# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_mo230510a
_database_code_depnum_ccdc_archive 'CCDC 2306808'
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H44 N3 O'
_chemical_formula_sum            'C30 H40 N2 O2'
_chemical_formula_weight         460.64
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2032(10)
_cell_length_b                   16.3569(13)
_cell_length_c                   14.4981(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.013(2)
_cell_angle_gamma                90
_cell_volume                     3126.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5930
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.735
_cell_measurement_theta_min      2.385
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0704 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.9012.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         1.878
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4336
_reflns_number_total             7800
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.041
_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)+(0.1162P)²+0.7635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2326
_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
2.a Ternary CH refined with riding coordinates:
 N3(H3), C4(H4), C5(H5), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C34(H34A,H34B), C35(H35A,H35B),
  C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C29(H29), C30(H30), C31(H31), C32(H32)
;
_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 0.32500(11) 0.42080(10) 0.56779(10) 0.0472(4) Uani 1 1 d . . . . .
N1 N 0.14719(14) 0.42839(11) 0.54905(12) 0.0428(4) Uani 1 1 d . . . . .
N2 N 0.15829(14) 0.54395(11) 0.86489(13) 0.0449(5) Uani 1 1 d . . . . .
N3 N -0.01325(17) 0.25566(15) 0.70849(15) 0.0639(6) Uani 1 1 d . . . . .
H3 H 0.0017 0.2000 0.6883 0.077 Uiso 1 1 calc R U . . .
C1 C 0.1482(2) 0.49807(15) 0.48561(17) 0.0537(6) Uani 1 1 d . . . . .
H1A H 0.0876 0.4970 0.4447 0.064 Uiso 1 1 calc R U . . .
H1B H 0.2067 0.4942 0.4481 0.064 Uiso 1 1 calc R U . . .
C2 C 0.1523(2) 0.57772(15) 0.53890(18) 0.0600(7) Uani 1 1 d . . . . .
H2A H 0.0890 0.5852 0.5688 0.072 Uiso 1 1 calc R U . . .
H2B H 0.1596 0.6227 0.4961 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2397(2) 0.57992(14) 0.61147(17) 0.0506(6) Uani 1 1 d . . . . .
H3A H 0.3038 0.5800 0.5817 0.061 Uiso 1 1 calc R U . . .
H3B H 0.2359 0.6293 0.6482 0.061 Uiso 1 1 calc R U . . .
C4 C 0.23313(16) 0.50523(13) 0.67308(14) 0.0390(5) Uani 1 1 d . . . . .
H4 H 0.1688 0.5084 0.7037 0.047 Uiso 1 1 calc R U . . .
C5 C 0.31883(16) 0.49869(13) 0.74891(14) 0.0371(5) Uani 1 1 d . . . . .
H5 H 0.3305 0.5533 0.7751 0.044 Uiso 1 1 calc R U . . .
C6 C 0.41595(16) 0.47128(13) 0.70635(15) 0.0388(5) Uani 1 1 d . . . . .
C7 C 0.51253(17) 0.48255(13) 0.75349(16) 0.0414(5) Uani 1 1 d . . . . .
C8 C 0.52372(18) 0.51701(14) 0.84265(17) 0.0486(6) Uani 1 1 d . . . . .
H8 H 0.4661 0.5332 0.8720 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6162(2) 0.52732(17) 0.88704(19) 0.0607(7) Uani 1 1 d . . . . .
H9 H 0.6211 0.5505 0.9457 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7046(2) 0.50289(19) 0.8440(2) 0.0663(8) Uani 1 1 d . . . . .
H10 H 0.7678 0.5099 0.8743 0.080 Uiso 1 1 calc R U . . .
C11 C 0.6974(2) 0.46927(17) 0.7586(2) 0.0605(7) Uani 1 1 d . . . . .
H11 H 0.7562 0.4534 0.7309 0.073 Uiso 1 1 calc R U . . .
C12 C 0.60254(17) 0.45784(15) 0.71089(17) 0.0469(5) Uani 1 1 d . . . . .
C13 C 0.59328(18) 0.42282(16) 0.62158(18) 0.0530(6) Uani 1 1 d . . . . .
H13 H 0.6514 0.4063 0.5932 0.064 Uiso 1 1 calc R U . . .
C14 C 0.50182(18) 0.41287(16) 0.57672(17) 0.0511(6) Uani 1 1 d . . . . .
H14 H 0.4976 0.3908 0.5175 0.061 Uiso 1 1 calc R U . . .
C15 C 0.41254(16) 0.43595(13) 0.61983(15) 0.0402(5) Uani 1 1 d . . . . .
C16 C 0.23093(15) 0.42875(13) 0.61577(14) 0.0390(5) Uani 1 1 d . . . . .
H16 H 0.2246 0.3816 0.6568 0.047 Uiso 1 1 calc R U . . .
