 H 1.3930 1.6485 0.0627 0.0342 1.0000 Uiso R . . . . .
H231 H 1.8930 1.4446 0.0484 0.0431 1.0000 Uiso R . . . . .
H232 H 1.6378 1.4276 0.0241 0.0434 1.0000 Uiso R . . . . .
H243 H 1.9300 1.7512 0.0093 0.0573 1.0000 Uiso R . . . . .
H242 H 1.9120 1.8783 0.0439 0.0571 1.0000 Uiso R . . . . .
H241 H 1.6583 1.8643 0.0203 0.0570 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1974(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.386(6) yes
C1 . N1 . 1.353(5) yes
C1 . H11 . 0.940 no
C2 . C3 . 1.390(6) yes
C2 . H21 . 0.934 no
C3 . C4 . 1.387(6) yes
C3 . C6 . 1.496(6) yes
C4 . C5 . 1.414(5) yes
C4 . H41 . 0.928 no
C5 . C5 2_356 1.499(8) yes
C5 . N1 . 1.344(5) yes
C6 . O1 . 1.209(5) yes
C6 . O2 . 1.354(5) yes
C7 . C8 . 1.520(6) yes
C7 . O2 . 1.466(5) yes
C7 . H71 . 0.976 no
C7 . H72 . 0.972 no
C8 . C9 . 1.532(6) yes
C8 . H81 . 0.978 no
C8 . H82 . 0.977 no
C9 . C10 . 1.534(5) yes
C9 . H91 . 0.976 no
C9 . H92 . 0.971 no
C10 . C11 . 1.533(6) yes
C10 . H101 . 0.971 no
C10 . H102 . 0.973 no
C11 . C12 . 1.536(5) yes
C11 . H111 . 0.969 no
C11 . H112 . 0.970 no
C12 . C13 . 1.536(6) yes
C12 . H121 . 0.970 no
C12 . H122 . 0.972 no
C13 . C14 . 1.531(5) yes
C13 . H131 . 0.968 no
C13 . H132 . 0.973 no
C14 . C15 . 1.541(6) yes
C14 . H141 . 0.971 no
C14 . H142 . 0.978 no
C15 . C16 . 1.536(5) yes
C15 . H151 . 0.968 no
C15 . H152 . 0.975 no
C16 . C17 . 1.540(6) yes
C16 . H161 . 0.972 no
C16 . H162 . 0.973 no
C17 . C18 . 1.533(5) yes
C17 . H171 . 0.967 no
C17 . H172 . 0.978 no
C18 . C19 . 1.536(6) yes
C18 . H181 . 0.968 no
C18 . H182 . 0.969 no
C19 . C20 . 1.530(5) yes
C19 . H191 . 0.976 no
C19 . H192 . 0.972 no
C20 . C21 . 1.532(7) yes
C20 . H201 . 0.965 no
C20 . H202 . 0.972 no
C21 . C22 . 1.527(6) yes
C21 . H211 . 0.978 no
C21 . H212 . 0.966 no
C22 . C23 . 1.521(7) yes
C22 . H221 . 0.967 no
C22 . H222 . 0.971 no
C23 . C24 . 1.533(6) yes
C23 . H231 . 0.972 no
C23 . H232 . 0.969 no
C24 . H243 . 0.972 no
C24 . H242 . 0.958 no
C24 . H241 . 0.961 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N1 . 123.4(4) yes
C2 . C1 . H11 . 118.8 no
N1 . C1 . H11 . 117.8 no
C1 . C2 . C3 . 118.5(4) yes
C1 . C2 . H21 . 120.9 no
C3 . C2 . H21 . 120.6 no
C2 . C3 . C4 . 119.5(4) yes
C2 . C3 . C6 . 117.0(4) yes
C4 . C3 . C6 . 123.6(4) yes
C3 . C4 . C5 . 118.4(4) yes
C3 . C4 . H41 . 121.0 no
C5 . C4 . H41 . 120.6 no
C5 2_356 C5 . C4 . 121.4(5) yes
C5 2_356 C5 . N1 . 116.2(4) yes
C4 . C5 . N1 . 122.4(4) yes
C3 . C6 . O1 . 122.7(4) yes
C3 . C6 . O2 . 113.8(3) yes
O1 . C6 . O2 . 123.5(4) yes
C8 . C7 . O2 . 108.9(3) yes
C8 . C7 . H71 . 108.9 no
O2 . C7 . H71 . 108.6 no
C8 . C7 . H72 . 110.3 no
O2 . C7 . H72 . 110.7 no
H71 . C7 . H72 . 109.4 no
C7 . C8 . C9 . 110.9(3) yes
C7 . C8 . H81 . 108.1 no
C9 . C8 . H81 . 109.3 no
C7 . C8 . H82 . 108.9 no
C9 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 110.0 no
C8 . C9 . C10 . 112.3(3) yes
C8 . C9 . H91 . 108.3 no
C10 . C9 . H91 . 108.8 no
C8 . C9 . H92 . 109.5 no
C10 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 108.5 no
C9 . C10 . C11 . 113.5(3) yes
C9 . C10 . H101 . 107.8 no
