# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_SHA_381_080125_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2484660'
loop_
_audit_author_name
_audit_author_address
'Hariharan Selvaraj'
;Bharathidasan university
India
;
_audit_update_record             
;
2025-09-02 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H27 N3 O'
_chemical_formula_sum            'C32 H27 N3 O'
_chemical_formula_weight         469.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9884(4)
_cell_length_b                   11.0210(4)
_cell_length_c                   14.0270(5)
_cell_angle_alpha                110.5340(10)
_cell_angle_beta                 104.0210(10)
_cell_angle_gamma                95.8980(10)
_cell_volume                     1235.23(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.41
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.199
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (BRUKER)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'i-mu-s microfocus source'
_diffrn_measurement_device_type  
'Bruker D8 QUEST diffractometer with PHOTON II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42504
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.017
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6126
_reflns_number_gt                4548
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker APEX4/SAINT'
_computing_data_reduction        'Bruker APEX4/SAINT'
_computing_structure_solution    'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²+0.4321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6126
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.894
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.87527(12) 0.30287(13) 0.68002(9) 0.0608(3) Uani 1 1 d . . . . .
N1 N 0.64038(15) 0.20253(12) 0.54890(9) 0.0424(3) Uani 1 1 d . . . . .
N3 N 0.66194(15) 0.41225(12) 1.00062(9) 0.0466(3) Uani 1 1 d . . . . .
N4 N 0.73574(16) 0.52210(12) 0.99647(10) 0.0482(3) Uani 1 1 d . . . . .
C1 C 0.6699(2) 0.39900(17) 0.45710(15) 0.0557(4) Uani 1 1 d . . . . .
H1 H 0.591179 0.396661 0.489284 0.067 Uiso 1 1 calc R U . . .
C2 C 0.74936(17) 0.29637(14) 0.43680(11) 0.0411(3) Uani 1 1 d . . . . .
C3 C 0.8663(2) 0.30375(17) 0.38926(13) 0.0528(4) Uani 1 1 d . . . . .
H3 H 0.921806 0.236044 0.375339 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9023(2) 0.40984(19) 0.36210(14) 0.0609(4) Uani 1 1 d . . . . .
H4 H 0.980810 0.412785 0.329834 0.073 Uiso 1 1 calc R U . . .
C5 C 0.8223(2) 0.51040(17) 0.38269(13) 0.0575(4) Uani 1 1 d . . . . .
H5 H 0.846553 0.581950 0.364634 0.069 Uiso 1 1 calc R U . . .
C6 C 0.7065(2) 0.50557(18) 0.42996(16) 0.0618(5) Uani 1 1 d . . . . .
H6 H 0.651994 0.573965 0.443941 0.074 Uiso 1 1 calc R U . . .
C7 C 0.7131(2) 0.17790(15) 0.46395(12) 0.0485(4) Uani 1 1 d . . . . .
H7A H 0.643990 0.106218 0.400455 0.058 Uiso 1 1 calc R U . . .
H7B H 0.809776 0.148958 0.484741 0.058 Uiso 1 1 calc R U . . .
C8 C 0.48302(16) 0.17291(13) 0.53805(11) 0.0391(3) Uani 1 1 d . . . . .
C9 C 0.46500(16) 0.21969(12) 0.64088(11) 0.0370(3) Uani 1 1 d . . . . .
C10 C 0.71870(16) 0.26683(14) 0.65589(11) 0.0408(3) Uani 1 1 d . . . . .
C11 C 0.3561(2) 0.10983(15) 0.44647(12) 0.0513(4) Uani 1 1 d . . . . .
H11 H 0.369836 0.079205 0.379059 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2094(2) 0.09450(17) 0.45944(15) 0.0596(4) Uani 1 1 d . . . . .
H12 H 0.122489 0.052790 0.399558 0.072 Uiso 1 1 calc R U . . .
C13 C 0.18826(19) 0.13994(17) 0.56004(15) 0.0568(4) Uani 1 1 d . . . . .
H13 H 0.087604 0.128373 0.566269 0.068 Uiso 1 1 calc R U . . .
C14 C 0.31445(17) 0.20197(14) 0.65083(13) 0.0461(3) Uani 1 1 d . . . . .
H14 H 0.299251 0.231595 0.717844 0.055 Uiso 1 1 calc R U . . .
C15 C 0.65199(16) 0.35545(13) 0.83184(11) 0.0392(3) Uani 1 1 d . . . . .
C16 C 0.61052(17) 0.30993(14) 0.90413(11) 0.0415(3) Uani 1 1 d . . . . .
C17 C 0.72910(17) 0.48931(14) 0.89399(11) 0.0423(3) Uani 1 1 d . . . . .
C18 C 0.9676(2) 0.2989(3) 0.77486(15) 0.0769(6) Uani 1 1 d . . . . .
H18A H 1.071912 0.293543 0.770779 0.115 Uiso 1 1 calc R U . . .
H18B H 0.922838 0.222728 0.784527 0.115 Uiso 1 1 calc R U . . .
H18C H 0.970992 0.377719 0.834097 0.115 Uiso 1 1 calc R U . . .
C19 C 0.52430(18) 0.17956(14) 0.88858(11) 0.0435(3) Uani 1 1 d . . . . .
C20 C 0.5798(2) 0.06577(16) 0.84809(13) 0.0575(4) Uani 1 1 d . . . . .
H20 H 0.673450 0.070743 0.831078 0.069 Uiso 1 1 calc R U . . .
C21 C 0.4957(3) -0.05605(17) 0.83281(16) 0.0725(6) Uani 1 1 d . . . . .
H21 H 0.532782 -0.132575 0.804862 0.087 Uiso 1 1 calc R U . . .
C22 C 0.3594(3) -0.06403(19) 0.85852(16) 0.0741(6) Uani 1 1 d . . . . .
H22 H 0.304167 -0.145830 0.848596 0.089 Uiso 1 1 calc R U . . .
C23 C 0.3032(3) 0.04786(19) 0.89889(17) 0.0721(5) Uani 1 1 d . . . . .
H23 H 0.210144 0.041954 0.916441 0.087 Uiso 1 1 calc R U . . .