C17 C 0.28564(16) 0.44251(13) 0.82623(14) 0.0386(5) Uani 1 1 d . . . . .
C18 C 0.32880(18) 0.36662(13) 0.84156(16) 0.0454(5) Uani 1 1 d . . . . .
H18 H 0.3825 0.3507 0.8066 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2947(2) 0.31322(15) 0.90750(17) 0.0539(6) Uani 1 1 d . . . . .
H19 H 0.3262 0.2628 0.9170 0.065 Uiso 1 1 calc R U . . .
C20 C 0.2143(2) 0.33501(17) 0.95867(18) 0.0594(7) Uani 1 1 d . . . . .
H20 H 0.1900 0.2991 1.0021 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1701(2) 0.41089(16) 0.94480(17) 0.0544(6) Uani 1 1 d . . . . .
H21 H 0.1159 0.4258 0.9797 0.065 Uiso 1 1 calc R U . . .
C22 C 0.20449(17) 0.46550(14) 0.88006(14) 0.0419(5) Uani 1 1 d . . . . .
C23 C 0.2016(2) 0.60857(17) 0.9228(2) 0.0672(8) Uani 1 1 d . . . . .
H23A H 0.2750 0.6059 0.9232 0.081 Uiso 1 1 calc R U . . .
H23B H 0.1815 0.6012 0.9857 0.081 Uiso 1 1 calc R U . . .
C24 C 0.1657(3) 0.69153(19) 0.8870(3) 0.0873(10) Uani 1 1 d . . . . .
H24A H 0.1919 0.7339 0.9285 0.105 Uiso 1 1 calc R U . . .
H24B H 0.1920 0.7012 0.8268 0.105 Uiso 1 1 calc R U . . .
C25 C 0.0511(3) 0.6961(2) 0.8796(3) 0.0879(10) Uani 1 1 d . . . . .
H25A H 0.0252 0.6961 0.9409 0.106 Uiso 1 1 calc R U . . .
H25B H 0.0302 0.7466 0.8492 0.106 Uiso 1 1 calc R U . . .
C26 C 0.0078(2) 0.62465(19) 0.8256(3) 0.0826(10) Uani 1 1 d . . . . .
H26A H 0.0250 0.6297 0.7616 0.099 Uiso 1 1 calc R U . . .
H26B H -0.0655 0.6253 0.8275 0.099 Uiso 1 1 calc R U . . .
C27 C 0.0479(2) 0.54443(18) 0.8639(2) 0.0679(8) Uani 1 1 d . . . . .
H27A H 0.0260 0.5368 0.9261 0.082 Uiso 1 1 calc R U . . .
H27B H 0.0211 0.4997 0.8260 0.082 Uiso 1 1 calc R U . . .
C28 C 0.12013(16) 0.35005(14) 0.51194(15) 0.0428(5) Uani 1 1 d . . . . .
C29 C 0.13193(19) 0.33107(18) 0.41999(18) 0.0590(7) Uani 1 1 d . . . . .
H29 H 0.1590 0.3698 0.3813 0.071 Uiso 1 1 calc R U . . .
C30 C 0.1039(2) 0.2553(2) 0.3852(2) 0.0701(8) Uani 1 1 d . . . . .
H30 H 0.1106 0.2440 0.3229 0.084 Uiso 1 1 calc R U . . .
C31 C 0.0667(2) 0.19758(19) 0.4410(2) 0.0693(8) Uani 1 1 d . . . . .
H31 H 0.0496 0.1462 0.4176 0.083 Uiso 1 1 calc R U . . .
C32 C 0.0542(2) 0.21524(17) 0.5322(2) 0.0662(8) Uani 1 1 d . . . . .
H32 H 0.0283 0.1753 0.5701 0.079 Uiso 1 1 calc R U . . .
C33 C 0.07912(19) 0.29080(16) 0.56913(17) 0.0549(6) Uani 1 1 d . . . . .
C34 C 0.0633(3) 0.3069(2) 0.6704(2) 0.0795(10) Uani 1 1 d . . . . .
H34A H 0.1271 0.2984 0.7054 0.095 Uiso 1 1 calc R U . . .
H34B H 0.0442 0.3637 0.6777 0.095 Uiso 1 1 calc R U . . .
C35 C -0.0118(4) 0.2522(3) 0.8071(3) 0.1264(18) Uani 1 1 d . . . . .
H35A H -0.0082 0.3067 0.8334 0.152 Uiso 1 1 calc R U . . .
H35B H 0.0459 0.2208 0.8315 0.152 Uiso 1 1 calc R U . . .
C36 C -0.1084(3) 0.2116(3) 0.8286(3) 0.1144(15) Uani 1 1 d . . . . .
H36A H -0.1346 0.2337 0.8847 0.137 Uiso 1 1 calc R U . . .
