# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2021

####################################################################### 
# 
# 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 
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data_nmopa
_database_code_depnum_ccdc_archive 'CCDC 1994190'
loop_
_audit_author_name
_audit_author_address
'Musti Swamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H63 N O3'
_chemical_formula_sum            'C32 H63 N O3'
_chemical_formula_weight         509.83
_chemical_absolute_configuration ?
_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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   8.7755(9)
_cell_length_b                   4.8774(5)
_cell_length_c                   72.679(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3110.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6958
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1997)'
_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    1.089
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_number            32662
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         1.121
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                6005
_reflns_number_total             7487
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 2284 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7487
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+0.6897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C25(H25A,H25B), C21(H21A,H21B), C26(H26A,H26B), C27(H27A,
 H27B), C22(H22A,H22B), C24(H24A,H24B), C20(H20A,H20B), C7(H7A,H7B), C3(H3A,
 H3B), C19(H19A,H19B), C9(H9A,H9B), C5(H5A,H5B), C29(H29A,H29B), C8(H8A,H8B),
 C6(H6A,H6B), C4(H4A,H4B), C10(H10A,H10B), C28(H28A,H28B), C11(H11A,H11B),
 C18(H18A,H18B), C31(H31A,H31B), C30(H30A,H30B), C2(H2A,H2B), C12(H12A,H12B),
 C13(H13A,H13B), C16(H16A,H16B), C15(H15A,H15B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.0674(5) 0.5228(8) 0.82474(5) 0.0659(13) Uani 1 1 d . . . . .
C23 C 0.6120(4) 0.6897(7) 0.90912(4) 0.0154(7) Uani 1 1 d . . . . .
H23A H 0.521041 0.721864 0.916888 0.018 Uiso 1 1 calc R . . . .
H23B H 0.625281 0.489002 0.907839 0.018 Uiso 1 1 calc R . . . .
C25 C 0.7795(4) 0.6873(7) 0.93786(4) 0.0155(7) Uani 1 1 d . . . . .
H25A H 0.688512 0.719683 0.945615 0.019 Uiso 1 1 calc R . . . .
H25B H 0.793459 0.486622 0.936703 0.019 Uiso 1 1 calc R . . . .
C21 C 0.4452(4) 0.6988(7) 0.88024(4) 0.0156(7) Uani 1 1 d . . . . .
H21A H 0.458005 0.498500 0.878677 0.019 Uiso 1 1 calc R . . . .
H21B H 0.353887 0.729649 0.887966 0.019 Uiso 1 1 calc R . . . .
C26 C 0.9186(4) 0.8097(7) 0.94733(4) 0.0156(7) Uani 1 1 d . . . . .
H26A H 0.904671 1.010468 0.948437 0.019 Uiso 1 1 calc R . . . .
H26B H 1.009529 0.777084 0.939562 0.019 Uiso 1 1 calc R . . . .
C27 C 0.9471(4) 0.6895(7) 0.96647(4) 0.0154(7) Uani 1 1 d . . . . .
H27A H 0.856122 0.722098 0.974223 0.019 Uiso 1 1 calc R . . . .
H27B H 0.960949 0.488746 0.965349 0.019 Uiso 1 1 calc R . . . .
C22 C 0.5846(4) 0.8144(7) 0.89006(4) 0.0157(7) Uani 1 1 d . . . . .
H22A H 0.572106 1.015199 0.891382 0.019 Uiso 1 1 calc R . . . .
H22B H 0.675676 0.781729 0.882329 0.019 Uiso 1 1 calc R . . . .
C24 C 0.7517(4) 0.8091(7) 0.91874(5) 0.0153(7) Uani 1 1 d . . . . .
H24A H 0.738600 1.009915 0.919918 0.018 Uiso 1 1 calc R . . . .
H24B H 0.842585 0.775781 0.910994 0.018 Uiso 1 1 calc R . . . .
C20 C 0.4204(4) 0.8298(7) 0.86151(4) 0.0157(7) Uani 1 1 d . . . . .
H20A H 0.512887 0.802844 0.853925 0.019 Uiso 1 1 calc R . . . .
H20B H 0.405478 1.029487 0.863136 0.019 Uiso 1 1 calc R . . . .
C7 C 0.2595(4) 0.6878(6) 0.65554(5) 0.0152(7) Uani 1 1 d . . . . .
H7A H 0.350354 0.718088 0.663354 0.018 Uiso 1 1 calc R . . . .
H7B H 0.244735 0.487421 0.654293 0.018 Uiso 1 1 calc R . . . .
C3 C 0.5945(4) 0.6886(7) 0.59837(5) 0.0167(7) Uani 1 1 d . . . . .
H3A H 0.580112 0.488094 0.597187 0.020 Uiso 1 1 calc R . . . .
H3B H 0.685609 0.719898 0.606119 0.020 Uiso 1 1 calc R . . . .
C19 C 0.2826(4) 0.7113(7) 0.85123(5) 0.0185(7) Uani 1 1 d . . . . .
H19A H 0.297808 0.512118 0.849327 0.022 Uiso 1 1 calc R . . . .
H19B H 0.189810 0.736305 0.858780 0.022 Uiso 1 1 calc R . . . .
C9 C 0.0906(4) 0.6891(7) 0.68410(5) 0.0159(7) Uani 1 1 d . . . . .
H9A H 0.181250 0.719671 0.691938 0.019 Uiso 1 1 calc R . . . .
H9B H 0.075840 0.488722 0.682875 0.019 Uiso 1 1 calc R . . . .
C5 C 0.4275(4) 0.6882(6) 0.62699(5) 0.0161(7) Uani 1 1 d . . . . .
H5A H 0.413207 0.487722 0.625753 0.019 Uiso 1 1 calc R . . . .
H5B H 0.518548 0.719166 0.634758 0.019 Uiso 1 1 calc R . . . .
C29 C 1.1139(4) 0.6902(7) 0.99511(4) 0.0153(7) Uani 1 1 d . . . . .
H29A H 1.022823 0.723061 1.002847 0.018 Uiso 1 1 calc R . . . .
H29B H 1.127321 0.489369 0.993970 0.018 Uiso 1 1 calc R . . . .
C8 C 0.1203(4) 0.8109(6) 0.66508(4) 0.0154(7) Uani 1 1 d . . . . .
H8A H 0.135070 1.011306 0.666318 0.019 Uiso 1 1 calc R . . . .
H8B H 0.029468 0.780664 0.657259 0.019 Uiso 1 1 calc R . . . .
C6 C 0.2886(4) 0.8096(6) 0.63663(5) 0.0154(7) Uani 1 1 d . . . . .
H6A H 0.303073 1.009997 0.637893 0.018 Uiso 1 1 calc R . . . .
H6B H 0.197644 0.779203 0.628833 0.018 Uiso 1 1 calc R . . . .
C4 C 0.4562(4) 0.8102(6) 0.60797(5) 0.0159(7) Uani 1 1 d . . . . .
H4A H 0.365074 0.779597 0.600206 0.019 Uiso 1 1 calc R . . . .
H4B H 0.470701 1.010681 0.609206 0.019 Uiso 1 1 calc R . . . .
C10 C -0.0490(4) 0.8127(6) 0.69359(4) 0.0153(7) Uani 1 1 d . . . . .
H10A H -0.034662 1.013410 0.694623 0.018 Uiso 1 1 calc R . . . .
H10B H -0.139650 0.780361 0.685774 0.018 Uiso 1 1 calc R . . . .
C28 C 1.0856(4) 0.8107(7) 0.97597(4) 0.0154(7) Uani 1 1 d . . . . .
H28A H 1.071779 1.011445 0.977099 0.018 Uiso 1 1 calc R . . . .
H28B H 1.176614 0.778081 0.968224 0.018 Uiso 1 1 calc R . . . .
C1 C 0.7644(5) 0.6915(8) 0.57010(5) 0.0270(9) Uani 1 1 d . . . . .
H1A H 0.853327 0.722893 0.577974 0.040 Uiso 1 1 calc GR . . . .
H1B H 0.780209 0.781276 0.558187 0.040 Uiso 1 1 calc GR . . . .
H1C H 0.750626 0.494059 0.568215 0.040 Uiso 1 1 calc GR . . . .
C11 C -0.0799(4) 0.6964(6) 0.71272(5) 0.0154(7) Uani 1 1 d . . . . .
H11A H 0.007965 0.737743 0.720800 0.018 Uiso 1 1 calc R . . . .
H11B H -0.089467 0.494594 0.711852 0.018 Uiso 1 1 calc R . . . .
C18 C 0.2606(4) 0.8511(7) 0.83262(4) 0.0150(7) Uani 1 1 d . . . . .
H18A H 0.241458 1.048864 0.834626 0.018 Uiso 1 1 calc R . . . .
H18B H 0.355576 0.833463 0.825365 0.018 Uiso 1 1 calc R . . . .
C31 C 1.2801(4) 0.6909(7) 1.02381(4) 0.0204(8) Uani 1 1 d . . . . .
H31A H 1.291467 0.489606 1.022758 0.024 Uiso 1 1 calc R . . . .
H31B H 1.189887 0.728099 1.031593 0.024 Uiso 1 1 calc R . . . .
C30 C 1.2535(4) 0.8107(7) 1.00479(5) 0.0168(7) Uani 1 1 d . . . . .
H30A H 1.344725 0.776828 0.997105 0.020 Uiso 1 1 calc R . . . .
H30B H 1.240364 1.011606 1.005891 0.020 Uiso 1 1 calc R . . . .
