# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_dm_17_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2285906'
loop_
_audit_author_name
_audit_author_address
'Srinu Tothadi'
;CSIR CSMCRI Bhavnagar 
India
;
_audit_update_record             
;
2023-08-01 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_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         'C30 H44 N2 O2'
_chemical_formula_sum            'C30 H44 N2 O2'
_chemical_formula_weight         464.67
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4470(15)
_cell_length_b                   10.416(3)
_cell_length_c                   11.367(3)
_cell_angle_alpha                82.665(10)
_cell_angle_beta                 87.026(10)
_cell_angle_gamma                72.301(9)
_cell_volume                     721.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1066 before and 0.0771 after correction. The Ratio of minimum to maximum transmission is 0.8622. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.580
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1545
_reflns_number_total             2550
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.028
_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)+(0.0565P)²+0.4627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1770
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C15(H15)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7404(3) 0.3480(2) 0.3451(2) 0.0637(6) Uani 1 1 d . . . . .
H1 H 0.828905 0.360058 0.388472 0.096 Uiso 1 1 calc GR . . . .
N1 N 0.9249(4) 0.4862(3) 0.4649(2) 0.0533(7) Uani 1 1 d . . . . .
C1 C -0.1163(6) 0.8341(4) 0.1695(4) 0.0866(12) Uani 1 1 d . . . . .
H1A H -0.061166 0.802943 0.094752 0.130 Uiso 1 1 calc GR . . . .
H1B H -0.224240 0.921113 0.155813 0.130 Uiso 1 1 calc GR . . . .
H1C H -0.180661 0.770444 0.213277 0.130 Uiso 1 1 calc GR . . . .
C2 C 0.0698(5) 0.8465(3) 0.2401(3) 0.0565(8) Uani 1 1 d . . . . .
C3 C 0.2437(4) 0.7106(3) 0.2703(2) 0.0452(7) Uani 1 1 d . . . . .
C4 C 0.4147(4) 0.7013(3) 0.3426(3) 0.0504(7) Uani 1 1 d . . . . .
H4 H 0.417751 0.778065 0.375440 0.060 Uiso 1 1 calc R . . . .
C5 C 0.5801(4) 0.5829(3) 0.3677(2) 0.0464(7) Uani 1 1 d . . . . .
C6 C 0.7555(5) 0.5858(3) 0.4420(3) 0.0550(8) Uani 1 1 d . . . . .
H6 H 0.742521 0.665384 0.474653 0.066 Uiso 1 1 calc R . . . .
C7 C 0.1759(6) 0.9425(3) 0.1642(4) 0.0867(12) Uani 1 1 d . . . . .
H7A H 0.297183 0.949703 0.205654 0.130 Uiso 1 1 calc GR . . . .
H7B H 0.071188 1.030575 0.149150 0.130 Uiso 1 1 calc GR . . . .
H7C H 0.225764 0.907458 0.090314 0.130 Uiso 1 1 calc GR . . . .
C8 C 0.6062(6) 0.2938(4) 0.1136(3) 0.0825(11) Uani 1 1 d . . . . .
H8A H 0.610790 0.364858 0.051678 0.124 Uiso 1 1 calc GR . . . .
H8B H 0.601379 0.215343 0.079108 0.124 Uiso 1 1 calc GR . . . .
H8C H 0.733924 0.270895 0.161226 0.124 Uiso 1 1 calc GR . . . .
C9 C 0.4025(5) 0.3424(3) 0.1916(3) 0.0557(8) Uani 1 1 d . . . . .
C10 C 0.3938(6) 0.2283(3) 0.2892(3) 0.0754(11) Uani 1 1 d . . . . .
H10A H 0.511004 0.212465 0.343226 0.113 Uiso 1 1 calc GR . . . .
H10B H 0.407564 0.146920 0.254220 0.113 Uiso 1 1 calc GR . . . .
H10C H 0.257327 0.254036 0.331416 0.113 Uiso 1 1 calc GR . . . .
C11 C 0.2029(6) 0.3711(4) 0.1140(3) 0.0819(12) Uani 1 1 d . . . . .
H11A H 0.073023 0.402243 0.160817 0.123 Uiso 1 1 calc GR . . . .
H11B H 0.203590 0.289380 0.083083 0.123 Uiso 1 1 calc GR . . . .
H11C H 0.206708 0.439532 0.049576 0.123 Uiso 1 1 calc GR . . . .
C12 C 0.4077(4) 0.4684(3) 0.2464(2) 0.0443(7) Uani 1 1 d . . . . .
C13 C 0.5788(4) 0.4655(3) 0.3202(2) 0.0453(7) Uani 1 1 d . . . . .
C14 C -0.0245(7) 0.9079(4) 0.3534(4) 0.0991(14) Uani 1 1 d . . . . .
H14A H -0.088269 0.847004 0.401985 0.149 Uiso 1 1 calc GR . . . .
H14B H -0.133980 0.993048 0.333353 0.149 Uiso 1 1 calc GR . . . .
H14C H 0.089553 0.922223 0.396225 0.149 Uiso 1 1 calc GR . . . .
C15 C 0.2474(4) 0.5918(3) 0.2244(2) 0.0450(7) Uani 1 1 d . . . . .
H15 H 0.133876 0.595737 0.175473 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C13 1.353(3) . ?
N1 N1 1.403(4) 2_766 ?
N1 C6 1.268(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.524(4) . ?
C2 C3 1.526(4) . ?
C2 C7 1.532(5) . ?
C2 C14 1.526(5) . ?
C3 C4 1.382(4) . ?
C3 C15 1.397(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(4) . ?
C5 C6 1.456(4) . ?
C5 C13 1.400(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.535(4) . ?
C9 C10 1.531(4) . ?
C9 C11 1.530(4) . ?
C9 C12 1.532(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.412(3) . ?
C12 C15 1.385(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O1 H1 109.5 . . ?
C6 N1 N1 113.8(3) . 2_766 ?
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 C3 112.6(3) . . ?
C1 C2 C7 107.7(3) . . ?
C1 C2 C14 108.5(3) . . ?
C3 C2 C7 108.4(3) . . ?
C3 C2 C14 110.2(3) . . ?
C14 C2 C7 109.3(3) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 C15 116.1(3) . . ?
C15 C3 C2 123.6(2) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 C13 120.0(2) . . ?
C13 C5 C6 122.3(3) . . ?
N1 C6 C5 123.8(3) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C10 C9 C8 109.4(3) . . ?
C10 C9 C12 110.3(2) . . ?
C11 C9 C8 107.9(3) . . ?
C11 C9 C10 107.3(3) . . ?
C11 C9 C12 112.0(2) . . ?
C12 C9 C8 109.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C9 121.7(2) . . ?
C15 C12 C9 122.0(2) . . ?
C15 C12 C13 116.4(2) . . ?
O1 C13 C5 120.5(2) . . ?
O1 C13 C12 119.2(2) . . ?
C5 C13 C12 120.3(2) . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C15 H15 117.6 . . ?
C12 C15 C3 124.9(2) . . ?
C12 C15 H15 117.6 . . ?

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 N1 C6 C5 178.0(3) 2_766 . . . ?
C1 C2 C3 C4 -174.5(3) . . . . ?
C1 C2 C3 C15 8.4(4) . . . . ?
C2 C3 C4 C5 -176.9(3) . . . . ?
C2 C3 C15 C12 177.3(3) . . . . ?
