# Electronic Supplementary Material (ESI) for Chemical Science.
# 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).
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2291449'
loop_
_audit_author_name
_audit_author_address
'Rodolphe Jazzar'
;university of california san diego
United States of America
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H50 N2'
_chemical_formula_sum            'C38 H50 N2'
_chemical_formula_weight         534.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.9626(2)
_cell_length_b                   12.7843(2)
_cell_length_c                   13.6552(2)
_cell_angle_alpha                69.2430(10)
_cell_angle_beta                 75.6740(10)
_cell_angle_gamma                87.5200(10)
_cell_volume                     1573.84(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.57
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1075 before and 0.0531 after correction. The Ratio of minimum to maximum transmission is 0.8085. 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    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17967
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.285
_diffrn_reflns_theta_min         3.573
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker Microstar FR-592'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4681
_reflns_number_total             5563
_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 v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_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         0.221
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.036
_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)+(0.0404P)²+0.5346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C24(H24), C36(H36), C1(H1), C33(H33), C21(H21)
1.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C11(H11A,H11B), C13(H13A,H13B), C12(H12A,H12B)
1.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C29(H29), C9(H9), C31(H31), C5(H5), C18(H18), C30(H30),
 C8(H8), C6(H6)
1.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C22(H22A,H22B,
 H22C), C37(H37A,H37B,H37C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C34(H34A,
 H34B,H34C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.37934(11) 0.38707(8) 0.83810(8) 0.0151(2) Uani 1 1 d . . . . .
N2 N 0.28201(11) 0.24612(9) 0.79579(9) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.52522(14) 0.27937(11) 0.73418(11) 0.0177(3) Uani 1 1 d . . . . .
C15 C 0.44821(13) 0.49564(10) 0.80268(10) 0.0158(3) Uani 1 1 d . . . . .
C4 C 0.72584(14) 0.14802(11) 0.69390(11) 0.0183(3) Uani 1 1 d . . . . .
C24 C 0.66990(14) 0.41072(11) 0.85918(11) 0.0193(3) Uani 1 1 d . . . . .
H24 H 0.617727 0.339934 0.872435 0.023 Uiso 1 1 calc R . . . .
C16 C 0.58076(14) 0.50843(11) 0.81785(10) 0.0172(3) Uani 1 1 d . . . . .
C20 C 0.37775(14) 0.59067(11) 0.75473(10) 0.0189(3) Uani 1 1 d . . . . .
C32 C 0.27542(13) 0.22380(11) 0.62350(11) 0.0185(3) Uani 1 1 d . . . . .
C28 C 0.32484(13) 0.06564(11) 0.77252(11) 0.0182(3) Uani 1 1 d . . . . .
C27 C 0.29275(13) 0.17855(11) 0.72920(11) 0.0163(3) Uani 1 1 d . . . . .
C36 C 0.33102(14) 0.01095(11) 0.88944(11) 0.0212(3) Uani 1 1 d . . . . .
H36 H 0.336955 0.071672 0.918634 0.025 Uiso 1 1 calc R . . . .
C1 C 0.39285(13) 0.33455(10) 0.75807(10) 0.0153(3) Uani 1 1 d . . . . .
H1 H 0.381116 0.392471 0.689184 0.018 Uiso 1 1 calc R . . . .
C38 C 0.45441(16) -0.06246(12) 0.90613(13) 0.0290(3) Uani 1 1 d . . . . .
H38A H 0.447314 -0.125710 0.882719 0.043 Uiso 1 1 calc GR . . . .
H38B H 0.454386 -0.090658 0.982875 0.043 Uiso 1 1 calc GR . . . .
H38C H 0.540744 -0.018122 0.863494 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.35969(14) 0.31406(11) 0.95153(10) 0.0185(3) Uani 1 1 d . . . . .
H14A H 0.410335 0.347884 0.987751 0.022 Uiso 1 1 calc R . . . .
H14B H 0.398601 0.240601 0.955093 0.022 Uiso 1 1 calc R . . . .
C23 C 0.12211(16) 0.61014(13) 0.81826(13) 0.0298(3) Uani 1 1 d . . . . .
H23A H 0.121544 0.557268 0.890767 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.031922 0.604782 0.803247 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.139866 0.686488 0.814365 0.045 Uiso 1 1 calc GR . . . .
C35 C 0.10528(16) 0.34757(13) 0.52980(13) 0.0296(3) Uani 1 1 d . . . . .
H35A H 0.126763 0.317549 0.471154 0.044 Uiso 1 1 calc GR . . . .
H35B H 0.078937 0.425338 0.502112 0.044 Uiso 1 1 calc GR . . . .
H35C H 0.028300 0.302567 0.587750 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.22883(17) 0.65376(14) 0.61961(13) 0.0320(4) Uani 1 1 d . . . . .
H22A H 0.238304 0.733152 0.609473 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.139429 0.638488 0.608238 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.304149 0.635695 0.567477 0.048 Uiso 1 1 calc GR . . . .
C3 C 0.62275(14) 0.22527(11) 0.71378(11) 0.0190(3) Uani 1 1 d . . . . .
C37 C 0.19591(17) -0.05865(13) 0.95371(13) 0.0333(4) Uani 1 1 d . . . . .
H37A H 0.116995 -0.010824 0.944595 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.195670 -0.090151 1.030471 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.188499 -0.119589 0.927263 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.63497(15) 0.61700(11) 0.79159(11) 0.0211(3) Uani 1 1 d . . . . .
H17 H 0.722382 0.626657 0.804252 0.025 Uiso 1 1 calc R . . . .
C10 C 1.00015(17) -0.11528(13) 0.66254(14) 0.0346(4) Uani 1 1 d . . . . .
H10A H 0.951137 -0.187062 0.709850 0.052 Uiso 1 1 calc GR . . . .
H10B H 1.084460 -0.107433 0.684604 0.052 Uiso 1 1 calc GR . . . .
H10C H 1.025170 -0.112666 0.587608 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.43847(15) 0.69672(11) 0.72764(11) 0.0223(3) Uani 1 1 d . . . . .
H19 H 0.392047 0.761130 0.694587 0.027 Uiso 1 1 calc R . . . .
C11 C 0.14242(14) 0.26716(11) 0.84985(11) 0.0203(3) Uani 1 1 d . . . . .
H11A H 0.073196 0.226468 0.833854 0.024 Uiso 1 1 calc R . . . .
H11B H 0.126954 0.348168 0.820209 0.024 Uiso 1 1 calc R . . . .
C33 C 0.23342(14) 0.34326(11) 0.57427(11) 0.0203(3) Uani 1 1 d . . . . .
H33 H 0.209589 0.375971 0.632617 0.024 Uiso 1 1 calc R . . . .
C25 C 0.80636(14) 0.41875(12) 0.77379(12) 0.0257(3) Uani 1 1 d . . . . .
H25A H 0.785886 0.418466 0.707281 0.038 Uiso 1 1 calc GR . . . .
H25B H 0.861581 0.354583 0.801129 0.038 Uiso 1 1 calc GR . . . .
H25C H 0.858653 0.488308 0.758485 0.038 Uiso 1 1 calc GR . . . .
C29 C 0.34541(15) 0.00151(11) 0.70678(12) 0.0226(3) Uani 1 1 d . . . . .
H29 H 0.366826 -0.074801 0.735195 0.027 Uiso 1 1 calc R . . . .
C9 C 0.70743(15) 0.08463(12) 0.63300(11) 0.0228(3) Uani 1 1 d . . . . .
H9 H 0.633027 0.098647 0.598656 0.027 Uiso 1 1 calc R . . . .
C13 C 0.20629(15) 0.29694(12) 1.01051(11) 0.0226(3) Uani 1 1 d . . . . .
H13A H 0.166879 0.371259 1.001294 0.027 Uiso 1 1 calc R . . . .
H13B H 0.198124 0.257459 1.088703 0.027 Uiso 1 1 calc R . . . .
C31 C 0.29938(15) 0.15644(12) 0.55997(11) 0.0232(3) Uani 1 1 d . . . . .
H31 H 0.290808 0.186710 0.487560 0.028 Uiso 1 1 calc R . . . .
C5 C 0.83868(15) 0.12819(12) 0.73990(12) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.854660 0.172301 0.779502 0.029 Uiso 1 1 calc R . . . .
C18 C 0.56441(15) 0.71015(11) 0.74780(11) 0.0237(3) Uani 1 1 d . . . . .
H18 H 0.602244 0.783036 0.731626 0.028 Uiso 1 1 calc R . . . .
C30 C 0.33524(15) 0.04685(12) 0.60079(12) 0.0253(3) Uani 1 1 d . . . . .
H30 H 0.352895 0.002643 0.556248 0.030 Uiso 1 1 calc R . . . .
C7 C 0.90745(15) -0.02105(11) 0.67106(12) 0.0241(3) Uani 1 1 d . . . . .
C21 C 0.23600(15) 0.58185(11) 0.73462(12) 0.0230(3) Uani 1 1 d . . . . .
H21 H 0.218264 0.502021 0.744111 0.028 Uiso 1 1 calc R . . . .
C8 C 0.79712(15) 0.00152(12) 0.62253(12) 0.0243(3) Uani 1 1 d . . . . .
H8 H 0.782958 -0.041182 0.581126 0.029 Uiso 1 1 calc R . . . .
C34 C 0.35380(15) 0.41516(12) 0.48514(11) 0.0249(3) Uani 1 1 d . . . . .
H34A H 0.436000 0.409841 0.513609 0.037 Uiso 1 1 calc GR . . . .
H34B H 0.328087 0.493359 0.460402 0.037 Uiso 1 1 calc GR . . . .
H34C H 0.374354 0.388306 0.424361 0.037 Uiso 1 1 calc GR . . . .
C12 C 0.11980(15) 0.23065(12) 0.97224(12) 0.0239(3) Uani 1 1 d . . . . .
H12A H 0.140804 0.150673 1.000572 0.029 Uiso 1 1 calc R . . . .
H12B H 0.020502 0.236872 1.004290 0.029 Uiso 1 1 calc R . . . .
C6 C 0.92814(15) 0.04469(12) 0.72857(12) 0.0271(3) Uani 1 1 d . . . . .
H6 H 1.004627 0.032309 0.760601 0.033 Uiso 1 1 calc R . . . .
C26 C 0.70007(16) 0.40416(12) 0.96573(12) 0.0263(3) Uani 1 1 d . . . . .
H26A H 0.754594 0.471432 0.954034 0.039 Uiso 1 1 calc GR . . . .
H26B H 0.752515 0.337728 0.991821 0.039 Uiso 1 1 calc GR . . . .
H26C H 0.612437 0.399109 1.019556 0.039 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C15 1.4401(16) . ?
N1 C1 1.4501(16) . ?
N1 C14 1.4662(16) . ?
N2 C27 1.4440(16) . ?
N2 C1 1.4754(16) . ?
N2 C11 1.4668(18) . ?
C2 C1 1.4875(19) . ?
C2 C3 1.202(2) . ?
C15 C16 1.4112(18) . ?
C15 C20 1.4097(19) . ?
C4 C3 1.438(2) . ?
C4 C9 1.3957(19) . ?
C4 C5 1.3908(19) . ?
C24 H24 1.0000 . ?
C24 C16 1.5231(19) . ?
C24 C25 1.537(2) . ?
C24 C26 1.5303(19) . ?
C16 C17 1.4011(18) . ?
C20 C19 1.3950(19) . ?
C20 C21 1.5198(19) . ?
C32 C27 1.4037(19) . ?
C32 C33 1.5217(18) . ?
C32 C31 1.4001(19) . ?
C28 C27 1.4086(18) . ?
C28 C36 1.5150(19) . ?
C28 C29 1.3914(19) . ?
C36 H36 1.0000 . ?
C36 C38 1.527(2) . ?
C36 C37 1.530(2) . ?
C1 H1 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.5254(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.529(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C33 1.5347(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.531(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.379(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C7 1.506(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.379(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(2) . ?
C33 H33 1.0000 . ?
C33 C34 1.531(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.5277(19) . ?
C31 H31 0.9500 . ?
C31 C30 1.379(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C18 H18 0.9500 . ?
C30 H30 0.9500 . ?
C7 C8 1.389(2) . ?
C7 C6 1.389(2) . ?
C21 H21 1.0000 . ?
C8 H8 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C6 H6 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C15 N1 C1 116.97(10) . . ?
C15 N1 C14 118.58(10) . . ?
C1 N1 C14 117.90(10) . . ?
C27 N2 C1 114.83(10) . . ?
C27 N2 C11 117.54(10) . . ?
C11 N2 C1 118.77(10) . . ?
C3 C2 C1 172.19(13) . . ?
C16 C15 N1 121.70(11) . . ?
C20 C15 N1 118.15(11) . . ?
C20 C15 C16 120.12(12) . . ?
C9 C4 C3 119.21(12) . . ?
C5 C4 C3 122.14(12) . . ?
C5 C4 C9 118.49(13) . . ?
C16 C24 H24 108.0 . . ?
C16 C24 C25 110.56(11) . . ?
C16 C24 C26 112.03(11) . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C26 C24 C25 110.14(11) . . ?
C15 C16 C24 123.66(11) . . ?
C17 C16 C15 118.40(12) . . ?
C17 C16 C24 117.93(12) . . ?
C15 C20 C21 122.39(12) . . ?
C19 C20 C15 118.81(13) . . ?
C19 C20 C21 118.77(12) . . ?
C27 C32 C33 122.99(12) . . ?
C31 C32 C27 118.56(12) . . ?
C31 C32 C33 118.44(12) . . ?
C27 C28 C36 122.02(12) . . ?
C29 C28 C27 118.67(12) . . ?
C29 C28 C36 119.25(12) . . ?
C32 C27 N2 121.51(11) . . ?
C32 C27 C28 120.55(12) . . ?
C28 C27 N2 117.92(11) . . ?
C28 C36 H36 108.0 . . ?
C28 C36 C38 114.45(12) . . ?
C28 C36 C37 108.61(11) . . ?
C38 C36 H36 108.0 . . ?
C38 C36 C37 109.64(12) . . ?
C37 C36 H36 108.0 . . ?
N1 C1 N2 109.21(10) . . ?
N1 C1 C2 116.09(10) . . ?
N1 C1 H1 108.5 . . ?
N2 C1 C2 105.82(10) . . ?
N2 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C14 H14A 109.4 . . ?
N1 C14 H14B 109.4 . . ?
N1 C14 C13 111.05(11) . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C2 C3 C4 172.17(13) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.53(13) . . ?
C18 C17 H17 119.2 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.46(13) . . ?
C18 C19 H19 119.3 . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 112.80(11) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C32 C33 C35 111.99(11) . . ?
C32 C33 H33 107.9 . . ?
C32 C33 C34 110.91(11) . . ?
C35 C33 H33 107.9 . . ?
C34 C33 C35 110.07(11) . . ?
C34 C33 H33 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.20(13) . . ?
C30 C29 H29 119.4 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.19(13) . . ?
C8 C9 H9 119.9 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C14 C13 C12 114.61(11) . . ?
H13A C13 H13B 107.6 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.09(13) . . ?
C30 C31 H31 119.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.72(13) . . ?
C6 C5 H5 119.6 . . ?
C17 C18 C19 119.51(12) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.81(13) . . ?
C31 C30 H30 120.1 . . ?
C8 C7 C10 120.63(14) . . ?
C8 C7 C6 118.03(13) . . ?
C6 C7 C10 121.33(14) . . ?
C20 C21 C23 110.88(11) . . ?
C20 C21 C22 112.75(12) . . ?
C20 C21 H21 107.3 . . ?
C23 C21 C22 110.89(12) . . ?
C23 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C9 C8 C7 121.58(13) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
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 . . ?
C11 C12 C13 115.40(11) . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C5 C6 C7 120.92(13) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_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_3b
_database_code_depnum_ccdc_archive 'CCDC 2291450'
loop_
_audit_author_name
_audit_author_address
'Rodolphe Jazzar'
;university of california san diego
United States of America
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H45 N3'
_chemical_formula_sum            'C29 H45 N3'
_chemical_formula_weight         435.68
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.4427(9)
_cell_length_b                   24.913(2)
_cell_length_c                   11.5295(9)
_cell_angle_alpha                90
_cell_angle_beta                 116.382(4)
_cell_angle_gamma                90
_cell_volume                     2687.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7229
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      4.63
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.8733.
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    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25294
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.194
_diffrn_reflns_theta_min         4.634
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker Platinum135 CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Rigaku MicroMax-007HF'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3862
_reflns_number_total             4946
_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 (Bruker, 2019)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.032
_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)+(0.0664P)²+0.8709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12), C15(H15), C24(H24), C27(H27)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3C,H3D), C4(H4A,H4B), C5(H5A,H5B)
1.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
1.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C)
;
_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
N1 N 0.28684(14) 0.34229(5) 0.55178(13) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.40823(14) 0.42403(5) 0.63687(13) 0.0211(3) Uani 1 1 d . . . . .
N3 N 0.32244(18) 0.37863(6) 0.76662(16) 0.0305(3) Uani 1 1 d . . . . .
H3A H 0.306(3) 0.3445(10) 0.793(2) 0.047(6) Uiso 1 1 d . . . . .
H3B H 0.233(3) 0.3995(11) 0.727(3) 0.061(8) Uiso 1 1 d . . . . .
C1 C 0.37626(18) 0.37102(6) 0.67105(16) 0.0231(3) Uani 1 1 d . . . . .
H1 H 0.468731 0.351090 0.714393 0.028 Uiso 1 1 calc R U . . .
C2 C 0.17099(17) 0.37076(6) 0.44514(16) 0.0236(3) Uani 1 1 d . . . . .
H2A H 0.136883 0.400655 0.480745 0.028 Uiso 1 1 calc R U . . .
H2B H 0.089980 0.345845 0.400086 0.028 Uiso 1 1 calc R U . . .
C3 C 0.22029(19) 0.39303(7) 0.34807(17) 0.0285(4) Uani 1 1 d . . . . .
H3C H 0.135589 0.406052 0.270867 0.034 Uiso 1 1 calc R U . . .