H36B H -0.0989 0.1531 0.8359 0.137 Uiso 1 1 calc R U . . .
C37 C -0.1809(3) 0.2309(3) 0.7437(3) 0.1190(15) Uani 1 1 d . . . . .
H37A H -0.2107 0.1810 0.7182 0.143 Uiso 1 1 calc R U . . .
H37B H -0.2349 0.2671 0.7608 0.143 Uiso 1 1 calc R U . . .
C38 C -0.1152(3) 0.2718(3) 0.6744(3) 0.0930(11) Uani 1 1 d . . . . .
H38A H -0.1278 0.2487 0.6133 0.112 Uiso 1 1 calc R U . . .
H38B H -0.1282 0.3301 0.6716 0.112 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 C15 1.369(3) . ?
O1 C16 1.461(2) . ?
N1 C1 1.465(3) . ?
N1 C16 1.430(3) . ?
N1 C28 1.428(3) . ?
N2 C22 1.433(3) . ?
N2 C23 1.449(3) . ?
N2 C27 1.456(3) . ?
N3 H3 0.9800 . ?
N3 C34 1.445(3) . ?
N3 C35 1.430(4) . ?
N3 C38 1.434(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.514(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.520(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.519(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.539(3) . ?
C4 C16 1.501(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.520(3) . ?
C5 C17 1.531(3) . ?
C6 C7 1.427(3) . ?
C6 C15 1.380(3) . ?
C7 C8 1.411(3) . ?
C7 C12 1.426(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.410(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.353(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.411(4) . ?
C12 C13 1.415(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.351(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.414(3) . ?
C16 H16 0.9800 . ?
C17 C18 1.379(3) . ?
C17 C22 1.409(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.520(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.512(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.502(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.509(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.386(3) . ?
C28 C33 1.402(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.353(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(4) . ?
C33 C34 1.517(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.485(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.551(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.517(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 O1 C16 115.83(16) . . ?
C16 N1 C1 112.90(17) . . ?
C28 N1 C1 118.16(18) . . ?
C28 N1 C16 115.32(18) . . ?
C22 N2 C23 114.4(2) . . ?
C22 N2 C27 115.09(19) . . ?
C23 N2 C27 111.5(2) . . ?
C34 N3 H3 105.6 . . ?
C35 N3 H3 105.6 . . ?
C35 N3 C34 115.6(3) . . ?
C35 N3 C38 108.4(3) . . ?
C38 N3 H3 105.6 . . ?
C38 N3 C34 115.1(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.5(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 C3 112.3(2) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 108.86(19) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C3 C4 H4 107.6 . . ?
C3 C4 C5 114.41(18) . . ?
C5 C4 H4 107.6 . . ?
C16 C4 C3 110.17(18) . . ?
C16 C4 H4 107.6 . . ?
C16 C4 C5 109.24(17) . . ?
C4 C5 H5 108.0 . . ?
C6 C5 C4 109.55(17) . . ?
C6 C5 H5 108.0 . . ?
C6 C5 C17 113.59(17) . . ?
C17 C5 C4 109.67(16) . . ?
C17 C5 H5 108.0 . . ?
C7 C6 C5 121.29(19) . . ?
C15 C6 C5 120.32(19) . . ?
C15 C6 C7 118.38(19) . . ?
C8 C7 C6 122.6(2) . . ?
C8 C7 C12 117.4(2) . . ?
C12 C7 C6 120.0(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(2) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 119.2(2) . . ?
C11 C12 C13 122.3(2) . . ?
C13 C12 C7 118.5(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
O1 C15 C6 124.27(19) . . ?
O1 C15 C14 114.03(19) . . ?
C6 C15 C14 121.7(2) . . ?
O1 C16 C4 110.21(16) . . ?
O1 C16 H16 108.7 . . ?
N1 C16 O1 108.91(16) . . ?
N1 C16 C4 111.69(18) . . ?
N1 C16 H16 108.7 . . ?
C4 C16 H16 108.7 . . ?
C18 C17 C5 121.77(19) . . ?
C18 C17 C22 118.1(2) . . ?
C22 C17 C5 120.02(19) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.1(2) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(2) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.7(2) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 N2 118.94(19) . . ?
C21 C22 N2 121.9(2) . . ?
C21 C22 C17 119.2(2) . . ?
N2 C23 H23A 109.6 . . ?
N2 C23 H23B 109.6 . . ?
N2 C23 C24 110.3(2) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.2(3) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C24 110.5(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C25 C26 C27 111.6(3) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
N2 C27 C26 109.9(2) . . ?
N2 C27 H27A 109.7 . . ?
N2 C27 H27B 109.7 . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 N1 121.7(2) . . ?
C29 C28 C33 118.7(2) . . ?
C33 C28 N1 119.6(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C34 122.0(2) . . ?
