# Electronic Supplementary Material (ESI) 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. 
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data_1-SmDME_SmTp2DME
_database_code_depnum_ccdc_archive 'CCDC 2347954'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
#tc8_6asmtp2_tol_150k
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H30 B2 N12 O2 Sm, C7 H8'
_chemical_formula_sum            'C29 H38 B2 N12 O2 Sm'
_chemical_formula_weight         758.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9317(5)
_cell_length_b                   18.7012(7)
_cell_length_c                   13.5115(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.9870(10)
_cell_angle_gamma                90
_cell_volume                     3443.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.9006.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       shard
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58561
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7587
_reflns_number_total             8530
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+1.6694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.29681(2) 0.36956(2) 0.80333(2) 0.01649(4) Uani 1 1 d . . . . .
O1 O 0.26835(11) 0.23166(7) 0.74425(11) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.40729(11) 0.26864(8) 0.91131(11) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.14252(11) 0.31843(9) 0.87363(13) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.08990(12) 0.36181(9) 0.92359(13) 0.0227(3) Uani 1 1 d . . . . .
N3 N 0.29919(12) 0.43000(9) 0.98465(13) 0.0251(3) Uani 1 1 d . . . . .
N4 N 0.21480(13) 0.45488(9) 1.00803(12) 0.0251(3) Uani 1 1 d . . . . .
N5 N 0.15172(12) 0.46682(9) 0.77084(13) 0.0252(3) Uani 1 1 d . . . . .
N6 N 0.09932(11) 0.48314(9) 0.84229(13) 0.0232(3) Uani 1 1 d . . . . .
N7 N 0.46756(12) 0.35851(9) 0.73709(13) 0.0236(3) Uani 1 1 d . . . . .
N8 N 0.48676(11) 0.40273(9) 0.66336(12) 0.0227(3) Uani 1 1 d . . . . .
N9 N 0.25889(12) 0.39626(9) 0.60409(12) 0.0255(3) Uani 1 1 d . . . . .
N10 N 0.31850(12) 0.43906(9) 0.56220(12) 0.0237(3) Uani 1 1 d . . . . .
N11 N 0.37654(12) 0.49857(9) 0.78844(12) 0.0223(3) Uani 1 1 d . . . . .
N12 N 0.40787(11) 0.51834(8) 0.70344(12) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.09848(14) 0.25482(11) 0.86904(16) 0.0265(4) Uani 1 1 d . . . . .
H1 H 0.118880 0.214542 0.838694 0.032 Uiso 1 1 calc R U . . .
C2 C 0.01813(15) 0.25635(12) 0.91542(17) 0.0309(5) Uani 1 1 d . . . . .
H2 H -0.024162 0.219024 0.922144 0.037 Uiso 1 1 calc R U . . .
C3 C 0.01551(14) 0.32523(12) 0.94886(16) 0.0294(4) Uani 1 1 d . . . . .
H3 H -0.030187 0.343682 0.983358 0.035 Uiso 1 1 calc R U . . .
C4 C 0.37200(17) 0.45701(12) 1.05529(17) 0.0337(5) Uani 1 1 d . . . . .
H4 H 0.438262 0.448373 1.058173 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3362(2) 0.49949(13) 1.12364(18) 0.0434(6) Uani 1 1 d . . . . .
H5 H 0.371818 0.524156 1.179020 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2367(2) 0.49682(12) 1.09108(17) 0.0386(5) Uani 1 1 d . . . . .
H6 H 0.191264 0.520164 1.121260 0.046 Uiso 1 1 calc R U . . .
C7 C 0.12979(15) 0.51764(11) 0.70077(17) 0.0300(4) Uani 1 1 d . . . . .
H7 H 0.155505 0.519977 0.642601 0.036 Uiso 1 1 calc R U . . .
C8 C 0.06367(16) 0.56672(11) 0.72546(17) 0.0327(5) Uani 1 1 d . . . . .
H8 H 0.037449 0.606853 0.688970 0.039 Uiso 1 1 calc R U . . .
C9 C 0.04586(15) 0.54272(11) 0.81552(17) 0.0313(5) Uani 1 1 d . . . . .
H9 H 0.003883 0.563951 0.852145 0.038 Uiso 1 1 calc R U . . .
C10 C 0.54482(14) 0.31484(11) 0.75983(16) 0.0261(4) Uani 1 1 d . . . . .
H10 H 0.551544 0.278824 0.808236 0.031 Uiso 1 1 calc R U . . .
C11 C 0.61401(14) 0.33006(11) 0.70191(17) 0.0301(5) Uani 1 1 d . . . . .
H11 H 0.673808 0.307452 0.703739 0.036 Uiso 1 1 calc R U . . .
C12 C 0.57411(14) 0.38585(11) 0.64166(16) 0.0272(4) Uani 1 1 d . . . . .
H12 H 0.602627 0.408418 0.593590 0.033 Uiso 1 1 calc R U . . .
C13 C 0.17574(16) 0.39123(12) 0.53514(17) 0.0322(5) Uani 1 1 d . . . . .
H13 H 0.121653 0.364574 0.543570 0.039 Uiso 1 1 calc R U . . .
C14 C 0.17968(18) 0.43052(12) 0.44947(18) 0.0385(5) Uani 1 1 d . . . . .
H14 H 0.130970 0.435737 0.391378 0.046 Uiso 1 1 calc R U . . .
C15 C 0.27135(18) 0.45992(12) 0.46954(16) 0.0341(5) Uani 1 1 d . . . . .
H15 H 0.297027 0.489544 0.426199 0.041 Uiso 1 1 calc R U . . .
C16 C 0.36546(14) 0.55917(10) 0.83674(16) 0.0255(4) Uani 1 1 d . . . . .
H16 H 0.344588 0.561521 0.897721 0.031 Uiso 1 1 calc R U . . .
C17 C 0.38899(16) 0.61830(11) 0.78454(17) 0.0298(5) Uani 1 1 d . . . . .
H17 H 0.387275 0.666209 0.802537 0.036 Uiso 1 1 calc R U . . .
C18 C 0.41530(15) 0.59014(11) 0.70057(16) 0.0290(4) Uani 1 1 d . . . . .
H18 H 0.435099 0.616286 0.649770 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2170(2) 0.20841(15) 0.6474(2) 0.0546(8) Uani 1 1 d . . . . .
H19A H 0.167400 0.242770 0.620088 0.082 Uiso 1 1 calc R U . . .
H19B H 0.186872 0.162962 0.653827 0.082 Uiso 1 1 calc R U . . .
H19C H 0.262237 0.203793 0.602960 0.082 Uiso 1 1 calc R U . . .
C20 C 0.33918(18) 0.18084(12) 0.79080(18) 0.0349(5) Uani 1 1 d . . . . .
H20A H 0.395835 0.182435 0.759534 0.042 Uiso 1 1 calc R U . . .
H20B H 0.311500 0.133094 0.782022 0.042 Uiso 1 1 calc R U . . .
C21 C 0.36950(17) 0.19780(11) 0.90099(17) 0.0332(5) Uani 1 1 d . . . . .
H21A H 0.313543 0.193905 0.933054 0.040 Uiso 1 1 calc R U . . .
H21B H 0.419326 0.164302 0.933523 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4672(2) 0.28253(16) 1.0084(2) 0.0553(8) Uani 1 1 d . . . . .
H22A H 0.489851 0.331111 1.011192 0.083 Uiso 1 1 calc R U . . .
H22B H 0.522486 0.250738 1.019965 0.083 Uiso 1 1 calc R U . . .
H22C H 0.429554 0.275104 1.059549 0.083 Uiso 1 1 calc R U . . .
B1 B 0.11126(16) 0.44182(13) 0.94277(18) 0.0258(5) Uani 1 1 d . . . . .
H1A H 0.059297 0.462244 0.982717 0.031 Uiso 1 1 calc R U . . .
B2 B 0.42003(17) 0.46554(12) 0.61980(17) 0.0246(4) Uani 1 1 d . . . . .
H2A H 0.453952 0.493120 0.567674 0.030 Uiso 1 1 calc R U . . .
C23 C 0.14591(17) 0.67797(14) 0.3930(2) 0.0403(5) Uani 1 1 d . . . . .
C24 C 0.19550(19) 0.66470(15) 0.4915(2) 0.0450(6) Uani 1 1 d . . . . .
H24 H 0.196175 0.618673 0.517732 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2437(2) 0.71888(17) 0.5509(2) 0.0526(7) Uani 1 1 d . . . . .
H25 H 0.276049 0.709232 0.616909 0.063 Uiso 1 1 calc R U . . .
C26 C 0.24420(19) 0.78735(16) 0.5131(2) 0.0549(8) Uani 1 1 d . . . . .
H26 H 0.277192 0.823772 0.553138 0.066 Uiso 1 1 calc R U . . .
C27 C 0.19578(18) 0.80119(14) 0.4161(2) 0.0467(6) Uani 1 1 d . . . . .
H27 H 0.195901 0.847185 0.389992 0.056 Uiso 1 1 calc R U . . .
C28 C 0.14692(18) 0.74720(14) 0.3573(2) 0.0409(6) Uani 1 1 d . . . . .
H28 H 0.113681 0.757513 0.291774 0.049 Uiso 1 1 calc R U . . .
C29 C 0.0930(3) 0.61959(18) 0.3264(3) 0.0740(11) Uani 1 1 d . . . . .
H29A H 0.037875 0.639547 0.280088 0.111 Uiso 1 1 calc R U . . .
H29B H 0.070564 0.584059 0.367565 0.111 Uiso 1 1 calc R U . . .
H29C H 0.137001 0.597947 0.289044 0.111 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.7044(14) . ?
Sm1 O2 2.6696(14) . ?
Sm1 N1 2.6990(15) . ?
Sm1 N3 2.6920(17) . ?
Sm1 N5 2.6868(16) . ?
Sm1 N7 2.7180(16) . ?
Sm1 N9 2.6805(16) . ?
Sm1 N11 2.6811(16) . ?
O1 C19 1.422(3) . ?
O1 C20 1.419(3) . ?
O2 C21 1.422(3) . ?
O2 C22 1.425(3) . ?
N1 N2 1.363(2) . ?
N1 C1 1.334(2) . ?
N2 C3 1.344(2) . ?
N2 B1 1.537(3) . ?
N3 N4 1.361(2) . ?
N3 C4 1.339(3) . ?
N4 C6 1.351(3) . ?
N4 B1 1.546(3) . ?
N5 N6 1.360(2) . ?
N5 C7 1.331(3) . ?
N6 C9 1.347(2) . ?
N6 B1 1.541(3) . ?
N7 N8 1.363(2) . ?
N7 C10 1.335(2) . ?
N8 C12 1.347(2) . ?
N8 B2 1.537(3) . ?
N9 N10 1.359(2) . ?
N9 C13 1.331(3) . ?
N10 C15 1.345(3) . ?
N10 B2 1.548(3) . ?
N11 N12 1.362(2) . ?
N11 C16 1.333(2) . ?
N12 C18 1.348(2) . ?
N12 B2 1.536(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.391(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(3) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.495(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
B1 H1A 1.0600 . ?
B2 H2A 1.0600 . ?
C23 C24 1.389(4) . ?
C23 C28 1.383(3) . ?
C23 C29 1.506(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(4) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O1 Sm1 N7 85.12(5) . . ?
O2 Sm1 O1 61.30(4) . . ?
O2 Sm1 N1 88.18(5) . . ?
O2 Sm1 N3 84.42(5) . . ?
O2 Sm1 N5 153.73(5) . . ?
O2 Sm1 N7 71.43(5) . . ?
O2 Sm1 N9 130.66(5) . . ?
O2 Sm1 N11 118.45(5) . . ?
N1 Sm1 O1 71.79(5) . . ?
N1 Sm1 N7 154.75(5) . . ?
N3 Sm1 O1 129.97(5) . . ?
N3 Sm1 N1 71.86(5) . . ?
N3 Sm1 N7 119.04(5) . . ?
N5 Sm1 O1 122.56(5) . . ?
N5 Sm1 N1 70.74(5) . . ?
N5 Sm1 N3 74.40(5) . . ?
N5 Sm1 N7 132.68(5) . . ?
N9 Sm1 O1 83.97(5) . . ?
N9 Sm1 N1 114.47(5) . . ?
N9 Sm1 N3 142.98(5) . . ?
N9 Sm1 N5 74.05(5) . . ?
N9 Sm1 N7 71.75(5) . . ?
N9 Sm1 N11 75.84(5) . . ?
N11 Sm1 O1 150.88(5) . . ?
N11 Sm1 N1 135.88(5) . . ?
N11 Sm1 N3 76.32(5) . . ?
N11 Sm1 N5 71.81(5) . . ?
N11 Sm1 N7 68.84(5) . . ?
C19 O1 Sm1 125.30(14) . . ?
C20 O1 Sm1 117.51(12) . . ?
C20 O1 C19 111.91(18) . . ?
C21 O2 Sm1 116.45(12) . . ?
C21 O2 C22 113.22(18) . . ?
C22 O2 Sm1 122.36(14) . . ?
N2 N1 Sm1 120.88(11) . . ?
C1 N1 Sm1 133.77(13) . . ?
C1 N1 N2 105.32(16) . . ?
N1 N2 B1 123.90(15) . . ?
C3 N2 N1 110.22(16) . . ?
C3 N2 B1 125.82(17) . . ?
N4 N3 Sm1 120.45(11) . . ?
C4 N3 Sm1 132.18(14) . . ?
C4 N3 N4 105.58(17) . . ?
N3 N4 B1 124.21(16) . . ?
C6 N4 N3 109.52(18) . . ?
C6 N4 B1 126.06(18) . . ?
N6 N5 Sm1 122.16(12) . . ?
C7 N5 Sm1 130.78(14) . . ?
C7 N5 N6 105.48(16) . . ?
N5 N6 B1 122.48(15) . . ?
C9 N6 N5 110.07(17) . . ?
C9 N6 B1 127.15(17) . . ?
N8 N7 Sm1 120.83(11) . . ?
C10 N7 Sm1 133.61(13) . . ?
C10 N7 N8 105.55(16) . . ?
N7 N8 B2 123.26(15) . . ?
C12 N8 N7 109.88(16) . . ?
C12 N8 B2 126.69(17) . . ?
N10 N9 Sm1 121.21(11) . . ?
C13 N9 Sm1 130.64(14) . . ?
C13 N9 N10 105.58(17) . . ?
N9 N10 B2 123.57(16) . . ?
C15 N10 N9 109.63(17) . . ?
C15 N10 B2 126.44(18) . . ?
N12 N11 Sm1 121.20(11) . . ?
C16 N11 Sm1 129.54(13) . . ?
C16 N11 N12 105.79(16) . . ?
N11 N12 B2 123.33(15) . . ?
C18 N12 N11 109.56(16) . . ?
C18 N12 B2 126.74(17) . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.46(19) . . ?
C2 C1 H1 124.3 . . ?
C1 C2 H2 127.8 . . ?
C3 C2 C1 104.30(18) . . ?
C3 C2 H2 127.8 . . ?
N2 C3 C2 108.69(18) . . ?
N2 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
N3 C4 H4 124.2 . . ?
N3 C4 C5 111.5(2) . . ?
C5 C4 H4 124.2 . . ?
C4 C5 H5 127.9 . . ?
C6 C5 C4 104.2(2) . . ?
C6 C5 H5 127.9 . . ?
N4 C6 C5 109.1(2) . . ?
N4 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
N5 C7 H7 124.3 . . ?
N5 C7 C8 111.5(2) . . ?
C8 C7 H7 124.3 . . ?
C7 C8 H8 127.8 . . ?
C9 C8 C7 104.40(18) . . ?
C9 C8 H8 127.8 . . ?
N6 C9 C8 108.56(19) . . ?
N6 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
N7 C10 H10 124.3 . . ?
N7 C10 C11 111.41(19) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.8 . . ?
C12 C11 C10 104.32(18) . . ?
C12 C11 H11 127.8 . . ?
N8 C12 C11 108.84(18) . . ?
N8 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
N9 C13 H13 124.2 . . ?
N9 C13 C14 111.6(2) . . ?
C14 C13 H13 124.2 . . ?
C13 C14 H14 127.9 . . ?
C15 C14 C13 104.25(19) . . ?
C15 C14 H14 127.9 . . ?
N10 C15 C14 108.9(2) . . ?
N10 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
N11 C16 H16 124.3 . . ?
N11 C16 C17 111.43(18) . . ?
C17 C16 H16 124.3 . . ?
C16 C17 H17 127.8 . . ?
C18 C17 C16 104.31(18) . . ?
C18 C17 H17 127.8 . . ?
N12 C18 C17 108.91(18) . . ?
N12 C18 H18 125.5 . . ?
C17 C18 H18 125.5 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 H20A 109.9 . . ?
O1 C20 H20B 109.9 . . ?
O1 C20 C21 109.02(17) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
O2 C21 C20 108.53(17) . . ?
O2 C21 H21A 110.0 . . ?
O2 C21 H21B 110.0 . . ?
C20 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 B1 N4 112.03(17) . . ?
N2 B1 N6 110.97(17) . . ?
N2 B1 H1A 107.9 . . ?
N4 B1 H1A 107.9 . . ?
N6 B1 N4 109.92(17) . . ?
N6 B1 H1A 107.9 . . ?
N8 B2 N10 111.40(16) . . ?
N8 B2 H2A 108.0 . . ?
N10 B2 H2A 108.0 . . ?
N12 B2 N8 111.09(16) . . ?
N12 B2 N10 110.29(16) . . ?
N12 B2 H2A 108.0 . . ?
C24 C23 C29 121.8(3) . . ?
C28 C23 C24 117.5(2) . . ?
C28 C23 C29 120.6(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.1 . . ?
C27 C28 C23 121.7(2) . . ?
C27 C28 H28 119.1 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C20 C21 40.2(2) . . . . ?
Sm1 O2 C21 C20 49.8(2) . . . . ?
Sm1 N1 N2 C3 178.36(13) . . . . ?
Sm1 N1 N2 B1 1.0(2) . . . . ?
Sm1 N1 C1 C2 -178.05(14) . . . . ?
Sm1 N3 N4 C6 -165.95(14) . . . . ?
Sm1 N3 N4 B1 9.1(2) . . . . ?
Sm1 N3 C4 C5 163.77(16) . . . . ?
Sm1 N5 N6 C9 167.50(13) . . . . ?
Sm1 N5 N6 B1 -6.6(2) . . . . ?
Sm1 N5 C7 C8 -165.65(14) . . . . ?
Sm1 N7 N8 C12 -178.41(12) . . . . ?
Sm1 N7 N8 B2 5.9(2) . . . . ?
Sm1 N7 C10 C11 178.39(14) . . . . ?
Sm1 N9 N10 C15 -163.14(13) . . . . ?
Sm1 N9 N10 B2 10.4(2) . . . . ?
Sm1 N9 C13 C14 160.89(16) . . . . ?
Sm1 N11 N12 C18 160.69(13) . . . . ?
Sm1 N11 N12 B2 -12.7(2) . . . . ?
Sm1 N11 C16 C17 -158.60(14) . . . . ?
O1 C20 C21 O2 -58.0(2) . . . . ?
N1 N2 C3 C2 0.0(2) . . . . ?
N1 N2 B1 N4 -61.5(2) . . . . ?
N1 N2 B1 N6 61.8(2) . . . . ?
N1 C1 C2 C3 0.1(2) . . . . ?
N2 N1 C1 C2 -0.1(2) . . . . ?
N3 N4 C6 C5 -0.4(3) . . . . ?
N3 N4 B1 N2 55.3(3) . . . . ?
N3 N4 B1 N6 -68.6(2) . . . . ?
N3 C4 C5 C6 0.2(3) . . . . ?
N4 N3 C4 C5 -0.5(3) . . . . ?
N5 N6 C9 C8 -0.6(2) . . . . ?
N5 N6 B1 N2 -58.1(2) . . . . ?
N5 N6 B1 N4 66.4(2) . . . . ?
N5 C7 C8 C9 -0.2(3) . . . . ?
N6 N5 C7 C8 -0.1(2) . . . . ?
N7 N8 C12 C11 -0.4(2) . . . . ?
N7 N8 B2 N10 -65.4(2) . . . . ?
N7 N8 B2 N12 58.0(2) . . . . ?
N7 C10 C11 C12 -0.2(2) . . . . ?
N8 N7 C10 C11 0.0(2) . . . . ?
N9 N10 C15 C14 -0.2(3) . . . . ?
N9 N10 B2 N8 55.6(2) . . . . ?
N9 N10 B2 N12 -68.2(2) . . . . ?
N9 C13 C14 C15 0.5(3) . . . . ?
N10 N9 C13 C14 -0.6(2) . . . . ?
N11 N12 C18 C17 0.2(2) . . . . ?
N11 N12 B2 N8 -54.4(2) . . . . ?
N11 N12 B2 N10 69.6(2) . . . . ?
N11 C16 C17 C18 0.1(2) . . . . ?
N12 N11 C16 C17 0.1(2) . . . . ?
C1 N1 N2 C3 0.0(2) . . . . ?
C1 N1 N2 B1 -177.28(18) . . . . ?
C1 C2 C3 N2 0.0(2) . . . . ?
C3 N2 B1 N4 121.6(2) . . . . ?
C3 N2 B1 N6 -115.2(2) . . . . ?
C4 N3 N4 C6 0.6(2) . . . . ?
C4 N3 N4 B1 175.57(19) . . . . ?
C4 C5 C6 N4 0.1(3) . . . . ?
C6 N4 B1 N2 -130.5(2) . . . . ?
C6 N4 B1 N6 105.6(2) . . . . ?
C7 N5 N6 C9 0.4(2) . . . . ?
C7 N5 N6 B1 -173.71(18) . . . . ?
C7 C8 C9 N6 0.5(2) . . . . ?
C9 N6 B1 N2 128.8(2) . . . . ?
C9 N6 B1 N4 -106.7(2) . . . . ?
C10 N7 N8 C12 0.2(2) . . . . ?
C10 N7 N8 B2 -175.43(18) . . . . ?
C10 C11 C12 N8 0.4(2) . . . . ?
C12 N8 B2 N10 119.7(2) . . . . ?
C12 N8 B2 N12 -116.9(2) . . . . ?
C13 N9 N10 C15 0.5(2) . . . . ?
C13 N9 N10 B2 174.03(18) . . . . ?
C13 C14 C15 N10 -0.1(3) . . . . ?
C15 N10 B2 N8 -132.0(2) . . . . ?
C15 N10 B2 N12 104.2(2) . . . . ?
C16 N11 N12 C18 -0.2(2) . . . . ?
C16 N11 N12 B2 -173.59(17) . . . . ?
C16 C17 C18 N12 -0.2(2) . . . . ?
C18 N12 B2 N8 133.33(19) . . . . ?
C18 N12 B2 N10 -102.6(2) . . . . ?
C19 O1 C20 C21 -164.1(2) . . . . ?
C22 O2 C21 C20 -160.4(2) . . . . ?
B1 N2 C3 C2 177.25(19) . . . . ?
B1 N4 C6 C5 -175.3(2) . . . . ?
B1 N6 C9 C8 173.23(19) . . . . ?
B2 N8 C12 C11 175.09(18) . . . . ?
B2 N10 C15 C14 -173.53(19) . . . . ?
B2 N12 C18 C17 173.35(18) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C23 C28 C27 0.6(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C23 -0.7(4) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?
C29 C23 C24 C25 179.7(3) . . . . ?
C29 C23 C28 C27 -179.1(3) . . . . ?