H3D H 0.263260 0.363465 0.319807 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3288(2) 0.43881(7) 0.40053(17) 0.0288(4) Uani 1 1 d . . . . .
H4A H 0.367408 0.446295 0.337743 0.035 Uiso 1 1 calc R U . . .
H4B H 0.278942 0.471552 0.407442 0.035 Uiso 1 1 calc R U . . .
C5 C 0.45311(19) 0.42717(7) 0.53232(17) 0.0254(4) Uani 1 1 d . . . . .
H5A H 0.498116 0.392751 0.527874 0.030 Uiso 1 1 calc R U . . .
H5B H 0.525808 0.455785 0.553224 0.030 Uiso 1 1 calc R U . . .
C6 C 0.47328(17) 0.46302(6) 0.73936(16) 0.0218(3) Uani 1 1 d . . . . .
C7 C 0.38883(18) 0.50659(6) 0.74381(16) 0.0241(4) Uani 1 1 d . . . . .
C8 C 0.4511(2) 0.54506(7) 0.84206(18) 0.0294(4) Uani 1 1 d . . . . .
H8 H 0.394949 0.574353 0.846025 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5922(2) 0.54130(7) 0.93306(18) 0.0299(4) Uani 1 1 d . . . . .
H9 H 0.632023 0.567225 1.000146 0.036 Uiso 1 1 calc R U . . .
C10 C 0.67502(19) 0.49924(7) 0.92540(17) 0.0285(4) Uani 1 1 d . . . . .
H10 H 0.772783 0.497259 0.986631 0.034 Uiso 1 1 calc R U . . .
C11 C 0.61860(18) 0.45973(7) 0.83013(16) 0.0245(4) Uani 1 1 d . . . . .
C12 C 0.71420(18) 0.41346(7) 0.83064(18) 0.0298(4) Uani 1 1 d . . . . .
H12 H 0.660332 0.391809 0.750449 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8529(2) 0.43282(9) 0.8293(2) 0.0450(5) Uani 1 1 d . . . . .
H13A H 0.829824 0.455077 0.752474 0.068 Uiso 1 1 calc R U . . .
H13B H 0.909358 0.401750 0.827188 0.068 Uiso 1 1 calc R U . . .
H13C H 0.908118 0.454016 0.907376 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7474(2) 0.37685(8) 0.9475(2) 0.0441(5) Uani 1 1 d . . . . .
H14A H 0.805820 0.396439 1.027475 0.066 Uiso 1 1 calc R U . . .
H14B H 0.799727 0.345146 0.941613 0.066 Uiso 1 1 calc R U . . .
H14C H 0.657788 0.365570 0.948161 0.066 Uiso 1 1 calc R U . . .
C15 C 0.23342(19) 0.51347(7) 0.64529(17) 0.0274(4) Uani 1 1 d . . . . .
H15 H 0.207503 0.482612 0.583536 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1319(2) 0.51274(8) 0.7093(2) 0.0363(4) Uani 1 1 d . . . . .
H16A H 0.143551 0.478918 0.756416 0.054 Uiso 1 1 calc R U . . .
H16B H 0.032882 0.515936 0.642563 0.054 Uiso 1 1 calc R U . . .
H16C H 0.154478 0.542885 0.769866 0.054 Uiso 1 1 calc R U . . .
C17 C 0.2129(2) 0.56534(8) 0.5672(2) 0.0381(5) Uani 1 1 d . . . . .
H17A H 0.235526 0.596326 0.625333 0.057 Uiso 1 1 calc R U . . .
H17B H 0.113502 0.567814 0.500940 0.057 Uiso 1 1 calc R U . . .
H17C H 0.276679 0.565013 0.525392 0.057 Uiso 1 1 calc R U . . .
C18 C 0.27167(16) 0.28521(6) 0.56303(14) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.37600(17) 0.25078(6) 0.55692(15) 0.0210(3) Uani 1 1 d . . . . .
C20 C 0.36046(18) 0.19527(7) 0.56310(16) 0.0242(4) Uani 1 1 d . . . . .
H20 H 0.430961 0.172013 0.559993 0.029 Uiso 1 1 calc R U . . .
C21 C 0.24394(18) 0.17365(7) 0.57369(16) 0.0257(4) Uani 1 1 d . . . . .
H21 H 0.233503 0.135834 0.575849 0.031 Uiso 1 1 calc R U . . .
C22 C 0.14293(17) 0.20748(7) 0.58109(16) 0.0234(3) Uani 1 1 d . . . . .
H22 H 0.063403 0.192434 0.588685 0.028 Uiso 1 1 calc R U . . .
C23 C 0.15490(17) 0.26331(7) 0.57767(15) 0.0213(3) Uani 1 1 d . . . . .
C24 C 0.04146(17) 0.29743(7) 0.59168(16) 0.0235(4) Uani 1 1 d . . . . .
H24 H 0.068033 0.336031 0.592305 0.028 Uiso 1 1 calc R U . . .
C25 C -0.10640(18) 0.28886(7) 0.47787(18) 0.0285(4) Uani 1 1 d . . . . .
H25A H -0.101679 0.296325 0.396404 0.043 Uiso 1 1 calc R U . . .
H25B H -0.175453 0.313149 0.486551 0.043 Uiso 1 1 calc R U . . .
H25C H -0.136584 0.251612 0.477902 0.043 Uiso 1 1 calc R U . . .
C26 C 0.03663(19) 0.28523(8) 0.72066(18) 0.0310(4) Uani 1 1 d . . . . .
H26A H 0.003845 0.248288 0.719504 0.046 Uiso 1 1 calc R U . . .
H26B H -0.029453 0.310126 0.732210 0.046 Uiso 1 1 calc R U . . .
H26C H 0.132445 0.289511 0.792321 0.046 Uiso 1 1 calc R U . . .
C27 C 0.50296(17) 0.27222(7) 0.54077(17) 0.0247(4) Uani 1 1 d . . . . .
H27 H 0.499916 0.312288 0.544096 0.030 Uiso 1 1 calc R U . . .
C28 C 0.6445(2) 0.25386(10) 0.65041(19) 0.0398(5) Uani 1 1 d . . . . .
H28A H 0.648974 0.264951 0.733668 0.060 Uiso 1 1 calc R U . . .
H28B H 0.723962 0.270182 0.639605 0.060 Uiso 1 1 calc R U . . .
H28C H 0.651554 0.214683 0.648317 0.060 Uiso 1 1 calc R U . . .
C29 C 0.4933(2) 0.25660(8) 0.40874(18) 0.0333(4) Uani 1 1 d . . . . .
H29A H 0.504530 0.217654 0.405506 0.050 Uiso 1 1 calc R U . . .
H29B H 0.569264 0.274771 0.395855 0.050 Uiso 1 1 calc R U . . .
H29C H 0.400044 0.267376 0.340323 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.461(2) . ?
N1 C2 1.468(2) . ?
N1 C18 1.4431(19) . ?
N2 C1 1.459(2) . ?
N2 C5 1.477(2) . ?
N2 C6 1.445(2) . ?
N3 H3A 0.95(3) . ?
N3 H3B 0.99(3) . ?
N3 C1 1.455(2) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.529(2) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.530(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.525(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.414(2) . ?
C6 C11 1.412(2) . ?
C7 C8 1.404(2) . ?
C7 C15 1.521(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C12 1.523(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.533(3) . ?
C12 C14 1.534(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 H15 1.0000 . ?
C15 C16 1.538(3) . ?
C15 C17 1.535(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.413(2) . ?
C18 C23 1.413(2) . ?
C19 C20 1.398(2) . ?
C19 C27 1.516(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(2) . ?
C23 C24 1.524(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.533(2) . ?
C24 C26 1.540(2) . ?
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 H27 1.0000 . ?
C27 C28 1.527(3) . ?
C27 C29 1.531(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 119.72(13) . . ?
C18 N1 C1 116.62(13) . . ?
C18 N1 C2 117.95(13) . . ?
C1 N2 C5 117.53(13) . . ?
C6 N2 C1 117.94(13) . . ?
C6 N2 C5 115.31(12) . . ?
H3A N3 H3B 110(2) . . ?
C1 N3 H3A 108.6(14) . . ?
C1 N3 H3B 108.9(16) . . ?
N1 C1 H1 107.4 . . ?
N2 C1 N1 108.46(13) . . ?
N2 C1 H1 107.4 . . ?
N3 C1 N1 118.45(13) . . ?
N3 C1 N2 107.37(13) . . ?
N3 C1 H1 107.4 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.59(13) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3C 108.7 . . ?
C2 C3 H3D 108.7 . . ?
C2 C3 C4 114.35(14) . . ?
H3C C3 H3D 107.6 . . ?
C4 C3 H3C 108.7 . . ?
C4 C3 H3D 108.7 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.89(14) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
N2 C5 C4 112.66(14) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 N2 118.14(14) . . ?
C11 C6 N2 121.81(14) . . ?
C11 C6 C7 119.99(15) . . ?
C6 C7 C15 122.34(15) . . ?
C8 C7 C6 118.73(16) . . ?
C8 C7 C15 118.93(15) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.49(16) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.22(16) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.74(17) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C12 122.24(15) . . ?
C10 C11 C6 118.78(16) . . ?
C10 C11 C12 118.94(16) . . ?
C11 C12 H12 107.8 . . ?
C11 C12 C13 112.48(15) . . ?
C11 C12 C14 110.19(15) . . ?
C13 C12 H12 107.8 . . ?
C13 C12 C14 110.51(17) . . ?
C14 C12 H12 107.8 . . ?
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 . . ?
C7 C15 H15 107.8 . . ?
C7 C15 C16 111.99(15) . . ?
C7 C15 C17 110.93(15) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 110.22(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 118.43(13) . . ?
C19 C18 C23 119.80(14) . . ?
C23 C18 N1 121.76(13) . . ?
C18 C19 C27 121.88(14) . . ?
C20 C19 C18 119.25(14) . . ?
C20 C19 C27 118.86(14) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.05(15) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.53(15) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.63(15) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C24 123.37(14) . . ?
C22 C23 C18 118.70(14) . . ?
C22 C23 C24 117.93(14) . . ?
C23 C24 H24 108.1 . . ?
C23 C24 C25 111.48(14) . . ?
C23 C24 C26 110.65(14) . . ?
C25 C24 H24 108.1 . . ?
C25 C24 C26 110.26(13) . . ?
C26 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.6 . . ?
C19 C27 C28 111.76(14) . . ?
C19 C27 C29 110.99(14) . . ?
C28 C27 H27 107.6 . . ?
C28 C27 C29 111.02(14) . . ?
C29 C27 H27 107.6 . . ?
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 . . ?

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 C2 C3 C4 -68.33(19) . . . . ?
N1 C18 C19 C20 -177.79(14) . . . . ?
N1 C18 C19 C27 0.8(2) . . . . ?
N1 C18 C23 C22 176.64(14) . . . . ?
N1 C18 C23 C24 -4.1(2) . . . . ?
N2 C6 C7 C8 -179.34(14) . . . . ?
N2 C6 C7 C15 0.1(2) . . . . ?
N2 C6 C11 C10 179.00(14) . . . . ?
N2 C6 C11 C12 -3.3(2) . . . . ?
C1 N1 C2 C3 93.30(16) . . . . ?
C1 N1 C18 C19 -86.11(17) . . . . ?
C1 N1 C18 C23 94.95(17) . . . . ?
C1 N2 C5 C4 94.75(17) . . . . ?
C1 N2 C6 C7 -108.18(17) . . . . ?
C1 N2 C6 C11 74.55(19) . . . . ?
C2 N1 C1 N2 -41.39(18) . . . . ?
C2 N1 C1 N3 81.21(18) . . . . ?
C2 N1 C18 C19 120.57(15) . . . . ?
C2 N1 C18 C23 -58.37(19) . . . . ?
C2 C3 C4 C5 48.6(2) . . . . ?
C3 C4 C5 N2 -67.65(18) . . . . ?
C5 N2 C1 N1 -45.77(18) . . . . ?
C5 N2 C1 N3 -174.86(14) . . . . ?
C5 N2 C6 C7 105.77(17) . . . . ?
C5 N2 C6 C11 -71.51(19) . . . . ?
C6 N2 C1 N1 168.93(13) . . . . ?
C6 N2 C1 N3 39.84(19) . . . . ?
C6 N2 C5 C4 -119.05(15) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C6 C7 C15 C16 119.20(17) . . . . ?
C6 C7 C15 C17 -117.20(17) . . . . ?
C6 C11 C12 C13 127.83(18) . . . . ?
C6 C11 C12 C14 -108.38(19) . . . . ?
C7 C6 C11 C10 1.8(2) . . . . ?
C7 C6 C11 C12 179.44(15) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C8 C7 C15 C16 -61.3(2) . . . . ?
C8 C7 C15 C17 62.3(2) . . . . ?
C8 C9 C10 C11 -1.8(3) . . . . ?
C9 C10 C11 C6 0.1(2) . . . . ?
C9 C10 C11 C12 -177.62(16) . . . . ?
C10 C11 C12 C13 -54.5(2) . . . . ?
C10 C11 C12 C14 69.3(2) . . . . ?
C11 C6 C7 C8 -2.0(2) . . . . ?
C11 C6 C7 C15 177.46(15) . . . . ?
C15 C7 C8 C9 -179.12(16) . . . . ?
C18 N1 C1 N2 165.78(12) . . . . ?
C18 N1 C1 N3 -71.62(19) . . . . ?
C18 N1 C2 C3 -114.23(15) . . . . ?
C18 C19 C20 C21 0.7(2) . . . . ?
C18 C19 C27 C28 122.97(18) . . . . ?
C18 C19 C27 C29 -112.51(17) . . . . ?
C18 C23 C24 C25 116.32(17) . . . . ?
C18 C23 C24 C26 -120.60(17) . . . . ?
C19 C18 C23 C22 -2.3(2) . . . . ?
C19 C18 C23 C24 176.94(15) . . . . ?
C19 C20 C21 C22 -1.4(3) . . . . ?
C20 C19 C27 C28 -58.4(2) . . . . ?
C20 C19 C27 C29 66.1(2) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C18 1.6(2) . . . . ?
C21 C22 C23 C24 -177.67(15) . . . . ?
C22 C23 C24 C25 -64.45(19) . . . . ?
C22 C23 C24 C26 58.6(2) . . . . ?
C23 C18 C19 C20 1.2(2) . . . . ?
C23 C18 C19 C27 179.77(14) . . . . ?
C27 C19 C20 C21 -177.94(15) . . . . ?

_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_4a
_database_code_depnum_ccdc_archive 'CCDC 2291454'
loop_
_audit_author_name
_audit_author_address
'Rodolphe Jazzar'
;university of california san diego
United States of America
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 N2 Se, C6 H6'
_chemical_formula_sum            'C36 H50 N2 Se'
_chemical_formula_weight         589.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.0929 2.2259 '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                   15.9260(9)
_cell_length_b                   15.8347(8)
_cell_length_c                   14.3550(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.049(2)
_cell_angle_gamma                90
_cell_volume                     3252.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1796 before and 0.0953 after correction.
The Ratio of minimum to maximum transmission is 0.7627.
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    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            70350
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker Photon III Area Detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'CPAD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4969
_reflns_number_total             5970
_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 (Bruker, 2019)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+2.1860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
1.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23), C1S(H1S), C2S(H2S),
 C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
1.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29B,H29A,H29C), C30(H30A,
 H30B,H30C)
;
_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
Se1 Se 0.66975(2) 0.24560(2) 0.80124(2) 0.01810(8) Uani 1 1 d . . . . .
N002 N 0.63814(11) 0.33094(9) 0.61850(12) 0.0152(3) Uani 1 1 d . . . . .
N003 N 0.77837(11) 0.25472(9) 0.69266(12) 0.0145(3) Uani 1 1 d . . . . .
C1 C 0.69775(13) 0.27974(11) 0.69459(15) 0.0147(4) Uani 1 1 d . . . . .
C2 C 0.65799(13) 0.38845(12) 0.54838(15) 0.0183(4) Uani 1 1 d . . . . .
H2A H 0.608893 0.430640 0.522012 0.022 Uiso 1 1 calc R U . . .
H2B H 0.654220 0.355702 0.489568 0.022 Uiso 1 1 calc R U . . .
C3 C 0.75248(13) 0.43451(12) 0.59544(16) 0.0188(4) Uani 1 1 d . . . . .
H3A H 0.741623 0.494213 0.579553 0.023 Uiso 1 1 calc R U . . .
H3B H 0.780047 0.428545 0.670249 0.023 Uiso 1 1 calc R U . . .
C4 C 0.82238(14) 0.40257(12) 0.55695(17) 0.0224(5) Uani 1 1 d . . . . .
H4A H 0.791873 0.402299 0.481748 0.027 Uiso 1 1 calc R U . . .
H4B H 0.873812 0.442356 0.578646 0.027 Uiso 1 1 calc R U . . .
C5 C 0.86241(14) 0.31484(13) 0.59430(17) 0.0224(4) Uani 1 1 d . . . . .
H5A H 0.888530 0.293716 0.549189 0.027 Uiso 1 1 calc R U . . .
H5B H 0.913354 0.320026 0.663338 0.027 Uiso 1 1 calc R U . . .
C6 C 0.79348(14) 0.24975(11) 0.59780(16) 0.0182(4) Uani 1 1 d . . . . .
H6A H 0.733965 0.257429 0.537571 0.022 Uiso 1 1 calc R U . . .
H6B H 0.816198 0.193744 0.593476 0.022 Uiso 1 1 calc R U . . .
C7 C 0.54224(13) 0.33840(12) 0.60382(15) 0.0168(4) Uani 1 1 d . . . . .
C8 C 0.47591(14) 0.28121(12) 0.53701(16) 0.0201(4) Uani 1 1 d . . . . .
C9 C 0.38288(14) 0.29359(13) 0.51773(17) 0.0246(5) Uani 1 1 d . . . . .
H9 H 0.337431 0.256061 0.474808 0.030 Uiso 1 1 calc R U . . .
