# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_2a
_database_code_depnum_ccdc_archive 'CCDC 2385871'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2025-06-19 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_audit_creation_date             2024-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H27 N O2'
_chemical_formula_sum            'C22 H27 N O2'
_chemical_formula_weight         337.44
_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                   9.629(5)
_cell_length_b                   9.551(5)
_cell_length_c                   19.910(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.357(6)
_cell_angle_gamma                90
_cell_volume                     1830.5(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    200
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1646 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.7810.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14641
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII Quazar CCD '
_diffrn_measurement_method       'φ and ω 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                2575
_reflns_number_total             4006
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0137(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.068
_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)+(0.0345P)²+0.6602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C11 \\sim C9-C11'
 with sigma of 0.02
 N1-H1B \\sim N1-H1A
 with sigma of 0.02
 C11-C9 \\sim C11'-C9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C11') = Uanis(C11)
4. Others
 Sof(C11')=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
 Sof(H1B)=1-FVAR(2)
 Sof(H1A)=FVAR(2)
5.a Riding coordinates:
 N1(H1A,H1B)
5.b Ternary CH refined with riding coordinates:
 C20(H20), C12(H12), C1(H1), C9(H9)
5.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C5(H5), C6(H6)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C22(H22A,H22B,
 H22C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C11'(H11D,H11E,H11F)
;
_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
O2 O 0.62263(14) 0.34715(16) 0.60136(7) 0.0379(4) Uani 1 1 d . . . . .
O1 O 0.71321(15) 0.39911(15) 0.77918(7) 0.0379(4) Uani 1 1 d . . . . .
N1 N 0.7069(2) 0.5211(2) 0.67568(10) 0.0454(5) Uani 1 1 d D . . . .
H1A H 0.7743 0.5810 0.6934 0.054 Uiso 0.58(3) 1 d DR U P A 1
H1B H 0.6727 0.5870 0.6466 0.054 Uiso 0.42(3) 1 d DR U P A 2
C15 C 0.3961(2) 0.2589(2) 0.61260(10) 0.0308(5) Uani 1 1 d . . . . .
C14 C 0.5090(2) 0.3310(2) 0.64118(10) 0.0313(5) Uani 1 1 d . . . . .
C16 C 0.2802(2) 0.2455(2) 0.65169(11) 0.0342(5) Uani 1 1 d . . . . .
H16 H 0.2012 0.1976 0.6338 0.041 Uiso 1 1 calc R U . . .
C2 C 0.8089(2) 0.2888(2) 0.68127(11) 0.0336(5) Uani 1 1 d . . . . .
C13 C 0.5062(2) 0.3865(2) 0.70599(11) 0.0323(5) Uani 1 1 d . . . . .
C4 C 0.8577(2) 0.2026(2) 0.79505(11) 0.0337(5) Uani 1 1 d . . . . .
C18 C 0.3880(2) 0.3693(2) 0.74442(11) 0.0338(5) Uani 1 1 d . . . . .
C3 C 0.7924(2) 0.2963(2) 0.75073(11) 0.0323(5) Uani 1 1 d . . . . .
C17 C 0.2754(2) 0.2996(2) 0.71614(11) 0.0352(5) Uani 1 1 d . . . . .
H17 H 0.1934 0.2886 0.7413 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8886(2) 0.1813(2) 0.65428(11) 0.0365(5) Uani 1 1 d . . . . .
C5 C 0.9363(2) 0.0982(2) 0.76672(11) 0.0359(5) Uani 1 1 d . . . . .
H5 H 0.9816 0.0319 0.7953 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4014(2) 0.2060(2) 0.54115(11) 0.0371(5) Uani 1 1 d . . . . .
H20 H 0.5012 0.1880 0.5312 0.045 Uiso 1 1 calc R U . . .
C6 C 0.9513(2) 0.0871(2) 0.69769(11) 0.0385(6) Uani 1 1 d . . . . .
H6 H 1.0057 0.0133 0.6801 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6263(2) 0.4747(2) 0.73113(11) 0.0372(5) Uani 1 1 d . . . . .
H12 H 0.5880 0.5591 0.7540 0.045 Uiso 1 1 calc R U . . .
C1 C 0.7439(2) 0.4005(3) 0.63697(12) 0.0397(6) Uani 1 1 d . . . . .
H1 H 0.8134 0.4298 0.6032 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8370(2) 0.2151(3) 0.86990(11) 0.0412(6) Uani 1 1 d D . . . .
H9 H 0.8436 0.3160 0.8830 0.049 Uiso 1 1 calc R U . B 1
C19 C 0.3814(3) 0.4290(3) 0.81428(11) 0.0459(6) Uani 1 1 d . . . . .
H19A H 0.4618 0.3966 0.8411 0.069 Uiso 1 1 calc R U . . .
H19B H 0.2957 0.3977 0.8353 0.069 Uiso 1 1 calc R U . . .
H19C H 0.3822 0.5315 0.8119 0.069 Uiso 1 1 calc R U . . .
C8 C 0.9071(2) 0.1686(3) 0.57975(11) 0.0500(7) Uani 1 1 d . . . . .
H8A H 0.8167 0.1783 0.5565 0.075 Uiso 1 1 calc R U . . .
H8B H 0.9468 0.0768 0.5695 0.075 Uiso 1 1 calc R U . . .
H8C H 0.9697 0.2424 0.5646 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6957(3) 0.1589(3) 0.88940(13) 0.0555(7) Uani 1 1 d . . . . .
H10A H 0.6227 0.2063 0.8629 0.083 Uiso 1 1 calc R U . . .
H10B H 0.6817 0.1761 0.9373 0.083 Uiso 1 1 calc R U . . .
H10C H 0.6917 0.0580 0.8806 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3234(3) 0.0689(3) 0.53024(14) 0.0563(7) Uani 1 1 d . . . . .
H22A H 0.3553 0.0001 0.5637 0.084 Uiso 1 1 calc R U . . .
H22B H 0.3410 0.0334 0.4851 0.084 Uiso 1 1 calc R U . . .
H22C H 0.2236 0.0851 0.5349 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3491(3) 0.3173(3) 0.49212(12) 0.0618(8) Uani 1 1 d . . . . .
H21A H 0.2519 0.3391 0.5012 0.093 Uiso 1 1 calc R U . . .
H21B H 0.3562 0.2824 0.4460 0.093 Uiso 1 1 calc R U . . .
H21C H 0.4055 0.4022 0.4975 0.093 Uiso 1 1 calc R U . . .
C11 C 0.9441(7) 0.1305(9) 0.9121(2) 0.0618(18) Uani 0.777(15) 1 d D . P C 1
H11A H 0.9321 0.0304 0.9027 0.093 Uiso 0.777(15) 1 calc R U P C 1
H11B H 0.9300 0.1481 0.9599 0.093 Uiso 0.777(15) 1 calc R U P C 1
H11C H 1.0382 0.1592 0.9004 0.093 Uiso 0.777(15) 1 calc R U P C 1
C11' C 0.9815(17) 0.201(3) 0.9058(9) 0.0618(18) Uani 0.223(15) 1 d D U P C 2
H11D H 1.0110 0.1028 0.9052 0.093 Uiso 0.223(15) 1 calc R U P C 2
H11E H 0.9751 0.2327 0.9525 0.093 Uiso 0.223(15) 1 calc R U P C 2
H11F H 1.0494 0.2586 0.8825 0.093 Uiso 0.223(15) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C14 1.375(2) . ?
O2 C1 1.445(2) . ?
O1 C3 1.374(3) . ?
O1 C12 1.449(2) . ?
N1 H1A 0.9283 . ?
N1 H1B 0.9116 . ?
N1 C12 1.435(3) . ?
N1 C1 1.435(3) . ?
C15 C14 1.396(3) . ?
C15 C16 1.381(3) . ?
C15 C20 1.512(3) . ?
C14 C13 1.396(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.397(3) . ?
C2 C1 1.511(3) . ?
C13 C18 1.396(3) . ?
C13 C12 1.507(3) . ?
C4 C3 1.396(3) . ?
C4 C5 1.380(3) . ?