C24 C 0.3846(2) 0.16942(17) 0.91360(15) 0.0578(4) Uani 1 1 d . . . . .
H24 H 0.345446 0.245081 0.940465 0.069 Uiso 1 1 calc R U . . .
C25 C 0.6557(2) 0.41504(18) 1.10372(13) 0.0606(5) Uani 1 1 d . . . . .
H25A H 0.582920 0.338353 1.093804 0.091 Uiso 1 1 calc R U . . .
H25B H 0.622255 0.493566 1.140550 0.091 Uiso 1 1 calc R U . . .
H25C H 0.757906 0.415036 1.145059 0.091 Uiso 1 1 calc R U . . .
C26 C 0.79099(18) 0.59367(14) 0.86218(12) 0.0459(3) Uani 1 1 d . . . . .
C27 C 0.7158(2) 0.60347(17) 0.76773(14) 0.0561(4) Uani 1 1 d . . . . .
H27 H 0.627550 0.539903 0.720501 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7704(3) 0.70674(19) 0.74252(17) 0.0682(5) Uani 1 1 d . . . . .
H28 H 0.719026 0.711470 0.678247 0.082 Uiso 1 1 calc R U . . .
C29 C 0.8985(3) 0.80151(19) 0.81093(18) 0.0729(6) Uani 1 1 d . . . . .
H29 H 0.933286 0.871722 0.794201 0.088 Uiso 1 1 calc R U . . .
C30 C 0.9762(3) 0.7929(2) 0.90502(18) 0.0815(7) Uani 1 1 d . . . . .
H30 H 1.064287 0.857097 0.951710 0.098 Uiso 1 1 calc R U . . .
C31 C 0.9240(2) 0.68898(19) 0.93044(15) 0.0684(5) Uani 1 1 d . . . . .
H31 H 0.978153 0.682940 0.993573 0.082 Uiso 1 1 calc R U . . .
C32 C 0.61772(16) 0.28176(13) 0.71648(10) 0.0376(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C10 1.3464(17) . ?
O2 C18 1.405(2) . ?
N1 C10 1.3745(18) . ?
N1 C8 1.3770(19) . ?
N1 C7 1.4521(18) . ?
N3 N4 1.3462(17) . ?
N3 C16 1.3550(18) . ?
N3 C25 1.4506(19) . ?
N4 C17 1.3379(18) . ?
C1 C2 1.381(2) . ?
C1 C6 1.388(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(2) . ?
C2 C7 1.509(2) . ?
C3 C4 1.382(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C11 1.391(2) . ?
C8 C9 1.4075(19) . ?
C9 C14 1.395(2) . ?
C9 C32 1.4386(19) . ?
C10 C32 1.3711(19) . ?
C11 C12 1.375(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.3858(19) . ?
C15 C17 1.4183(19) . ?
C15 C32 1.4690(19) . ?
C16 C19 1.4772(19) . ?
C17 C26 1.477(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.382(2) . ?
C19 C24 1.388(2) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.380(2) . ?
C26 C31 1.389(2) . ?
C27 C28 1.383(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.361(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9300 . ?
C31 H31 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
C10 O2 C18 117.42(13) . . ?
C10 N1 C8 107.82(11) . . ?
C10 N1 C7 124.96(13) . . ?
C8 N1 C7 127.15(12) . . ?
N4 N3 C16 112.43(11) . . ?
N4 N3 C25 118.30(12) . . ?
C16 N3 C25 129.15(13) . . ?
C17 N4 N3 105.19(11) . . ?
C2 C1 C6 120.69(15) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C1 C2 C3 117.94(14) . . ?
C1 C2 C7 122.69(13) . . ?
C3 C2 C7 119.37(13) . . ?
C4 C3 C2 121.25(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.99(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.85(16) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.27(16) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
N1 C7 C2 114.18(12) . . ?
N1 C7 H7A 108.7 . . ?
C2 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C2 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C11 129.98(14) . . ?
N1 C8 C9 107.77(12) . . ?
C11 C8 C9 122.25(14) . . ?
C14 C9 C8 118.62(13) . . ?
C14 C9 C32 133.45(13) . . ?
C8 C9 C32 107.91(12) . . ?
O2 C10 C32 133.23(13) . . ?
O2 C10 N1 115.14(12) . . ?
C32 C10 N1 111.62(12) . . ?
C12 C11 C8 117.46(15) . . ?
C12 C11 H11 121.3 . . ?
C8 C11 H11 121.3 . . ?
C11 C12 C13 121.48(15) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 120.97(16) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 119.22(15) . . ?
C13 C14 H14 120.4 . . ?
C9 C14 H14 120.4 . . ?
C16 C15 C17 104.29(12) . . ?
C16 C15 C32 127.24(12) . . ?
C17 C15 C32 128.44(12) . . ?
N3 C16 C15 106.94(12) . . ?
N3 C16 C19 122.27(12) . . ?
C15 C16 C19 130.78(12) . . ?
N4 C17 C15 111.15(12) . . ?
N4 C17 C26 118.11(12) . . ?
C15 C17 C26 130.63(13) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.85(14) . . ?
C20 C19 C16 120.95(14) . . ?
C24 C19 C16 120.19(14) . . ?
C19 C20 C21 119.97(18) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.38(18) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.25(17) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.10(19) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.45(17) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 118.34(15) . . ?
C27 C26 C17 121.68(14) . . ?
C31 C26 C17 119.90(15) . . ?
C26 C27 C28 120.75(17) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 120.59(19) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.62(17) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 120.29(18) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.38(19) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C10 C32 C9 104.86(12) . . ?
C10 C32 C15 128.61(13) . . ?
C9 C32 C15 126.28(12) . . ?

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
C16 N3 N4 C17 0.90(17) . . . . ?
C25 N3 N4 C17 177.37(15) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C6 C1 C2 C7 -179.49(16) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C7 C2 C3 C4 179.35(15) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C10 N1 C7 C2 -78.64(18) . . . . ?
C8 N1 C7 C2 97.86(17) . . . . ?
C1 C2 C7 N1 -24.2(2) . . . . ?
C3 C2 C7 N1 155.97(14) . . . . ?
C10 N1 C8 C11 179.28(14) . . . . ?