C10 C 0.35720(14) 0.36041(13) 0.56116(17) 0.0256(5) Uani 1 1 d . . . . .
H10 H 0.294779 0.367743 0.546908 0.031 Uiso 1 1 calc R U . . .
C11 C 0.42388(14) 0.41673(13) 0.62596(17) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.405646 0.461580 0.654758 0.028 Uiso 1 1 calc R U . . .
C12 C 0.51796(14) 0.40709(12) 0.64861(15) 0.0184(4) Uani 1 1 d . . . . .
C13 C 0.50211(15) 0.20753(12) 0.48728(17) 0.0245(5) Uani 1 1 d . . . . .
H13 H 0.567779 0.214606 0.501498 0.029 Uiso 1 1 calc R U . . .
C14 C 0.49384(19) 0.12404(14) 0.5364(2) 0.0398(6) Uani 1 1 d . . . . .
H14A H 0.429596 0.114141 0.520937 0.060 Uiso 1 1 calc R U . . .
H14B H 0.530565 0.126888 0.610130 0.060 Uiso 1 1 calc R U . . .
H14C H 0.516183 0.078731 0.508789 0.060 Uiso 1 1 calc R U . . .
C15 C 0.44457(17) 0.20451(14) 0.36996(18) 0.0331(5) Uani 1 1 d . . . . .
H15A H 0.466500 0.159197 0.341955 0.050 Uiso 1 1 calc R U . . .
H15B H 0.450949 0.257049 0.340311 0.050 Uiso 1 1 calc R U . . .
H15C H 0.380019 0.195373 0.353705 0.050 Uiso 1 1 calc R U . . .
C16 C 0.58972(14) 0.47055(12) 0.71836(16) 0.0211(4) Uani 1 1 d . . . . .
H16 H 0.651186 0.452359 0.725849 0.025 Uiso 1 1 calc R U . . .
C17 C 0.59401(17) 0.47421(15) 0.82667(17) 0.0309(5) Uani 1 1 d . . . . .
H17A H 0.534313 0.491294 0.821597 0.046 Uiso 1 1 calc R U . . .
H17B H 0.640770 0.514222 0.868227 0.046 Uiso 1 1 calc R U . . .
H17C H 0.609655 0.419413 0.858288 0.046 Uiso 1 1 calc R U . . .
C18 C 0.57042(16) 0.55841(13) 0.66843(18) 0.0302(5) Uani 1 1 d . . . . .
H18A H 0.566806 0.554755 0.600006 0.045 Uiso 1 1 calc R U . . .
H18B H 0.620077 0.596096 0.709790 0.045 Uiso 1 1 calc R U . . .
H18C H 0.512306 0.579396 0.664209 0.045 Uiso 1 1 calc R U . . .
C19 C 0.84858(13) 0.20921(12) 0.78005(15) 0.0160(4) Uani 1 1 d . . . . .
C20 C 0.84731(14) 0.12038(12) 0.77734(16) 0.0205(4) Uani 1 1 d . . . . .
C21 C 0.92183(15) 0.07773(13) 0.85541(17) 0.0256(5) Uani 1 1 d . . . . .
H21 H 0.923177 0.019027 0.854785 0.031 Uiso 1 1 calc R U . . .
C22 C 0.99347(15) 0.12106(15) 0.93340(18) 0.0293(5) Uani 1 1 d . . . . .
H22 H 1.042818 0.091469 0.984135 0.035 Uiso 1 1 calc R U . . .
C23 C 0.99214(14) 0.20825(14) 0.93640(17) 0.0259(5) Uani 1 1 d . . . . .
H23 H 1.040031 0.236683 0.990315 0.031 Uiso 1 1 calc R U . . .
C24 C 0.91988(14) 0.25457(12) 0.85961(16) 0.0195(4) Uani 1 1 d . . . . .
C25 C 0.76757(15) 0.06995(12) 0.69670(17) 0.0230(5) Uani 1 1 d . . . . .
H25 H 0.721808 0.110045 0.649421 0.028 Uiso 1 1 calc R U . . .
C26 C 0.71841(16) 0.01656(13) 0.74763(18) 0.0292(5) Uani 1 1 d . . . . .
H26A H 0.666358 -0.012573 0.694927 0.044 Uiso 1 1 calc R U . . .
H26B H 0.696522 0.052750 0.785978 0.044 Uiso 1 1 calc R U . . .
H26C H 0.761674 -0.023827 0.793768 0.044 Uiso 1 1 calc R U . . .
C27 C 0.79976(18) 0.01288(14) 0.63200(19) 0.0341(6) Uani 1 1 d . . . . .
H27A H 0.844342 -0.027405 0.676582 0.051 Uiso 1 1 calc R U . . .
H27B H 0.828207 0.046781 0.598216 0.051 Uiso 1 1 calc R U . . .
H27C H 0.746837 -0.016389 0.580773 0.051 Uiso 1 1 calc R U . . .
C28 C 0.92001(14) 0.35019(13) 0.86780(16) 0.0225(5) Uani 1 1 d . . . . .
H28 H 0.868735 0.371636 0.804230 0.027 Uiso 1 1 calc R U . . .
C29 C 0.90110(17) 0.37783(14) 0.95905(17) 0.0294(5) Uani 1 1 d . . . . .
H29B H 0.899454 0.438377 0.961334 0.044 Uiso 1 1 calc R U . . .
H29A H 0.949886 0.357015 1.022573 0.044 Uiso 1 1 calc R U . . .
H29C H 0.842119 0.355440 0.950445 0.044 Uiso 1 1 calc R U . . .
C30 C 1.01077(16) 0.38979(15) 0.87584(19) 0.0337(6) Uani 1 1 d . . . . .
H30A H 1.006391 0.450191 0.877456 0.051 Uiso 1 1 calc R U . . .
H30B H 1.020434 0.373318 0.816918 0.051 Uiso 1 1 calc R U . . .
H30C H 1.062323 0.370658 0.938194 0.051 Uiso 1 1 calc R U . . .
C1S C 0.1487(2) 0.23306(17) 0.2351(2) 0.0460(7) Uani 1 1 d . . . . .
H1S H 0.138889 0.179462 0.254921 0.055 Uiso 1 1 calc R U . . .
C2S C 0.20181(18) 0.24242(16) 0.1829(2) 0.0404(6) Uani 1 1 d . . . . .
H2S H 0.228114 0.195323 0.167251 0.048 Uiso 1 1 calc R U . . .
C3S C 0.21634(18) 0.3204(2) 0.1538(2) 0.0486(7) Uani 1 1 d . . . . .
H3S H 0.252283 0.326656 0.117767 0.058 Uiso 1 1 calc R U . . .
C4S C 0.1782(2) 0.39011(18) 0.1773(2) 0.0566(9) Uani 1 1 d . . . . .
H4S H 0.188561 0.443510 0.157390 0.068 Uiso 1 1 calc R U . . .
C5S C 0.12459(19) 0.38114(18) 0.2303(2) 0.0528(8) Uani 1 1 d . . . . .
H5S H 0.098909 0.428277 0.246780 0.063 Uiso 1 1 calc R U . . .
C6S C 0.10958(19) 0.30205(19) 0.2586(2) 0.0492(7) Uani 1 1 d . . . . .
H6S H 0.072895 0.295138 0.293627 0.059 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
Se1 C1 1.8532(19) . ?
N002 C1 1.357(2) . ?
N002 C2 1.491(2) . ?
N002 C7 1.452(2) . ?
N003 C1 1.356(2) . ?
N003 C6 1.485(2) . ?
N003 C19 1.453(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.536(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.530(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.524(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.523(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.402(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.519(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(3) . ?
C12 C16 1.521(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.531(3) . ?
C13 C15 1.524(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.527(3) . ?
C16 C18 1.533(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.407(3) . ?
C19 C24 1.404(3) . ?
C20 C21 1.397(3) . ?
C20 C25 1.516(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.401(3) . ?
C24 C28 1.519(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.538(3) . ?
C25 C27 1.536(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.531(3) . ?
C28 C30 1.533(3) . ?
C29 H29B 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C1S H1S 0.9300 . ?
C1S C2S 1.362(4) . ?
C1S C6S 1.371(4) . ?
C2S H2S 0.9300 . ?
C2S C3S 1.356(4) . ?
C3S H3S 0.9300 . ?
C3S C4S 1.371(4) . ?
C4S H4S 0.9300 . ?
C4S C5S 1.379(4) . ?
C5S H5S 0.9300 . ?
C5S C6S 1.369(4) . ?
C6S H6S 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N002 C2 128.89(16) . . ?
C1 N002 C7 119.01(15) . . ?
C7 N002 C2 111.95(14) . . ?
C1 N003 C6 124.79(16) . . ?
C1 N003 C19 120.26(16) . . ?
C19 N003 C6 113.09(15) . . ?
N002 C1 Se1 120.15(14) . . ?
N003 C1 Se1 120.35(14) . . ?
N003 C1 N002 119.49(17) . . ?
N002 C2 H2A 108.1 . . ?
N002 C2 H2B 108.1 . . ?
N002 C2 C3 116.77(16) . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.32(16) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 C3 115.64(16) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 C4 115.61(17) . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
N003 C6 C5 113.81(16) . . ?
N003 C6 H6A 108.8 . . ?
N003 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 N002 118.38(17) . . ?
C12 C7 N002 118.76(17) . . ?
C12 C7 C8 122.56(18) . . ?
C7 C8 C13 122.52(18) . . ?
C9 C8 C7 117.39(19) . . ?
C9 C8 C13 120.09(18) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.37(19) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.93(19) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C16 122.40(17) . . ?
C11 C12 C7 117.55(18) . . ?
C11 C12 C16 120.05(18) . . ?
C8 C13 H13 107.6 . . ?
C8 C13 C14 110.50(19) . . ?
C8 C13 C15 112.80(17) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 110.49(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.7 . . ?
C12 C16 C17 112.34(17) . . ?
C12 C16 C18 110.69(16) . . ?
C17 C16 H16 107.7 . . ?
C17 C16 C18 110.60(17) . . ?
C18 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N003 118.40(17) . . ?
C24 C19 N003 119.30(17) . . ?
C24 C19 C20 122.05(18) . . ?
C19 C20 C25 122.99(18) . . ?
C21 C20 C19 117.7(2) . . ?
C21 C20 C25 119.31(18) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(2) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C28 123.11(18) . . ?
C23 C24 C19 117.62(19) . . ?
C23 C24 C28 119.23(19) . . ?
C20 C25 H25 107.8 . . ?
C20 C25 C26 110.92(17) . . ?
C20 C25 C27 112.42(18) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 109.80(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.5 . . ?
C24 C28 C29 110.93(17) . . ?
C24 C28 C30 112.51(18) . . ?
C29 C28 H28 107.5 . . ?
C29 C28 C30 110.60(18) . . ?
C30 C28 H28 107.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29B C29 H29A 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2S C1S H1S 119.8 . . ?
C2S C1S C6S 120.5(3) . . ?
C6S C1S H1S 119.8 . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S C1S 120.0(3) . . ?
C3S C2S H2S 120.0 . . ?
C2S C3S H3S 119.9 . . ?
C2S C3S C4S 120.2(3) . . ?
C4S C3S H3S 119.9 . . ?
C3S C4S H4S 120.0 . . ?
C3S C4S C5S 120.1(3) . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.4 . . ?
C6S C5S C4S 119.3(3) . . ?
C6S C5S H5S 120.4 . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S C1S 119.9(3) . . ?
C5S C6S H6S 120.0 . . ?

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
N002 C2 C3 C4 108.64(19) . . . . ?
N002 C7 C8 C9 -175.12(17) . . . . ?
N002 C7 C8 C13 5.5(3) . . . . ?
N002 C7 C12 C11 174.62(17) . . . . ?
N002 C7 C12 C16 -4.5(3) . . . . ?
N003 C19 C20 C21 172.19(17) . . . . ?
N003 C19 C20 C25 -10.3(3) . . . . ?
N003 C19 C24 C23 -172.87(17) . . . . ?
N003 C19 C24 C28 9.4(3) . . . . ?
C1 N002 C2 C3 -36.7(3) . . . . ?
C1 N002 C7 C8 -88.9(2) . . . . ?
C1 N002 C7 C12 97.3(2) . . . . ?
C1 N003 C6 C5 111.5(2) . . . . ?
C1 N003 C19 C20 93.8(2) . . . . ?
C1 N003 C19 C24 -91.7(2) . . . . ?
C2 N002 C1 Se1 157.11(15) . . . . ?
C2 N002 C1 N003 -22.0(3) . . . . ?
C2 N002 C7 C8 95.2(2) . . . . ?
C2 N002 C7 C12 -78.6(2) . . . . ?
C2 C3 C4 C5 -70.2(2) . . . . ?
C3 C4 C5 C6 39.8(3) . . . . ?
C4 C5 C6 N003 -82.2(2) . . . . ?
C6 N003 C1 Se1 156.15(13) . . . . ?
C6 N003 C1 N002 -24.7(3) . . . . ?
C6 N003 C19 C20 -71.4(2) . . . . ?
C6 N003 C19 C24 103.1(2) . . . . ?
C7 N002 C1 Se1 -18.0(2) . . . . ?
C7 N002 C1 N003 162.86(16) . . . . ?
C7 N002 C2 C3 138.65(17) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C7 C8 C13 C14 108.1(2) . . . . ?
C7 C8 C13 C15 -127.6(2) . . . . ?
C7 C12 C16 C17 -120.4(2) . . . . ?
C7 C12 C16 C18 115.5(2) . . . . ?
C8 C7 C12 C11 1.1(3) . . . . ?
C8 C7 C12 C16 -178.05(18) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C8 C13 C14 -71.2(2) . . . . ?
C9 C8 C13 C15 53.0(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C10 C11 C12 C16 178.90(19) . . . . ?
C11 C12 C16 C17 60.5(2) . . . . ?
C11 C12 C16 C18 -63.7(2) . . . . ?
C12 C7 C8 C9 -1.6(3) . . . . ?
C12 C7 C8 C13 179.09(18) . . . . ?
C13 C8 C9 C10 -179.40(19) . . . . ?
C19 N003 C1 Se1 -7.2(2) . . . . ?
C19 N003 C1 N002 171.95(16) . . . . ?
C19 N003 C6 C5 -84.08(19) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C19 C20 C25 C26 -116.2(2) . . . . ?
C19 C20 C25 C27 120.4(2) . . . . ?
C19 C24 C28 C29 109.0(2) . . . . ?
C19 C24 C28 C30 -126.5(2) . . . . ?
C20 C19 C24 C23 1.4(3) . . . . ?
C20 C19 C24 C28 -176.34(18) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C21 C20 C25 C26 61.3(2) . . . . ?
C21 C20 C25 C27 -62.1(2) . . . . ?
C21 C22 C23 C24 -1.6(3) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C22 C23 C24 C28 178.32(19) . . . . ?
C23 C24 C28 C29 -68.7(2) . . . . ?
C23 C24 C28 C30 55.8(3) . . . . ?
C24 C19 C20 C21 -2.1(3) . . . . ?
C24 C19 C20 C25 175.42(18) . . . . ?
C25 C20 C21 C22 -176.64(19) . . . . ?
C1S C2S C3S C4S 0.4(4) . . . . ?
C2S C1S C6S C5S -0.6(4) . . . . ?
C2S C3S C4S C5S -0.2(4) . . . . ?
C3S C4S C5S C6S -0.4(4) . . . . ?
C4S C5S C6S C1S 0.8(4) . . . . ?
C6S C1S C2S C3S 0.0(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_2c
_database_code_depnum_ccdc_archive 'CCDC 2291452'
loop_
_audit_author_name
_audit_author_address
'Rodolphe Jazzar'
;university of california san diego
United States of America
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H59 N3, C6 H6'
_chemical_formula_sum            'C47 H65 N3'
_chemical_formula_weight         672.02
_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'

_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                   10.1396(4)
_cell_length_b                   20.3171(8)
_cell_length_c                   19.4251(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.0250(10)
_cell_angle_gamma                90
_cell_volume                     3940.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.998
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1687 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.8335.
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    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55840
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.724
_diffrn_reflns_theta_min         2.656
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker Photon III Area Detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'CPAD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5678
_reflns_number_total             7503
_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 (Bruker, 2019)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+1.4444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C17-C18A \\sim C17-C18
 with sigma of 0.02
 C17-C19A \\sim C17-C19
 with sigma of 0.02
2. Others
 Sof(H17A)=Sof(C18)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=1-FVAR(1)
 Sof(H17)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C18A)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C009(H009), C14(H14), C17(H17), C17(H17A), C26(H26), C31(H31), C33(H33),
 C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C30(H30A,
 H30B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B),
 C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C22(H22), C23(H23), C24(H24), C1S(H1S),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
3.d Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C00S(H00D,H00E,H00F), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C19A(H19A,H19B,H19C),
 C18A(H18A,H18B,H18C), C18(H18D,H18E,H18F), C19(H19D,H19E,H19F)
;
_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
N1 N 0.08678(12) 0.74682(6) 0.42123(6) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.24659(12) 0.66213(6) 0.46373(6) 0.0162(3) Uani 1 1 d . . . . .
N3 N 0.37886(12) 0.76633(6) 0.34829(6) 0.0183(3) Uani 1 1 d . . . . .
C00Y C 0.64777(16) 0.71213(8) 0.54927(8) 0.0238(4) Uani 1 1 d . . . . .
H00A H 0.721847 0.682097 0.558424 0.036 Uiso 1 1 calc R U . . .
H00B H 0.660939 0.747152 0.582942 0.036 Uiso 1 1 calc R U . . .
H00C H 0.641947 0.730076 0.503121 0.036 Uiso 1 1 calc R U . . .
C00S C 0.53384(17) 0.64403(8) 0.62753(8) 0.0245(4) Uani 1 1 d . . . . .
H00D H 0.453555 0.620524 0.631862 0.037 Uiso 1 1 calc R U . . .
H00E H 0.549701 0.677799 0.662556 0.037 Uiso 1 1 calc R U . . .
H00F H 0.608199 0.614079 0.633706 0.037 Uiso 1 1 calc R U . . .
