# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_pj-fqm-f1_autored
_database_code_depnum_ccdc_archive 'CCDC 2463879'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS 
France
;
_audit_update_record             
;
2025-06-12 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;

_audit_creation_date             2022-06-08T18:05:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H42 N2 O2'
_chemical_formula_sum            'C42 H42 N2 O2'
_chemical_formula_weight         606.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5529(2)
_cell_length_b                   14.0354(4)
_cell_length_c                   16.8483(5)
_cell_angle_alpha                110.038(2)
_cell_angle_beta                 98.621(2)
_cell_angle_gamma                90.387(2)
_cell_volume                     1655.73(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200.0(2)
_cell_measurement_reflns_used    7936
_cell_measurement_theta_min      3.308
_cell_measurement_theta_max      75.846

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.095
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             648

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.68406
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      200.0(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_number            13789
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.829
_diffrn_reflns_theta_max         76.22
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.96
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.96
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.96
_reflns_Friedel_coverage         0
_reflns_number_total             6668
_reflns_number_gt                5865
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+0.1501P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6668
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.118
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.036

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.75648(15) 0.75035(8) 0.53363(7) 0.0338(2) Uani 1 1 d . . . . .
C2 C 0.73411(15) 0.64287(8) 0.52460(7) 0.0335(2) Uani 1 1 d . . . . .
C3 C 0.73776(14) 0.60294(8) 0.58901(7) 0.0333(2) Uani 1 1 d . . . . .
C4 C 0.73020(15) 0.65407(8) 0.68117(7) 0.0339(2) Uani 1 1 d . . . . .
C5 C 0.68392(17) 0.75053(9) 0.72823(7) 0.0398(2) Uani 1 1 d . . . . .
H5 H 0.649832 0.797789 0.700527 0.048 Uiso 1 1 calc R U . . .
C6 C 0.68781(18) 0.77742(10) 0.81601(8) 0.0457(3) Uani 1 1 d . . . . .
H6 H 0.656862 0.843434 0.848041 0.055 Uiso 1 1 calc R U . . .
C7 C 0.73629(19) 0.70914(11) 0.85746(8) 0.0485(3) Uani 1 1 d . . . . .
H7 H 0.743213 0.729633 0.917806 0.058 Uiso 1 1 calc R U . . .
C8 C 0.77460(18) 0.61127(10) 0.81119(8) 0.0446(3) Uani 1 1 d . . . . .
H8 H 0.805137 0.563852 0.839154 0.053 Uiso 1 1 calc R U . . .
C9 C 0.76768(15) 0.58345(9) 0.72318(7) 0.0366(2) Uani 1 1 d . . . . .
C10 C 0.79087(16) 0.48511(9) 0.65943(7) 0.0374(2) Uani 1 1 d . . . . .
C11 C 0.83282(19) 0.39344(10) 0.66954(9) 0.0466(3) Uani 1 1 d . . . . .
H11 H 0.850168 0.387931 0.724791 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8490(2) 0.31001(10) 0.59793(10) 0.0520(3) Uani 1 1 d . . . . .
H12 H 0.877903 0.246795 0.603936 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8231(2) 0.31871(9) 0.51725(9) 0.0491(3) Uani 1 1 d . . . . .
H13 H 0.834227 0.260968 0.46857 0.059 Uiso 1 1 calc R U . . .
C14 C 0.78127(18) 0.41044(9) 0.50647(8) 0.0429(3) Uani 1 1 d . . . . .
H14 H 0.76381 0.415273 0.45099 0.051 Uiso 1 1 calc R U . . .
C15 C 0.76526(15) 0.49503(8) 0.57795(7) 0.0353(2) Uani 1 1 d . . . . .
C16 C 0.66499(15) 0.71600(8) 0.38823(7) 0.0328(2) Uani 1 1 d . . . . .
C17 C 0.69619(15) 0.60959(8) 0.37843(7) 0.0336(2) Uani 1 1 d . . . . .
C18 C 0.60042(14) 0.75591(8) 0.32586(7) 0.0331(2) Uani 1 1 d . . . . .
C19 C 0.60533(15) 0.86665(9) 0.34114(7) 0.0348(2) Uani 1 1 d . . . . .
C20 C 0.65240(18) 0.95188(9) 0.41469(8) 0.0423(3) Uani 1 1 d . . . . .
