# Supplementary Information (SI) for Dalton Transactions.
# 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_dp738-5_auto
_database_code_depnum_ccdc_archive 'CCDC 2381788'
loop_
_audit_author_name
_audit_author_address
'Pavel Demakov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H50 N8 O16 Sm2'
_chemical_formula_weight         1271.64

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'

_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                   10.3761(3)
_cell_length_b                   10.7077(3)
_cell_length_c                   12.8832(4)
_cell_angle_alpha                68.299(3)
_cell_angle_beta                 68.228(2)
_cell_angle_gamma                81.243(2)
_cell_volume                     1234.87(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6011
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      28.75

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             634
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.432
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_T_min  0.98347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            9099
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4520
_reflns_number_gt                4223
_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       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_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)+(0.0238P)²+0.7560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4520
_refine_ls_number_parameters     416
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0552
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_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
Sm01 Sm 0.43127(2) 0.90840(2) 0.67396(2) 0.02345(6) Uani 1 1 d . . . . .
O1N O 0.1675(3) 0.9111(3) 0.7637(2) 0.0494(6) Uani 1 1 d . . . . .
O2N O 0.2660(3) 0.7170(3) 0.7795(3) 0.0578(7) Uani 1 1 d . . . . .
N1N N 0.1547(4) 0.7873(4) 0.8022(3) 0.0547(9) Uani 1 1 d . . . . .
O3N O 0.0422(4) 0.7333(4) 0.8584(4) 0.1100(15) Uani 1 1 d . . . . .
N1 N 0.3562(3) 0.9228(3) 0.8848(2) 0.0404(7) Uani 1 1 d . . . . .
C30 C 0.2639(5) 1.0138(4) 0.9164(3) 0.0569(11) Uani 1 1 d . . . . .
H30 H 0.219166 1.067180 0.863928 0.068 Uiso 1 1 calc R U . . .
C31 C 0.2304(5) 1.0333(5) 1.0256(4) 0.0744(14) Uani 1 1 d . . . . .
H31 H 0.163232 1.096840 1.045207 0.089 Uiso 1 1 calc R U . . .
C32 C 0.2960(6) 0.9595(5) 1.1011(4) 0.0748(15) Uani 1 1 d . . . . .
H32 H 0.276975 0.973743 1.172281 0.090 Uiso 1 1 calc R U . . .
C33 C 0.3934(5) 0.8606(5) 1.0724(3) 0.0598(12) Uani 1 1 d . . . . .
C34 C 0.4654(6) 0.7756(6) 1.1491(4) 0.0828(17) Uani 1 1 d . . . . .
H34 H 0.448594 0.786287 1.221447 0.099 Uiso 1 1 calc R U . . .
C35 C 0.5548(6) 0.6827(6) 1.1201(4) 0.0821(16) Uani 1 1 d . . . . .
H35 H 0.600017 0.629690 1.172213 0.099 Uiso 1 1 calc R U . . .
C36 C 0.5844(5) 0.6611(5) 1.0099(3) 0.0582(11) Uani 1 1 d . . . . .
C37 C 0.6759(5) 0.5614(5) 0.9774(4) 0.0732(14) Uani 1 1 d . . . . .
H37 H 0.722616 0.505593 1.027379 0.088 Uiso 1 1 calc R U . . .
C38 C 0.6960(5) 0.5468(5) 0.8733(4) 0.0684(13) Uani 1 1 d . . . . .
H38 H 0.756222 0.480152 0.850955 0.082 Uiso 1 1 calc R U . . .
C39 C 0.6261(4) 0.6321(4) 0.7987(4) 0.0503(10) Uani 1 1 d . . . . .
H39 H 0.642199 0.621067 0.726535 0.060 Uiso 1 1 calc R U . . .
C3A C 0.5164(4) 0.7428(4) 0.9309(3) 0.0422(9) Uani 1 1 d . . . . .
C3B C 0.4197(4) 0.8448(4) 0.9624(3) 0.0423(9) Uani 1 1 d . . . . .
N2 N 0.5382(3) 0.7274(3) 0.8257(2) 0.0363(6) Uani 1 1 d . . . . .
O11 O 0.5605(2) 0.7623(2) 0.57039(18) 0.0355(5) Uani 1 1 d . . . . .
C11 C 0.5889(3) 0.7610(3) 0.4660(3) 0.0303(7) Uani 1 1 d . . . . .
O12 O 0.6267(2) 0.8610(2) 0.37250(19) 0.0348(5) Uani 1 1 d . . . . .
C12 C 0.5660(4) 0.6314(3) 0.4544(3) 0.0345(8) Uani 1 1 d . . . . .
H12 H 0.616226 0.636172 0.371964 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6175(4) 0.5070(3) 0.5352(3) 0.0421(9) Uani 1 1 d . . . . .
H13A H 0.571333 0.501862 0.617327 0.051 Uiso 1 1 calc R U . . .
H13B H 0.716477 0.513406 0.516012 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4115(4) 0.6202(3) 0.4799(3) 0.0410(8) Uani 1 1 d . . . . .
H14A H 0.380610 0.698583 0.426029 0.049 Uiso 1 1 calc R U . . .
H14B H 0.359454 0.618086 0.560511 0.049 Uiso 1 1 calc R U . . .
O21 O 0.3678(2) 0.9575(2) 0.50441(18) 0.0295(5) Uani 1 1 d . . . . .
C21 C 0.2970(3) 0.9735(3) 0.4377(3) 0.0263(7) Uani 1 1 d . . . . .
O22 O 0.3559(2) 1.0109(2) 0.32751(19) 0.0359(5) Uani 1 1 d . . . . .
C22 C 0.1429(3) 0.9562(3) 0.4945(3) 0.0293(7) Uani 1 1 d . . . . .
H22 H 0.123953 0.881048 0.569967 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0799(3) 1.0844(3) 0.5213(3) 0.0368(8) Uani 1 1 d . . . . .
H23A H 0.120074 1.099274 0.572710 0.044 Uiso 1 1 calc R U . . .
H23B H 0.101615 1.160743 0.447814 0.044 Uiso 1 1 calc R U . . .
C24 C 0.0770(3) 0.9269(4) 0.4184(3) 0.0372(8) Uani 1 1 d . . . . .
H24A H 0.115569 0.843534 0.405015 0.045 Uiso 1 1 calc R U . . .
H24B H 0.098534 0.998432 0.341710 0.045 Uiso 1 1 calc R U . . .
O1G O 1.0525(15) 0.6013(14) 0.6130(13) 0.124(3) Uani 0.3333 1 d D U P A 1
C1G C 1.0506(13) 0.5421(16) 0.6860(15) 0.103(3) Uani 0.3333 1 d D U P A 1
H1G H 1.071082 0.583774 0.729740 0.124 Uiso 0.3333 1 calc R U P A 1
N1G N 1.0259(18) 0.4101(17) 0.7468(15) 0.092(2) Uani 0.3333 1 d D U P A 1
C2G C 1.020(2) 0.3511(18) 0.8672(14) 0.109(3) Uani 0.3333 1 d D U P A 1
H2GA H 1.064197 0.408746 0.885482 0.164 Uiso 0.3333 1 calc R U P A 1
H2GB H 1.066700 0.265179 0.878664 0.164 Uiso 0.3333 1 calc R U P A 1
H2GC H 0.924666 0.339719 0.918722 0.164 Uiso 0.3333 1 calc R U P A 1
C3G C 0.986(3) 0.3283(19) 0.698(2) 0.104(3) Uani 0.3333 1 d D U P A 1
H3G1 H 0.886109 0.325487 0.724603 0.156 Uiso 0.3333 1 calc R U P A 1
H3G2 H 1.022493 0.238769 0.722991 0.156 Uiso 0.3333 1 calc R U P A 1
H3G3 H 1.021035 0.365815 0.612382 0.156 Uiso 0.3333 1 calc R U P A 1
O1G' O 1.1268(14) 0.3290(15) 0.8599(12) 0.138(3) Uani 0.3333 1 d D U P B 2
C1G' C 1.0942(14) 0.4040(17) 0.8136(13) 0.103(3) Uani 0.3333 1 d D U P B 2
H1G' H 1.099757 0.482121 0.827245 0.123 Uiso 0.3333 1 calc R U P B 2
N1G' N 1.0394(18) 0.4227(16) 0.7291(18) 0.092(2) Uani 0.3333 1 d D U P B 2
C2G' C 1.007(2) 0.5556(17) 0.6625(18) 0.106(3) Uani 0.3333 1 d D U P B 2
H2GD H 0.909361 0.562683 0.674081 0.159 Uiso 0.3333 1 calc R U P B 2
H2GE H 1.059208 0.574106 0.579620 0.159 Uiso 0.3333 1 calc R U P B 2
H2GF H 1.029572 0.619265 0.689165 0.159 Uiso 0.3333 1 calc R U P B 2
C3G' C 1.022(3) 0.317(2) 0.693(2) 0.099(3) Uani 0.3333 1 d D U P B 2
H3G4 H 0.942823 0.336374 0.667862 0.149 Uiso 0.3333 1 calc R U P B 2
H3G5 H 1.009148 0.233454 0.758209 0.149 Uiso 0.3333 1 calc R U P B 2
H3G6 H 1.103641 0.309662 0.627801 0.149 Uiso 0.3333 1 calc R U P B 2
O1'' O 0.9902(15) 0.5720(14) 0.5851(11) 0.117(3) Uani 0.3333 1 d D U P C 3
C1'' C 0.9857(14) 0.4827(16) 0.6318(12) 0.116(3) Uani 0.3333 1 d D U P C 3
H1'' H 0.948313 0.430452 0.606504 0.139 Uiso 0.3333 1 calc R U P C 3
N1'' N 1.0210(18) 0.4091(13) 0.7293(15) 0.096(2) Uani 0.3333 1 d D U P C 3
C2'' C 0.996(2) 0.2677(14) 0.7801(16) 0.108(3) Uani 0.3333 1 d D U P C 3
H2'1 H 0.910980 0.250724 0.773976 0.162 Uiso 0.3333 1 calc R U P C 3
H2'2 H 0.987838 0.236262 0.862231 0.162 Uiso 0.3333 1 calc R U P C 3
H2'3 H 1.071276 0.221188 0.738005 0.162 Uiso 0.3333 1 calc R U P C 3
C3'' C 1.078(2) 0.4633(18) 0.7866(17) 0.113(3) Uani 0.3333 1 d D U P C 3
H3'1 H 1.177789 0.456703 0.755533 0.170 Uiso 0.3333 1 calc R U P C 3
H3'2 H 1.046108 0.414100 0.870499 0.170 Uiso 0.3333 1 calc R U P C 3
H3'3 H 1.050343 0.555996 0.772923 0.170 Uiso 0.3333 1 calc R U P C 3


_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
Sm01 O12 2.353(2) 2_676 yes
Sm01 O21 2.3650(19) . yes
Sm01 O11 2.367(2) . yes
Sm01 O22 2.482(2) 2_676 yes
Sm01 O2N 2.504(3) . yes
Sm01 O1N 2.546(3) . yes
Sm01 O21 2.570(2) 2_676 yes
Sm01 N1 2.591(3) . yes
Sm01 N2 2.638(3) . yes
Sm01 C21 2.889(3) 2_676 no
Sm01 N1N 2.946(3) . no
Sm01 Sm01 3.9473(3) 2_676 ?
O1N N1N 1.240(4) . ?
O2N N1N 1.279(4) . ?
N1N O3N 1.221(4) . ?
N1 C30 1.323(5) . ?
N1 C3B 1.355(4) . ?
C30 C31 1.406(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.339(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.402(7) . ?
C32 H32 0.9300 . ?
C33 C3B 1.409(5) . ?
C33 C34 1.428(7) . ?
C34 C35 1.314(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.436(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(7) . ?
C36 C3A 1.409(5) . ?
C37 C38 1.345(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.397(5) . ?
C38 H38 0.9300 . ?
C39 N2 1.318(4) . ?
C39 H39 0.9300 . ?
C3A N2 1.358(4) . ?
C3A C3B 1.434(5) . ?
O11 C11 1.270(4) . ?
C11 O12 1.255(4) . ?
C11 C12 1.511(4) . ?
C12 C13 1.521(5) . ?
C12 C14 1.527(5) . ?
C12 H12 0.9800 . ?
C13 C14 1.532(4) 2_666 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O21 C21 1.276(3) . ?
C21 O22 1.249(4) . ?
C21 C22 1.499(4) . ?
C22 C24 1.522(4) . ?
C22 C23 1.529(4) . ?
C22 H22 0.9800 . ?
C23 C24 1.524(4) 2_576 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
O1G C1G 0.915(13) . ?
C1G N1G 1.349(17) . ?
C1G H1G 0.9300 . ?
N1G C2G 1.423(11) . ?
N1G C3G 1.436(10) . ?
C2G H2GA 0.9600 . ?
C2G H2GB 0.9600 . ?
C2G H2GC 0.9600 . ?
C3G H3G1 0.9600 . ?
C3G H3G2 0.9600 . ?
C3G H3G3 0.9600 . ?
O1G' C1G' 0.909(13) . ?
C1G' N1G' 1.346(17) . ?
C1G' H1G' 0.9300 . ?
N1G' C2G' 1.429(12) . ?
N1G' C3G' 1.432(10) . ?
C2G' H2GD 0.9600 . ?
C2G' H2GE 0.9600 . ?
C2G' H2GF 0.9600 . ?
C3G' H3G4 0.9600 . ?
C3G' H3G5 0.9600 . ?
C3G' H3G6 0.9600 . ?
O1'' C1'' 0.920(13) . ?
C1'' N1'' 1.361(17) . ?
C1'' H1'' 0.9300 . ?
N1'' C3'' 1.409(12) . ?
N1'' C2'' 1.433(10) . ?
C2'' H2'1 0.9600 . ?
C2'' H2'2 0.9600 . ?
C2'' H2'3 0.9600 . ?
C3'' H3'1 0.9600 . ?
C3'' H3'2 0.9600 . ?
C3'' H3'3 0.9600 . ?