C2 C 0.6233(4) 0.8096(7) 0.57927(5) 0.0202(8) Uani 1 1 d . . . . .
H2A H 0.533550 0.773606 0.571373 0.024 Uiso 1 1 calc R . . . .
H2B H 0.635036 1.010845 0.580372 0.024 Uiso 1 1 calc R . . . .
C12 C -0.2251(4) 0.8138(7) 0.72140(4) 0.0154(7) Uani 1 1 d . . . . .
H12A H -0.215701 1.015755 0.722126 0.018 Uiso 1 1 calc R . . . .
H12B H -0.312838 0.771150 0.713339 0.018 Uiso 1 1 calc R . . . .
C17 C 0.1310(4) 0.7319(7) 0.82183(5) 0.0201(7) Uani 1 1 d . . . . .
C13 C -0.2565(4) 0.7017(6) 0.74052(4) 0.0135(7) Uani 1 1 d . . . . .
H13A H -0.255356 0.498882 0.740096 0.016 Uiso 1 1 calc R . . . .
H13B H -0.359401 0.760402 0.744498 0.016 Uiso 1 1 calc R . . . .
O2 O 0.0952(3) 0.8907(6) 0.80747(4) 0.0341(7) Uani 1 1 d . . . . .
C32 C 1.4223(4) 0.8096(7) 1.03321(5) 0.0233(8) Uani 1 1 d . . . . .
H32A H 1.512743 0.765544 1.025880 0.035 Uiso 1 1 calc GR . . . .
H32B H 1.432800 0.729848 1.045525 0.035 Uiso 1 1 calc GR . . . .
H32C H 1.412028 1.009081 1.034238 0.035 Uiso 1 1 calc GR . . . .
C16 C -0.0261(4) 0.7978(9) 0.79545(5) 0.0289(9) Uani 1 1 d . . . . .
H16A H -0.092070 0.954260 0.792018 0.035 Uiso 1 1 calc R . . . .
H16B H -0.089464 0.659872 0.801881 0.035 Uiso 1 1 calc R . . . .
C15 C 0.0433(4) 0.6732(7) 0.77844(5) 0.0207(8) Uani 1 1 d . . . . .
H15A H 0.117185 0.803627 0.773024 0.025 Uiso 1 1 calc R . . . .
H15B H 0.099154 0.504239 0.781824 0.025 Uiso 1 1 calc R . . . .
N1 N -0.0734(3) 0.6073(6) 0.76486(4) 0.0147(6) Uani 1 1 d . . . . .
O1 O -0.1082(3) 1.0442(4) 0.75607(4) 0.0215(5) Uani 1 1 d . . . . .
C14 C -0.1397(3) 0.8002(6) 0.75447(4) 0.0111(6) Uani 1 1 d . . . . .
H1 H -0.086(4) 0.418(8) 0.7634(5) 0.014(9) 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
O3 C17 1.182(5) . ?
C23 C22 1.532(4) . ?
C23 C24 1.526(4) . ?
C25 C26 1.524(4) . ?
C25 C24 1.530(4) . ?
C21 C22 1.524(4) . ?
C21 C20 1.520(4) . ?
C26 C27 1.530(4) . ?
C27 C28 1.518(4) . ?
C20 C19 1.534(4) . ?
C7 C8 1.528(4) . ?
C7 C6 1.519(5) . ?
C3 C4 1.520(5) . ?
C3 C2 1.529(5) . ?
C19 C18 1.527(5) . ?
C9 C8 1.527(5) . ?
C9 C10 1.530(4) . ?
C5 C6 1.525(4) . ?
C5 C4 1.526(5) . ?
C29 C28 1.530(4) . ?
C29 C30 1.530(5) . ?
C10 C11 1.525(5) . ?
C1 C2 1.520(5) . ?
C11 C12 1.533(4) . ?
C18 C17 1.499(5) . ?
C31 C30 1.519(5) . ?
C31 C32 1.536(5) . ?
C12 C13 1.518(4) . ?
C17 O2 1.337(4) . ?
C13 C14 1.520(4) . ?
O2 C16 1.449(4) . ?
C16 C15 1.506(5) . ?
C15 N1 1.458(4) . ?
N1 C14 1.339(4) . ?
O1 C14 1.228(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 C23 C22 112.9(3) . . ?
C26 C25 C24 112.7(3) . . ?
C20 C21 C22 112.3(3) . . ?
C25 C26 C27 113.0(3) . . ?
C28 C27 C26 113.3(3) . . ?
C21 C22 C23 113.7(3) . . ?
C23 C24 C25 113.3(3) . . ?
C21 C20 C19 113.0(3) . . ?
C6 C7 C8 113.1(3) . . ?
C4 C3 C2 113.4(3) . . ?
C18 C19 C20 111.3(3) . . ?
C8 C9 C10 113.1(3) . . ?
C6 C5 C4 113.4(3) . . ?
C30 C29 C28 113.6(3) . . ?
C9 C8 C7 113.2(3) . . ?
C7 C6 C5 113.5(3) . . ?
C3 C4 C5 113.3(3) . . ?
C11 C10 C9 114.0(3) . . ?
C27 C28 C29 113.2(3) . . ?
C10 C11 C12 112.6(3) . . ?
C17 C18 C19 112.7(3) . . ?
C30 C31 C32 112.7(3) . . ?
C31 C30 C29 113.2(3) . . ?
C1 C2 C3 112.7(3) . . ?
C13 C12 C11 113.2(3) . . ?
O3 C17 C18 126.8(3) . . ?
O3 C17 O2 121.9(3) . . ?
O2 C17 C18 111.2(3) . . ?
C12 C13 C14 112.0(3) . . ?
C17 O2 C16 117.5(3) . . ?
O2 C16 C15 108.9(3) . . ?
N1 C15 C16 111.1(3) . . ?
C14 N1 C15 122.1(3) . . ?
N1 C14 C13 116.6(3) . . ?
O1 C14 C13 121.4(3) . . ?
O1 C14 N1 122.0(3) . . ?

_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_nlopd
_database_code_depnum_ccdc_archive 'CCDC 1994191'
loop_
_audit_author_name
_audit_author_address
'Musti Swamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H57 N O3'
_chemical_formula_sum            'C29 H55 N O3'
_chemical_formula_weight         465.74
_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'
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'
H H 0.0000 0.0000 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   135.24(3)
_cell_length_b                   4.8798(11)
_cell_length_c                   8.7392(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.270(3)
_cell_angle_gamma                90
_cell_volume                     5766(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5066
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       158
_diffrn_reflns_limit_h_min       -160
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24248
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.205
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4661
_reflns_number_total             5035
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5035
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.1301
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+94.8028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3172
_refine_ls_wR_factor_ref         0.3186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C21(H21A,H21B), C23(H23A,
 H23B), C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B), C19(H19A,H19B), C4(H4A,
 H4B), C6(H6A,H6B), C10(H10A,H10B), C8(H8A,H8B), C16(H16A,H16B), C17(H17A,H17B),
  C27(H27A,H27B), C9(H9A,H9B), C2(H2A,H2B), C5(H5A,H5B), C28(H28A,H28B), C3(H3A,
 H3B), C11(H11A,H11B), C7(H7A,H7B), C13(H13A,H13B), C14(H14A,H14B)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H1 H 0.1512(4) 0.552(14) -0.380(7) 0.031(17) Uiso 1 1 d . . . . .
O3 O 0.11827(4) 0.4796(11) -0.2223(7) 0.0693(18) Uani 1 1 d . . . . .
O2 O 0.12749(3) 0.1078(9) -0.1907(5) 0.0386(11) Uani 1 1 d . . . . .
O1 O 0.15522(3) -0.0436(7) -0.3872(4) 0.0271(9) Uani 1 1 d . . . . .
N1 N 0.15036(3) 0.3925(9) -0.3545(5) 0.0235(10) Uani 1 1 d . . . . .
C20 C 0.08276(4) 0.1875(10) 0.2876(6) 0.0231(11) Uani 1 1 d . . . . .
H20A H 0.086825 0.219739 0.378698 0.028 Uiso 1 1 calc R . . . .
H20B H 0.082079 -0.009191 0.275285 0.028 Uiso 1 1 calc R . . . .
C22 C 0.06730(4) 0.1914(11) 0.4491(6) 0.0260(12) Uani 1 1 d . . . . .
H22A H 0.071370 0.222806 0.540258 0.031 Uiso 1 1 calc R . . . .
H22B H 0.066683 -0.005191 0.435465 0.031 Uiso 1 1 calc R . . . .
C24 C 0.05184(4) 0.1927(10) 0.6125(6) 0.0209(11) Uani 1 1 d . . . . .
H24A H 0.051298 -0.004263 0.599849 0.025 Uiso 1 1 calc R . . . .
H24B H 0.055886 0.226875 0.703502 0.025 Uiso 1 1 calc R . . . .
C21 C 0.07252(4) 0.3106(10) 0.3120(6) 0.0220(11) Uani 1 1 d . . . . .
H21A H 0.073189 0.507028 0.325835 0.026 Uiso 1 1 calc R . . . .
H21B H 0.068454 0.279901 0.220825 0.026 Uiso 1 1 calc R . . . .
C23 C 0.05704(4) 0.3117(10) 0.4743(6) 0.0203(11) Uani 1 1 d . . . . .
H23A H 0.057653 0.508381 0.487468 0.024 Uiso 1 1 calc R . . . .
H23B H 0.052959 0.279386 0.383409 0.024 Uiso 1 1 calc R . . . .