H20 H 0.682501 0.944415 0.46896 0.051 Uiso 1 1 calc R U . . .
C21 C 0.65507(19) 1.04808(10) 0.40816(9) 0.0483(3) Uani 1 1 d . . . . .
H21 H 0.686392 1.106182 0.458439 0.058 Uiso 1 1 calc R U . . .
C22 C 0.61268(19) 1.06045(10) 0.32936(10) 0.0494(3) Uani 1 1 d . . . . .
H22 H 0.619371 1.126468 0.325848 0.059 Uiso 1 1 calc R U . . .
C23 C 0.56075(18) 0.97695(10) 0.25594(9) 0.0458(3) Uani 1 1 d . . . . .
H23 H 0.528578 0.985334 0.202122 0.055 Uiso 1 1 calc R U . . .
C24 C 0.55617(15) 0.88070(9) 0.26182(7) 0.0371(2) Uani 1 1 d . . . . .
C25 C 0.50489(15) 0.78170(9) 0.19593(7) 0.0371(2) Uani 1 1 d . . . . .
C26 C 0.43916(18) 0.75791(11) 0.10944(8) 0.0453(3) Uani 1 1 d . . . . .
H26 H 0.42826 0.809759 0.084975 0.054 Uiso 1 1 calc R U . . .
C27 C 0.38978(19) 0.65776(12) 0.05941(8) 0.0491(3) Uani 1 1 d . . . . .
H27 H 0.346119 0.6403 0.000007 0.059 Uiso 1 1 calc R U . . .
C28 C 0.40401(18) 0.58273(10) 0.09601(8) 0.0451(3) Uani 1 1 d . . . . .
H28 H 0.367663 0.514313 0.061363 0.054 Uiso 1 1 calc R U . . .
C29 C 0.47050(16) 0.60591(9) 0.18247(7) 0.0395(2) Uani 1 1 d . . . . .
H29 H 0.47736 0.553814 0.206691 0.047 Uiso 1 1 calc R U . . .
C30 C 0.52709(14) 0.70587(9) 0.23355(7) 0.0340(2) Uani 1 1 d . . . . .
C31 C 0.84998(16) 0.92092(8) 0.62129(7) 0.0370(2) Uani 1 1 d . . . . .
H31A H 0.732592 0.945275 0.604286 0.044 Uiso 1 1 calc R U . . .
H31B H 0.934134 0.930579 0.584539 0.044 Uiso 1 1 calc R U . . .
C32 C 0.92184(17) 0.97995(9) 0.71440(7) 0.0388(2) Uani 1 1 d . . . . .
H32A H 1.040013 0.955898 0.730701 0.047 Uiso 1 1 calc R U . . .
H32B H 0.838907 0.968234 0.750868 0.047 Uiso 1 1 calc R U . . .
C33 C 0.94133(16) 1.09327(9) 0.72898(7) 0.0380(2) Uani 1 1 d . . . . .
H33A H 1.025381 1.103996 0.69259 0.046 Uiso 1 1 calc R U . . .
H33B H 0.823278 1.115782 0.710472 0.046 Uiso 1 1 calc R U . . .
C34 C 1.00929(17) 1.15907(9) 0.82178(7) 0.0395(2) Uani 1 1 d . . . . .
H34A H 0.929829 1.145591 0.858937 0.047 Uiso 1 1 calc R U . . .
H34B H 1.131192 1.140275 0.839362 0.047 Uiso 1 1 calc R U . . .
C35 C 1.01521(18) 1.27182(9) 0.83458(8) 0.0434(3) Uani 1 1 d . . . . .
H35A H 0.89237 1.290685 0.818686 0.052 Uiso 1 1 calc R U . . .
H35B H 1.09065 1.284415 0.795509 0.052 Uiso 1 1 calc R U . . .
C36 C 1.0891(2) 1.33982(11) 0.92619(10) 0.0598(4) Uani 1 1 d . . . . .
H36A H 1.017071 1.326623 0.96553 0.09 Uiso 1 1 calc R U . . .
H36B H 1.083674 1.411244 0.93084 0.09 Uiso 1 1 calc R U . . .
H36C H 1.213938 1.325258 0.941011 0.09 Uiso 1 1 calc R U . . .
C37 C 0.73953(16) 0.44189(8) 0.29208(7) 0.0359(2) Uani 1 1 d . . . . .