C32 C33 C28 118.8(2) . . ?
C32 C33 C34 119.2(2) . . ?
N3 C34 C33 113.8(2) . . ?
N3 C34 H34A 108.8 . . ?
N3 C34 H34B 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
N3 C35 H35A 110.7 . . ?
N3 C35 H35B 110.7 . . ?
N3 C35 C36 105.1(3) . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C35 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C35 C36 C37 104.1(3) . . ?
H36A C36 H36B 108.9 . . ?
C37 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 C36 105.3(3) . . ?
C38 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
N3 C38 C37 104.4(3) . . ?
N3 C38 H38A 110.9 . . ?
N3 C38 H38B 110.9 . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?

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 C1 C2 C3 53.3(3) . . . . ?
N1 C28 C29 C30 -179.0(2) . . . . ?
N1 C28 C33 C32 -179.5(2) . . . . ?
N1 C28 C33 C34 -0.6(4) . . . . ?
N2 C23 C24 C25 55.6(4) . . . . ?
N3 C35 C36 C37 -26.2(5) . . . . ?
C1 N1 C16 O1 -63.3(2) . . . . ?
C1 N1 C16 C4 58.7(2) . . . . ?
C1 N1 C28 C29 24.5(3) . . . . ?
C1 N1 C28 C33 -154.5(2) . . . . ?
C1 C2 C3 C4 -53.9(3) . . . . ?
C2 C3 C4 C5 178.8(2) . . . . ?
C2 C3 C4 C16 55.3(3) . . . . ?
C3 C4 C5 C6 -75.5(2) . . . . ?
C3 C4 C5 C17 159.23(19) . . . . ?
C3 C4 C16 O1 62.7(2) . . . . ?
C3 C4 C16 N1 -58.5(2) . . . . ?
C4 C5 C6 C7 161.62(18) . . . . ?
C4 C5 C6 C15 -17.2(3) . . . . ?
C4 C5 C17 C18 110.7(2) . . . . ?
C4 C5 C17 C22 -65.1(2) . . . . ?
C5 C4 C16 O1 -63.8(2) . . . . ?
C5 C4 C16 N1 175.02(16) . . . . ?
C5 C6 C7 C8 2.1(3) . . . . ?
C5 C6 C7 C12 -178.60(19) . . . . ?
C5 C6 C15 O1 -1.9(3) . . . . ?
C5 C6 C15 C14 177.4(2) . . . . ?
C5 C17 C18 C19 -175.8(2) . . . . ?
C5 C17 C22 N2 -3.8(3) . . . . ?
C5 C17 C22 C21 174.8(2) . . . . ?
C6 C5 C17 C18 -12.3(3) . . . . ?
C6 C5 C17 C22 171.93(19) . . . . ?
C6 C7 C8 C9 179.9(2) . . . . ?
C6 C7 C12 C11 -179.8(2) . . . . ?
C6 C7 C12 C13 0.4(3) . . . . ?
C7 C6 C15 O1 179.17(19) . . . . ?
C7 C6 C15 C14 -1.5(3) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C7 C12 C13 C14 0.2(4) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C8 C7 C12 C13 179.8(2) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C10 C11 C12 C13 180.0(3) . . . . ?
C11 C12 C13 C14 -179.6(2) . . . . ?
C12 C7 C8 C9 0.5(3) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C13 C14 C15 O1 -178.5(2) . . . . ?
C13 C14 C15 C6 2.2(4) . . . . ?
C15 O1 C16 N1 167.81(17) . . . . ?
C15 O1 C16 C4 45.0(2) . . . . ?
C15 C6 C7 C8 -179.1(2) . . . . ?
C15 C6 C7 C12 0.3(3) . . . . ?
C16 O1 C15 C6 -12.0(3) . . . . ?
C16 O1 C15 C14 168.65(19) . . . . ?
C16 N1 C1 C2 -55.3(3) . . . . ?
C16 N1 C28 C29 -113.4(2) . . . . ?
C16 N1 C28 C33 67.6(3) . . . . ?
C16 C4 C5 C6 48.6(2) . . . . ?
C16 C4 C5 C17 -76.7(2) . . . . ?
C17 C5 C6 C7 -75.4(2) . . . . ?
C17 C5 C6 C15 105.8(2) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C18 C17 C22 N2 -179.7(2) . . . . ?
C18 C17 C22 C21 -1.1(3) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 N2 179.5(2) . . . . ?
C20 C21 C22 C17 0.9(4) . . . . ?
C22 N2 C23 C24 166.8(2) . . . . ?
C22 N2 C27 C26 -166.7(2) . . . . ?
C22 C17 C18 C19 0.1(3) . . . . ?
C23 N2 C22 C17 -92.0(3) . . . . ?
C23 N2 C22 C21 89.5(3) . . . . ?