C3 C4 C5 C6 178.1(3) . . . . ?
C3 C4 C5 C13 -0.5(4) . . . . ?
C4 C3 C15 C12 0.0(4) . . . . ?
C4 C5 C6 N1 -174.9(3) . . . . ?
C4 C5 C13 O1 -179.5(3) . . . . ?
C4 C5 C13 C12 0.0(4) . . . . ?
C6 C5 C13 O1 2.0(4) . . . . ?
C6 C5 C13 C12 -178.6(3) . . . . ?
C7 C2 C3 C4 66.4(4) . . . . ?
C7 C2 C3 C15 -110.7(3) . . . . ?
C8 C9 C12 C13 -59.4(4) . . . . ?
C8 C9 C12 C15 119.3(3) . . . . ?
C9 C12 C13 O1 -1.3(4) . . . . ?
C9 C12 C13 C5 179.2(3) . . . . ?
C9 C12 C15 C3 -179.2(3) . . . . ?
C10 C9 C12 C13 61.3(4) . . . . ?
C10 C9 C12 C15 -120.0(3) . . . . ?
C11 C9 C12 C13 -179.3(3) . . . . ?
C11 C9 C12 C15 -0.7(4) . . . . ?
C13 C5 C6 N1 3.7(5) . . . . ?
C13 C12 C15 C3 -0.5(4) . . . . ?
C14 C2 C3 C4 -53.2(4) . . . . ?
C14 C2 C3 C15 129.7(3) . . . . ?
C15 C3 C4 C5 0.4(4) . . . . ?
C15 C12 C13 O1 180.0(3) . . . . ?
C15 C12 C13 C5 0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bb2
_database_code_depnum_ccdc_archive 'CCDC 2292994'
loop_
_audit_author_name
_audit_author_address
'Biswajit Bhattacharya'
;BAM Federal Institute for Materials Research and Testing
Germany
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_audit_creation_date             2023-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C17 H26 N O)'
_chemical_formula_sum            'C34 H52 N2 O2'
_chemical_formula_weight         520.77
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1433(12)
_cell_length_b                   11.0854(13)
_cell_length_c                   15.0978(18)
_cell_angle_alpha                87.297(5)
_cell_angle_beta                 78.914(5)
_cell_angle_gamma                89.006(5)
_cell_volume                     1664.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    120
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Neddle
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69500
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.971
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_temperature      301.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3969
_reflns_number_total             7087
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.033
_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)+(0.1571P)²+0.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.3116
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C16(H16A,H16B), C34(H34A,H34B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C19(H19), C21(H21), C32(H32), C15(H15), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C30(H30A,H30B,H30C), C9(H9A,H9B,H9C), C26(H26A,H26B,H26C),
 C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C29(H29A,H29B,
 H29C), C27(H27A,H27B,H27C), C14(H14A,H14B,H14C), C31(H31A,H31B,H31C), C12(H12A,
 H12B,H12C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.9763(2) 0.9050(2) 0.39466(15) 0.0822(6) Uani 1 1 d . . . . .
H1 H 0.9577 0.8475 0.4308 0.123 Uiso 1 1 calc R U . . .
O2 O 0.5195(2) 0.4314(2) 0.61519(17) 0.0891(7) Uani 1 1 d . . . . .
H2 H 0.5253 0.3675 0.5893 0.134 Uiso 1 1 calc R U . . .
N1 N 0.8661(2) 0.7043(2) 0.46605(16) 0.0721(7) Uani 1 1 d . . . . .
N2 N 0.6265(3) 0.2279(3) 0.55735(18) 0.0803(7) Uani 1 1 d . . . . .
C1 C 0.8088(3) 0.8057(2) 0.33358(17) 0.0606(6) Uani 1 1 d . . . . .
C4 C 0.8308(3) 0.9825(3) 0.1978(2) 0.0707(8) Uani 1 1 d . . . . .
H4 H 0.8379 1.0423 0.1518 0.085 Uiso 1 1 calc R U . . .
C22 C 0.6939(3) 0.3310(2) 0.67685(17) 0.0619(7) Uani 1 1 d . . . . .
C19 C 0.6703(3) 0.5007(3) 0.8052(2) 0.0706(8) Uani 1 1 d . . . . .
H19 H 0.6631 0.5584 0.8487 0.085 Uiso 1 1 calc R U . . .
C2 C 0.9011(3) 0.9013(2) 0.33047(18) 0.0630(7) Uani 1 1 d . . . . .
C3 C 0.9120(3) 0.9921(2) 0.2615(2) 0.0683(7) Uani 1 1 d . . . . .
C21 C 0.7750(3) 0.3243(3) 0.74052(18) 0.0645(7) Uani 1 1 d . . . . .
H21 H 0.8376 0.2617 0.7387 0.077 Uiso 1 1 calc R U . . .
C32 C 0.7018(3) 0.2341(3) 0.61406(19) 0.0688(7) Uani 1 1 d . . . . .
H32 H 0.7660 0.1736 0.6160 0.083 Uiso 1 1 calc R U . . .
C23 C 0.5978(3) 0.4258(3) 0.67792(19) 0.0665(7) Uani 1 1 d . . . . .
C15 C 0.7973(3) 0.7096(3) 0.40407(19) 0.0661(7) Uani 1 1 d . . . . .
H15 H 0.7359 0.6484 0.4035 0.079 Uiso 1 1 calc R U . . .
C6 C 0.7312(3) 0.8019(3) 0.26786(18) 0.0650(7) Uani 1 1 d . . . . .
H6 H 0.6714 0.7385 0.2705 0.078 Uiso 1 1 calc R U . . .
C18 C 0.5860(3) 0.5123(3) 0.7436(2) 0.0701(8) Uani 1 1 d . . . . .
C5 C 0.7393(3) 0.8897(3) 0.19764(19) 0.0691(7) Uani 1 1 d . . . . .
C20 C 0.7667(3) 0.4076(3) 0.80703(18) 0.0666(7) Uani 1 1 d . . . . .
C17 C 0.9762(3) 0.5362(3) 0.5398(2) 0.0819(9) Uani 1 1 d . . . . .
H17A H 1.0452 0.5934 0.5452 0.098 Uiso 1 1 calc R U . . .
H17B H 0.9619 0.4832 0.5937 0.098 Uiso 1 1 calc R U . . .
C16 C 0.8457(3) 0.6052(3) 0.5343(2) 0.0821(9) Uani 1 1 d . . . . .
H16A H 0.7806 0.5497 0.5201 0.099 Uiso 1 1 calc R U . . .
H16B H 0.8091 0.6372 0.5927 0.099 Uiso 1 1 calc R U . . .
C34 C 0.5001(4) 0.0553(3) 0.5273(2) 0.0891(10) Uani 1 1 d . . . . .
H34A H 0.4803 0.0316 0.5911 0.107 Uiso 1 1 calc R U . . .
H34B H 0.4300 0.1105 0.5150 0.107 Uiso 1 1 calc R U . . .
C33 C 0.6347(3) 0.1195(3) 0.5053(2) 0.0891(10) Uani 1 1 d . . . . .
H33A H 0.7048 0.0662 0.5203 0.107 Uiso 1 1 calc R U . . .
H33B H 0.6567 0.1413 0.4412 0.107 Uiso 1 1 calc R U . . .
C7 C 1.0112(3) 1.0973(3) 0.2558(3) 0.0853(9) Uani 1 1 d . . . . .