C1 C 0.21635(14) 0.71891(7) 0.42208(7) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.30408(15) 0.74686(7) 0.38821(7) 0.0175(3) Uani 1 1 d . . . . .
C3 C -0.03382(15) 0.70525(7) 0.40103(8) 0.0188(3) Uani 1 1 d . . . . .
H3A H -0.016083 0.674728 0.365339 0.023 Uiso 1 1 calc R U . . .
H3B H -0.106590 0.733560 0.379665 0.023 Uiso 1 1 calc R U . . .
C4 C -0.08305(15) 0.66519(7) 0.45869(8) 0.0204(3) Uani 1 1 d . . . . .
H4A H -0.070237 0.691646 0.500896 0.025 Uiso 1 1 calc R U . . .
H4B H -0.178610 0.658203 0.444776 0.025 Uiso 1 1 calc R U . . .
C5 C -0.01686(16) 0.59805(7) 0.47683(8) 0.0221(3) Uani 1 1 d . . . . .
H5A H -0.082564 0.568831 0.491323 0.026 Uiso 1 1 calc R U . . .
H5B H 0.007868 0.579674 0.434776 0.026 Uiso 1 1 calc R U . . .
C6 C 0.10767(16) 0.59886(7) 0.53423(8) 0.0223(3) Uani 1 1 d . . . . .
H6A H 0.079086 0.598858 0.579362 0.027 Uiso 1 1 calc R U . . .
H6B H 0.157980 0.558709 0.530977 0.027 Uiso 1 1 calc R U . . .
C7 C 0.19998(15) 0.65729(7) 0.53106(7) 0.0186(3) Uani 1 1 d . . . . .
H7A H 0.152915 0.697419 0.538903 0.022 Uiso 1 1 calc R U . . .
H7B H 0.276938 0.653366 0.568256 0.022 Uiso 1 1 calc R U . . .
C8 C 0.07295(14) 0.81447(7) 0.39773(7) 0.0174(3) Uani 1 1 d . . . . .
C009 C 0.51791(15) 0.67555(7) 0.55456(7) 0.0193(3) Uani 1 1 d . . . . .
H009 H 0.445203 0.707866 0.550369 0.023 Uiso 1 1 calc R U . . .
C9 C 0.04062(15) 0.83038(7) 0.32601(8) 0.0205(3) Uani 1 1 d . . . . .
C10 C 0.01942(16) 0.89621(8) 0.30760(9) 0.0268(4) Uani 1 1 d . . . . .
H10 H -0.003669 0.907340 0.260601 0.032 Uiso 1 1 calc R U . . .
C11 C 0.03178(17) 0.94541(8) 0.35730(9) 0.0299(4) Uani 1 1 d . . . . .
H11 H 0.016070 0.989033 0.343806 0.036 Uiso 1 1 calc R U . . .
C12 C 0.06774(16) 0.92945(8) 0.42739(9) 0.0265(4) Uani 1 1 d . . . . .
H12 H 0.078397 0.962825 0.460665 0.032 Uiso 1 1 calc R U . . .
C13 C 0.08814(15) 0.86445(7) 0.44885(8) 0.0212(3) Uani 1 1 d . . . . .
C14 C 0.02468(16) 0.77906(8) 0.26764(8) 0.0227(3) Uani 1 1 d . . . . .
H14 H 0.052377 0.736346 0.288763 0.027 Uiso 1 1 calc R U . . .
C15 C -0.12206(17) 0.77327(9) 0.23146(9) 0.0327(4) Uani 1 1 d . . . . .
H15A H -0.176875 0.762523 0.265495 0.049 Uiso 1 1 calc R U . . .
H15B H -0.130018 0.739269 0.196668 0.049 Uiso 1 1 calc R U . . .
H15C H -0.151041 0.814406 0.209602 0.049 Uiso 1 1 calc R U . . .
C16 C 0.11329(18) 0.79427(9) 0.21300(8) 0.0305(4) Uani 1 1 d . . . . .
H16A H 0.089150 0.836404 0.192191 0.046 Uiso 1 1 calc R U . . .
H16B H 0.100506 0.760941 0.177435 0.046 Uiso 1 1 calc R U . . .
H16C H 0.205564 0.794977 0.235248 0.046 Uiso 1 1 calc R U . . .
C17 C 0.12381(18) 0.84834(8) 0.52610(8) 0.0294(4) Uani 1 1 d D . . . .
H17 H 0.170144 0.805822 0.530509 0.035 Uiso 0.805(3) 1 calc R U P A 1
H17A H 0.083288 0.804529 0.525767 0.035 Uiso 0.195(3) 1 calc R U P A 2
C20 C 0.35698(15) 0.62220(7) 0.45135(7) 0.0161(3) Uani 1 1 d . . . . .
C21 C 0.48295(15) 0.62529(7) 0.49574(7) 0.0181(3) Uani 1 1 d . . . . .
C22 C 0.58267(16) 0.58134(7) 0.48370(8) 0.0208(3) Uani 1 1 d . . . . .
H22 H 0.664371 0.581113 0.514113 0.025 Uiso 1 1 calc R U . . .
C23 C 0.56304(16) 0.53842(7) 0.42804(8) 0.0225(3) Uani 1 1 d . . . . .
H23 H 0.630688 0.509493 0.421238 0.027 Uiso 1 1 calc R U . . .
C24 C 0.44220(16) 0.53854(7) 0.38227(8) 0.0211(3) Uani 1 1 d . . . . .
H24 H 0.430799 0.510977 0.343465 0.025 Uiso 1 1 calc R U . . .
C25 C 0.33748(15) 0.57914(7) 0.39324(7) 0.0183(3) Uani 1 1 d . . . . .
C26 C 0.20583(16) 0.57624(7) 0.34232(7) 0.0211(3) Uani 1 1 d . . . . .
H26 H 0.142703 0.605361 0.360348 0.025 Uiso 1 1 calc R U . . .
C27 C 0.22096(18) 0.60187(9) 0.26990(8) 0.0299(4) Uani 1 1 d . . . . .
H27A H 0.255141 0.646027 0.274016 0.045 Uiso 1 1 calc R U . . .
H27B H 0.135247 0.601515 0.239718 0.045 Uiso 1 1 calc R U . . .
H27C H 0.281957 0.574134 0.250590 0.045 Uiso 1 1 calc R U . . .
C28 C 0.14575(18) 0.50687(8) 0.33766(9) 0.0297(4) Uani 1 1 d . . . . .
H28A H 0.201731 0.477766 0.316520 0.045 Uiso 1 1 calc R U . . .
H28B H 0.057762 0.507950 0.309765 0.045 Uiso 1 1 calc R U . . .
H28C H 0.140088 0.491423 0.383755 0.045 Uiso 1 1 calc R U . . .
C29 C 0.46236(15) 0.82681(7) 0.36549(7) 0.0174(3) Uani 1 1 d . . . . .
C30 C 0.60710(15) 0.80951(7) 0.36029(8) 0.0201(3) Uani 1 1 d . . . . .
H30A H 0.610909 0.792385 0.314061 0.024 Uiso 1 1 calc R U . . .
H30B H 0.639896 0.775724 0.394267 0.024 Uiso 1 1 calc R U . . .
C31 C 0.69571(16) 0.87106(7) 0.37405(8) 0.0221(3) Uani 1 1 d . . . . .
H31 H 0.788627 0.859574 0.371546 0.026 Uiso 1 1 calc R U . . .
C32 C 0.68807(16) 0.89839(8) 0.44657(8) 0.0243(4) Uani 1 1 d . . . . .
H32A H 0.744690 0.937007 0.455593 0.029 Uiso 1 1 calc R U . . .
H32B H 0.720199 0.865625 0.481841 0.029 Uiso 1 1 calc R U . . .
C33 C 0.54338(16) 0.91669(7) 0.45073(8) 0.0232(4) Uani 1 1 d . . . . .
H33 H 0.539067 0.934482 0.497174 0.028 Uiso 1 1 calc R U . . .
C34 C 0.45529(15) 0.85505(7) 0.43769(7) 0.0198(3) Uani 1 1 d . . . . .
H34A H 0.485808 0.822360 0.473297 0.024 Uiso 1 1 calc R U . . .
H34B H 0.363348 0.866258 0.440409 0.024 Uiso 1 1 calc R U . . .
C35 C 0.41169(16) 0.87883(7) 0.30965(8) 0.0217(3) Uani 1 1 d . . . . .
H35A H 0.414926 0.861257 0.263542 0.026 Uiso 1 1 calc R U . . .
H35B H 0.319460 0.890001 0.311731 0.026 Uiso 1 1 calc R U . . .
C36 C 0.49948(16) 0.94076(8) 0.32232(8) 0.0233(3) Uani 1 1 d . . . . .
H36 H 0.466983 0.973876 0.286708 0.028 Uiso 1 1 calc R U . . .
C37 C 0.64517(16) 0.92310(8) 0.31854(8) 0.0237(4) Uani 1 1 d . . . . .
H37A H 0.650703 0.906131 0.272450 0.028 Uiso 1 1 calc R U . . .
H37B H 0.700724 0.962161 0.326508 0.028 Uiso 1 1 calc R U . . .
C38 C 0.49208(17) 0.96828(8) 0.39488(8) 0.0258(4) Uani 1 1 d . . . . .
H38A H 0.400222 0.979734 0.397507 0.031 Uiso 1 1 calc R U . . .
H38B H 0.546109 1.007828 0.403109 0.031 Uiso 1 1 calc R U . . .
C19A C 0.2213(2) 0.90068(10) 0.56560(10) 0.0284(6) Uani 0.805(3) 1 d D . P A 1
H19A H 0.294105 0.907843 0.540800 0.043 Uiso 0.805(3) 1 calc R U P A 1
H19B H 0.255845 0.885146 0.611907 0.043 Uiso 0.805(3) 1 calc R U P A 1
H19C H 0.174050 0.941258 0.568407 0.043 Uiso 0.805(3) 1 calc R U P A 1
C18A C 0.0030(2) 0.84175(12) 0.55782(11) 0.0298(6) Uani 0.805(3) 1 d D . P A 1
H18A H -0.045353 0.882592 0.553390 0.045 Uiso 0.805(3) 1 calc R U P A 1
H18B H 0.028296 0.830796 0.606397 0.045 Uiso 0.805(3) 1 calc R U P A 1
H18C H -0.052903 0.807541 0.534370 0.045 Uiso 0.805(3) 1 calc R U P A 1
C18 C 0.0302(10) 0.8883(5) 0.5771(4) 0.031(2) Uani 0.195(3) 1 d D . P A 2
H18D H 0.066116 0.931538 0.587652 0.046 Uiso 0.195(3) 1 calc R U P A 2
H18E H 0.031716 0.864180 0.619698 0.046 Uiso 0.195(3) 1 calc R U P A 2
H18F H -0.060454 0.891763 0.552704 0.046 Uiso 0.195(3) 1 calc R U P A 2
C19 C 0.2481(8) 0.8348(4) 0.5661(4) 0.027(2) Uani 0.195(3) 1 d D . P A 2
H19D H 0.288988 0.798867 0.545547 0.041 Uiso 0.195(3) 1 calc R U P A 2
H19E H 0.237062 0.823054 0.612666 0.041 Uiso 0.195(3) 1 calc R U P A 2
H19F H 0.304198 0.873012 0.567856 0.041 Uiso 0.195(3) 1 calc R U P A 2
C1S C 0.5423(2) 0.66312(10) 0.22095(11) 0.0459(5) Uani 1 1 d . . . . .
H1S H 0.467007 0.689440 0.220138 0.055 Uiso 1 1 calc R U . . .
C2S C 0.5840(2) 0.64672(11) 0.15960(11) 0.0525(6) Uani 1 1 d . . . . .
H2S H 0.536051 0.661534 0.117237 0.063 Uiso 1 1 calc R U . . .
C3S C 0.6961(2) 0.60855(11) 0.16042(10) 0.0519(6) Uani 1 1 d . . . . .
H3S H 0.724900 0.598077 0.118852 0.062 Uiso 1 1 calc R U . . .
C4S C 0.7655(2) 0.58590(10) 0.22319(11) 0.0453(5) Uani 1 1 d . . . . .
H4S H 0.841446 0.560060 0.224081 0.054 Uiso 1 1 calc R U . . .
C5S C 0.7225(2) 0.60147(9) 0.28479(9) 0.0373(4) Uani 1 1 d . . . . .
H5S H 0.768461 0.585429 0.327072 0.045 Uiso 1 1 calc R U . . .
C6S C 0.6121(2) 0.64058(9) 0.28363(10) 0.0369(5) Uani 1 1 d . . . . .
H6S H 0.584268 0.651900 0.325231 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.4284(18) . ?
N1 C3 1.4818(18) . ?
N1 C8 1.4475(18) . ?
N2 C1 1.4117(18) . ?
N2 C7 1.4693(17) . ?
N2 C20 1.4361(18) . ?
N3 C2 1.2399(18) . ?
N3 C29 1.4966(18) . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Y C009 1.531(2) . ?
C00S H00D 0.9600 . ?
C00S H00E 0.9600 . ?
C00S H00F 0.9600 . ?
C00S C009 1.538(2) . ?
C1 C2 1.323(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5366(19) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.534(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.532(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.520(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.412(2) . ?
C8 C13 1.410(2) . ?
C009 H009 0.9800 . ?
C009 C21 1.527(2) . ?
C9 C10 1.391(2) . ?
C9 C14 1.528(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(2) . ?
C13 C17 1.517(2) . ?
C14 H14 0.9800 . ?
C14 C15 1.535(2) . ?
C14 C16 1.537(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 C19A 1.560(3) . ?
C17 C18A 1.470(3) . ?
C17 C18 1.693(8) . ?
C17 C19 1.388(8) . ?
C20 C21 1.413(2) . ?
C20 C25 1.415(2) . ?
C21 C22 1.399(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(2) . ?
C25 C26 1.518(2) . ?
C26 H26 0.9800 . ?
C26 C27 1.533(2) . ?
C26 C28 1.532(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.530(2) . ?
C29 C34 1.5285(19) . ?
C29 C35 1.537(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.536(2) . ?
C31 H31 0.9800 . ?
C31 C32 1.529(2) . ?
C31 C37 1.533(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.529(2) . ?
C33 H33 0.9800 . ?
C33 C34 1.533(2) . ?
C33 C38 1.533(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.536(2) . ?
C36 H36 0.9800 . ?
C36 C37 1.534(2) . ?
C36 C38 1.530(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C1S H1S 0.9300 . ?
C1S C2S 1.373(3) . ?
C1S C6S 1.376(3) . ?
C2S H2S 0.9300 . ?
C2S C3S 1.374(3) . ?
C3S H3S 0.9300 . ?
C3S C4S 1.376(3) . ?
C4S H4S 0.9300 . ?
C4S C5S 1.379(3) . ?
C5S H5S 0.9300 . ?
C5S C6S 1.370(3) . ?
C6S H6S 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C3 119.45(11) . . ?
C1 N1 C8 114.77(11) . . ?
C8 N1 C3 115.31(11) . . ?
C1 N2 C7 119.57(11) . . ?
C1 N2 C20 117.61(11) . . ?
C20 N2 C7 119.48(11) . . ?
C2 N3 C29 120.39(12) . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C009 C00Y H00A 109.5 . . ?
C009 C00Y H00B 109.5 . . ?
C009 C00Y H00C 109.5 . . ?
H00D C00S H00E 109.5 . . ?
H00D C00S H00F 109.5 . . ?
H00E C00S H00F 109.5 . . ?
C009 C00S H00D 109.5 . . ?
C009 C00S H00E 109.5 . . ?
C009 C00S H00F 109.5 . . ?
N2 C1 N1 116.01(12) . . ?
C2 C1 N1 121.37(13) . . ?
C2 C1 N2 122.55(13) . . ?
N3 C2 C1 170.13(15) . . ?
N1 C3 H3A 107.9 . . ?
N1 C3 H3B 107.9 . . ?
N1 C3 C4 117.82(12) . . ?
H3A C3 H3B 107.2 . . ?
C4 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
C3 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 C3 116.99(12) . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C4 115.46(13) . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.47(12) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
N2 C7 C6 112.59(12) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 N1 121.45(13) . . ?
C13 C8 N1 117.97(13) . . ?
C13 C8 C9 120.55(13) . . ?
C00Y C009 C00S 108.09(13) . . ?
C00Y C009 H009 108.2 . . ?
C00S C009 H009 108.2 . . ?
C21 C009 C00Y 111.38(12) . . ?
C21 C009 C00S 112.62(12) . . ?
C21 C009 H009 108.2 . . ?
C8 C9 C14 123.53(13) . . ?
C10 C9 C8 118.20(14) . . ?
C10 C9 C14 118.26(14) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.68(15) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.62(15) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.16(15) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C17 121.29(13) . . ?
C12 C13 C8 118.74(14) . . ?
C12 C13 C17 119.96(14) . . ?
C9 C14 H14 107.9 . . ?
C9 C14 C15 111.15(13) . . ?
C9 C14 C16 112.10(13) . . ?
C15 C14 H14 107.9 . . ?
C15 C14 C16 109.62(13) . . ?
C16 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17 107.7 . . ?
C13 C17 H17A 99.3 . . ?
C13 C17 C19A 111.17(15) . . ?
C13 C17 C18 114.4(3) . . ?
C19A C17 H17 107.7 . . ?
C18A C17 C13 111.20(15) . . ?
C18A C17 H17 107.7 . . ?
C18A C17 C19A 111.05(15) . . ?
C18 C17 H17A 99.3 . . ?
C19 C17 C13 129.3(4) . . ?
C19 C17 H17A 99.3 . . ?
C19 C17 C18 108.3(5) . . ?
C21 C20 N2 121.40(12) . . ?
C21 C20 C25 120.03(13) . . ?
C25 C20 N2 118.57(13) . . ?
C20 C21 C009 123.63(13) . . ?
C22 C21 C009 118.12(14) . . ?
C22 C21 C20 118.21(13) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.73(15) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.65(14) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.16(14) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C26 121.93(13) . . ?
C24 C25 C20 119.02(14) . . ?