C18 C 0.09822(4) 0.1731(11) 0.1279(6) 0.0264(12) Uani 1 1 d . . . . .
H18A H 0.097395 -0.022844 0.114179 0.032 Uiso 1 1 calc R . . . .
H18B H 0.102200 0.201488 0.220255 0.032 Uiso 1 1 calc R . . . .
C25 C 0.04157(4) 0.3100(11) 0.6366(6) 0.0237(11) Uani 1 1 d . . . . .
H25A H 0.037531 0.276945 0.545372 0.028 Uiso 1 1 calc R . . . .
H25B H 0.042112 0.506775 0.650091 0.028 Uiso 1 1 calc R . . . .
C26 C 0.03639(4) 0.1887(11) 0.7741(6) 0.0225(11) Uani 1 1 d . . . . .
H26A H 0.036005 -0.008535 0.761610 0.027 Uiso 1 1 calc R . . . .
H26B H 0.040380 0.225219 0.865495 0.027 Uiso 1 1 calc R . . . .
C19 C 0.08811(4) 0.3022(11) 0.1494(6) 0.0247(11) Uani 1 1 d . . . . .
H19A H 0.084067 0.271076 0.057948 0.030 Uiso 1 1 calc R . . . .
H19B H 0.088900 0.498519 0.161821 0.030 Uiso 1 1 calc R . . . .
C4 C 0.21962(4) 0.1910(11) 0.0240(6) 0.0216(11) Uani 1 1 d . . . . .
H4A H 0.223686 0.224627 -0.064149 0.026 Uiso 1 1 calc R . . . .
H4B H 0.219050 -0.005863 0.036426 0.026 Uiso 1 1 calc R . . . .
C6 C 0.20418(4) 0.1901(10) -0.1470(6) 0.0220(11) Uani 1 1 d . . . . .
H6A H 0.203561 -0.006263 -0.132823 0.026 Uiso 1 1 calc R . . . .
H6B H 0.208293 0.219953 -0.235013 0.026 Uiso 1 1 calc R . . . .
C10 C 0.17384(4) 0.1878(10) -0.5006(6) 0.0216(11) Uani 1 1 d . . . . .
H10A H 0.173489 -0.010185 -0.492309 0.026 Uiso 1 1 calc R . . . .
H10B H 0.178065 0.230928 -0.585638 0.026 Uiso 1 1 calc R . . . .
C8 C 0.18884(4) 0.1889(10) -0.3224(6) 0.0231(11) Uani 1 1 d . . . . .
H8A H 0.188382 -0.008157 -0.309973 0.028 Uiso 1 1 calc R . . . .
H8B H 0.192884 0.224266 -0.410469 0.028 Uiso 1 1 calc R . . . .
C16 C 0.11380(4) 0.1517(11) -0.0274(6) 0.0256(12) Uani 1 1 d . . . . .
H16A H 0.117607 0.171417 0.067374 0.031 Uiso 1 1 calc R . . . .
H16B H 0.112781 -0.042576 -0.045067 0.031 Uiso 1 1 calc R . . . .
C17 C 0.10380(4) 0.2886(11) -0.0090(6) 0.0258(12) Uani 1 1 d . . . . .
H17A H 0.099840 0.261844 -0.101655 0.031 Uiso 1 1 calc R . . . .
H17B H 0.104760 0.484063 0.005023 0.031 Uiso 1 1 calc R . . . .
C27 C 0.02605(4) 0.2994(11) 0.7976(6) 0.0250(11) Uani 1 1 d . . . . .
H27A H 0.026406 0.496899 0.809129 0.030 Uiso 1 1 calc R . . . .
H27B H 0.022016 0.260699 0.706980 0.030 Uiso 1 1 calc R . . . .
C9 C 0.17850(4) 0.3025(10) -0.3544(6) 0.0226(11) Uani 1 1 d . . . . .
H9A H 0.174317 0.258679 -0.269088 0.027 Uiso 1 1 calc R . . . .
H9B H 0.178870 0.500445 -0.362411 0.027 Uiso 1 1 calc R . . . .
C2 C 0.23508(4) 0.1924(11) 0.1969(6) 0.0263(12) Uani 1 1 d . . . . .
H2A H 0.234548 -0.004871 0.207645 0.032 Uiso 1 1 calc R . . . .
H2B H 0.239160 0.229213 0.109338 0.032 Uiso 1 1 calc R . . . .
C5 C 0.20935(4) 0.3105(10) -0.0070(6) 0.0205(11) Uani 1 1 d . . . . .
H5A H 0.205309 0.278407 0.081511 0.025 Uiso 1 1 calc R . . . .
H5B H 0.209932 0.507105 -0.020421 0.025 Uiso 1 1 calc R . . . .
C15 C 0.11970(4) 0.2674(11) -0.1566(6) 0.0258(12) Uani 1 1 d . . . . .
C28 C 0.02107(4) 0.1796(12) 0.9355(7) 0.0310(13) Uani 1 1 d . . . . .
H28A H 0.025135 0.217282 1.025908 0.037 Uiso 1 1 calc R . . . .
H28B H 0.020688 -0.017725 0.923575 0.037 Uiso 1 1 calc R . . . .
C3 C 0.22479(4) 0.3110(11) 0.1663(6) 0.0225(11) Uani 1 1 d . . . . .
H3A H 0.225334 0.507979 0.154056 0.027 Uiso 1 1 calc R . . . .
H3B H 0.220740 0.276654 0.254507 0.027 Uiso 1 1 calc R . . . .
C29 C 0.01068(4) 0.2910(14) 0.9607(8) 0.0444(16) Uani 1 1 d . . . . .
H29A H 0.011028 0.484681 0.979232 0.067 Uiso 1 1 calc GR . . . .
H29B H 0.007875 0.201485 1.047387 0.067 Uiso 1 1 calc GR . . . .
H29C H 0.006615 0.256752 0.871324 0.067 Uiso 1 1 calc GR . . . .
C11 C 0.16350(4) 0.2994(10) -0.5352(6) 0.0222(11) Uani 1 1 d . . . . .
H11A H 0.163717 0.498089 -0.534746 0.027 Uiso 1 1 calc R . . . .
H11B H 0.161364 0.240694 -0.636663 0.027 Uiso 1 1 calc R . . . .
C7 C 0.19394(4) 0.3091(10) -0.1814(6) 0.0219(11) Uani 1 1 d . . . . .
H7A H 0.189810 0.278037 -0.093713 0.026 Uiso 1 1 calc R . . . .
H7B H 0.194550 0.505641 -0.194925 0.026 Uiso 1 1 calc R . . . .
C13 C 0.14313(4) 0.3265(11) -0.2404(6) 0.0277(12) Uani 1 1 d . . . . .
H13A H 0.141323 0.492366 -0.186659 0.033 Uiso 1 1 calc R . . . .
H13B H 0.146050 0.200733 -0.166303 0.033 Uiso 1 1 calc R . . . .
C1 C 0.24011(4) 0.3087(12) 0.3392(6) 0.0278(12) Uani 1 1 d . . . . .
H1A H 0.240900 0.503078 0.327702 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.246483 0.224799 0.353564 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.236135 0.271962 0.426507 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.15601(4) 0.2025(10) -0.4191(6) 0.0228(11) Uani 1 1 d . . . . .
C14 C 0.13392(4) 0.1980(13) -0.3110(7) 0.0332(14) Uani 1 1 d . . . . .
H14A H 0.130500 0.330749 -0.375572 0.040 Uiso 1 1 calc R . . . .
H14B H 0.135733 0.043120 -0.374001 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C15 1.198(7) . ?
O2 C15 1.349(6) . ?
O2 C14 1.448(6) . ?
O1 C12 1.238(6) . ?
N1 H1 0.82(7) . ?
N1 C13 1.448(7) . ?
N1 C12 1.334(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.529(7) . ?
C20 C19 1.528(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.520(7) . ?
C22 C23 1.527(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.526(7) . ?
C24 C25 1.521(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.520(7) . ?
C18 C17 1.536(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.524(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.518(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.525(7) . ?
C4 C3 1.530(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.514(7) . ?
C6 C7 1.526(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.519(7) . ?
C10 C11 1.525(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.523(7) . ?
C8 C7 1.517(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.520(7) . ?
C16 C15 1.507(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.511(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.525(7) . ?
C2 C1 1.515(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.527(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.524(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.513(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

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
C15 O2 C14 118.0(4) . . ?
C13 N1 H1 120(4) . . ?
C12 N1 H1 117(4) . . ?
C12 N1 C13 122.6(5) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C19 C20 C21 114.4(4) . . ?
H22A C22 H22B 107.7 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 C23 113.9(4) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C25 C24 C23 113.9(4) . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C22 C21 C20 113.4(4) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 C22 113.8(4) . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C19 C18 C17 113.8(4) . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C24 C25 C26 113.6(4) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 C25 114.2(4) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 C20 112.9(4) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C5 C4 C3 113.3(4) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H6A C6 H6B 107.6 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C5 C6 C7 114.3(4) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H10A C10 H10B 107.7 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.4(4) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C7 C8 C9 114.1(4) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C15 C16 C17 113.7(4) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 C18 112.0(4) . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.5(4) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C10 C9 C8 112.5(4) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 108.9 . . ?
C1 C2 C3 113.1(4) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C6 C5 C4 113.4(4) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
O3 C15 O2 120.8(5) . . ?
O3 C15 C16 126.9(5) . . ?