C4 C9 1.513(3) . ?
C18 C17 1.381(3) . ?
C18 C19 1.506(3) . ?
C17 H17 0.9500 . ?
C7 C6 1.376(3) . ?
C7 C8 1.503(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C20 H20 1.0000 . ?
C20 C22 1.522(3) . ?
C20 C21 1.521(3) . ?
C6 H6 0.9500 . ?
C12 H12 1.0000 . ?
C1 H1 1.0000 . ?
C9 H9 1.0000 . ?
C9 C10 1.522(3) . ?
C9 C11 1.543(4) . ?
C9 C11' 1.555(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 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
C14 O2 C1 113.67(17) . . ?
C3 O1 C12 113.70(16) . . ?
C12 N1 H1A 106.5 . . ?
C12 N1 H1B 120.6 . . ?
C12 N1 C1 108.15(18) . . ?
C1 N1 H1A 121.2 . . ?
C1 N1 H1B 107.6 . . ?
C14 C15 C20 120.32(19) . . ?
C16 C15 C14 116.59(19) . . ?
C16 C15 C20 123.03(18) . . ?
O2 C14 C15 116.28(19) . . ?
O2 C14 C13 121.56(18) . . ?
C13 C14 C15 122.2(2) . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.16(19) . . ?
C17 C16 H16 118.9 . . ?
C3 C2 C1 119.1(2) . . ?
C7 C2 C3 119.64(19) . . ?
C7 C2 C1 121.2(2) . . ?
C14 C13 C18 119.73(19) . . ?
C14 C13 C12 119.2(2) . . ?
C18 C13 C12 120.8(2) . . ?
C3 C4 C9 120.28(19) . . ?
C5 C4 C3 116.6(2) . . ?
C5 C4 C9 123.1(2) . . ?
C13 C18 C19 121.0(2) . . ?
C17 C18 C13 118.4(2) . . ?
C17 C18 C19 120.6(2) . . ?
O1 C3 C2 121.44(19) . . ?
O1 C3 C4 116.35(19) . . ?
C4 C3 C2 122.2(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C2 C7 C8 121.2(2) . . ?
C6 C7 C2 118.4(2) . . ?
C6 C7 C8 120.5(2) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C15 C20 H20 107.3 . . ?
C15 C20 C22 113.22(19) . . ?
C15 C20 C21 110.59(19) . . ?
C22 C20 H20 107.3 . . ?
C21 C20 H20 107.3 . . ?
C21 C20 C22 110.8(2) . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O1 C12 C13 111.54(17) . . ?
O1 C12 H12 108.3 . . ?
N1 C12 O1 110.31(18) . . ?
N1 C12 C13 109.99(18) . . ?
N1 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
O2 C1 C2 110.86(18) . . ?
O2 C1 H1 108.4 . . ?
N1 C1 O2 109.79(18) . . ?
N1 C1 C2 110.98(19) . . ?
N1 C1 H1 108.4 . . ?
C2 C1 H1 108.4 . . ?
C4 C9 H9 109.0 . . ?
C4 C9 C10 111.27(18) . . ?
C4 C9 C11 113.1(2) . . ?
C4 C9 C11' 108.0(7) . . ?
C10 C9 H9 109.0 . . ?
C10 C9 C11 105.4(4) . . ?
C10 C9 C11' 130.4(10) . . ?
C11 C9 H9 109.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 . . ?
C9 C11' H11D 109.5 . . ?
C9 C11' H11E 109.5 . . ?
C9 C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 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 C14 C13 C18 179.13(18) . . . . ?
O2 C14 C13 C12 4.4(3) . . . . ?
C15 C14 C13 C18 0.5(3) . . . . ?
C15 C14 C13 C12 -174.20(19) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C14 O2 C1 N1 -48.9(2) . . . . ?
C14 O2 C1 C2 74.1(2) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C14 C15 C20 C22 146.3(2) . . . . ?
C14 C15 C20 C21 -88.7(2) . . . . ?
C14 C13 C18 C17 -1.3(3) . . . . ?
C14 C13 C18 C19 -179.46(19) . . . . ?
C14 C13 C12 O1 -105.6(2) . . . . ?
C14 C13 C12 N1 17.1(3) . . . . ?
C16 C15 C14 O2 -178.37(18) . . . . ?
C16 C15 C14 C13 0.3(3) . . . . ?
C16 C15 C20 C22 -36.8(3) . . . . ?
C16 C15 C20 C21 88.2(3) . . . . ?
C2 C7 C6 C5 -0.1(3) . . . . ?
C13 C18 C17 C16 1.2(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C18 C13 C12 O1 79.7(2) . . . . ?
C18 C13 C12 N1 -157.55(19) . . . . ?
C3 O1 C12 N1 -50.0(2) . . . . ?
C3 O1 C12 C13 72.5(2) . . . . ?
C3 C2 C7 C6 -1.4(3) . . . . ?
C3 C2 C7 C8 179.14(19) . . . . ?
C3 C2 C1 O2 -105.7(2) . . . . ?
C3 C2 C1 N1 16.6(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C3 C4 C9 C10 76.5(3) . . . . ?
C3 C4 C9 C11 -165.0(4) . . . . ?
C3 C4 C9 C11' -134.5(12) . . . . ?
C7 C2 C3 O1 -179.03(18) . . . . ?
C7 C2 C3 C4 2.6(3) . . . . ?
C7 C2 C1 O2 76.4(2) . . . . ?
C7 C2 C1 N1 -161.31(19) . . . . ?
C5 C4 C3 O1 179.39(18) . . . . ?
C5 C4 C3 C2 -2.2(3) . . . . ?
C5 C4 C9 C10 -101.4(2) . . . . ?
C5 C4 C9 C11 17.1(5) . . . . ?
C5 C4 C9 C11' 47.7(12) . . . . ?
C20 C15 C14 O2 -1.3(3) . . . . ?
C20 C15 C14 C13 177.42(19) . . . . ?
C20 C15 C16 C17 -177.39(19) . . . . ?
C12 O1 C3 C2 13.4(3) . . . . ?
C12 O1 C3 C4 -168.15(17) . . . . ?
C12 N1 C1 O2 71.6(2) . . . . ?
C12 N1 C1 C2 -51.3(2) . . . . ?
C12 C13 C18 C17 173.36(19) . . . . ?
C12 C13 C18 C19 -4.9(3) . . . . ?
C1 O2 C14 C15 -169.93(18) . . . . ?
C1 O2 C14 C13 11.4(3) . . . . ?
C1 N1 C12 O1 70.3(2) . . . . ?
C1 N1 C12 C13 -53.2(2) . . . . ?
C1 C2 C3 O1 3.1(3) . . . . ?
C1 C2 C3 C4 -175.31(18) . . . . ?
C1 C2 C7 C6 176.47(18) . . . . ?
C1 C2 C7 C8 -3.0(3) . . . . ?
C9 C4 C3 O1 1.4(3) . . . . ?
C9 C4 C3 C2 179.83(19) . . . . ?
C9 C4 C5 C6 178.6(2) . . . . ?
C19 C18 C17 C16 179.4(2) . . . . ?
C8 C7 C6 C5 179.4(2) . . . . ?

_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_5bOx
_database_code_depnum_ccdc_archive 'CCDC 2385872'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2025-06-19 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_audit_creation_date             2025-06-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7217)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H53 N O2'
_chemical_formula_sum            'C42 H53 N O2'
_chemical_formula_weight         603.85
_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                   9.5731(16)
_cell_length_b                   13.252(2)
_cell_length_c                   15.012(3)
_cell_angle_alpha                106.343(4)
_cell_angle_beta                 94.889(4)
_cell_angle_gamma                97.001(4)
_cell_volume                     1799.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2291
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0638 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8421.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.1237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4451
_reflns_number_total             8704
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      0.952
_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)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 O1(H1A), O2(H2)
2.b Ternary CH refined with riding coordinates:
 C1(H1)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C20(H20), C22(H22), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.5059(2) 0.40799(17) 0.65544(15) 0.0192(5) Uani 1 1 d . . . . .
H1 H 0.4231 0.3721 0.6069 0.023 Uiso 1 1 calc R U . . .