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
O12 Sm01 O21 77.24(7) 2_676 . ?
O12 Sm01 O11 137.32(7) 2_676 . ?
O21 Sm01 O11 72.13(7) . . ?
O12 Sm01 O22 81.42(8) 2_676 2_676 ?
O21 Sm01 O22 124.85(7) . 2_676 ?
O11 Sm01 O22 92.28(8) . 2_676 ?
O12 Sm01 O2N 126.76(9) 2_676 . ?
O21 Sm01 O2N 88.75(9) . . ?
O11 Sm01 O2N 81.90(9) . . ?
O22 Sm01 O2N 142.40(9) 2_676 . ?
O12 Sm01 O1N 76.55(8) 2_676 . ?
O21 Sm01 O1N 78.43(8) . . ?
O11 Sm01 O1N 123.78(8) . . ?
O22 Sm01 O1N 143.15(8) 2_676 . ?
O2N Sm01 O1N 50.26(9) . . ?
O12 Sm01 O21 71.16(7) 2_676 2_676 ?
O21 Sm01 O21 73.85(8) . 2_676 ?
O11 Sm01 O21 72.23(7) . 2_676 ?
O22 Sm01 O21 51.13(6) 2_676 2_676 ?
O2N Sm01 O21 152.15(8) . 2_676 ?
O1N Sm01 O21 141.11(7) . 2_676 ?
O12 Sm01 N1 81.24(8) 2_676 . ?
O21 Sm01 N1 145.44(8) . . ?
O11 Sm01 N1 138.65(8) . . ?
O22 Sm01 N1 77.36(8) 2_676 . ?
O2N Sm01 N1 82.81(9) . . ?
O1N Sm01 N1 70.41(9) . . ?
O21 Sm01 N1 123.66(8) 2_676 . ?
O12 Sm01 N2 136.42(8) 2_676 . ?
O21 Sm01 N2 145.90(8) . . ?
O11 Sm01 N2 76.10(8) . . ?
O22 Sm01 N2 67.89(8) 2_676 . ?
O2N Sm01 N2 74.68(9) . . ?
O1N Sm01 N2 110.37(9) . . ?
O21 Sm01 N2 107.90(8) 2_676 . ?
N1 Sm01 N2 62.84(9) . . ?
O12 Sm01 C21 78.71(8) 2_676 2_676 ?
O21 Sm01 C21 99.97(8) . 2_676 ?
O11 Sm01 C21 78.14(8) . 2_676 ?
O22 Sm01 C21 25.48(7) 2_676 2_676 ?
O2N Sm01 C21 154.48(9) . 2_676 ?
O1N Sm01 C21 154.94(9) . 2_676 ?
O21 Sm01 C21 26.20(7) 2_676 2_676 ?
N1 Sm01 C21 101.95(9) . 2_676 ?
N2 Sm01 C21 85.15(9) . 2_676 ?
O12 Sm01 N1N 101.30(10) 2_676 . ?
O21 Sm01 N1N 83.49(8) . . ?
O11 Sm01 N1N 103.92(9) . . ?
O22 Sm01 N1N 150.95(8) 2_676 . ?
O2N Sm01 N1N 25.52(9) . . ?
O1N Sm01 N1N 24.75(9) . . ?
O21 Sm01 N1N 157.14(8) 2_676 . ?
N1 Sm01 N1N 74.56(9) . . ?
N2 Sm01 N1N 92.49(10) . . ?
C21 Sm01 N1N 176.43(8) 2_676 . ?
O12 Sm01 Sm01 69.97(5) 2_676 2_676 ?
O21 Sm01 Sm01 38.71(5) . 2_676 ?
O11 Sm01 Sm01 67.51(5) . 2_676 ?
O22 Sm01 Sm01 86.20(5) 2_676 2_676 ?
O2N Sm01 Sm01 124.24(7) . 2_676 ?
O1N Sm01 Sm01 112.75(6) . 2_676 ?
O21 Sm01 Sm01 35.13(4) 2_676 2_676 ?
N1 Sm01 Sm01 148.68(6) . 2_676 ?
N2 Sm01 Sm01 134.12(6) . 2_676 ?
C21 Sm01 Sm01 61.28(6) 2_676 2_676 ?
N1N Sm01 Sm01 122.14(7) . 2_676 ?
N1N O1N Sm01 96.0(2) . . ?
N1N O2N Sm01 96.9(2) . . ?
O3N N1N O1N 122.7(4) . . ?
O3N N1N O2N 120.6(4) . . ?
O1N N1N O2N 116.8(3) . . ?
O3N N1N Sm01 177.4(4) . . ?
O1N N1N Sm01 59.27(18) . . ?
O2N N1N Sm01 57.56(17) . . ?
C30 N1 C3B 118.0(3) . . ?
C30 N1 Sm01 121.3(2) . . ?
C3B N1 Sm01 120.5(2) . . ?
N1 C30 C31 123.0(4) . . ?
N1 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C3B 117.7(4) . . ?
C32 C33 C34 123.3(4) . . ?
C3B C33 C34 119.0(4) . . ?
C35 C34 C33 121.7(4) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 121.7(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C3A 118.0(4) . . ?
C37 C36 C35 123.3(4) . . ?
C3A C36 C35 118.8(5) . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 119.7(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
N2 C39 C38 123.1(4) . . ?
N2 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
N2 C3A C36 122.1(4) . . ?
N2 C3A C3B 118.5(3) . . ?
C36 C3A C3B 119.4(3) . . ?
N1 C3B C33 122.2(4) . . ?
N1 C3B C3A 118.4(3) . . ?
C33 C3B C3A 119.4(4) . . ?
C39 N2 C3A 117.8(3) . . ?
C39 N2 Sm01 123.1(2) . . ?
C3A N2 Sm01 118.6(2) . . ?
C11 O11 Sm01 134.49(19) . . ?
O12 C11 O11 125.0(3) . . ?
O12 C11 C12 117.5(3) . . ?
O11 C11 C12 117.3(3) . . ?
C11 O12 Sm01 133.21(18) . 2_676 ?
C11 C12 C13 113.6(3) . . ?
C11 C12 C14 108.7(3) . . ?
C13 C12 C14 110.2(3) . . ?
C11 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C12 C13 C14 110.6(3) . 2_666 ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 2_666 . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 2_666 . ?
H13A C13 H13B 108.1 . . ?
C12 C14 C13 111.1(3) . 2_666 ?
C12 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 2_666 . ?
C12 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 2_666 . ?
H14A C14 H14B 108.0 . . ?
C21 O21 Sm01 162.2(2) . . ?
C21 O21 Sm01 91.00(18) . 2_676 ?
Sm01 O21 Sm01 106.15(7) . 2_676 ?
O22 C21 O21 119.5(3) . . ?
O22 C21 C22 121.9(3) . . ?
O21 C21 C22 118.4(3) . . ?
O22 C21 Sm01 58.72(16) . 2_676 ?
O21 C21 Sm01 62.80(16) . 2_676 ?
C22 C21 Sm01 162.1(2) . 2_676 ?
C21 O22 Sm01 95.80(17) . 2_676 ?
C21 C22 C24 113.5(2) . . ?
C21 C22 C23 107.6(3) . . ?
C24 C22 C23 110.7(3) . . ?
C21 C22 H22 108.3 . . ?
C24 C22 H22 108.3 . . ?
C23 C22 H22 108.3 . . ?
C24 C23 C22 110.6(3) 2_576 . ?
C24 C23 H23A 109.5 2_576 . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 2_576 . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C22 C24 C23 110.9(3) . 2_576 ?
C22 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 2_576 . ?
C22 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 2_576 . ?
H24A C24 H24B 108.0 . . ?
O1G C1G N1G 136.5(17) . . ?
O1G C1G H1G 111.7 . . ?
N1G C1G H1G 111.7 . . ?
C1G N1G C2G 121.4(10) . . ?
C1G N1G C3G 120.8(10) . . ?
C2G N1G C3G 117.3(12) . . ?
N1G C2G H2GA 109.5 . . ?
N1G C2G H2GB 109.5 . . ?
H2GA C2G H2GB 109.5 . . ?
N1G C2G H2GC 109.5 . . ?
H2GA C2G H2GC 109.5 . . ?
H2GB C2G H2GC 109.5 . . ?
N1G C3G H3G1 109.5 . . ?
N1G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
N1G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
O1G' C1G' N1G' 131.8(17) . . ?
O1G' C1G' H1G' 114.1 . . ?
N1G' C1G' H1G' 114.1 . . ?
C1G' N1G' C2G' 119.9(9) . . ?
C1G' N1G' C3G' 123.7(11) . . ?
C2G' N1G' C3G' 116.2(13) . . ?
N1G' C2G' H2GD 109.5 . . ?
N1G' C2G' H2GE 109.5 . . ?
H2GD C2G' H2GE 109.5 . . ?
N1G' C2G' H2GF 109.5 . . ?
H2GD C2G' H2GF 109.5 . . ?
H2GE C2G' H2GF 109.5 . . ?
N1G' C3G' H3G4 109.5 . . ?
N1G' C3G' H3G5 109.5 . . ?
H3G4 C3G' H3G5 109.5 . . ?
N1G' C3G' H3G6 109.5 . . ?
H3G4 C3G' H3G6 109.5 . . ?
H3G5 C3G' H3G6 109.5 . . ?
O1'' C1'' N1'' 135.0(17) . . ?
O1'' C1'' H1'' 112.5 . . ?
N1'' C1'' H1'' 112.5 . . ?
C1'' N1'' C3'' 124.3(10) . . ?
C1'' N1'' C2'' 118.8(10) . . ?
C3'' N1'' C2'' 116.9(13) . . ?
N1'' C2'' H2'1 109.5 . . ?
N1'' C2'' H2'2 109.5 . . ?
H2'1 C2'' H2'2 109.5 . . ?
N1'' C2'' H2'3 109.5 . . ?
H2'1 C2'' H2'3 109.5 . . ?
H2'2 C2'' H2'3 109.5 . . ?
N1'' C3'' H3'1 109.5 . . ?
N1'' C3'' H3'2 109.5 . . ?
H3'1 C3'' H3'2 109.5 . . ?
N1'' C3'' H3'3 109.5 . . ?
H3'1 C3'' H3'3 109.5 . . ?
H3'2 C3'' H3'3 109.5 . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.076



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide (DMF)'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_va47-5
_database_code_depnum_ccdc_archive 'CCDC 2381789'
loop_
_audit_author_name
_audit_author_address
'Pavel Demakov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H54 N8 O16 Sm2'
_chemical_formula_weight         1299.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6382(5)
_cell_length_b                   16.9640(5)
_cell_length_c                   12.8442(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.567(5)
_cell_angle_gamma                90
_cell_volume                     2524.04(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    6643
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      28.93