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

data_2_Sm_SmTp2_2_u_C2O4
_database_code_depnum_ccdc_archive 'CCDC 2347956'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2024-06-14 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
#2023ncs0263_1a
#CCDC2347956
#revised June2024 using solvent mask
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 B4 N24 O4 Sm2'
_chemical_formula_sum            'C38 H40 B4 N24 O4 Sm2'
_chemical_formula_weight         1240.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H40B4N24O4Sm2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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'
B B 0.0004 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.5577 3.2693 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.9732(6)
_cell_length_b                   28.6287(8)
_cell_length_c                   21.4608(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12885.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17316
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.0050
_cell_measurement_theta_min      1.4840
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_description       block
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4896
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54122
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.476
_diffrn_reflns_theta_min         1.486
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 180.00   0.20    0.20   0.00   0.00   0.00    --   900
  2  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00   0.00  850
  3  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 120.00  850
  4  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 240.00  850
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0323682500
_diffrn_orient_matrix_UB_12      -0.0039042000
_diffrn_orient_matrix_UB_13      -0.0018900500
_diffrn_orient_matrix_UB_21      0.0039588500
_diffrn_orient_matrix_UB_22      -0.0100231000
_diffrn_orient_matrix_UB_23      -0.0289426500
_diffrn_orient_matrix_UB_31      0.0040154500
_diffrn_orient_matrix_UB_32      -0.0215103000
_diffrn_orient_matrix_UB_33      0.0137762500
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7474
_reflns_number_total             9847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.28(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         9847
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1487
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.72(3)
 0.28(3)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C5(H5), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N11 N 0.5533(3) 0.5345(2) 0.3359(4) 0.0616(16) Uani 1 1 d . . . . .
B1 B 0.3591(5) 0.4473(4) 0.7976(5) 0.060(2) Uani 1 1 d . . . . .
H1 H 0.318739 0.431431 0.818433 0.072 Uiso 1 1 calc R U . . .
B2 B 0.6600(5) 0.4975(3) 0.3637(5) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.706230 0.495918 0.343821 0.061 Uiso 1 1 calc R U . . .
C1 C 0.3458(4) 0.5075(3) 0.6504(4) 0.0539(18) Uani 1 1 d . . . . .
H1A H 0.361884 0.525063 0.616294 0.065 Uiso 1 1 calc R U . . .
N3 N 0.4326(4) 0.5138(3) 0.8230(3) 0.0616(16) Uani 1 1 d . . . . .
C2 C 0.2835(4) 0.4938(3) 0.6556(4) 0.062(2) Uani 1 1 d . . . . .
H2A H 0.249698 0.499485 0.627157 0.075 Uiso 1 1 calc R U . . .
C3 C 0.2809(4) 0.4707(3) 0.7100(4) 0.0585(18) Uani 1 1 d . . . . .
H3 H 0.243705 0.456770 0.727118 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4422(5) 0.5431(4) 0.8743(4) 0.074(2) Uani 1 1 d . . . . .
H4 H 0.473342 0.567132 0.876486 0.089 Uiso 1 1 calc R U . . .
N7 N 0.6103(3) 0.5318(2) 0.4622(3) 0.0509(14) Uani 1 1 d . . . . .
C6 C 0.3666(5) 0.4951(3) 0.8999(4) 0.063(2) Uani 1 1 d . . . . .
H6 H 0.335125 0.478782 0.923115 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4986(3) 0.3797(3) 0.7539(5) 0.058(2) Uani 1 1 d . . . . .
H7 H 0.539915 0.376451 0.736395 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4620(4) 0.3430(3) 0.7776(4) 0.0619(19) Uani 1 1 d . . . . .
H8 H 0.474128 0.311072 0.780478 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4063(5) 0.3617(3) 0.7953(5) 0.072(2) Uani 1 1 d . . . . .
H9 H 0.370336 0.345599 0.811462 0.087 Uiso 1 1 calc R U . . .
C10 C 0.6300(4) 0.5579(3) 0.5076(4) 0.0622(19) Uani 1 1 d . . . . .
H10 H 0.603014 0.569882 0.539361 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4013(6) 0.5326(4) 0.9195(4) 0.082(3) Uani 1 1 d . . . . .
H5 H 0.397078 0.548277 0.958332 0.098 Uiso 1 1 calc R U . . .
C11 C 0.6946(5) 0.5663(3) 0.5045(4) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.720123 0.583734 0.532738 0.086 Uiso 1 1 calc R U . . .
N1 N 0.3818(3) 0.4933(2) 0.6986(4) 0.0513(14) Uani 1 1 d . . . . .
N5 N 0.4676(3) 0.41947(19) 0.7594(3) 0.0492(13) Uani 1 1 d . . . . .
C13 C 0.5739(4) 0.3931(2) 0.4107(3) 0.0518(16) Uani 1 1 d . . . . .
H13 H 0.538923 0.377223 0.429147 0.062 Uiso 1 1 calc R U . . .
N9 N 0.5773(3) 0.4398(2) 0.4002(3) 0.0511(14) Uani 1 1 d . . . . .
C14 C 0.6291(4) 0.3724(3) 0.3904(4) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.639097 0.340040 0.391412 0.075 Uiso 1 1 calc R U . . .
O1 O 0.4875(3) 0.54617(19) 0.6327(3) 0.0498(12) Uani 1 1 d . . . . .
C15 C 0.6663(4) 0.4073(3) 0.3685(3) 0.0532(16) Uani 1 1 d . . . . .
H15 H 0.707634 0.403482 0.351251 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5286(5) 0.5574(4) 0.2897(4) 0.072(2) Uani 1 1 d . . . . .
H16 H 0.485818 0.568324 0.289118 0.086 Uiso 1 1 calc R U . . .
C17 C 0.5696(6) 0.5640(4) 0.2428(5) 0.096(4) Uani 1 1 d . . . . .
H17 H 0.563101 0.580793 0.205203 0.116 Uiso 1 1 calc R U . . .
C18 C 0.6259(5) 0.5397(4) 0.2628(4) 0.077(3) Uani 1 1 d . . . . .
H18 H 0.663922 0.535680 0.239404 0.093 Uiso 1 1 calc R U . . .
C22 C 0.4935(3) 0.5263(2) 0.5809(6) 0.0477(14) Uani 1 1 d . . . . .
Sm1 Sm 0.500000 0.500000 0.72655(2) 0.04429(17) Uani 1 2 d S T P . .
C12 C 0.7134(4) 0.5438(3) 0.4520(4) 0.0534(16) Uani 1 1 d . . . . .
H12 H 0.755866 0.542572 0.436647 0.064 Uiso 1 1 calc R U . . .
N2 N 0.3398(3) 0.4701(2) 0.7366(3) 0.0508(14) Uani 1 1 d . . . . .
N4 N 0.3854(3) 0.4854(3) 0.8413(3) 0.0565(15) Uani 1 1 d . . . . .
N6 N 0.4118(3) 0.40925(19) 0.7852(3) 0.0514(13) Uani 1 1 d . . . . .
N8 N 0.6634(3) 0.5239(2) 0.4254(3) 0.0531(14) Uani 1 1 d . . . . .
N10 N 0.6358(3) 0.4477(2) 0.3751(3) 0.0479(14) Uani 1 1 d . . . . .
N12 N 0.6153(3) 0.5242(2) 0.3193(3) 0.0555(15) Uani 1 1 d . . . . .
O2 O 0.4834(3) 0.54471(19) 0.5292(3) 0.0518(12) Uani 1 1 d . . . . .
Sm2 Sm 0.500000 0.500000 0.43463(2) 0.04434(17) Uani 1 2 d S T P . .


_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
N11 C16 1.297(11) . ?
N11 N12 1.379(9) . ?
N11 Sm2 2.592(7) . ?
B1 H1 1.0600 . ?
B1 N2 1.518(12) . ?
B1 N4 1.540(14) . ?
B1 N6 1.575(11) . ?
B2 H2 1.0600 . ?
B2 N8 1.526(12) . ?
B2 N10 1.531(10) . ?
B2 N12 1.542(11) . ?
C1 H1A 0.9500 . ?
C1 C2 1.367(13) . ?
C1 N1 1.344(11) . ?
N3 C4 1.398(11) . ?
N3 Sm1 2.538(7) . ?
N3 N4 1.339(10) . ?
C2 H2A 0.9500 . ?
C2 C3 1.343(11) . ?
C3 H3 0.9500 . ?
C3 N2 1.361(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.329(14) . ?
N7 C10 1.297(10) . ?
N7 N8 1.385(8) . ?
N7 Sm2 2.555(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.365(14) . ?
C6 N4 1.346(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(12) . ?
C7 N5 1.315(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.340(12) . ?
C9 H9 0.9500 . ?
C9 N6 1.383(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(13) . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.357(11) . ?
N1 Sm1 2.558(7) . ?
N1 N2 1.371(9) . ?
N5 Sm1 2.504(6) . ?
N5 N6 1.328(8) . ?
C13 H13 0.9500 . ?
C13 N9 1.358(9) . ?
C13 C14 1.370(10) . ?
N9 N10 1.360(8) . ?
N9 Sm2 2.480(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.351(11) . ?
O1 C22 1.254(12) . ?
O1 Sm1 2.423(6) . ?
C15 H15 0.9500 . ?
C15 N10 1.331(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.336(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.435(14) . ?
C18 H18 0.9500 . ?
C18 N12 1.310(10) . ?
C22 C22 1.529(13) 2_665 ?
C22 O2 1.248(13) . ?
C12 H12 0.9500 . ?
C12 N8 1.322(10) . ?
O2 Sm2 2.425(5) . ?