C24 C 0.4812(3) 0.6160(3) 0.7481(3) 0.0926(10) Uani 1 1 d . . . . .
C11 C 0.6522(4) 0.8853(3) 0.1258(2) 0.0837(9) Uani 1 1 d . . . . .
C28 C 0.8560(4) 0.3983(3) 0.8769(2) 0.0821(9) Uani 1 1 d . . . . .
C8 C 1.1550(4) 1.0485(4) 0.2443(4) 0.1177(15) Uani 1 1 d . . . . .
H8A H 1.1728 0.9975 0.1936 0.177 Uiso 1 1 calc R U . . .
H8B H 1.1659 1.0026 0.2980 0.177 Uiso 1 1 calc R U . . .
H8C H 1.2167 1.1146 0.2341 0.177 Uiso 1 1 calc R U . . .
C30 C 1.0006(4) 0.4345(5) 0.8289(3) 0.1260(16) Uani 1 1 d . . . . .
H30A H 1.0334 0.3791 0.7826 0.189 Uiso 1 1 calc R U . . .
H30B H 1.0587 0.4321 0.8722 0.189 Uiso 1 1 calc R U . . .
H30C H 0.9990 0.5148 0.8023 0.189 Uiso 1 1 calc R U . . .
C9 C 1.0066(5) 1.1833(4) 0.1728(3) 0.1202(15) Uani 1 1 d . . . . .
H9A H 1.0689 1.2480 0.1715 0.180 Uiso 1 1 calc R U . . .
H9B H 0.9175 1.2160 0.1768 0.180 Uiso 1 1 calc R U . . .
H9C H 1.0307 1.1395 0.1186 0.180 Uiso 1 1 calc R U . . .
C26 C 0.3401(4) 0.5637(4) 0.7625(4) 0.1299(17) Uani 1 1 d . . . . .
H26A H 0.3291 0.5237 0.7094 0.195 Uiso 1 1 calc R U . . .
H26B H 0.2749 0.6277 0.7739 0.195 Uiso 1 1 calc R U . . .
H26C H 0.3275 0.5067 0.8132 0.195 Uiso 1 1 calc R U . . .
C10 C 0.9725(5) 1.1726(4) 0.3397(3) 0.1277(16) Uani 1 1 d . . . . .
H10A H 0.9780 1.1231 0.3928 0.192 Uiso 1 1 calc R U . . .
H10B H 0.8823 1.2027 0.3436 0.192 Uiso 1 1 calc R U . . .
H10C H 1.0330 1.2393 0.3352 0.192 Uiso 1 1 calc R U . . .
C25 C 0.4833(5) 0.6950(4) 0.8301(4) 0.1346(17) Uani 1 1 d . . . . .
H25A H 0.4600 0.6465 0.8851 0.202 Uiso 1 1 calc R U . . .
H25B H 0.4197 0.7601 0.8301 0.202 Uiso 1 1 calc R U . . .
H25C H 0.5717 0.7273 0.8257 0.202 Uiso 1 1 calc R U . . .
C13 C 0.5075(5) 0.9229(6) 0.1690(3) 0.144(2) Uani 1 1 d . . . . .
H13A H 0.4732 0.8674 0.2185 0.216 Uiso 1 1 calc R U . . .
H13B H 0.4514 0.9219 0.1246 0.216 Uiso 1 1 calc R U . . .
H13C H 0.5081 1.0029 0.1908 0.216 Uiso 1 1 calc R U . . .
C29 C 0.8142(5) 0.4837(5) 0.9532(3) 0.1285(17) Uani 1 1 d . . . . .
H29A H 0.8243 0.5657 0.9295 0.193 Uiso 1 1 calc R U . . .
H29B H 0.8699 0.4698 0.9974 0.193 Uiso 1 1 calc R U . . .
H29C H 0.7220 0.4698 0.9808 0.193 Uiso 1 1 calc R U . . .
C27 C 0.5148(5) 0.6998(4) 0.6641(4) 0.1418(19) Uani 1 1 d . . . . .
H27A H 0.6072 0.7234 0.6554 0.213 Uiso 1 1 calc R U . . .
H27B H 0.4582 0.7704 0.6717 0.213 Uiso 1 1 calc R U . . .
H27C H 0.5002 0.6586 0.6124 0.213 Uiso 1 1 calc R U . . .
C14 C 0.6967(6) 0.9726(6) 0.0461(3) 0.153(2) Uani 1 1 d . . . . .
H14A H 0.6957 1.0532 0.0669 0.230 Uiso 1 1 calc R U . . .
H14B H 0.6365 0.9682 0.0045 0.230 Uiso 1 1 calc R U . . .
H14C H 0.7860 0.9519 0.0164 0.230 Uiso 1 1 calc R U . . .
C31 C 0.8607(8) 0.2696(5) 0.9145(5) 0.189(3) Uani 1 1 d . . . . .
H31A H 0.7717 0.2445 0.9424 0.283 Uiso 1 1 calc R U . . .
H31B H 0.9176 0.2651 0.9586 0.283 Uiso 1 1 calc R U . . .
H31C H 0.8959 0.2175 0.8663 0.283 Uiso 1 1 calc R U . . .
C12 C 0.6435(9) 0.7595(5) 0.0961(5) 0.200(4) Uani 1 1 d . . . . .
H12A H 0.7315 0.7316 0.0690 0.300 Uiso 1 1 calc R U . . .
H12B H 0.5856 0.7587 0.0528 0.300 Uiso 1 1 calc R U . . .
H12C H 0.6078 0.7075 0.1474 0.300 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C2 1.346(3) . ?
O2 H2 0.8200 . ?
O2 C23 1.347(3) . ?
N1 C15 1.269(3) . ?
N1 C16 1.460(4) . ?
N2 C32 1.257(4) . ?
N2 C33 1.459(4) . ?
C1 C2 1.419(4) . ?
C1 C15 1.460(4) . ?
C1 C6 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.390(4) . ?
C4 C5 1.398(4) . ?
C22 C21 1.379(4) . ?
C22 C32 1.457(4) . ?
C22 C23 1.420(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(4) . ?
C19 C20 1.413(4) . ?
C2 C3 1.404(4) . ?
C3 C7 1.541(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.385(4) . ?
C32 H32 0.9300 . ?
C23 C18 1.399(4) . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.396(4) . ?
C18 C24 1.547(4) . ?
C5 C11 1.527(4) . ?
C20 C28 1.516(4) . ?
C17 C17 1.475(7) 2_766 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.532(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C34 C34 1.508(6) 2_656 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.522(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C7 C8 1.529(5) . ?
C7 C9 1.546(5) . ?
C7 C10 1.534(6) . ?
C24 C26 1.526(5) . ?
C24 C25 1.553(6) . ?
C24 C27 1.524(6) . ?
C11 C13 1.546(6) . ?
C11 C14 1.512(6) . ?
C11 C12 1.494(6) . ?
C28 C30 1.556(6) . ?
C28 C29 1.519(5) . ?
C28 C31 1.514(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
C2 O1 H1 109.5 . . ?
C23 O2 H2 109.5 . . ?
C15 N1 C16 119.8(3) . . ?
C32 N2 C33 118.0(3) . . ?
C2 C1 C15 120.8(3) . . ?
C6 C1 C2 119.7(2) . . ?
C6 C1 C15 119.5(2) . . ?