H37A H 0.643771 0.412687 0.312673 0.043 Uiso 1 1 calc R U . . .
H37B H 0.855647 0.440084 0.327522 0.043 Uiso 1 1 calc R U . . .
C38 C 0.74439(17) 0.38065(9) 0.19915(7) 0.0389(2) Uani 1 1 d . . . . .
H38A H 0.837546 0.411347 0.178183 0.047 Uiso 1 1 calc R U . . .
H38B H 0.627035 0.381046 0.16408 0.047 Uiso 1 1 calc R U . . .
C39 C 0.78602(16) 0.27176(9) 0.19049(7) 0.0383(2) Uani 1 1 d . . . . .
H39A H 0.911648 0.271371 0.217523 0.046 Uiso 1 1 calc R U . . .
H39B H 0.707158 0.246828 0.222067 0.046 Uiso 1 1 calc R U . . .
C40 C 0.76079(17) 0.19919(9) 0.09814(7) 0.0412(3) Uani 1 1 d . . . . .
H40A H 0.635975 0.200585 0.070569 0.049 Uiso 1 1 calc R U . . .
H40B H 0.841967 0.222913 0.066812 0.049 Uiso 1 1 calc R U . . .
C41 C 0.7984(2) 0.09088(10) 0.09086(8) 0.0500(3) Uani 1 1 d . . . . .
H41A H 0.722067 0.068603 0.124961 0.06 Uiso 1 1 calc R U . . .
H41B H 0.925193 0.088988 0.115599 0.06 Uiso 1 1 calc R U . . .
C42 C 0.7636(3) 0.01674(12) -0.00107(10) 0.0657(4) Uani 1 1 d . . . . .
H42A H 0.637735 0.017357 -0.025756 0.099 Uiso 1 1 calc R U . . .
H42B H 0.789118 -0.051871 -0.00173 0.099 Uiso 1 1 calc R U . . .
H42C H 0.841449 0.037021 -0.034858 0.099 Uiso 1 1 calc R U . . .
N1 N 0.72017(13) 0.78325(7) 0.47087(6) 0.0349(2) Uani 1 1 d . . . . .
N2 N 0.72301(13) 0.57655(7) 0.44145(6) 0.0349(2) Uani 1 1 d . . . . .
O1 O 0.83000(12) 0.81439(6) 0.61110(5) 0.03942(19) Uani 1 1 d . . . . .
O2 O 0.70522(12) 0.54561(6) 0.29941(5) 0.03855(19) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.2868(14) . ?
C1 O1 1.3386(13) . ?
C1 C2 1.4694(15) . ?
C2 C3 1.3784(15) . ?
C2 N2 1.3807(14) . ?
C3 C4 1.4809(14) . ?
C3 C15 1.4814(15) . ?
C4 C5 1.3920(16) . ?
C4 C9 1.4100(15) . ?
C5 C6 1.3909(17) . ?
C5 H5 0.95 . ?
C6 C7 1.388(2) . ?
C6 H6 0.95 . ?
C7 C8 1.385(2) . ?
C7 H7 0.95 . ?
C8 C9 1.3907(16) . ?
C8 H8 0.95 . ?
C9 C10 1.4605(17) . ?
C10 C11 1.3872(16) . ?
C10 C15 1.4118(15) . ?
C11 C12 1.386(2) . ?
C11 H11 0.95 . ?
C12 C13 1.391(2) . ?
C12 H12 0.95 . ?
C13 C14 1.3924(17) . ?
C13 H13 0.95 . ?
C14 C15 1.3929(17) . ?
C14 H14 0.95 . ?
C16 C18 1.3817(15) . ?
C16 N1 1.3868(14) . ?
C16 C17 1.4699(14) . ?
C17 N2 1.2875(14) . ?
C17 O2 1.3388(13) . ?
C18 C19 1.4852(15) . ?
C18 C30 1.4856(14) . ?
C19 C20 1.3925(17) . ?
C19 C24 1.4127(15) . ?
C20 C21 1.3919(17) . ?
C20 H20 0.95 . ?
C21 C22 1.388(2) . ?
C21 H21 0.95 . ?
C22 C23 1.383(2) . ?
C22 H22 0.95 . ?
C23 C24 1.3885(17) . ?