C11 . C10 . H101 . 109.2 no
C9 . C10 . H102 . 109.3 no
C11 . C10 . H102 . 108.0 no
H101 . C10 . H102 . 108.9 no
C10 . C11 . C12 . 113.0(3) yes
C10 . C11 . H111 . 108.1 no
C12 . C11 . H111 . 108.9 no
C10 . C11 . H112 . 109.1 no
C12 . C11 . H112 . 108.6 no
H111 . C11 . H112 . 109.3 no
C11 . C12 . C13 . 113.3(3) yes
C11 . C12 . H121 . 109.3 no
C13 . C12 . H121 . 108.6 no
C11 . C12 . H122 . 107.7 no
C13 . C12 . H122 . 108.5 no
H121 . C12 . H122 . 109.2 no
C12 . C13 . C14 . 112.8(3) yes
C12 . C13 . H131 . 108.4 no
C14 . C13 . H131 . 108.7 no
C12 . C13 . H132 . 109.0 no
C14 . C13 . H132 . 108.4 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . C15 . 113.2(3) yes
C13 . C14 . H141 . 109.3 no
C15 . C14 . H141 . 108.0 no
C13 . C14 . H142 . 107.5 no
C15 . C14 . H142 . 109.7 no
H141 . C14 . H142 . 109.1 no
C14 . C15 . C16 . 113.1(3) yes
C14 . C15 . H151 . 107.4 no
C16 . C15 . H151 . 109.8 no
C14 . C15 . H152 . 109.4 no
C16 . C15 . H152 . 108.4 no
H151 . C15 . H152 . 108.8 no
C15 . C16 . C17 . 112.8(3) yes
C15 . C16 . H161 . 109.0 no
C17 . C16 . H161 . 108.2 no
C15 . C16 . H162 . 107.9 no
C17 . C16 . H162 . 109.8 no
H161 . C16 . H162 . 109.0 no
C16 . C17 . C18 . 112.7(3) yes
C16 . C17 . H171 . 108.2 no
C18 . C17 . H171 . 110.0 no
C16 . C17 . H172 . 109.1 no
C18 . C17 . H172 . 108.4 no
H171 . C17 . H172 . 108.4 no
C17 . C18 . C19 . 113.0(3) yes
C17 . C18 . H181 . 108.5 no
C19 . C18 . H181 . 108.3 no
C17 . C18 . H182 . 108.7 no
C19 . C18 . H182 . 109.9 no
H181 . C18 . H182 . 108.3 no
C18 . C19 . C20 . 113.2(3) yes
C18 . C19 . H191 . 108.9 no
C20 . C19 . H191 . 109.3 no
C18 . C19 . H192 . 108.7 no
C20 . C19 . H192 . 107.9 no
H191 . C19 . H192 . 108.7 no
C19 . C20 . C21 . 113.6(4) yes
C19 . C20 . H201 . 108.4 no
C21 . C20 . H201 . 110.0 no
C19 . C20 . H202 . 108.4 no
C21 . C20 . H202 . 108.4 no
H201 . C20 . H202 . 107.9 no
C20 . C21 . C22 . 114.1(4) yes
C20 . C21 . H211 . 108.7 no
C22 . C21 . H211 . 108.1 no
C20 . C21 . H212 . 108.2 no
C22 . C21 . H212 . 108.5 no
H211 . C21 . H212 . 109.2 no
C21 . C22 . C23 . 113.8(4) yes
C21 . C22 . H221 . 107.9 no
C23 . C22 . H221 . 108.7 no
C21 . C22 . H222 . 108.9 no
C23 . C22 . H222 . 109.0 no
H221 . C22 . H222 . 108.5 no
C22 . C23 . C24 . 113.7(4) yes
C22 . C23 . H231 . 108.3 no
C24 . C23 . H231 . 107.5 no
C22 . C23 . H232 . 108.7 no
C24 . C23 . H232 . 108.8 no
H231 . C23 . H232 . 109.7 no
C23 . C24 . H243 . 110.8 no
C23 . C24 . H242 . 109.6 no
H243 . C24 . H242 . 109.3 no
C23 . C24 . H241 . 108.6 no
H243 . C24 . H241 . 109.4 no
H242 . C24 . H241 . 109.1 no
C1 . N1 . C5 . 117.8(3) yes
C7 . O2 . C6 . 114.2(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 . H11 . N1 2_246 152.20(12) 0.940 2.485 3.345(6) yes
C10 . H101 . O1 1_665 159.25(12) 0.971 2.549 3.474(6) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 18/04/12 at 14:38:41
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  24,X'S) H   ( 243,X'S) H   ( 242,X'S) H   ( 241,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 18/04/12 at 14:38:41
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 977632'