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
C16 N11 N12 106.7(7) . . ?
C16 N11 Sm2 130.2(6) . . ?
N12 N11 Sm2 122.4(5) . . ?
N2 B1 H1 109.5 . . ?
N2 B1 N4 108.4(7) . . ?
N2 B1 N6 109.8(7) . . ?
N4 B1 H1 109.5 . . ?
N4 B1 N6 110.0(7) . . ?
N6 B1 H1 109.5 . . ?
N8 B2 H2 109.1 . . ?
N8 B2 N10 109.8(7) . . ?
N8 B2 N12 108.5(6) . . ?
N10 B2 H2 109.1 . . ?
N10 B2 N12 111.0(7) . . ?
N12 B2 H2 109.1 . . ?
C2 C1 H1A 123.6 . . ?
N1 C1 H1A 123.6 . . ?
N1 C1 C2 112.7(8) . . ?
C4 N3 Sm1 131.0(6) . . ?
N4 N3 C4 103.9(7) . . ?
N4 N3 Sm1 123.8(5) . . ?
C1 C2 H2A 127.7 . . ?
C3 C2 C1 104.6(8) . . ?
C3 C2 H2A 127.7 . . ?
C2 C3 H3 125.3 . . ?
C2 C3 N2 109.5(7) . . ?
N2 C3 H3 125.3 . . ?
N3 C4 H4 124.9 . . ?
C5 C4 N3 110.3(9) . . ?
C5 C4 H4 124.9 . . ?
C10 N7 N8 105.4(6) . . ?
C10 N7 Sm2 131.9(6) . . ?
N8 N7 Sm2 122.6(4) . . ?
C5 C6 H6 126.5 . . ?
N4 C6 H6 126.5 . . ?
N4 C6 C5 107.1(8) . . ?
C8 C7 H7 124.8 . . ?
N5 C7 H7 124.8 . . ?
N5 C7 C8 110.4(7) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 C7 106.2(7) . . ?
C9 C8 H8 126.9 . . ?
C8 C9 H9 127.0 . . ?
C8 C9 N6 106.1(7) . . ?
N6 C9 H9 127.0 . . ?
N7 C10 H10 123.9 . . ?
N7 C10 C11 112.2(8) . . ?
C11 C10 H10 123.9 . . ?
C4 C5 C6 107.2(9) . . ?
C4 C5 H5 126.4 . . ?
C6 C5 H5 126.4 . . ?
C10 C11 H11 128.0 . . ?
C12 C11 C10 104.1(7) . . ?
C12 C11 H11 128.0 . . ?
C1 N1 Sm1 134.6(6) . . ?
C1 N1 N2 104.1(6) . . ?
N2 N1 Sm1 121.3(5) . . ?
C7 N5 Sm1 129.6(5) . . ?
C7 N5 N6 106.3(6) . . ?
N6 N5 Sm1 124.0(4) . . ?
N9 C13 H13 125.4 . . ?
N9 C13 C14 109.2(7) . . ?
C14 C13 H13 125.4 . . ?
C13 N9 N10 106.1(6) . . ?
C13 N9 Sm2 127.0(5) . . ?
N10 N9 Sm2 126.3(4) . . ?
C13 C14 H14 126.9 . . ?
C15 C14 C13 106.2(7) . . ?
C15 C14 H14 126.9 . . ?
C22 O1 Sm1 118.5(5) . . ?
C14 C15 H15 125.4 . . ?
N10 C15 C14 109.3(7) . . ?
N10 C15 H15 125.4 . . ?
N11 C16 H16 123.6 . . ?
N11 C16 C17 112.9(8) . . ?
C17 C16 H16 123.6 . . ?
C16 C17 H17 128.2 . . ?
C16 C17 C18 103.7(8) . . ?
C18 C17 H17 128.2 . . ?
C17 C18 H18 126.2 . . ?
N12 C18 C17 107.5(8) . . ?
N12 C18 H18 126.2 . . ?
O1 C22 C22 117.7(5) . 2_665 ?
O2 C22 O1 125.4(6) . . ?
O2 C22 C22 116.5(4) . 2_665 ?
N3 Sm1 N3 70.6(4) . 2_665 ?
N3 Sm1 N1 136.0(2) . 2_665 ?
N3 Sm1 N1 70.3(2) 2_665 2_665 ?
N3 Sm1 N1 70.3(2) . . ?
N3 Sm1 N1 136.0(2) 2_665 . ?
N1 Sm1 N1 152.9(3) . 2_665 ?
N5 Sm1 N3 77.2(2) 2_665 . ?
N5 Sm1 N3 76.3(2) 2_665 2_665 ?
N5 Sm1 N3 76.3(2) . . ?
N5 Sm1 N3 77.2(2) . 2_665 ?
N5 Sm1 N1 113.44(19) . 2_665 ?
N5 Sm1 N1 74.6(2) . . ?
N5 Sm1 N1 74.6(2) 2_665 2_665 ?
N5 Sm1 N1 113.44(19) 2_665 . ?
N5 Sm1 N5 147.3(3) 2_665 . ?
O1 Sm1 N3 145.4(2) 2_665 . ?
O1 Sm1 N3 145.4(2) . 2_665 ?
O1 Sm1 N3 122.2(2) 2_665 2_665 ?
O1 Sm1 N3 122.2(2) . . ?
O1 Sm1 N1 82.5(2) . 2_665 ?
O1 Sm1 N1 75.0(2) . . ?
O1 Sm1 N1 75.0(2) 2_665 2_665 ?
O1 Sm1 N1 82.5(2) 2_665 . ?
O1 Sm1 N5 76.18(19) 2_665 . ?
O1 Sm1 N5 135.0(2) . . ?
O1 Sm1 N5 76.18(19) . 2_665 ?
O1 Sm1 N5 135.0(2) 2_665 2_665 ?
O1 Sm1 O1 67.6(3) . 2_665 ?
C11 C12 H12 125.3 . . ?
N8 C12 C11 109.4(7) . . ?
N8 C12 H12 125.3 . . ?
C3 N2 B1 127.6(7) . . ?
C3 N2 N1 109.1(6) . . ?
N1 N2 B1 123.3(7) . . ?
N3 N4 B1 121.1(6) . . ?
N3 N4 C6 111.4(7) . . ?
C6 N4 B1 127.4(7) . . ?
C9 N6 B1 126.6(7) . . ?
N5 N6 B1 122.5(6) . . ?
N5 N6 C9 110.8(6) . . ?
N7 N8 B2 122.5(7) . . ?
C12 N8 B2 128.7(7) . . ?
C12 N8 N7 108.8(6) . . ?
N9 N10 B2 121.2(6) . . ?
C15 N10 B2 129.4(6) . . ?
C15 N10 N9 109.2(6) . . ?
N11 N12 B2 121.3(6) . . ?
C18 N12 N11 109.1(7) . . ?
C18 N12 B2 129.6(7) . . ?
C22 O2 Sm2 119.8(5) . . ?
N11 Sm2 N11 70.3(3) 2_665 . ?
N7 Sm2 N11 70.3(2) . . ?
N7 Sm2 N11 135.7(2) . 2_665 ?
N7 Sm2 N11 70.3(2) 2_665 2_665 ?
N7 Sm2 N11 135.7(2) 2_665 . ?
N7 Sm2 N7 153.2(3) . 2_665 ?
N9 Sm2 N11 74.9(2) . . ?
N9 Sm2 N11 74.9(2) 2_665 2_665 ?
N9 Sm2 N11 76.9(2) . 2_665 ?
N9 Sm2 N11 76.9(2) 2_665 . ?
N9 Sm2 N7 114.4(2) . 2_665 ?
N9 Sm2 N7 74.0(2) 2_665 2_665 ?
N9 Sm2 N7 114.4(2) 2_665 . ?
N9 Sm2 N7 74.0(2) . . ?
N9 Sm2 N9 145.3(3) . 2_665 ?
O2 Sm2 N11 145.4(2) . 2_665 ?
O2 Sm2 N11 145.4(2) 2_665 . ?
O2 Sm2 N11 123.0(2) 2_665 2_665 ?
O2 Sm2 N11 123.0(2) . . ?
O2 Sm2 N7 75.4(2) 2_665 2_665 ?
O2 Sm2 N7 82.2(2) . 2_665 ?
O2 Sm2 N7 82.2(2) 2_665 . ?
O2 Sm2 N7 75.4(2) . . ?
O2 Sm2 N9 135.3(2) . . ?
O2 Sm2 N9 77.8(2) . 2_665 ?
O2 Sm2 N9 77.8(2) 2_665 . ?
O2 Sm2 N9 135.3(2) 2_665 2_665 ?
O2 Sm2 O2 66.4(3) 2_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 C16 C17 C18 3.0(14) . . . . ?
C1 C2 C3 N2 -0.2(10) . . . . ?
C1 N1 N2 B1 179.5(7) . . . . ?
C1 N1 N2 C3 0.7(8) . . . . ?
N3 C4 C5 C6 2.7(13) . . . . ?
C2 C1 N1 Sm1 177.8(6) . . . . ?
C2 C1 N1 N2 -0.9(9) . . . . ?
C2 C3 N2 B1 -179.0(8) . . . . ?
C2 C3 N2 N1 -0.3(9) . . . . ?
C4 N3 N4 B1 179.3(8) . . . . ?
C4 N3 N4 C6 -0.9(10) . . . . ?
N7 C10 C11 C12 1.4(11) . . . . ?
C7 C8 C9 N6 -3.2(10) . . . . ?
C7 N5 N6 B1 -177.7(8) . . . . ?
C7 N5 N6 C9 -1.4(9) . . . . ?
C8 C7 N5 Sm1 -178.8(5) . . . . ?
C8 C7 N5 N6 -0.7(10) . . . . ?
C8 C9 N6 B1 179.1(8) . . . . ?
C8 C9 N6 N5 3.0(10) . . . . ?
C10 N7 N8 B2 -175.3(7) . . . . ?
C10 N7 N8 C12 3.0(8) . . . . ?
C10 C11 C12 N8 0.6(10) . . . . ?
C5 C6 N4 B1 -177.7(9) . . . . ?
C5 C6 N4 N3 2.6(10) . . . . ?
C11 C12 N8 B2 176.0(7) . . . . ?
C11 C12 N8 N7 -2.3(9) . . . . ?
N1 C1 C2 C3 0.7(10) . . . . ?
N5 C7 C8 C9 2.5(11) . . . . ?
C13 N9 N10 B2 -173.0(7) . . . . ?
C13 N9 N10 C15 2.0(8) . . . . ?
C13 C14 C15 N10 0.2(9) . . . . ?
N9 C13 C14 C15 1.1(9) . . . . ?
C14 C13 N9 N10 -1.9(8) . . . . ?
C14 C13 N9 Sm2 -173.2(5) . . . . ?
C14 C15 N10 B2 173.1(8) . . . . ?
C14 C15 N10 N9 -1.4(8) . . . . ?
O1 C22 O2 Sm2 178.8(5) . . . . ?
C16 N11 N12 B2 179.2(8) . . . . ?
C16 N11 N12 C18 -2.0(10) . . . . ?
C16 C17 C18 N12 -4.1(14) . . . . ?
C17 C18 N12 N11 3.8(12) . . . . ?
C17 C18 N12 B2 -177.6(9) . . . . ?
C22 C22 O2 Sm2 -8.7(10) 2_665 . . . ?
Sm1 N3 C4 C5 -167.8(7) . . . . ?
Sm1 N3 N4 B1 -12.7(10) . . . . ?
Sm1 N3 N4 C6 167.0(5) . . . . ?
Sm1 N1 N2 B1 0.6(9) . . . . ?
Sm1 N1 N2 C3 -178.2(5) . . . . ?
Sm1 N5 N6 B1 0.5(10) . . . . ?
Sm1 N5 N6 C9 176.9(5) . . . . ?
Sm1 O1 C22 C22 1.6(9) . . . 2_665 ?
Sm1 O1 C22 O2 174.0(6) . . . . ?
N2 B1 N4 N3 -53.9(10) . . . . ?
N2 B1 N4 C6 126.4(8) . . . . ?
N2 B1 N6 C9 -116.2(9) . . . . ?
N2 B1 N6 N5 59.6(10) . . . . ?
N4 B1 N2 C3 -120.4(8) . . . . ?
N4 B1 N2 N1 61.0(9) . . . . ?
N4 B1 N6 C9 124.6(9) . . . . ?
N4 B1 N6 N5 -59.6(9) . . . . ?
N4 N3 C4 C5 -1.1(12) . . . . ?
N4 C6 C5 C4 -3.2(12) . . . . ?
N6 B1 N2 C3 119.4(8) . . . . ?
N6 B1 N2 N1 -59.1(10) . . . . ?
N6 B1 N4 N3 66.2(9) . . . . ?
N6 B1 N4 C6 -113.5(9) . . . . ?
N8 B2 N10 N9 60.7(9) . . . . ?
N8 B2 N10 C15 -113.2(8) . . . . ?
N8 B2 N12 N11 -56.2(10) . . . . ?
N8 B2 N12 C18 125.4(10) . . . . ?
N8 N7 C10 C11 -2.7(10) . . . . ?
N10 B2 N8 N7 -60.6(9) . . . . ?
N10 B2 N8 C12 121.4(8) . . . . ?
N10 B2 N12 N11 64.6(9) . . . . ?
N10 B2 N12 C18 -113.8(11) . . . . ?
N12 N11 C16 C17 -0.8(13) . . . . ?
N12 B2 N8 N7 60.9(9) . . . . ?
N12 B2 N8 C12 -117.1(8) . . . . ?
N12 B2 N10 N9 -59.3(9) . . . . ?
N12 B2 N10 C15 126.8(8) . . . . ?
Sm2 N11 C16 C17 -171.2(8) . . . . ?
Sm2 N11 N12 B2 -9.4(10) . . . . ?
Sm2 N11 N12 C18 169.3(7) . . . . ?
Sm2 N7 C10 C11 179.4(6) . . . . ?
Sm2 N7 N8 B2 2.8(8) . . . . ?
Sm2 N7 N8 C12 -178.9(5) . . . . ?
Sm2 N9 N10 B2 -1.6(9) . . . . ?
Sm2 N9 N10 C15 173.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.393 -0.021 -0.812 4473.8 1029.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.780
_oxdiff_exptl_absorpt_empirical_full_min 0.466
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.72(3)
2 0.28(3)