C23 N2 C27 C26 60.9(3) . . . . ?
C23 C24 C25 C26 -51.8(4) . . . . ?
C24 C25 C26 C27 52.6(4) . . . . ?
C25 C26 C27 N2 -56.7(4) . . . . ?
C27 N2 C22 C17 137.0(2) . . . . ?
C27 N2 C22 C21 -41.5(3) . . . . ?
C27 N2 C23 C24 -60.5(3) . . . . ?
C28 N1 C1 C2 165.8(2) . . . . ?
C28 N1 C16 O1 76.8(2) . . . . ?
C28 N1 C16 C4 -161.28(18) . . . . ?
C28 C29 C30 C31 -1.6(4) . . . . ?
C28 C33 C34 N3 156.6(3) . . . . ?
C29 C28 C33 C32 1.4(4) . . . . ?
C29 C28 C33 C34 -179.7(3) . . . . ?
C29 C30 C31 C32 1.8(5) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C31 C32 C33 C28 -1.3(4) . . . . ?
C31 C32 C33 C34 179.8(3) . . . . ?
C32 C33 C34 N3 -24.5(4) . . . . ?
C33 C28 C29 C30 0.0(4) . . . . ?
C34 N3 C35 C36 168.3(4) . . . . ?
C34 N3 C38 C37 -163.1(3) . . . . ?
C35 N3 C34 C33 163.5(4) . . . . ?
C35 N3 C38 C37 -31.9(4) . . . . ?
C35 C36 C37 C38 7.3(5) . . . . ?
C36 C37 C38 N3 14.1(5) . . . . ?
C38 N3 C34 C33 -68.9(4) . . . . ?
C38 N3 C35 C36 37.3(5) . . . . ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2375645'
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H45 N3 O2'
_chemical_formula_sum            'C39 H45 N3 O2'
_chemical_formula_weight         587.78
_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                   9.5701(5)
_cell_length_b                   12.7196(8)
_cell_length_c                   14.9523(9)
_cell_angle_alpha                105.788(2)
_cell_angle_beta                 92.153(2)
_cell_angle_gamma                109.699(2)
_cell_volume                     1632.07(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4873
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.9629.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35820
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4896
_reflns_number_total             8087
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.043
_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     398
_refine_ls_number_reflns         8087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+0.3316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1655
_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
2.a Ternary CH refined with riding coordinates:
 C12(H12), C25(H25), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C26(H26A,H26B), C27(H27A,H27B), C35(H35A,H35B), C19(H19A,
 H19B), C39(H39A,H39B), C36(H36A,H36B), C22(H22A,H22B), C20(H20A,H20B),
 C21(H21A,H21B), C23(H23A,H23B), C38(H38A,H38B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C10(H10), C1(H1), C17(H17), C16(H16), C15(H15), C4(H4), C30(H30),
 C2(H2), C3(H3), C33(H33), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_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
O2 O 0.55239(13) 0.65085(10) 0.34118(8) 0.0444(3) Uani 1 1 d . . . . .
O1 O 0.36797(15) 0.50798(11) 0.41004(9) 0.0540(4) Uani 1 1 d . . . . .
N2 N 0.67571(15) 0.85213(12) 0.35653(10) 0.0404(3) Uani 1 1 d . . . . .
N1 N 0.94219(16) 0.69362(12) 0.08900(10) 0.0421(3) Uani 1 1 d . . . . .
N3 N 0.82444(18) 1.12804(14) 0.37836(12) 0.0543(4) Uani 1 1 d . . . . .
C8 C 0.52317(17) 0.53637(14) 0.29404(12) 0.0376(4) Uani 1 1 d . . . . .
C13 C 0.86296(18) 0.59296(14) 0.20661(11) 0.0368(4) Uani 1 1 d . . . . .
C6 C 0.54325(19) 0.37392(15) 0.17306(12) 0.0402(4) Uani 1 1 d . . . . .
C7 C 0.58707(17) 0.49769(14) 0.21769(11) 0.0375(4) Uani 1 1 d . . . . .
C18 C 0.97824(18) 0.64773(14) 0.16105(12) 0.0387(4) Uani 1 1 d . . . . .
C12 C 0.70275(17) 0.58522(14) 0.18165(12) 0.0369(4) Uani 1 1 d . . . . .
H12 H 0.679787 0.559030 0.113003 0.044 Uiso 1 1 calc R . . . .
C9 C 0.41590(19) 0.45600(15) 0.33141(12) 0.0419(4) Uani 1 1 d . . . . .
C25 C 0.68386(18) 0.73907(14) 0.32186(12) 0.0380(4) Uani 1 1 d . . . . .
H25 H 0.774764 0.738928 0.354185 0.046 Uiso 1 1 calc R . . . .
C24 C 0.69063(18) 0.70687(14) 0.21715(12) 0.0386(4) Uani 1 1 d . . . . .