C7 N1 C8 C11 2.3(2) . . . . ?
C10 N1 C8 C9 -0.28(15) . . . . ?
C7 N1 C8 C9 -177.26(12) . . . . ?
N1 C8 C9 C14 179.58(12) . . . . ?
C11 C8 C9 C14 0.0(2) . . . . ?
N1 C8 C9 C32 0.90(15) . . . . ?
C11 C8 C9 C32 -178.70(12) . . . . ?
C18 O2 C10 C32 35.2(3) . . . . ?
C18 O2 C10 N1 -145.47(16) . . . . ?
C8 N1 C10 O2 -179.97(12) . . . . ?
C7 N1 C10 O2 -2.9(2) . . . . ?
C8 N1 C10 C32 -0.49(16) . . . . ?
C7 N1 C10 C32 176.57(13) . . . . ?
N1 C8 C11 C12 -179.30(14) . . . . ?
C9 C8 C11 C12 0.2(2) . . . . ?
C8 C11 C12 C13 -0.1(2) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C9 0.4(2) . . . . ?
C8 C9 C14 C13 -0.3(2) . . . . ?
C32 C9 C14 C13 178.00(14) . . . . ?
N4 N3 C16 C15 -0.45(18) . . . . ?
C25 N3 C16 C15 -176.45(16) . . . . ?
N4 N3 C16 C19 -179.20(13) . . . . ?
C25 N3 C16 C19 4.8(3) . . . . ?
C17 C15 C16 N3 -0.17(16) . . . . ?
C32 C15 C16 N3 -178.16(14) . . . . ?
C17 C15 C16 C19 178.43(15) . . . . ?
C32 C15 C16 C19 0.4(3) . . . . ?
N3 N4 C17 C15 -1.00(17) . . . . ?
N3 N4 C17 C26 175.60(13) . . . . ?
C16 C15 C17 N4 0.74(17) . . . . ?
C32 C15 C17 N4 178.70(14) . . . . ?
C16 C15 C17 C26 -175.30(15) . . . . ?
C32 C15 C17 C26 2.7(3) . . . . ?
N3 C16 C19 C20 -121.82(17) . . . . ?
C15 C16 C19 C20 59.8(2) . . . . ?
N3 C16 C19 C24 58.8(2) . . . . ?
C15 C16 C19 C24 -119.57(19) . . . . ?
C24 C19 C20 C21 0.2(3) . . . . ?
C16 C19 C20 C21 -179.15(16) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C19 -0.6(3) . . . . ?
C20 C19 C24 C23 0.4(3) . . . . ?
C16 C19 C24 C23 179.77(16) . . . . ?
N4 C17 C26 C27 -139.66(16) . . . . ?
C15 C17 C26 C27 36.1(2) . . . . ?
N4 C17 C26 C31 37.2(2) . . . . ?
C15 C17 C26 C31 -146.98(18) . . . . ?
C31 C26 C27 C28 -0.9(3) . . . . ?
C17 C26 C27 C28 175.97(16) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C26 -1.1(3) . . . . ?
C27 C26 C31 C30 1.8(3) . . . . ?
C17 C26 C31 C30 -175.18(19) . . . . ?
O2 C10 C32 C9 -179.63(16) . . . . ?
N1 C10 C32 C9 1.02(15) . . . . ?
O2 C10 C32 C15 5.8(3) . . . . ?
N1 C10 C32 C15 -173.54(13) . . . . ?
C14 C9 C32 C10 -179.56(15) . . . . ?
C8 C9 C32 C10 -1.16(14) . . . . ?
C14 C9 C32 C15 -4.8(2) . . . . ?
C8 C9 C32 C15 173.57(13) . . . . ?
C16 C15 C32 C10 -129.41(17) . . . . ?
C17 C15 C32 C10 53.1(2) . . . . ?
C16 C15 C32 C9 57.1(2) . . . . ?
C17 C15 C32 C9 -120.39(17) . . . . ?

_refine_diff_density_max         0.179
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.032

####################################################################### 
# 
# 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_sm_final
_audit_block_doi                 10.5517/ccdc.csd.cc2jsjsn
_database_code_depnum_ccdc_archive 'CCDC 2347282'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.cgd.4c00869 2024
loop_
_audit_author_name
_audit_author_address
'Brian Rotermund'
;Colorado School of Mines
United States of America
;
_audit_update_record             
;
2024-04-10 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2024-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 N6 O9 Sm, N6 O18 Sm'
_chemical_formula_sum            'C24 H48 N12 O27 Sm2'
_chemical_formula_weight         1237.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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                   11.0524(9)
_cell_length_b                   13.2206(10)
_cell_length_c                   15.5292(13)
_cell_angle_alpha                89.481(3)
_cell_angle_beta                 89.181(3)
_cell_angle_gamma                74.888(3)
_cell_volume                     2190.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.404
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_T_max  0.5865
_exptl_absorpt_correction_T_min  0.4324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.7373.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.146
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            92450
_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         27.163
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                8779
_reflns_number_total             9688
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²+4.1401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C4(H4A,H4B), C14(H14A,H14B), C5(H5A,H5B),
 C13(H13A,H13B)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C),
 C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C),
  C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C)
;
_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
Sm1 Sm 0.50068(2) 0.69677(2) 0.25060(2) 0.01523(4) Uani 1 1 d . . . . .
Sm2 Sm -0.10449(2) 0.77689(2) 0.78081(2) 0.01558(4) Uani 1 1 d . . . . .
O19 O 0.22664(17) 0.74784(15) 0.92382(12) 0.0250(4) Uani 1 1 d . . . . .
O1 O 0.54967(17) 0.64647(14) 0.10310(11) 0.0211(4) Uani 1 1 d . . . . .
O18 O -0.26844(16) 0.84804(14) 0.66692(11) 0.0208(4) Uani 1 1 d . . . . .
O8 O 0.42242(16) 0.85227(13) 0.15650(11) 0.0178(4) Uani 1 1 d . . . . .
O11 O -0.16526(17) 0.86674(14) 0.92827(12) 0.0215(4) Uani 1 1 d . . . . .
O20 O 0.05858(17) 0.69789(14) 0.89428(12) 0.0204(4) Uani 1 1 d . . . . .