O2 C15 C16 112.2(4) . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C27 C28 C29 113.9(5) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 C4 113.3(4) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.2(4) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 C6 114.1(4) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C13 H13A 109.2 . . ?
N1 C13 H13B 109.2 . . ?
N1 C13 C14 112.0(4) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
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 . . ?
O1 C12 N1 121.7(5) . . ?
O1 C12 C11 120.8(5) . . ?
N1 C12 C11 117.4(4) . . ?
O2 C14 C13 109.4(5) . . ?
O2 C14 H14A 109.8 . . ?
O2 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?

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
N1 C13 C14 O2 173.4(4) . . . . ?
C24 C25 C26 C27 -178.7(4) . . . . ?
C21 C20 C19 C18 -179.5(4) . . . . ?
C21 C22 C23 C24 -179.7(4) . . . . ?
C23 C22 C21 C20 -179.7(4) . . . . ?
C23 C24 C25 C26 179.6(4) . . . . ?
C25 C24 C23 C22 -179.3(4) . . . . ?
C25 C26 C27 C28 -179.3(4) . . . . ?
C26 C27 C28 C29 179.6(5) . . . . ?
C19 C20 C21 C22 179.4(4) . . . . ?
C19 C18 C17 C16 -179.3(4) . . . . ?
C10 C11 C12 O1 -50.9(7) . . . . ?
C10 C11 C12 N1 129.4(5) . . . . ?
C17 C18 C19 C20 -179.1(4) . . . . ?
C17 C16 C15 O3 15.6(9) . . . . ?
C17 C16 C15 O2 -167.0(5) . . . . ?
C9 C10 C11 C12 -67.5(6) . . . . ?
C9 C8 C7 C6 178.5(4) . . . . ?
C5 C4 C3 C2 -179.7(4) . . . . ?
C5 C6 C7 C8 179.6(4) . . . . ?
C15 O2 C14 C13 100.6(6) . . . . ?
C15 C16 C17 C18 -177.6(4) . . . . ?
C3 C4 C5 C6 -179.5(4) . . . . ?
C11 C10 C9 C8 -179.8(4) . . . . ?
C7 C6 C5 C4 -179.3(4) . . . . ?
C7 C8 C9 C10 177.2(4) . . . . ?
C13 N1 C12 O1 1.6(8) . . . . ?
C13 N1 C12 C11 -178.7(4) . . . . ?
C1 C2 C3 C4 -179.2(4) . . . . ?
C12 N1 C13 C14 -76.1(6) . . . . ?
C14 O2 C15 O3 -1.2(9) . . . . ?
C14 O2 C15 C16 -178.7(5) . . . . ?

_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_nmopd
_database_code_depnum_ccdc_archive 'CCDC 1994192'
loop_
_audit_author_name
_audit_author_address
'Musti Swamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H61 N O3'
_chemical_formula_sum            'C31 H61 N O3'
_chemical_formula_weight         495.80
_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'
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'
H H 0.0000 0.0000 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   144.31(3)
_cell_length_b                   4.8880(11)
_cell_length_c                   8.748(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.444(3)
_cell_angle_gamma                90
_cell_volume                     6169(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7708
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       170
_diffrn_reflns_limit_h_min       -170
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23954
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.129
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4795
_reflns_number_total             5172
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+9.3629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B),
  C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C30(H30A,H30B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.14622(2) 1.0439(3) 0.98756(15) 0.0253(3) Uani 1 1 d . . . . .
O2 O 0.12002(2) 0.8935(3) 0.77549(17) 0.0350(4) Uani 1 1 d . . . . .
O3 O 0.11142(2) 0.5202(4) 0.7978(2) 0.0641(7) Uani 1 1 d . . . . .
N1 N 0.14164(2) 0.6072(3) 0.95170(18) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.24068(2) 0.6910(4) 0.1537(2) 0.0284(5) Uani 1 1 d . . . . .
H1A H 0.241408 0.496939 0.165654 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.246655 0.774484 0.143809 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.236944 0.728004 0.063679 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.23596(2) 0.8081(4) 0.2933(2) 0.0247(5) Uani 1 1 d . . . . .
H2A H 0.235455 1.004953 0.282031 0.030 Uiso 1 1 calc R . . . .
H2B H 0.239805 0.771573 0.383511 0.030 Uiso 1 1 calc R . . . .
C3 C 0.22629(2) 0.6894(4) 0.3172(2) 0.0218(4) Uani 1 1 d . . . . .
H3A H 0.222508 0.721841 0.225817 0.026 Uiso 1 1 calc R . . . .
H3B H 0.226829 0.493006 0.330672 0.026 Uiso 1 1 calc R . . . .
C4 C 0.22137(2) 0.8094(4) 0.4545(2) 0.0212(4) Uani 1 1 d . . . . .
H4A H 0.220790 1.005634 0.440711 0.025 Uiso 1 1 calc R . . . .
H4B H 0.225176 0.778185 0.545835 0.025 Uiso 1 1 calc R . . . .
C5 C 0.21173(2) 0.6888(4) 0.4790(2) 0.0206(4) Uani 1 1 d . . . . .
H5A H 0.207923 0.719777 0.387596 0.025 Uiso 1 1 calc R . . . .
H5B H 0.212306 0.492680 0.493000 0.025 Uiso 1 1 calc R . . . .
C6 C 0.20680(2) 0.8096(4) 0.6163(2) 0.0202(4) Uani 1 1 d . . . . .
H6A H 0.210616 0.779178 0.707544 0.024 Uiso 1 1 calc R . . . .
H6B H 0.206206 1.005656 0.602044 0.024 Uiso 1 1 calc R . . . .
C7 C 0.19718(2) 0.6890(4) 0.6413(2) 0.0201(4) Uani 1 1 d . . . . .
H7A H 0.193357 0.719678 0.550142 0.024 Uiso 1 1 calc R . . . .
H7B H 0.197769 0.492910 0.655481 0.024 Uiso 1 1 calc R . . . .
C8 C 0.19230(2) 0.8101(4) 0.7787(2) 0.0200(4) Uani 1 1 d . . . . .
H8A H 0.196129 0.779166 0.869798 0.024 Uiso 1 1 calc R . . . .
H8B H 0.191736 1.006315 0.764548 0.024 Uiso 1 1 calc R . . . .
C9 C 0.18268(2) 0.6906(4) 0.8039(2) 0.0202(4) Uani 1 1 d . . . . .
H9A H 0.183232 0.494278 0.817450 0.024 Uiso 1 1 calc R . . . .
H9B H 0.178830 0.722792 0.713159 0.024 Uiso 1 1 calc R . . . .
C10 C 0.17787(2) 0.8115(4) 0.9423(2) 0.0203(4) Uani 1 1 d . . . . .
H10A H 0.177422 1.008204 0.929304 0.024 Uiso 1 1 calc R . . . .
H10B H 0.181693 0.777102 1.033018 0.024 Uiso 1 1 calc R . . . .
C11 C 0.16815(2) 0.6975(4) 0.9683(2) 0.0199(4) Uani 1 1 d . . . . .
H11A H 0.164215 0.739703 0.879898 0.024 Uiso 1 1 calc R . . . .
H11B H 0.168527 0.500013 0.977078 0.024 Uiso 1 1 calc R . . . .
C12 C 0.16371(2) 0.8127(4) 1.1113(2) 0.0205(4) Uani 1 1 d . . . . .
H12A H 0.163334 1.010145 1.102162 0.025 Uiso 1 1 calc R . . . .
H12B H 0.167683 0.771372 1.199438 0.025 Uiso 1 1 calc R . . . .
C13 C 0.15398(2) 0.6994(4) 1.1394(2) 0.0197(4) Uani 1 1 d . . . . .
H13A H 0.154185 0.501073 1.138149 0.024 Uiso 1 1 calc R . . . .
H13B H 0.152018 0.756513 1.239782 0.024 Uiso 1 1 calc R . . . .
C14 C 0.14698(2) 0.7980(4) 1.0196(2) 0.0191(4) Uani 1 1 d . . . . .
C15 C 0.13475(2) 0.6751(4) 0.8323(2) 0.0251(5) Uani 1 1 d . . . . .
H15A H 0.133029 0.510341 0.776676 0.030 Uiso 1 1 calc R . . . .
H15B H 0.137440 0.802087 0.760675 0.030 Uiso 1 1 calc R . . . .
C16 C 0.12615(2) 0.8022(5) 0.8993(2) 0.0319(5) Uani 1 1 d . . . . .
H16A H 0.122996 0.668658 0.961491 0.038 Uiso 1 1 calc R . . . .
H16B H 0.127884 0.956182 0.963884 0.038 Uiso 1 1 calc R . . . .
C17 C 0.11277(2) 0.7313(4) 0.7363(2) 0.0243(5) Uani 1 1 d . . . . .
C18 C 0.10715(2) 0.8483(4) 0.6046(2) 0.0226(4) Uani 1 1 d . . . . .
H18A H 0.110680 0.831421 0.512138 0.027 Uiso 1 1 calc R . . . .
H18B H 0.106167 1.041748 0.622967 0.027 Uiso 1 1 calc R . . . .
C19 C 0.09775(2) 0.7102(4) 0.5788(2) 0.0223(4) Uani 1 1 d . . . . .
H19A H 0.094063 0.734381 0.669005 0.027 Uiso 1 1 calc R . . . .
H19B H 0.098670 0.515473 0.564062 0.027 Uiso 1 1 calc R . . . .
C20 C 0.09249(2) 0.8273(4) 0.4400(2) 0.0217(4) Uani 1 1 d . . . . .