C24 C25 C26 119.06(13) . . ?
C25 C26 H26 107.4 . . ?
C25 C26 C27 111.58(13) . . ?
C25 C26 C28 111.70(13) . . ?
C27 C26 H26 107.4 . . ?
C28 C26 H26 107.4 . . ?
C28 C26 C27 111.14(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 107.97(11) . . ?
N3 C29 C34 113.46(11) . . ?
N3 C29 C35 107.48(12) . . ?
C30 C29 C35 108.54(11) . . ?
C34 C29 C30 110.23(12) . . ?
C34 C29 C35 109.03(12) . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C29 C30 C31 109.90(12) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C30 C31 H31 109.6 . . ?
C32 C31 C30 109.53(12) . . ?
C32 C31 H31 109.6 . . ?
C32 C31 C37 109.47(13) . . ?
C37 C31 C30 108.98(13) . . ?
C37 C31 H31 109.6 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 C33 109.87(13) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33 109.6 . . ?
C32 C33 C34 109.23(12) . . ?
C32 C33 C38 109.84(13) . . ?
C34 C33 H33 109.6 . . ?
C38 C33 H33 109.6 . . ?
C38 C33 C34 108.99(13) . . ?
C29 C34 C33 109.83(12) . . ?
C29 C34 H34A 109.7 . . ?
C29 C34 H34B 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C29 C35 H35A 109.7 . . ?
C29 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 C29 109.69(12) . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C35 C36 H36 109.6 . . ?
C37 C36 C35 109.67(13) . . ?
C37 C36 H36 109.6 . . ?
C38 C36 C35 109.08(12) . . ?
C38 C36 H36 109.6 . . ?
C38 C36 C37 109.36(13) . . ?
C31 C37 C36 109.53(12) . . ?
C31 C37 H37A 109.8 . . ?
C31 C37 H37B 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C33 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C36 C38 C33 109.70(12) . . ?
C36 C38 H38A 109.7 . . ?
C36 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C2S C1S H1S 120.0 . . ?
C2S C1S C6S 119.9(2) . . ?
C6S C1S H1S 120.0 . . ?
C1S C2S H2S 119.8 . . ?
C1S C2S C3S 120.4(2) . . ?
C3S C2S H2S 119.8 . . ?
C2S C3S H3S 120.2 . . ?
C2S C3S C4S 119.55(19) . . ?
C4S C3S H3S 120.2 . . ?
C3S C4S H4S 119.9 . . ?
C3S C4S C5S 120.1(2) . . ?
C5S C4S H4S 119.9 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S C4S 119.96(19) . . ?
C6S C5S H5S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S C1S 120.04(18) . . ?
C5S C6S H6S 120.0 . . ?

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 C3 C4 C5 -84.64(16) . . . . ?
N1 C8 C9 C10 175.41(13) . . . . ?
N1 C8 C9 C14 -3.2(2) . . . . ?
N1 C8 C13 C12 -176.41(13) . . . . ?
N1 C8 C13 C17 2.6(2) . . . . ?
N2 C20 C21 C009 -7.1(2) . . . . ?
N2 C20 C21 C22 175.10(12) . . . . ?
N2 C20 C25 C24 -177.68(12) . . . . ?
N2 C20 C25 C26 2.7(2) . . . . ?
N3 C29 C30 C31 177.26(11) . . . . ?
N3 C29 C34 C33 -179.93(12) . . . . ?
N3 C29 C35 C36 -176.70(11) . . . . ?
C00Y C009 C21 C20 -127.83(15) . . . . ?
C00Y C009 C21 C22 49.96(18) . . . . ?
C00S C009 C21 C20 110.54(16) . . . . ?
C00S C009 C21 C22 -71.66(17) . . . . ?
C1 N1 C3 C4 87.52(16) . . . . ?
C1 N1 C8 C9 85.46(16) . . . . ?
C1 N1 C8 C13 -96.72(15) . . . . ?
C1 N2 C7 C6 119.72(14) . . . . ?
C1 N2 C20 C21 101.83(15) . . . . ?
C1 N2 C20 C25 -78.14(16) . . . . ?
C2 N3 C29 C30 128.45(14) . . . . ?
C2 N3 C29 C34 5.97(19) . . . . ?
C2 N3 C29 C35 -114.64(15) . . . . ?
C3 N1 C1 N2 -55.55(16) . . . . ?
C3 N1 C1 C2 127.48(15) . . . . ?
C3 N1 C8 C9 -59.36(17) . . . . ?
C3 N1 C8 C13 118.46(14) . . . . ?
C3 C4 C5 C6 89.90(16) . . . . ?
C4 C5 C6 C7 -39.50(17) . . . . ?
C5 C6 C7 N2 -57.28(17) . . . . ?
C7 N2 C1 N1 -37.84(18) . . . . ?
C7 N2 C1 C2 139.09(14) . . . . ?
C7 N2 C20 C21 -57.44(18) . . . . ?
C7 N2 C20 C25 122.58(14) . . . . ?
C8 N1 C1 N2 161.19(12) . . . . ?
C8 N1 C1 C2 -15.78(19) . . . . ?
C8 N1 C3 C4 -129.40(13) . . . . ?
C8 C9 C10 C11 1.3(2) . . . . ?
C8 C9 C14 C15 110.70(16) . . . . ?
C8 C9 C14 C16 -126.23(16) . . . . ?
C8 C13 C17 C19A 142.49(15) . . . . ?
C8 C13 C17 C18A -93.23(19) . . . . ?
C8 C13 C17 C18 -133.8(4) . . . . ?
C8 C13 C17 C19 81.3(5) . . . . ?
C009 C21 C22 C23 -174.28(13) . . . . ?
C9 C8 C13 C12 1.4(2) . . . . ?
C9 C8 C13 C17 -179.56(14) . . . . ?
C9 C10 C11 C12 0.8(2) . . . . ?
C10 C9 C14 C15 -67.92(18) . . . . ?
C10 C9 C14 C16 55.16(19) . . . . ?
C10 C11 C12 C13 -1.8(2) . . . . ?
C11 C12 C13 C8 0.7(2) . . . . ?
C11 C12 C13 C17 -178.37(15) . . . . ?
C12 C13 C17 C19A -38.5(2) . . . . ?
C12 C13 C17 C18A 85.8(2) . . . . ?
C12 C13 C17 C18 45.2(5) . . . . ?
C12 C13 C17 C19 -99.8(5) . . . . ?
C13 C8 C9 C10 -2.4(2) . . . . ?
C13 C8 C9 C14 179.03(14) . . . . ?
C14 C9 C10 C11 179.94(14) . . . . ?
C20 N2 C1 N1 162.90(12) . . . . ?
C20 N2 C1 C2 -20.2(2) . . . . ?
C20 N2 C7 C6 -81.41(16) . . . . ?
C20 C21 C22 C23 3.6(2) . . . . ?
C20 C25 C26 C27 112.77(15) . . . . ?
C20 C25 C26 C28 -122.15(15) . . . . ?
C21 C20 C25 C24 2.3(2) . . . . ?
C21 C20 C25 C26 -177.31(13) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C22 C23 C24 C25 -3.1(2) . . . . ?
C23 C24 C25 C20 1.7(2) . . . . ?
C23 C24 C25 C26 -178.62(13) . . . . ?
C24 C25 C26 C27 -66.89(17) . . . . ?
C24 C25 C26 C28 58.19(17) . . . . ?
C25 C20 C21 C009 172.86(13) . . . . ?
C25 C20 C21 C22 -4.9(2) . . . . ?
C29 C30 C31 C32 58.63(16) . . . . ?
C29 C30 C31 C37 -61.10(15) . . . . ?
C29 C35 C36 C37 59.75(15) . . . . ?
C29 C35 C36 C38 -60.00(16) . . . . ?
C30 C29 C34 C33 58.84(16) . . . . ?
C30 C29 C35 C36 -60.16(15) . . . . ?
C30 C31 C32 C33 -59.94(16) . . . . ?
C30 C31 C37 C36 59.76(15) . . . . ?
C31 C32 C33 C34 60.35(16) . . . . ?
C31 C32 C33 C38 -59.14(16) . . . . ?
C32 C31 C37 C36 -60.00(16) . . . . ?
C32 C33 C34 C29 -59.56(16) . . . . ?
C32 C33 C38 C36 59.23(16) . . . . ?
C34 C29 C30 C31 -58.30(15) . . . . ?
C34 C29 C35 C36 59.93(15) . . . . ?
C34 C33 C38 C36 -60.41(16) . . . . ?
C35 C29 C30 C31 61.04(15) . . . . ?
C35 C29 C34 C33 -60.20(16) . . . . ?
C35 C36 C37 C31 -59.44(16) . . . . ?
C35 C36 C38 C33 60.28(17) . . . . ?
C37 C31 C32 C33 59.49(16) . . . . ?
C37 C36 C38 C33 -59.66(16) . . . . ?
C38 C33 C34 C29 60.45(16) . . . . ?
C38 C36 C37 C31 60.13(16) . . . . ?
C1S C2S C3S C4S 1.0(3) . . . . ?
C2S C1S C6S C5S -0.4(3) . . . . ?
C2S C3S C4S C5S 0.0(3) . . . . ?
C3S C4S C5S C6S -1.3(3) . . . . ?
C4S C5S C6S C1S 1.4(3) . . . . ?
C6S C1S C2S C3S -0.8(3) . . . . ?

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

data_1d
_database_code_depnum_ccdc_archive 'CCDC 2291455'
loop_
_audit_author_name
_audit_author_address
'Rodolphe Jazzar'
;university of california san diego
United States of America
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H52 N2'
_chemical_formula_sum            'C39 H52 N2'
_chemical_formula_weight         548.82
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2400(3)
_cell_length_b                   12.6553(3)
_cell_length_c                   13.8707(4)
_cell_angle_alpha                68.0400(10)
_cell_angle_beta                 75.9920(10)
_cell_angle_gamma                87.3960(10)
_cell_volume                     1615.48(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2080
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7425
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.9550.
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    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54670
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_min         2.550
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon III Area Detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'CPAD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4855
_reflns_number_total             5923
_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 (Bruker, 2019)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.018
_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)+(0.0427P)²+0.5900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1(H1), C22(H22), C25(H25), C34(H34), C37(H37)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
1.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32)
1.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C)
;
_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
N1 N 0.73483(10) 0.75356(9) 0.70417(9) 0.0145(2) Uani 1 1 d . . . . .
C1 C 0.62707(13) 0.66496(11) 0.73508(10) 0.0148(3) Uani 1 1 d . . . . .
H1 H 0.638005 0.600917 0.801419 0.018 Uiso 1 1 calc R U . . .
N2 N 0.63704(11) 0.61993(9) 0.65077(8) 0.0144(2) Uani 1 1 d . . . . .
C2 C 0.87724(13) 0.72463(12) 0.67903(11) 0.0175(3) Uani 1 1 d . . . . .
H2A H 0.890190 0.654633 0.738600 0.021 Uiso 1 1 calc R U . . .
H2B H 0.933898 0.786822 0.677547 0.021 Uiso 1 1 calc R U . . .
C3 C 0.93035(13) 0.70526(12) 0.57415(11) 0.0191(3) Uani 1 1 d . . . . .
H3A H 0.905724 0.625569 0.586899 0.023 Uiso 1 1 calc R U . . .
H3B H 1.029969 0.713659 0.555180 0.023 Uiso 1 1 calc R U . . .
C4 C 0.87972(13) 0.78453(11) 0.47785(11) 0.0188(3) Uani 1 1 d . . . . .
H4A H 0.849501 0.855040 0.489786 0.023 Uiso 1 1 calc R U . . .
H4B H 0.955147 0.806286 0.412949 0.023 Uiso 1 1 calc R U . . .
C5 C 0.76414(14) 0.72994(12) 0.45874(11) 0.0197(3) Uani 1 1 d . . . . .
H5A H 0.794599 0.657776 0.450424 0.024 Uiso 1 1 calc R U . . .
H5B H 0.746051 0.781123 0.389787 0.024 Uiso 1 1 calc R U . . .
C6 C 0.63119(13) 0.70351(11) 0.54425(10) 0.0163(3) Uani 1 1 d . . . . .
H6A H 0.599228 0.775591 0.552002 0.020 Uiso 1 1 calc R U . . .
H6B H 0.563492 0.674575 0.518657 0.020 Uiso 1 1 calc R U . . .
C7 C 0.49751(13) 0.71824(11) 0.76169(10) 0.0167(3) Uani 1 1 d . . . . .
C8 C 0.39989(13) 0.76925(11) 0.78241(11) 0.0178(3) Uani 1 1 d . . . . .
C9 C 0.29603(13) 0.84355(11) 0.80506(11) 0.0180(3) Uani 1 1 d . . . . .
C10 C 0.31628(14) 0.90954(12) 0.86199(11) 0.0224(3) Uani 1 1 d . . . . .
H10 H 0.393087 0.899581 0.890980 0.027 Uiso 1 1 calc R U . . .
C11 C 0.22443(14) 0.98951(12) 0.87620(11) 0.0235(3) Uani 1 1 d . . . . .
H11 H 0.239739 1.034037 0.914779 0.028 Uiso 1 1 calc R U . . .
C12 C 0.11054(14) 1.00625(12) 0.83550(11) 0.0216(3) Uani 1 1 d . . . . .
C13 C 0.08879(15) 0.93768(12) 0.78216(12) 0.0254(3) Uani 1 1 d . . . . .
H13 H 0.009990 0.945722 0.755812 0.030 Uiso 1 1 calc R U . . .
C14 C 0.18003(14) 0.85761(12) 0.76660(12) 0.0231(3) Uani 1 1 d . . . . .
H14 H 0.163305 0.811998 0.729432 0.028 Uiso 1 1 calc R U . . .
C15 C 0.01522(16) 1.09738(13) 0.84777(13) 0.0303(4) Uani 1 1 d . . . . .
H15A H 0.054336 1.172167 0.795768 0.045 Uiso 1 1 calc R U . . .
H15B H 0.000311 1.096683 0.920518 0.045 Uiso 1 1 calc R U . . .
H15C H -0.070910 1.082505 0.834998 0.045 Uiso 1 1 calc R U . . .
C16 C 0.57062(13) 0.50823(11) 0.68765(10) 0.0148(3) Uani 1 1 d . . . . .
C17 C 0.64256(13) 0.41221(11) 0.73441(10) 0.0171(3) Uani 1 1 d . . . . .
C18 C 0.58512(14) 0.30317(11) 0.76609(11) 0.0201(3) Uani 1 1 d . . . . .
H18 H 0.632767 0.238835 0.798919 0.024 Uiso 1 1 calc R U . . .
C19 C 0.46024(14) 0.28635(11) 0.75087(11) 0.0202(3) Uani 1 1 d . . . . .
H19 H 0.424488 0.211487 0.769204 0.024 Uiso 1 1 calc R U . . .
C20 C 0.38854(14) 0.38034(11) 0.70854(11) 0.0193(3) Uani 1 1 d . . . . .
H20 H 0.302172 0.368874 0.699083 0.023 Uiso 1 1 calc R U . . .
C21 C 0.43870(13) 0.49183(11) 0.67912(10) 0.0163(3) Uani 1 1 d . . . . .
C22 C 0.34436(13) 0.58743(11) 0.64203(11) 0.0175(3) Uani 1 1 d . . . . .
H22 H 0.390469 0.661194 0.629039 0.021 Uiso 1 1 calc R U . . .
C23 C 0.21240(14) 0.57116(12) 0.72899(11) 0.0222(3) Uani 1 1 d . . . . .
H23A H 0.165547 0.499086 0.743205 0.033 Uiso 1 1 calc R U . . .
H23B H 0.154639 0.634519 0.704170 0.033 Uiso 1 1 calc R U . . .
H23C H 0.233085 0.569512 0.794906 0.033 Uiso 1 1 calc R U . . .
C24 C 0.31281(14) 0.59540(12) 0.53709(11) 0.0218(3) Uani 1 1 d . . . . .
H24A H 0.397236 0.602476 0.483045 0.033 Uiso 1 1 calc R U . . .
H24B H 0.260171 0.662382 0.511677 0.033 Uiso 1 1 calc R U . . .
H24C H 0.260857 0.526435 0.549433 0.033 Uiso 1 1 calc R U . . .
C25 C 0.78316(14) 0.42221(12) 0.75018(11) 0.0195(3) Uani 1 1 d . . . . .
H25 H 0.805312 0.504970 0.730337 0.023 Uiso 1 1 calc R U . . .
C26 C 0.79072(16) 0.35992(13) 0.86681(12) 0.0286(3) Uani 1 1 d . . . . .
H26A H 0.721169 0.386651 0.913536 0.043 Uiso 1 1 calc R U . . .
H26B H 0.879767 0.375617 0.874387 0.043 Uiso 1 1 calc R U . . .
H26C H 0.776067 0.277643 0.887128 0.043 Uiso 1 1 calc R U . . .
C27 C 0.88809(15) 0.38058(13) 0.67449(13) 0.0273(3) Uani 1 1 d . . . . .
H27A H 0.868549 0.299639 0.691408 0.041 Uiso 1 1 calc R U . . .
H27B H 0.978159 0.390652 0.683453 0.041 Uiso 1 1 calc R U . . .
H27C H 0.884640 0.424829 0.600222 0.041 Uiso 1 1 calc R U . . .
C28 C 0.71290(13) 0.82267(11) 0.76978(11) 0.0156(3) Uani 1 1 d . . . . .
C29 C 0.71804(13) 0.77748(11) 0.87818(11) 0.0179(3) Uani 1 1 d . . . . .
C30 C 0.69360(14) 0.84922(12) 0.93608(12) 0.0230(3) Uani 1 1 d . . . . .
H30 H 0.694863 0.819248 1.009674 0.028 Uiso 1 1 calc R U . . .
C31 C 0.66772(15) 0.96245(12) 0.88860(12) 0.0245(3) Uani 1 1 d . . . . .
H31 H 0.651494 1.009797 0.929235 0.029 Uiso 1 1 calc R U . . .