N1 N 0.56442(18) 0.32441(15) 0.68843(13) 0.0207(4) Uani 1 1 d . . . . .
O1 O 0.68170(15) 0.54067(13) 0.82640(11) 0.0284(4) Uani 1 1 d . . . . .
H1A H 0.7033 0.4814 0.7754 0.034 Uiso 1 1 d R U . . .
C2 C 0.4499(2) 0.48204(17) 0.73754(15) 0.0174(5) Uani 1 1 d . . . . .
O2 O 0.77486(16) 0.25552(13) 0.76414(11) 0.0301(4) Uani 1 1 d . . . . .
H2 H 0.7215 0.3061 0.7427 0.036 Uiso 1 1 d R U . . .
C3 C 0.5377(2) 0.54450(18) 0.81783(15) 0.0191(5) Uani 1 1 d . . . . .
C4 C 0.4842(2) 0.61386(17) 0.89239(15) 0.0180(5) Uani 1 1 d . . . . .
C5 C 0.3376(2) 0.61139(18) 0.88311(15) 0.0197(5) Uani 1 1 d . . . . .
H5 H 0.2982 0.6567 0.9324 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2449(2) 0.54632(18) 0.80571(15) 0.0178(5) Uani 1 1 d . . . . .
C7 C 0.3044(2) 0.48379(17) 0.73311(15) 0.0187(5) Uani 1 1 d . . . . .
H7 H 0.2443 0.4408 0.6786 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5816(2) 0.68754(18) 0.97845(15) 0.0210(5) Uani 1 1 d . . . . .
C9 C 0.4971(2) 0.7549(2) 1.04871(17) 0.0321(6) Uani 1 1 d . . . . .
H9A H 0.4455 0.7983 1.0185 0.048 Uiso 1 1 calc R U . . .
H9B H 0.5623 0.8014 1.1024 0.048 Uiso 1 1 calc R U . . .
H9C H 0.4294 0.7079 1.0701 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6871(2) 0.76548(19) 0.94876(17) 0.0274(6) Uani 1 1 d . . . . .
H10A H 0.7460 0.7254 0.9056 0.041 Uiso 1 1 calc R U . . .
H10B H 0.7477 0.8130 1.0042 0.041 Uiso 1 1 calc R U . . .
H10C H 0.6347 0.8077 0.9175 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6626(3) 0.6235(2) 1.03060(17) 0.0312(6) Uani 1 1 d . . . . .
H11A H 0.5947 0.5760 1.0514 0.047 Uiso 1 1 calc R U . . .
H11B H 0.7238 0.6725 1.0851 0.047 Uiso 1 1 calc R U . . .
H11C H 0.7208 0.5812 0.9886 0.047 Uiso 1 1 calc R U . . .
C12 C 0.0829(2) 0.54371(18) 0.80404(15) 0.0207(5) Uani 1 1 d . . . . .
C13 C 0.0013(2) 0.4606(2) 0.71708(17) 0.0323(6) Uani 1 1 d . . . . .
H13A H 0.0264 0.3904 0.7147 0.048 Uiso 1 1 calc R U . . .
H13B H 0.0260 0.4790 0.6610 0.048 Uiso 1 1 calc R U . . .
H13C H -0.1009 0.4589 0.7198 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0365(2) 0.5148(2) 0.89029(17) 0.0297(6) Uani 1 1 d . . . . .
H14A H -0.0660 0.5140 0.8901 0.045 Uiso 1 1 calc R U . . .
H14B H 0.0865 0.5677 0.9472 0.045 Uiso 1 1 calc R U . . .
H14C H 0.0595 0.4443 0.8887 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0443(2) 0.6526(2) 0.80447(18) 0.0309(6) Uani 1 1 d . . . . .
H15A H 0.0723 0.6697 0.7485 0.046 Uiso 1 1 calc R U . . .
H15B H 0.0942 0.7069 0.8605 0.046 Uiso 1 1 calc R U . . .
H15C H -0.0583 0.6508 0.8047 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4949(2) 0.22936(18) 0.66638(15) 0.0203(5) Uani 1 1 d . . . . .
C17 C 0.5475(2) 0.14871(18) 0.70592(15) 0.0204(5) Uani 1 1 d . . . . .
C18 C 0.6852(2) 0.16506(18) 0.75435(16) 0.0223(5) Uani 1 1 d . . . . .
C19 C 0.7296(2) 0.08752(18) 0.79373(15) 0.0213(5) Uani 1 1 d . . . . .
C20 C 0.6308(2) -0.00014(18) 0.78805(16) 0.0232(5) Uani 1 1 d . . . . .
H20 H 0.6590 -0.0513 0.8164 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4906(2) -0.01826(18) 0.74273(16) 0.0214(5) Uani 1 1 d . . . . .
C22 C 0.4541(2) 0.05614(18) 0.70054(15) 0.0213(5) Uani 1 1 d . . . . .
H22 H 0.3623 0.0445 0.6665 0.026 Uiso 1 1 calc R U . . .
C23 C 0.8806(2) 0.10270(19) 0.84546(16) 0.0259(5) Uani 1 1 d . . . . .
C24 C 0.8983(3) 0.1984(2) 0.93399(17) 0.0383(7) Uani 1 1 d . . . . .
H24A H 0.8842 0.2625 0.9164 0.057 Uiso 1 1 calc R U . . .
H24B H 0.9940 0.2083 0.9672 0.057 Uiso 1 1 calc R U . . .
H24C H 0.8281 0.1853 0.9749 0.057 Uiso 1 1 calc R U . . .
C25 C 0.9936(2) 0.1225(2) 0.78269(18) 0.0333(6) Uani 1 1 d . . . . .
H25A H 0.9798 0.0633 0.7248 0.050 Uiso 1 1 calc R U . . .
H25B H 1.0883 0.1280 0.8158 0.050 Uiso 1 1 calc R U . . .
H25C H 0.9846 0.1889 0.7676 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9088(3) 0.0044(2) 0.8746(2) 0.0427(7) Uani 1 1 d . . . . .
H26A H 0.8426 -0.0080 0.9181 0.064 Uiso 1 1 calc R U . . .
H26B H 1.0064 0.0161 0.9053 0.064 Uiso 1 1 calc R U . . .
H26C H 0.8955 -0.0578 0.8190 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3854(2) -0.11258(19) 0.74661(17) 0.0266(6) Uani 1 1 d . . . . .
C28 C 0.4481(3) -0.21666(19) 0.71493(18) 0.0324(6) Uani 1 1 d . . . . .
H28A H 0.4689 -0.2285 0.6503 0.049 Uiso 1 1 calc R U . . .
H28B H 0.3795 -0.2762 0.7185 0.049 Uiso 1 1 calc R U . . .
H28C H 0.5357 -0.2115 0.7558 0.049 Uiso 1 1 calc R U . . .
C29 C 0.2455(2) -0.1258(2) 0.68334(19) 0.0380(7) Uani 1 1 d . . . . .
H29A H 0.2002 -0.0622 0.7045 0.057 Uiso 1 1 calc R U . . .
H29B H 0.1821 -0.1882 0.6865 0.057 Uiso 1 1 calc R U . . .
H29C H 0.2648 -0.1354 0.6186 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3533(3) -0.0934(2) 0.84815(19) 0.0370(7) Uani 1 1 d . . . . .
H30A H 0.4417 -0.0849 0.8893 0.056 Uiso 1 1 calc R U . . .
H30B H 0.2880 -0.1542 0.8526 0.056 Uiso 1 1 calc R U . . .
H30C H 0.3096 -0.0287 0.8672 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6159(2) 0.46077(19) 0.60850(15) 0.0207(5) Uani 1 1 d . . . . .
C32 C 0.6402(3) 0.5698(2) 0.62479(18) 0.0323(6) Uani 1 1 d . . . . .
H32 H 0.5887 0.6135 0.6674 0.039 Uiso 1 1 calc R U . . .
C33 C 0.7390(3) 0.6163(2) 0.57970(19) 0.0381(7) Uani 1 1 d . . . . .