H20A H 0.091681 1.022479 0.454765 0.026 Uiso 1 1 calc R . . . .
H20B H 0.096208 0.802151 0.350248 0.026 Uiso 1 1 calc R . . . .
C21 C 0.08300(2) 0.6973(4) 0.4103(2) 0.0212(4) Uani 1 1 d . . . . .
H21A H 0.079215 0.725857 0.498987 0.025 Uiso 1 1 calc R . . . .
H21B H 0.083775 0.501668 0.397232 0.025 Uiso 1 1 calc R . . . .
C22 C 0.07793(2) 0.8133(4) 0.2692(2) 0.0209(4) Uani 1 1 d . . . . .
H22A H 0.081702 0.782519 0.180649 0.025 Uiso 1 1 calc R . . . .
H22B H 0.077271 1.009396 0.281874 0.025 Uiso 1 1 calc R . . . .
C23 C 0.06832(2) 0.6893(4) 0.2380(2) 0.0209(4) Uani 1 1 d . . . . .
H23A H 0.068953 0.493215 0.225029 0.025 Uiso 1 1 calc R . . . .
H23B H 0.064519 0.720273 0.326301 0.025 Uiso 1 1 calc R . . . .
C24 C 0.06336(2) 0.8080(4) 0.0965(2) 0.0207(4) Uani 1 1 d . . . . .
H24A H 0.067159 0.776137 0.008283 0.025 Uiso 1 1 calc R . . . .
H24B H 0.062779 1.004256 0.109338 0.025 Uiso 1 1 calc R . . . .
C25 C 0.05374(2) 0.6873(4) 0.0646(2) 0.0210(4) Uani 1 1 d . . . . .
H25A H 0.054326 0.491192 0.050858 0.025 Uiso 1 1 calc R . . . .
H25B H 0.049953 0.717939 0.153027 0.025 Uiso 1 1 calc R . . . .
C26 C 0.04881(2) 0.8084(4) -0.0763(2) 0.0213(4) Uani 1 1 d . . . . .
H26A H 0.052592 0.777154 -0.164709 0.026 Uiso 1 1 calc R . . . .
H26B H 0.048257 1.004623 -0.062681 0.026 Uiso 1 1 calc R . . . .
C27 C 0.03916(2) 0.6896(4) -0.1086(2) 0.0218(4) Uani 1 1 d . . . . .
H27A H 0.039707 0.493523 -0.122886 0.026 Uiso 1 1 calc R . . . .
H27B H 0.035375 0.720182 -0.020163 0.026 Uiso 1 1 calc R . . . .
C28 C 0.03427(2) 0.8127(4) -0.2491(2) 0.0226(4) Uani 1 1 d . . . . .
H28A H 0.038022 0.779286 -0.337651 0.027 Uiso 1 1 calc R . . . .
H28B H 0.033849 1.009209 -0.235476 0.027 Uiso 1 1 calc R . . . .
C29 C 0.02454(2) 0.6992(4) -0.2811(2) 0.0245(5) Uani 1 1 d . . . . .
H29A H 0.024944 0.502532 -0.293943 0.029 Uiso 1 1 calc R . . . .
H29B H 0.020759 0.734280 -0.193048 0.029 Uiso 1 1 calc R . . . .
C30 C 0.01975(2) 0.8219(4) -0.4226(2) 0.0305(5) Uani 1 1 d . . . . .
H30A H 0.019336 1.018514 -0.409577 0.037 Uiso 1 1 calc R . . . .
H30B H 0.023541 0.787208 -0.510535 0.037 Uiso 1 1 calc R . . . .
C31 C 0.01008(2) 0.7086(5) -0.4547(3) 0.0408(6) Uani 1 1 d . . . . .
H31A H 0.010426 0.514164 -0.468904 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.007499 0.791951 -0.545568 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.006204 0.748241 -0.369864 0.061 Uiso 1 1 calc GR . . . .
H1 H 0.14256(15) 0.445(5) 0.971(2) 0.022(6) 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
O1 C14 1.238(2) . ?
O2 C16 1.451(2) . ?
O2 C17 1.349(3) . ?
O3 C17 1.182(3) . ?
N1 C14 1.340(3) . ?
N1 C15 1.461(3) . ?
N1 H1 0.82(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.525(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.529(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.528(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.531(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.530(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.529(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.527(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.528(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.530(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.530(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.528(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.535(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.516(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.520(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.505(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.527(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.527(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.526(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.528(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.532(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.528(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.528(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.528(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.528(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.525(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.530(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.525(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.522(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C17 O2 C16 117.56(17) . . ?
C14 N1 C15 122.17(17) . . ?
C14 N1 H1 119.3(16) . . ?
C15 N1 H1 118.2(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C1 C2 C3 113.24(17) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.92(16) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C3 C4 C5 113.84(16) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.78(15) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.92(15) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.66(15) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.84(15) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.51(15) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C9 C10 C11 114.35(15) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 113.09(15) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C11 C12 C13 113.75(15) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 111.77(15) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
O1 C14 N1 121.92(18) . . ?
O1 C14 C13 121.25(17) . . ?
N1 C14 C13 116.84(16) . . ?
N1 C15 H15A 109.4 . . ?
N1 C15 H15B 109.4 . . ?
N1 C15 C16 111.39(16) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
O2 C16 C15 109.04(17) . . ?
O2 C16 H16A 109.9 . . ?
O2 C16 H16B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O2 C17 C18 111.73(17) . . ?
O3 C17 O2 122.24(19) . . ?
O3 C17 C18 125.99(19) . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C17 C18 C19 113.87(16) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C18 C19 C20 111.94(16) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.90(16) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C20 C21 C22 113.12(16) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C21 C22 C23 114.23(16) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.41(16) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C23 C24 C25 113.94(16) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.63(16) . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C25 C26 C27 113.95(16) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.56(16) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C27 C28 C29 114.11(16) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.64(17) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C29 113.68(19) . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
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 . . ?

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 C17 C18 C19 -166.85(17) . . . . ?
O3 C17 C18 C19 15.4(3) . . . . ?
N1 C15 C16 O2 173.63(16) . . . . ?
C1 C2 C3 C4 -178.64(16) . . . . ?
C2 C3 C4 C5 -179.57(15) . . . . ?
C3 C4 C5 C6 -179.89(15) . . . . ?
C4 C5 C6 C7 -179.82(15) . . . . ?
C5 C6 C7 C8 179.93(15) . . . . ?
C6 C7 C8 C9 179.88(15) . . . . ?
C7 C8 C9 C10 179.60(15) . . . . ?
C8 C9 C10 C11 179.15(15) . . . . ?
C9 C10 C11 C12 177.39(15) . . . . ?
C10 C11 C12 C13 -179.75(15) . . . . ?
C11 C12 C13 C14 -68.4(2) . . . . ?
C12 C13 C14 O1 -50.7(2) . . . . ?
C12 C13 C14 N1 129.89(18) . . . . ?
C14 N1 C15 C16 -76.6(2) . . . . ?
C15 N1 C14 O1 1.8(3) . . . . ?
C15 N1 C14 C13 -178.8(2) . . . . ?
C16 O2 C17 O3 -1.0(3) . . . . ?
C16 O2 C17 C18 -178.82(17) . . . . ?
C17 O2 C16 C15 100.1(2) . . . . ?
C17 C18 C19 C20 -177.53(16) . . . . ?
C18 C19 C20 C21 -179.49(16) . . . . ?
C19 C20 C21 C22 -178.87(15) . . . . ?
C20 C21 C22 C23 -179.15(16) . . . . ?
C21 C22 C23 C24 -179.99(15) . . . . ?
C22 C23 C24 C25 -179.65(16) . . . . ?
C23 C24 C25 C26 179.57(15) . . . . ?
C24 C25 C26 C27 -179.76(16) . . . . ?
C25 C26 C27 C28 179.73(15) . . . . ?
C26 C27 C28 C29 -178.96(16) . . . . ?
C27 C28 C29 C30 -179.47(16) . . . . ?
C28 C29 C30 C31 179.86(18) . . . . ?

_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_nlopb
_database_code_depnum_ccdc_archive 'CCDC 1994188'
loop_
_audit_author_name
_audit_author_address
'Musti Swamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.07(C30 H59 N O3)'
_chemical_formula_sum            'C2 H3.93 N0.07 O0.20'
_chemical_formula_weight         32.12
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   68.97(4)
_cell_length_b                   4.852(3)
_cell_length_c                   8.906(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.787(9)
_cell_angle_gamma                90
_cell_volume                     2977(3)
_cell_formula_units_Z            60
_cell_measurement_reflns_used    6874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       81
_diffrn_reflns_limit_h_min       -81
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23859
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.182
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3256
_reflns_number_total             5094
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1929
_refine_ls_R_factor_gt           0.1433
_refine_ls_restrained_S_all      1.082
_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)+(0.0722P)²+12.1404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2996
_refine_ls_wR_factor_ref         0.3252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C11(H11A,H11B), C26(H26A,H26B), C24(H24A,H24B), C19(H19A,
 H19B), C23(H23A,H23B), C18(H18A,H18B), C25(H25A,H25B), C20(H20A,H20B), C5(H5A,
 H5B), C6(H6A,H6B), C22(H22A,H22B), C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B),
 C17(H17A,H17B), C3(H3A,H3B), C16(H16A,H16B), C10(H10A,H10B), C4(H4A,H4B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C2(H2A,H2B), C13(H13A,H13B),
 C14(H14A,H14B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H1 H 0.3068(7) 0.201(11) 0.702(6) 0.034(15) Uiso 1 1 d . . . . .