O21 O 0.08213(17) 0.84283(14) 0.84086(12) 0.0210(4) Uani 1 1 d . . . . .
O12 O -0.20078(17) 0.71463(14) 0.91541(12) 0.0216(4) Uani 1 1 d . . . . .
O3 O 0.64634(16) 0.65584(14) 0.36702(11) 0.0206(4) Uani 1 1 d . . . . .
O9 O 0.29049(16) 0.72670(14) 0.19882(12) 0.0207(4) Uani 1 1 d . . . . .
O14 O -0.14761(17) 0.97716(14) 0.77043(11) 0.0217(4) Uani 1 1 d . . . . .
O23 O -0.03634(18) 0.68367(16) 0.63386(12) 0.0260(4) Uani 1 1 d . . . . .
O26 O -0.24056(17) 0.65074(14) 0.74023(12) 0.0235(4) Uani 1 1 d . . . . .
O16 O -0.46639(18) 0.92287(16) 0.69081(13) 0.0289(4) Uani 1 1 d . . . . .
O7 O 0.62076(16) 0.82545(14) 0.24439(11) 0.0195(4) Uani 1 1 d . . . . .
O6 O 0.51400(18) 0.51200(14) 0.25527(12) 0.0219(4) Uani 1 1 d . . . . .
O2 O 0.72122(16) 0.60202(14) 0.21379(11) 0.0194(4) Uani 1 1 d . . . . .
O4 O 0.39760(17) 0.81788(15) 0.35927(12) 0.0231(4) Uani 1 1 d . . . . .
O17 O -0.34011(17) 0.86390(15) 0.79720(12) 0.0230(4) Uani 1 1 d . . . . .
O15 O -0.02705(18) 0.89228(15) 0.67061(12) 0.0248(4) Uani 1 1 d . . . . .
O25 O -0.1727(2) 0.48061(15) 0.73952(13) 0.0316(5) Uani 1 1 d . . . . .
O27 O -0.05858(17) 0.57664(14) 0.79112(12) 0.0212(4) Uani 1 1 d . . . . .
N6 N 0.1200(2) 0.81243(16) 0.12429(14) 0.0192(4) Uani 1 1 d . . . . .
O22 O 0.1552(2) 0.61275(16) 0.59087(13) 0.0335(5) Uani 1 1 d . . . . .
O5 O 0.38298(17) 0.63004(14) 0.36847(12) 0.0226(4) Uani 1 1 d . . . . .
O10 O -0.2333(2) 0.79411(16) 1.03901(12) 0.0299(4) Uani 1 1 d . . . . .
O24 O 0.11737(18) 0.68303(15) 0.71777(12) 0.0251(4) Uani 1 1 d . . . . .
N10 N 0.12558(19) 0.76311(16) 0.88715(13) 0.0183(4) Uani 1 1 d . . . . .
O13 O -0.0658(2) 1.06265(16) 0.67465(14) 0.0324(5) Uani 1 1 d . . . . .
N1 N 0.6606(2) 0.55110(17) -0.00499(14) 0.0213(4) Uani 1 1 d . . . . .
N7 N -0.20107(19) 0.79173(17) 0.96264(14) 0.0189(4) Uani 1 1 d . . . . .
N9 N -0.3614(2) 0.88024(16) 0.71719(14) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.8306(2) 0.6761(2) 0.41154(16) 0.0344(6) Uani 1 1 d . . . . .
N5 N 0.6790(2) 0.96364(17) 0.18737(14) 0.0202(4) Uani 1 1 d . . . . .
N8 N -0.0800(2) 0.97948(17) 0.70428(14) 0.0216(5) Uani 1 1 d . . . . .
N12 N -0.1582(2) 0.56753(17) 0.75679(14) 0.0209(4) Uani 1 1 d . . . . .
N3 N 0.2694(2) 0.87539(18) 0.47320(15) 0.0261(5) Uani 1 1 d . . . . .
N11 N 0.0809(2) 0.65912(17) 0.64626(15) 0.0239(5) Uani 1 1 d . . . . .
C24 C 0.0557(2) 0.8998(2) 0.06897(17) 0.0227(5) Uani 1 1 d . . . . .
H24A H 0.024736 0.962820 0.103962 0.034 Uiso 1 1 calc R U . . .
H24B H -0.015050 0.882209 0.040986 0.034 Uiso 1 1 calc R U . . .
H24C H 0.114347 0.912836 0.024970 0.034 Uiso 1 1 calc R U . . .
N4 N 0.5237(2) 0.35945(17) 0.32502(15) 0.0243(5) Uani 1 1 d . . . . .
C22 C 0.3144(2) 0.86428(19) 0.10454(16) 0.0173(5) Uani 1 1 d . . . . .
H22A H 0.338859 0.840612 0.044999 0.021 Uiso 1 1 calc R U . . .
H22B H 0.265517 0.938554 0.102689 0.021 Uiso 1 1 calc R U . . .
C23 C 0.2379(2) 0.79682(19) 0.14657(16) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.6483(2) 0.58621(19) 0.07478(16) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.7768(3) 0.4816(2) -0.03878(17) 0.0271(6) Uani 1 1 d . . . . .
H2A H 0.832231 0.523654 -0.059942 0.041 Uiso 1 1 calc R U . . .
H2B H 0.757378 0.440202 -0.086154 0.041 Uiso 1 1 calc R U . . .
H2C H 0.818569 0.434558 0.007127 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5623(3) 0.5926(2) -0.06763(18) 0.0284(6) Uani 1 1 d . . . . .
H3A H 0.484740 0.628058 -0.037287 0.043 Uiso 1 1 calc R U . . .
H3B H 0.547955 0.534867 -0.101729 0.043 Uiso 1 1 calc R U . . .
H3C H 0.588450 0.642553 -0.105877 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7608(2) 0.6452(2) 0.35455(16) 0.0200(5) Uani 1 1 d . . . . .
C21 C 0.5033(2) 0.91284(19) 0.12546(16) 0.0188(5) Uani 1 1 d . . . . .
H21A H 0.457438 0.987711 0.120952 0.023 Uiso 1 1 calc R U . . .