C3 C4 H4 117.6 . . ?
C3 C4 C5 124.9(3) . . ?
C5 C4 H4 117.6 . . ?
C21 C22 C32 118.6(3) . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 C32 121.2(3) . . ?
C18 C19 H19 117.6 . . ?
C18 C19 C20 124.7(3) . . ?
C20 C19 H19 117.6 . . ?
O1 C2 C1 119.6(2) . . ?
O1 C2 C3 120.5(3) . . ?
C3 C2 C1 120.0(3) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 C7 121.3(3) . . ?
C2 C3 C7 121.5(3) . . ?
C22 C21 H21 118.8 . . ?
C22 C21 C20 122.3(3) . . ?
C20 C21 H21 118.8 . . ?
N2 C32 C22 123.5(3) . . ?
N2 C32 H32 118.2 . . ?
C22 C32 H32 118.2 . . ?
O2 C23 C22 119.3(3) . . ?
O2 C23 C18 120.9(3) . . ?
C18 C23 C22 119.7(3) . . ?
N1 C15 C1 124.0(3) . . ?
N1 C15 H15 118.0 . . ?
C1 C15 H15 118.0 . . ?
C1 C6 H6 118.8 . . ?
C1 C6 C5 122.3(3) . . ?
C5 C6 H6 118.8 . . ?
C19 C18 C23 117.5(3) . . ?
C19 C18 C24 121.1(3) . . ?
C23 C18 C24 121.4(3) . . ?
C4 C5 C11 122.1(3) . . ?
C6 C5 C4 115.9(3) . . ?
C6 C5 C11 122.0(3) . . ?
C19 C20 C28 122.6(3) . . ?
C21 C20 C19 115.8(3) . . ?
C21 C20 C28 121.6(3) . . ?
C17 C17 H17A 109.1 2_766 . ?
C17 C17 H17B 109.1 2_766 . ?
C17 C17 C16 112.6(3) 2_766 . ?
H17A C17 H17B 107.8 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
N1 C16 C17 112.2(2) . . ?
N1 C16 H16A 109.2 . . ?
N1 C16 H16B 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C34 C34 H34A 109.2 2_656 . ?
C34 C34 H34B 109.2 2_656 . ?
C34 C34 C33 111.9(3) 2_656 . ?
H34A C34 H34B 107.9 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
N2 C33 C34 109.1(3) . . ?
N2 C33 H33A 109.9 . . ?
N2 C33 H33B 109.9 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C3 C7 C9 111.6(3) . . ?
C8 C7 C3 110.0(3) . . ?
C8 C7 C9 106.4(3) . . ?
C8 C7 C10 112.3(4) . . ?
C10 C7 C3 109.6(3) . . ?
C10 C7 C9 106.9(3) . . ?
C18 C24 C25 111.2(3) . . ?
C26 C24 C18 109.8(3) . . ?
C26 C24 C25 106.1(3) . . ?
C27 C24 C18 110.0(3) . . ?
C27 C24 C26 113.3(4) . . ?
C27 C24 C25 106.3(4) . . ?
C5 C11 C13 108.2(3) . . ?
C14 C11 C5 113.1(3) . . ?
C14 C11 C13 106.4(4) . . ?
C12 C11 C5 111.1(3) . . ?
C12 C11 C13 106.2(5) . . ?
C12 C11 C14 111.3(4) . . ?
C20 C28 C30 107.8(3) . . ?
C20 C28 C29 113.1(3) . . ?
C29 C28 C30 106.8(3) . . ?
C31 C28 C20 110.4(3) . . ?
C31 C28 C30 108.3(5) . . ?
C31 C28 C29 110.2(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -179.8(2) . . . . ?
O1 C2 C3 C7 1.0(4) . . . . ?
O2 C23 C18 C19 -179.7(3) . . . . ?
O2 C23 C18 C24 1.2(4) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C2 C3 C7 -179.9(2) . . . . ?
C1 C6 C5 C4 -0.2(4) . . . . ?
C1 C6 C5 C11 -179.4(3) . . . . ?
C4 C3 C7 C8 -118.4(4) . . . . ?
C4 C3 C7 C9 -0.6(4) . . . . ?
C4 C3 C7 C10 117.6(4) . . . . ?
C4 C5 C11 C13 -104.8(4) . . . . ?
C4 C5 C11 C14 12.9(5) . . . . ?
C4 C5 C11 C12 138.9(5) . . . . ?
C22 C21 C20 C19 -0.5(4) . . . . ?
C22 C21 C20 C28 179.6(3) . . . . ?
C22 C23 C18 C19 0.0(4) . . . . ?
C22 C23 C18 C24 -179.1(3) . . . . ?
C19 C18 C24 C26 -119.4(4) . . . . ?
C19 C18 C24 C25 -2.3(4) . . . . ?
C19 C18 C24 C27 115.2(4) . . . . ?
C19 C20 C28 C30 -107.3(4) . . . . ?
C19 C20 C28 C29 10.5(5) . . . . ?
C19 C20 C28 C31 134.6(5) . . . . ?
C2 C1 C15 N1 0.3(4) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C2 C3 C7 C8 60.8(4) . . . . ?
C2 C3 C7 C9 178.6(3) . . . . ?
C2 C3 C7 C10 -63.1(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C5 C11 179.5(3) . . . . ?
C21 C22 C32 N2 175.4(3) . . . . ?
C21 C22 C23 O2 179.8(2) . . . . ?
C21 C22 C23 C18 0.2(4) . . . . ?
C21 C20 C28 C30 72.7(4) . . . . ?
C21 C20 C28 C29 -169.5(3) . . . . ?
C21 C20 C28 C31 -45.5(5) . . . . ?
C32 N2 C33 C34 117.1(3) . . . . ?
C32 C22 C21 C20 -175.0(2) . . . . ?
C32 C22 C23 O2 -5.2(4) . . . . ?
C32 C22 C23 C18 175.1(2) . . . . ?
C23 C22 C21 C20 0.1(4) . . . . ?
C23 C22 C32 N2 0.4(4) . . . . ?
C23 C18 C24 C26 59.7(4) . . . . ?
C23 C18 C24 C25 176.8(3) . . . . ?
C23 C18 C24 C27 -65.7(4) . . . . ?
C15 N1 C16 C17 124.5(3) . . . . ?
C15 C1 C2 O1 -1.7(4) . . . . ?
C15 C1 C2 C3 179.1(2) . . . . ?
C15 C1 C6 C5 -178.7(2) . . . . ?
C6 C1 C2 O1 179.8(2) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C6 C1 C15 N1 178.7(3) . . . . ?
C6 C5 C11 C13 74.4(4) . . . . ?
C6 C5 C11 C14 -168.0(4) . . . . ?
C6 C5 C11 C12 -41.9(6) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C18 C19 C20 C28 -179.4(3) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C5 C4 C3 C7 179.4(3) . . . . ?
C20 C19 C18 C23 -0.4(4) . . . . ?
C20 C19 C18 C24 178.7(3) . . . . ?
C17 C17 C16 N1 -70.7(4) 2_766 . . . ?
C16 N1 C15 C1 179.1(3) . . . . ?
C34 C34 C33 N2 177.7(4) 2_656 . . . ?