####################################################################### 
# 
# 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_3_Sm_SmTp2OSiMe3
_database_code_depnum_ccdc_archive 'CCDC 2347957'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
#mo_tc3_1bsmco2_hex_150k_0m
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H29 B2 N12 O Si Sm'
_chemical_formula_sum            'C21 H29 B2 N12 O Si Sm'
_chemical_formula_weight         665.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.2101(9)
_cell_length_b                   7.7251(3)
_cell_length_c                   21.3419(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.927(2)
_cell_angle_gamma                90
_cell_volume                     2741.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.272
_diffrn_reflns_theta_min         2.038
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5528
_reflns_number_total             6797
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+2.0756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.74671(2) 0.79746(2) 0.72206(2) 0.01499(5) Uani 1 1 d . . . . .
Si1 Si 0.77606(6) 0.72843(13) 0.55747(5) 0.0237(2) Uani 1 1 d . . . . .
O1 O 0.77680(14) 0.7838(3) 0.63021(11) 0.0231(5) Uani 1 1 d . . . . .
N1 N 0.87459(15) 0.9760(3) 0.73995(12) 0.0154(5) Uani 1 1 d . . . . .
N2 N 0.91310(15) 1.0481(3) 0.79804(12) 0.0167(5) Uani 1 1 d . . . . .
N3 N 0.74037(15) 1.0391(3) 0.80301(13) 0.0178(6) Uani 1 1 d . . . . .
N4 N 0.80389(15) 1.0704(3) 0.85548(12) 0.0166(5) Uani 1 1 d . . . . .
N5 N 0.84396(15) 0.6920(3) 0.82559(13) 0.0187(6) Uani 1 1 d . . . . .
N6 N 0.89216(15) 0.8019(3) 0.86855(13) 0.0176(5) Uani 1 1 d . . . . .
N7 N 0.60450(15) 0.7899(3) 0.64320(13) 0.0187(6) Uani 1 1 d . . . . .
N8 N 0.55012(15) 0.6620(3) 0.64496(14) 0.0204(6) Uani 1 1 d . . . . .
N9 N 0.71889(16) 0.4749(3) 0.70263(14) 0.0210(6) Uani 1 1 d . . . . .
N10 N 0.64200(15) 0.4126(3) 0.68605(13) 0.0196(6) Uani 1 1 d . . . . .
N11 N 0.64699(16) 0.7024(3) 0.78766(14) 0.0208(6) Uani 1 1 d . . . . .
N12 N 0.58632(15) 0.5866(3) 0.76473(13) 0.0204(6) Uani 1 1 d . . . . .
C1 C 0.91031(18) 1.0413(4) 0.69657(16) 0.0174(6) Uani 1 1 d . . . . .
H1 H 0.896094 1.013779 0.652666 0.021 Uiso 1 1 calc R U . . .
C2 C 0.9715(2) 1.1556(4) 0.72540(17) 0.0228(7) Uani 1 1 d . . . . .
H2 H 1.005167 1.217255 0.705708 0.027 Uiso 1 1 calc R U . . .
C3 C 0.97080(19) 1.1566(4) 0.78950(17) 0.0218(7) Uani 1 1 d . . . . .
H3 H 1.004729 1.221844 0.821898 0.026 Uiso 1 1 calc R U . . .
C4 C 0.67924(19) 1.1311(4) 0.81306(17) 0.0216(7) Uani 1 1 d . . . . .
H4 H 0.628173 1.134104 0.784723 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7010(2) 1.2216(4) 0.87073(17) 0.0230(7) Uani 1 1 d . . . . .
H5 H 0.669129 1.294416 0.888326 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7803(2) 1.1800(4) 0.89617(16) 0.0209(7) Uani 1 1 d . . . . .
H6 H 0.812580 1.220832 0.935237 0.025 Uiso 1 1 calc R U . . .
C7 C 0.8658(2) 0.5324(4) 0.84655(17) 0.0239(7) Uani 1 1 d . . . . .
H7 H 0.842478 0.431697 0.826254 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9283(2) 0.5368(5) 0.90298(17) 0.0302(8) Uani 1 1 d . . . . .
H8 H 0.954138 0.443362 0.927032 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9432(2) 0.7093(4) 0.91513(17) 0.0252(7) Uani 1 1 d . . . . .
H9 H 0.982069 0.755113 0.949782 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5757(2) 0.8705(4) 0.58721(16) 0.0241(7) Uani 1 1 d . . . . .
H10 H 0.600521 0.964103 0.572995 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5034(2) 0.7974(4) 0.55228(18) 0.0292(8) Uani 1 1 d . . . . .
H11 H 0.471476 0.831257 0.512047 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4902(2) 0.6645(4) 0.59067(18) 0.0258(8) Uani 1 1 d . . . . .
H12 H 0.446822 0.588528 0.580681 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7636(2) 0.3567(4) 0.68265(17) 0.0240(7) Uani 1 1 d . . . . .
H13 H 0.818824 0.365490 0.688047 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7165(2) 0.2181(4) 0.65256(16) 0.0226(7) Uani 1 1 d . . . . .
H14 H 0.733199 0.119845 0.634432 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6397(2) 0.2595(4) 0.65579(17) 0.0232(7) Uani 1 1 d . . . . .
H15 H 0.593996 0.192663 0.639699 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6490(2) 0.7264(4) 0.84988(16) 0.0222(7) Uani 1 1 d . . . . .
H16 H 0.685278 0.798614 0.877839 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5901(2) 0.6300(4) 0.86766(17) 0.0244(7) Uani 1 1 d . . . . .
H17 H 0.579039 0.625285 0.908063 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5517(2) 0.5432(4) 0.81221(17) 0.0233(7) Uani 1 1 d . . . . .
H18 H 0.508818 0.466963 0.808174 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7719(3) 0.9291(5) 0.50717(18) 0.0426(11) Uani 1 1 d . . . . .
H19A H 0.722112 0.988551 0.504300 0.064 Uiso 1 1 calc R U . . .
H19B H 0.775442 0.897946 0.464453 0.064 Uiso 1 1 calc R U . . .
H19C H 0.816032 1.003625 0.527033 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8692(2) 0.6096(6) 0.5547(2) 0.0467(11) Uani 1 1 d . . . . .
H20A H 0.914789 0.684839 0.568533 0.070 Uiso 1 1 calc R U . . .
H20B H 0.865150 0.571622 0.511103 0.070 Uiso 1 1 calc R U . . .
H20C H 0.875706 0.510933 0.582905 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6892(2) 0.5827(5) 0.52035(17) 0.0287(8) Uani 1 1 d . . . . .
H21A H 0.687059 0.489846 0.549759 0.043 Uiso 1 1 calc R U . . .
H21B H 0.696132 0.535925 0.480457 0.043 Uiso 1 1 calc R U . . .
H21C H 0.640077 0.647661 0.511850 0.043 Uiso 1 1 calc R U . . .
B1 B 0.8889(2) 1.0015(5) 0.86054(18) 0.0174(7) Uani 1 1 d . . . . .
H1A H 0.929835 1.059384 0.900831 0.021 Uiso 1 1 calc R U . . .
B2 B 0.5682(2) 0.5149(5) 0.69578(19) 0.0203(8) Uani 1 1 d . . . . .
H2A H 0.517877 0.430912 0.687921 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.155(2) . ?
Sm1 N1 2.542(2) . ?
Sm1 N3 2.565(3) . ?
Sm1 N5 2.538(3) . ?
Sm1 N7 2.589(3) . ?
Sm1 N9 2.551(3) . ?
Sm1 N11 2.585(3) . ?
Si1 O1 1.607(2) . ?
Si1 C19 1.877(4) . ?
Si1 C20 1.862(4) . ?
Si1 C21 1.876(3) . ?
N1 N2 1.365(3) . ?
N1 C1 1.335(4) . ?
N2 C3 1.348(4) . ?
N2 B1 1.539(4) . ?
N3 N4 1.370(3) . ?
N3 C4 1.332(4) . ?
N4 C6 1.349(4) . ?
N4 B1 1.535(4) . ?
N5 N6 1.363(4) . ?
N5 C7 1.332(4) . ?
N6 C9 1.350(4) . ?
N6 B1 1.551(4) . ?
N7 N8 1.368(4) . ?
N7 C10 1.325(4) . ?
N8 C12 1.338(4) . ?
N8 B2 1.546(5) . ?
N9 N10 1.366(4) . ?
N9 C13 1.333(4) . ?
N10 C15 1.343(4) . ?
N10 B2 1.554(4) . ?
N11 N12 1.366(3) . ?
N11 C16 1.332(4) . ?
N12 C18 1.344(4) . ?
N12 B2 1.528(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.393(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.394(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.396(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.388(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(5) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
B1 H1A 1.0600 . ?
B2 H2A 1.0600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 N1 76.20(8) . . ?
O1 Sm1 N3 135.25(8) . . ?
O1 Sm1 N5 121.13(9) . . ?
O1 Sm1 N7 79.40(9) . . ?
O1 Sm1 N9 83.30(9) . . ?
O1 Sm1 N11 145.82(9) . . ?
N1 Sm1 N3 71.89(8) . . ?
N1 Sm1 N7 138.31(8) . . ?
N1 Sm1 N9 132.35(8) . . ?
N1 Sm1 N11 137.98(8) . . ?
N3 Sm1 N7 104.90(8) . . ?
N3 Sm1 N11 72.10(8) . . ?
N5 Sm1 N1 72.07(8) . . ?
N5 Sm1 N3 77.30(8) . . ?
N5 Sm1 N7 149.28(8) . . ?
N5 Sm1 N9 83.23(8) . . ?
N5 Sm1 N11 79.53(9) . . ?
N9 Sm1 N3 141.41(9) . . ?
N9 Sm1 N7 76.46(8) . . ?
N9 Sm1 N11 71.80(9) . . ?
N11 Sm1 N7 72.39(9) . . ?
O1 Si1 C19 108.79(16) . . ?
O1 Si1 C20 111.70(16) . . ?
O1 Si1 C21 112.02(15) . . ?
C20 Si1 C19 107.2(2) . . ?
C20 Si1 C21 106.81(19) . . ?
C21 Si1 C19 110.22(18) . . ?
Si1 O1 Sm1 161.37(14) . . ?
N2 N1 Sm1 123.83(18) . . ?
C1 N1 Sm1 129.5(2) . . ?
C1 N1 N2 105.9(2) . . ?
N1 N2 B1 121.0(2) . . ?
C3 N2 N1 109.5(3) . . ?
C3 N2 B1 129.5(3) . . ?
N4 N3 Sm1 121.04(18) . . ?
C4 N3 Sm1 132.0(2) . . ?
C4 N3 N4 105.7(3) . . ?
N3 N4 B1 122.8(3) . . ?
C6 N4 N3 109.1(3) . . ?
C6 N4 B1 127.8(3) . . ?
N6 N5 Sm1 122.44(18) . . ?
C7 N5 Sm1 130.9(2) . . ?
C7 N5 N6 106.3(3) . . ?
N5 N6 B1 123.1(2) . . ?
C9 N6 N5 109.5(3) . . ?
C9 N6 B1 127.3(3) . . ?
N8 N7 Sm1 122.49(19) . . ?
C10 N7 Sm1 130.3(2) . . ?
C10 N7 N8 105.3(3) . . ?
N7 N8 B2 122.3(3) . . ?
C12 N8 N7 110.2(3) . . ?
C12 N8 B2 126.0(3) . . ?
N10 N9 Sm1 120.99(18) . . ?
C13 N9 Sm1 128.4(2) . . ?
C13 N9 N10 106.0(3) . . ?
N9 N10 B2 123.8(2) . . ?
C15 N10 N9 109.9(3) . . ?
C15 N10 B2 126.0(3) . . ?
N12 N11 Sm1 123.0(2) . . ?
C16 N11 Sm1 130.5(2) . . ?
C16 N11 N12 105.6(3) . . ?
N11 N12 B2 122.0(3) . . ?
C18 N12 N11 109.9(3) . . ?
C18 N12 B2 128.0(3) . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.4(3) . . ?
C2 C1 H1 124.3 . . ?
C1 C2 H2 127.9 . . ?
C3 C2 C1 104.2(3) . . ?
C3 C2 H2 127.9 . . ?
N2 C3 C2 109.1(3) . . ?
N2 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
N3 C4 H4 124.2 . . ?
N3 C4 C5 111.7(3) . . ?
C5 C4 H4 124.2 . . ?
C4 C5 H5 127.8 . . ?
C6 C5 C4 104.4(3) . . ?
C6 C5 H5 127.8 . . ?
N4 C6 C5 109.1(3) . . ?
N4 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
N5 C7 H7 124.6 . . ?
N5 C7 C8 110.9(3) . . ?
C8 C7 H7 124.6 . . ?
C7 C8 H8 127.7 . . ?
C9 C8 C7 104.6(3) . . ?
C9 C8 H8 127.7 . . ?
N6 C9 C8 108.8(3) . . ?
N6 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
N7 C10 H10 124.2 . . ?
N7 C10 C11 111.6(3) . . ?
C11 C10 H10 124.2 . . ?
C10 C11 H11 127.9 . . ?
C12 C11 C10 104.3(3) . . ?
C12 C11 H11 127.9 . . ?
N8 C12 C11 108.6(3) . . ?
N8 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
N9 C13 H13 124.5 . . ?
N9 C13 C14 111.0(3) . . ?
C14 C13 H13 124.5 . . ?
C13 C14 H14 127.8 . . ?
C15 C14 C13 104.4(3) . . ?
C15 C14 H14 127.8 . . ?
N10 C15 C14 108.6(3) . . ?
N10 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
N11 C16 H16 124.3 . . ?
N11 C16 C17 111.4(3) . . ?
C17 C16 H16 124.3 . . ?
C16 C17 H17 127.8 . . ?
C18 C17 C16 104.5(3) . . ?
C18 C17 H17 127.8 . . ?
N12 C18 C17 108.6(3) . . ?
N12 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 B1 N6 108.5(3) . . ?
N2 B1 H1A 109.4 . . ?
N4 B1 N2 108.9(3) . . ?
N4 B1 N6 111.1(3) . . ?
N4 B1 H1A 109.4 . . ?
N6 B1 H1A 109.4 . . ?
N8 B2 N10 107.7(3) . . ?
N8 B2 H2A 109.3 . . ?
N10 B2 H2A 109.3 . . ?
N12 B2 N8 111.3(3) . . ?
N12 B2 N10 110.0(3) . . ?
N12 B2 H2A 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 N1 N2 C3 -170.20(19) . . . . ?
Sm1 N1 N2 B1 10.0(4) . . . . ?
Sm1 N1 C1 C2 169.8(2) . . . . ?
Sm1 N3 N4 C6 -168.79(19) . . . . ?
Sm1 N3 N4 B1 16.7(4) . . . . ?
Sm1 N3 C4 C5 167.0(2) . . . . ?
Sm1 N5 N6 C9 -173.6(2) . . . . ?
Sm1 N5 N6 B1 3.6(4) . . . . ?
Sm1 N5 C7 C8 172.9(2) . . . . ?
Sm1 N7 N8 C12 -165.2(2) . . . . ?
Sm1 N7 N8 B2 2.1(4) . . . . ?
Sm1 N7 C10 C11 164.3(2) . . . . ?
Sm1 N9 N10 C15 157.3(2) . . . . ?
Sm1 N9 N10 B2 -17.5(4) . . . . ?
Sm1 N9 C13 C14 -155.2(2) . . . . ?
Sm1 N11 N12 C18 171.2(2) . . . . ?
Sm1 N11 N12 B2 -5.2(4) . . . . ?
Sm1 N11 C16 C17 -170.3(2) . . . . ?
N1 N2 C3 C2 -0.7(4) . . . . ?
N1 N2 B1 N4 -66.7(3) . . . . ?
N1 N2 B1 N6 54.3(3) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
N2 N1 C1 C2 -0.2(3) . . . . ?
N3 N4 C6 C5 0.0(3) . . . . ?
N3 N4 B1 N2 50.5(4) . . . . ?
N3 N4 B1 N6 -69.0(4) . . . . ?
N3 C4 C5 C6 0.1(4) . . . . ?
N4 N3 C4 C5 -0.1(4) . . . . ?
N5 N6 C9 C8 -0.3(4) . . . . ?
N5 N6 B1 N2 -63.2(4) . . . . ?
N5 N6 B1 N4 56.5(4) . . . . ?
N5 C7 C8 C9 0.0(4) . . . . ?
N6 N5 C7 C8 -0.2(4) . . . . ?
N7 N8 C12 C11 -1.1(4) . . . . ?
N7 N8 B2 N10 -61.2(4) . . . . ?
N7 N8 B2 N12 59.4(4) . . . . ?
N7 C10 C11 C12 -0.6(4) . . . . ?
N8 N7 C10 C11 -0.1(4) . . . . ?
N9 N10 C15 C14 0.5(4) . . . . ?
N9 N10 B2 N8 72.4(4) . . . . ?
N9 N10 B2 N12 -49.1(4) . . . . ?
N9 C13 C14 C15 -0.2(4) . . . . ?
N10 N9 C13 C14 0.5(4) . . . . ?
N11 N12 C18 C17 -0.5(4) . . . . ?
N11 N12 B2 N8 -57.4(4) . . . . ?
N11 N12 B2 N10 61.8(4) . . . . ?
N11 C16 C17 C18 0.5(4) . . . . ?
N12 N11 C16 C17 -0.8(4) . . . . ?
C1 N1 N2 C3 0.6(3) . . . . ?
C1 N1 N2 B1 -179.2(3) . . . . ?
C1 C2 C3 N2 0.5(4) . . . . ?
C3 N2 B1 N4 113.5(3) . . . . ?
C3 N2 B1 N6 -125.5(3) . . . . ?
C4 N3 N4 C6 0.1(3) . . . . ?
C4 N3 N4 B1 -174.5(3) . . . . ?
C4 C5 C6 N4 0.0(4) . . . . ?
C6 N4 B1 N2 -122.9(3) . . . . ?
C6 N4 B1 N6 117.6(3) . . . . ?
C7 N5 N6 C9 0.3(3) . . . . ?
C7 N5 N6 B1 177.5(3) . . . . ?
C7 C8 C9 N6 0.2(4) . . . . ?
C9 N6 B1 N2 113.4(3) . . . . ?
C9 N6 B1 N4 -126.9(3) . . . . ?
C10 N7 N8 C12 0.7(3) . . . . ?
C10 N7 N8 B2 168.1(3) . . . . ?
C10 C11 C12 N8 1.0(4) . . . . ?
C12 N8 B2 N10 104.0(4) . . . . ?
C12 N8 B2 N12 -135.4(3) . . . . ?
C13 N9 N10 C15 -0.6(4) . . . . ?
C13 N9 N10 B2 -175.5(3) . . . . ?
C13 C14 C15 N10 -0.2(4) . . . . ?
C15 N10 B2 N8 -101.7(4) . . . . ?
C15 N10 B2 N12 136.9(3) . . . . ?
C16 N11 N12 C18 0.7(3) . . . . ?
C16 N11 N12 B2 -175.7(3) . . . . ?
C16 C17 C18 N12 0.0(4) . . . . ?
C18 N12 B2 N8 126.9(3) . . . . ?
C18 N12 B2 N10 -113.9(3) . . . . ?
C19 Si1 O1 Sm1 129.4(5) . . . . ?
C20 Si1 O1 Sm1 -112.5(5) . . . . ?
C21 Si1 O1 Sm1 7.3(5) . . . . ?
B1 N2 C3 C2 179.1(3) . . . . ?
B1 N4 C6 C5 174.2(3) . . . . ?
B1 N6 C9 C8 -177.3(3) . . . . ?
B2 N8 C12 C11 -167.9(3) . . . . ?
B2 N10 C15 C14 175.2(3) . . . . ?
B2 N12 C18 C17 175.7(3) . . . . ?