H33 H 0.7559 0.6915 0.5927 0.046 Uiso 1 1 calc R U . . .
C34 C 0.8120(2) 0.5540(2) 0.51647(17) 0.0343(6) Uani 1 1 d . . . . .
H34 H 0.8802 0.5859 0.4862 0.041 Uiso 1 1 calc R U . . .
C35 C 0.7861(2) 0.4450(2) 0.49715(17) 0.0355(7) Uani 1 1 d . . . . .
H35 H 0.8346 0.4016 0.4522 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6892(2) 0.3984(2) 0.54326(16) 0.0296(6) Uani 1 1 d . . . . .
H36 H 0.6729 0.3232 0.5301 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3584(2) 0.19254(18) 0.59999(16) 0.0228(5) Uani 1 1 d . . . . .
C38 C 0.3626(3) 0.1341(2) 0.50737(17) 0.0315(6) Uani 1 1 d . . . . .
H38 H 0.4511 0.1199 0.4865 0.038 Uiso 1 1 calc R U . . .
C39 C 0.2387(3) 0.0965(2) 0.44558(18) 0.0366(6) Uani 1 1 d . . . . .
H39 H 0.2421 0.0564 0.3827 0.044 Uiso 1 1 calc R U . . .
C40 C 0.1104(3) 0.1177(2) 0.47605(19) 0.0381(7) Uani 1 1 d . . . . .
H40 H 0.0255 0.0926 0.4336 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1041(3) 0.1747(2) 0.56703(18) 0.0331(6) Uani 1 1 d . . . . .
H41 H 0.0152 0.1885 0.5875 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2278(2) 0.21232(19) 0.62919(17) 0.0278(6) Uani 1 1 d . . . . .
H42 H 0.2232 0.2518 0.6921 0.033 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
C1 H1 1.0000 . ?
C1 N1 1.483(3) . ?
C1 C2 1.527(3) . ?
C1 C31 1.522(3) . ?
N1 C16 1.289(3) . ?
O1 H1A 0.9876 . ?
O1 C3 1.382(2) . ?
C2 C3 1.393(3) . ?
C2 C7 1.392(3) . ?
O2 H2 0.9947 . ?
O2 C18 1.350(3) . ?
C3 C4 1.412(3) . ?
C4 C5 1.394(3) . ?
C4 C8 1.535(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 C7 1.382(3) . ?
C6 C12 1.545(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.535(3) . ?
C8 C10 1.538(3) . ?
C8 C11 1.538(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.528(3) . ?
C12 C14 1.535(3) . ?
C12 C15 1.531(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.478(3) . ?
C16 C37 1.513(3) . ?
C17 C18 1.412(3) . ?
C17 C22 1.405(3) . ?
C18 C19 1.411(3) . ?
C19 C20 1.384(3) . ?
C19 C23 1.544(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.412(3) . ?
C21 C22 1.376(3) . ?
C21 C27 1.524(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.537(3) . ?
C23 C25 1.540(3) . ?
C23 C26 1.532(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.539(3) . ?
C27 C29 1.536(3) . ?
C27 C30 1.538(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.382(3) . ?
C31 C36 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(3) . ?
C37 C42 1.390(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(3) . ?
C42 H42 0.9500 . ?

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
N1 C1 H1 107.5 . . ?
N1 C1 C2 108.15(17) . . ?
N1 C1 C31 109.90(16) . . ?
C2 C1 H1 107.5 . . ?
C31 C1 H1 107.5 . . ?
C31 C1 C2 115.97(18) . . ?
C16 N1 C1 120.54(18) . . ?
C3 O1 H1A 109.9 . . ?
C3 C2 C1 122.63(18) . . ?
C7 C2 C1 118.38(19) . . ?
C7 C2 C3 118.95(19) . . ?
C18 O2 H2 108.8 . . ?
O1 C3 C2 120.42(19) . . ?
O1 C3 C4 117.81(19) . . ?
C2 C3 C4 121.77(19) . . ?
C3 C4 C8 121.96(18) . . ?
C5 C4 C3 116.0(2) . . ?
C5 C4 C8 122.03(19) . . ?
C4 C5 H5 118.0 . . ?
C4 C5 C6 124.0(2) . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C12 120.46(19) . . ?
C7 C6 C5 117.23(19) . . ?
C7 C6 C12 122.28(19) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.9(2) . . ?
C6 C7 H7 119.1 . . ?
C4 C8 C9 111.54(17) . . ?
C4 C8 C10 110.01(18) . . ?
C4 C8 C11 111.27(19) . . ?
C9 C8 C10 106.99(19) . . ?
C9 C8 C11 106.92(19) . . ?
C11 C8 C10 109.97(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C6 111.77(18) . . ?
C13 C12 C14 107.89(19) . . ?
C13 C12 C15 108.20(19) . . ?
C14 C12 C6 109.08(17) . . ?
C15 C12 C6 109.88(18) . . ?
C15 C12 C14 109.99(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 120.4(2) . . ?
N1 C16 C37 123.7(2) . . ?
C17 C16 C37 115.92(19) . . ?
C18 C17 C16 122.0(2) . . ?
C22 C17 C16 118.82(19) . . ?
C22 C17 C18 119.0(2) . . ?
O2 C18 C17 120.2(2) . . ?
O2 C18 C19 119.58(19) . . ?
C19 C18 C17 120.2(2) . . ?
C18 C19 C23 121.2(2) . . ?
C20 C19 C18 117.5(2) . . ?
C20 C19 C23 121.2(2) . . ?
C19 C20 H20 117.9 . . ?
C19 C20 C21 124.1(2) . . ?
C21 C20 H20 117.9 . . ?
C20 C21 C27 120.4(2) . . ?
C22 C21 C20 116.5(2) . . ?
C22 C21 C27 122.9(2) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 C17 122.4(2) . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C19 109.12(18) . . ?
C24 C23 C25 109.2(2) . . ?
C25 C23 C19 111.01(19) . . ?
C26 C23 C19 111.8(2) . . ?
C26 C23 C24 108.4(2) . . ?
C26 C23 C25 107.1(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C28 110.61(19) . . ?
C21 C27 C29 112.10(19) . . ?
C21 C27 C30 108.1(2) . . ?
C29 C27 C28 107.7(2) . . ?
C29 C27 C30 108.6(2) . . ?
C30 C27 C28 109.6(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C1 121.8(2) . . ?
C32 C31 C36 118.2(2) . . ?
C36 C31 C1 119.9(2) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 120.9(2) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(2) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C16 119.2(2) . . ?
C42 C37 C16 122.0(2) . . ?
C42 C37 C38 118.8(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(2) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(2) . . ?
C41 C42 H42 119.8 . . ?

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
C1 N1 C16 C17 -174.74(18) . . . . ?
C1 N1 C16 C37 5.6(3) . . . . ?
C1 C2 C3 O1 -0.6(3) . . . . ?
C1 C2 C3 C4 178.9(2) . . . . ?
C1 C2 C7 C6 178.1(2) . . . . ?
C1 C31 C32 C33 -178.6(2) . . . . ?
C1 C31 C36 C35 177.6(2) . . . . ?
N1 C1 C2 C3 64.1(3) . . . . ?
N1 C1 C2 C7 -113.4(2) . . . . ?
N1 C1 C31 C32 -136.8(2) . . . . ?
N1 C1 C31 C36 46.8(3) . . . . ?
N1 C16 C17 C18 -11.8(3) . . . . ?
N1 C16 C17 C22 163.8(2) . . . . ?
N1 C16 C37 C38 99.8(3) . . . . ?
N1 C16 C37 C42 -82.2(3) . . . . ?
O1 C3 C4 C5 -176.86(19) . . . . ?
O1 C3 C4 C8 3.2(3) . . . . ?
C2 C1 N1 C16 104.2(2) . . . . ?
C2 C1 C31 C32 -13.8(3) . . . . ?
C2 C1 C31 C36 169.8(2) . . . . ?
C2 C3 C4 C5 3.6(3) . . . . ?
C2 C3 C4 C8 -176.4(2) . . . . ?
O2 C18 C19 C20 175.2(2) . . . . ?