C32 C 0.66551(14) 1.00676(12) 0.78152(12) 0.0219(3) Uani 1 1 d . . . . .
H32 H 0.649356 1.085158 0.748755 0.026 Uiso 1 1 calc R U . . .
C33 C 0.68654(13) 0.93849(11) 0.72095(11) 0.0179(3) Uani 1 1 d . . . . .
C34 C 0.68537(14) 0.99201(11) 0.60346(11) 0.0195(3) Uani 1 1 d . . . . .
H34 H 0.682231 0.929014 0.576896 0.023 Uiso 1 1 calc R U . . .
C35 C 0.56427(15) 1.06471(13) 0.58257(12) 0.0271(3) Uani 1 1 d . . . . .
H35A H 0.480826 1.018701 0.624889 0.041 Uiso 1 1 calc R U . . .
H35B H 0.565710 1.091706 0.506231 0.041 Uiso 1 1 calc R U . . .
H35C H 0.568662 1.130309 0.603198 0.041 Uiso 1 1 calc R U . . .
C36 C 0.81623(16) 1.06342(13) 0.54061(12) 0.0300(4) Uani 1 1 d . . . . .
H36A H 0.820982 1.126615 0.564447 0.045 Uiso 1 1 calc R U . . .
H36B H 0.818660 1.093945 0.463986 0.045 Uiso 1 1 calc R U . . .
H36C H 0.893115 1.015574 0.553018 0.045 Uiso 1 1 calc R U . . .
C37 C 0.74634(14) 0.65362(11) 0.93660(11) 0.0191(3) Uani 1 1 d . . . . .
H37 H 0.765826 0.615971 0.883174 0.023 Uiso 1 1 calc R U . . .
C38 C 0.62250(15) 0.59039(12) 1.02446(11) 0.0240(3) Uani 1 1 d . . . . .
H38A H 0.603568 0.623098 1.079959 0.036 Uiso 1 1 calc R U . . .
H38B H 0.640101 0.509439 1.056313 0.036 Uiso 1 1 calc R U . . .
H38C H 0.544623 0.598181 0.993289 0.036 Uiso 1 1 calc R U . . .
C39 C 0.87063(15) 0.64437(13) 0.98205(12) 0.0286(3) Uani 1 1 d . . . . .
H39A H 0.948052 0.685608 0.924268 0.043 Uiso 1 1 calc R U . . .
H39B H 0.890302 0.563914 1.013836 0.043 Uiso 1 1 calc R U . . .
H39C H 0.852975 0.677689 1.037095 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.4774(16) . ?
N1 C2 1.4775(16) . ?
N1 C28 1.4566(16) . ?
C1 H1 1.0000 . ?
C1 N2 1.4623(16) . ?
C1 C7 1.4894(18) . ?
N2 C6 1.4742(16) . ?
N2 C16 1.4493(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5309(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5315(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5203(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5281(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.1999(19) . ?
C8 C9 1.4430(19) . ?
C9 C10 1.3972(19) . ?
C9 C14 1.3942(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.3859(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(2) . ?
C12 C13 1.388(2) . ?
C12 C15 1.5086(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(2) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.4144(19) . ?
C16 C21 1.4153(18) . ?
C17 C18 1.3923(19) . ?
C17 C25 1.5254(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.3982(19) . ?
C21 C22 1.5266(18) . ?
C22 H22 1.0000 . ?
C22 C23 1.5407(19) . ?
C22 C24 1.5323(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.532(2) . ?
C25 C27 1.5331(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.4082(19) . ?
C28 C33 1.4107(19) . ?
C29 C30 1.3997(19) . ?
C29 C37 1.5232(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.3919(19) . ?
C33 C34 1.5159(19) . ?
C34 H34 1.0000 . ?
C34 C35 1.5295(19) . ?
C34 C36 1.526(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.5324(19) . ?
C37 C39 1.5331(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 119.42(10) . . ?
C28 N1 C1 114.22(10) . . ?
C28 N1 C2 111.88(10) . . ?
N1 C1 H1 108.3 . . ?
N1 C1 C7 106.28(10) . . ?
N2 C1 N1 110.89(10) . . ?
N2 C1 H1 108.3 . . ?
N2 C1 C7 114.48(11) . . ?
C7 C1 H1 108.3 . . ?
C1 N2 C6 116.39(10) . . ?
C16 N2 C1 114.04(10) . . ?
C16 N2 C6 118.51(10) . . ?
N1 C2 H2A 108.0 . . ?
N1 C2 H2B 108.0 . . ?
N1 C2 C3 117.28(11) . . ?
H2A C2 H2B 107.2 . . ?
C3 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
C2 C3 C4 116.04(11) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 112.70(11) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 108.0 . . ?
C4 C5 H5B 108.0 . . ?
C4 C5 C6 117.23(11) . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
N2 C6 C5 115.38(11) . . ?
N2 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C1 174.17(13) . . ?
C7 C8 C9 171.74(14) . . ?
C10 C9 C8 118.74(12) . . ?
C14 C9 C8 122.60(12) . . ?
C14 C9 C10 118.53(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.07(13) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.71(13) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C15 120.74(13) . . ?
C13 C12 C11 117.85(13) . . ?
C13 C12 C15 121.40(13) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.23(13) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.55(13) . . ?
C13 C14 H14 119.7 . . ?
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 . . ?
C17 C16 N2 117.54(11) . . ?
C17 C16 C21 119.37(12) . . ?
C21 C16 N2 123.09(11) . . ?
C16 C17 C25 122.84(12) . . ?
C18 C17 C16 119.40(12) . . ?
C18 C17 C25 117.76(12) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.52(13) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.79(12) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.24(13) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C22 124.76(12) . . ?
C20 C21 C16 118.42(12) . . ?
C20 C21 C22 116.80(12) . . ?
C21 C22 H22 108.1 . . ?
C21 C22 C23 110.97(11) . . ?
C21 C22 C24 111.66(11) . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C24 C22 C23 109.91(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.4 . . ?
C17 C25 C26 112.51(12) . . ?
C17 C25 C27 110.55(11) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 111.18(12) . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N1 122.14(11) . . ?
C29 C28 C33 120.16(12) . . ?
C33 C28 N1 117.70(11) . . ?
C28 C29 C37 123.37(12) . . ?
C30 C29 C28 118.54(12) . . ?
C30 C29 C37 118.07(12) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.42(13) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.68(13) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.15(13) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C34 122.03(12) . . ?
C32 C33 C28 119.02(12) . . ?
C32 C33 C34 118.91(12) . . ?
C33 C34 H34 107.9 . . ?
C33 C34 C35 113.58(12) . . ?
C33 C34 C36 109.18(11) . . ?
C35 C34 H34 107.9 . . ?
C36 C34 H34 107.9 . . ?
C36 C34 C35 110.12(12) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 H37 107.6 . . ?
C29 C37 C38 110.94(11) . . ?
C29 C37 C39 111.61(11) . . ?
C38 C37 H37 107.6 . . ?
C38 C37 C39 111.26(12) . . ?
C39 C37 H37 107.6 . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
N1 C1 N2 C6 -57.81(14) . . . . ?
N1 C1 N2 C16 158.60(10) . . . . ?
N1 C2 C3 C4 38.54(17) . . . . ?
N1 C28 C29 C30 -178.96(12) . . . . ?
N1 C28 C29 C37 -0.1(2) . . . . ?
N1 C28 C33 C32 -179.83(12) . . . . ?
N1 C28 C33 C34 -2.08(18) . . . . ?
C1 N1 C2 C3 71.33(15) . . . . ?
C1 N1 C28 C29 68.48(15) . . . . ?
C1 N1 C28 C33 -111.86(13) . . . . ?
C1 N2 C6 C5 108.30(12) . . . . ?
C1 N2 C16 C17 -82.99(14) . . . . ?
C1 N2 C16 C21 96.82(14) . . . . ?
N2 C16 C17 C18 -176.86(11) . . . . ?
N2 C16 C17 C25 1.93(18) . . . . ?
N2 C16 C21 C20 174.47(11) . . . . ?
N2 C16 C21 C22 -6.89(19) . . . . ?
C2 N1 C1 N2 -58.55(14) . . . . ?
C2 N1 C1 C7 176.45(11) . . . . ?
C2 N1 C28 C29 -71.07(15) . . . . ?
C2 N1 C28 C33 108.60(13) . . . . ?
C2 C3 C4 C5 -98.79(14) . . . . ?
C3 C4 C5 C6 66.08(15) . . . . ?
C4 C5 C6 N2 -62.90(16) . . . . ?
C6 N2 C16 C17 134.24(12) . . . . ?
C6 N2 C16 C21 -45.94(16) . . . . ?
C7 C1 N2 C6 62.42(14) . . . . ?
C7 C1 N2 C16 -81.16(14) . . . . ?
C8 C9 C10 C11 173.90(13) . . . . ?
C8 C9 C14 C13 -174.09(13) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C9 C14 C13 1.7(2) . . . . ?
C10 C11 C12 C13 1.8(2) . . . . ?
C10 C11 C12 C15 -177.28(14) . . . . ?
C11 C12 C13 C14 -2.2(2) . . . . ?
C12 C13 C14 C9 0.4(2) . . . . ?
C14 C9 C10 C11 -2.1(2) . . . . ?
C15 C12 C13 C14 176.91(14) . . . . ?
C16 N2 C6 C5 -109.79(13) . . . . ?
C16 C17 C18 C19 1.4(2) . . . . ?
C16 C17 C25 C26 124.73(14) . . . . ?
C16 C17 C25 C27 -110.31(14) . . . . ?
C16 C21 C22 C23 -121.16(14) . . . . ?
C16 C21 C22 C24 115.84(14) . . . . ?
C17 C16 C21 C20 -5.72(18) . . . . ?
C17 C16 C21 C22 172.92(12) . . . . ?
C17 C18 C19 C20 -3.5(2) . . . . ?
C18 C17 C25 C26 -56.46(16) . . . . ?
C18 C17 C25 C27 68.50(15) . . . . ?
C18 C19 C20 C21 1.0(2) . . . . ?
C19 C20 C21 C16 3.64(19) . . . . ?
C19 C20 C21 C22 -175.11(12) . . . . ?
C20 C21 C22 C23 57.50(15) . . . . ?
C20 C21 C22 C24 -65.50(15) . . . . ?
C21 C16 C17 C18 3.32(18) . . . . ?
C21 C16 C17 C25 -177.89(12) . . . . ?
C25 C17 C18 C19 -177.47(12) . . . . ?
C28 N1 C1 N2 165.18(10) . . . . ?
C28 N1 C1 C7 40.17(14) . . . . ?
C28 N1 C2 C3 -151.46(11) . . . . ?
C28 C29 C30 C31 -1.4(2) . . . . ?
C28 C29 C37 C38 -113.58(14) . . . . ?
C28 C29 C37 C39 121.74(14) . . . . ?
C28 C33 C34 C35 133.70(13) . . . . ?
C28 C33 C34 C36 -102.98(14) . . . . ?
C29 C28 C33 C32 -0.16(19) . . . . ?
C29 C28 C33 C34 177.59(12) . . . . ?
C29 C30 C31 C32 0.1(2) . . . . ?
C30 C29 C37 C38 65.25(16) . . . . ?
C30 C29 C37 C39 -59.44(17) . . . . ?
C30 C31 C32 C33 1.2(2) . . . . ?
C31 C32 C33 C28 -1.1(2) . . . . ?
C31 C32 C33 C34 -178.97(13) . . . . ?
C32 C33 C34 C35 -48.54(17) . . . . ?
C32 C33 C34 C36 74.77(16) . . . . ?
C33 C28 C29 C30 1.38(19) . . . . ?
C33 C28 C29 C37 -179.79(12) . . . . ?
C37 C29 C30 C31 179.75(13) . . . . ?

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

data_2b
_database_code_depnum_ccdc_archive 'CCDC 2291453'
loop_
_audit_author_name
_audit_author_address
'Rodolphe Jazzar'
;university of california san diego
United States of America
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H57 N3, C6 H6'
_chemical_formula_sum            'C46 H63 N3'
_chemical_formula_weight         657.99
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   20.277(3)
_cell_length_b                   10.5458(12)
_cell_length_c                   18.401(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.839(6)
_cell_angle_gamma                90
_cell_volume                     3930.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7176
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      64.92
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1158 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.7598.
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    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64029
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.454
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Rigaku MicroMax-007HF'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5203
_reflns_number_total             7157
_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 (Bruker, 2019)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.089
_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)+4.9207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1601
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C16(H16), C25(H25), C28(H28), C13(H13), C33(H33), C35(H35), C40(H40)
1.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C5(H5A,H5B), C4(H4A,H4B), C36(H36A,H36B), C32(H32A,
 H32B), C39(H39A,H39B), C38(H38A,H38B), C37(H37A,H37B), C34(H34A,H34B)
1.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C9(H9), C22(H22), C11(H11), C10(H10), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D)
1.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C18(H18A,H18B,H18C), C14(H14A,H14B,H14C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C17(H17A,
 H17B,H17C)
;
_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
N2 N 0.16806(9) 0.8210(2) 0.42434(10) 0.0202(4) Uani 1 1 d . . . . .
N1 N 0.26687(9) 0.7558(2) 0.49023(10) 0.0208(4) Uani 1 1 d . . . . .
N3 N 0.29857(10) 0.8280(2) 0.30908(11) 0.0256(5) Uani 1 1 d . . . . .
C19 C 0.13490(11) 0.8388(2) 0.35384(12) 0.0202(5) Uani 1 1 d . . . . .
C24 C 0.12384(11) 0.7328(2) 0.30888(13) 0.0219(5) Uani 1 1 d . . . . .
C1 C 0.23652(11) 0.8034(2) 0.42456(13) 0.0213(5) Uani 1 1 d . . . . .
C7 C 0.33838(11) 0.7572(2) 0.49376(13) 0.0216(5) Uani 1 1 d . . . . .
C20 C 0.11427(11) 0.9608(2) 0.33106(13) 0.0231(5) Uani 1 1 d . . . . .
C16 C 0.34217(12) 0.5489(2) 0.42080(14) 0.0260(6) Uani 1 1 d . . . . .
H16 H 0.294403 0.570042 0.411695 0.031 Uiso 1 1 calc R U . . .
C2 C 0.27270(11) 0.8367(3) 0.36902(13) 0.0247(5) Uani 1 1 d . . . . .
C25 C 0.14673(12) 0.6003(2) 0.33087(14) 0.0245(5) Uani 1 1 d . . . . .
H25 H 0.168478 0.605828 0.380741 0.029 Uiso 1 1 calc R U . . .
C6 C 0.23473(11) 0.6508(2) 0.52748(13) 0.0234(5) Uani 1 1 d . . . . .
H6A H 0.268838 0.601351 0.555457 0.028 Uiso 1 1 calc R U . . .
H6B H 0.213548 0.593742 0.490532 0.028 Uiso 1 1 calc R U . . .
C12 C 0.36989(12) 0.8602(3) 0.52941(13) 0.0248(5) Uani 1 1 d . . . . .
C28 C 0.12731(13) 1.0798(2) 0.37587(15) 0.0281(6) Uani 1 1 d . . . . .
H28 H 0.153291 1.055081 0.421275 0.034 Uiso 1 1 calc R U . . .
C3 C 0.13562(12) 0.8611(3) 0.48992(13) 0.0251(5) Uani 1 1 d . . . . .
H3A H 0.093603 0.904145 0.475487 0.030 Uiso 1 1 calc R U . . .
H3B H 0.164214 0.923069 0.516828 0.030 Uiso 1 1 calc R U . . .
C8 C 0.37436(12) 0.6575(3) 0.46367(13) 0.0244(5) Uani 1 1 d . . . . .
C31 C 0.34248(12) 0.9294(3) 0.28270(14) 0.0260(6) Uani 1 1 d . . . . .
C23 C 0.09028(12) 0.7496(3) 0.24161(13) 0.0267(6) Uani 1 1 d . . . . .
H23 H 0.082340 0.678468 0.210737 0.032 Uiso 1 1 calc R U . . .
C5 C 0.18283(12) 0.6953(3) 0.57900(13) 0.0276(6) Uani 1 1 d . . . . .
H5A H 0.169713 0.622649 0.609166 0.033 Uiso 1 1 calc R U . . .
H5B H 0.202686 0.760399 0.612087 0.033 Uiso 1 1 calc R U . . .
C4 C 0.12137(12) 0.7504(3) 0.54001(14) 0.0286(6) Uani 1 1 d . . . . .
H4A H 0.090690 0.779308 0.576813 0.034 Uiso 1 1 calc R U . . .
H4B H 0.098907 0.682622 0.510965 0.034 Uiso 1 1 calc R U . . .
C21 C 0.08022(12) 0.9723(3) 0.26329(14) 0.0287(6) Uani 1 1 d . . . . .
H21 H 0.065004 1.053401 0.247464 0.034 Uiso 1 1 calc R U . . .
C13 C 0.33122(13) 0.9667(3) 0.56260(14) 0.0276(6) Uani 1 1 d . . . . .
H13 H 0.284956 0.962996 0.541189 0.033 Uiso 1 1 calc R U . . .
C9 C 0.44342(12) 0.6608(3) 0.47341(14) 0.0310(6) Uani 1 1 d . . . . .
H9 H 0.468897 0.593009 0.455565 0.037 Uiso 1 1 calc R U . . .
C22 C 0.06831(13) 0.8683(3) 0.21899(14) 0.0299(6) Uani 1 1 d . . . . .
H22 H 0.045133 0.878022 0.173189 0.036 Uiso 1 1 calc R U . . .
C27 C 0.19795(13) 0.5510(3) 0.27938(16) 0.0324(6) Uani 1 1 d . . . . .
H27A H 0.177954 0.545429 0.229899 0.049 Uiso 1 1 calc R U . . .
H27B H 0.213068 0.466835 0.295386 0.049 Uiso 1 1 calc R U . . .
H27C H 0.235620 0.609319 0.279898 0.049 Uiso 1 1 calc R U . . .
C11 C 0.43889(12) 0.8604(3) 0.53527(15) 0.0318(6) Uani 1 1 d . . . . .