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

data_3_Y_YTp2OSiMe3
_database_code_depnum_ccdc_archive 'CCDC 2347958'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
#mo_tc4_3_yco2_c6d6_hex_150k_4
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H29 B2 N12 O Si Y'
_chemical_formula_sum            'C21 H29 B2 N12 O Si Y'
_chemical_formula_weight         604.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   19.7600(13)
_cell_length_b                   19.7600(13)
_cell_length_c                   13.3004(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4497.5(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      20.206
_cell_measurement_theta_min      2.381
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1261 before and 0.0911 after correction.
The Ratio of minimum to maximum transmission is 0.8186.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.939
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2320
_reflns_number_total             3216
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0970
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+19.8859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H14A(0.5) H14B(0.5) H14C(0.5)
3.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.66635(5) 0.01601(5) 0.750000 0.0251(3) Uani 1 2 d S T P . .
Si1 Si 0.8077(2) -0.0492(2) 0.750000 0.0817(16) Uani 1 2 d S T P . .
O1 O 0.7618(4) -0.0025(4) 0.750000 0.0408(19) Uani 1 2 d S T P . .
N1 N 0.7779(4) 0.1513(4) 0.750000 0.0220(17) Uani 1 2 d S T P . .
N2 N 0.7702(4) 0.2157(4) 0.750000 0.0243(18) Uani 1 2 d S T P . .
N3 N 0.6372(3) 0.0930(3) 0.6285(4) 0.0250(12) Uani 1 1 d . . . . .
N4 N 0.6439(3) 0.1628(3) 0.6546(4) 0.0228(12) Uani 1 1 d . . . . .
N5 N 0.6119(3) -0.0927(3) 0.6301(4) 0.0334(14) Uani 1 1 d . . . . .
N6 N 0.5520(3) -0.1647(3) 0.6542(4) 0.0280(13) Uani 1 1 d . . . . .
N7 N 0.5172(4) -0.0453(4) 0.750000 0.0276(19) Uani 1 2 d S T P . .
N8 N 0.4703(4) -0.1232(4) 0.750000 0.0225(17) Uani 1 2 d S T P . .
C1 C 0.8541(5) 0.1763(6) 0.750000 0.038(3) Uani 1 2 d S T P . .
H1 H 0.876057 0.144225 0.750000 0.046 Uiso 1 2 calc R U P . .
C2 C 0.8965(6) 0.2581(6) 0.750000 0.054(3) Uani 1 2 d S T P . .
H2 H 0.950485 0.290581 0.750000 0.065 Uiso 1 2 calc R U P . .
C3 C 0.8402(6) 0.2796(6) 0.750000 0.042(3) Uani 1 2 d S T P . .
H3 H 0.849607 0.330662 0.750000 0.051 Uiso 1 2 calc R U P . .
C4 C 0.5949(4) 0.0722(4) 0.5434(5) 0.0348(17) Uani 1 1 d . . . . .
H4 H 0.581209 0.026619 0.507748 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5746(4) 0.1264(5) 0.5159(6) 0.0408(19) Uani 1 1 d . . . . .
H5 H 0.545401 0.124761 0.460187 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6064(4) 0.1832(4) 0.5875(5) 0.0329(17) Uani 1 1 d . . . . .
H6 H 0.602765 0.228342 0.589590 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6388(5) -0.1016(6) 0.5416(6) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.679587 -0.061446 0.505952 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5977(6) -0.1783(6) 0.5106(7) 0.071(3) Uani 1 1 d . . . . .
H8 H 0.605221 -0.199592 0.452122 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5442(5) -0.2160(5) 0.5835(6) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.507826 -0.269126 0.584213 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4710(6) -0.0149(6) 0.750000 0.041(3) Uani 1 2 d S T P . .
H10 H 0.488572 0.038413 0.750000 0.050 Uiso 1 2 calc R U P . .
C11 C 0.3945(6) -0.0714(6) 0.750000 0.036(3) Uani 1 2 d S T P . .
H11 H 0.351245 -0.064607 0.750000 0.043 Uiso 1 2 calc R U P . .
C12 C 0.3949(5) -0.1399(6) 0.750000 0.031(2) Uani 1 2 d S T P . .
H12 H 0.350996 -0.189655 0.750000 0.037 Uiso 1 2 calc R U P . .
C13 C 0.8697(8) -0.0233(9) 0.8640(14) 0.171(9) Uani 1 1 d . . . . .
H13A H 0.916107 0.026400 0.854246 0.257 Uiso 1 1 calc R U . . .
H13B H 0.883853 -0.062514 0.876077 0.257 Uiso 1 1 calc R U . . .
H13C H 0.841225 -0.020359 0.920718 0.257 Uiso 1 1 calc R U . . .
C14 C 0.7397(9) -0.1576(8) 0.750000 0.107(7) Uani 1 2 d S T P . .
H14A H 0.694352 -0.169761 0.710347 0.161 Uiso 0.5 1 calc R U P A -1
H14B H 0.723958 -0.175288 0.817721 0.161 Uiso 0.5 1 calc R U P A -1
H14C H 0.765786 -0.183097 0.721932 0.161 Uiso 0.5 1 calc R U P A -1
B1 B 0.6889(6) 0.2087(6) 0.750000 0.027(2) Uani 1 2 d S T P . .
H1A H 0.694821 0.265103 0.749999 0.032 Uiso 1 2 calc R U P . .
B2 B 0.5030(6) -0.1784(6) 0.750000 0.029(3) Uani 1 2 d S T P . .
H2A H 0.455919 -0.236827 0.749999 0.035 Uiso 1 2 calc R U P . .


_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
Y1 O1 2.094(6) . ?
Y1 N1 2.473(7) . ?
Y1 N3 2.478(5) 10_557 ?
Y1 N3 2.478(5) . ?
Y1 N5 2.451(6) 10_557 ?
Y1 N5 2.451(6) . ?
Y1 N7 2.567(8) . ?
Si1 O1 1.583(7) . ?
Si1 C13 1.853(14) 10_557 ?
Si1 C13 1.853(14) . ?
Si1 C14 1.875(15) . ?
N1 N2 1.355(10) . ?
N1 C1 1.330(11) . ?
N2 C3 1.327(12) . ?
N2 B1 1.542(13) . ?
N3 N4 1.363(7) . ?
N3 C4 1.342(8) . ?
N4 C6 1.343(8) . ?
N4 B1 1.555(8) . ?
N5 N6 1.358(7) . ?
N5 C7 1.338(9) . ?
N6 C9 1.334(9) . ?
N6 B2 1.540(8) . ?
N7 N8 1.342(10) . ?
N7 C10 1.320(12) . ?
N8 C12 1.357(11) . ?
N8 B2 1.521(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.400(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(15) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.368(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.377(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.351(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.357(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(14) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
B1 H1A 1.0600 . ?
B2 H2A 1.0600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 N1 78.2(2) . . ?
O1 Y1 N3 127.89(16) . . ?
O1 Y1 N3 127.89(15) . 10_557 ?
O1 Y1 N5 83.42(19) . 10_557 ?
O1 Y1 N5 83.42(19) . . ?
O1 Y1 N7 147.1(2) . . ?
N1 Y1 N3 72.01(17) . 10_557 ?
N1 Y1 N3 72.01(17) . . ?
N1 Y1 N7 134.7(2) . . ?
N3 Y1 N3 81.4(2) . 10_557 ?
N3 Y1 N7 74.03(17) 10_557 . ?
N3 Y1 N7 74.03(17) . . ?
N5 Y1 N1 135.33(15) . . ?
N5 Y1 N1 135.33(15) 10_557 . ?
N5 Y1 N3 88.80(18) 10_557 10_557 ?
N5 Y1 N3 145.92(18) 10_557 . ?
N5 Y1 N3 88.80(18) . . ?
N5 Y1 N3 145.92(17) . 10_557 ?
N5 Y1 N5 81.2(3) 10_557 . ?
N5 Y1 N7 71.89(17) 10_557 . ?
N5 Y1 N7 71.89(17) . . ?
O1 Si1 C13 109.3(5) . 10_557 ?
O1 Si1 C13 109.3(5) . . ?
O1 Si1 C14 111.9(6) . . ?
C13 Si1 C13 109.8(11) 10_557 . ?
C13 Si1 C14 108.2(6) . . ?
C13 Si1 C14 108.2(6) 10_557 . ?
Si1 O1 Y1 158.4(4) . . ?
N2 N1 Y1 123.8(5) . . ?
C1 N1 Y1 129.3(6) . . ?
C1 N1 N2 106.9(7) . . ?
N1 N2 B1 121.2(7) . . ?
C3 N2 N1 109.9(7) . . ?
C3 N2 B1 128.9(8) . . ?
N4 N3 Y1 121.4(4) . . ?
C4 N3 Y1 131.4(5) . . ?
C4 N3 N4 104.9(5) . . ?
N3 N4 B1 122.4(6) . . ?
C6 N4 N3 110.2(5) . . ?
C6 N4 B1 127.4(6) . . ?
N6 N5 Y1 122.3(4) . . ?
C7 N5 Y1 131.2(6) . . ?
C7 N5 N6 105.4(6) . . ?
N5 N6 B2 121.5(6) . . ?
C9 N6 N5 109.7(6) . . ?
C9 N6 B2 128.8(7) . . ?
N8 N7 Y1 120.8(5) . . ?
C10 N7 Y1 132.6(6) . . ?
C10 N7 N8 106.6(8) . . ?
N7 N8 C12 108.8(7) . . ?
N7 N8 B2 121.8(7) . . ?
C12 N8 B2 129.4(8) . . ?
N1 C1 H1 125.0 . . ?
N1 C1 C2 110.0(9) . . ?
C2 C1 H1 125.0 . . ?
C1 C2 H2 127.8 . . ?
C3 C2 C1 104.3(9) . . ?
C3 C2 H2 127.8 . . ?
N2 C3 C2 109.0(9) . . ?
N2 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
N3 C4 H4 124.3 . . ?
N3 C4 C5 111.5(7) . . ?
C5 C4 H4 124.3 . . ?
C4 C5 H5 127.4 . . ?
C6 C5 C4 105.3(6) . . ?
C6 C5 H5 127.4 . . ?
N4 C6 C5 108.2(6) . . ?
N4 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
N5 C7 H7 124.6 . . ?
N5 C7 C8 110.7(8) . . ?
C8 C7 H7 124.6 . . ?
C7 C8 H8 127.5 . . ?
C9 C8 C7 105.0(7) . . ?
C9 C8 H8 127.5 . . ?
N6 C9 C8 109.1(7) . . ?
N6 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N7 C10 H10 124.3 . . ?
N7 C10 C11 111.4(9) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.4 . . ?
C10 C11 C12 105.2(9) . . ?
C12 C11 H11 127.4 . . ?
N8 C12 C11 108.0(8) . . ?
N8 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 B1 N4 108.6(5) . . ?
N2 B1 N4 108.6(5) . 10_557 ?
N2 B1 H1A 110.1 . . ?
N4 B1 N4 109.4(7) . 10_557 ?
N4 B1 H1A 110.1 10_557 . ?
N4 B1 H1A 110.1 . . ?
N6 B2 N6 111.7(8) . 10_557 ?
N6 B2 H2A 108.9 10_557 . ?
N6 B2 H2A 108.9 . . ?
N8 B2 N6 109.2(5) . 10_557 ?
N8 B2 N6 109.2(5) . . ?
N8 B2 H2A 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N1 N2 C3 180.0 . . . . ?
Y1 N1 N2 B1 0.0 . . . . ?
Y1 N1 C1 C2 180.0 . . . . ?
Y1 N3 N4 C6 -164.0(4) . . . . ?
Y1 N3 N4 B1 15.6(7) . . . . ?
Y1 N3 C4 C5 161.7(5) . . . . ?
Y1 N5 N6 C9 -167.9(5) . . . . ?
Y1 N5 N6 B2 13.1(8) . . . . ?
Y1 N5 C7 C8 166.9(6) . . . . ?
Y1 N7 N8 C12 180.0 . . . . ?
Y1 N7 N8 B2 0.0 . . . . ?
Y1 N7 C10 C11 180.0 . . . . ?
N1 N2 C3 C2 0.0 . . . . ?
N1 N2 B1 N4 59.4(5) . . . 10_557 ?
N1 N2 B1 N4 -59.4(5) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N2 N1 C1 C2 0.0 . . . . ?
N3 N4 C6 C5 -0.2(7) . . . . ?
N3 N4 B1 N2 50.4(8) . . . . ?
N3 N4 B1 N4 -67.9(9) . . . 10_557 ?
N3 C4 C5 C6 0.3(8) . . . . ?
N4 N3 C4 C5 -0.4(7) . . . . ?
N5 N6 C9 C8 -1.3(9) . . . . ?
N5 N6 B2 N6 -65.9(10) . . . 10_557 ?
N5 N6 B2 N8 55.0(9) . . . . ?
N5 C7 C8 C9 0.4(11) . . . . ?
N6 N5 C7 C8 -1.2(9) . . . . ?
N7 N8 C12 C11 0.0 . . . . ?
N7 N8 B2 N6 -61.2(6) . . . . ?
N7 N8 B2 N6 61.2(6) . . . 10_557 ?
N7 C10 C11 C12 0.0 . . . . ?
N8 N7 C10 C11 0.0 . . . . ?
C1 N1 N2 C3 0.0 . . . . ?
C1 N1 N2 B1 180.0 . . . . ?
C1 C2 C3 N2 0.0 . . . . ?
C3 N2 B1 N4 -120.6(5) . . . 10_557 ?
C3 N2 B1 N4 120.6(5) . . . . ?
C4 N3 N4 C6 0.3(7) . . . . ?
C4 N3 N4 B1 179.9(6) . . . . ?
C4 C5 C6 N4 0.0(8) . . . . ?
C6 N4 B1 N2 -130.2(7) . . . . ?
C6 N4 B1 N4 111.5(7) . . . 10_557 ?
C7 N5 N6 C9 1.5(8) . . . . ?
C7 N5 N6 B2 -177.5(7) . . . . ?
C7 C8 C9 N6 0.6(11) . . . . ?
C9 N6 B2 N6 115.3(8) . . . 10_557 ?
C9 N6 B2 N8 -123.9(8) . . . . ?
C10 N7 N8 C12 0.0 . . . . ?
C10 N7 N8 B2 180.0 . . . . ?
C10 C11 C12 N8 0.0 . . . . ?
C12 N8 B2 N6 118.8(6) . . . . ?
C12 N8 B2 N6 -118.8(6) . . . 10_557 ?
C13 Si1 O1 Y1 119.9(6) 10_557 . . . ?
C13 Si1 O1 Y1 -119.9(6) . . . . ?
C14 Si1 O1 Y1 0.0 . . . . ?
B1 N2 C3 C2 180.0 . . . . ?
B1 N4 C6 C5 -179.7(6) . . . . ?
B2 N6 C9 C8 177.6(8) . . . . ?
B2 N8 C12 C11 180.0 . . . . ?