C23 H23 0.95 . ?
C24 C25 1.4559(17) . ?
C25 C26 1.3888(16) . ?
C25 C30 1.4126(15) . ?
C26 C27 1.383(2) . ?
C26 H26 0.95 . ?
C27 C28 1.3883(19) . ?
C27 H27 0.95 . ?
C28 C29 1.3906(16) . ?
C28 H28 0.95 . ?
C29 C30 1.3949(16) . ?
C29 H29 0.95 . ?
C31 O1 1.4496(13) . ?
C31 C32 1.5133(14) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.5264(15) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.5247(15) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.5214(16) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.5263(17) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 O2 1.4468(13) . ?
C37 C38 1.5123(15) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.5242(15) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.5222(14) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.5149(17) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.5234(17) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 O1 119.83(10) . . ?
N1 C1 C2 123.63(10) . . ?
O1 C1 C2 116.39(9) . . ?
C3 C2 N2 118.38(10) . . ?
C3 C2 C1 127.57(10) . . ?
N2 C2 C1 113.82(9) . . ?
C2 C3 C4 130.11(10) . . ?
C2 C3 C15 124.20(10) . . ?
C4 C3 C15 105.54(9) . . ?
C5 C4 C9 118.63(10) . . ?
C5 C4 C3 132.69(10) . . ?
C9 C4 C3 108.52(10) . . ?
C6 C5 C4 119.70(11) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.93(12) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.25(11) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.00(12) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C4 121.25(11) . . ?
C8 C9 C10 130.09(11) . . ?
C4 C9 C10 108.65(10) . . ?
C11 C10 C15 121.37(11) . . ?
C11 C10 C9 130.15(11) . . ?
C15 C10 C9 108.47(10) . . ?
C12 C11 C10 119.07(12) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 120.08(12) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C12 C13 C14 121.26(12) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 119.26(11) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C10 118.95(11) . . ?
C14 C15 C3 132.37(10) . . ?
C10 C15 C3 108.50(10) . . ?
C18 C16 N1 117.88(10) . . ?
C18 C16 C17 128.51(10) . . ?
N1 C16 C17 113.46(9) . . ?
N2 C17 O2 119.06(10) . . ?
N2 C17 C16 123.78(10) . . ?
O2 C17 C16 117.08(9) . . ?
C16 C18 C19 123.14(10) . . ?
C16 C18 C30 131.33(10) . . ?
C19 C18 C30 105.41(9) . . ?
C20 C19 C24 118.73(11) . . ?
C20 C19 C18 132.66(10) . . ?
C24 C19 C18 108.58(10) . . ?
C21 C20 C19 119.57(11) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 121.04(13) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.19(11) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.21(11) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C19 121.19(12) . . ?
C23 C24 C25 130.39(11) . . ?
C19 C24 C25 108.42(10) . . ?
C26 C25 C30 121.66(12) . . ?
C26 C25 C24 129.29(11) . . ?
C30 C25 C24 109.03(10) . . ?
C27 C26 C25 119.12(12) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.99(11) . . ?
C26 C27 H27 120 . . ?
C28 C27 H27 120 . . ?
C27 C28 C29 121.19(12) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 119.82(11) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 118.09(10) . . ?
C29 C30 C18 133.53(10) . . ?
C25 C30 C18 108.25(10) . . ?
O1 C31 C32 108.11(9) . . ?
O1 C31 H31A 110.1 . . ?
C32 C31 H31A 110.1 . . ?
O1 C31 H31B 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C31 C32 C33 110.18(9) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 113.79(10) . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C33 112.10(10) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 113.50(11) . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 C38 108.66(9) . . ?
O2 C37 H37A 110 . . ?
C38 C37 H37A 110 . . ?
O2 C37 H37B 110 . . ?
C38 C37 H37B 110 . . ?
H37A C37 H37B 108.3 . . ?
C37 C38 C39 109.45(9) . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 113.56(9) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 112.83(10) . . ?
C41 C40 H40A 109 . . ?
C39 C40 H40A 109 . . ?
C41 C40 H40B 109 . . ?
C39 C40 H40B 109 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 C42 113.15(12) . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 N1 C16 120.48(9) . . ?
C17 N2 C2 120.42(10) . . ?
C1 O1 C31 116.96(8) . . ?
C17 O2 C37 115.78(8) . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