H24 H 0.782520 0.763882 0.207164 0.046 Uiso 1 1 calc R . . . .
C5 C 0.4326(2) 0.29492(15) 0.20831(13) 0.0442(4) Uani 1 1 d . . . . .
C14 C 0.8999(2) 0.55202(16) 0.27773(13) 0.0455(4) Uani 1 1 d . . . . .
H14 H 0.824509 0.515483 0.308577 0.055 Uiso 1 1 calc R . . . .
C29 C 0.70243(19) 0.90620(15) 0.45602(13) 0.0427(4) Uani 1 1 d . . . . .
C10 C 0.3717(2) 0.33881(15) 0.28836(13) 0.0462(4) Uani 1 1 d . . . . .
H10 H 0.300522 0.286951 0.311920 0.055 Uiso 1 1 calc R . . . .
C28 C 0.5513(2) 0.86917(16) 0.30922(14) 0.0477(4) Uani 1 1 d . . . . .
H28A H 0.559238 0.950138 0.333909 0.057 Uiso 1 1 calc R . . . .
H28B H 0.456837 0.819991 0.321916 0.057 Uiso 1 1 calc R . . . .
C1 C 0.6050(2) 0.32653(17) 0.09479(13) 0.0510(5) Uani 1 1 d . . . . .
H1 H 0.679534 0.376716 0.071797 0.061 Uiso 1 1 calc R . . . .
C17 C 1.12444(19) 0.65812(16) 0.18798(14) 0.0493(4) Uani 1 1 d . . . . .
H17 H 1.200832 0.693687 0.157297 0.059 Uiso 1 1 calc R . . . .
C26 C 0.5588(2) 0.71711(16) 0.16418(13) 0.0467(4) Uani 1 1 d . . . . .
H26A H 0.569650 0.703050 0.098184 0.056 Uiso 1 1 calc R . . . .
H26B H 0.465904 0.658611 0.169439 0.056 Uiso 1 1 calc R . . . .
C34 C 0.8124(2) 1.01840(16) 0.49163(14) 0.0486(4) Uani 1 1 d . . . . .
C27 C 0.5534(2) 0.83907(17) 0.20483(14) 0.0530(5) Uani 1 1 d . . . . .
H27A H 0.640171 0.896330 0.191748 0.064 Uiso 1 1 calc R . . . .
H27B H 0.464303 0.842676 0.174635 0.064 Uiso 1 1 calc R . . . .
C16 C 1.1585(2) 0.61712(17) 0.25871(15) 0.0533(5) Uani 1 1 d . . . . .
H16 H 1.256894 0.625199 0.275764 0.064 Uiso 1 1 calc R . . . .
C15 C 1.0463(2) 0.56418(17) 0.30400(14) 0.0512(5) Uani 1 1 d . . . . .
H15 H 1.068445 0.536514 0.352206 0.061 Uiso 1 1 calc R . . . .
C4 C 0.3856(2) 0.17311(17) 0.16177(15) 0.0577(5) Uani 1 1 d . . . . .
H4 H 0.312349 0.120934 0.183922 0.069 Uiso 1 1 calc R . . . .
C30 C 0.6197(2) 0.85293(17) 0.51616(14) 0.0567(5) Uani 1 1 d . . . . .
H30 H 0.547972 0.777848 0.492219 0.068 Uiso 1 1 calc R . . . .
C35 C 0.9041(2) 1.07697(17) 0.42731(16) 0.0576(5) Uani 1 1 d . . . . .
H35A H 0.995579 1.137869 0.463809 0.069 Uiso 1 1 calc R . . . .
H35B H 0.932058 1.019789 0.381674 0.069 Uiso 1 1 calc R . . . .
C2 C 0.5576(3) 0.20807(18) 0.05197(15) 0.0630(6) Uani 1 1 d . . . . .
H2 H 0.600075 0.178874 0.000532 0.076 Uiso 1 1 calc R . . . .
C3 C 0.4459(3) 0.13109(18) 0.08506(16) 0.0678(6) Uani 1 1 d . . . . .
H3 H 0.412456 0.050939 0.054744 0.081 Uiso 1 1 calc R . . . .
C33 C 0.8329(3) 1.07399(19) 0.58764(16) 0.0637(6) Uani 1 1 d . . . . .
H33 H 0.905121 1.148691 0.612581 0.076 Uiso 1 1 calc R . . . .
C11 C 0.2813(3) 0.4331(2) 0.45906(16) 0.0706(7) Uani 1 1 d . . . . .
H11A H 0.187217 0.382779 0.420783 0.106 Uiso 1 1 calc GR . . . .
H11B H 0.263457 0.479665 0.516582 0.106 Uiso 1 1 calc GR . . . .
H11C H 0.334797 0.386414 0.472890 0.106 Uiso 1 1 calc GR . . . .