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

data_1_SmTHF_SmTp2THF2
_database_code_depnum_ccdc_archive 'CCDC 2347955'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
#mo_tc8_6a_sc3_smtp2thf2_150k_0
_audit_creation_date             2022-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 B2 N12 O2 Sm, C4 H8 O'
_chemical_formula_sum            'C30 H44 B2 N12 O3 Sm'
_chemical_formula_weight         792.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   14.5538(6)
_cell_length_b                   16.0627(7)
_cell_length_c                   15.1034(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3530.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.8821.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60756
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         1.888
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3379
_reflns_number_total             4541
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 1485 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4541
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+8.2269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,
 H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C11(H11), C7(H7), C5(H5), C6(H6), C1(H1), C2(H2), C9(H9),
 C3(H3), C4(H4), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.500000 0.75118(3) 0.54726(10) 0.02083(10) Uani 1 2 d S T P . .
O1 O 0.6319(3) 0.6367(3) 0.5757(3) 0.0338(11) Uani 1 1 d . . . . .
N5 N 0.6086(5) 0.8147(4) 0.6743(4) 0.0307(15) Uani 1 1 d . . . . .
N4 N 0.4129(3) 0.8026(3) 0.3312(3) 0.0234(10) Uani 1 1 d . . . . .
N7 N 0.500000 0.9207(4) 0.5412(7) 0.0263(14) Uani 1 2 d S T P . .
N6 N 0.5877(4) 0.8828(3) 0.7238(3) 0.0252(11) Uani 1 1 d . . . . .
N2 N 0.500000 0.6663(4) 0.3219(5) 0.0265(16) Uani 1 2 d S T P . .
N1 N 0.500000 0.6414(5) 0.4081(5) 0.0296(17) Uani 1 2 d S T P . .
N3 N 0.3888(4) 0.8005(4) 0.4176(4) 0.0258(13) Uani 1 1 d . . . . .
N8 N 0.500000 0.9719(5) 0.6133(6) 0.024(2) Uani 1 2 d S T P . .
C14 C 0.7177(7) 0.5168(5) 0.6119(6) 0.052(2) Uani 1 1 d . . . . .
H14A H 0.770083 0.531852 0.650448 0.062 Uiso 1 1 calc R U . . .
H14B H 0.705632 0.456333 0.617350 0.062 Uiso 1 1 calc R U . . .
C12 C 0.500000 1.0517(7) 0.5888(8) 0.029(3) Uani 1 2 d S T P . .
H12 H 0.500000 1.098551 0.627218 0.035 Uiso 1 2 calc R U P . .
C8 C 0.7228(5) 0.8401(4) 0.7721(5) 0.0360(16) Uani 1 1 d . . . . .
H8 H 0.779023 0.835768 0.803664 0.043 Uiso 1 1 calc R U . . .
C11 C 0.500000 1.0539(7) 0.4975(8) 0.034(3) Uani 1 2 d S T P . .
H11 H 0.500000 1.101667 0.460377 0.041 Uiso 1 2 calc R U P . .
C7 C 0.6903(5) 0.7884(4) 0.7041(5) 0.0380(16) Uani 1 1 d . . . . .
H7 H 0.722004 0.741082 0.682059 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7078(5) 0.6295(5) 0.5155(5) 0.0443(18) Uani 1 1 d . . . . .
H16A H 0.759228 0.665644 0.534500 0.053 Uiso 1 1 calc R U . . .
H16B H 0.688954 0.645974 0.454995 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2896(5) 0.8823(4) 0.3442(5) 0.0330(15) Uani 1 1 d . . . . .
H5 H 0.239717 0.918573 0.331691 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3541(4) 0.8515(4) 0.2861(4) 0.0295(14) Uani 1 1 d . . . . .
H6 H 0.356794 0.862920 0.224454 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6335(5) 0.5668(5) 0.6349(5) 0.0431(18) Uani 1 1 d . . . . .
H13A H 0.577428 0.532686 0.627281 0.052 Uiso 1 1 calc R U . . .
H13B H 0.636572 0.585984 0.697087 0.052 Uiso 1 1 calc R U . . .
C1 C 0.500000 0.5592(6) 0.4047(7) 0.030(2) Uani 1 2 d S T P . .
H1 H 0.500000 0.524697 0.455814 0.036 Uiso 1 2 calc R U P . .
C15 C 0.7359(6) 0.5406(5) 0.5173(5) 0.054(2) Uani 1 1 d . . . . .
H15A H 0.801736 0.534180 0.502170 0.064 Uiso 1 1 calc R U . . .
H15B H 0.698555 0.506896 0.475888 0.064 Uiso 1 1 calc R U . . .
C2 C 0.500000 0.5287(6) 0.3191(6) 0.035(2) Uani 1 2 d S T P . .
H2 H 0.500000 0.472285 0.300142 0.042 Uiso 1 2 calc R U P . .
C9 C 0.6550(5) 0.8979(4) 0.7823(4) 0.0282(14) Uani 1 1 d . . . . .
H9 H 0.655396 0.941915 0.824331 0.034 Uiso 1 1 calc R U . . .
C3 C 0.500000 0.5994(6) 0.2682(6) 0.034(2) Uani 1 2 d S T P . .
H3 H 0.500000 0.600956 0.205308 0.041 Uiso 1 2 calc R U P . .
C4 C 0.3143(4) 0.8479(4) 0.4252(5) 0.0298(14) Uani 1 1 d . . . . .
H4 H 0.282118 0.857036 0.479103 0.036 Uiso 1 1 calc R U . . .
C10 C 0.500000 0.9699(7) 0.4717(7) 0.029(3) Uani 1 2 d S T P . .
H10 H 0.500000 0.951173 0.411991 0.034 Uiso 1 2 calc R U P . .
B1 B 0.500000 0.7585(6) 0.2949(7) 0.027(2) Uani 1 2 d S T P . .
H1A H 0.500000 0.762589 0.224884 0.032 Uiso 1 2 calc R U P . .
B2 B 0.500000 0.9359(7) 0.7077(8) 0.031(3) Uani 1 2 d S T P . .
H2A H 0.499998 0.986072 0.753296 0.038 Uiso 1 2 calc R U P . .
O2 O 0.500000 0.3687(5) 0.5383(8) 0.063(2) Uani 1 2 d S T P . .
C17 C 0.5752(8) 0.3285(9) 0.5046(9) 0.110(5) Uani 1 1 d . . . . .
H17A H 0.596128 0.284987 0.546441 0.132 Uiso 1 1 calc R U . . .
H17B H 0.626093 0.368527 0.495676 0.132 Uiso 1 1 calc R U . . .
C18 C 0.5491(8) 0.2904(7) 0.4195(10) 0.107(5) Uani 1 1 d . . . . .
H18A H 0.573201 0.323495 0.369255 0.128 Uiso 1 1 calc R U . . .
H18B H 0.573196 0.232953 0.415035 0.128 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.692(4) 4_655 ?
Sm1 O1 2.692(4) . ?
Sm1 N5 2.687(6) 4_655 ?
Sm1 N5 2.687(7) . ?
Sm1 N7 2.724(6) . ?
Sm1 N1 2.744(7) . ?
Sm1 N3 2.662(6) 4_655 ?
Sm1 N3 2.662(6) . ?
O1 C16 1.436(8) . ?
O1 C13 1.435(8) . ?
N5 N6 1.360(8) . ?
N5 C7 1.339(10) . ?
N4 N3 1.351(8) . ?
N4 C6 1.347(7) . ?
N4 B1 1.552(7) . ?
N7 N8 1.364(12) . ?
N7 C10 1.315(13) . ?
N6 C9 1.342(8) . ?
N6 B2 1.554(8) . ?
N2 N1 1.362(10) . ?
N2 C3 1.346(11) . ?
N2 B1 1.536(11) . ?
N1 C1 1.321(11) . ?
N3 C4 1.330(9) . ?
N8 C12 1.335(13) . ?
N8 B2 1.539(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.505(12) . ?
C14 C15 1.503(12) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.402(9) . ?
C8 C9 1.364(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.405(16) . ?
C7 H7 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.485(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(10) . ?
C5 C4 1.391(9) . ?
C6 H6 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C2 1.383(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.372(13) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
B1 H1A 1.0600 . ?
B2 H2A 1.0600 . ?
O2 C17 1.369(12) 4_655 ?
O2 C17 1.369(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.474(17) . ?
C18 C18 1.43(2) 4_655 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O1 91.0(2) . 4_655 ?
O1 Sm1 N7 133.45(11) 4_655 . ?
O1 Sm1 N7 133.45(11) . . ?
O1 Sm1 N1 71.56(14) 4_655 . ?
O1 Sm1 N1 71.56(14) . . ?
N5 Sm1 O1 74.08(17) 4_655 4_655 ?
N5 Sm1 O1 124.38(18) 4_655 . ?
N5 Sm1 O1 124.38(18) . 4_655 ?
N5 Sm1 O1 74.08(17) . . ?
N5 Sm1 N5 72.1(3) . 4_655 ?
N5 Sm1 N7 69.2(2) . . ?
N5 Sm1 N7 69.2(2) 4_655 . ?
N5 Sm1 N1 142.28(15) 4_655 . ?
N5 Sm1 N1 142.28(15) . . ?
N7 Sm1 N1 128.1(3) . . ?
N3 Sm1 O1 138.97(17) . . ?
N3 Sm1 O1 83.54(16) . 4_655 ?
N3 Sm1 O1 83.54(16) 4_655 . ?
N3 Sm1 O1 138.98(17) 4_655 4_655 ?
N3 Sm1 N5 140.35(16) . . ?
N3 Sm1 N5 93.13(15) 4_655 . ?
N3 Sm1 N5 93.14(15) . 4_655 ?
N3 Sm1 N5 140.35(16) 4_655 4_655 ?
N3 Sm1 N7 71.2(2) 4_655 . ?
N3 Sm1 N7 71.2(2) . . ?
N3 Sm1 N1 68.13(18) . . ?
N3 Sm1 N1 68.13(18) 4_655 . ?
N3 Sm1 N3 74.9(3) 4_655 . ?
C16 O1 Sm1 120.2(4) . . ?
C13 O1 Sm1 130.2(4) . . ?
C13 O1 C16 108.6(5) . . ?
N6 N5 Sm1 124.5(4) . . ?
C7 N5 Sm1 130.0(5) . . ?
C7 N5 N6 105.5(6) . . ?
N3 N4 B1 122.8(6) . . ?
C6 N4 N3 109.7(5) . . ?
C6 N4 B1 127.3(6) . . ?
N8 N7 Sm1 125.2(6) . . ?
C10 N7 Sm1 128.9(7) . . ?
C10 N7 N8 105.9(6) . . ?
N5 N6 B2 122.7(6) . . ?
C9 N6 N5 110.1(5) . . ?
C9 N6 B2 127.1(6) . . ?
N1 N2 B1 122.4(7) . . ?
C3 N2 N1 110.0(7) . . ?
C3 N2 B1 127.6(8) . . ?
N2 N1 Sm1 122.9(5) . . ?
C1 N1 Sm1 132.2(6) . . ?
C1 N1 N2 104.9(7) . . ?
N4 N3 Sm1 124.0(4) . . ?
C4 N3 Sm1 127.0(5) . . ?
C4 N3 N4 106.4(6) . . ?
N7 N8 B2 120.8(8) . . ?
C12 N8 N7 111.0(8) . . ?
C12 N8 B2 128.2(9) . . ?
H14A C14 H14B 109.1 . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C15 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
C15 C14 C13 103.1(7) . . ?
N8 C12 H12 126.2 . . ?
N8 C12 C11 107.6(11) . . ?
C11 C12 H12 126.2 . . ?
C7 C8 H8 128.0 . . ?
C9 C8 H8 128.0 . . ?
C9 C8 C7 104.0(6) . . ?
C12 C11 H11 127.7 . . ?
C12 C11 C10 104.7(11) . . ?
C10 C11 H11 127.7 . . ?
N5 C7 C8 111.0(6) . . ?
N5 C7 H7 124.5 . . ?
C8 C7 H7 124.5 . . ?
O1 C16 H16A 110.5 . . ?
O1 C16 H16B 110.5 . . ?
O1 C16 C15 106.2(6) . . ?
H16A C16 H16B 108.7 . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
C6 C5 H5 128.0 . . ?
C6 C5 C4 104.0(6) . . ?
C4 C5 H5 128.0 . . ?
N4 C6 C5 108.7(6) . . ?
N4 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
O1 C13 C14 106.7(6) . . ?
O1 C13 H13A 110.4 . . ?
O1 C13 H13B 110.4 . . ?
C14 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N1 C1 H1 123.5 . . ?
N1 C1 C2 113.0(9) . . ?
C2 C1 H1 123.5 . . ?
C14 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C16 C15 C14 102.3(6) . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C1 C2 H2 128.3 . . ?
C3 C2 C1 103.3(8) . . ?
C3 C2 H2 128.3 . . ?
N6 C9 C8 109.3(6) . . ?
N6 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
N2 C3 C2 108.9(8) . . ?
N2 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
N3 C4 C5 111.2(6) . . ?
N3 C4 H4 124.4 . . ?
C5 C4 H4 124.4 . . ?
N7 C10 C11 110.8(10) . . ?
N7 C10 H10 124.6 . . ?
C11 C10 H10 124.6 . . ?
N4 B1 N4 109.5(7) 4_655 . ?
N4 B1 H1A 108.9 4_655 . ?
N4 B1 H1A 108.9 . . ?
N2 B1 N4 110.3(5) . . ?
N2 B1 N4 110.3(5) . 4_655 ?
N2 B1 H1A 108.9 . . ?
N6 B2 N6 110.4(8) 4_655 . ?
N6 B2 H2A 108.4 . . ?
N6 B2 H2A 108.4 4_655 . ?
N8 B2 N6 110.5(6) . 4_655 ?
N8 B2 N6 110.5(6) . . ?
N8 B2 H2A 108.4 . . ?
C17 O2 C17 106.2(13) 4_655 . ?
O2 C17 H17A 110.0 . . ?
O2 C17 H17B 110.0 . . ?
O2 C17 C18 108.3(10) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C17 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C18 C18 C17 104.9(6) 4_655 . ?
C18 C18 H18A 110.8 4_655 . ?
C18 C18 H18B 110.8 4_655 . ?
H18A C18 H18B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C16 C15 -149.5(5) . . . . ?
Sm1 O1 C13 C14 170.7(4) . . . . ?
Sm1 N5 N6 C9 179.0(4) . . . . ?
Sm1 N5 N6 B2 -4.3(9) . . . . ?
Sm1 N5 C7 C8 -179.5(5) . . . . ?
Sm1 N7 N8 C12 180.000(5) . . . . ?
Sm1 N7 N8 B2 0.000(5) . . . . ?
Sm1 N7 C10 C11 180.000(5) . . . . ?
Sm1 N1 C1 C2 180.000(2) . . . . ?
Sm1 N3 C4 C5 161.5(5) . . . . ?
O1 C16 C15 C14 -34.1(9) . . . . ?
N5 N6 C9 C8 0.6(8) . . . . ?
N5 N6 B2 N6 62.8(10) . . . 4_655 ?
N5 N6 B2 N8 -59.8(9) . . . . ?
N4 N3 C4 C5 -0.8(8) . . . . ?
N7 N8 C12 C11 0.000(5) . . . . ?
N7 N8 B2 N6 61.3(6) . . . . ?
N7 N8 B2 N6 -61.3(6) . . . 4_655 ?
N6 N5 C7 C8 -0.7(8) . . . . ?
N2 N1 C1 C2 0.000(3) . . . . ?
N1 N2 C3 C2 0.000(3) . . . . ?
N1 N2 B1 N4 60.5(5) . . . 4_655 ?
N1 N2 B1 N4 -60.5(5) . . . . ?
N1 C1 C2 C3 0.000(3) . . . . ?
N3 N4 C6 C5 -0.1(7) . . . . ?
N3 N4 B1 N4 -67.9(9) . . . 4_655 ?
N3 N4 B1 N2 53.6(8) . . . . ?
N8 N7 C10 C11 0.000(5) . . . . ?
N8 C12 C11 C10 0.000(6) . . . . ?
C12 N8 B2 N6 -118.7(6) . . . . ?
C12 N8 B2 N6 118.7(6) . . . 4_655 ?
C12 C11 C10 N7 0.000(5) . . . . ?
C7 N5 N6 C9 0.1(8) . . . . ?
C7 N5 N6 B2 176.8(7) . . . . ?
C7 C8 C9 N6 -1.0(8) . . . . ?
C16 O1 C13 C14 2.8(8) . . . . ?
C6 N4 N3 Sm1 -162.4(4) . . . . ?
C6 N4 N3 C4 0.6(7) . . . . ?
C6 N4 B1 N4 107.8(7) . . . 4_655 ?
C6 N4 B1 N2 -130.7(7) . . . . ?
C6 C5 C4 N3 0.7(8) . . . . ?
C13 O1 C16 C15 19.8(8) . . . . ?
C13 C14 C15 C16 34.8(9) . . . . ?
C1 C2 C3 N2 0.000(2) . . . . ?
C15 C14 C13 O1 -23.8(9) . . . . ?
C9 N6 B2 N6 -121.0(7) . . . 4_655 ?
C9 N6 B2 N8 116.3(8) . . . . ?
C9 C8 C7 N5 1.1(9) . . . . ?
C3 N2 N1 Sm1 180.000(1) . . . . ?
C3 N2 N1 C1 0.000(3) . . . . ?
C3 N2 B1 N4 119.5(5) . . . . ?
C3 N2 B1 N4 -119.5(5) . . . 4_655 ?
C4 C5 C6 N4 -0.3(7) . . . . ?
C10 N7 N8 C12 0.000(5) . . . . ?
C10 N7 N8 B2 180.000(5) . . . . ?
B1 N4 N3 Sm1 13.9(8) . . . . ?
B1 N4 N3 C4 176.9(6) . . . . ?
B1 N4 C6 C5 -176.3(6) . . . . ?
B1 N2 N1 Sm1 0.000(2) . . . . ?
B1 N2 N1 C1 180.000(3) . . . . ?
B1 N2 C3 C2 180.000(2) . . . . ?
B2 N6 C9 C8 -175.9(7) . . . . ?
B2 N8 C12 C11 180.000(6) . . . . ?
O2 C17 C18 C18 -16.3(12) . . . 4_655 ?
C17 O2 C17 C18 26.9(19) 4_655 . . . ?