C21 C 0.15216(8) 0.4424(12) -0.0302(7) 0.0476(15) Uani 1 1 d . . . . .
H21A H 0.144178 0.472940 0.057715 0.057 Uiso 1 1 calc R . . . .
H21B H 0.153559 0.240836 -0.043353 0.057 Uiso 1 1 calc R . . . .
C11 C 0.32978(7) 0.4598(12) 0.8709(6) 0.0387(13) Uani 1 1 d . . . . .
H11A H 0.330064 0.255801 0.868038 0.046 Uiso 1 1 calc R . . . .
H11B H 0.325570 0.516465 0.970970 0.046 Uiso 1 1 calc R . . . .
C26 C 0.08092(8) 0.5576(14) -0.5057(7) 0.0524(17) Uani 1 1 d . . . . .
H26A H 0.088733 0.522762 -0.594092 0.063 Uiso 1 1 calc R . . . .
H26B H 0.079867 0.759788 -0.493613 0.063 Uiso 1 1 calc R . . . .
C24 C 0.11131(8) 0.5583(13) -0.3362(7) 0.0494(16) Uani 1 1 d . . . . .
H24A H 0.110188 0.760315 -0.323663 0.059 Uiso 1 1 calc R . . . .
H24B H 0.119290 0.524544 -0.423855 0.059 Uiso 1 1 calc R . . . .
C19 C 0.18255(8) 0.4485(13) 0.1393(7) 0.0500(16) Uani 1 1 d . . . . .
H19A H 0.184122 0.247296 0.125883 0.060 Uiso 1 1 calc R . . . .
H19B H 0.174631 0.477498 0.227735 0.060 Uiso 1 1 calc R . . . .
C23 C 0.12168(8) 0.4407(13) -0.1984(7) 0.0480(15) Uani 1 1 d . . . . .
H23A H 0.113796 0.475561 -0.110406 0.058 Uiso 1 1 calc R . . . .
H23B H 0.122797 0.238508 -0.210503 0.058 Uiso 1 1 calc R . . . .
C18 C 0.20226(8) 0.5758(13) 0.1704(7) 0.0517(16) Uani 1 1 d . . . . .
H18A H 0.210042 0.550115 0.080938 0.062 Uiso 1 1 calc R . . . .
H18B H 0.200622 0.776501 0.185411 0.062 Uiso 1 1 calc R . . . .
C25 C 0.09156(8) 0.4423(13) -0.3692(7) 0.0484(15) Uani 1 1 d . . . . .
H25A H 0.083657 0.474990 -0.281045 0.058 Uiso 1 1 calc R . . . .
H25B H 0.092740 0.240343 -0.381872 0.058 Uiso 1 1 calc R . . . .
C20 C 0.17183(8) 0.5642(13) 0.0025(7) 0.0493(15) Uani 1 1 d . . . . .
H20A H 0.170406 0.765682 0.015902 0.059 Uiso 1 1 calc R . . . .
H20B H 0.179773 0.534386 -0.085687 0.059 Uiso 1 1 calc R . . . .
C5 C 0.41930(8) 0.4404(13) 0.4240(7) 0.0494(15) Uani 1 1 d . . . . .
H5A H 0.411492 0.476032 0.329776 0.059 Uiso 1 1 calc R . . . .
H5B H 0.420298 0.238121 0.437034 0.059 Uiso 1 1 calc R . . . .
C6 C 0.40905(8) 0.5581(13) 0.5521(7) 0.0456(15) Uani 1 1 d . . . . .
H6A H 0.408091 0.760421 0.539159 0.055 Uiso 1 1 calc R . . . .
H6B H 0.416854 0.522131 0.646302 0.055 Uiso 1 1 calc R . . . .
C22 C 0.14156(8) 0.5587(13) -0.1677(7) 0.0493(15) Uani 1 1 d . . . . .
H22A H 0.140410 0.760780 -0.155556 0.059 Uiso 1 1 calc R . . . .
H22B H 0.149398 0.524394 -0.256013 0.059 Uiso 1 1 calc R . . . .
C9 C 0.35896(7) 0.4541(12) 0.7144(6) 0.0404(14) Uani 1 1 d . . . . .
H9A H 0.350774 0.501229 0.623623 0.049 Uiso 1 1 calc R . . . .
H9B H 0.359442 0.250666 0.722681 0.049 Uiso 1 1 calc R . . . .
C8 C 0.37904(8) 0.5619(12) 0.6969(7) 0.0440(14) Uani 1 1 d . . . . .
H8A H 0.378372 0.764588 0.684798 0.053 Uiso 1 1 calc R . . . .
H8B H 0.386938 0.522914 0.790319 0.053 Uiso 1 1 calc R . . . .
C7 C 0.38908(8) 0.4433(13) 0.5672(7) 0.0476(15) Uani 1 1 d . . . . .
H7A H 0.381201 0.480669 0.473537 0.057 Uiso 1 1 calc R . . . .
H7B H 0.389990 0.240821 0.579661 0.057 Uiso 1 1 calc R . . . .
C17 C 0.21332(8) 0.4596(14) 0.3046(7) 0.0533(17) Uani 1 1 d . . . . .
H17A H 0.214967 0.258683 0.290359 0.064 Uiso 1 1 calc R . . . .
H17B H 0.205688 0.487112 0.394708 0.064 Uiso 1 1 calc R . . . .
C3 C 0.44974(9) 0.4419(14) 0.2816(7) 0.0539(16) Uani 1 1 d . . . . .
H3A H 0.442169 0.481878 0.186850 0.065 Uiso 1 1 calc R . . . .
H3B H 0.450532 0.239103 0.292653 0.065 Uiso 1 1 calc R . . . .
C16 C 0.23291(8) 0.5893(14) 0.3312(7) 0.0533(17) Uani 1 1 d . . . . .
H16A H 0.240204 0.570094 0.238799 0.064 Uiso 1 1 calc R . . . .
H16B H 0.231139 0.788772 0.349716 0.064 Uiso 1 1 calc R . . . .
C10 C 0.34995(7) 0.5693(12) 0.8493(6) 0.0376(13) Uani 1 1 d . . . . .
H10A H 0.349323 0.772525 0.839904 0.045 Uiso 1 1 calc R . . . .
H10B H 0.358316 0.525246 0.939542 0.045 Uiso 1 1 calc R . . . .
C4 C 0.43922(8) 0.5563(14) 0.4092(7) 0.0544(17) Uani 1 1 d . . . . .
H4A H 0.438178 0.758599 0.396780 0.065 Uiso 1 1 calc R . . . .
H4B H 0.446983 0.520485 0.503664 0.065 Uiso 1 1 calc R . . . .
C27 C 0.06096(9) 0.4426(14) -0.5373(7) 0.0542(17) Uani 1 1 d . . . . .
H27A H 0.061989 0.240373 -0.549379 0.065 Uiso 1 1 calc R . . . .
H27B H 0.053117 0.477800 -0.449123 0.065 Uiso 1 1 calc R . . . .
C15 C 0.24456(10) 0.4721(16) 0.4575(9) 0.064(2) Uani 1 1 d . . . . .
C28 C 0.05050(9) 0.5580(14) -0.6733(8) 0.0562(17) Uani 1 1 d . . . . .
H28A H 0.058287 0.521559 -0.761682 0.067 Uiso 1 1 calc R . . . .
H28B H 0.049544 0.760362 -0.661637 0.067 Uiso 1 1 calc R . . . .
N1 N 0.30482(7) 0.3768(10) 0.6798(6) 0.0429(13) Uani 1 1 d . . . . .
O1 O 0.31375(6) 0.8080(8) 0.7239(5) 0.0586(13) Uani 1 1 d . . . . .
C12 C 0.31537(7) 0.5635(10) 0.7517(6) 0.0334(12) Uani 1 1 d . . . . .
C29 C 0.03047(10) 0.4441(17) -0.7042(9) 0.072(2) Uani 1 1 d . . . . .
H29A H 0.031426 0.241511 -0.714776 0.087 Uiso 1 1 calc R . . . .
H29B H 0.022662 0.482044 -0.616144 0.087 Uiso 1 1 calc R . . . .
C2 C 0.46973(9) 0.5536(17) 0.2701(8) 0.068(2) Uani 1 1 d . . . . .
H2A H 0.468977 0.756783 0.261254 0.082 Uiso 1 1 calc R . . . .
H2B H 0.477402 0.509985 0.363947 0.082 Uiso 1 1 calc R . . . .
O2 O 0.26026(8) 0.5940(16) 0.4868(8) 0.132(3) Uani 1 1 d . . . . .
C1 C 0.47996(10) 0.4436(19) 0.1412(9) 0.085(3) Uani 1 1 d . . . . .
H1A H 0.479926 0.241684 0.144823 0.128 Uiso 1 1 calc GR . . . .
H1B H 0.493383 0.510460 0.145852 0.128 Uiso 1 1 calc GR . . . .
H1C H 0.473363 0.505549 0.047215 0.128 Uiso 1 1 calc GR . . . .
C30 C 0.01991(11) 0.5569(19) -0.8415(10) 0.090(3) Uani 1 1 d . . . . .
H30A H 0.018702 0.757348 -0.832079 0.135 Uiso 1 1 calc GR . . . .
H30B H 0.006955 0.474178 -0.851938 0.135 Uiso 1 1 calc GR . . . .
H30C H 0.027166 0.513055 -0.930346 0.135 Uiso 1 1 calc GR . . . .