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.382
_shelx_estimated_absorpt_T_min   0.647
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_T_min  0.90148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            11894
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4633
_reflns_number_gt                3977
_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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_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)+(0.0178P)²+0.7428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4633
_refine_ls_number_parameters     395
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0453
_refine_ls_wR_factor_gt          0.0431
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.006
_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
Sm1 Sm 0.58537(2) 0.51739(2) 0.40411(2) 0.01764(5) Uani 1 1 d . . . . .
N1 N 0.7082(2) 0.43105(13) 0.32273(19) 0.0297(5) Uani 1 1 d . . . . .
N2 N 0.58451(19) 0.55800(12) 0.20865(18) 0.0248(5) Uani 1 1 d . . . . .
C1A C 0.6433(2) 0.51558(15) 0.1591(2) 0.0256(6) Uani 1 1 d . . . . .
C1B C 0.7083(2) 0.44843(16) 0.2194(2) 0.0288(6) Uani 1 1 d . . . . .
C10 C 0.7671(3) 0.36848(19) 0.3762(3) 0.0471(9) Uani 1 1 d . . . . .
H10 H 0.767962 0.356017 0.446997 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8286(3) 0.3199(2) 0.3316(3) 0.0633(11) Uani 1 1 d . . . . .
H11 H 0.868562 0.276237 0.372155 0.076 Uiso 1 1 calc R U . . .
C12 C 0.8290(3) 0.3373(2) 0.2287(3) 0.0562(10) Uani 1 1 d . . . . .
H12 H 0.869674 0.305751 0.198272 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7686(3) 0.40242(18) 0.1693(3) 0.0387(8) Uani 1 1 d . . . . .
C14 C 0.7642(3) 0.4245(2) 0.0600(3) 0.0477(9) Uani 1 1 d . . . . .
H14 H 0.804373 0.394439 0.027252 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7040(3) 0.4870(2) 0.0038(3) 0.0458(9) Uani 1 1 d . . . . .
H15 H 0.703466 0.499740 -0.066832 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6405(3) 0.53447(17) 0.0506(2) 0.0320(7) Uani 1 1 d . . . . .
C17 C 0.5726(3) 0.59833(18) -0.0060(2) 0.0390(8) Uani 1 1 d . . . . .
H17 H 0.567155 0.611874 -0.078157 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5141(3) 0.64105(17) 0.0435(2) 0.0360(7) Uani 1 1 d . . . . .
H18 H 0.468972 0.683947 0.006336 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5235(2) 0.61876(16) 0.1521(2) 0.0306(7) Uani 1 1 d . . . . .
H19 H 0.484327 0.648602 0.186124 0.037 Uiso 1 1 calc R U . . .
O1N O 0.78400(19) 0.57459(14) 0.4859(2) 0.0553(6) Uani 1 1 d . . . . .
O2N O 0.6517(2) 0.66087(11) 0.40939(18) 0.0438(6) Uani 1 1 d . . . . .
N1N N 0.7568(3) 0.64645(17) 0.4640(2) 0.0488(8) Uani 1 1 d . . . . .
O3N O 0.8292(3) 0.69873(16) 0.4954(3) 0.0908(10) Uani 1 1 d . . . . .
O21 O 0.67200(17) 0.42211(11) 0.54609(16) 0.0346(5) Uani 1 1 d . . . . .
C21 C 0.6600(2) 0.38865(15) 0.6285(2) 0.0276(6) Uani 1 1 d . . . . .
O22 O 0.58654(16) 0.40788(10) 0.66791(15) 0.0294(4) Uani 1 1 d . . . . .
C22 C 0.7375(2) 0.31890(15) 0.6801(2) 0.0291(7) Uani 1 1 d . . . . .
H22 H 0.805745 0.324470 0.662431 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6765(3) 0.24320(17) 0.6242(3) 0.0429(8) Uani 1 1 d . . . . .
H23A H 0.610541 0.234430 0.643395 0.051 Uiso 1 1 calc R U . . .
H23B H 0.648464 0.248138 0.542327 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7584(3) 0.17344(17) 0.6638(2) 0.0415(8) Uani 1 1 d . . . . .
H24A H 0.820079 0.180140 0.637852 0.050 Uiso 1 1 calc R U . . .
H24B H 0.716887 0.125622 0.629739 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8107(2) 0.16438(14) 0.7932(2) 0.0261(6) Uani 1 1 d . . . . .
H25 H 0.748604 0.149968 0.816920 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8639(3) 0.24194(15) 0.8517(2) 0.0325(7) Uani 1 1 d . . . . .
H26A H 0.886869 0.236435 0.932987 0.039 Uiso 1 1 calc R U . . .
H26B H 0.932643 0.253138 0.838189 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7798(3) 0.31069(15) 0.8086(2) 0.0336(7) Uani 1 1 d . . . . .
H27A H 0.714326 0.302105 0.828557 0.040 Uiso 1 1 calc R U . . .
H27B H 0.817672 0.359057 0.844757 0.040 Uiso 1 1 calc R U . . .
O23 O 0.92560(16) 0.06826(10) 0.92928(14) 0.0275(4) Uani 1 1 d . . . . .
C28 C 0.9011(2) 0.10057(14) 0.8325(2) 0.0232(6) Uani 1 1 d . . . . .
O24 O 0.95611(17) 0.08119(11) 0.77440(16) 0.0338(5) Uani 1 1 d . . . . .
O1G O 0.5570(6) 0.1008(5) 0.4202(5) 0.0887(16) Uani 0.796(6) 1 d D U P A 1
C0G C 0.4421(7) -0.0081(5) 0.3141(7) 0.085(2) Uani 0.796(6) 1 d . U P A 1
H0G1 H 0.435931 -0.020455 0.384428 0.127 Uiso 0.796(6) 1 calc R U P A 1
H0G2 H 0.476383 -0.051781 0.291466 0.127 Uiso 0.796(6) 1 calc R U P A 1
H0G3 H 0.366552 0.001842 0.256563 0.127 Uiso 0.796(6) 1 calc R U P A 1
C1G C 0.5153(5) 0.0631(4) 0.3293(6) 0.0732(15) Uani 0.796(6) 1 d D U P A 1
N1G N 0.5449(4) 0.0886(3) 0.2466(4) 0.0710(13) Uani 0.796(6) 1 d D U P A 1
C2G C 0.5100(7) 0.0554(4) 0.1348(6) 0.084(2) Uani 0.796(6) 1 d D U P A 1
H2G1 H 0.562215 0.013855 0.136321 0.125 Uiso 0.796(6) 1 calc R U P A 1
H2G2 H 0.511142 0.095584 0.082711 0.125 Uiso 0.796(6) 1 calc R U P A 1
H2G3 H 0.433280 0.034452 0.110787 0.125 Uiso 0.796(6) 1 calc R U P A 1
C3G C 0.6149(6) 0.1584(4) 0.2608(6) 0.0848(18) Uani 0.796(6) 1 d D U P A 1
H3G1 H 0.637862 0.177991 0.336775 0.127 Uiso 0.796(6) 1 calc R U P A 1
H3G2 H 0.571079 0.197974 0.207679 0.127 Uiso 0.796(6) 1 calc R U P A 1
H3G3 H 0.682343 0.145462 0.247308 0.127 Uiso 0.796(6) 1 calc R U P A 1
O1G' O 0.441(2) -0.0064(13) 0.2662(16) 0.087(3) Uani 0.204(6) 1 d D U P A 2
C0G' C 0.499(3) 0.0233(17) 0.149(3) 0.078(3) Uani 0.204(6) 1 d . U P A 2
H0G4 H 0.493504 -0.033041 0.142803 0.118 Uiso 0.204(6) 1 calc R U P A 2
H0G5 H 0.566720 0.041127 0.140934 0.118 Uiso 0.204(6) 1 calc R U P A 2
H0G6 H 0.431679 0.046545 0.091300 0.118 Uiso 0.204(6) 1 calc R U P A 2
C1G' C 0.5034(19) 0.0440(12) 0.2479(17) 0.072(3) Uani 0.204(6) 1 d D U P A 2
N1G' N 0.5566(17) 0.0991(11) 0.3242(16) 0.077(3) Uani 0.204(6) 1 d D U P A 2
C2G' C 0.635(2) 0.1608(14) 0.326(2) 0.084(4) Uani 0.204(6) 1 d D U P A 2
H2G4 H 0.681849 0.143715 0.288027 0.126 Uiso 0.204(6) 1 calc R U P A 2
H2G5 H 0.682633 0.173668 0.403797 0.126 Uiso 0.204(6) 1 calc R U P A 2
H2G6 H 0.591322 0.206582 0.288973 0.126 Uiso 0.204(6) 1 calc R U P A 2
C3G' C 0.530(4) 0.100(3) 0.423(3) 0.076(4) Uani 0.204(6) 1 d D U P A 2
H3G4 H 0.592551 0.124309 0.485284 0.114 Uiso 0.204(6) 1 calc R U P A 2
H3G5 H 0.519587 0.047110 0.443523 0.114 Uiso 0.204(6) 1 calc R U P A 2
H3G6 H 0.460573 0.129689 0.407315 0.114 Uiso 0.204(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O21 2.3537(17) . yes
Sm1 O22 2.3615(18) 3_666 yes
Sm1 O23 2.3623(17) 2_656 yes
Sm1 O24 2.4626(17) 4_565 yes
Sm1 O1N 2.498(2) . yes
Sm1 O2N 2.5664(19) . yes
Sm1 N2 2.599(2) . yes
Sm1 O23 2.6106(18) 4_565 yes
Sm1 N1 2.635(2) . yes
Sm1 C28 2.926(3) 4_565 no
Sm1 N1N 2.957(3) . no
Sm1 Sm1 3.9144(3) 3_666 ?
N1 C10 1.321(4) . ?
N1 C1B 1.359(3) . ?
N2 C19 1.318(3) . ?
N2 C1A 1.361(3) . ?
C1A C16 1.417(4) . ?
C1A C1B 1.437(4) . ?
C1B C13 1.414(4) . ?
C10 C11 1.401(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.356(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.432(4) . ?
C14 C15 1.336(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.428(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(4) . ?
C17 C18 1.361(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
O1N N1N 1.267(3) . ?
O2N N1N 1.253(3) . ?
N1N O3N 1.221(3) . ?
O21 C21 1.263(3) . ?
C21 O22 1.265(3) . ?
C21 C22 1.509(4) . ?
C22 C23 1.522(4) . ?
C22 C27 1.524(4) . ?
C22 H22 0.9800 . ?
C23 C24 1.520(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.530(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C28 1.507(4) . ?
C25 C26 1.531(4) . ?
C25 H25 0.9800 . ?
C26 C27 1.526(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O23 C28 1.279(3) . ?
C28 O24 1.250(3) . ?
O1G C1G 1.248(7) . ?
C0G C1G 1.487(9) . ?
C0G H0G1 0.9600 . ?
C0G H0G2 0.9600 . ?
C0G H0G3 0.9600 . ?
C1G N1G 1.332(6) . ?
N1G C2G 1.437(7) . ?
N1G C3G 1.445(6) . ?
C2G H2G1 0.9600 . ?
C2G H2G2 0.9600 . ?
C2G H2G3 0.9600 . ?
C3G H3G1 0.9600 . ?
C3G H3G2 0.9600 . ?
C3G H3G3 0.9600 . ?
O1G' C1G' 1.244(13) . ?
C0G' C1G' 1.29(3) . ?
C0G' H0G4 0.9600 . ?
C0G' H0G5 0.9600 . ?
C0G' H0G6 0.9600 . ?
C1G' N1G' 1.326(10) . ?
N1G' C2G' 1.430(9) . ?
N1G' C3G' 1.441(10) . ?
C2G' H2G4 0.9600 . ?
C2G' H2G5 0.9600 . ?
C2G' H2G6 0.9600 . ?
C3G' H3G4 0.9600 . ?
C3G' H3G5 0.9600 . ?
C3G' H3G6 0.9600 . ?

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
O21 Sm1 O22 137.92(6) . 3_666 ?
O21 Sm1 O23 74.13(6) . 2_656 ?
O22 Sm1 O23 77.33(6) 3_666 2_656 ?
O21 Sm1 O24 92.01(7) . 4_565 ?
O22 Sm1 O24 80.91(7) 3_666 4_565 ?
O23 Sm1 O24 126.70(6) 2_656 4_565 ?
O21 Sm1 O1N 82.13(8) . . ?
O22 Sm1 O1N 124.67(7) 3_666 . ?
O23 Sm1 O1N 83.70(7) 2_656 . ?
O24 Sm1 O1N 146.27(7) 4_565 . ?
O21 Sm1 O2N 125.80(7) . . ?
O22 Sm1 O2N 74.98(7) 3_666 . ?
O23 Sm1 O2N 76.49(6) 2_656 . ?
O24 Sm1 O2N 141.56(7) 4_565 . ?
O1N Sm1 O2N 50.03(8) . . ?
O21 Sm1 N2 138.71(7) . . ?
O22 Sm1 N2 80.30(6) 3_666 . ?
O23 Sm1 N2 143.04(6) 2_656 . ?
O24 Sm1 N2 77.36(6) 4_565 . ?
O1N Sm1 N2 85.33(8) . . ?
O2N Sm1 N2 69.47(7) . . ?
O21 Sm1 O23 70.43(6) . 4_565 ?
O22 Sm1 O23 73.21(6) 3_666 4_565 ?
O23 Sm1 O23 76.27(6) 2_656 4_565 ?
O24 Sm1 O23 50.88(6) 4_565 4_565 ?
O1N Sm1 O23 149.47(7) . 4_565 ?
O2N Sm1 O23 141.74(7) . 4_565 ?
N2 Sm1 O23 124.22(6) . 4_565 ?
O21 Sm1 N1 76.14(7) . . ?
O22 Sm1 N1 137.61(7) 3_666 . ?
O23 Sm1 N1 145.05(7) 2_656 . ?
O24 Sm1 N1 71.99(7) 4_565 . ?
O1N Sm1 N1 74.36(7) . . ?
O2N Sm1 N1 107.44(7) . . ?
N2 Sm1 N1 62.60(7) . . ?
O23 Sm1 N1 110.31(6) 4_565 . ?
O21 Sm1 C28 80.75(7) . 4_565 ?
O22 Sm1 C28 75.63(7) 3_666 4_565 ?
O23 Sm1 C28 101.95(7) 2_656 4_565 ?
O24 Sm1 C28 24.98(6) 4_565 4_565 ?
O1N Sm1 C28 159.68(7) . 4_565 ?
O2N Sm1 C28 150.16(7) . 4_565 ?
N2 Sm1 C28 100.49(7) . 4_565 ?
O23 Sm1 C28 25.91(6) 4_565 4_565 ?
N1 Sm1 C28 90.92(7) . 4_565 ?
O21 Sm1 N1N 103.98(8) . . ?
O22 Sm1 N1N 99.67(8) 3_666 . ?
O23 Sm1 N1N 78.24(7) 2_656 . ?
O24 Sm1 N1N 153.83(7) 4_565 . ?
O1N Sm1 N1N 25.10(8) . . ?
O2N Sm1 N1N 24.96(7) . . ?
N2 Sm1 N1N 76.98(7) . . ?
O23 Sm1 N1N 154.46(6) 4_565 . ?
N1 Sm1 N1N 91.62(8) . . ?
C28 Sm1 N1N 175.06(8) 4_565 . ?
O21 Sm1 Sm1 67.15(5) . 3_666 ?
O22 Sm1 Sm1 71.04(4) 3_666 3_666 ?
O23 Sm1 Sm1 40.38(4) 2_656 3_666 ?
O24 Sm1 Sm1 86.55(4) 4_565 3_666 ?
O1N Sm1 Sm1 120.55(6) . 3_666 ?
O2N Sm1 Sm1 112.50(5) . 3_666 ?
N2 Sm1 Sm1 149.01(5) . 3_666 ?
O23 Sm1 Sm1 35.89(4) 4_565 3_666 ?
N1 Sm1 Sm1 136.57(5) . 3_666 ?
C28 Sm1 Sm1 61.65(5) 4_565 3_666 ?
N1N Sm1 Sm1 118.60(5) . 3_666 ?
C10 N1 C1B 117.4(2) . . ?
C10 N1 Sm1 122.7(2) . . ?
C1B N1 Sm1 119.81(17) . . ?
C19 N2 C1A 117.7(2) . . ?
C19 N2 Sm1 121.00(18) . . ?
C1A N2 Sm1 121.27(17) . . ?
N2 C1A C16 122.5(3) . . ?
N2 C1A C1B 117.9(2) . . ?
C16 C1A C1B 119.6(2) . . ?
N1 C1B C13 122.4(3) . . ?
N1 C1B C1A 118.3(2) . . ?
C13 C1B C1A 119.2(3) . . ?
N1 C10 C11 123.4(3) . . ?
N1 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C1B 117.9(3) . . ?
C12 C13 C14 123.0(3) . . ?
C1B C13 C14 119.1(3) . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C1A 117.2(3) . . ?
C17 C16 C15 123.5(3) . . ?
C1A C16 C15 119.3(3) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N2 C19 C18 123.8(3) . . ?
N2 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N1N O1N Sm1 98.17(18) . . ?
N1N O2N Sm1 95.25(17) . . ?
O3N N1N O2N 122.0(3) . . ?
O3N N1N O1N 121.6(3) . . ?
O2N N1N O1N 116.4(3) . . ?
O3N N1N Sm1 176.2(2) . . ?
O2N N1N Sm1 59.80(14) . . ?
O1N N1N Sm1 56.73(14) . . ?
C21 O21 Sm1 141.62(18) . . ?
O21 C21 O22 124.9(2) . . ?
O21 C21 C22 116.5(2) . . ?
O22 C21 C22 118.5(2) . . ?
C21 O22 Sm1 133.58(17) . 3_666 ?
C21 C22 C23 109.7(2) . . ?
C21 C22 C27 115.6(2) . . ?
C23 C22 C27 109.0(2) . . ?
C21 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C27 C22 H22 107.4 . . ?
C24 C23 C22 110.5(3) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 112.5(2) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C28 C25 C24 112.1(2) . . ?
C28 C25 C26 109.1(2) . . ?
C24 C25 C26 111.2(2) . . ?
C28 C25 H25 108.1 . . ?
C24 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C27 C26 C25 111.9(2) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C22 C27 C26 110.8(2) . . ?
C22 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 O23 Sm1 163.43(18) . 2_646 ?
C28 O23 Sm1 90.97(15) . 4_666 ?
Sm1 O23 Sm1 103.73(6) 2_646 4_666 ?
O24 C28 O23 119.4(2) . . ?
O24 C28 C25 121.1(2) . . ?
O23 C28 C25 119.4(2) . . ?
O24 C28 Sm1 56.29(12) . 4_666 ?
O23 C28 Sm1 63.13(13) . 4_666 ?
C25 C28 Sm1 176.52(19) . 4_666 ?
C28 O24 Sm1 98.73(15) . 4_666 ?
C1G C0G H0G1 109.5 . . ?
C1G C0G H0G2 109.5 . . ?
H0G1 C0G H0G2 109.5 . . ?
C1G C0G H0G3 109.5 . . ?
H0G1 C0G H0G3 109.5 . . ?
H0G2 C0G H0G3 109.5 . . ?
O1G C1G N1G 115.6(7) . . ?
O1G C1G C0G 123.2(6) . . ?
N1G C1G C0G 121.2(6) . . ?
C1G N1G C2G 126.7(6) . . ?
C1G N1G C3G 121.2(6) . . ?
C2G N1G C3G 112.0(5) . . ?
N1G C2G H2G1 109.5 . . ?
N1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
N1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
N1G C3G H3G1 109.5 . . ?
N1G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
N1G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
C1G' C0G' H0G4 109.5 . . ?
C1G' C0G' H0G5 109.5 . . ?
H0G4 C0G' H0G5 109.5 . . ?
C1G' C0G' H0G6 109.5 . . ?
H0G4 C0G' H0G6 109.5 . . ?
H0G5 C0G' H0G6 109.5 . . ?
O1G' C1G' C0G' 102(2) . . ?
O1G' C1G' N1G' 121.2(19) . . ?
C0G' C1G' N1G' 137(2) . . ?
C1G' N1G' C2G' 132.3(17) . . ?
C1G' N1G' C3G' 115.6(17) . . ?
C2G' N1G' C3G' 112.0(14) . . ?
N1G' C2G' H2G4 109.5 . . ?
N1G' C2G' H2G5 109.5 . . ?
H2G4 C2G' H2G5 109.5 . . ?
N1G' C2G' H2G6 109.5 . . ?
H2G4 C2G' H2G6 109.5 . . ?
H2G5 C2G' H2G6 109.5 . . ?
N1G' C3G' H3G4 109.5 . . ?
N1G' C3G' H3G5 109.5 . . ?
H3G4 C3G' H3G5 109.5 . . ?
N1G' C3G' H3G6 109.5 . . ?
H3G4 C3G' H3G6 109.5 . . ?
H3G5 C3G' H3G6 109.5 . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.074