H11 H 0.461340 0.930004 0.558026 0.038 Uiso 1 1 calc R U . . .
C36 C 0.36162(13) 1.0310(3) 0.33857(14) 0.0312(6) Uani 1 1 d . . . . .
H36A H 0.384749 0.991458 0.381469 0.037 Uiso 1 1 calc R U . . .
H36B H 0.321405 1.073384 0.354949 0.037 Uiso 1 1 calc R U . . .
C32 C 0.30673(13) 0.9895(3) 0.21625(14) 0.0291(6) Uani 1 1 d . . . . .
H32A H 0.265760 1.031325 0.230963 0.035 Uiso 1 1 calc R U . . .
H32B H 0.294417 0.922977 0.180123 0.035 Uiso 1 1 calc R U . . .
C10 C 0.47488(13) 0.7615(3) 0.50865(15) 0.0350(7) Uani 1 1 d . . . . .
H10 H 0.521690 0.762411 0.514528 0.042 Uiso 1 1 calc R U . . .
C39 C 0.40515(13) 0.8633(3) 0.25842(15) 0.0314(6) Uani 1 1 d . . . . .
H39A H 0.428599 0.822996 0.300857 0.038 Uiso 1 1 calc R U . . .
H39B H 0.393094 0.796301 0.222517 0.038 Uiso 1 1 calc R U . . .
C18 C 0.37244(14) 0.5301(3) 0.34669(15) 0.0339(6) Uani 1 1 d . . . . .
H18A H 0.369367 0.609494 0.319027 0.051 Uiso 1 1 calc R U . . .
H18B H 0.348362 0.463234 0.319610 0.051 Uiso 1 1 calc R U . . .
H18C H 0.418916 0.505696 0.354151 0.051 Uiso 1 1 calc R U . . .
C33 C 0.35192(15) 1.0877(3) 0.18200(15) 0.0351(7) Uani 1 1 d . . . . .
H33 H 0.328098 1.127607 0.138962 0.042 Uiso 1 1 calc R U . . .
C35 C 0.40704(15) 1.1293(3) 0.30472(16) 0.0393(7) Uani 1 1 d . . . . .
H35 H 0.419403 1.196270 0.341405 0.047 Uiso 1 1 calc R U . . .
C14 C 0.32856(14) 0.9474(3) 0.64460(15) 0.0362(7) Uani 1 1 d . . . . .
H14A H 0.307959 0.865465 0.654257 0.054 Uiso 1 1 calc R U . . .
H14B H 0.302532 1.015550 0.665342 0.054 Uiso 1 1 calc R U . . .
H14C H 0.373476 0.948840 0.666841 0.054 Uiso 1 1 calc R U . . .
C26 C 0.08845(14) 0.5090(3) 0.33425(18) 0.0363(7) Uani 1 1 d . . . . .
H26A H 0.056645 0.542364 0.367788 0.054 Uiso 1 1 calc R U . . .
H26B H 0.104362 0.425987 0.351492 0.054 Uiso 1 1 calc R U . . .
H26C H 0.066981 0.499962 0.285626 0.054 Uiso 1 1 calc R U . . .
C30 C 0.06230(14) 1.1396(3) 0.39812(16) 0.0363(7) Uani 1 1 d . . . . .
H30A H 0.037107 1.169347 0.354590 0.054 Uiso 1 1 calc R U . . .
H30B H 0.071903 1.211362 0.430767 0.054 Uiso 1 1 calc R U . . .
H30C H 0.036370 1.076175 0.423191 0.054 Uiso 1 1 calc R U . . .
C40 C 0.45035(14) 0.9607(3) 0.22428(16) 0.0375(7) Uani 1 1 d . . . . .
H40 H 0.491135 0.917432 0.208518 0.045 Uiso 1 1 calc R U . . .
C15 C 0.35875(16) 1.0985(3) 0.54700(16) 0.0393(7) Uani 1 1 d . . . . .
H15A H 0.402865 1.107051 0.570750 0.059 Uiso 1 1 calc R U . . .
H15B H 0.329472 1.163280 0.565886 0.059 Uiso 1 1 calc R U . . .
H15C H 0.361566 1.109585 0.494365 0.059 Uiso 1 1 calc R U . . .
C29 C 0.16803(15) 1.1767(3) 0.33516(18) 0.0396(7) Uani 1 1 d . . . . .
H29A H 0.209039 1.137015 0.320639 0.059 Uiso 1 1 calc R U . . .
H29B H 0.178568 1.249105 0.367060 0.059 Uiso 1 1 calc R U . . .
H29C H 0.142511 1.206030 0.291749 0.059 Uiso 1 1 calc R U . . .
C17 C 0.34640(15) 0.4234(3) 0.46317(16) 0.0363(7) Uani 1 1 d . . . . .
H17A H 0.392828 0.399723 0.472033 0.054 Uiso 1 1 calc R U . . .
H17B H 0.323414 0.356831 0.434729 0.054 Uiso 1 1 calc R U . . .
H17C H 0.325638 0.433742 0.509781 0.054 Uiso 1 1 calc R U . . .
C38 C 0.41389(15) 1.0223(3) 0.15786(16) 0.0416(7) Uani 1 1 d . . . . .
H38A H 0.443055 1.084904 0.135437 0.050 Uiso 1 1 calc R U . . .
H38B H 0.401919 0.956604 0.121095 0.050 Uiso 1 1 calc R U . . .
C37 C 0.46936(14) 1.0636(3) 0.27997(17) 0.0440(8) Uani 1 1 d . . . . .
H37A H 0.498563 1.126600 0.257922 0.053 Uiso 1 1 calc R U . . .
H37B H 0.493725 1.025214 0.322415 0.053 Uiso 1 1 calc R U . . .
C34 C 0.37039(16) 1.1899(3) 0.23855(16) 0.0419(7) Uani 1 1 d . . . . .
H34A H 0.329928 1.232596 0.254012 0.050 Uiso 1 1 calc R U . . .
H34B H 0.398902 1.254403 0.216818 0.050 Uiso 1 1 calc R U . . .
C018 C 0.06107(17) 0.3475(3) 0.56628(18) 0.0479(8) Uani 1 1 d . . . . .
H018 H 0.026317 0.404354 0.552568 0.057 Uiso 1 1 calc R U . . .
C019 C 0.04860(15) 0.2462(4) 0.60987(18) 0.0481(8) Uani 1 1 d . . . . .
H019 H 0.005487 0.233287 0.626471 0.058 Uiso 1 1 calc R U . . .
C01A C 0.12273(18) 0.3680(3) 0.5422(2) 0.0519(9) Uani 1 1 d . . . . .
H01A H 0.130763 0.438209 0.511520 0.062 Uiso 1 1 calc R U . . .
C01B C 0.09849(19) 0.1633(4) 0.6296(2) 0.0614(10) Uani 1 1 d . . . . .
H01B H 0.090014 0.092423 0.659652 0.074 Uiso 1 1 calc R U . . .
C01C C 0.17329(17) 0.2861(4) 0.5626(2) 0.0653(11) Uani 1 1 d . . . . .
H01C H 0.216524 0.301014 0.546869 0.078 Uiso 1 1 calc R U . . .
C01D C 0.16141(18) 0.1836(5) 0.6055(2) 0.0700(12) Uani 1 1 d . . . . .
H01D H 0.196141 0.126371 0.618687 0.084 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
N2 C19 1.444(3) . ?
N2 C1 1.400(3) . ?
N2 C3 1.465(3) . ?
N1 C1 1.420(3) . ?
N1 C7 1.448(3) . ?
N1 C6 1.472(3) . ?
N3 C2 1.248(3) . ?
N3 C31 1.488(3) . ?
C19 C24 1.402(3) . ?
C19 C20 1.410(3) . ?
C24 C25 1.521(4) . ?
C24 C23 1.394(3) . ?
C1 C2 1.334(3) . ?
C7 C12 1.406(4) . ?
C7 C8 1.409(4) . ?
C20 C28 1.518(4) . ?
C20 C21 1.400(4) . ?
C16 H16 1.0000 . ?
C16 C8 1.520(4) . ?
C16 C18 1.536(3) . ?
C16 C17 1.536(4) . ?
C25 H25 1.0000 . ?
C25 C27 1.531(3) . ?
C25 C26 1.528(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.525(3) . ?
C12 C13 1.516(4) . ?
C12 C11 1.398(3) . ?
C28 H28 1.0000 . ?
C28 C30 1.535(4) . ?
C28 C29 1.532(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(4) . ?
C8 C9 1.403(3) . ?
C31 C36 1.522(4) . ?
C31 C32 1.528(4) . ?
C31 C39 1.535(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.522(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.526(4) . ?
C13 C15 1.530(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C22 H22 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.377(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.539(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.538(4) . ?
C10 H10 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.532(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C38 1.519(4) . ?
C33 C34 1.532(4) . ?
C35 H35 1.0000 . ?
C35 C37 1.530(4) . ?
C35 C34 1.534(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C38 1.540(4) . ?
C40 C37 1.529(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C018 H018 0.9500 . ?
C018 C019 1.366(5) . ?
C018 C01A 1.365(5) . ?
C019 H019 0.9500 . ?
C019 C01B 1.373(5) . ?
C01A H01A 0.9500 . ?
C01A C01C 1.378(5) . ?
C01B H01B 0.9500 . ?
C01B C01D 1.389(5) . ?
C01C H01C 0.9500 . ?
C01C C01D 1.366(6) . ?
C01D H01D 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
C19 N2 C3 119.64(18) . . ?
C1 N2 C19 115.94(18) . . ?
C1 N2 C3 121.41(19) . . ?
C1 N1 C7 115.17(18) . . ?
C1 N1 C6 118.61(19) . . ?
C7 N1 C6 116.89(19) . . ?
C2 N3 C31 121.3(2) . . ?
C24 C19 N2 118.7(2) . . ?
C24 C19 C20 121.0(2) . . ?
C20 C19 N2 120.3(2) . . ?
C19 C24 C25 122.5(2) . . ?
C23 C24 C19 118.6(2) . . ?
C23 C24 C25 118.8(2) . . ?
N2 C1 N1 115.92(19) . . ?
C2 C1 N2 123.0(2) . . ?
C2 C1 N1 120.9(2) . . ?
C12 C7 N1 117.4(2) . . ?
C12 C7 C8 121.9(2) . . ?
C8 C7 N1 120.8(2) . . ?
C19 C20 C28 123.5(2) . . ?
C21 C20 C19 118.0(2) . . ?
C21 C20 C28 118.5(2) . . ?
C8 C16 H16 107.8 . . ?
C8 C16 C18 112.2(2) . . ?
C8 C16 C17 112.0(2) . . ?
C18 C16 H16 107.8 . . ?
C18 C16 C17 109.0(2) . . ?
C17 C16 H16 107.8 . . ?
N3 C2 C1 158.2(3) . . ?
C24 C25 H25 107.8 . . ?
C24 C25 C27 110.8(2) . . ?
C24 C25 C26 111.3(2) . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 111.1(2) . . ?
N1 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
N1 C6 C5 113.2(2) . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C12 C13 121.9(2) . . ?
C11 C12 C7 117.9(2) . . ?
C11 C12 C13 120.2(2) . . ?
C20 C28 H28 108.0 . . ?
C20 C28 C30 110.8(2) . . ?
C20 C28 C29 111.7(2) . . ?
C30 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 110.3(2) . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
N2 C3 C4 112.5(2) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C7 C8 C16 123.3(2) . . ?
C9 C8 C7 117.7(2) . . ?
C9 C8 C16 119.0(2) . . ?
N3 C31 C36 115.0(2) . . ?
N3 C31 C32 106.9(2) . . ?
N3 C31 C39 106.6(2) . . ?
C36 C31 C32 110.1(2) . . ?
C36 C31 C39 109.2(2) . . ?
C32 C31 C39 108.8(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23 119.4 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C4 C5 C6 113.5(2) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C5 C4 C3 113.7(2) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C12 C13 H13 107.8 . . ?
C12 C13 C14 110.1(2) . . ?
C12 C13 C15 113.4(2) . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C15 109.7(2) . . ?
C15 C13 H13 107.8 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.7(2) . . ?
C21 C22 H22 120.1 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C31 C36 H36A 109.7 . . ?
C31 C36 H36B 109.7 . . ?
C31 C36 C35 109.8(2) . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 C33 109.8(2) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C31 C39 H39A 109.7 . . ?
C31 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 C31 109.6(2) . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 C33 H33 109.5 . . ?
C38 C33 C32 109.4(2) . . ?
C38 C33 H33 109.5 . . ?
C38 C33 C34 109.9(3) . . ?
C34 C33 C32 109.0(2) . . ?
C34 C33 H33 109.5 . . ?
C36 C35 H35 109.7 . . ?
C37 C35 C36 109.6(3) . . ?
C37 C35 H35 109.7 . . ?
C37 C35 C34 109.1(2) . . ?
C34 C35 C36 109.0(2) . . ?
C34 C35 H35 109.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C39 C40 H40 109.5 . . ?
C39 C40 C38 109.6(2) . . ?
C38 C40 H40 109.5 . . ?
C37 C40 C39 109.7(2) . . ?
C37 C40 H40 109.5 . . ?
C37 C40 C38 109.1(3) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C38 C40 109.3(2) . . ?
C33 C38 H38A 109.8 . . ?
C33 C38 H38B 109.8 . . ?
C40 C38 H38A 109.8 . . ?
C40 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C35 C37 H37A 109.7 . . ?
C35 C37 H37B 109.7 . . ?
C40 C37 C35 109.7(2) . . ?
C40 C37 H37A 109.7 . . ?
C40 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C33 C34 C35 109.8(3) . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C019 C018 H018 119.5 . . ?
C01A C018 H018 119.5 . . ?
C01A C018 C019 120.9(3) . . ?
C018 C019 H019 120.1 . . ?
C018 C019 C01B 119.9(3) . . ?
C01B C019 H019 120.1 . . ?
C018 C01A H01A 120.2 . . ?
C018 C01A C01C 119.5(3) . . ?
C01C C01A H01A 120.2 . . ?
C019 C01B H01B 120.2 . . ?
C019 C01B C01D 119.6(4) . . ?
C01D C01B H01B 120.2 . . ?
C01A C01C H01C 119.9 . . ?
C01D C01C C01A 120.2(3) . . ?
C01D C01C H01C 119.9 . . ?
C01B C01D H01D 120.1 . . ?
C01C C01D C01B 119.9(4) . . ?
C01C C01D H01D 120.1 . . ?

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
N2 C19 C24 C25 -1.3(3) . . . . ?
N2 C19 C24 C23 178.3(2) . . . . ?
N2 C19 C20 C28 2.6(3) . . . . ?
N2 C19 C20 C21 -177.8(2) . . . . ?
N2 C1 C2 N3 -82.7(7) . . . . ?
N2 C3 C4 C5 71.6(3) . . . . ?
N1 C1 C2 N3 102.0(7) . . . . ?
N1 C7 C12 C13 -0.5(3) . . . . ?
N1 C7 C12 C11 177.9(2) . . . . ?
N1 C7 C8 C16 5.1(4) . . . . ?
N1 C7 C8 C9 -175.8(2) . . . . ?
N1 C6 C5 C4 69.7(3) . . . . ?
N3 C31 C36 C35 179.8(2) . . . . ?
N3 C31 C32 C33 -175.1(2) . . . . ?
N3 C31 C39 C40 175.1(2) . . . . ?
C19 N2 C1 N1 -165.3(2) . . . . ?
C19 N2 C1 C2 19.2(4) . . . . ?
C19 N2 C3 C4 116.6(2) . . . . ?
C19 C24 C25 C27 -116.5(2) . . . . ?
C19 C24 C25 C26 119.3(3) . . . . ?
C19 C24 C23 C22 0.2(4) . . . . ?
C19 C20 C28 C30 -116.3(3) . . . . ?
C19 C20 C28 C29 120.3(3) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C24 C19 C20 C28 -177.4(2) . . . . ?
C24 C19 C20 C21 2.3(3) . . . . ?
C24 C23 C22 C21 0.6(4) . . . . ?
C1 N2 C19 C24 76.5(3) . . . . ?
C1 N2 C19 C20 -103.5(3) . . . . ?
C1 N2 C3 C4 -83.8(3) . . . . ?
C1 N1 C7 C12 96.9(3) . . . . ?
C1 N1 C7 C8 -84.3(3) . . . . ?
C1 N1 C6 C5 -86.4(3) . . . . ?
C7 N1 C1 N2 -170.6(2) . . . . ?
C7 N1 C1 C2 5.0(4) . . . . ?
C7 N1 C6 C5 128.6(2) . . . . ?
C7 C12 C13 C14 100.1(3) . . . . ?
C7 C12 C13 C15 -136.6(3) . . . . ?
C7 C12 C11 C10 -1.6(4) . . . . ?
C7 C8 C9 C10 -2.7(4) . . . . ?
C20 C19 C24 C25 178.6(2) . . . . ?
C20 C19 C24 C23 -1.7(3) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C16 C8 C9 C10 176.5(2) . . . . ?
C2 N3 C31 C36 9.4(3) . . . . ?
C2 N3 C31 C32 -113.2(3) . . . . ?
C2 N3 C31 C39 130.5(2) . . . . ?
C25 C24 C23 C22 179.9(2) . . . . ?
C6 N1 C1 N2 43.8(3) . . . . ?
C6 N1 C1 C2 -140.6(2) . . . . ?
C6 N1 C7 C12 -116.8(2) . . . . ?
C6 N1 C7 C8 62.0(3) . . . . ?
C6 C5 C4 C3 -56.9(3) . . . . ?
C12 C7 C8 C16 -176.1(2) . . . . ?
C12 C7 C8 C9 3.0(4) . . . . ?
C12 C11 C10 C9 1.9(4) . . . . ?
C28 C20 C21 C22 178.2(2) . . . . ?
C3 N2 C19 C24 -122.9(2) . . . . ?
C3 N2 C19 C20 57.2(3) . . . . ?
C3 N2 C1 N1 34.4(3) . . . . ?