C13 C 0.29074(9) 0.4456(15) 0.5607(8) 0.0618(19) Uani 1 1 d . . . . .
H13A H 0.295479 0.605977 0.504402 0.074 Uiso 1 1 calc R . . . .
H13B H 0.289409 0.288337 0.490130 0.074 Uiso 1 1 calc R . . . .
C14 C 0.27280(10) 0.507(2) 0.6138(11) 0.107(4) Uani 1 1 d . . . . .
H14A H 0.274004 0.656501 0.689410 0.129 Uiso 1 1 calc R . . . .
H14B H 0.267280 0.342761 0.661949 0.129 Uiso 1 1 calc R . . . .
O3 O 0.24039(11) 0.291(2) 0.5265(10) 0.182(5) Uani 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
C21 C20 1.496(8) . ?
C21 C22 1.505(7) . ?
C11 C10 1.510(7) . ?
C11 C12 1.505(7) . ?
C26 C25 1.498(8) . ?
C26 C27 1.499(8) . ?
C24 C23 1.503(7) . ?
C24 C25 1.490(8) . ?
C19 C18 1.507(8) . ?
C19 C20 1.503(8) . ?
C23 C22 1.498(8) . ?
C18 C17 1.497(8) . ?
C5 C6 1.486(8) . ?
C5 C4 1.496(8) . ?
C6 C7 1.498(8) . ?
C9 C8 1.496(7) . ?
C9 C10 1.488(7) . ?
C8 C7 1.491(8) . ?
C17 C16 1.499(8) . ?
C3 C4 1.485(8) . ?
C3 C2 1.489(8) . ?
C16 C15 1.465(9) . ?
C27 C28 1.489(8) . ?
C15 O2 1.250(8) . ?
C15 O3 1.119(9) . ?
C28 C29 1.501(8) . ?
N1 C12 1.309(7) . ?
N1 C13 1.442(7) . ?
O1 C12 1.216(6) . ?
C29 C30 1.496(9) . ?
C2 C1 1.477(10) . ?
O2 C14 1.453(9) . ?
C13 C14 1.379(10) . ?

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
C20 C21 C22 114.2(5) . . ?
C12 C11 C10 111.9(5) . . ?
C25 C26 C27 115.0(5) . . ?
C25 C24 C23 114.3(5) . . ?
C20 C19 C18 113.6(5) . . ?
C22 C23 C24 113.5(5) . . ?
C17 C18 C19 114.4(5) . . ?
C24 C25 C26 115.2(5) . . ?
C21 C20 C19 114.6(5) . . ?
C6 C5 C4 113.4(5) . . ?
C5 C6 C7 113.6(5) . . ?
C23 C22 C21 114.1(5) . . ?
C10 C9 C8 112.2(5) . . ?
C7 C8 C9 114.4(5) . . ?
C8 C7 C6 112.9(5) . . ?
C18 C17 C16 112.9(5) . . ?
C4 C3 C2 113.9(6) . . ?
C15 C16 C17 114.5(6) . . ?
C9 C10 C11 113.2(5) . . ?
C3 C4 C5 114.3(5) . . ?
C28 C27 C26 114.7(6) . . ?
O2 C15 C16 114.4(6) . . ?
O3 C15 C16 125.5(7) . . ?
O3 C15 O2 120.1(7) . . ?
C27 C28 C29 114.6(6) . . ?
C12 N1 C13 122.5(5) . . ?
N1 C12 C11 116.4(5) . . ?
O1 C12 C11 121.4(5) . . ?
O1 C12 N1 122.2(5) . . ?
C30 C29 C28 115.0(7) . . ?
C1 C2 C3 113.6(6) . . ?
C15 O2 C14 120.1(7) . . ?
C14 C13 N1 112.4(6) . . ?
C13 C14 O2 107.8(8) . . ?

_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_ntdop
_database_code_depnum_ccdc_archive 'CCDC 1994189'
loop_
_audit_author_name
_audit_author_address
'Musti Swamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H61 N O3'
_chemical_formula_sum            'C31 H60 N O3'
_chemical_formula_weight         494.80
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   143.40(2)
_cell_length_b                   4.8764(7)
_cell_length_c                   8.7342(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.137(2)
_cell_angle_gamma                90
_cell_volume                     6106.4(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       170
_diffrn_reflns_limit_h_min       -170
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26772
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.852
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5051
_reflns_number_total             5355
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.1189
_refine_ls_restrained_S_all      1.180
_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)+(0.0355P)²+65.3630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2641
_refine_ls_wR_factor_ref         0.2655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
  C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C30(H30A,H30B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H1 H 0.1032(3) 1.072(11) -0.223(6) 0.025(13) Uiso 1 1 d . . . . .
O1 O 0.09984(2) 0.4570(6) -0.2378(4) 0.0208(7) Uani 1 1 d . . . . .
O2 O 0.12602(2) 0.6061(8) -0.0273(4) 0.0314(8) Uani 1 1 d . . . . .
O3 O 0.13464(3) 0.9794(10) -0.0502(5) 0.0602(14) Uani 1 1 d . . . . .
N1 N 0.10438(2) 0.8937(8) -0.2023(4) 0.0177(8) Uani 1 1 d . . . . .
C1 C 0.01000(3) 0.7086(12) 0.4631(6) 0.0372(13) Uani 1 1 d . . . . .
H1A H 0.010263 0.512177 0.468880 0.056 Uiso 1 1 calc GR . . . .
H1B H 0.005969 0.761978 0.379190 0.056 Uiso 1 1 calc GR . . . .
H1C H 0.007619 0.780485 0.556857 0.056 Uiso 1 1 calc GR . . . .
C2 C 0.01978(3) 0.8219(11) 0.4380(5) 0.0263(10) Uani 1 1 d . . . . .
H2A H 0.019379 1.019304 0.425864 0.032 Uiso 1 1 calc R . . . .
H2B H 0.023603 0.785109 0.528510 0.032 Uiso 1 1 calc R . . . .
C3 C 0.02453(3) 0.7016(10) 0.2995(5) 0.0213(9) Uani 1 1 d . . . . .
H3A H 0.020722 0.739607 0.208883 0.026 Uiso 1 1 calc R . . . .
H3B H 0.024883 0.504110 0.311271 0.026 Uiso 1 1 calc R . . . .
C4 C 0.03432(3) 0.8131(9) 0.2750(5) 0.0188(9) Uani 1 1 d . . . . .
H4A H 0.033945 1.010407 0.262320 0.023 Uiso 1 1 calc R . . . .
H4B H 0.038095 0.776848 0.366117 0.023 Uiso 1 1 calc R . . . .
C5 C 0.03917(3) 0.6917(9) 0.1374(4) 0.0171(9) Uani 1 1 d . . . . .
H5A H 0.035332 0.724122 0.046476 0.020 Uiso 1 1 calc R . . . .
H5B H 0.039692 0.494889 0.151148 0.020 Uiso 1 1 calc R . . . .
C6 C 0.04884(3) 0.8094(9) 0.1119(5) 0.0168(9) Uani 1 1 d . . . . .
H6A H 0.048333 1.006378 0.098524 0.020 Uiso 1 1 calc R . . . .
H6B H 0.052701 0.776101 0.202501 0.020 Uiso 1 1 calc R . . . .
C7 C 0.05359(3) 0.6882(9) -0.0259(5) 0.0168(9) Uani 1 1 d . . . . .
H7A H 0.049732 0.720991 -0.116482 0.020 Uiso 1 1 calc R . . . .
H7B H 0.054134 0.491380 -0.012357 0.020 Uiso 1 1 calc R . . . .
C8 C 0.06331(3) 0.8084(9) -0.0512(5) 0.0169(9) Uani 1 1 d . . . . .
H8A H 0.067180 0.774660 0.039193 0.020 Uiso 1 1 calc R . . . .
H8B H 0.062771 1.005364 -0.064055 0.020 Uiso 1 1 calc R . . . .
C9 C 0.06812(3) 0.6874(9) -0.1912(4) 0.0173(9) Uani 1 1 d . . . . .
H9A H 0.068578 0.490183 -0.178703 0.021 Uiso 1 1 calc R . . . .
H9B H 0.064263 0.722658 -0.281546 0.021 Uiso 1 1 calc R . . . .
C10 C 0.07786(3) 0.8028(9) -0.2173(4) 0.0175(9) Uani 1 1 d . . . . .
H10A H 0.081837 0.759786 -0.129374 0.021 Uiso 1 1 calc R . . . .
H10B H 0.077477 1.000850 -0.225610 0.021 Uiso 1 1 calc R . . . .
C11 C 0.08228(3) 0.6877(9) -0.3618(4) 0.0168(9) Uani 1 1 d . . . . .
H11A H 0.082623 0.489566 -0.353533 0.020 Uiso 1 1 calc R . . . .
H11B H 0.078305 0.731319 -0.449586 0.020 Uiso 1 1 calc R . . . .
C12 C 0.09205(3) 0.8007(9) -0.3887(5) 0.0176(9) Uani 1 1 d . . . . .
H12A H 0.094058 0.744594 -0.489357 0.021 Uiso 1 1 calc R . . . .
H12B H 0.091827 0.999462 -0.386907 0.021 Uiso 1 1 calc R . . . .
C13 C 0.09910(3) 0.7017(8) -0.2691(4) 0.0150(9) Uani 1 1 d . . . . .
C14 C 0.11129(3) 0.8239(10) -0.0837(5) 0.0215(9) Uani 1 1 d . . . . .