C33 N2 C32 C22 -173.3(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_bb1
_database_code_depnum_ccdc_archive 'CCDC 2292993'
loop_
_audit_author_name
_audit_author_address
'Biswajit Bhattacharya'
;BAM Federal Institute for Materials Research and Testing
Germany
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H48 N2 O2'
_chemical_formula_sum            'C32 H48 N2 O2'
_chemical_formula_weight         492.72
_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                   18.8769(8)
_cell_length_b                   6.1559(2)
_cell_length_c                   26.9215(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.511(3)
_cell_angle_gamma                90
_cell_volume                     2999.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    120
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            yelliw
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Neddle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            63050
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.729
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2743
_reflns_number_total             3156
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.040
_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)+(0.0686P)²+2.9493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1405
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C15(H15)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C12(H12A,H12B,
 H12C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.54344(5) 0.50670(17) 0.61325(4) 0.0307(3) Uani 1 1 d . . . . .
H1 H 0.5258 0.5911 0.5883 0.046 Uiso 1 1 calc R U . . .
N1 N 0.53656(7) 0.7393(2) 0.53184(5) 0.0325(3) Uani 1 1 d . . . . .
C5 C 0.75056(7) 0.2947(2) 0.60601(5) 0.0241(3) Uani 1 1 d . . . . .
C4 C 0.71813(7) 0.2170(2) 0.64360(5) 0.0251(3) Uani 1 1 d . . . . .
H4 H 0.7446 0.1116 0.6675 0.030 Uiso 1 1 calc R U . . .
C3 C 0.64991(7) 0.2841(2) 0.64812(5) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.71136(7) 0.4476(2) 0.57176(5) 0.0260(3) Uani 1 1 d . . . . .
H6 H 0.7319 0.5052 0.5462 0.031 Uiso 1 1 calc R U . . .
C2 C 0.61119(7) 0.4388(2) 0.61199(5) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.64189(7) 0.5202(2) 0.57378(5) 0.0264(3) Uani 1 1 d . . . . .
C7 C 0.61777(7) 0.1934(2) 0.69035(5) 0.0283(3) Uani 1 1 d . . . . .
C11 C 0.82578(7) 0.2065(2) 0.60430(5) 0.0270(3) Uani 1 1 d . . . . .
C15 C 0.60102(8) 0.6698(2) 0.53390(5) 0.0312(3) Uani 1 1 d . . . . .
H15 H 0.6233 0.7176 0.5083 0.037 Uiso 1 1 calc R U . . .
C14 C 0.85356(8) 0.3193(3) 0.56280(6) 0.0343(3) Uani 1 1 d . . . . .
H14A H 0.8184 0.2949 0.5287 0.051 Uiso 1 1 calc R U . . .
H14B H 0.9019 0.2598 0.5632 0.051 Uiso 1 1 calc R U . . .
H14C H 0.8582 0.4756 0.5699 0.051 Uiso 1 1 calc R U . . .
C10 C 0.54393(8) 0.0789(3) 0.66597(6) 0.0377(4) Uani 1 1 d . . . . .
H10A H 0.5085 0.1833 0.6452 0.056 Uiso 1 1 calc R U . . .
H10B H 0.5247 0.0202 0.6934 0.056 Uiso 1 1 calc R U . . .
H10C H 0.5514 -0.0398 0.6437 0.056 Uiso 1 1 calc R U . . .
C13 C 0.81933(9) -0.0378(3) 0.59254(7) 0.0402(4) Uani 1 1 d . . . . .
H13A H 0.8041 -0.1133 0.6199 0.060 Uiso 1 1 calc R U . . .
H13B H 0.8673 -0.0939 0.5911 0.060 Uiso 1 1 calc R U . . .
H13C H 0.7825 -0.0621 0.5591 0.060 Uiso 1 1 calc R U . . .
C16 C 0.49993(8) 0.8859(2) 0.48955(5) 0.0335(3) Uani 1 1 d . . . . .
H16A H 0.4485 0.8374 0.4737 0.040 Uiso 1 1 calc R U . . .
H16B H 0.5262 0.8836 0.4625 0.040 Uiso 1 1 calc R U . . .
C12 C 0.88347(8) 0.2431(3) 0.65689(6) 0.0367(4) Uani 1 1 d . . . . .
H12A H 0.8883 0.3990 0.6644 0.055 Uiso 1 1 calc R U . . .
H12B H 0.9313 0.1847 0.6557 0.055 Uiso 1 1 calc R U . . .
H12C H 0.8676 0.1688 0.6841 0.055 Uiso 1 1 calc R U . . .
C8 C 0.60628(9) 0.3790(3) 0.72536(6) 0.0385(4) Uani 1 1 d . . . . .
H8A H 0.6536 0.4508 0.7413 0.058 Uiso 1 1 calc R U . . .
H8B H 0.5865 0.3202 0.7525 0.058 Uiso 1 1 calc R U . . .
H8C H 0.5713 0.4846 0.7046 0.058 Uiso 1 1 calc R U . . .
C9 C 0.66991(9) 0.0273(3) 0.72468(7) 0.0455(4) Uani 1 1 d . . . . .
H9A H 0.6771 -0.0954 0.7034 0.068 Uiso 1 1 calc R U . . .
H9B H 0.6483 -0.0249 0.7515 0.068 Uiso 1 1 calc R U . . .
H9C H 0.7177 0.0961 0.7410 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C2 1.3551(15) . ?
N1 C15 1.2762(18) . ?
N1 C16 1.4632(18) . ?
C5 C4 1.4072(18) . ?
C5 C6 1.3766(19) . ?
C5 C11 1.5332(17) . ?
C4 H4 0.9500 . ?
C4 C3 1.3901(18) . ?
C3 C2 1.4084(18) . ?
C3 C7 1.5375(17) . ?
C6 H6 0.9500 . ?
C6 C1 1.4010(18) . ?
C2 C1 1.4084(18) . ?
C1 C15 1.4579(19) . ?
C7 C10 1.5330(19) . ?
C7 C8 1.536(2) . ?
C7 C9 1.533(2) . ?
C11 C14 1.5293(19) . ?
C11 C13 1.534(2) . ?
C11 C12 1.538(2) . ?
C15 H15 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 C16 1.513(3) 5_676 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 H1 109.5 . . ?
C15 N1 C16 118.34(12) . . ?
C4 C5 C11 119.80(12) . . ?
C6 C5 C4 116.95(12) . . ?
C6 C5 C11 123.24(11) . . ?
C5 C4 H4 117.8 . . ?
C3 C4 C5 124.41(12) . . ?
C3 C4 H4 117.8 . . ?
C4 C3 C2 116.88(11) . . ?
C4 C3 C7 121.80(12) . . ?
C2 C3 C7 121.32(11) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C1 121.51(12) . . ?
C1 C6 H6 119.2 . . ?
O1 C2 C3 119.97(11) . . ?
O1 C2 C1 119.73(12) . . ?
C3 C2 C1 120.29(11) . . ?
C6 C1 C2 119.94(12) . . ?
C6 C1 C15 118.56(12) . . ?
C2 C1 C15 121.40(12) . . ?
C10 C7 C3 110.62(11) . . ?
C10 C7 C8 109.56(12) . . ?
C10 C7 C9 107.54(13) . . ?
C8 C7 C3 109.75(11) . . ?
C9 C7 C3 111.55(11) . . ?
C9 C7 C8 107.73(13) . . ?
C5 C11 C13 109.48(11) . . ?
C5 C11 C12 109.89(11) . . ?
C14 C11 C5 111.95(11) . . ?
C14 C11 C13 108.54(12) . . ?