H21B H 0.537914 0.888142 0.067966 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4832(2) 0.4624(2) 0.31693(17) 0.0211(5) Uani 1 1 d . . . . .
C12 C 0.3208(2) 0.8039(2) 0.41513(16) 0.0208(5) Uani 1 1 d . . . . .
C18 C 0.6072(2) 0.89787(19) 0.19042(16) 0.0175(5) Uani 1 1 d . . . . .
C4 C 0.7601(2) 0.5525(2) 0.13345(16) 0.0208(5) Uani 1 1 d . . . . .
H4A H 0.784686 0.475383 0.140475 0.025 Uiso 1 1 calc R U . . .
H4B H 0.832442 0.574983 0.109414 0.025 Uiso 1 1 calc R U . . .
C25 C 0.0439(3) 0.7486(2) 0.1638(2) 0.0294(6) Uani 1 1 d . . . . .
H25A H -0.009389 0.788806 0.209263 0.044 Uiso 1 1 calc R U . . .
H25B H 0.099010 0.685019 0.188582 0.044 Uiso 1 1 calc R U . . .
H25C H -0.008748 0.729347 0.119884 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3009(4) 0.9753(2) 0.4742(2) 0.0412(8) Uani 1 1 d . . . . .
H11A H 0.369164 0.973820 0.432923 0.062 Uiso 1 1 calc R U . . .
H11B H 0.327433 0.988218 0.532118 0.062 Uiso 1 1 calc R U . . .
H11C H 0.227194 1.031308 0.458309 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3939(3) 0.5219(2) 0.38492(18) 0.0248(6) Uani 1 1 d . . . . .
H14A H 0.311196 0.506557 0.380842 0.030 Uiso 1 1 calc R U . . .
H14B H 0.427468 0.502110 0.443217 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8208(2) 0.5998(2) 0.27071(17) 0.0229(5) Uani 1 1 d . . . . .
H5A H 0.875628 0.642086 0.247233 0.027 Uiso 1 1 calc R U . . .
H5B H 0.871838 0.526958 0.279448 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7730(3) 0.7313(3) 0.4887(2) 0.0469(9) Uani 1 1 d . . . . .
H8A H 0.685906 0.768782 0.476806 0.070 Uiso 1 1 calc R U . . .
H8B H 0.819512 0.781496 0.505783 0.070 Uiso 1 1 calc R U . . .
H8C H 0.774693 0.680697 0.535524 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4830(3) 0.3004(2) 0.3943(2) 0.0324(7) Uani 1 1 d . . . . .
H16A H 0.471206 0.341594 0.447412 0.049 Uiso 1 1 calc R U . . .
H16B H 0.546820 0.234293 0.403398 0.049 Uiso 1 1 calc R U . . .
H16C H 0.403710 0.285689 0.378844 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6634(3) 1.0446(2) 0.12089(19) 0.0271(6) Uani 1 1 d . . . . .
H19A H 0.669416 1.012179 0.063949 0.041 Uiso 1 1 calc R U . . .
H19B H 0.729226 1.081446 0.126234 0.041 Uiso 1 1 calc R U . . .
H19C H 0.581118 1.094578 0.127839 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7694(3) 0.9623(2) 0.25478(19) 0.0274(6) Uani 1 1 d . . . . .
H20A H 0.740098 1.024529 0.290858 0.041 Uiso 1 1 calc R U . . .
H20B H 0.850619 0.962210 0.228617 0.041 Uiso 1 1 calc R U . . .
H20C H 0.778355 0.899152 0.290293 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5986(3) 0.2967(2) 0.2567(2) 0.0300(6) Uani 1 1 d . . . . .
H17A H 0.550271 0.252928 0.230256 0.045 Uiso 1 1 calc R U . . .
H17B H 0.675524 0.251818 0.281122 0.045 Uiso 1 1 calc R U . . .
H17C H 0.620227 0.343135 0.212991 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1683(3) 0.8652(3) 0.5317(2) 0.0340(7) Uani 1 1 d . . . . .
H10A H 0.132548 0.809375 0.511416 0.051 Uiso 1 1 calc R U . . .
H10B H 0.102967 0.931529 0.533222 0.051 Uiso 1 1 calc R U . . .
H10C H 0.201650 0.847930 0.589682 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2888(3) 0.6989(2) 0.41808(19) 0.0279(6) Uani 1 1 d . . . . .
H13A H 0.288849 0.673229 0.478158 0.033 Uiso 1 1 calc R U . . .
H13B H 0.205126 0.705157 0.393355 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9662(3) 0.6590(5) 0.4030(2) 0.0697(15) Uani 1 1 d . . . . .
H7A H 0.999833 0.600457 0.363732 0.104 Uiso 1 1 calc R U . . .
H7B H 1.004747 0.642478 0.459602 0.104 Uiso 1 1 calc R U . . .
H7C H 0.985068 0.722477 0.379920 0.104 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
Sm1 O1 2.4055(18) . ?
Sm1 O8 2.4829(17) . ?
Sm1 O3 2.4009(17) . ?
Sm1 O9 2.4018(17) . ?
Sm1 O7 2.4157(17) . ?
Sm1 O6 2.4090(18) . ?
Sm1 O2 2.4936(17) . ?
Sm1 O4 2.3984(18) . ?
Sm1 O5 2.5145(18) . ?
Sm2 O18 2.5434(18) . ?
Sm2 O11 2.5876(18) . ?
Sm2 O20 2.5535(18) . ?
Sm2 O21 2.6252(18) . ?
Sm2 O12 2.5576(18) . ?
Sm2 O14 2.5690(18) . ?
Sm2 O23 2.6098(19) . ?
Sm2 O26 2.6065(19) . ?
Sm2 O17 2.5679(19) . ?
Sm2 O15 2.5652(19) . ?
Sm2 O27 2.5663(18) . ?
Sm2 O24 2.6225(19) . ?
O19 N10 1.229(3) . ?
O1 C1 1.248(3) . ?
O18 N9 1.265(3) . ?
O8 C22 1.424(3) . ?
O8 C21 1.424(3) . ?
O11 N7 1.270(3) . ?
O20 N10 1.278(3) . ?
O21 N10 1.261(3) . ?
O12 N7 1.260(3) . ?