C31 C 0.6425(3) 0.9100(2) 0.61114(16) 0.0706(6) Uani 1 1 d . . . . .
H31 H 0.586294 0.873631 0.651002 0.085 Uiso 1 1 calc R . . . .
C32 C 0.7484(3) 1.0208(2) 0.64667(16) 0.0705(6) Uani 1 1 d . . . . .
H32 H 0.763158 1.060020 0.710582 0.085 Uiso 1 1 calc R . . . .
C19 C 0.9211(3) 0.6171(2) -0.00553(15) 0.0735(7) Uani 1 1 d . . . . .
H19A H 0.853508 0.539025 -0.009401 0.088 Uiso 1 1 calc R . . . .
H19B H 1.016508 0.612209 -0.021423 0.088 Uiso 1 1 calc R . . . .
C39 C 0.8100(3) 1.2340(2) 0.43672(18) 0.0732(7) Uani 1 1 d . . . . .
H39A H 0.903108 1.283997 0.477887 0.088 Uiso 1 1 calc R . . . .
H39B H 0.730733 1.215504 0.474828 0.088 Uiso 1 1 calc R . . . .
C36 C 0.8916(3) 1.1605(2) 0.29959(18) 0.0741(7) Uani 1 1 d . . . . .
H36A H 0.876025 1.091662 0.246663 0.089 Uiso 1 1 calc R . . . .
H36B H 0.998315 1.204730 0.317080 0.089 Uiso 1 1 calc R . . . .
C22 C 0.9773(4) 0.8620(2) 0.0323(2) 0.0904(9) Uani 1 1 d . . . . .
H22A H 0.882120 0.867127 0.048583 0.109 Uiso 1 1 calc R . . . .
H22B H 1.045995 0.940465 0.038141 0.109 Uiso 1 1 calc R . . . .
C20 C 0.8569(4) 0.6622(2) -0.07490(17) 0.0954(10) Uani 1 1 d . . . . .
H20A H 0.848066 0.611708 -0.138155 0.114 Uiso 1 1 calc R . . . .
H20B H 0.757314 0.660092 -0.062609 0.114 Uiso 1 1 calc R . . . .
C21 C 0.9553(3) 0.7856(3) -0.0675(2) 0.0904(9) Uani 1 1 d . . . . .
H21A H 0.908957 0.815036 -0.109010 0.108 Uiso 1 1 calc R . . . .
H21B H 1.051636 0.786815 -0.086246 0.108 Uiso 1 1 calc R . . . .
C23 C 1.0393(3) 0.8129(2) 0.0991(2) 0.0856(8) Uani 1 1 d . . . . .
H23A H 1.138471 0.814402 0.086391 0.103 Uiso 1 1 calc R . . . .
H23B H 1.048438 0.861412 0.163144 0.103 Uiso 1 1 calc R . . . .
C38 C 0.7728(4) 1.2937(3) 0.3699(2) 0.1036(10) Uani 1 1 d . . . . .
H38A H 0.832239 1.376805 0.390902 0.124 Uiso 1 1 calc R . . . .
H38B H 0.667397 1.283579 0.365204 0.124 Uiso 1 1 calc R . . . .
C37 C 0.8099(5) 1.2350(3) 0.2765(2) 0.1101(11) Uani 1 1 d . . . . .
H37A H 0.873391 1.292685 0.249991 0.132 Uiso 1 1 calc R . . . .
H37B H 0.719354 1.186952 0.232353 0.132 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
O2 C8 1.3591(19) . ?
O2 C25 1.4757(19) . ?
O1 C9 1.361(2) . ?
O1 C11 1.423(2) . ?
N2 C25 1.420(2) . ?
N2 C29 1.431(2) . ?
N2 C28 1.469(2) . ?
N1 C18 1.439(2) . ?
N1 C19 1.443(3) . ?
N1 C23 1.450(3) . ?
N3 C35 1.446(3) . ?
N3 C39 1.446(3) . ?
N3 C36 1.453(3) . ?
C8 C7 1.367(2) . ?
C8 C9 1.434(2) . ?
C13 C18 1.401(2) . ?
C13 C12 1.528(2) . ?
C13 C14 1.387(2) . ?
C6 C7 1.436(2) . ?
C6 C5 1.422(2) . ?
C6 C1 1.411(2) . ?
C7 C12 1.515(2) . ?
C18 C17 1.393(2) . ?
C12 H12 0.9800 . ?
C12 C24 1.539(2) . ?
C9 C10 1.359(2) . ?
C25 H25 0.9800 . ?
C25 C24 1.516(2) . ?
C24 H24 0.9800 . ?
C24 C26 1.526(2) . ?
C5 C10 1.412(3) . ?
C5 C4 1.417(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C29 C34 1.400(2) . ?
C29 C30 1.385(3) . ?