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

data_Y_pz_YTp2pz
_database_code_depnum_ccdc_archive 'CCDC 2347960'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
#mo_tc8_4a_ykc8_hex_150k_0m_5
_audit_creation_date             2022-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT029_Y_pz_YTp2pz         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.378 Why?  
RESPONSE: The integration and refinement output shows the completness to be
approximately 90%. It's unclear where this value is coming from.
;

_vrf_PLAT911_Y_pz_YTp2pz         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        615 Report
RESPONSE: The dataset if from a multiple crystal which was process as a 3 component
twin and some data have been rejected as part of the processing.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H23 B2 N14 Y'
_chemical_formula_sum            'C21 H23 B2 N14 Y'
_chemical_formula_weight         582.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.007(3)
_cell_length_b                   9.3117(17)
_cell_length_c                   21.482(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.332(7)
_cell_angle_gamma                90
_cell_volume                     2586.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.23
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.745375
_exptl_absorpt_correction_T_min  0.324899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1162 before and 0.0633 after correction.
 
For component 2:
 wR2(int) was 0.1434 before and 0.0652 after correction.
 
For component 3:
 wR2(int) was 0.1233 before and 0.0650 after correction.
 The Ratio of minimum to maximum transmission is 0.43.

Final HKLF 4 output contains 19829 reflections, Rint = 0.1446
 (5791 with I > 3sig(I), Rint = 0.1087)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_av_unetI/netI     0.1373
_diffrn_reflns_Laue_measured_fraction_full 0.92
_diffrn_reflns_Laue_measured_fraction_max 0.92
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         1.908
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.378
_diffrn_measured_fraction_theta_max 0.352
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3296
_reflns_number_total             4885
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     407
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0842
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2119
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.439(10)
 0.369(4) 0.192(9)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 B2(H2A), B1(H1A)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3), C11(H11), C9(H9), C1(H1), C15(H15), C18(H18), C16(H16),
 C20(H20), C8(H8), C10(H10), C6(H6), C17(H17), C21(H21), C5(H5), C13(H13),
 C4(H4), C19(H19), C2(H2), C14(H14), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.24047(11) 0.59026(16) 0.66126(6) 0.0144(4) Uani 1 1 d . . . . .
N8 N 0.2590(10) 0.2275(13) 0.6745(5) 0.023(3) Uani 1 1 d . . . . .
N11 N 0.4154(10) 0.6641(13) 0.6432(5) 0.021(3) Uani 1 1 d . . . . .
N13 N 0.2607(10) 0.5106(12) 0.5511(5) 0.018(3) Uani 1 1 d . . . . .
N9 N 0.2053(10) 0.7951(12) 0.5880(5) 0.017(3) Uani 1 1 d . . . . .
N14 N 0.3208(9) 0.5818(12) 0.5134(5) 0.017(2) Uani 1 1 d . . . . .
N2 N 0.2753(10) 0.7572(12) 0.7401(5) 0.021(3) Uani 1 1 d . . . . .
N6 N 0.0749(10) 0.3151(12) 0.6416(5) 0.017(3) Uani 1 1 d . . . . .
N10 N 0.2650(9) 0.8276(12) 0.5407(5) 0.018(3) Uani 1 1 d . . . . .
N5 N 0.0838(10) 0.4581(11) 0.6271(5) 0.016(2) Uani 1 1 d . . . . .
N3 N 0.1882(10) 0.4607(12) 0.7567(5) 0.018(3) Uani 1 1 d . . . . .
N1 N 0.1711(10) 0.7695(11) 0.7243(5) 0.017(2) Uani 1 1 d . . . . .
N7 N 0.3163(10) 0.3480(12) 0.6645(5) 0.018(3) Uani 1 1 d . . . . .
N4 N 0.1510(10) 0.3229(12) 0.7534(5) 0.019(3) Uani 1 1 d . . . . .
N12 N 0.4382(10) 0.7315(12) 0.5897(5) 0.021(3) Uani 1 1 d . . . . .
C12 C 0.3149(13) 0.1114(17) 0.6634(7) 0.029(3) Uani 1 1 d . . . . .
H12 H 0.293131 0.014785 0.667387 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3021(13) 0.8435(16) 0.7888(7) 0.028(4) Uani 1 1 d . . . . .
H3 H 0.370460 0.856063 0.808706 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4081(15) 0.1531(18) 0.6456(7) 0.035(4) Uani 1 1 d . . . . .
H11 H 0.462597 0.093478 0.634660 0.042 Uiso 1 1 calc R U . . .
C9 C -0.0065(12) 0.2579(16) 0.6059(6) 0.022(3) Uani 1 1 d . . . . .
H9 H -0.028074 0.160543 0.607087 0.026 Uiso 1 1 calc R U . . .
C1 C 0.1353(13) 0.8586(15) 0.7646(6) 0.022(3) Uani 1 1 d . . . . .
H1 H 0.064342 0.882530 0.765021 0.026 Uiso 1 1 calc R U . . .
C15 C 0.2247(12) 0.9399(14) 0.5085(7) 0.021(3) Uani 1 1 d . . . . .
H15 H 0.251936 0.982070 0.473522 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5314(13) 0.7941(17) 0.6001(8) 0.030(4) Uani 1 1 d . . . . .
H18 H 0.564159 0.848367 0.570461 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4965(12) 0.6879(17) 0.6843(7) 0.027(3) Uani 1 1 d . . . . .
H16 H 0.502144 0.653811 0.726256 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2759(13) 0.3750(16) 0.4658(7) 0.026(4) Uani 1 1 d . . . . .
H20 H 0.267674 0.298633 0.436349 0.032 Uiso 1 1 calc R U . . .
C8 C -0.0537(13) 0.3628(16) 0.5672(6) 0.024(3) Uani 1 1 d . . . . .
H8 H -0.112403 0.353578 0.536954 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4052(13) 0.3042(17) 0.6472(7) 0.026(3) Uani 1 1 d . . . . .
H10 H 0.459367 0.365565 0.637309 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1221(12) 0.2856(16) 0.8094(6) 0.020(3) Uani 1 1 d . . . . .
H6 H 0.094387 0.194801 0.818977 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5715(13) 0.7666(17) 0.6606(8) 0.033(4) Uani 1 1 d . . . . .
H17 H 0.636505 0.795705 0.681195 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3334(13) 0.5029(16) 0.4622(6) 0.027(4) Uani 1 1 d . . . . .
H21 H 0.373588 0.528664 0.429587 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1381(12) 0.3959(16) 0.8499(6) 0.024(3) Uani 1 1 d . . . . .
H5 H 0.123000 0.399685 0.892184 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1282(12) 0.8906(15) 0.5824(7) 0.021(3) Uani 1 1 d . . . . .
H13 H 0.073770 0.893849 0.608413 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1822(12) 0.5045(16) 0.8156(6) 0.020(3) Uani 1 1 d . . . . .
H4 H 0.204440 0.595567 0.831917 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2348(12) 0.3869(15) 0.5217(7) 0.022(3) Uani 1 1 d . . . . .
H19 H 0.192653 0.315482 0.537753 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2146(13) 0.9123(16) 0.8059(6) 0.028(3) Uani 1 1 d . . . . .
H2 H 0.210422 0.980383 0.838499 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1387(12) 0.9849(16) 0.5331(7) 0.024(3) Uani 1 1 d . . . . .
H14 H 0.095184 1.063467 0.519689 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0059(11) 0.4868(16) 0.5830(6) 0.019(3) Uani 1 1 d . . . . .
H7 H -0.007707 0.578754 0.564762 0.023 Uiso 1 1 calc R U . . .
B2 B 0.3600(15) 0.7359(18) 0.5296(8) 0.022(3) Uani 1 1 d . . . . .
H2A H 0.396260 0.778898 0.491853 0.027 Uiso 1 1 calc R U . . .
B1 B 0.1481(14) 0.2381(18) 0.6920(7) 0.021(3) Uani 1 1 d . . . . .
H1A H 0.119615 0.133286 0.698963 0.025 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
Y1 N11 2.448(12) . ?
Y1 N13 2.521(10) . ?
Y1 N9 2.484(11) . ?
Y1 N2 2.307(11) . ?
Y1 N5 2.424(12) . ?
Y1 N3 2.535(11) . ?
Y1 N1 2.389(11) . ?
Y1 N7 2.460(11) . ?
N8 N7 1.377(17) . ?
N8 C12 1.339(19) . ?
N8 B1 1.53(2) . ?
N11 N12 1.370(15) . ?
N11 C16 1.318(19) . ?
N13 N14 1.359(15) . ?
N13 C19 1.339(17) . ?
N9 N10 1.379(14) . ?
N9 C13 1.335(18) . ?
N14 C21 1.347(16) . ?
N14 B2 1.55(2) . ?
N2 N1 1.365(17) . ?
N2 C3 1.335(17) . ?
N6 N5 1.374(15) . ?
N6 C9 1.347(19) . ?
N6 B1 1.54(2) . ?
N10 C15 1.329(17) . ?
N10 B2 1.54(2) . ?
N5 C7 1.336(18) . ?
N3 N4 1.371(16) . ?
N3 C4 1.340(16) . ?
N1 C1 1.320(16) . ?
N7 C10 1.317(19) . ?
N4 C6 1.345(16) . ?
N4 B1 1.534(19) . ?
N12 C18 1.34(2) . ?
N12 B2 1.55(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.37(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.39(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.41(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.38(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.38(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.36(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.37(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.36(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.41(2) . ?
C20 C19 1.37(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.41(2) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.35(2) . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.41(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(19) . ?
C4 H4 0.9500 . ?
C19 H19 0.9500 . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
B2 H2A 1.0600 . ?
B1 H1A 1.0600 . ?