O3 C6 1.248(3) . ?
O9 C23 1.255(3) . ?
O14 N8 1.267(3) . ?
O23 N11 1.268(3) . ?
O26 N12 1.259(3) . ?
O16 N9 1.225(3) . ?
O7 C18 1.247(3) . ?
O6 C15 1.249(3) . ?
O2 C4 1.422(3) . ?
O2 C5 1.416(3) . ?
O4 C12 1.251(3) . ?
O17 N9 1.274(3) . ?
O15 N8 1.263(3) . ?
O25 N12 1.234(3) . ?
O27 N12 1.264(3) . ?
N6 C24 1.466(3) . ?
N6 C23 1.317(3) . ?
N6 C25 1.462(3) . ?
O22 N11 1.232(3) . ?
O5 C14 1.424(3) . ?
O5 C13 1.415(3) . ?
O10 N7 1.232(3) . ?
O24 N11 1.257(3) . ?
O13 N8 1.234(3) . ?
N1 C1 1.319(3) . ?
N1 C2 1.464(3) . ?
N1 C3 1.461(3) . ?
N2 C6 1.318(3) . ?
N2 C8 1.459(4) . ?
N2 C7 1.460(4) . ?
N5 C18 1.322(3) . ?
N5 C19 1.460(3) . ?
N5 C20 1.454(3) . ?
N3 C12 1.323(3) . ?
N3 C11 1.451(4) . ?
N3 C10 1.463(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N4 C15 1.323(3) . ?
N4 C16 1.457(4) . ?
N4 C17 1.460(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.517(3) . ?
C1 C4 1.514(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 C5 1.509(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C18 1.511(4) . ?
C15 C14 1.512(4) . ?
C12 C13 1.519(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
O1 Sm1 O8 71.10(6) . . ?
O1 Sm1 O7 92.57(6) . . ?
O1 Sm1 O6 77.91(6) . . ?
O1 Sm1 O2 62.09(6) . . ?
O1 Sm1 O5 133.26(6) . . ?
O8 Sm1 O2 111.78(6) . . ?
O8 Sm1 O5 127.63(6) . . ?
O3 Sm1 O1 124.89(6) . . ?
O3 Sm1 O8 134.49(6) . . ?
O3 Sm1 O9 149.77(6) . . ?
O3 Sm1 O7 73.69(6) . . ?
O3 Sm1 O6 83.95(6) . . ?
O3 Sm1 O2 62.86(6) . . ?
O3 Sm1 O5 75.70(6) . . ?
O9 Sm1 O1 81.58(6) . . ?
O9 Sm1 O8 63.06(6) . . ?
O9 Sm1 O7 124.08(6) . . ?
O9 Sm1 O6 88.60(6) . . ?
O9 Sm1 O2 141.55(6) . . ?
O9 Sm1 O5 74.95(6) . . ?
O7 Sm1 O8 62.53(6) . . ?
O7 Sm1 O2 72.77(6) . . ?
O7 Sm1 O5 134.01(6) . . ?
O6 Sm1 O8 140.20(6) . . ?
O6 Sm1 O7 144.59(6) . . ?
O6 Sm1 O2 72.66(6) . . ?
O6 Sm1 O5 61.91(6) . . ?
O2 Sm1 O5 120.58(6) . . ?
O4 Sm1 O1 152.48(6) . . ?
O4 Sm1 O8 81.77(6) . . ?
O4 Sm1 O3 77.87(6) . . ?
O4 Sm1 O9 82.14(6) . . ?
O4 Sm1 O7 78.49(6) . . ?
O4 Sm1 O6 123.67(6) . . ?
O4 Sm1 O2 136.21(6) . . ?
O4 Sm1 O5 62.02(6) . . ?
O18 Sm2 O11 112.17(6) . . ?
O18 Sm2 O20 177.61(6) . . ?
O18 Sm2 O21 133.02(6) . . ?
O18 Sm2 O12 111.76(6) . . ?
O18 Sm2 O14 69.92(6) . . ?
O18 Sm2 O23 69.55(6) . . ?
O18 Sm2 O26 65.35(6) . . ?
O18 Sm2 O17 49.85(6) . . ?
O18 Sm2 O15 68.57(6) . . ?
O18 Sm2 O27 110.55(6) . . ?
O18 Sm2 O24 114.04(6) . . ?
O11 Sm2 O21 69.68(6) . . ?
O11 Sm2 O23 178.24(6) . . ?
O11 Sm2 O26 113.34(6) . . ?
O11 Sm2 O24 129.67(6) . . ?
O20 Sm2 O11 69.03(6) . . ?
O20 Sm2 O21 49.21(5) . . ?
O20 Sm2 O12 67.28(6) . . ?
O20 Sm2 O14 112.46(6) . . ?
O20 Sm2 O23 109.26(6) . . ?
O20 Sm2 O26 112.32(6) . . ?
O20 Sm2 O17 130.29(6) . . ?
O20 Sm2 O15 113.05(6) . . ?
O20 Sm2 O27 67.07(6) . . ?
O20 Sm2 O24 65.60(6) . . ?
O12 Sm2 O11 49.61(6) . . ?
O12 Sm2 O21 103.70(6) . . ?
O12 Sm2 O14 113.33(6) . . ?
O12 Sm2 O23 130.40(6) . . ?
O12 Sm2 O26 69.09(6) . . ?
O12 Sm2 O17 67.30(6) . . ?
O12 Sm2 O15 162.51(6) . . ?
O12 Sm2 O27 67.04(6) . . ?
O12 Sm2 O24 123.93(6) . . ?
O14 Sm2 O11 67.68(6) . . ?
O14 Sm2 O21 68.24(6) . . ?
O14 Sm2 O23 113.01(6) . . ?
O14 Sm2 O26 131.46(6) . . ?
O14 Sm2 O24 111.51(6) . . ?
O23 Sm2 O21 108.96(6) . . ?
O23 Sm2 O24 48.62(6) . . ?
O26 Sm2 O21 160.24(6) . . ?
O26 Sm2 O23 67.53(6) . . ?
O26 Sm2 O24 103.19(6) . . ?
O17 Sm2 O11 66.69(6) . . ?
O17 Sm2 O21 127.67(6) . . ?