O2 C18 C19 C23 -1.8(3) . . . . ?
C3 C2 C7 C6 0.5(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C8 C9 179.7(2) . . . . ?
C3 C4 C8 C10 61.2(3) . . . . ?
C3 C4 C8 C11 -61.0(3) . . . . ?
C4 C5 C6 C7 -2.3(3) . . . . ?
C4 C5 C6 C12 176.2(2) . . . . ?
C5 C4 C8 C9 -0.3(3) . . . . ?
C5 C4 C8 C10 -118.8(2) . . . . ?
C5 C4 C8 C11 119.0(2) . . . . ?
C5 C6 C7 C2 2.3(3) . . . . ?
C5 C6 C12 C13 -175.1(2) . . . . ?
C5 C6 C12 C14 -55.8(3) . . . . ?
C5 C6 C12 C15 64.8(3) . . . . ?
C7 C2 C3 O1 176.82(19) . . . . ?
C7 C2 C3 C4 -3.6(3) . . . . ?
C7 C6 C12 C13 3.4(3) . . . . ?
C7 C6 C12 C14 122.6(2) . . . . ?
C7 C6 C12 C15 -116.7(2) . . . . ?
C8 C4 C5 C6 179.4(2) . . . . ?
C12 C6 C7 C2 -176.2(2) . . . . ?
C16 C17 C18 O2 -1.4(3) . . . . ?
C16 C17 C18 C19 177.9(2) . . . . ?
C16 C17 C22 C21 -174.2(2) . . . . ?
C16 C37 C38 C39 178.1(2) . . . . ?
C16 C37 C42 C41 -178.1(2) . . . . ?
C17 C16 C37 C38 -79.9(3) . . . . ?
C17 C16 C37 C42 98.1(3) . . . . ?
C17 C18 C19 C20 -4.0(3) . . . . ?
C17 C18 C19 C23 178.9(2) . . . . ?
C18 C17 C22 C21 1.6(3) . . . . ?
C18 C19 C20 C21 2.2(3) . . . . ?
C18 C19 C23 C24 65.0(3) . . . . ?
C18 C19 C23 C25 -55.4(3) . . . . ?
C18 C19 C23 C26 -175.0(2) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C19 C20 C21 C27 -175.1(2) . . . . ?
C20 C19 C23 C24 -111.9(2) . . . . ?
C20 C19 C23 C25 127.6(2) . . . . ?
C20 C19 C23 C26 8.0(3) . . . . ?
C20 C21 C22 C17 -3.4(3) . . . . ?
C20 C21 C27 C28 -52.8(3) . . . . ?
C20 C21 C27 C29 -173.1(2) . . . . ?
C20 C21 C27 C30 67.3(3) . . . . ?
C22 C17 C18 O2 -177.0(2) . . . . ?
C22 C17 C18 C19 2.2(3) . . . . ?
C22 C21 C27 C28 130.9(2) . . . . ?
C22 C21 C27 C29 10.6(3) . . . . ?
C22 C21 C27 C30 -109.0(2) . . . . ?
C23 C19 C20 C21 179.3(2) . . . . ?
C27 C21 C22 C17 173.1(2) . . . . ?
C31 C1 N1 C16 -128.3(2) . . . . ?
C31 C1 C2 C3 -59.8(3) . . . . ?
C31 C1 C2 C7 122.7(2) . . . . ?
C31 C32 C33 C34 1.4(4) . . . . ?
C32 C31 C36 C35 1.1(3) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 -1.7(4) . . . . ?
C34 C35 C36 C31 0.8(4) . . . . ?
C36 C31 C32 C33 -2.2(4) . . . . ?
C37 C16 C17 C18 167.9(2) . . . . ?
C37 C16 C17 C22 -16.4(3) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C38 C37 C42 C41 -0.2(4) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C39 C40 C41 C42 0.5(4) . . . . ?
C40 C41 C42 C37 -0.1(4) . . . . ?
C42 C37 C38 C39 0.1(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_4b
_database_code_depnum_ccdc_archive 'CCDC 2385873'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2025-06-19 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_vrf_PLAT420_4b                  
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1B      .     Please Check 
RESPONSE: One of the OH groups is disordered over two positions.
;
_audit_creation_date             2025-06-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7217)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H63 N O2'
_chemical_formula_sum            'C38 H63 N O2'
_chemical_formula_weight         565.89
_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                   10.6175(10)
_cell_length_b                   18.7821(17)
_cell_length_c                   18.3618(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.845(2)
_cell_angle_gamma                90
_cell_volume                     3642.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6118
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8554.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.928
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5697
_reflns_number_total             8792
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.017
_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)+(0.0526P)²+1.5656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14')=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15')=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C28')=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29')=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30')=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H7)=Sof(O1)=Sof(H1B)=1-FVAR(3)
 Sof(H3)=Sof(O1')=Sof(H1')=FVAR(3)
3.a Riding coordinates:
 N1(H1A), O2(H2), O1(H1B), O1'(H1')
3.b Ternary CH refined with riding coordinates:
 C1(H1), C16(H16)
3.c Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C20(H20), C22(H22)
3.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C38(H38A,
 H38B,H38C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30'(H30A,H30B,H30C), C13'(H13D,H13E,
 H13F), C14'(H14D,H14E,H14F), C15'(H15D,H15E,H15F), C28'(H28D,H28E,H28F),
 C29'(H29D,H29E,H29F), C30(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.27187(15) 0.61559(8) 0.44102(9) 0.0231(3) Uani 1 1 d . . . . .
H1 H 0.2775 0.6489 0.4837 0.028 Uiso 1 1 calc R U . . .
N1 N 0.39791(13) 0.58220(7) 0.43989(7) 0.0252(3) Uani 1 1 d . . . . .
H1A H 0.3891 0.5472 0.4067 0.030 Uiso 1 1 d R U . . .
C2 C 0.23075(15) 0.65953(8) 0.37287(8) 0.0230(3) Uani 1 1 d . . . . .
O2 O 0.50876(11) 0.58710(6) 0.57513(6) 0.0290(3) Uani 1 1 d . . . . .
H2 H 0.4723 0.5627 0.5316 0.035 Uiso 1 1 d R U . . .
C3 C 0.19542(16) 0.73039(9) 0.37770(9) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.2019 0.7526 0.4244 0.030 Uiso 0.369(3) 1 calc R U P A 2
C4 C 0.15044(15) 0.77014(8) 0.31588(9) 0.0239(3) Uani 1 1 d . . . . .
C5 C 0.14807(16) 0.73613(9) 0.24841(9) 0.0250(4) Uani 1 1 d . . . . .
H5 H 0.1186 0.7622 0.2057 0.030 Uiso 1 1 calc R U . . .
C6 C 0.18673(16) 0.66556(9) 0.23985(9) 0.0239(3) Uani 1 1 d . . . . .
C7 C 0.22596(15) 0.62803(9) 0.30353(9) 0.0235(3) Uani 1 1 d . . . . .
H7 H 0.2502 0.5796 0.2998 0.028 Uiso 0.631(3) 1 calc R U P A 1
C8 C 0.10249(17) 0.84685(9) 0.32333(9) 0.0290(4) Uani 1 1 d . . . . .
C9 C 0.2060(2) 0.89495(10) 0.36208(11) 0.0391(5) Uani 1 1 d . . . . .
H9A H 0.2291 0.8774 0.4119 0.059 Uiso 1 1 calc R U . . .
H9B H 0.1740 0.9438 0.3642 0.059 Uiso 1 1 calc R U . . .
H9C H 0.2807 0.8943 0.3348 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0131(2) 0.84566(11) 0.36757(11) 0.0415(5) Uani 1 1 d . . . . .
H10A H -0.0796 0.8159 0.3423 0.062 Uiso 1 1 calc R U . . .
H10B H -0.0451 0.8942 0.3721 0.062 Uiso 1 1 calc R U . . .
H10C H 0.0117 0.8261 0.4164 0.062 Uiso 1 1 calc R U . . .
C11 C 0.06165(19) 0.88044(10) 0.24871(10) 0.0369(4) Uani 1 1 d . . . . .