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylacetamide (DMA)'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_va115-2
_database_code_depnum_ccdc_archive 'CCDC 2381790'
loop_
_audit_author_name
_audit_author_address
'Pavel Demakov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H58 N8 O16 Sm2'
_chemical_formula_weight         1327.74

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9332(4)
_cell_length_b                   13.7559(3)
_cell_length_c                   16.2253(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.620(4)
_cell_angle_gamma                90
_cell_volume                     2683.53(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    13892
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      29.08

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.242
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_T_min  0.65351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            21448
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4918
_reflns_number_gt                4473
_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       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_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)+(0.0431P)²+0.5603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4918
_refine_ls_number_parameters     345
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_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
C9 C 0.1663(7) 0.5691(8) 0.0461(7) 0.169(4) Uani 1 1 d . . . . .
H9A H 0.183489 0.534829 0.101076 0.253 Uiso 1 1 calc R U . . .
H9B H 0.102549 0.540022 0.001684 0.253 Uiso 1 1 calc R U . . .
H9C H 0.150485 0.635904 0.054046 0.253 Uiso 1 1 calc R U . . .
Sm01 Sm 0.84218(2) 0.47382(2) 0.42412(2) 0.01907(8) Uani 1 1 d . . . . .
O002 O 1.02034(18) 0.07334(15) 0.92963(15) 0.0305(5) Uani 1 1 d . . . . .
O003 O 1.08657(17) 0.38720(15) 0.62029(15) 0.0337(5) Uani 1 1 d . . . . .
O004 O 1.20199(18) 0.08418(16) 0.97831(16) 0.0364(5) Uani 1 1 d . . . . .
O5 O 0.7663(2) 0.32414(18) 0.32992(19) 0.0524(7) Uani 1 1 d . . . . .
O005 O 0.90455(18) 0.36658(16) 0.54509(15) 0.0373(5) Uani 1 1 d . . . . .
O6 O 0.7355(3) 0.3100(3) 0.1903(2) 0.0760(10) Uani 1 1 d . . . . .
O7 O 0.8013(2) 0.4438(2) 0.26034(17) 0.0473(6) Uani 1 1 d . . . . .
N006 N 0.6575(2) 0.41105(17) 0.43925(18) 0.0292(6) Uani 1 1 d . . . . .
C1 C 0.9939(3) 0.3499(2) 0.6095(2) 0.0305(7) Uani 1 1 d . . . . .
C009 C 1.1085(3) 0.1081(2) 0.9237(2) 0.0267(6) Uani 1 1 d . . . . .
N00C N 0.6591(2) 0.56234(18) 0.33141(17) 0.0289(6) Uani 1 1 d . . . . .
N4 N 0.7660(2) 0.3582(2) 0.2577(2) 0.0442(7) Uani 1 1 d . . . . .
C00F C 1.0624(3) 0.1229(2) 0.7604(2) 0.0341(7) Uani 1 1 d . . . . .
H00A H 1.111020 0.068156 0.763685 0.041 Uiso 1 1 calc R U . . .
H00B H 0.987925 0.098126 0.747582 0.041 Uiso 1 1 calc R U . . .
C00G C 0.5615(3) 0.4595(2) 0.3978(2) 0.0276(7) Uani 1 1 d . . . . .
C00I C 0.5622(3) 0.5411(2) 0.3422(2) 0.0292(7) Uani 1 1 d . . . . .
C00J C 0.6581(3) 0.6351(2) 0.2775(2) 0.0411(8) Uani 1 1 d . . . . .
H00J H 0.723237 0.648709 0.267975 0.049 Uiso 1 1 calc R U . . .
C00K C 1.0622(3) 0.1912(2) 0.6861(2) 0.0366(8) Uani 1 1 d . . . . .
H00C H 1.034776 0.156641 0.630066 0.044 Uiso 1 1 calc R U . . .
H00D H 1.137673 0.212106 0.696773 0.044 Uiso 1 1 calc R U . . .
C00L C 1.0261(3) 0.3325(2) 0.7702(2) 0.0387(8) Uani 1 1 d . . . . .
H00E H 1.099443 0.359953 0.782971 0.046 Uiso 1 1 calc R U . . .
H00F H 0.975393 0.385655 0.766609 0.046 Uiso 1 1 calc R U . . .
C00M C 1.0299(3) 0.2655(2) 0.8460(2) 0.0380(8) Uani 1 1 d . . . . .
H00G H 0.955145 0.244610 0.837835 0.046 Uiso 1 1 calc R U . . .
H00H H 1.059948 0.300481 0.901681 0.046 Uiso 1 1 calc R U . . .
C00N C 0.3622(3) 0.4890(3) 0.3632(3) 0.0455(10) Uani 1 1 d . . . . .
H00N H 0.296255 0.472255 0.370224 0.055 Uiso 1 1 calc R U . . .
C00O C 0.6546(3) 0.3349(2) 0.4889(2) 0.0389(8) Uani 1 1 d . . . . .
H00O H 0.720376 0.301227 0.517917 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.5577(3) 0.3030(3) 0.4997(3) 0.0466(9) Uani 1 1 d . . . . .
H00Q H 0.559446 0.248730 0.534318 0.056 Uiso 1 1 calc R U . . .
O00R O 0.3217(3) 0.3459(3) -0.0763(2) 0.0926(12) Uani 1 1 d . . . . .
N8 N 0.2995(4) 0.4648(3) 0.0122(3) 0.0788(13) Uani 1 1 d . . . . .
C00S C 0.4611(3) 0.3521(3) 0.4590(2) 0.0437(9) Uani 1 1 d . . . . .
H00S H 0.396153 0.332082 0.466087 0.052 Uiso 1 1 calc R U . . .
C00T C 0.4634(3) 0.5942(3) 0.2992(2) 0.0405(8) Uani 1 1 d . . . . .
C00U C 0.3636(3) 0.5663(3) 0.3119(3) 0.0508(10) Uani 1 1 d . . . . .
H00U H 0.298712 0.601746 0.284456 0.061 Uiso 1 1 calc R U . . .
C00V C 0.4600(3) 0.4328(2) 0.4066(2) 0.0362(8) Uani 1 1 d . . . . .
C00W C 0.5651(3) 0.6921(3) 0.2344(3) 0.0528(10) Uani 1 1 d . . . . .
H00W H 0.569075 0.743350 0.198257 0.063 Uiso 1 1 calc R U . . .
C00X C 0.4681(3) 0.6721(3) 0.2457(3) 0.0514(9) Uani 1 1 d . . . . .
H00X H 0.405378 0.710124 0.217858 0.062 Uiso 1 1 calc R U . . .
C2 C 0.9888(3) 0.2808(2) 0.6803(2) 0.0340(7) Uani 1 1 d . . . . .
H2 H 0.911730 0.259238 0.664684 0.041 Uiso 1 1 calc R U . . .
C3 C 1.1024(3) 0.1764(2) 0.8494(2) 0.0294(7) Uani 1 1 d . . . . .
H3 H 1.177965 0.199681 0.860643 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.2898(5) 0.4260(4) -0.0653(3) 0.0755(14) Uani 1 1 d . . . . .
H00Y H 0.255559 0.463700 -0.115569 0.091 Uiso 1 1 calc R U . . .
C00Z C 0.3570(6) 0.4084(5) 0.0937(4) 0.108(2) Uani 1 1 d . . . . .
H00I H 0.329065 0.427545 0.139194 0.129 Uiso 1 1 calc R U . . .
H00K H 0.341515 0.339778 0.081711 0.129 Uiso 1 1 calc R U . . .
C010 C 0.2607(6) 0.5640(4) 0.0181(5) 0.108(2) Uani 1 1 d . . . . .
H01A H 0.321681 0.600876 0.059567 0.130 Uiso 1 1 calc R U . . .
H01B H 0.240392 0.594796 -0.039511 0.130 Uiso 1 1 calc R U . . .
C011 C 0.4777(7) 0.4245(6) 0.1261(6) 0.138(3) Uani 1 1 d . U . . .
H01C H 0.492552 0.492928 0.126402 0.207 Uiso 1 1 calc R U . . .
H01D H 0.508161 0.391901 0.087796 0.207 Uiso 1 1 calc R U . . .
H01E H 0.511409 0.399233 0.185138 0.207 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
C9 C010 1.452(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
Sm01 O005 2.348(2) . yes
Sm01 O003 2.3480(19) 3_766 yes
Sm01 O002 2.363(2) 4_565 yes
Sm01 O004 2.409(2) 2_756 yes
Sm01 O5 2.536(2) . yes
Sm01 O7 2.545(2) . yes
Sm01 N00C 2.593(3) . yes
Sm01 N006 2.634(2) . yes
Sm01 O002 2.749(2) 2_756 yes
Sm01 C009 2.959(3) 2_756 no
Sm01 N4 2.972(3) . no
Sm01 Sm01 3.9799(3) 3_766 ?
O002 C009 1.273(3) . ?
O003 C1 1.255(4) . ?
O004 C009 1.251(4) . ?
O5 N4 1.262(4) . ?
O005 C1 1.261(4) . ?
O6 N4 1.213(4) . ?
O7 N4 1.257(4) . ?
N006 C00O 1.330(4) . ?
N006 C00G 1.351(4) . ?
C1 C2 1.510(4) . ?
C009 C3 1.507(4) . ?
N00C C00J 1.326(4) . ?
N00C C00I 1.360(4) . ?
C00F C00K 1.527(4) . ?
C00F C3 1.530(4) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00G C00V 1.420(4) . ?
C00G C00I 1.442(4) . ?
C00I C00T 1.413(5) . ?
C00J C00W 1.390(5) . ?
C00J H00J 0.9300 . ?
C00K C2 1.537(4) . ?
C00K H00C 0.9700 . ?
C00K H00D 0.9700 . ?
C00L C00M 1.523(4) . ?
C00L C2 1.532(5) . ?
C00L H00E 0.9700 . ?
C00L H00F 0.9700 . ?
C00M C3 1.531(4) . ?
C00M H00G 0.9700 . ?
C00M H00H 0.9700 . ?
C00N C00U 1.354(6) . ?
C00N C00V 1.427(6) . ?
C00N H00N 0.9300 . ?
C00O C00Q 1.398(4) . ?
C00O H00O 0.9300 . ?
C00Q C00S 1.359(6) . ?
C00Q H00Q 0.9300 . ?
O00R C00Y 1.213(6) . ?
N8 C00Y 1.329(7) . ?
N8 C010 1.470(7) . ?
N8 C00Z 1.476(8) . ?
C00S C00V 1.396(5) . ?
C00S H00S 0.9300 . ?
C00T C00X 1.396(5) . ?
C00T C00U 1.433(5) . ?
C00U H00U 0.9300 . ?
C00W C00X 1.361(5) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C2 H2 0.9800 . ?
C3 H3 0.9800 . ?
C00Y H00Y 0.9300 . ?
C00Z C011 1.469(10) . ?
C00Z H00I 0.9700 . ?
C00Z H00K 0.9700 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?