C14 C11 C12 107.81(11) . . ?
C13 C11 C12 109.11(13) . . ?
N1 C15 C1 122.86(12) . . ?
N1 C15 H15 118.6 . . ?
C1 C15 H15 118.6 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C16 C16 109.44(15) . 5_676 ?
N1 C16 H16A 109.8 . . ?
N1 C16 H16B 109.8 . . ?
C16 C16 H16A 109.8 5_676 . ?
C16 C16 H16B 109.8 5_676 . ?
H16A C16 H16B 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C1 C6 -178.89(12) . . . . ?
O1 C2 C1 C15 -2.6(2) . . . . ?
C5 C4 C3 C2 0.6(2) . . . . ?
C5 C4 C3 C7 -179.66(12) . . . . ?
C5 C6 C1 C2 1.0(2) . . . . ?
C5 C6 C1 C15 -175.39(13) . . . . ?
C4 C5 C6 C1 -0.88(19) . . . . ?
C4 C5 C11 C14 -176.94(12) . . . . ?
C4 C5 C11 C13 62.65(16) . . . . ?
C4 C5 C11 C12 -57.18(16) . . . . ?
C4 C3 C2 O1 178.14(12) . . . . ?
C4 C3 C2 C1 -0.53(19) . . . . ?
C4 C3 C7 C10 -119.58(14) . . . . ?
C4 C3 C7 C8 119.40(14) . . . . ?
C4 C3 C7 C9 0.08(19) . . . . ?
C3 C2 C1 C6 -0.2(2) . . . . ?
C3 C2 C1 C15 176.03(12) . . . . ?
C6 C5 C4 C3 0.1(2) . . . . ?
C6 C5 C11 C14 3.83(19) . . . . ?
C6 C5 C11 C13 -116.57(15) . . . . ?
C6 C5 C11 C12 123.60(14) . . . . ?
C6 C1 C15 N1 177.95(14) . . . . ?
C2 C3 C7 C10 60.13(17) . . . . ?
C2 C3 C7 C8 -60.89(16) . . . . ?
C2 C3 C7 C9 179.78(13) . . . . ?
C2 C1 C15 N1 1.7(2) . . . . ?
C7 C3 C2 O1 -1.59(19) . . . . ?
C7 C3 C2 C1 179.75(12) . . . . ?
C11 C5 C4 C3 -179.19(12) . . . . ?
C11 C5 C6 C1 178.37(12) . . . . ?
C15 N1 C16 C16 -106.56(18) . . . 5_676 ?
C16 N1 C15 C1 -178.85(13) . . . . ?

_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_mm_8_2_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2285907'
loop_
_audit_author_name
_audit_author_address
'Srinu Tothadi'
;CSIR CSMCRI Bhavnagar 
India
;
_audit_update_record             
;
2023-08-01 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_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         'C33 H50 N2 O2'
_chemical_formula_sum            'C33 H50 N2 O2'
_chemical_formula_weight         506.75
_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                   10.9128(12)
_cell_length_b                   10.0522(9)
_cell_length_c                   29.338(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.550(4)
_cell_angle_gamma                90
_cell_volume                     3218.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.869
_cell_measurement_theta_min      2.316
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7410
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1153 before and 0.0837 after correction. The Ratio of minimum to maximum transmission is 0.9347. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            122904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_min         2.142
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?
_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                3980
_reflns_number_total             6640
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.031
_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)+(0.1396P)²+2.4416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.3022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C6(H6), C11(H11), C20(H20), C29(H29)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31A(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2445(3) 0.5485(2) 0.52407(9) 0.0827(8) Uani 1 1 d . . . . .
H1 H 0.289844 0.531658 0.502705 0.124 Uiso 1 1 calc GR . . . .
O2 O 0.2440(2) 0.0285(3) 0.36602(10) 0.0837(8) Uani 1 1 d . . . . .
H2 H 0.272685 0.091700 0.380191 0.126 Uiso 1 1 calc GR . . . .
N1 N 0.4072(3) 0.1884(3) 0.39916(10) 0.0741(8) Uani 1 1 d . . . . .
C2 C 0.5510(3) -0.0669(3) 0.33066(10) 0.0528(7) Uani 1 1 d . . . . .
H2A H 0.631592 -0.040599 0.335931 0.063 Uiso 1 1 calc R . . . .
C1 C 0.3292(6) 1.1678(5) 0.5445(2) 0.144(3) Uani 1 1 d . . . . .
H1A H 0.364102 1.130606 0.571823 0.216 Uiso 1 1 calc GR . . . .
H1B H 0.324833 1.262766 0.547363 0.216 Uiso 1 1 calc GR . . . .
H1C H 0.379448 1.145080 0.518981 0.216 Uiso 1 1 calc GR . . . .
C34 C 0.1989(4) 1.1111(3) 0.53699(13) 0.0725(10) Uani 1 1 d . . . . .
C3 C 0.2089(3) 0.9600(3) 0.53334(11) 0.0592(8) Uani 1 1 d . . . . .
C4 C 0.2708(3) 0.9023(3) 0.49825(11) 0.0639(8) Uani 1 1 d . . . . .
H4 H 0.305884 0.956393 0.476225 0.077 Uiso 1 1 calc R . . . .
C5 C 0.2827(3) 0.7662(3) 0.49449(11) 0.0631(8) Uani 1 1 d . . . . .
C6 C 0.3539(4) 0.7146(4) 0.45703(12) 0.0754(10) Uani 1 1 d . . . . .
H6 H 0.381741 0.774264 0.435233 0.091 Uiso 1 1 calc R . . . .
N7 N 0.3806(3) 0.5925(3) 0.45227(11) 0.0821(10) Uani 1 1 d . . . . .
C8 C 0.4590(5) 0.5561(4) 0.41378(15) 0.0959(14) Uani 1 1 d . . . . .
H8A H 0.454513 0.625241 0.390770 0.115 Uiso 1 1 calc R . . . .
H8B H 0.543361 0.549866 0.424266 0.115 Uiso 1 1 calc R . . . .
C9 C 0.4219(5) 0.4287(4) 0.39343(14) 0.0919(13) Uani 1 1 d . . . . .
H9A H 0.464030 0.417970 0.364698 0.110 Uiso 1 1 calc R . . . .
H9B H 0.334684 0.431829 0.386813 0.110 Uiso 1 1 calc R . . . .
C10 C 0.4479(4) 0.3092(4) 0.42273(13) 0.0828(11) Uani 1 1 d . . . . .
H10A H 0.535076 0.303701 0.429205 0.099 Uiso 1 1 calc R . . . .
H10B H 0.405294 0.317729 0.451453 0.099 Uiso 1 1 calc R . . . .
C11 C 0.4882(3) 0.1153(3) 0.38078(11) 0.0631(8) Uani 1 1 d . . . . .
H11 H 0.570447 0.135743 0.385636 0.076 Uiso 1 1 calc R . . . .
C12 C 0.4573(3) 0.0008(3) 0.35247(10) 0.0546(7) Uani 1 1 d . . . . .
C13 C 0.3351(3) -0.0378(3) 0.34516(11) 0.0573(8) Uani 1 1 d . . . . .
C14 C 0.3075(3) -0.1449(3) 0.31584(11) 0.0579(8) Uani 1 1 d . . . . .
C15 C 0.1745(3) -0.1898(4) 0.30696(15) 0.0788(11) Uani 1 1 d . . . . .