H11A H 0.1338 0.8814 0.2194 0.055 Uiso 1 1 calc R U . . .
H11B H 0.0321 0.9292 0.2557 0.055 Uiso 1 1 calc R U . . .
H11C H -0.0071 0.8523 0.2233 0.055 Uiso 1 1 calc R U . . .
C12 C 0.18669(18) 0.63184(10) 0.16345(9) 0.0315(4) Uani 1 1 d . . . . .
C16 C 0.49818(15) 0.63292(9) 0.42433(9) 0.0243(4) Uani 1 1 d . . . . .
H16 H 0.4650 0.6629 0.3816 0.029 Uiso 1 1 calc R U . . .
C17 C 0.53056(15) 0.68194(8) 0.48958(8) 0.0215(3) Uani 1 1 d . . . . .
C18 C 0.53981(15) 0.65639(8) 0.56179(8) 0.0212(3) Uani 1 1 d . . . . .
C19 C 0.58127(15) 0.70128(8) 0.62088(8) 0.0214(3) Uani 1 1 d . . . . .
C20 C 0.61274(15) 0.77103(9) 0.60416(9) 0.0229(3) Uani 1 1 d . . . . .
H20 H 0.6424 0.8016 0.6434 0.028 Uiso 1 1 calc R U . . .
C21 C 0.60323(15) 0.79877(9) 0.53307(9) 0.0226(3) Uani 1 1 d . . . . .
C22 C 0.56090(15) 0.75265(9) 0.47663(8) 0.0227(3) Uani 1 1 d . . . . .
H22 H 0.5524 0.7699 0.4277 0.027 Uiso 1 1 calc R U . . .
C23 C 0.59050(17) 0.67459(9) 0.70055(9) 0.0265(4) Uani 1 1 d . . . . .
C24 C 0.45821(18) 0.65401(11) 0.72061(10) 0.0377(5) Uani 1 1 d . . . . .
H24A H 0.4039 0.6963 0.7182 0.057 Uiso 1 1 calc R U . . .
H24B H 0.4652 0.6345 0.7703 0.057 Uiso 1 1 calc R U . . .
H24C H 0.4212 0.6181 0.6860 0.057 Uiso 1 1 calc R U . . .
C25 C 0.67954(18) 0.60983(10) 0.71054(10) 0.0322(4) Uani 1 1 d . . . . .
H25A H 0.6456 0.5710 0.6788 0.048 Uiso 1 1 calc R U . . .
H25B H 0.6861 0.5942 0.7617 0.048 Uiso 1 1 calc R U . . .
H25C H 0.7636 0.6231 0.6975 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6440(2) 0.73183(10) 0.75488(10) 0.0415(5) Uani 1 1 d . . . . .
H26A H 0.7282 0.7462 0.7429 0.062 Uiso 1 1 calc R U . . .
H26B H 0.6503 0.7125 0.8047 0.062 Uiso 1 1 calc R U . . .
H26C H 0.5876 0.7733 0.7517 0.062 Uiso 1 1 calc R U . . .
C27 C 0.64229(17) 0.87573(9) 0.51783(10) 0.0297(4) Uani 1 1 d . . . . .
C31 C 0.17271(17) 0.55872(9) 0.45456(10) 0.0295(4) Uani 1 1 d . . . . .
H31A H 0.1641 0.5254 0.4125 0.035 Uiso 1 1 calc R U . . .
H31B H 0.2033 0.5311 0.4988 0.035 Uiso 1 1 calc R U . . .
C32 C 0.04247(16) 0.58971(9) 0.46489(9) 0.0284(4) Uani 1 1 d . . . . .
H32A H 0.0188 0.6238 0.4247 0.034 Uiso 1 1 calc R U . . .
H32B H -0.0204 0.5506 0.4605 0.034 Uiso 1 1 calc R U . . .
C33 C 0.03425(18) 0.62745(11) 0.53752(10) 0.0384(5) Uani 1 1 d . . . . .
H33A H 0.0525 0.5928 0.5778 0.046 Uiso 1 1 calc R U . . .
H33B H 0.0999 0.6650 0.5434 0.046 Uiso 1 1 calc R U . . .
C34 C -0.09456(19) 0.66101(12) 0.54383(12) 0.0452(5) Uani 1 1 d . . . . .
H34A H -0.1142 0.6947 0.5035 0.068 Uiso 1 1 calc R U . . .
H34B H -0.0931 0.6863 0.5906 0.068 Uiso 1 1 calc R U . . .
H34C H -0.1594 0.6237 0.5414 0.068 Uiso 1 1 calc R U . . .
C35 C 0.61620(17) 0.59379(9) 0.40400(9) 0.0292(4) Uani 1 1 d . . . . .
H35A H 0.6866 0.6284 0.4044 0.035 Uiso 1 1 calc R U . . .
H35B H 0.6406 0.5576 0.4420 0.035 Uiso 1 1 calc R U . . .
C36 C 0.59988(18) 0.55714(10) 0.32955(10) 0.0324(4) Uani 1 1 d . . . . .
H36A H 0.5649 0.5918 0.2922 0.039 Uiso 1 1 calc R U . . .
H36B H 0.5380 0.5179 0.3311 0.039 Uiso 1 1 calc R U . . .
C37 C 0.7238(2) 0.52709(10) 0.30675(11) 0.0392(5) Uani 1 1 d . . . . .
H37A H 0.7642 0.4976 0.3473 0.047 Uiso 1 1 calc R U . . .
H37B H 0.7041 0.4955 0.2639 0.047 Uiso 1 1 calc R U . . .
C38 C 0.8184(2) 0.58338(12) 0.28726(11) 0.0429(5) Uani 1 1 d . . . . .
H38A H 0.7818 0.6109 0.2449 0.064 Uiso 1 1 calc R U . . .
H38B H 0.8963 0.5601 0.2753 0.064 Uiso 1 1 calc R U . . .
H38C H 0.8380 0.6154 0.3290 0.064 Uiso 1 1 calc R U . . .
O1 O 0.2069(2) 0.76507(10) 0.44567(10) 0.0342(6) Uani 0.631(3) 1 d . . P A 1
H1B H 0.2775 0.7500 0.4780 0.041 Uiso 0.631(3) 1 d R U P . .