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
C010 C9 H9A 109.5 . . ?
C010 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C010 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O005 Sm01 O003 135.67(8) . 3_766 ?
O005 Sm01 O002 76.47(8) . 4_565 ?
O003 Sm01 O002 75.39(7) 3_766 4_565 ?
O005 Sm01 O004 86.45(8) . 2_756 ?
O003 Sm01 O004 84.46(7) 3_766 2_756 ?
O002 Sm01 O004 127.73(8) 4_565 2_756 ?
O005 Sm01 O5 86.05(9) . . ?
O003 Sm01 O5 125.78(8) 3_766 . ?
O002 Sm01 O5 87.45(8) 4_565 . ?
O004 Sm01 O5 140.77(8) 2_756 . ?
O005 Sm01 O7 130.25(8) . . ?
O003 Sm01 O7 76.46(8) 3_766 . ?
O002 Sm01 O7 79.61(8) 4_565 . ?
O004 Sm01 O7 141.28(8) 2_756 . ?
O5 Sm01 O7 49.73(9) . . ?
O005 Sm01 N00C 137.64(7) . . ?
O003 Sm01 N00C 79.47(7) 3_766 . ?
O002 Sm01 N00C 145.06(7) 4_565 . ?
O004 Sm01 N00C 72.45(8) 2_756 . ?
O5 Sm01 N00C 87.92(9) . . ?
O7 Sm01 N00C 71.12(8) . . ?
O005 Sm01 N006 76.12(8) . . ?
O003 Sm01 N006 140.11(8) 3_766 . ?
O002 Sm01 N006 144.19(8) 4_565 . ?
O004 Sm01 N006 72.71(7) 2_756 . ?
O5 Sm01 N006 68.11(8) . . ?
O7 Sm01 N006 101.38(9) . . ?
N00C Sm01 N006 62.80(8) . . ?
O005 Sm01 O002 71.19(7) . 2_756 ?
O003 Sm01 O002 69.95(7) 3_766 2_756 ?
O002 Sm01 O002 78.02(7) 4_565 2_756 ?
O004 Sm01 O002 49.72(7) 2_756 2_756 ?
O5 Sm01 O002 155.23(8) . 2_756 ?
O7 Sm01 O002 143.29(7) . 2_756 ?
N00C Sm01 O002 115.39(7) . 2_756 ?
N006 Sm01 O002 113.77(7) . 2_756 ?
O005 Sm01 C009 78.03(8) . 2_756 ?
O003 Sm01 C009 76.09(8) 3_766 2_756 ?
O002 Sm01 C009 103.45(8) 4_565 2_756 ?
O004 Sm01 C009 24.29(8) 2_756 2_756 ?
O5 Sm01 C009 157.83(8) . 2_756 ?
O7 Sm01 C009 150.55(8) . 2_756 ?
N00C Sm01 C009 93.49(8) . 2_756 ?
N006 Sm01 C009 92.91(8) . 2_756 ?
O002 Sm01 C009 25.43(7) 2_756 2_756 ?
O005 Sm01 N4 108.68(9) . . ?
O003 Sm01 N4 101.13(9) 3_766 . ?
O002 Sm01 N4 83.08(8) 4_565 . ?
O004 Sm01 N4 148.76(8) 2_756 . ?
O5 Sm01 N4 24.90(9) . . ?
O7 Sm01 N4 24.83(9) . . ?
N00C Sm01 N4 78.36(8) . . ?
N006 Sm01 N4 84.32(8) . . ?
O002 Sm01 N4 160.60(7) 2_756 . ?
C009 Sm01 N4 171.78(9) 2_756 . ?
O005 Sm01 Sm01 68.80(5) . 3_766 ?
O003 Sm01 Sm01 67.26(5) 3_766 3_766 ?
O002 Sm01 Sm01 42.51(5) 4_565 3_766 ?
O004 Sm01 Sm01 85.23(5) 2_756 3_766 ?
O5 Sm01 Sm01 126.92(7) . 3_766 ?
O7 Sm01 Sm01 116.53(6) . 3_766 ?
N00C Sm01 Sm01 141.53(6) . 3_766 ?
N006 Sm01 Sm01 139.46(6) . 3_766 ?
O002 Sm01 Sm01 35.52(4) 2_756 3_766 ?
C009 Sm01 Sm01 60.94(6) 2_756 3_766 ?
N4 Sm01 Sm01 125.45(5) . 3_766 ?
C009 O002 Sm01 171.4(2) . 4_566 ?
C009 O002 Sm01 86.53(18) . 2_746 ?
Sm01 O002 Sm01 101.97(7) 4_566 2_746 ?
C1 O003 Sm01 138.8(2) . 3_766 ?
C009 O004 Sm01 103.30(16) . 2_746 ?
N4 O5 Sm01 97.26(19) . . ?
C1 O005 Sm01 137.31(18) . . ?
N4 O7 Sm01 97.0(2) . . ?
C00O N006 C00G 117.6(3) . . ?
C00O N006 Sm01 122.9(2) . . ?
C00G N006 Sm01 119.40(18) . . ?
O003 C1 O005 125.2(3) . . ?
O003 C1 C2 117.3(3) . . ?
O005 C1 C2 117.5(3) . . ?
O004 C009 O002 120.4(3) . . ?
O004 C009 C3 118.9(2) . . ?
O002 C009 C3 120.6(3) . . ?
O004 C009 Sm01 52.41(14) . 2_746 ?
O002 C009 Sm01 68.04(16) . 2_746 ?
C3 C009 Sm01 171.2(2) . 2_746 ?
C00J N00C C00I 117.5(3) . . ?
C00J N00C Sm01 121.5(2) . . ?
C00I N00C Sm01 120.8(2) . . ?
O6 N4 O7 122.5(3) . . ?
O6 N4 O5 121.5(3) . . ?
O7 N4 O5 116.0(3) . . ?
O6 N4 Sm01 179.2(3) . . ?
O7 N4 Sm01 58.20(16) . . ?
O5 N4 Sm01 57.84(16) . . ?
C00K C00F C3 110.6(2) . . ?
C00K C00F H00A 109.5 . . ?
C3 C00F H00A 109.5 . . ?
C00K C00F H00B 109.5 . . ?
C3 C00F H00B 109.5 . . ?
H00A C00F H00B 108.1 . . ?
N006 C00G C00V 122.5(3) . . ?
N006 C00G C00I 118.6(3) . . ?
C00V C00G C00I 118.9(3) . . ?
N00C C00I C00T 122.3(3) . . ?
N00C C00I C00G 117.8(3) . . ?
C00T C00I C00G 119.8(3) . . ?
N00C C00J C00W 123.7(3) . . ?
N00C C00J H00J 118.2 . . ?
C00W C00J H00J 118.2 . . ?
C00F C00K C2 111.3(2) . . ?
C00F C00K H00C 109.4 . . ?
C2 C00K H00C 109.4 . . ?
C00F C00K H00D 109.4 . . ?
C2 C00K H00D 109.4 . . ?
H00C C00K H00D 108.0 . . ?
C00M C00L C2 113.2(3) . . ?
C00M C00L H00E 108.9 . . ?
C2 C00L H00E 108.9 . . ?
C00M C00L H00F 108.9 . . ?
C2 C00L H00F 108.9 . . ?
H00E C00L H00F 107.8 . . ?
C00L C00M C3 110.5(2) . . ?
C00L C00M H00G 109.5 . . ?
C3 C00M H00G 109.5 . . ?
C00L C00M H00H 109.5 . . ?
C3 C00M H00H 109.5 . . ?
H00G C00M H00H 108.1 . . ?
C00U C00N C00V 121.2(3) . . ?
C00U C00N H00N 119.4 . . ?
C00V C00N H00N 119.4 . . ?
N006 C00O C00Q 123.4(3) . . ?
N006 C00O H00O 118.3 . . ?
C00Q C00O H00O 118.3 . . ?
C00S C00Q C00O 119.3(3) . . ?
C00S C00Q H00Q 120.3 . . ?
C00O C00Q H00Q 120.3 . . ?
C00Y N8 C010 121.3(5) . . ?
C00Y N8 C00Z 118.5(4) . . ?
C010 N8 C00Z 120.1(5) . . ?
C00Q C00S C00V 119.5(3) . . ?
C00Q C00S H00S 120.3 . . ?
C00V C00S H00S 120.3 . . ?
C00X C00T C00I 117.7(3) . . ?
C00X C00T C00U 122.9(3) . . ?
C00I C00T C00U 119.3(3) . . ?
C00N C00U C00T 121.0(3) . . ?
C00N C00U H00U 119.5 . . ?
C00T C00U H00U 119.5 . . ?
C00S C00V C00G 117.7(3) . . ?
C00S C00V C00N 122.7(3) . . ?
C00G C00V C00N 119.6(3) . . ?
C00X C00W C00J 119.2(3) . . ?
C00X C00W H00W 120.4 . . ?
C00J C00W H00W 120.4 . . ?
C00W C00X C00T 119.5(3) . . ?
C00W C00X H00X 120.2 . . ?
C00T C00X H00X 120.2 . . ?
C1 C2 C00L 110.2(3) . . ?
C1 C2 C00K 110.6(2) . . ?
C00L C2 C00K 110.1(3) . . ?
C1 C2 H2 108.6 . . ?
C00L C2 H2 108.6 . . ?
C00K C2 H2 108.6 . . ?
C009 C3 C00F 110.8(2) . . ?
C009 C3 C00M 112.3(2) . . ?
C00F C3 C00M 111.2(3) . . ?
C009 C3 H3 107.4 . . ?
C00F C3 H3 107.4 . . ?
C00M C3 H3 107.4 . . ?
O00R C00Y N8 125.9(5) . . ?
O00R C00Y H00Y 117.0 . . ?
N8 C00Y H00Y 117.0 . . ?
C011 C00Z N8 111.1(6) . . ?
C011 C00Z H00I 109.4 . . ?
N8 C00Z H00I 109.4 . . ?
C011 C00Z H00K 109.4 . . ?
N8 C00Z H00K 109.4 . . ?
H00I C00Z H00K 108.0 . . ?
C9 C010 N8 114.3(7) . . ?
C9 C010 H01A 108.7 . . ?
N8 C010 H01A 108.7 . . ?
C9 C010 H01B 108.7 . . ?
N8 C010 H01B 108.7 . . ?
H01A C010 H01B 107.6 . . ?
C00Z C011 H01C 109.5 . . ?
C00Z C011 H01D 109.5 . . ?
H01C C011 H01D 109.5 . . ?
C00Z C011 H01E 109.5 . . ?
H01C C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.110



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-diethylformamide (DEF)'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_va108-5_autored_a_tw
_database_code_depnum_ccdc_archive 'CCDC 2381791'
loop_
_audit_author_name
_audit_author_address
'Pavel Demakov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H58 N8 O16 Sm2'
_chemical_formula_weight         1351.76

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'

_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                   13.0555(7)
_cell_length_b                   13.9456(7)
_cell_length_c                   15.9707(7)
_cell_angle_alpha                88.323(4)
_cell_angle_beta                 68.432(4)
_cell_angle_gamma                86.135(4)
_cell_volume                     2698.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    8257
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.78