O17 Sm2 O14 69.46(6) . . ?
O17 Sm2 O23 115.04(6) . . ?
O17 Sm2 O26 67.83(6) . . ?
O17 Sm2 O24 163.35(6) . . ?
O15 Sm2 O11 113.30(6) . . ?
O15 Sm2 O21 68.44(6) . . ?
O15 Sm2 O14 49.56(6) . . ?
O15 Sm2 O23 66.82(6) . . ?
O15 Sm2 O26 123.37(6) . . ?
O15 Sm2 O17 104.38(6) . . ?
O15 Sm2 O27 130.03(6) . . ?
O15 Sm2 O24 68.06(6) . . ?
O27 Sm2 O11 112.45(6) . . ?
O27 Sm2 O21 111.14(6) . . ?
O27 Sm2 O14 179.31(6) . . ?
O27 Sm2 O23 66.84(6) . . ?
O27 Sm2 O26 49.17(6) . . ?
O27 Sm2 O17 111.22(6) . . ?
O27 Sm2 O24 67.86(6) . . ?
O24 Sm2 O21 64.73(6) . . ?
C1 O1 Sm1 127.00(16) . . ?
N9 O18 Sm2 97.74(14) . . ?
C22 O8 Sm1 122.12(14) . . ?
C21 O8 Sm1 121.42(14) . . ?
C21 O8 C22 112.40(18) . . ?
N7 O11 Sm2 95.73(13) . . ?
N10 O20 Sm2 98.34(13) . . ?
N10 O21 Sm2 95.36(13) . . ?
N7 O12 Sm2 97.45(14) . . ?
C6 O3 Sm1 121.18(16) . . ?
C23 O9 Sm1 125.99(16) . . ?
N8 O14 Sm2 96.76(14) . . ?
N11 O23 Sm2 97.31(14) . . ?
N12 O26 Sm2 95.72(14) . . ?
C18 O7 Sm1 125.40(16) . . ?
C15 O6 Sm1 126.59(17) . . ?
C4 O2 Sm1 124.23(14) . . ?
C5 O2 Sm1 121.57(14) . . ?
C5 O2 C4 114.06(19) . . ?
C12 O4 Sm1 127.10(17) . . ?
N9 O17 Sm2 96.32(14) . . ?
N8 O15 Sm2 97.05(14) . . ?
N12 O27 Sm2 97.53(14) . . ?
C23 N6 C24 122.8(2) . . ?
C23 N6 C25 119.5(2) . . ?
C25 N6 C24 117.3(2) . . ?
C14 O5 Sm1 123.97(15) . . ?
C13 O5 Sm1 121.49(16) . . ?
C13 O5 C14 114.2(2) . . ?
N11 O24 Sm2 96.98(14) . . ?
O19 N10 O20 121.1(2) . . ?
O19 N10 O21 122.6(2) . . ?
O21 N10 O20 116.3(2) . . ?
C1 N1 C2 123.0(2) . . ?
C1 N1 C3 120.2(2) . . ?
C3 N1 C2 116.3(2) . . ?
O11 N7 Sm2 59.30(12) . . ?
O12 N7 Sm2 57.88(12) . . ?
O12 N7 O11 117.1(2) . . ?
O10 N7 Sm2 175.91(17) . . ?
O10 N7 O11 121.3(2) . . ?
O10 N7 O12 121.7(2) . . ?
O18 N9 Sm2 57.46(12) . . ?
O18 N9 O17 116.1(2) . . ?
O16 N9 Sm2 179.7(2) . . ?
O16 N9 O18 122.3(2) . . ?
O16 N9 O17 121.6(2) . . ?
O17 N9 Sm2 58.62(12) . . ?
C6 N2 C8 120.0(2) . . ?
C6 N2 C7 124.0(3) . . ?
C8 N2 C7 116.0(3) . . ?
C18 N5 C19 121.4(2) . . ?
C18 N5 C20 120.3(2) . . ?
C20 N5 C19 118.1(2) . . ?
O14 N8 Sm2 58.40(12) . . ?
O15 N8 Sm2 58.21(12) . . ?
O15 N8 O14 116.6(2) . . ?
O13 N8 Sm2 177.52(18) . . ?
O13 N8 O14 121.7(2) . . ?
O13 N8 O15 121.7(2) . . ?
O26 N12 O27 117.1(2) . . ?
O25 N12 O26 121.8(2) . . ?
O25 N12 O27 121.1(2) . . ?
C12 N3 C11 120.4(2) . . ?
C12 N3 C10 123.1(3) . . ?
C11 N3 C10 116.1(2) . . ?
O22 N11 O23 121.2(2) . . ?
O22 N11 O24 121.8(2) . . ?
O24 N11 O23 117.1(2) . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 N4 C16 123.2(3) . . ?
C15 N4 C17 120.6(2) . . ?
C16 N4 C17 115.6(2) . . ?
O8 C22 H22A 110.6 . . ?
O8 C22 H22B 110.6 . . ?
O8 C22 C23 105.83(19) . . ?
H22A C22 H22B 108.7 . . ?
C23 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
O9 C23 N6 122.9(2) . . ?
O9 C23 C22 118.9(2) . . ?
N6 C23 C22 118.2(2) . . ?
O1 C1 N1 122.8(2) . . ?
O1 C1 C4 119.1(2) . . ?
N1 C1 C4 118.0(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C6 N2 121.8(2) . . ?
O3 C6 C5 119.6(2) . . ?
N2 C6 C5 118.6(2) . . ?
O8 C21 H21A 110.6 . . ?
O8 C21 H21B 110.6 . . ?
O8 C21 C18 105.86(19) . . ?
H21A C21 H21B 108.7 . . ?
C18 C21 H21A 110.6 . . ?
C18 C21 H21B 110.6 . . ?
O6 C15 N4 122.9(3) . . ?
O6 C15 C14 118.9(2) . . ?
N4 C15 C14 118.2(2) . . ?
O4 C12 N3 122.7(3) . . ?
O4 C12 C13 118.5(2) . . ?
N3 C12 C13 118.8(2) . . ?
O7 C18 N5 123.1(2) . . ?
O7 C18 C21 119.2(2) . . ?