C13 C 0.3270(3) 0.6057(2) 0.15332(19) 0.0454(10) Uani 0.589(3) 1 d . . P B 1
H13A H 0.3556 0.5725 0.1927 0.068 Uiso 0.589(3) 1 calc R U P B 1
H13B H 0.3839 0.6469 0.1551 0.068 Uiso 0.589(3) 1 calc R U P B 1
H13C H 0.3274 0.5818 0.1059 0.068 Uiso 0.589(3) 1 calc R U P B 1
C14 C 0.1480(4) 0.68059(19) 0.10217(17) 0.0481(11) Uani 0.589(3) 1 d . . P B 1
H14A H 0.1523 0.6556 0.0556 0.072 Uiso 0.589(3) 1 calc R U P B 1
H14B H 0.2049 0.7218 0.1045 0.072 Uiso 0.589(3) 1 calc R U P B 1
H14C H 0.0610 0.6968 0.1057 0.072 Uiso 0.589(3) 1 calc R U P B 1
C15 C 0.1013(4) 0.56382(18) 0.15611(18) 0.0392(9) Uani 0.589(3) 1 d . . P B 1
H15A H 0.1040 0.5431 0.1073 0.059 Uiso 0.589(3) 1 calc R U P B 1
H15B H 0.0139 0.5768 0.1630 0.059 Uiso 0.589(3) 1 calc R U P B 1
H15C H 0.1325 0.5290 0.1934 0.059 Uiso 0.589(3) 1 calc R U P B 1
C28 C 0.5760(5) 0.92834(19) 0.5689(2) 0.0375(10) Uani 0.519(3) 1 d . . P C 1
H28A H 0.5946 0.9136 0.6200 0.056 Uiso 0.519(3) 1 calc R U P C 1
H28B H 0.4842 0.9275 0.5555 0.056 Uiso 0.519(3) 1 calc R U P C 1
H28C H 0.6078 0.9767 0.5628 0.056 Uiso 0.519(3) 1 calc R U P C 1
C29 C 0.6264(4) 0.89890(19) 0.44276(19) 0.0360(10) Uani 0.519(3) 1 d . . P C 1
H29A H 0.5372 0.8947 0.4236 0.054 Uiso 0.519(3) 1 calc R U P C 1
H29B H 0.6781 0.8691 0.4136 0.054 Uiso 0.519(3) 1 calc R U P C 1
H29C H 0.6532 0.9487 0.4399 0.054 Uiso 0.519(3) 1 calc R U P C 1
C30' C 0.7920(4) 0.8837(2) 0.5482(2) 0.0372(10) Uani 0.519(3) 1 d . . P C 1
H30A H 0.8195 0.9328 0.5410 0.056 Uiso 0.519(3) 1 calc R U P C 1
H30B H 0.8425 0.8511 0.5214 0.056 Uiso 0.519(3) 1 calc R U P C 1
H30C H 0.8035 0.8721 0.6005 0.056 Uiso 0.519(3) 1 calc R U P C 1
O1' O 0.2562(3) 0.55553(16) 0.30326(17) 0.0314(10) Uani 0.369(3) 1 d . . P A 2
H1' H 0.2893 0.5463 0.2584 0.038 Uiso 0.369(3) 1 d R U P A 2
C13' C 0.2730(5) 0.6787(3) 0.1193(2) 0.0396(13) Uani 0.411(3) 1 d . . P B 2
H13D H 0.3591 0.6794 0.1442 0.059 Uiso 0.411(3) 1 calc R U P B 2
H13E H 0.2396 0.7274 0.1157 0.059 Uiso 0.411(3) 1 calc R U P B 2
H13F H 0.2746 0.6589 0.0700 0.059 Uiso 0.411(3) 1 calc R U P B 2
C14' C 0.0469(5) 0.6402(3) 0.1235(3) 0.0451(14) Uani 0.411(3) 1 d . . P B 2
H14D H 0.0435 0.6203 0.0740 0.068 Uiso 0.411(3) 1 calc R U P B 2
H14E H 0.0242 0.6908 0.1205 0.068 Uiso 0.411(3) 1 calc R U P B 2
H14F H -0.0129 0.6147 0.1514 0.068 Uiso 0.411(3) 1 calc R U P B 2
C15' C 0.2231(6) 0.5580(3) 0.1640(2) 0.0436(14) Uani 0.411(3) 1 d . . P B 2
H15D H 0.2128 0.5394 0.1139 0.065 Uiso 0.411(3) 1 calc R U P B 2
H15E H 0.1693 0.5309 0.1943 0.065 Uiso 0.411(3) 1 calc R U P B 2
H15F H 0.3118 0.5535 0.1841 0.065 Uiso 0.411(3) 1 calc R U P B 2
C28' C 0.6653(4) 0.92042(19) 0.5802(2) 0.0278(9) Uani 0.481(3) 1 d . . P C 2
H28D H 0.6863 0.9685 0.5645 0.042 Uiso 0.481(3) 1 calc R U P C 2
H28E H 0.7361 0.9013 0.6127 0.042 Uiso 0.481(3) 1 calc R U P C 2
H28F H 0.5893 0.9223 0.6063 0.042 Uiso 0.481(3) 1 calc R U P C 2
C29' C 0.5264(4) 0.90916(19) 0.4625(2) 0.0296(9) Uani 0.481(3) 1 d . . P C 2
H29D H 0.4491 0.9107 0.4875 0.044 Uiso 0.481(3) 1 calc R U P C 2
H29E H 0.5122 0.8793 0.4187 0.044 Uiso 0.481(3) 1 calc R U P C 2
H29F H 0.5487 0.9575 0.4484 0.044 Uiso 0.481(3) 1 calc R U P C 2
C30 C 0.7538(4) 0.8719(2) 0.4703(2) 0.0352(10) Uani 0.481(3) 1 d . . P C 2
H30D H 0.7755 0.9200 0.4552 0.053 Uiso 0.481(3) 1 calc R U P C 2
H30E H 0.7294 0.8429 0.4268 0.053 Uiso 0.481(3) 1 calc R U P C 2
H30F H 0.8272 0.8503 0.4986 0.053 Uiso 0.481(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 N1 1.480(2) . ?
C1 C2 1.525(2) . ?
C1 C31 1.538(2) . ?
N1 H1A 0.8943 . ?
N1 C16 1.478(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.400(2) . ?
O2 H2 0.9670 . ?
O2 C18 1.3708(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(2) . ?
C3 O1 1.402(2) . ?
C4 C5 1.392(2) . ?
C4 C8 1.539(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(2) . ?
C6 C7 1.392(2) . ?
C6 C12 1.539(2) . ?
C7 H7 0.9500 . ?
C7 O1' 1.399(3) . ?
C8 C9 1.540(3) . ?
C8 C10 1.540(3) . ?
C8 C11 1.531(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.597(4) . ?
C12 C14 1.476(4) . ?
C12 C15 1.564(4) . ?
C12 C13' 1.557(5) . ?
C12 C14' 1.595(5) . ?
C12 C15' 1.439(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.522(2) . ?
C16 C35 1.531(2) . ?
C17 C18 1.404(2) . ?
C17 C22 1.393(2) . ?
C18 C19 1.409(2) . ?
C19 C20 1.394(2) . ?
C19 C23 1.540(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(2) . ?
C21 C22 1.390(2) . ?
C21 C27 1.537(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.537(2) . ?
C23 C25 1.540(2) . ?
C23 C26 1.536(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.577(4) . ?
C27 C29 1.439(4) . ?
C27 C30' 1.637(4) . ?
C27 C28' 1.420(4) . ?
C27 C29' 1.638(4) . ?
C27 C30 1.542(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.530(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.521(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.521(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.525(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.526(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O1 H1B 0.9512 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30' H30A 0.9800 . ?
C30' H30B 0.9800 . ?
C30' H30C 0.9800 . ?
O1' H1' 0.9447 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 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
N1 C1 H1 107.1 . . ?
N1 C1 C2 113.66(13) . . ?
N1 C1 C31 110.05(13) . . ?
C2 C1 H1 107.1 . . ?
C2 C1 C31 111.40(13) . . ?
C31 C1 H1 107.1 . . ?
C1 N1 H1A 106.8 . . ?
C16 N1 C1 113.56(12) . . ?
C16 N1 H1A 111.7 . . ?
C3 C2 C1 121.53(14) . . ?
C3 C2 C7 118.57(14) . . ?
C7 C2 C1 119.89(14) . . ?
C18 O2 H2 112.7 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.09(15) . . ?
C2 C3 O1 120.18(15) . . ?
C4 C3 H3 119.0 . . ?
C4 C3 O1 117.71(15) . . ?
C3 C4 C8 121.03(14) . . ?
C5 C4 C3 116.75(15) . . ?
C5 C4 C8 122.19(14) . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.72(15) . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C12 121.24(14) . . ?
C7 C6 C5 116.80(14) . . ?
C7 C6 C12 121.96(15) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 C2 121.99(15) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 O1' 122.61(19) . . ?
O1' C7 C2 115.30(18) . . ?
C4 C8 C9 111.32(15) . . ?
C4 C8 C10 108.79(14) . . ?
C9 C8 C10 109.54(16) . . ?
C11 C8 C4 111.87(14) . . ?
C11 C8 C9 107.20(15) . . ?
C11 C8 C10 108.05(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C13 108.60(17) . . ?
C6 C12 C15 111.16(17) . . ?
C6 C12 C13' 107.3(2) . . ?
C6 C12 C14' 107.0(2) . . ?
C14 C12 C6 114.44(19) . . ?
C14 C12 C13 107.0(2) . . ?
C14 C12 C15 109.1(2) . . ?
C15 C12 C13 106.2(2) . . ?
C13' C12 C14' 105.9(3) . . ?
C15' C12 C6 114.5(2) . . ?
C15' C12 C13' 112.1(3) . . ?
C15' C12 C14' 109.5(3) . . ?
N1 C16 H16 108.1 . . ?
N1 C16 C17 110.32(12) . . ?