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.232
_shelx_estimated_absorpt_T_min   0.517
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_T_min  0.76505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            9661
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             9661
_reflns_number_gt                7851
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0924P)²+12.2162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9661
_refine_ls_number_parameters     777
_refine_ls_number_restraints     850
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1641
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.022
_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
Sm1 Sm 1.09537(3) 0.48604(3) 0.07021(3) 0.02262(15) Uani 1 1 d . . . . .
O1N O 1.0818(7) 0.3447(7) 0.1698(6) 0.066(3) Uani 1 1 d . . . . .
O2N O 0.9854(7) 0.4695(6) 0.2394(5) 0.052(2) Uani 1 1 d . . . . .
N1N N 1.0147(8) 0.3826(9) 0.2433(7) 0.055(3) Uani 1 1 d . . . . .
O3N O 0.9828(10) 0.3356(9) 0.3123(7) 0.099(4) Uani 1 1 d . . . . .
N11 N 1.1906(7) 0.5747(7) 0.1606(6) 0.0391(18) Uani 1 1 d . U . . .
C10 C 1.1392(10) 0.6497(8) 0.2112(8) 0.047(2) Uani 1 1 d . U . . .
H10 H 1.068360 0.669175 0.214350 0.056 Uiso 1 1 calc R U . . .
C11 C 1.1870(11) 0.7009(10) 0.2601(8) 0.056(3) Uani 1 1 d . U . . .
H11 H 1.147151 0.751497 0.296976 0.067 Uiso 1 1 calc R U . . .
C12 C 1.2929(10) 0.6756(10) 0.2531(8) 0.055(3) Uani 1 1 d . U . . .
H12 H 1.327626 0.711474 0.281827 0.066 Uiso 1 1 calc R U . . .
C13 C 1.3483(9) 0.5951(8) 0.2021(8) 0.044(2) Uani 1 1 d . U . . .
C14 C 1.4614(9) 0.5621(10) 0.1918(8) 0.052(2) Uani 1 1 d . U . . .
H14 H 1.499025 0.596514 0.219114 0.063 Uiso 1 1 calc R U . . .
C15 C 1.5105(9) 0.4857(10) 0.1451(8) 0.050(2) Uani 1 1 d . U . . .
H15 H 1.580736 0.465047 0.142733 0.060 Uiso 1 1 calc R U . . .
C16 C 1.4588(9) 0.4327(9) 0.0974(8) 0.045(2) Uani 1 1 d . U . . .
C17 C 1.5090(9) 0.3538(9) 0.0427(7) 0.046(2) Uani 1 1 d . U . . .
H17 H 1.580909 0.332718 0.035276 0.056 Uiso 1 1 calc R U . . .
C18 C 1.4532(9) 0.3066(9) -0.0006(8) 0.050(2) Uani 1 1 d . U . . .
H18 H 1.484901 0.251767 -0.034387 0.060 Uiso 1 1 calc R U . . .
C19 C 1.3473(9) 0.3435(8) 0.0077(7) 0.042(2) Uani 1 1 d . U . . .
H19 H 1.311066 0.312436 -0.023078 0.050 Uiso 1 1 calc R U . . .
C1A C 1.3490(8) 0.4639(8) 0.1000(7) 0.0364(19) Uani 1 1 d . U . . .
C1B C 1.2947(8) 0.5477(8) 0.1560(7) 0.039(2) Uani 1 1 d . U . . .
N12 N 1.2957(6) 0.4188(6) 0.0559(5) 0.0324(17) Uani 1 1 d . U . . .
Sm2 Sm 0.41446(3) -0.03229(3) 0.42545(3) 0.02324(15) Uani 1 1 d . . . . .
O4N O 0.5280(6) -0.0572(6) 0.2568(5) 0.049(2) Uani 1 1 d . . . . .
O5N O 0.4379(7) -0.1746(7) 0.3272(6) 0.063(3) Uani 1 1 d . . . . .
N2N N 0.5001(8) -0.1390(8) 0.2533(7) 0.051(3) Uani 1 1 d . . . . .
O6N O 0.5294(9) -0.1856(9) 0.1827(7) 0.092(4) Uani 1 1 d . . . . .
N21 N 0.2217(6) -0.0960(6) 0.4415(5) 0.0298(16) Uani 1 1 d . U . . .
C20 C 0.1786(9) -0.1686(8) 0.4932(7) 0.041(2) Uani 1 1 d . U . . .
H20 H 0.219571 -0.201626 0.522989 0.049 Uiso 1 1 calc R U . . .
C21 C 0.0738(9) -0.1992(8) 0.5060(7) 0.044(2) Uani 1 1 d . U . . .
H21 H 0.047362 -0.252389 0.542170 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0120(9) -0.1511(8) 0.4657(7) 0.042(2) Uani 1 1 d . U . . .
H22 H -0.058704 -0.169382 0.475318 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0542(9) -0.0740(8) 0.4097(7) 0.039(2) Uani 1 1 d . U . . .
C24 C -0.0071(10) -0.0166(9) 0.3627(8) 0.048(2) Uani 1 1 d . U . . .
H24 H -0.077473 -0.033076 0.369091 0.058 Uiso 1 1 calc R U . . .
C25 C 0.0352(9) 0.0571(9) 0.3119(8) 0.050(2) Uani 1 1 d . U . . .
H25 H -0.007466 0.093724 0.285775 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1463(9) 0.0831(9) 0.2955(8) 0.046(2) Uani 1 1 d . U . . .
C27 C 0.1928(10) 0.1589(9) 0.2420(8) 0.051(2) Uani 1 1 d . U . . .
H27 H 0.153332 0.195967 0.213391 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2984(10) 0.1799(9) 0.2309(8) 0.051(2) Uani 1 1 d . U . . .
H28 H 0.331325 0.230750 0.194067 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3552(9) 0.1246(8) 0.2748(7) 0.043(2) Uani 1 1 d . U . . .
H29 H 0.426989 0.139108 0.265748 0.052 Uiso 1 1 calc R U . . .
C2A C 0.2073(8) 0.0329(8) 0.3397(7) 0.0348(19) Uani 1 1 d . U . . .
C2B C 0.1615(8) -0.0483(7) 0.3995(7) 0.0339(19) Uani 1 1 d . U . . .
N22 N 0.3128(7) 0.0525(6) 0.3288(5) 0.0344(17) Uani 1 1 d . U . . .
O31 O 0.2706(5) 0.0768(5) 0.5240(5) 0.0388(16) Uani 1 1 d . U . . .
C31 C 0.3116(7) 0.1005(7) 0.5792(6) 0.0312(19) Uani 1 1 d . U . . .
O32 O 0.4089(5) 0.0695(5) 0.5730(4) 0.0353(15) Uani 1 1 d . U . . .
C32 C 0.2436(8) 0.1697(7) 0.6538(7) 0.034(2) Uani 1 1 d . . . . .
H32 H 0.178192 0.192758 0.641074 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3042(10) 0.2578(8) 0.6601(7) 0.046(3) Uani 1 1 d . . . . .
H33A H 0.370234 0.237041 0.671682 0.055 Uiso 1 1 calc R U . . .
H33B H 0.326662 0.292118 0.603094 0.055 Uiso 1 1 calc R U . . .
C34 C 0.2318(9) 0.3244(8) 0.7342(7) 0.043(3) Uani 1 1 d . . . . .
H34A H 0.170187 0.350907 0.719049 0.051 Uiso 1 1 calc R U . . .
H34B H 0.273929 0.377356 0.738920 0.051 Uiso 1 1 calc R U . . .
C35 C 0.1883(8) 0.2729(7) 0.8243(7) 0.033(2) Uani 1 1 d . . . . .
H35 H 0.251206 0.251504 0.841114 0.040 Uiso 1 1 calc R U . . .
C36 C 0.1283(8) 0.1844(7) 0.8184(7) 0.036(2) Uani 1 1 d . . . . .
H36A H 0.105439 0.150466 0.875590 0.043 Uiso 1 1 calc R U . . .
H36B H 0.062815 0.204267 0.805766 0.043 Uiso 1 1 calc R U . . .
C37 C 0.2038(8) 0.1175(7) 0.7442(7) 0.038(2) Uani 1 1 d . . . . .
H37A H 0.266917 0.094272 0.758978 0.045 Uiso 1 1 calc R U . . .
H37B H 0.164258 0.062493 0.740226 0.045 Uiso 1 1 calc R U . . .
O33 O 0.1432(6) 0.3654(5) 0.9592(5) 0.0372(16) Uani 1 1 d . . . . .
C38 C 0.1122(8) 0.3416(7) 0.8967(6) 0.030(2) Uani 1 1 d . . . . .
O34 O 0.0226(5) 0.3724(5) 0.8887(5) 0.0368(16) Uani 1 1 d . . . . .
O41 O 0.9223(5) 0.4411(5) 0.0750(4) 0.0287(14) Uani 1 1 d . U . . .
C41 C 0.8368(7) 0.3913(7) 0.0887(6) 0.0273(18) Uani 1 1 d . U . . .
O42 O 0.7816(5) 0.4061(5) 0.0397(5) 0.0378(16) Uani 1 1 d . U . . .
C42 C 0.8049(8) 0.3204(7) 0.1652(6) 0.032(2) Uani 1 1 d . . . . .
H42 H 0.872848 0.291273 0.170303 0.038 Uiso 1 1 calc R U . . .
C43 C 0.7382(9) 0.3728(7) 0.2540(6) 0.037(2) Uani 1 1 d . . . . .
H43A H 0.674424 0.408042 0.248219 0.044 Uiso 1 1 calc R U . . .
H43B H 0.783461 0.418613 0.266336 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6996(10) 0.3005(8) 0.3329(7) 0.043(3) Uani 1 1 d . . . . .
H44A H 0.763384 0.269446 0.342123 0.052 Uiso 1 1 calc R U . . .
H44B H 0.654880 0.334478 0.387564 0.052 Uiso 1 1 calc R U . . .
C45 C 0.6328(8) 0.2249(7) 0.3135(6) 0.032(2) Uani 1 1 d . . . . .
H45 H 0.570734 0.259199 0.302801 0.039 Uiso 1 1 calc R U . . .
C46 C 0.7019(9) 0.1715(7) 0.2264(7) 0.042(3) Uani 1 1 d . . . . .
H46A H 0.764782 0.136828 0.234195 0.050 Uiso 1 1 calc R U . . .
H46B H 0.657632 0.124984 0.213605 0.050 Uiso 1 1 calc R U . . .
C47 C 0.7418(10) 0.2408(8) 0.1482(7) 0.043(3) Uani 1 1 d . . . . .
H47A H 0.678785 0.269099 0.136041 0.052 Uiso 1 1 calc R U . . .
H47B H 0.789040 0.205506 0.095121 0.052 Uiso 1 1 calc R U . . .
O43 O 0.6226(6) 0.1406(5) 0.4515(5) 0.0380(17) Uani 1 1 d . . . . .
C48 C 0.5848(8) 0.1541(7) 0.3881(6) 0.030(2) Uani 1 1 d . . . . .
O44 O 0.5067(5) 0.1095(5) 0.3823(4) 0.0350(16) Uani 1 1 d . . . . .
O1G O -0.0193(11) 0.1100(11) 0.1203(9) 0.114(4) Uani 1 1 d D U . . .
C11G C 0.0781(12) 0.1227(12) 0.0705(11) 0.090(4) Uani 1 1 d D U . . .
H11G H 0.098936 0.185284 0.055489 0.108 Uiso 1 1 calc R U . . .
N1G N 0.1520(10) 0.0520(9) 0.0388(9) 0.081(3) Uani 1 1 d D U . . .
C12G C 0.1261(14) -0.0488(10) 0.0548(13) 0.095(4) Uani 1 1 d D U . . .
H12A H 0.128695 -0.077932 -0.000389 0.114 Uiso 1 1 calc R U . . .
H12B H 0.052613 -0.053710 0.099746 0.114 Uiso 1 1 calc R U . . .
C13G C 0.2090(15) -0.0987(14) 0.0868(13) 0.110(4) Uani 1 1 d D U . . .
H13A H 0.195789 -0.166613 0.093253 0.132 Uiso 1 1 calc R U . . .
H13B H 0.197989 -0.074402 0.145941 0.132 Uiso 1 1 calc R U . . .
C14G C 0.3277(14) -0.0877(12) 0.0263(13) 0.106(4) Uani 1 1 d D U . . .
H14A H 0.343830 -0.120735 -0.030173 0.127 Uiso 1 1 calc R U . . .
H14B H 0.376653 -0.115671 0.054944 0.127 Uiso 1 1 calc R U . . .
C15G C 0.3455(15) 0.0183(13) 0.0089(14) 0.102(4) Uani 1 1 d D U . . .
H15A H 0.341964 0.048015 0.064090 0.122 Uiso 1 1 calc R U . . .
H15B H 0.418822 0.025442 -0.035623 0.122 Uiso 1 1 calc R U . . .
C16G C 0.2638(12) 0.0697(13) -0.0233(12) 0.097(4) Uani 1 1 d D U . . .
H16A H 0.274331 0.138059 -0.026923 0.117 Uiso 1 1 calc R U . . .
H16B H 0.274104 0.047384 -0.083006 0.117 Uiso 1 1 calc R U . . .
O2G O 1.531(2) 0.549(2) 0.379(2) 0.136(7) Uani 0.5 1 d D U P A 1
C21G C 1.433(3) 0.573(3) 0.426(3) 0.149(6) Uani 0.5 1 d D U P A 1
H21G H 1.412644 0.635304 0.447042 0.179 Uiso 0.5 1 calc R U P A 1
N2G N 1.358(3) 0.509(3) 0.445(5) 0.158(5) Uani 0.5 1 d D U P A 1
C22G C 1.390(5) 0.406(3) 0.433(4) 0.162(6) Uani 0.5 1 d D U P A 1
H22A H 1.377920 0.372925 0.489352 0.194 Uiso 0.5 1 calc R U P A 1