C3 N2 C1 C2 -141.1(3) . . . . ?
C8 C7 C12 C13 -179.2(2) . . . . ?
C8 C7 C12 C11 -0.9(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C31 N3 C2 C1 -178.9(6) . . . . ?
C31 C36 C35 C37 -59.8(3) . . . . ?
C31 C36 C35 C34 59.5(3) . . . . ?
C31 C32 C33 C38 60.8(3) . . . . ?
C31 C32 C33 C34 -59.4(3) . . . . ?
C31 C39 C40 C38 -59.9(3) . . . . ?
C31 C39 C40 C37 59.8(3) . . . . ?
C23 C24 C25 C27 63.8(3) . . . . ?
C23 C24 C25 C26 -60.4(3) . . . . ?
C21 C20 C28 C30 64.0(3) . . . . ?
C21 C20 C28 C29 -59.4(3) . . . . ?
C13 C12 C11 C10 176.8(2) . . . . ?
C11 C12 C13 C14 -78.3(3) . . . . ?
C11 C12 C13 C15 45.1(3) . . . . ?
C36 C31 C32 C33 59.4(3) . . . . ?
C36 C31 C39 C40 -60.1(3) . . . . ?
C36 C35 C37 C40 59.1(3) . . . . ?
C36 C35 C34 C33 -60.3(3) . . . . ?
C32 C31 C36 C35 -59.4(3) . . . . ?
C32 C31 C39 C40 60.1(3) . . . . ?
C32 C33 C38 C40 -59.9(3) . . . . ?
C32 C33 C34 C35 60.3(3) . . . . ?
C39 C31 C36 C35 60.0(3) . . . . ?
C39 C31 C32 C33 -60.3(3) . . . . ?
C39 C40 C38 C33 59.8(3) . . . . ?
C39 C40 C37 C35 -59.4(3) . . . . ?
C18 C16 C8 C7 127.9(3) . . . . ?
C18 C16 C8 C9 -51.2(3) . . . . ?
C17 C16 C8 C7 -109.2(3) . . . . ?
C17 C16 C8 C9 71.7(3) . . . . ?
C38 C33 C34 C35 -59.6(3) . . . . ?
C38 C40 C37 C35 60.7(3) . . . . ?
C37 C35 C34 C33 59.3(3) . . . . ?
C37 C40 C38 C33 -60.3(3) . . . . ?
C34 C33 C38 C40 59.8(3) . . . . ?
C34 C35 C37 C40 -60.2(3) . . . . ?
C018 C019 C01B C01D 0.4(6) . . . . ?
C018 C01A C01C C01D 1.4(6) . . . . ?
C019 C018 C01A C01C -0.6(6) . . . . ?
C019 C01B C01D C01C 0.3(7) . . . . ?
C01A C018 C019 C01B -0.3(6) . . . . ?
C01A C01C C01D C01B -1.3(7) . . . . ?

_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 2291451'
loop_
_audit_author_name
_audit_author_address
'Rodolphe Jazzar'
;university of california san diego
United States of America
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2023-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C24 H32 N2 Se'
_chemical_formula_sum            'C24 H32 N2 Se'
_chemical_formula_weight         427.494
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
Se -0.09313 2.23705 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   19.8071(9)
_cell_length_b                   13.3759(7)
_cell_length_c                   17.5615(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.970(2)
_cell_angle_gamma                90
_cell_volume                     4344.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.46
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1540 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8389.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellowish
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1792.742
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.055
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44841
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9982
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.88
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -24
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4052
_reflns_number_total             4459
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.3434
_refine_diff_density_min         -0.2929
_refine_diff_density_rms         0.0553
_refine_ls_d_res_high            0.7981
_refine_ls_d_res_low             10.8385
_refine_ls_goodness_of_fit_ref   1.0371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    47
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.0371
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+4.8153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0555
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C2(H2a,H2b), C6(H6a,H6b), C5(H5a,H5b), C4(H4a,H4b)
1.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C11(H11), C18(H18), C9(H9)
1.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C24(H24a,H24b,H24c), C13(H13a,H13b,H13c), C23(H23a,H23b,
 H23c), C22(H22a,H22b,H22c), C14(H14a,H14b,H14c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Se1 Se 0.277179(8) 0.278250(10) 0.718779(9) 0.01735(6) Uani 1.000000 .
N2 N 0.32965(6) 0.45309(9) 0.80698(7) 0.0130(2) Uani 1.000000 .
N1 N 0.27405(6) 0.47564(9) 0.66614(7) 0.0140(2) Uani 1.000000 .
C21 C 0.31560(8) 0.35681(10) 0.91963(9) 0.0151(3) Uani 1.000000 .
C20 C 0.34572(8) 0.29446(11) 0.98685(9) 0.0176(3) Uani 1.000000 .
H20 H 0.31707(8) 0.27531(11) 1.01776(9) 0.0211(4) Uiso 1.000000 R
C16 C 0.35926(8) 0.38548(10) 0.87573(8) 0.0139(3) Uani 1.000000 .
C1 C 0.29515(7) 0.41456(10) 0.73200(8) 0.0135(3) Uani 1.000000 .
C12 C 0.24342(8) 0.40133(11) 0.52993(9) 0.0165(3) Uani 1.000000 .
C8 C 0.14764(8) 0.45421(11) 0.57818(9) 0.0177(3) Uani 1.000000 .
C3 C 0.39056(8) 0.62023(11) 0.84966(9) 0.0191(3) Uani 1.000000 .
H3a H 0.38674(8) 0.67884(11) 0.88231(9) 0.0229(4) Uiso 1.000000 R
H3b H 0.43212(8) 0.57968(11) 0.88399(9) 0.0229(4) Uiso 1.000000 R
C10 C 0.11774(9) 0.39155(11) 0.43958(9) 0.0197(3) Uani 1.000000 .
C15 C 0.32242(8) 0.38629(12) 0.54505(9) 0.0199(3) Uani 1.000000 .
H15a H 0.32779(8) 0.3395(6) 0.5046(4) 0.0298(5) Uiso 1.000000 GR
H15b H 0.34441(15) 0.45055(18) 0.5404(7) 0.0298(5) Uiso 1.000000 GR
H15c H 0.34652(14) 0.3590(8) 0.5999(3) 0.0298(5) Uiso 1.000000 GR
C11 C 0.19100(8) 0.37678(11) 0.45516(9) 0.0183(3) Uani 1.000000 .
H11 H 0.20560(8) 0.34920(11) 0.41364(9) 0.0219(4) Uiso 1.000000 R
C24 C 0.23667(8) 0.38443(12) 0.89280(9) 0.0186(3) Uani 1.000000 .
H24a H 0.20729(9) 0.3304(4) 0.8595(6) 0.0279(5) Uiso 1.000000 GR
H24b H 0.22337(16) 0.3947(8) 0.94088(9) 0.0279(5) Uiso 1.000000 GR
H24c H 0.22807(14) 0.4461(5) 0.8606(6) 0.0279(5) Uiso 1.000000 GR
C2 C 0.32207(8) 0.55792(10) 0.83027(9) 0.0154(3) Uani 1.000000 .
H2a H 0.28281(8) 0.59032(10) 0.78510(9) 0.0185(3) Uiso 1.000000 R
H2b H 0.30749(8) 0.55753(10) 0.87862(9) 0.0185(3) Uiso 1.000000 R
C17 C 0.43021(8) 0.35201(11) 0.89735(9) 0.0173(3) Uani 1.000000 .
C6 C 0.30476(8) 0.57449(11) 0.65737(9) 0.0169(3) Uani 1.000000 .
H6a H 0.29392(8) 0.58703(11) 0.59862(9) 0.0202(4) Uiso 1.000000 R
H6b H 0.27968(8) 0.62665(11) 0.67727(9) 0.0202(4) Uiso 1.000000 R
C7 C 0.22055(8) 0.44063(10) 0.59045(8) 0.0148(3) Uani 1.000000 .
C18 C 0.45778(8) 0.28900(11) 0.96482(9) 0.0191(3) Uani 1.000000 .
H18 H 0.50616(8) 0.26578(11) 0.98016(9) 0.0229(4) Uiso 1.000000 R
C5 C 0.38664(8) 0.58652(11) 0.70246(9) 0.0189(3) Uani 1.000000 .
H5a H 0.40782(8) 0.52001(11) 0.72169(9) 0.0226(4) Uiso 1.000000 R
H5b H 0.40854(8) 0.61160(11) 0.66353(9) 0.0226(4) Uiso 1.000000 R
C19 C 0.41631(8) 0.25930(11) 1.01023(9) 0.0187(3) Uani 1.000000 .
C9 C 0.09700(8) 0.42843(11) 0.50205(9) 0.0197(3) Uani 1.000000 .
H9 H 0.04699(8) 0.43629(11) 0.49265(9) 0.0236(4) Uiso 1.000000 R
C13 C 0.12411(9) 0.49517(13) 0.64477(10) 0.0253(4) Uani 1.000000 .
H13a H 0.1414(6) 0.4511(5) 0.6924(3) 0.0380(5) Uiso 1.000000 GR
H13b H 0.1445(5) 0.5622(4) 0.6600(5) 0.0380(5) Uiso 1.000000 GR
H13c H 0.07122(9) 0.4989(8) 0.6251(3) 0.0380(5) Uiso 1.000000 GR
C23 C 0.44605(9) 0.18773(12) 1.08129(9) 0.0233(3) Uani 1.000000 .
H23a H 0.4333(5) 0.2116(5) 1.1272(3) 0.0350(5) Uiso 1.000000 GR
H23b H 0.4253(5) 0.1211(2) 1.0649(2) 0.0350(5) Uiso 1.000000 GR
H23c H 0.49878(11) 0.1842(7) 1.0978(5) 0.0350(5) Uiso 1.000000 GR
C4 C 0.40663(8) 0.65762(12) 0.77544(10) 0.0208(3) Uani 1.000000 .
H4a H 0.38037(8) 0.72130(12) 0.75706(10) 0.0250(4) Uiso 1.000000 R
H4b H 0.45896(8) 0.67243(12) 0.79300(10) 0.0250(4) Uiso 1.000000 R
C22 C 0.47575(8) 0.37742(12) 0.84723(10) 0.0239(3) Uani 1.000000 .
H22a H 0.4514(3) 0.3541(8) 0.7911(2) 0.0359(5) Uiso 1.000000 GR
H22b H 0.4825(5) 0.45001(14) 0.8472(6) 0.0359(5) Uiso 1.000000 GR
H22c H 0.5230(2) 0.3447(7) 0.8708(4) 0.0359(5) Uiso 1.000000 GR
C14 C 0.06281(10) 0.37266(13) 0.35543(10) 0.0278(4) Uani 1.000000 .
H14a H 0.0543(5) 0.4346(3) 0.3236(3) 0.0418(6) Uiso 1.000000 GR
H14b H 0.0811(3) 0.3211(7) 0.3281(3) 0.0418(6) Uiso 1.000000 GR
H14c H 0.0174(2) 0.3500(9) 0.35996(10) 0.0418(6) Uiso 1.000000 GR


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
Se1 C1 1.8563(14) . ?
N2 C16 1.4535(18) . ?
N2 C1 1.3500(18) . ?
N2 C2 1.4832(17) . ?
N1 C1 1.3542(18) . ?
N1 C6 1.4863(18) . ?
N1 C7 1.4495(18) . ?
C21 C20 1.393(2) . ?
C21 C16 1.402(2) . ?
C21 C24 1.508(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.391(2) . ?
C16 C17 1.392(2) . ?
C12 C15 1.504(2) . ?
C12 C11 1.391(2) . ?
C12 C7 1.398(2) . ?
C8 C7 1.394(2) . ?
C8 C9 1.397(2) . ?
C8 C13 1.508(2) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C2 1.523(2) . ?
C3 C4 1.532(2) . ?
C10 C11 1.391(2) . ?
C10 C9 1.392(2) . ?
C10 C14 1.510(2) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C11 H11 0.9500 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C17 C18 1.396(2) . ?
C17 C22 1.507(2) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C5 1.538(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C5 C4 1.530(2) . ?
C19 C23 1.515(2) . ?
C9 H9 0.9500 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N2 C16 119.06(11) . . ?
C2 N2 C16 114.19(11) . . ?
C2 N2 C1 124.33(12) . . ?
C6 N1 C1 127.78(12) . . ?
C7 N1 C1 119.29(11) . . ?
C7 N1 C6 112.60(11) . . ?
C16 C21 C20 117.91(13) . . ?
C24 C21 C20 119.54(13) . . ?
C24 C21 C16 122.37(13) . . ?
H20 C20 C21 118.89(9) . . ?
C19 C20 C21 122.21(14) . . ?
C19 C20 H20 118.89(9) . . ?
C21 C16 N2 118.81(12) . . ?
C17 C16 N2 119.64(12) . . ?
C17 C16 C21 121.54(13) . . ?
N2 C1 Se1 120.29(10) . . ?
N1 C1 Se1 119.94(10) . . ?
N1 C1 N2 119.77(12) . . ?
C11 C12 C15 120.87(13) . . ?
C7 C12 C15 121.04(13) . . ?
C7 C12 C11 118.08(14) . . ?
C9 C8 C7 117.71(14) . . ?
C13 C8 C7 121.20(13) . . ?
C13 C8 C9 121.09(14) . . ?
H3b C3 H3a 107.5 . . ?
C2 C3 H3a 108.44(8) . . ?
C2 C3 H3b 108.44(8) . . ?
C4 C3 H3a 108.44(8) . . ?
C4 C3 H3b 108.44(8) . . ?
C4 C3 C2 115.34(12) . . ?
C9 C10 C11 118.46(14) . . ?
C14 C10 C11 120.27(14) . . ?
C14 C10 C9 121.20(15) . . ?
H15a C15 C12 109.5 . . ?
H15b C15 C12 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C12 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C10 C11 C12 121.73(14) . . ?
H11 C11 C12 119.13(9) . . ?
H11 C11 C10 119.13(9) . . ?
H24a C24 C21 109.5 . . ?
H24b C24 C21 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C21 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
C3 C2 N2 114.14(12) . . ?
H2a C2 N2 108.72(7) . . ?
H2a C2 C3 108.72(8) . . ?
H2b C2 N2 108.72(7) . . ?
H2b C2 C3 108.72(8) . . ?
H2b C2 H2a 107.6 . . ?
C18 C17 C16 118.40(14) . . ?
C22 C17 C16 121.66(13) . . ?
C22 C17 C18 119.85(14) . . ?
H6a C6 N1 108.33(7) . . ?
H6b C6 N1 108.33(7) . . ?
H6b C6 H6a 107.4 . . ?
C5 C6 N1 115.79(12) . . ?
C5 C6 H6a 108.33(8) . . ?
C5 C6 H6b 108.33(8) . . ?
C12 C7 N1 119.27(13) . . ?
C8 C7 N1 118.47(13) . . ?
C8 C7 C12 122.08(13) . . ?
H18 C18 C17 119.11(9) . . ?
C19 C18 C17 121.79(14) . . ?
C19 C18 H18 119.11(9) . . ?
H5a C5 C6 108.77(8) . . ?
H5b C5 C6 108.77(8) . . ?
H5b C5 H5a 107.7 . . ?
C4 C5 C6 113.92(13) . . ?
C4 C5 H5a 108.77(8) . . ?
C4 C5 H5b 108.77(8) . . ?
C18 C19 C20 118.13(14) . . ?
C23 C19 C20 120.69(14) . . ?
C23 C19 C18 121.14(14) . . ?
C10 C9 C8 121.88(14) . . ?
H9 C9 C8 119.06(9) . . ?
H9 C9 C10 119.06(9) . . ?
H13a C13 C8 109.5 . . ?
H13b C13 C8 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C8 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H23a C23 C19 109.5 . . ?
H23b C23 C19 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C19 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C5 C4 C3 116.07(12) . . ?
H4a C4 C3 108.27(8) . . ?
H4a C4 C5 108.27(8) . . ?
H4b C4 C3 108.27(8) . . ?
H4b C4 C5 108.27(8) . . ?
H4b C4 H4a 107.4 . . ?
H22a C22 C17 109.5 . . ?
H22b C22 C17 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C17 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H14a C14 C10 109.5 . . ?
H14b C14 C10 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C10 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 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
Se1 C1 N2 C16 6.55(13) . . . . ?
Se1 C1 N2 C2 -154.73(10) . . . . ?
Se1 C1 N1 C6 -155.32(10) . . . . ?
Se1 C1 N1 C7 17.53(13) . . . . ?
N2 C16 C21 C20 -178.04(12) . . . . ?
N2 C16 C21 C24 6.79(15) . . . . ?
N2 C16 C17 C18 178.51(13) . . . . ?
N2 C16 C17 C22 -4.96(16) . . . . ?
N2 C1 N1 C6 24.23(17) . . . . ?
N2 C1 N1 C7 -162.92(13) . . . . ?
N2 C2 C3 C4 77.87(13) . . . . ?
N1 C6 C5 C4 -110.07(13) . . . . ?
N1 C7 C12 C15 5.58(15) . . . . ?
N1 C7 C12 C11 -174.23(13) . . . . ?
N1 C7 C8 C9 174.27(13) . . . . ?
N1 C7 C8 C13 -5.83(16) . . . . ?
C21 C20 C19 C18 0.72(17) . . . . ?
C21 C20 C19 C23 -177.12(14) . . . . ?
C21 C16 C17 C18 -0.43(16) . . . . ?
C21 C16 C17 C22 176.11(14) . . . . ?
C20 C19 C18 C17 -0.21(17) . . . . ?
C16 C17 C18 C19 0.07(17) . . . . ?
C12 C11 C10 C9 -2.43(17) . . . . ?
C12 C11 C10 C14 174.56(14) . . . . ?
C12 C7 C8 C9 -0.90(16) . . . . ?
C12 C7 C8 C13 179.00(14) . . . . ?
C8 C9 C10 C11 2.44(18) . . . . ?
C8 C9 C10 C14 -174.52(14) . . . . ?
C3 C4 C5 C6 70.35(14) . . . . ?
C17 C18 C19 C23 177.61(14) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