N5 C18 C21 117.7(2) . . ?
O2 C4 C1 106.0(2) . . ?
O2 C4 H4A 110.5 . . ?
O2 C4 H4B 110.5 . . ?
C1 C4 H4A 110.5 . . ?
C1 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C14 C15 106.1(2) . . ?
O5 C14 H14A 110.5 . . ?
O5 C14 H14B 110.5 . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
O2 C5 C6 106.2(2) . . ?
O2 C5 H5A 110.5 . . ?
O2 C5 H5B 110.5 . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C13 C12 105.7(2) . . ?
O5 C13 H13A 110.6 . . ?
O5 C13 H13B 110.6 . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
Sm1 O1 C1 N1 170.01(17) . . . . ?
Sm1 O1 C1 C4 -10.9(3) . . . . ?
Sm1 O8 C22 C23 23.2(2) . . . . ?
Sm1 O8 C21 C18 -26.2(2) . . . . ?
Sm1 O3 C6 N2 144.1(2) . . . . ?
Sm1 O3 C6 C5 -33.5(3) . . . . ?
Sm1 O9 C23 N6 -176.29(17) . . . . ?
Sm1 O9 C23 C22 6.0(3) . . . . ?
Sm1 O7 C18 N5 -176.92(17) . . . . ?
Sm1 O7 C18 C21 3.6(3) . . . . ?
Sm1 O6 C15 N4 -160.70(18) . . . . ?
Sm1 O6 C15 C14 20.3(3) . . . . ?
Sm1 O2 C4 C1 9.6(3) . . . . ?
Sm1 O2 C5 C6 9.9(3) . . . . ?
Sm1 O4 C12 N3 179.40(18) . . . . ?
Sm1 O4 C12 C13 1.5(3) . . . . ?
Sm1 O5 C14 C15 -2.0(3) . . . . ?
Sm1 O5 C13 C12 -25.6(3) . . . . ?
Sm2 O18 N9 O16 179.7(2) . . . . ?
Sm2 O18 N9 O17 -1.6(2) . . . . ?
Sm2 O11 N7 O12 -4.0(2) . . . . ?
Sm2 O11 N7 O10 175.3(2) . . . . ?
Sm2 O20 N10 O19 -171.08(19) . . . . ?
Sm2 O20 N10 O21 8.9(2) . . . . ?
Sm2 O21 N10 O19 171.4(2) . . . . ?
Sm2 O21 N10 O20 -8.6(2) . . . . ?
Sm2 O12 N7 O11 4.1(2) . . . . ?
Sm2 O12 N7 O10 -175.2(2) . . . . ?
Sm2 O14 N8 O15 2.4(2) . . . . ?
Sm2 O14 N8 O13 -177.1(2) . . . . ?
Sm2 O23 N11 O22 -179.0(2) . . . . ?
Sm2 O23 N11 O24 1.9(2) . . . . ?
Sm2 O26 N12 O25 -172.6(2) . . . . ?
Sm2 O26 N12 O27 6.5(2) . . . . ?
Sm2 O17 N9 O18 1.6(2) . . . . ?
Sm2 O17 N9 O16 -179.8(2) . . . . ?
Sm2 O15 N8 O14 -2.4(2) . . . . ?
Sm2 O15 N8 O13 177.1(2) . . . . ?
Sm2 O27 N12 O26 -6.7(2) . . . . ?
Sm2 O27 N12 O25 172.5(2) . . . . ?
Sm2 O24 N11 O23 -1.9(2) . . . . ?
Sm2 O24 N11 O22 179.0(2) . . . . ?
O1 C1 C4 O2 0.3(3) . . . . ?
O8 C22 C23 O9 -18.2(3) . . . . ?
O8 C22 C23 N6 164.0(2) . . . . ?
O8 C21 C18 O7 14.4(3) . . . . ?
O8 C21 C18 N5 -165.0(2) . . . . ?
O3 C6 C5 O2 14.1(3) . . . . ?
O6 C15 C14 O5 -10.5(3) . . . . ?
O4 C12 C13 O5 15.5(3) . . . . ?
N1 C1 C4 O2 179.5(2) . . . . ?
N2 C6 C5 O2 -163.6(2) . . . . ?
N3 C12 C13 O5 -162.5(2) . . . . ?
C24 N6 C23 O9 174.7(2) . . . . ?
C24 N6 C23 C22 -7.6(4) . . . . ?
N4 C15 C14 O5 170.4(2) . . . . ?
C22 O8 C21 C18 175.98(19) . . . . ?
C2 N1 C1 O1 179.1(2) . . . . ?
C2 N1 C1 C4 -0.1(4) . . . . ?
C3 N1 C1 O1 7.8(4) . . . . ?
C3 N1 C1 C4 -171.3(2) . . . . ?
C21 O8 C22 C23 -179.17(19) . . . . ?
C4 O2 C5 C6 -174.3(2) . . . . ?
C25 N6 C23 O9 2.3(4) . . . . ?
C25 N6 C23 C22 -180.0(2) . . . . ?
C11 N3 C12 O4 0.1(4) . . . . ?
C11 N3 C12 C13 178.0(3) . . . . ?
C14 O5 C13 C12 161.0(2) . . . . ?
C5 O2 C4 C1 -166.1(2) . . . . ?
C8 N2 C6 O3 -4.7(5) . . . . ?
C8 N2 C6 C5 172.9(3) . . . . ?
C16 N4 C15 O6 -176.7(2) . . . . ?
C16 N4 C15 C14 2.3(4) . . . . ?
C19 N5 C18 O7 177.4(2) . . . . ?
C19 N5 C18 C21 -3.2(3) . . . . ?
C20 N5 C18 O7 -7.6(4) . . . . ?
C20 N5 C18 C21 171.8(2) . . . . ?
C17 N4 C15 O6 -5.9(4) . . . . ?
C17 N4 C15 C14 173.1(2) . . . . ?
C10 N3 C12 O4 172.1(3) . . . . ?
C10 N3 C12 C13 -10.0(4) . . . . ?
C13 O5 C14 C15 171.2(2) . . . . ?
C7 N2 C6 O3 175.5(4) . . . . ?
C7 N2 C6 C5 -6.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Solvent Diffusion'