H14A H 0.108565 0.695862 -0.012320 0.026 Uiso 1 1 calc R . . . .
H14B H 0.113020 0.988258 -0.027467 0.026 Uiso 1 1 calc R . . . .
C15 C 0.11984(3) 0.6986(11) -0.1505(5) 0.0282(11) Uani 1 1 d . . . . .
H15A H 0.118095 0.544715 -0.215389 0.034 Uiso 1 1 calc R . . . .
H15B H 0.123010 0.832884 -0.212751 0.034 Uiso 1 1 calc R . . . .
C16 C 0.13325(3) 0.7679(10) 0.0114(5) 0.0193(9) Uani 1 1 d . . . . .
C17 C 0.13882(3) 0.6519(9) 0.1439(5) 0.0166(9) Uani 1 1 d . . . . .
H17A H 0.139786 0.457547 0.126674 0.020 Uiso 1 1 calc R . . . .
H17B H 0.135244 0.671333 0.236431 0.020 Uiso 1 1 calc R . . . .
C18 C 0.14822(3) 0.7895(9) 0.1679(5) 0.0176(9) Uani 1 1 d . . . . .
H18A H 0.147308 0.984912 0.182182 0.021 Uiso 1 1 calc R . . . .
H18B H 0.151930 0.763930 0.077409 0.021 Uiso 1 1 calc R . . . .
C19 C 0.15347(3) 0.6723(9) 0.3072(5) 0.0163(9) Uani 1 1 d . . . . .
H19A H 0.149735 0.699179 0.397321 0.020 Uiso 1 1 calc R . . . .
H19B H 0.154265 0.476495 0.293022 0.020 Uiso 1 1 calc R . . . .
C20 C 0.16300(3) 0.8023(9) 0.3350(5) 0.0177(9) Uani 1 1 d . . . . .
H20A H 0.166802 0.772005 0.245911 0.021 Uiso 1 1 calc R . . . .
H20B H 0.162238 0.998610 0.347313 0.021 Uiso 1 1 calc R . . . .
C21 C 0.16806(3) 0.6879(9) 0.4756(5) 0.0157(9) Uani 1 1 d . . . . .
H21A H 0.168721 0.491192 0.463267 0.019 Uiso 1 1 calc R . . . .
H21B H 0.164231 0.719004 0.564274 0.019 Uiso 1 1 calc R . . . .
C22 C 0.17767(3) 0.8104(9) 0.5073(5) 0.0160(9) Uani 1 1 d . . . . .
H22A H 0.181527 0.779725 0.418943 0.019 Uiso 1 1 calc R . . . .
H22B H 0.177038 1.006912 0.520753 0.019 Uiso 1 1 calc R . . . .
C23 C 0.18254(3) 0.6903(9) 0.6482(5) 0.0158(9) Uani 1 1 d . . . . .
H23A H 0.183131 0.493651 0.634900 0.019 Uiso 1 1 calc R . . . .
H23B H 0.178685 0.721734 0.736566 0.019 Uiso 1 1 calc R . . . .
C24 C 0.19222(3) 0.8122(9) 0.6799(4) 0.0147(8) Uani 1 1 d . . . . .
H24A H 0.196063 0.782083 0.591294 0.018 Uiso 1 1 calc R . . . .
H24B H 0.191626 1.008599 0.694172 0.018 Uiso 1 1 calc R . . . .
C25 C 0.19712(3) 0.6898(8) 0.8204(4) 0.0128(8) Uani 1 1 d . . . . .
H25A H 0.197711 0.493373 0.806178 0.015 Uiso 1 1 calc R . . . .
H25B H 0.193278 0.719929 0.909030 0.015 Uiso 1 1 calc R . . . .
C26 C 0.20681(3) 0.8109(9) 0.8526(4) 0.0157(9) Uani 1 1 d . . . . .
H26A H 0.210646 0.781169 0.763863 0.019 Uiso 1 1 calc R . . . .
H26B H 0.206215 1.007317 0.867007 0.019 Uiso 1 1 calc R . . . .
C27 C 0.21171(3) 0.6887(9) 0.9925(4) 0.0154(9) Uani 1 1 d . . . . .
H27A H 0.212321 0.492370 0.977858 0.018 Uiso 1 1 calc R . . . .
H27B H 0.207861 0.717858 1.081096 0.018 Uiso 1 1 calc R . . . .
C28 C 0.22137(3) 0.8103(9) 1.0248(4) 0.0155(9) Uani 1 1 d . . . . .
H28A H 0.225217 0.780865 0.936252 0.019 Uiso 1 1 calc R . . . .
H28B H 0.220755 1.006686 1.039232 0.019 Uiso 1 1 calc R . . . .
C29 C 0.22627(3) 0.6885(9) 1.1649(4) 0.0165(9) Uani 1 1 d . . . . .
H29A H 0.226827 0.491913 1.151034 0.020 Uiso 1 1 calc R . . . .
H29B H 0.222453 0.719706 1.253739 0.020 Uiso 1 1 calc R . . . .
C30 C 0.23595(3) 0.8082(10) 1.1961(5) 0.0203(9) Uani 1 1 d . . . . .
H30A H 0.239811 0.773777 1.108170 0.024 Uiso 1 1 calc R . . . .
H30B H 0.235415 1.005296 1.208039 0.024 Uiso 1 1 calc R . . . .
C31 C 0.24077(3) 0.6899(10) 1.3382(5) 0.0233(10) Uani 1 1 d . . . . .
H31A H 0.241530 0.495651 1.325859 0.035 Uiso 1 1 calc GR . . . .
H31B H 0.237034 0.725210 1.426097 0.035 Uiso 1 1 calc GR . . . .
H31C H 0.246770 0.774299 1.352317 0.035 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
O1 C13 1.228(5) . ?
O2 C15 1.452(5) . ?
O2 C16 1.341(5) . ?
O3 C16 1.182(6) . ?
N1 H1 0.90(6) . ?
N1 C13 1.331(6) . ?
N1 C14 1.459(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.527(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.518(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.524(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.520(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.522(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.515(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.532(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.534(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.527(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.530(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.528(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.519(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.499(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.503(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.517(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.529(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.521(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.520(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.521(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.521(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.531(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.523(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.530(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.519(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.528(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.520(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.526(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.522(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C16 O2 C15 117.5(4) . . ?
C13 N1 H1 119(3) . . ?
C13 N1 C14 121.3(4) . . ?
C14 N1 H1 120(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.7(4) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.8(4) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.2(4) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C4 C5 C6 113.7(3) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.2(3) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 113.0(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C7 C8 C9 113.1(3) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.8(3) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C9 C10 C11 112.5(3) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 113.0(3) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.3(3) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
O1 C13 N1 122.7(4) . . ?
O1 C13 C12 121.0(4) . . ?
N1 C13 C12 116.3(4) . . ?
N1 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
N1 C14 C15 111.6(3) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
O2 C15 C14 109.3(4) . . ?
O2 C15 H15A 109.8 . . ?
O2 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
O2 C16 C17 111.6(4) . . ?
O3 C16 O2 122.4(4) . . ?
O3 C16 C17 125.9(4) . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C16 C17 C18 113.4(3) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.6(3) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.5(3) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.9(3) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C20 C21 C22 114.7(3) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.3(3) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C22 C23 C24 113.4(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.3(3) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C24 C25 C26 113.5(3) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.6(3) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26 C27 C28 113.6(3) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.6(3) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C28 C29 C30 113.5(3) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C29 113.4(4) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
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 . . ?

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 C16 C17 C18 166.5(4) . . . . ?
O3 C16 C17 C18 -16.2(7) . . . . ?
N1 C14 C15 O2 -173.8(4) . . . . ?
C1 C2 C3 C4 -179.6(4) . . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
C3 C4 C5 C6 178.6(4) . . . . ?
C4 C5 C6 C7 -179.7(4) . . . . ?
C5 C6 C7 C8 179.8(3) . . . . ?
C6 C7 C8 C9 -179.7(3) . . . . ?
C7 C8 C9 C10 -179.4(3) . . . . ?
C8 C9 C10 C11 -177.4(3) . . . . ?
C9 C10 C11 C12 -179.7(3) . . . . ?
C10 C11 C12 C13 68.1(5) . . . . ?
C11 C12 C13 O1 50.4(5) . . . . ?
C11 C12 C13 N1 -130.0(4) . . . . ?
C13 N1 C14 C15 76.5(5) . . . . ?
C14 N1 C13 O1 -1.5(6) . . . . ?
C14 N1 C13 C12 178.9(3) . . . . ?
C15 O2 C16 O3 0.5(7) . . . . ?
C15 O2 C16 C17 177.9(4) . . . . ?
C16 O2 C15 C14 -99.9(5) . . . . ?
C16 C17 C18 C19 177.9(3) . . . . ?
C17 C18 C19 C20 179.4(3) . . . . ?
C18 C19 C20 C21 178.8(3) . . . . ?
C19 C20 C21 C22 179.5(3) . . . . ?
C20 C21 C22 C23 -179.7(3) . . . . ?
C21 C22 C23 C24 179.7(3) . . . . ?
C22 C23 C24 C25 -179.5(3) . . . . ?
C23 C24 C25 C26 180.0(3) . . . . ?
C24 C25 C26 C27 -179.9(3) . . . . ?
C25 C26 C27 C28 -179.8(3) . . . . ?
C26 C27 C28 C29 179.9(3) . . . . ?
C27 C28 C29 C30 179.4(3) . . . . ?
C28 C29 C30 C31 178.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