C16 C 0.1205(5) -0.2380(6) 0.3519(2) 0.129(2) Uani 1 1 d . . . . .
H16A H 0.167846 -0.311558 0.363246 0.193 Uiso 1 1 calc GR . . . .
H16B H 0.037302 -0.265877 0.346887 0.193 Uiso 1 1 calc GR . . . .
H16C H 0.122407 -0.166895 0.373706 0.193 Uiso 1 1 calc GR . . . .
C17 C 0.6117(4) -0.3964(4) 0.28182(18) 0.0965(14) Uani 1 1 d . . . . .
H17A H 0.619431 -0.418584 0.313544 0.145 Uiso 1 1 calc GR . . . .
H17B H 0.673559 -0.442280 0.264911 0.145 Uiso 1 1 calc GR . . . .
H17C H 0.532116 -0.422415 0.270820 0.145 Uiso 1 1 calc GR . . . .
C18 C 0.6276(3) -0.2462(3) 0.27576(11) 0.0598(8) Uani 1 1 d . . . . .
C19 C 0.5284(3) -0.1717(3) 0.30146(10) 0.0509(7) Uani 1 1 d . . . . .
C20 C 0.4057(3) -0.2065(3) 0.29535(11) 0.0559(7) Uani 1 1 d . . . . .
H20 H 0.388491 -0.277175 0.275849 0.067 Uiso 1 1 calc R . . . .
C21 C 0.0990(4) -0.0740(5) 0.2869(2) 0.1157(18) Uani 1 1 d . . . . .
H21A H 0.100181 -0.000531 0.307769 0.174 Uiso 1 1 calc GR . . . .
H21B H 0.016024 -0.102483 0.281872 0.174 Uiso 1 1 calc GR . . . .
H21C H 0.133873 -0.046792 0.258423 0.174 Uiso 1 1 calc GR . . . .
C22 C 0.1684(4) -0.3052(6) 0.2730(2) 0.130(2) Uani 1 1 d . . . . .
H22A H 0.204798 -0.278582 0.244814 0.195 Uiso 1 1 calc GR . . . .
H22B H 0.084310 -0.329371 0.267708 0.195 Uiso 1 1 calc GR . . . .
H22C H 0.212090 -0.380217 0.285278 0.195 Uiso 1 1 calc GR . . . .
C23 C 0.2291(3) 0.6823(3) 0.52730(11) 0.0611(8) Uani 1 1 d . . . . .
C24 C 0.1627(3) 0.7360(3) 0.56333(11) 0.0590(8) Uani 1 1 d . . . . .
C25 C 0.0988(4) 0.6486(4) 0.59867(13) 0.0779(11) Uani 1 1 d . . . . .
C26 C 0.1948(5) 0.5674(5) 0.62525(16) 0.1070(17) Uani 1 1 d . . . . .
H26A H 0.235573 0.507781 0.604837 0.160 Uiso 1 1 calc GR . . . .
H26B H 0.155095 0.517168 0.648696 0.160 Uiso 1 1 calc GR . . . .
H26C H 0.253736 0.626577 0.638856 0.160 Uiso 1 1 calc GR . . . .
C27 C 0.0088(5) 0.5532(5) 0.5745(2) 0.1103(17) Uani 1 1 d . . . . .
H27A H -0.052379 0.603759 0.558441 0.165 Uiso 1 1 calc GR . . . .
H27B H -0.029986 0.497642 0.596782 0.165 Uiso 1 1 calc GR . . . .
H27C H 0.052703 0.498605 0.553383 0.165 Uiso 1 1 calc GR . . . .
C28 C 0.0282(5) 0.7317(5) 0.63330(17) 0.117(2) Uani 1 1 d . . . . .
H28A H 0.083944 0.789449 0.649276 0.176 Uiso 1 1 calc GR . . . .
H28B H -0.011125 0.673731 0.654670 0.176 Uiso 1 1 calc GR . . . .
H28C H -0.032668 0.784108 0.617704 0.176 Uiso 1 1 calc GR . . . .
C29 C 0.1564(3) 0.8738(3) 0.56497(10) 0.0596(8) Uani 1 1 d . . . . .
H29 H 0.113842 0.911774 0.589012 0.072 Uiso 1 1 calc R . . . .
C30 C 0.1568(7) 1.1692(5) 0.4928(2) 0.132(2) Uani 1 1 d . . . . .
H30A H 0.166420 1.264083 0.493619 0.198 Uiso 1 1 calc GR . . . .
H30B H 0.072094 1.147580 0.487720 0.198 Uiso 1 1 calc GR . . . .
H30C H 0.204924 1.133259 0.468440 0.198 Uiso 1 1 calc GR . . . .
C31A C 0.1266(10) 1.1526(5) 0.5765(3) 0.218(5) Uani 1 1 d . . . A 1
H31A H 0.147487 1.097931 0.602261 0.327 Uiso 1 1 calc GR . . A 1
H31B H 0.040892 1.142940 0.569547 0.327 Uiso 1 1 calc GR . . A 1
H31C H 0.144067 1.243940 0.583517 0.327 Uiso 1 1 calc GR . . A 1
C32 C 0.6161(5) -0.2159(6) 0.22521(14) 0.1029(15) Uani 1 1 d . . . . .
H32A H 0.673032 -0.269825 0.208653 0.154 Uiso 1 1 calc GR . . . .
H32B H 0.633790 -0.123627 0.220045 0.154 Uiso 1 1 calc GR . . . .
H32C H 0.534170 -0.235146 0.214970 0.154 Uiso 1 1 calc GR . . . .
C33 C 0.7553(4) -0.2100(6) 0.2923(2) 0.122(2) Uani 1 1 d . . . . .
H33A H 0.763879 -0.232951 0.323948 0.183 Uiso 1 1 calc GR . . . .
H33B H 0.768039 -0.116194 0.288572 0.183 Uiso 1 1 calc GR . . . .
H33C H 0.814759 -0.258034 0.274903 0.183 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 C23 1.359(4) . ?
O2 C13 1.349(4) . ?
N1 C10 1.464(5) . ?
N1 C11 1.274(4) . ?
C2 C12 1.389(4) . ?
C2 C19 1.379(4) . ?
C1 C34 1.545(7) . ?
C34 C3 1.527(5) . ?
C34 C30 1.492(6) . ?
C34 C31A 1.469(7) . ?
C3 C4 1.366(5) . ?
C3 C29 1.397(4) . ?
C4 C5 1.379(5) . ?
C5 C6 1.449(5) . ?
C5 C23 1.411(5) . ?
C6 N7 1.269(5) . ?
N7 C8 1.470(5) . ?
C8 C9 1.468(6) . ?
C9 C10 1.503(6) . ?
C11 C12 1.457(4) . ?
C12 C13 1.404(4) . ?
C13 C14 1.408(5) . ?
C14 C15 1.540(5) . ?
C14 C20 1.380(4) . ?
C15 C16 1.528(6) . ?
C15 C21 1.540(6) . ?
C15 C22 1.530(6) . ?
C17 C18 1.530(5) . ?
C18 C19 1.522(4) . ?
C18 C32 1.518(5) . ?
C18 C33 1.515(5) . ?
C19 C20 1.394(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.532(5) . ?
C24 C29 1.388(4) . ?
C25 C26 1.535(5) . ?
C25 C27 1.540(7) . ?
C25 C28 1.529(6) . ?