H22B H 1.465906 0.394366 0.392426 0.194 Uiso 0.5 1 calc R U P A 1
C23G C 1.303(4) 0.378(5) 0.387(4) 0.164(6) Uani 0.5 1 d D U P A 1
H23A H 1.305799 0.421578 0.338083 0.197 Uiso 0.5 1 calc R U P A 1
H23B H 1.319395 0.312899 0.364654 0.197 Uiso 0.5 1 calc R U P A 1
C24G C 1.191(4) 0.388(4) 0.463(4) 0.167(6) Uani 0.5 1 d D U P A 1
H24A H 1.194231 0.358247 0.517696 0.201 Uiso 0.5 1 calc R U P A 1
H24B H 1.136336 0.357239 0.446733 0.201 Uiso 0.5 1 calc R U P A 1
C25G C 1.163(5) 0.495(4) 0.475(4) 0.168(6) Uani 0.5 1 d D U P A 1
H25A H 1.169934 0.526257 0.418527 0.202 Uiso 0.5 1 calc R U P A 1
H25B H 1.088764 0.508110 0.518192 0.202 Uiso 0.5 1 calc R U P A 1
C26G C 1.246(3) 0.529(5) 0.510(4) 0.163(6) Uani 0.5 1 d D U P A 1
H26A H 1.232345 0.597311 0.521078 0.195 Uiso 0.5 1 calc R U P A 1
H26B H 1.237391 0.496629 0.566436 0.195 Uiso 0.5 1 calc R U P A 1
O3G O 1.059(3) 0.341(3) 0.569(2) 0.191(8) Uani 0.5 1 d D U P B 2
C31G C 1.100(4) 0.420(3) 0.569(2) 0.176(6) Uani 0.5 1 d D U P B 2
H31G H 1.089379 0.449669 0.623362 0.211 Uiso 0.5 1 calc R U P B 2
N3G N 1.157(4) 0.459(3) 0.492(3) 0.169(6) Uani 0.5 1 d D U P B 2
C32G C 1.195(4) 0.400(4) 0.410(2) 0.167(6) Uani 0.5 1 d D U P B 2
H32A H 1.206958 0.440059 0.357030 0.201 Uiso 0.5 1 calc R U P B 2
H32B H 1.141761 0.353546 0.413317 0.201 Uiso 0.5 1 calc R U P B 2
C33G C 1.299(4) 0.353(4) 0.411(4) 0.164(6) Uani 0.5 1 d D U P B 2
H33C H 1.324973 0.304554 0.364425 0.197 Uiso 0.5 1 calc R U P B 2
H33D H 1.284683 0.320330 0.468440 0.197 Uiso 0.5 1 calc R U P B 2
C34G C 1.391(5) 0.420(4) 0.397(4) 0.162(6) Uani 0.5 1 d D U P B 2
H34C H 1.424784 0.434765 0.333245 0.194 Uiso 0.5 1 calc R U P B 2
H34D H 1.447568 0.387242 0.415435 0.194 Uiso 0.5 1 calc R U P B 2
C35G C 1.350(4) 0.512(5) 0.449(7) 0.159(5) Uani 0.5 1 d D U P B 2
H35A H 1.378147 0.510509 0.497727 0.190 Uiso 0.5 1 calc R U P B 2
H35B H 1.383170 0.564603 0.409581 0.190 Uiso 0.5 1 calc R U P B 2
C36G C 1.229(4) 0.537(4) 0.490(4) 0.163(6) Uani 0.5 1 d D U P B 2
H36C H 1.211674 0.558268 0.550767 0.196 Uiso 0.5 1 calc R U P B 2
H36D H 1.211669 0.590078 0.456105 0.196 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O41 2.359(6) . yes
Sm1 O33 2.363(6) 1_654 yes
Sm1 O34 2.371(7) 2_666 yes
Sm1 O42 2.454(6) 2_765 yes
Sm1 O1N 2.471(8) . yes
Sm1 O2N 2.563(7) . yes
Sm1 O41 2.585(6) 2_765 yes
Sm1 N11 2.606(8) . yes
Sm1 N12 2.649(8) . yes
Sm1 C41 2.907(9) 2_765 no
Sm1 N1N 2.943(9) . no
Sm1 Sm1 3.9123(9) 2_765 ?
O1N N1N 1.281(14) . ?
O2N N1N 1.253(13) . ?
N1N O3N 1.214(12) . ?
N11 C10 1.324(14) . ?
N11 C1B 1.361(13) . ?
C10 C11 1.400(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(17) . ?
C12 H12 0.9300 . ?
C13 C1B 1.392(14) . ?
C13 C14 1.467(15) . ?
C14 C15 1.306(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.436(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(16) . ?
C16 C1A 1.455(14) . ?
C17 C18 1.380(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(15) . ?
C18 H18 0.9300 . ?
C19 N12 1.311(13) . ?
C19 H19 0.9300 . ?
C1A N12 1.349(12) . ?
C1A C1B 1.467(15) . ?
Sm2 O32 2.338(7) 2_656 yes
Sm2 O44 2.338(6) . yes
Sm2 O43 2.367(6) 2_656 yes
Sm2 O31 2.429(7) . yes
Sm2 O5N 2.498(8) . yes
Sm2 O4N 2.574(7) . yes
Sm2 N22 2.594(8) . yes
Sm2 N21 2.646(8) . yes
Sm2 O32 2.762(6) . yes
Sm2 C31 2.961(10) . no
Sm2 N2N 2.963(9) . no
Sm2 Sm2 3.9722(9) 2_656 ?
O4N N2N 1.230(12) . ?
O5N N2N 1.270(13) . ?
N2N O6N 1.237(12) . ?
N21 C20 1.307(13) . ?
N21 C2B 1.343(12) . ?
C20 C21 1.401(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.341(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(15) . ?
C22 H22 0.9300 . ?
C23 C2B 1.419(14) . ?
C23 C24 1.472(16) . ?
C24 C25 1.311(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.446(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(16) . ?
C26 C2A 1.391(14) . ?
C27 C28 1.374(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(16) . ?
C28 H28 0.9300 . ?
C29 N22 1.318(13) . ?
C29 H29 0.9300 . ?
C2A N22 1.369(12) . ?
C2A C2B 1.469(14) . ?
O31 C31 1.250(12) . ?
C31 O32 1.283(11) . ?
C31 C32 1.521(13) . ?
C32 C37 1.524(14) . ?
C32 C33 1.531(14) . ?
C32 H32 0.9800 . ?
C33 C34 1.510(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.518(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C38 1.528(13) . ?
C35 C36 1.528(13) . ?
C35 H35 0.9800 . ?
C36 C37 1.525(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
O33 C38 1.266(11) . ?
C38 O34 1.270(11) . ?
O41 C41 1.301(11) . ?
C41 O42 1.249(11) . ?
C41 C42 1.501(12) . ?
C42 C47 1.513(14) . ?
C42 C43 1.540(13) . ?
C42 H42 0.9800 . ?
C43 C44 1.544(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.519(13) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C48 1.501(13) . ?
C45 C46 1.533(14) . ?
C45 H45 0.9800 . ?
C46 C47 1.512(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
O43 C48 1.284(11) . ?
C48 O44 1.262(11) . ?
O1G C11G 1.249(17) . ?
C11G N1G 1.304(19) . ?
C11G H11G 0.9300 . ?
N1G C12G 1.461(14) . ?
N1G C16G 1.464(14) . ?
C12G C13G 1.483(18) . ?
C12G H12A 0.9700 . ?
C12G H12B 0.9700 . ?
C13G C14G 1.511(16) . ?
C13G H13A 0.9700 . ?
C13G H13B 0.9700 . ?
C14G C15G 1.513(16) . ?
C14G H14A 0.9700 . ?
C14G H14B 0.9700 . ?
C15G C16G 1.481(18) . ?
C15G H15A 0.9700 . ?
C15G H15B 0.9700 . ?
C16G H16A 0.9700 . ?
C16G H16B 0.9700 . ?
O2G C21G 1.255(19) . ?
C21G N2G 1.31(2) . ?
C21G H21G 0.9300 . ?
N2G C22G 1.464(16) . ?
N2G C26G 1.465(15) . ?
C22G C23G 1.63(7) . ?
C22G H22A 0.9700 . ?
C22G H22B 0.9700 . ?
C23G C24G 1.516(17) . ?
C23G H23A 0.9700 . ?
C23G H23B 0.9700 . ?
C24G C25G 1.519(17) . ?
C24G H24A 0.9700 . ?
C24G H24B 0.9700 . ?
C25G C26G 1.484(19) . ?
C25G H25A 0.9700 . ?
C25G H25B 0.9700 . ?
C26G H26A 0.9700 . ?
C26G H26B 0.9700 . ?
O3G C31G 1.258(19) . ?
C31G N3G 1.31(2) . ?
C31G H31G 0.9300 . ?
N3G C36G 1.467(15) . ?
N3G C32G 1.470(15) . ?
C32G C33G 1.483(19) . ?
C32G H32A 0.9700 . ?
C32G H32B 0.9700 . ?
C33G C34G 1.513(17) . ?
C33G H33C 0.9700 . ?
C33G H33D 0.9700 . ?
C34G C35G 1.514(17) . ?
C34G H34C 0.9700 . ?
C34G H34D 0.9700 . ?
C35G C36G 1.486(19) . ?
C35G H35A 0.9700 . ?
C35G H35B 0.9700 . ?
C36G H36C 0.9700 . ?
C36G H36D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Sm1 O33 77.0(2) . 1_654 ?
O41 Sm1 O34 74.9(2) . 2_666 ?
O33 Sm1 O34 138.1(2) 1_654 2_666 ?
O41 Sm1 O42 126.8(2) . 2_765 ?
O33 Sm1 O42 89.8(2) 1_654 2_765 ?
O34 Sm1 O42 83.0(2) 2_666 2_765 ?
O41 Sm1 O1N 83.1(3) . . ?
O33 Sm1 O1N 81.9(3) 1_654 . ?
O34 Sm1 O1N 124.1(3) 2_666 . ?
O42 Sm1 O1N 146.4(3) 2_765 . ?
O41 Sm1 O2N 77.1(2) . . ?
O33 Sm1 O2N 127.8(3) 1_654 . ?
O34 Sm1 O2N 74.4(3) 2_666 . ?
O42 Sm1 O2N 141.3(3) 2_765 . ?
O1N Sm1 O2N 50.6(3) . . ?
O41 Sm1 O41 75.5(2) . 2_765 ?
O33 Sm1 O41 70.8(2) 1_654 2_765 ?
O34 Sm1 O41 72.5(2) 2_666 2_765 ?
O42 Sm1 O41 51.6(2) 2_765 2_765 ?
O1N Sm1 O41 148.3(3) . 2_765 ?
O2N Sm1 O41 141.3(2) . 2_765 ?
O41 Sm1 N11 142.9(2) . . ?
O33 Sm1 N11 137.9(3) 1_654 . ?
O34 Sm1 N11 79.7(3) 2_666 . ?
O42 Sm1 N11 75.2(3) 2_765 . ?
O1N Sm1 N11 89.4(3) . . ?
O2N Sm1 N11 70.3(3) . . ?
O41 Sm1 N11 121.6(2) 2_765 . ?
O41 Sm1 N12 143.8(2) . . ?
O33 Sm1 N12 75.4(2) 1_654 . ?
O34 Sm1 N12 140.6(2) 2_666 . ?
O42 Sm1 N12 76.0(2) 2_765 . ?
O1N Sm1 N12 70.4(3) . . ?
O2N Sm1 N12 102.4(3) . . ?
O41 Sm1 N12 115.9(2) 2_765 . ?
N11 Sm1 N12 62.9(3) . . ?
O41 Sm1 C41 101.6(2) . 2_765 ?
O33 Sm1 C41 81.4(3) 1_654 2_765 ?
O34 Sm1 C41 74.7(3) 2_666 2_765 ?
O42 Sm1 C41 25.2(2) 2_765 2_765 ?
O1N Sm1 C41 161.1(3) . 2_765 ?
O2N Sm1 C41 148.2(3) . 2_765 ?
O41 Sm1 C41 26.6(2) 2_765 2_765 ?
N11 Sm1 C41 97.1(3) . 2_765 ?
N12 Sm1 C41 96.8(2) . 2_765 ?
O41 Sm1 N1N 78.5(2) . . ?
O33 Sm1 N1N 105.1(3) 1_654 . ?
O34 Sm1 N1N 99.0(3) 2_666 . ?
O42 Sm1 N1N 153.6(3) 2_765 . ?
O1N Sm1 N1N 25.5(3) . . ?
O2N Sm1 N1N 25.1(3) . . ?
O41 Sm1 N1N 154.0(2) 2_765 . ?
N11 Sm1 N1N 79.3(3) . . ?
N12 Sm1 N1N 86.6(3) . . ?
C41 Sm1 N1N 173.2(3) 2_765 . ?
O41 Sm1 Sm1 39.78(14) . 2_765 ?
O33 Sm1 Sm1 69.32(17) 1_654 2_765 ?
O34 Sm1 Sm1 69.14(16) 2_666 2_765 ?
O42 Sm1 Sm1 87.16(16) 2_765 2_765 ?
O1N Sm1 Sm1 119.3(2) . 2_765 ?
O2N Sm1 Sm1 112.4(2) . 2_765 ?
O41 Sm1 Sm1 35.72(13) 2_765 2_765 ?
N11 Sm1 Sm1 145.9(2) . 2_765 ?
N12 Sm1 Sm1 140.79(17) . 2_765 ?
C41 Sm1 Sm1 61.99(17) 2_765 2_765 ?
N1N Sm1 Sm1 118.29(18) . 2_765 ?
N1N O1N Sm1 98.3(7) . . ?
N1N O2N Sm1 94.7(6) . . ?
O3N N1N O2N 122.9(12) . . ?
O3N N1N O1N 120.7(13) . . ?
O2N N1N O1N 116.3(8) . . ?
O3N N1N Sm1 176.7(11) . . ?
O2N N1N Sm1 60.2(5) . . ?
O1N N1N Sm1 56.2(5) . . ?
C10 N11 C1B 117.8(9) . . ?
C10 N11 Sm1 120.4(7) . . ?
C1B N11 Sm1 121.8(7) . . ?
N11 C10 C11 122.8(11) . . ?
N11 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 119.2(12) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.3(11) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C1B C13 C12 117.8(10) . . ?
C1B C13 C14 119.2(11) . . ?
C12 C13 C14 122.9(10) . . ?
C15 C14 C13 121.7(11) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 121.7(11) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 124.4(10) . . ?
C17 C16 C1A 115.5(10) . . ?
C15 C16 C1A 120.0(11) . . ?