N1 C16 C35 111.17(14) . . ?
C17 C16 H16 108.1 . . ?
C17 C16 C35 110.93(13) . . ?
C35 C16 H16 108.1 . . ?
C18 C17 C16 121.67(14) . . ?
C22 C17 C16 118.69(14) . . ?
C22 C17 C18 119.47(14) . . ?
O2 C18 C17 119.89(14) . . ?
O2 C18 C19 119.51(13) . . ?
C17 C18 C19 120.60(14) . . ?
C18 C19 C23 121.42(14) . . ?
C20 C19 C18 117.13(14) . . ?
C20 C19 C23 121.44(14) . . ?
C19 C20 H20 118.0 . . ?
C19 C20 C21 123.99(15) . . ?
C21 C20 H20 118.0 . . ?
C20 C21 C27 121.64(15) . . ?
C22 C21 C20 116.78(15) . . ?
C22 C21 C27 121.54(14) . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122.00(14) . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C19 109.76(14) . . ?
C24 C23 C25 109.74(14) . . ?
C25 C23 C19 110.44(13) . . ?
C26 C23 C19 111.88(14) . . ?
C26 C23 C24 107.87(15) . . ?
C26 C23 C25 107.07(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C28 109.63(18) . . ?
C21 C27 C30' 107.14(18) . . ?
C21 C27 C29' 105.89(18) . . ?
C21 C27 C30 107.21(19) . . ?
C28 C27 C30' 102.5(2) . . ?
C29 C27 C21 116.8(2) . . ?
C29 C27 C28 111.4(2) . . ?
C29 C27 C30' 108.3(2) . . ?
C28' C27 C21 115.88(19) . . ?
C28' C27 C29' 109.2(2) . . ?
C28' C27 C30 113.9(3) . . ?
C30 C27 C29' 103.8(2) . . ?
C1 C31 H31A 108.9 . . ?
C1 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C1 113.46(14) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 C31 114.80(15) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 113.10(16) . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C35 H35A 108.6 . . ?
C16 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C16 114.47(14) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C35 C36 C37 112.94(16) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C36 114.45(16) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C3 O1 H1B 114.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30' H30A 109.5 . . ?
C27 C30' H30B 109.5 . . ?
C27 C30' H30C 109.5 . . ?
H30A C30' H30B 109.5 . . ?
H30A C30' H30C 109.5 . . ?
H30B C30' H30C 109.5 . . ?
C7 O1' H1' 106.8 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30 H30D 109.5 . . ?
C27 C30 H30E 109.5 . . ?
C27 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 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
C1 N1 C16 C17 71.41(16) . . . . ?
C1 N1 C16 C35 -165.09(13) . . . . ?
C1 C2 C3 C4 -176.20(15) . . . . ?
C1 C2 C3 O1 5.3(3) . . . . ?
C1 C2 C7 C6 178.75(15) . . . . ?
C1 C2 C7 O1' 2.3(3) . . . . ?
C1 C31 C32 C33 -72.69(19) . . . . ?
N1 C1 C2 C3 -125.02(16) . . . . ?
N1 C1 C2 C7 56.1(2) . . . . ?
N1 C1 C31 C32 173.70(13) . . . . ?
N1 C16 C17 C18 41.0(2) . . . . ?
N1 C16 C17 C22 -143.89(14) . . . . ?
N1 C16 C35 C36 70.33(18) . . . . ?
C2 C1 N1 C16 52.07(18) . . . . ?
C2 C1 C31 C32 -59.29(18) . . . . ?
C2 C3 C4 C5 -2.8(2) . . . . ?
C2 C3 C4 C8 175.35(16) . . . . ?
O2 C18 C19 C20 179.42(14) . . . . ?
O2 C18 C19 C23 -1.0(2) . . . . ?
C3 C2 C7 C6 -0.1(2) . . . . ?
C3 C2 C7 O1' -176.6(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C3 C4 C8 C9 58.5(2) . . . . ?
C3 C4 C8 C10 -62.3(2) . . . . ?
C3 C4 C8 C11 178.39(16) . . . . ?
C4 C5 C6 C7 1.8(2) . . . . ?
C4 C5 C6 C12 -177.61(16) . . . . ?
C5 C4 C8 C9 -123.44(18) . . . . ?
C5 C4 C8 C10 115.76(18) . . . . ?
C5 C4 C8 C11 -3.5(2) . . . . ?
C5 C6 C7 C2 -2.0(2) . . . . ?
C5 C6 C7 O1' 174.2(2) . . . . ?
C5 C6 C12 C13 121.7(2) . . . . ?
C5 C6 C12 C14 2.2(3) . . . . ?
C5 C6 C12 C15 -121.9(2) . . . . ?
C5 C6 C12 C13' 57.7(3) . . . . ?
C5 C6 C12 C14' -55.5(3) . . . . ?
C5 C6 C12 C15' -177.1(3) . . . . ?
C7 C2 C3 C4 2.7(2) . . . . ?
C7 C2 C3 O1 -175.77(17) . . . . ?
C7 C6 C12 C13 -57.7(2) . . . . ?
C7 C6 C12 C14 -177.2(2) . . . . ?
C7 C6 C12 C15 58.7(3) . . . . ?
C7 C6 C12 C13' -121.7(3) . . . . ?
C7 C6 C12 C14' 125.1(3) . . . . ?
C7 C6 C12 C15' 3.5(3) . . . . ?
C8 C4 C5 C6 -177.65(16) . . . . ?
C12 C6 C7 C2 177.43(16) . . . . ?
C12 C6 C7 O1' -6.3(3) . . . . ?
C16 C17 C18 O2 -5.7(2) . . . . ?
C16 C17 C18 C19 174.10(14) . . . . ?
C16 C17 C22 C21 -173.68(14) . . . . ?
C16 C35 C36 C37 172.46(15) . . . . ?
C17 C16 C35 C36 -166.52(14) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C17 C18 C19 C23 179.23(14) . . . . ?
C18 C17 C22 C21 1.6(2) . . . . ?
C18 C19 C20 C21 1.2(2) . . . . ?
C18 C19 C23 C24 -63.08(19) . . . . ?
C18 C19 C23 C25 58.0(2) . . . . ?
C18 C19 C23 C26 177.21(15) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C19 C20 C21 C27 -178.56(15) . . . . ?
C20 C19 C23 C24 116.48(17) . . . . ?
C20 C19 C23 C25 -122.40(17) . . . . ?
C20 C19 C23 C26 -3.2(2) . . . . ?
C20 C21 C22 C17 -0.7(2) . . . . ?
C20 C21 C27 C28 -51.1(3) . . . . ?
C20 C21 C27 C29 -179.0(2) . . . . ?
C20 C21 C27 C30' 59.4(2) . . . . ?
C20 C21 C27 C28' -11.5(3) . . . . ?
C20 C21 C27 C29' -132.7(2) . . . . ?
C20 C21 C27 C30 117.0(2) . . . . ?
C22 C17 C18 O2 179.25(14) . . . . ?
C22 C17 C18 C19 -1.0(2) . . . . ?
C22 C21 C27 C28 131.1(2) . . . . ?
C22 C21 C27 C29 3.3(3) . . . . ?
C22 C21 C27 C30' -118.3(2) . . . . ?
C22 C21 C27 C28' 170.8(2) . . . . ?
C22 C21 C27 C29' 49.5(2) . . . . ?
C22 C21 C27 C30 -60.8(3) . . . . ?
C23 C19 C20 C21 -178.34(15) . . . . ?
C27 C21 C22 C17 177.13(15) . . . . ?
C31 C1 N1 C16 177.81(13) . . . . ?
C31 C1 C2 C3 109.96(18) . . . . ?
C31 C1 C2 C7 -68.90(19) . . . . ?
C31 C32 C33 C34 176.79(16) . . . . ?
C35 C16 C17 C18 -82.66(18) . . . . ?
C35 C16 C17 C22 92.47(18) . . . . ?
C35 C36 C37 C38 -70.4(2) . . . . ?
O1 C3 C4 C5 175.66(16) . . . . ?
O1 C3 C4 C8 -6.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