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
C11 N1 C10 118.0(4) . . ?
C19 C2 C12 122.2(3) . . ?
C3 C34 C1 108.1(4) . . ?
C30 C34 C1 104.8(4) . . ?
C30 C34 C3 110.5(3) . . ?
C31A C34 C1 106.5(6) . . ?
C31A C34 C3 112.1(4) . . ?
C31A C34 C30 114.3(5) . . ?
C4 C3 C34 120.8(3) . . ?
C4 C3 C29 116.5(3) . . ?
C29 C3 C34 122.7(3) . . ?
C3 C4 C5 122.0(3) . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 C23 119.9(3) . . ?
C23 C5 C6 122.2(3) . . ?
N7 C6 C5 123.7(3) . . ?
C6 N7 C8 117.5(3) . . ?
C9 C8 N7 111.7(4) . . ?
C8 C9 C10 114.5(4) . . ?
N1 C10 C9 109.7(3) . . ?
N1 C11 C12 122.6(3) . . ?
C2 C12 C11 118.8(3) . . ?
C2 C12 C13 119.8(3) . . ?
C13 C12 C11 121.3(3) . . ?
O2 C13 C12 119.8(3) . . ?
O2 C13 C14 120.1(3) . . ?
C12 C13 C14 120.1(3) . . ?
C13 C14 C15 121.5(3) . . ?
C20 C14 C13 116.6(3) . . ?
C20 C14 C15 121.9(3) . . ?
C16 C15 C14 108.5(4) . . ?
C16 C15 C21 111.1(4) . . ?
C16 C15 C22 107.8(4) . . ?
C21 C15 C14 110.0(3) . . ?
C22 C15 C14 111.6(3) . . ?
C22 C15 C21 107.7(4) . . ?
C19 C18 C17 110.2(3) . . ?
C32 C18 C17 107.6(4) . . ?
C32 C18 C19 109.4(3) . . ?
C33 C18 C17 107.7(4) . . ?
C33 C18 C19 112.3(3) . . ?
C33 C18 C32 109.4(4) . . ?
C2 C19 C18 124.1(3) . . ?
C2 C19 C20 115.9(3) . . ?
C20 C19 C18 120.0(3) . . ?
C14 C20 C19 125.4(3) . . ?
O1 C23 C5 119.5(3) . . ?
O1 C23 C24 120.1(3) . . ?
C24 C23 C5 120.4(3) . . ?
C23 C24 C25 122.2(3) . . ?
C29 C24 C23 116.0(3) . . ?
C29 C24 C25 121.7(3) . . ?
C24 C25 C26 109.6(3) . . ?
C24 C25 C27 109.8(3) . . ?
C26 C25 C27 109.3(4) . . ?
C28 C25 C24 111.9(3) . . ?
C28 C25 C26 107.4(4) . . ?
C28 C25 C27 108.8(4) . . ?
C24 C29 C3 125.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C23 C24 C25 -3.6(5) . . . . ?
O1 C23 C24 C29 177.2(3) . . . . ?
O2 C13 C14 C15 -0.4(5) . . . . ?
O2 C13 C14 C20 179.2(3) . . . . ?
N1 C11 C12 C2 174.6(3) . . . . ?
N1 C11 C12 C13 -2.2(5) . . . . ?
C2 C12 C13 O2 -179.4(3) . . . . ?
C2 C12 C13 C14 0.1(5) . . . . ?
C2 C19 C20 C14 0.2(5) . . . . ?
C1 C34 C3 C4 -64.2(5) . . . . ?
C1 C34 C3 C29 115.9(4) . . . . ?
C34 C3 C4 C5 179.1(3) . . . . ?
C34 C3 C29 C24 -180.0(3) . . . . ?
C3 C4 C5 C6 -177.7(3) . . . . ?
C3 C4 C5 C23 0.6(6) . . . . ?
C4 C3 C29 C24 0.1(5) . . . . ?
C4 C5 C6 N7 173.5(4) . . . . ?
C4 C5 C23 O1 -178.0(3) . . . . ?
C4 C5 C23 C24 0.8(5) . . . . ?
C5 C6 N7 C8 -176.9(4) . . . . ?
C5 C23 C24 C25 177.5(3) . . . . ?
C5 C23 C24 C29 -1.6(5) . . . . ?
C6 C5 C23 O1 0.1(6) . . . . ?
C6 C5 C23 C24 179.0(3) . . . . ?
C6 N7 C8 C9 -142.6(4) . . . . ?
N7 C8 C9 C10 -70.3(6) . . . . ?
C8 C9 C10 N1 179.9(4) . . . . ?
C10 N1 C11 C12 -173.4(3) . . . . ?
C11 N1 C10 C9 103.1(4) . . . . ?
C11 C12 C13 O2 -2.6(5) . . . . ?
C11 C12 C13 C14 176.9(3) . . . . ?
C12 C2 C19 C18 178.2(3) . . . . ?
C12 C2 C19 C20 -0.4(4) . . . . ?
C12 C13 C14 C15 -179.9(3) . . . . ?
C12 C13 C14 C20 -0.3(5) . . . . ?
C13 C14 C15 C16 -62.8(5) . . . . ?
C13 C14 C15 C21 59.0(5) . . . . ?
C13 C14 C15 C22 178.5(4) . . . . ?
C13 C14 C20 C19 0.2(5) . . . . ?
C15 C14 C20 C19 179.8(3) . . . . ?
C17 C18 C19 C2 130.8(4) . . . . ?
C17 C18 C19 C20 -50.6(4) . . . . ?
C18 C19 C20 C14 -178.5(3) . . . . ?
C19 C2 C12 C11 -176.5(3) . . . . ?
C19 C2 C12 C13 0.3(5) . . . . ?
C20 C14 C15 C16 117.6(4) . . . . ?
C20 C14 C15 C21 -120.6(4) . . . . ?
C20 C14 C15 C22 -1.1(6) . . . . ?
C23 C5 C6 N7 -4.7(6) . . . . ?
C23 C24 C25 C26 63.4(5) . . . . ?
C23 C24 C25 C27 -56.7(5) . . . . ?
C23 C24 C25 C28 -177.7(4) . . . . ?
C23 C24 C29 C3 1.1(5) . . . . ?
C25 C24 C29 C3 -178.0(3) . . . . ?
C29 C3 C4 C5 -1.0(5) . . . . ?
C29 C24 C25 C26 -117.5(4) . . . . ?
C29 C24 C25 C27 122.3(4) . . . . ?
C29 C24 C25 C28 1.4(6) . . . . ?
C30 C34 C3 C4 49.9(6) . . . . ?
C30 C34 C3 C29 -130.0(5) . . . . ?
C31A C34 C3 C4 178.7(6) . . . . ?
C31A C34 C3 C29 -1.2(7) . . . . ?
C32 C18 C19 C2 -111.0(4) . . . . ?
C32 C18 C19 C20 67.6(4) . . . . ?
C33 C18 C19 C2 10.7(5) . . . . ?
C33 C18 C19 C20 -170.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT230_mm_8_2_0ma_a        
;
PROBLEM: Hirshfeld Test Diff for    C1       --C34      .        7.2 s.u.  
RESPONSE: All atom assignment are correct 
;
_vrf_PLAT242_mm_8_2_0ma_a        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C34 Check 
RESPONSE: It is due disorder of one of the methyl group
;
# end Validation Reply Form