C18 C17 C16 120.7(10) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 118.2(11) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
N12 C19 C18 124.6(11) . . ?
N12 C19 H19 117.7 . . ?
C18 C19 H19 117.7 . . ?
N12 C1A C16 123.5(10) . . ?
N12 C1A C1B 119.7(9) . . ?
C16 C1A C1B 116.7(9) . . ?
N11 C1B C13 123.0(10) . . ?
N11 C1B C1A 116.5(9) . . ?
C13 C1B C1A 120.5(10) . . ?
C19 N12 C1A 117.4(9) . . ?
C19 N12 Sm1 123.6(7) . . ?
C1A N12 Sm1 119.0(6) . . ?
O32 Sm2 O44 74.8(2) 2_656 . ?
O32 Sm2 O43 78.3(2) 2_656 2_656 ?
O44 Sm2 O43 135.9(2) . 2_656 ?
O32 Sm2 O31 127.8(2) 2_656 . ?
O44 Sm2 O31 82.2(2) . . ?
O43 Sm2 O31 87.7(3) 2_656 . ?
O32 Sm2 O5N 89.3(3) 2_656 . ?
O44 Sm2 O5N 125.8(3) . . ?
O43 Sm2 O5N 87.5(3) 2_656 . ?
O31 Sm2 O5N 140.5(3) . . ?
O32 Sm2 O4N 78.5(2) 2_656 . ?
O44 Sm2 O4N 76.5(3) . . ?
O43 Sm2 O4N 130.8(3) 2_656 . ?
O31 Sm2 O4N 139.8(3) . . ?
O5N Sm2 O4N 49.5(3) . . ?
O32 Sm2 N22 142.0(2) 2_656 . ?
O44 Sm2 N22 78.0(2) . . ?
O43 Sm2 N22 138.9(2) 2_656 . ?
O31 Sm2 N22 72.8(2) . . ?
O5N Sm2 N22 85.6(3) . . ?
O4N Sm2 N22 69.6(3) . . ?
O32 Sm2 N21 147.1(2) 2_656 . ?
O44 Sm2 N21 137.9(2) . . ?
O43 Sm2 N21 76.8(2) 2_656 . ?
O31 Sm2 N21 72.1(2) . . ?
O5N Sm2 N21 68.6(3) . . ?
O4N Sm2 N21 102.3(2) . . ?
N22 Sm2 N21 62.9(2) . . ?
O32 Sm2 O32 78.0(2) 2_656 . ?
O44 Sm2 O32 68.5(2) . . ?
O43 Sm2 O32 72.3(2) 2_656 . ?
O31 Sm2 O32 49.9(2) . . ?
O5N Sm2 O32 157.9(3) . . ?
O4N Sm2 O32 141.8(2) . . ?
N22 Sm2 O32 115.5(2) . . ?
N21 Sm2 O32 113.8(2) . . ?
O32 Sm2 C31 103.6(2) 2_656 . ?
O44 Sm2 C31 74.5(3) . . ?
O43 Sm2 C31 78.9(3) 2_656 . ?
O31 Sm2 C31 24.3(2) . . ?
O5N Sm2 C31 158.8(3) . . ?
O4N Sm2 C31 149.0(3) . . ?
N22 Sm2 C31 93.9(3) . . ?
N21 Sm2 C31 92.3(2) . . ?
O32 Sm2 C31 25.6(2) . . ?
O32 Sm2 N2N 83.9(2) 2_656 . ?
O44 Sm2 N2N 100.8(3) . . ?
O43 Sm2 N2N 110.3(3) 2_656 . ?
O31 Sm2 N2N 147.0(3) . . ?
O5N Sm2 N2N 25.1(3) . . ?
O4N Sm2 N2N 24.4(3) . . ?
N22 Sm2 N2N 75.7(3) . . ?
N21 Sm2 N2N 84.9(2) . . ?
O32 Sm2 N2N 160.9(2) . . ?
C31 Sm2 N2N 169.4(3) . . ?
O32 Sm2 Sm2 42.86(15) 2_656 2_656 ?
O44 Sm2 Sm2 65.81(16) . 2_656 ?
O43 Sm2 Sm2 70.64(16) 2_656 2_656 ?
O31 Sm2 Sm2 85.05(16) . 2_656 ?
O5N Sm2 Sm2 129.6(2) . 2_656 ?
O4N Sm2 Sm2 115.41(18) . 2_656 ?
N22 Sm2 Sm2 139.75(19) . 2_656 ?
N21 Sm2 Sm2 140.78(16) . 2_656 ?
O32 Sm2 Sm2 35.15(14) . 2_656 ?
C31 Sm2 Sm2 60.74(18) . 2_656 ?
N2N Sm2 Sm2 126.52(18) . 2_656 ?
N2N O4N Sm2 95.8(6) . . ?
N2N O5N Sm2 98.4(6) . . ?
O4N N2N O6N 123.2(11) . . ?
O4N N2N O5N 116.2(9) . . ?
O6N N2N O5N 120.5(11) . . ?
O4N N2N Sm2 59.8(5) . . ?
O6N N2N Sm2 176.0(8) . . ?
O5N N2N Sm2 56.5(5) . . ?
C20 N21 C2B 117.9(9) . . ?
C20 N21 Sm2 123.1(7) . . ?
C2B N21 Sm2 118.9(6) . . ?
N21 C20 C21 123.3(11) . . ?
N21 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C22 C21 C20 119.4(10) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 119.5(10) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C2B 117.6(10) . . ?
C22 C23 C24 123.6(10) . . ?
C2B C23 C24 118.8(10) . . ?
C25 C24 C23 121.5(11) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 121.8(11) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C27 C26 C2A 117.7(11) . . ?
C27 C26 C25 122.9(11) . . ?
C2A C26 C25 119.2(11) . . ?
C26 C27 C28 119.4(11) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 119.4(11) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N22 C29 C28 123.4(11) . . ?
N22 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
N22 C2A C26 123.4(10) . . ?
N22 C2A C2B 116.0(8) . . ?
C26 C2A C2B 120.5(9) . . ?
N21 C2B C23 122.2(10) . . ?
N21 C2B C2A 119.7(9) . . ?
C23 C2B C2A 118.0(9) . . ?
C29 N22 C2A 116.6(9) . . ?
C29 N22 Sm2 121.3(7) . . ?
C2A N22 Sm2 121.7(6) . . ?
C31 O31 Sm2 102.4(6) . . ?
O31 C31 O32 121.7(9) . . ?
O31 C31 C32 118.0(8) . . ?
O32 C31 C32 120.3(8) . . ?
O31 C31 Sm2 53.2(5) . . ?
O32 C31 Sm2 68.5(5) . . ?
C32 C31 Sm2 171.2(6) . . ?
C31 O32 Sm2 171.6(7) . 2_656 ?
C31 O32 Sm2 85.9(6) . . ?
Sm2 O32 Sm2 102.0(2) 2_656 . ?
C31 C32 C37 110.3(8) . . ?
C31 C32 C33 113.8(8) . . ?
C37 C32 C33 109.8(8) . . ?
C31 C32 H32 107.6 . . ?
C37 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C34 C33 C32 111.3(9) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 111.7(9) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C38 110.2(8) . . ?
C34 C35 C36 111.2(8) . . ?
C38 C35 C36 110.7(8) . . ?
C34 C35 H35 108.2 . . ?
C38 C35 H35 108.2 . . ?
C36 C35 H35 108.2 . . ?
C37 C36 C35 110.3(8) . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C32 C37 C36 110.8(8) . . ?
C32 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C38 O33 Sm1 137.6(6) . 1_456 ?
O33 C38 O34 124.5(8) . . ?
O33 C38 C35 118.5(8) . . ?
O34 C38 C35 117.0(8) . . ?
C38 O34 Sm1 135.8(6) . 2_666 ?
C41 O41 Sm1 161.4(6) . . ?
C41 O41 Sm1 90.6(5) . 2_765 ?
Sm1 O41 Sm1 104.5(2) . 2_765 ?
O42 C41 O41 118.9(8) . . ?
O42 C41 C42 122.0(8) . . ?
O41 C41 C42 119.0(8) . . ?
O42 C41 Sm1 56.6(4) . 2_765 ?
O41 C41 Sm1 62.8(4) . 2_765 ?
C42 C41 Sm1 174.9(7) . 2_765 ?
C41 O42 Sm1 98.2(5) . 2_765 ?
C41 C42 C47 111.6(8) . . ?
C41 C42 C43 109.9(8) . . ?
C47 C42 C43 111.3(8) . . ?
C41 C42 H42 108.0 . . ?
C47 C42 H42 108.0 . . ?
C43 C42 H42 108.0 . . ?
C42 C43 C44 110.7(8) . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C43 110.8(8) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C48 C45 C44 115.6(8) . . ?
C48 C45 C46 109.9(8) . . ?
C44 C45 C46 110.1(8) . . ?
C48 C45 H45 106.9 . . ?
C44 C45 H45 106.9 . . ?
C46 C45 H45 106.9 . . ?
C47 C46 C45 110.9(8) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C42 113.1(9) . . ?
C46 C47 H47A 109.0 . . ?
C42 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
C42 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C48 O43 Sm2 134.0(6) . 2_656 ?
O44 C48 O43 123.9(8) . . ?
O44 C48 C45 114.7(8) . . ?
O43 C48 C45 121.3(8) . . ?
C48 O44 Sm2 142.9(6) . . ?
O1G C11G N1G 122.9(14) . . ?
O1G C11G H11G 118.6 . . ?
N1G C11G H11G 118.6 . . ?
C11G N1G C12G 122.7(10) . . ?
C11G N1G C16G 121.2(10) . . ?
C12G N1G C16G 115.8(14) . . ?
N1G C12G C13G 108.0(15) . . ?
N1G C12G H12A 110.1 . . ?
C13G C12G H12A 110.1 . . ?
N1G C12G H12B 110.1 . . ?
C13G C12G H12B 110.1 . . ?
H12A C12G H12B 108.4 . . ?
C12G C13G C14G 114.9(17) . . ?
C12G C13G H13A 108.5 . . ?
C14G C13G H13A 108.5 . . ?
C12G C13G H13B 108.5 . . ?
C14G C13G H13B 108.5 . . ?
H13A C13G H13B 107.5 . . ?
C13G C14G C15G 108.5(16) . . ?
C13G C14G H14A 110.0 . . ?
C15G C14G H14A 110.0 . . ?
C13G C14G H14B 110.0 . . ?
C15G C14G H14B 110.0 . . ?
H14A C14G H14B 108.4 . . ?
C16G C15G C14G 113.6(16) . . ?
C16G C15G H15A 108.8 . . ?
C14G C15G H15A 108.8 . . ?
C16G C15G H15B 108.8 . . ?
C14G C15G H15B 108.8 . . ?
H15A C15G H15B 107.7 . . ?
N1G C16G C15G 109.6(15) . . ?
N1G C16G H16A 109.7 . . ?
C15G C16G H16A 109.7 . . ?
N1G C16G H16B 109.7 . . ?
C15G C16G H16B 109.7 . . ?
H16A C16G H16B 108.2 . . ?
O2G C21G N2G 120(2) . . ?
O2G C21G H21G 120.0 . . ?
N2G C21G H21G 120.0 . . ?
C21G N2G C22G 121.1(17) . . ?
C21G N2G C26G 122.1(18) . . ?
C22G N2G C26G 113(4) . . ?
N2G C22G C23G 98(4) . . ?
N2G C22G H22A 112.1 . . ?
C23G C22G H22A 112.1 . . ?
N2G C22G H22B 112.1 . . ?
C23G C22G H22B 112.1 . . ?
H22A C22G H22B 109.7 . . ?
C24G C23G C22G 105(5) . . ?
C24G C23G H23A 110.8 . . ?
C22G C23G H23A 110.8 . . ?
C24G C23G H23B 110.8 . . ?
C22G C23G H23B 110.8 . . ?
H23A C23G H23B 108.9 . . ?
C23G C24G C25G 105(5) . . ?
C23G C24G H24A 110.7 . . ?
C25G C24G H24A 110.7 . . ?
C23G C24G H24B 110.7 . . ?
C25G C24G H24B 110.7 . . ?
H24A C24G H24B 108.8 . . ?
C26G C25G C24G 104(5) . . ?
C26G C25G H25A 110.9 . . ?
C24G C25G H25A 110.9 . . ?
C26G C25G H25B 110.9 . . ?
C24G C25G H25B 110.9 . . ?
H25A C25G H25B 109.0 . . ?
N2G C26G C25G 111(4) . . ?
N2G C26G H26A 109.4 . . ?
C25G C26G H26A 109.4 . . ?
N2G C26G H26B 109.4 . . ?
C25G C26G H26B 109.4 . . ?
H26A C26G H26B 108.0 . . ?
O3G C31G N3G 119(2) . . ?
O3G C31G H31G 120.4 . . ?
N3G C31G H31G 120.4 . . ?
C31G N3G C36G 120.1(17) . . ?
C31G N3G C32G 118.8(16) . . ?
C36G N3G C32G 114(4) . . ?
N3G C32G C33G 102(5) . . ?
N3G C32G H32A 111.3 . . ?
C33G C32G H32A 111.3 . . ?
N3G C32G H32B 111.3 . . ?
C33G C32G H32B 111.3 . . ?
H32A C32G H32B 109.2 . . ?
C32G C33G C34G 115(5) . . ?
C32G C33G H33C 108.5 . . ?
C34G C33G H33C 108.5 . . ?
C32G C33G H33D 108.5 . . ?
C34G C33G H33D 108.5 . . ?
H33C C33G H33D 107.5 . . ?
C33G C34G C35G 112(5) . . ?
C33G C34G H34C 109.2 . . ?
C35G C34G H34C 109.2 . . ?
C33G C34G H34D 109.2 . . ?
C35G C34G H34D 109.2 . . ?
H34C C34G H34D 107.9 . . ?
C36G C35G C34G 119(5) . . ?
C36G C35G H35A 107.5 . . ?
C34G C35G H35A 107.5 . . ?
C36G C35G H35B 107.5 . . ?
C34G C35G H35B 107.5 . . ?
H35A C35G H35B 107.0 . . ?
N3G C36G C35G 116(5) . . ?
N3G C36G H36C 108.2 . . ?
C35G C36G H36C 108.2 . . ?
N3G C36G H36D 108.2 . . ?
C35G C36G H36D 108.2 . . ?
H36C C36G H36D 107.4 . . ?

_refine_diff_density_max         2.402
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.196



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N-formylpiperidine (NFP)'
_exptl_crystal_preparation       Luminescent