C10 H10 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.505(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.524(3) . ?
C34 C35 1.504(3) . ?
C34 C33 1.390(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C15 1.371(3) . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.363(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C3 1.394(3) . ?
C3 H3 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.378(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.373(3) . ?
C32 H32 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.515(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.506(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.512(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.505(4) . ?
C22 C23 1.512(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.505(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.510(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O2 C25 117.56(12) . . ?
C9 O1 C11 116.77(15) . . ?
C25 N2 C29 118.02(14) . . ?
C25 N2 C28 115.19(14) . . ?
C29 N2 C28 113.32(13) . . ?
C18 N1 C19 114.57(15) . . ?
C18 N1 C23 114.23(15) . . ?
C19 N1 C23 112.35(18) . . ?
C35 N3 C39 114.11(18) . . ?
C35 N3 C36 114.75(18) . . ?
C39 N3 C36 104.50(17) . . ?
O2 C8 C7 124.83(14) . . ?
O2 C8 C9 113.76(14) . . ?
C7 C8 C9 121.40(15) . . ?
C18 C13 C12 120.31(14) . . ?
C14 C13 C18 118.24(15) . . ?
C14 C13 C12 121.36(15) . . ?
C5 C6 C7 119.18(15) . . ?
C1 C6 C7 122.75(15) . . ?
C1 C6 C5 118.06(16) . . ?
C8 C7 C6 119.08(15) . . ?
C8 C7 C12 119.88(14) . . ?
C6 C7 C12 121.04(14) . . ?
C13 C18 N1 118.83(14) . . ?
C17 C18 N1 122.01(15) . . ?
C17 C18 C13 119.15(16) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C24 110.50(13) . . ?
C7 C12 C13 113.16(13) . . ?
C7 C12 H12 107.5 . . ?
C7 C12 C24 110.48(13) . . ?
C24 C12 H12 107.5 . . ?
O1 C9 C8 114.33(14) . . ?
C10 C9 O1 125.89(15) . . ?
C10 C9 C8 119.78(15) . . ?
O2 C25 H25 108.7 . . ?
O2 C25 C24 109.42(13) . . ?
N2 C25 O2 109.95(12) . . ?
N2 C25 H25 108.7 . . ?
N2 C25 C24 111.33(13) . . ?
C24 C25 H25 108.7 . . ?
C12 C24 H24 107.4 . . ?
C25 C24 C12 110.36(13) . . ?
C25 C24 H24 107.4 . . ?
C25 C24 C26 110.83(13) . . ?
C26 C24 C12 113.25(14) . . ?
C26 C24 H24 107.4 . . ?
C10 C5 C6 119.73(15) . . ?
C10 C5 C4 121.33(17) . . ?
C4 C5 C6 118.94(17) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.68(17) . . ?
C15 C14 H14 119.2 . . ?
C34 C29 N2 117.81(16) . . ?
C30 C29 N2 122.09(16) . . ?
C30 C29 C34 120.05(18) . . ?
C9 C10 C5 120.76(16) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
N2 C28 H28A 109.4 . . ?
N2 C28 H28B 109.4 . . ?
N2 C28 C27 110.97(15) . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C6 C1 H1 119.3 . . ?
C2 C1 C6 121.36(18) . . ?
C2 C1 H1 119.3 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.62(17) . . ?
C16 C17 H17 119.2 . . ?
C24 C26 H26A 109.7 . . ?
C24 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C24 109.81(15) . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C29 C34 C35 120.68(18) . . ?
C33 C34 C29 118.02(19) . . ?
C33 C34 C35 121.30(18) . . ?
C28 C27 C26 111.54(15) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.50(17) . . ?
C15 C16 H16 120.2 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.81(18) . . ?
C16 C15 H15 120.1 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.10(19) . . ?
C3 C4 H4 119.4 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
N3 C35 C34 112.51(15) . . ?
N3 C35 H35A 109.1 . . ?
N3 C35 H35B 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.38(19) . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.11(19) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.4(2) . . ?
C32 C33 H33 119.3 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(2) . . ?
C32 C31 H31 120.1 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 C20 110.76(18) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
N3 C39 H39A 110.6 . . ?
N3 C39 H39B 110.6 . . ?
N3 C39 C38 105.7(2) . . ?
H39A C39 H39B 108.7 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
N3 C36 H36A 111.1 . . ?
N3 C36 H36B 111.1 . . ?
N3 C36 C37 103.5(2) . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
H22A C22 H22B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.7(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 110.9(2) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C20 C21 C22 109.4(2) . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
N1 C23 C22 110.8(2) . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C39 C38 H38A 110.7 . . ?
C39 C38 H38B 110.7 . . ?
C39 C38 C37 105.3(2) . . ?
H38A C38 H38B 108.8 . . ?
C37 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 C36 104.2(2) . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