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
N11 Y1 N13 74.9(4) . . ?
N11 Y1 N9 78.1(4) . . ?
N11 Y1 N3 126.7(4) . . ?
N11 Y1 N7 83.4(4) . . ?
N13 Y1 N3 133.2(4) . . ?
N9 Y1 N13 70.2(3) . . ?
N9 Y1 N3 146.2(4) . . ?
N2 Y1 N11 79.4(4) . . ?
N2 Y1 N13 148.8(4) . . ?
N2 Y1 N9 87.5(4) . . ?
N2 Y1 N5 130.9(4) . . ?
N2 Y1 N3 77.0(4) . . ?
N2 Y1 N1 33.7(4) . . ?
N2 Y1 N7 123.5(4) . . ?
N5 Y1 N11 149.3(4) . . ?
N5 Y1 N13 74.8(4) . . ?
N5 Y1 N9 96.2(4) . . ?
N5 Y1 N3 73.2(4) . . ?
N5 Y1 N7 82.2(4) . . ?
N1 Y1 N11 108.0(4) . . ?
N1 Y1 N13 145.4(4) . . ?
N1 Y1 N9 76.6(4) . . ?
N1 Y1 N5 99.7(4) . . ?
N1 Y1 N3 73.9(4) . . ?
N1 Y1 N7 143.2(4) . . ?
N7 Y1 N13 71.0(4) . . ?
N7 Y1 N9 140.1(3) . . ?
N7 Y1 N3 71.5(4) . . ?
N7 N8 B1 121.8(12) . . ?
C12 N8 N7 108.4(13) . . ?
C12 N8 B1 129.7(13) . . ?
N12 N11 Y1 123.5(9) . . ?
C16 N11 Y1 129.1(10) . . ?
C16 N11 N12 104.6(12) . . ?
N14 N13 Y1 122.9(8) . . ?
C19 N13 Y1 130.4(9) . . ?
C19 N13 N14 105.7(11) . . ?
N10 N9 Y1 123.8(8) . . ?
C13 N9 Y1 130.7(9) . . ?
C13 N9 N10 105.5(11) . . ?
N13 N14 B2 121.0(10) . . ?
C21 N14 N13 110.5(12) . . ?
C21 N14 B2 128.4(12) . . ?
N1 N2 Y1 76.4(7) . . ?
C3 N2 Y1 174.0(12) . . ?
C3 N2 N1 108.1(12) . . ?
N5 N6 B1 123.3(12) . . ?
C9 N6 N5 109.6(12) . . ?
C9 N6 B1 127.1(12) . . ?
N9 N10 B2 121.3(11) . . ?
C15 N10 N9 109.5(12) . . ?
C15 N10 B2 129.2(12) . . ?
N6 N5 Y1 120.8(9) . . ?
C7 N5 Y1 131.2(9) . . ?
C7 N5 N6 106.1(12) . . ?
N4 N3 Y1 121.9(7) . . ?
C4 N3 Y1 131.9(9) . . ?
C4 N3 N4 106.0(11) . . ?
N2 N1 Y1 69.9(6) . . ?
C1 N1 Y1 173.5(9) . . ?
C1 N1 N2 107.6(12) . . ?
N8 N7 Y1 121.9(9) . . ?
C10 N7 Y1 129.6(10) . . ?
C10 N7 N8 107.4(12) . . ?
N3 N4 B1 120.1(11) . . ?
C6 N4 N3 109.2(11) . . ?
C6 N4 B1 130.8(12) . . ?
N11 N12 B2 121.8(12) . . ?
C18 N12 N11 109.6(12) . . ?
C18 N12 B2 128.5(13) . . ?
N8 C12 H12 125.2 . . ?
N8 C12 C11 109.7(15) . . ?
C11 C12 H12 125.2 . . ?
N2 C3 H3 125.3 . . ?
N2 C3 C2 109.5(15) . . ?
C2 C3 H3 125.3 . . ?
C12 C11 H11 127.8 . . ?
C12 C11 C10 104.4(15) . . ?
C10 C11 H11 127.8 . . ?
N6 C9 H9 125.3 . . ?
N6 C9 C8 109.4(13) . . ?
C8 C9 H9 125.3 . . ?
N1 C1 H1 124.6 . . ?
N1 C1 C2 110.9(15) . . ?
C2 C1 H1 124.6 . . ?
N10 C15 H15 125.2 . . ?
N10 C15 C14 109.6(13) . . ?
C14 C15 H15 125.2 . . ?
N12 C18 H18 125.7 . . ?
N12 C18 C17 108.6(14) . . ?
C17 C18 H18 125.7 . . ?
N11 C16 H16 123.4 . . ?
N11 C16 C17 113.1(14) . . ?
C17 C16 H16 123.4 . . ?
C21 C20 H20 128.1 . . ?
C19 C20 H20 128.1 . . ?
C19 C20 C21 103.9(13) . . ?
C9 C8 H8 128.1 . . ?
C9 C8 C7 103.8(14) . . ?
C7 C8 H8 128.1 . . ?
N7 C10 C11 110.1(15) . . ?
N7 C10 H10 125.0 . . ?
C11 C10 H10 125.0 . . ?
N4 C6 H6 125.0 . . ?
N4 C6 C5 110.0(13) . . ?
C5 C6 H6 125.0 . . ?
C18 C17 H17 128.0 . . ?
C16 C17 C18 104.0(15) . . ?
C16 C17 H17 128.0 . . ?
N14 C21 C20 107.6(13) . . ?
N14 C21 H21 126.2 . . ?
C20 C21 H21 126.2 . . ?
C6 C5 H5 127.7 . . ?
C6 C5 C4 104.6(12) . . ?
C4 C5 H5 127.7 . . ?
N9 C13 H13 124.7 . . ?
N9 C13 C14 110.6(13) . . ?
C14 C13 H13 124.7 . . ?
N3 C4 C5 110.2(13) . . ?
N3 C4 H4 124.9 . . ?
C5 C4 H4 124.9 . . ?
N13 C19 C20 112.3(14) . . ?
N13 C19 H19 123.9 . . ?
C20 C19 H19 123.9 . . ?
C3 C2 H2 128.1 . . ?
C1 C2 C3 103.8(13) . . ?
C1 C2 H2 128.1 . . ?
C15 C14 C13 104.8(13) . . ?
C15 C14 H14 127.6 . . ?
C13 C14 H14 127.6 . . ?
N5 C7 C8 111.1(13) . . ?
N5 C7 H7 124.4 . . ?
C8 C7 H7 124.4 . . ?
N14 B2 N12 109.3(11) . . ?
N14 B2 H2A 109.9 . . ?
N10 B2 N14 107.3(13) . . ?
N10 B2 N12 110.4(11) . . ?
N10 B2 H2A 109.9 . . ?
N12 B2 H2A 109.9 . . ?
N8 B1 N6 112.5(12) . . ?
N8 B1 N4 108.1(13) . . ?
N8 B1 H1A 109.2 . . ?
N6 B1 H1A 109.2 . . ?
N4 B1 N6 108.7(12) . . ?
N4 B1 H1A 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N11 N12 C18 162.5(9) . . . . ?
Y1 N11 N12 B2 -14.4(16) . . . . ?
Y1 N11 C16 C17 -161.9(10) . . . . ?
Y1 N13 N14 C21 168.5(9) . . . . ?
Y1 N13 N14 B2 -14.7(17) . . . . ?
Y1 N13 C19 C20 -168.6(10) . . . . ?
Y1 N9 N10 C15 178.0(9) . . . . ?
Y1 N9 N10 B2 0.3(17) . . . . ?
Y1 N9 C13 C14 -178.3(10) . . . . ?
Y1 N2 N1 C1 173.7(9) . . . . ?
Y1 N5 C7 C8 163.2(9) . . . . ?
Y1 N3 N4 C6 -175.2(9) . . . . ?
Y1 N3 N4 B1 4.9(17) . . . . ?
Y1 N3 C4 C5 173.6(10) . . . . ?
Y1 N7 C10 C11 -168.4(10) . . . . ?
N8 N7 C10 C11 -0.1(16) . . . . ?
N8 C12 C11 C10 0.5(18) . . . . ?
N11 N12 C18 C17 0.8(16) . . . . ?
N11 N12 B2 N14 -50.8(16) . . . . ?
N11 N12 B2 N10 67.0(16) . . . . ?
N11 C16 C17 C18 0.8(19) . . . . ?
N13 N14 C21 C20 1.8(17) . . . . ?
N13 N14 B2 N10 -52.5(16) . . . . ?
N13 N14 B2 N12 67.3(16) . . . . ?
N9 N10 C15 C14 0.2(17) . . . . ?
N9 N10 B2 N14 61.4(16) . . . . ?
N9 N10 B2 N12 -57.6(17) . . . . ?
N9 C13 C14 C15 1.2(17) . . . . ?
N14 N13 C19 C20 -0.1(16) . . . . ?
N2 N1 C1 C2 2.8(15) . . . . ?
N2 C3 C2 C1 0.8(17) . . . . ?
N6 N5 C7 C8 -1.2(15) . . . . ?
N6 C9 C8 C7 -0.3(15) . . . . ?
N10 N9 C13 C14 -1.0(16) . . . . ?
N10 C15 C14 C13 -0.8(17) . . . . ?
N5 N6 C9 C8 -0.4(15) . . . . ?
N5 N6 B1 N8 -66.5(16) . . . . ?
N5 N6 B1 N4 53.1(17) . . . . ?
N3 N4 C6 C5 0.6(17) . . . . ?
N3 N4 B1 N8 59.4(17) . . . . ?
N3 N4 B1 N6 -62.9(17) . . . . ?
N1 N2 C3 C2 0.8(16) . . . . ?
N1 C1 C2 C3 -2.2(17) . . . . ?
N7 N8 C12 C11 -0.6(16) . . . . ?
N7 N8 B1 N6 60.5(16) . . . . ?
N7 N8 B1 N4 -59.5(16) . . . . ?
N4 N3 C4 C5 -1.7(16) . . . . ?
N4 C6 C5 C4 -1.6(17) . . . . ?
N12 N11 C16 C17 -0.4(17) . . . . ?
N12 C18 C17 C16 -0.9(17) . . . . ?
C12 N8 N7 Y1 169.8(9) . . . . ?
C12 N8 N7 C10 0.4(15) . . . . ?
C12 N8 B1 N6 -116.2(16) . . . . ?
C12 N8 B1 N4 123.9(15) . . . . ?
C12 C11 C10 N7 -0.3(18) . . . . ?
C3 N2 N1 Y1 -175.9(11) . . . . ?
C3 N2 N1 C1 -2.2(15) . . . . ?
C9 N6 N5 Y1 -165.5(8) . . . . ?
C9 N6 N5 C7 0.9(14) . . . . ?
C9 N6 B1 N8 114.5(15) . . . . ?
C9 N6 B1 N4 -125.9(14) . . . . ?
C9 C8 C7 N5 0.9(16) . . . . ?
C15 N10 B2 N14 -115.8(15) . . . . ?
C15 N10 B2 N12 125.1(15) . . . . ?
C18 N12 B2 N14 132.9(14) . . . . ?
C18 N12 B2 N10 -109.3(16) . . . . ?
C16 N11 N12 C18 -0.3(15) . . . . ?
C16 N11 N12 B2 -177.2(12) . . . . ?
C6 N4 B1 N8 -120.4(16) . . . . ?
C6 N4 B1 N6 117.3(16) . . . . ?
C6 C5 C4 N3 2.1(18) . . . . ?
C21 N14 B2 N10 123.7(15) . . . . ?
C21 N14 B2 N12 -116.6(15) . . . . ?
C21 C20 C19 N13 1.1(17) . . . . ?
C13 N9 N10 C15 0.5(15) . . . . ?
C13 N9 N10 B2 -177.2(13) . . . . ?
C4 N3 N4 C6 0.7(16) . . . . ?
C4 N3 N4 B1 -179.1(13) . . . . ?
C19 N13 N14 C21 -1.1(16) . . . . ?
C19 N13 N14 B2 175.7(12) . . . . ?
C19 C20 C21 N14 -1.7(17) . . . . ?
B2 N14 C21 C20 -174.7(13) . . . . ?
B2 N10 C15 C14 177.7(14) . . . . ?
B2 N12 C18 C17 177.4(13) . . . . ?
B1 N8 N7 Y1 -7.5(16) . . . . ?
B1 N8 N7 C10 -176.9(12) . . . . ?
B1 N8 C12 C11 176.4(14) . . . . ?
B1 N6 N5 Y1 15.4(15) . . . . ?
B1 N6 N5 C7 -178.2(12) . . . . ?
B1 N6 C9 C8 178.8(12) . . . . ?
B1 N4 C6 C5 -179.5(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.439(10)
2 0.369(4)
3 0.192(9)

###END of CIF Y_pz_YTp2pz
####################################################################### 
# 
# 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_4_Sm_Sm5Tp6_u_OH9
_database_code_depnum_ccdc_archive 'CCDC 2347959'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
#2023ncs0264r1s
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_RINTA01_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;
_vrf_PLAT029_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.871 Why?  
RESPONSE: The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;

_vrf_PLAT084_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;

_vrf_PLAT201_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......        210 Report
RESPONSE: The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;
_vrf_PLAT602_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: There are significant solvent accessible voids in the structure (20%)
with a calculated electron content of 82 electrons per unit cell. However, given the 
general quality of the dataset and the very minor improvement on the refinement
the mask was not used.
;
_vrf_PLAT971_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: Check Calcd Resid. Dens.  0.87Ang From Sm5             9.93 eA-3  
RESPONSE:  The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;
_vrf_PLAT972_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: Check Calcd Resid. Dens.  0.99Ang From Sm7            -5.59 eA-3  
RESPONSE:  The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;
_vrf_PLAT973_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: Check Calcd Positive Resid. Density on       Sm4       5.08 eA-3  
RESPONSE:  The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;
_vrf_PLAT020_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.237 Report
RESPONSE: The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;
_vrf_PLAT082_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;
_vrf_PLAT097_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       8.55 eA-3  
RESPONSE: The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;
_vrf_PLAT342_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04833 Ang.  
RESPONSE: The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;
_vrf_PLAT420_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5       .     Please Check 
RESPONSE: OH hydrogens were only included in the model for some oxygen atoms
where they could sensibly be geometrically places. Those not included in the
model explicitly are counted in the unit cell contents and all values 
derived from this. All O atoms are required to be OH for charge balance.
;
_vrf_PLAT911_4_Sm_Sm5Tp6_u_OH9   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       4116 Report
RESPONSE: The crystals showed significant radiation damage and several data collections were 
attempted by the NCS. This dataset was collected with the high angle data collected first 
and the low angle data are more affected by damage. The damage means that the quality and 
completeness of the data is affected, resulting in high Rint, low completeness, high R-factors
and residual electron density peaks. However the connectivity is clear and the structure
sensible. Isotropic displacement parameters have been retained for all non-Sm atoms,
distance restraints have been applied to the Tp ligands. 
;
# end Validation Reply Form



_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H69 B6 N36 O9 Sm5'
_chemical_formula_sum            'C54 H69 B6 N36 O9 Sm5'
_chemical_formula_weight         2183.06
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'TC 10_9b Sm(Tp)2(u-OH)_x2_hex'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5313(5)
_cell_length_b                   39.6991(18)
_cell_length_c                   27.9152(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.905(3)
_cell_angle_gamma                90
_cell_volume                     17618.8(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10186
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2760
_cell_measurement_theta_min      2.7590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8456
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2366
_diffrn_reflns_av_unetI/netI     0.2176
_diffrn_reflns_Laue_measured_fraction_full 0.871
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            87712
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.933
_diffrn_reflns_theta_min         2.768
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 175.00   0.50   30.00    --  109.75  90.00  16.00  152
  2  ω     37.00  93.00   0.50   30.00    --  109.75 -90.00 -97.00  112
  3  ω     37.00  71.00   0.50   30.00    --  109.75 -77.00  90.00   68
  4  ω     37.00  71.00   0.50   30.00    --  109.75 -77.00 -30.00   68
  5  ω     37.00  93.00   0.50   30.00    --  109.75 -95.00 -30.00  112
  6  ω    104.00 132.00   0.50   30.00    --  109.75  15.00-180.00   56
  7  ω     37.00  71.00   0.50   30.00    --  109.75 -77.00-120.00   68
  8  ω     37.00  93.00   0.50   30.00    --  109.75 -95.00  90.00  112
  9  ω    104.00 132.00   0.50   30.00    --  109.75  15.00 150.00   56
 10  ω     37.00  71.00   0.50   30.00    --  109.75 -77.00  30.00   68
 11  ω     37.00  71.00   0.50   30.00    --  109.75 -77.00  60.00   68
 12  ω    104.00 132.00   0.50   30.00    --  109.75  15.00   0.00   56
 13  ω    -13.00  71.00   0.50    5.00    --   45.30 -90.00 -97.00  168
 14  ω    -27.00  41.00   0.50    5.00    --   45.30 -57.00 -90.00  136
 15  ω    -30.00  15.00   0.50    5.00    --   45.30 -38.00 150.00   90
 16  ω    -30.00  15.00   0.50    5.00    --   45.30 -38.00-180.00   90
 17  ω     39.00 123.00   0.50    5.00    --   45.30  19.00 120.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0128281000
_diffrn_orient_matrix_UB_12      0.0268025000
_diffrn_orient_matrix_UB_13      -0.0370774000
_diffrn_orient_matrix_UB_21      0.0646104000
_diffrn_orient_matrix_UB_22      -0.0229524000
_diffrn_orient_matrix_UB_23      -0.0145073000
_diffrn_orient_matrix_UB_31      -0.0712732000
_diffrn_orient_matrix_UB_32      -0.0160985000
_diffrn_orient_matrix_UB_33      -0.0412484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16092
_reflns_number_total             31093
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         8.552
_refine_diff_density_min         -4.530
_refine_diff_density_rms         0.615
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         31093
_refine_ls_number_restraints     2640
_refine_ls_R_factor_all          0.2706
_refine_ls_R_factor_gt           0.1792
_refine_ls_restrained_S_all      1.336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4017
_refine_ls_wR_factor_ref         0.4614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C101-C100 \\sim C102-C101 \\sim C98-C97 \\sim C99-C98 \\sim C93-C92 \\sim
C92-C91 \\sim C74-C73 \\sim C75-
 C74 \\sim C80-C79 \\sim C81-C80 \\sim C68-C67 \\sim C69-C68 \\sim C71-C70
\\sim C72-C71 \\sim C66-C65 ~
 C65-C64 \\sim C77-C76 \\sim C78-C77 \\sim C95-C94 \\sim C96-C95 \\sim
C107-C106 \\sim C108-C107 \\sim C62-
 C61 \\sim C63-C62 \\sim C104-C103 \\sim C105-C104 \\sim C56-C55 \\sim C57-C56
\\sim C89-C88 \\sim C90-C89
 \\sim C83-C82 \\sim C84-C83 \\sim C86-C85 \\sim C87-C86
 with sigma of 0.02
 N40-C60 \\sim N39-C58 \\sim N48-C72 \\sim N47-C70 \\sim N46-C69 \\sim N45-C67
\\sim N44-C66 \\sim N43-C64
 \\sim N52-C78 \\sim N51-C76 \\sim N50-C75 \\sim N49-C73 \\sim N54-C81 \\sim
N53-C79 \\sim N37-C55 \\sim N38-
 C57 \\sim N42-C63 \\sim N41-C61 \\sim N71-C106 \\sim N72-C108 \\sim N67-C100
\\sim N68-C102 \\sim N59-C88
 \\sim N60-C90 \\sim N69-C103 \\sim N70-C105 \\sim N63-C94 \\sim N64-C96 \\sim
N65-C97 \\sim N66-C99 \\sim N61-
 C91 \\sim N62-C93 \\sim N57-C85 \\sim N58-C87 \\sim N55-C82 \\sim N56-C84
 with sigma of 0.02
 N64-N63 \\sim N66-N65 \\sim N62-N61 \\sim N72-N71 \\sim N70-N69 \\sim N68-N67
\\sim N60-N59 \\sim N58-N57
 \\sim N56-N55 \\sim N50-N49 \\sim N54-N53 \\sim N52-N51 \\sim N46-N45 \\sim
N48-N47 \\sim N44-N43
 with sigma of 0.02
 C39-C38 \\sim C38-C37 \\sim C20-C19 \\sim C21-C20 \\sim C41-C40 \\sim C42-C41
\\sim C44-C43 \\sim C45-C44
 \\sim C53-C52 \\sim C54-C53 \\sim C48-C47 \\sim C47-C46 \\sim C9-C8 \\sim
C8-C7 \\sim C6-C5 \\sim C5-C4 \\sim C23-
 C22 \\sim C24-C23 \\sim C27-C26 \\sim C26-C25 \\sim C15-C14 \\sim C14-C13
\\sim C12-C11 \\sim C11-C10 ~
 C50-C49 \\sim C51-C50 \\sim C35-C34 \\sim C36-C35 \\sim C30-C29 \\sim C29-C28
\\sim C33-C32 \\sim C32-C31
 \\sim C18-C17 \\sim C17-C16 \\sim C2-C1 \\sim C3-C2
 with sigma of 0.02
 N30-C45 \\sim N29-C43 \\sim N27-C40 \\sim N28-C42 \\sim N26-C39 \\sim N25-C37
\\sim N13-C19 \\sim N14-C21
 \\sim N31-C46 \\sim N32-C48 \\sim N19-C28 \\sim N20-C30 \\sim N24-C36 \\sim
N23-C34 \\sim N34-C51 \\sim N33-
 C49 \\sim N12-C18 \\sim N11-C16 \\sim N17-C25 \\sim N18-C27 \\sim N15-C22
\\sim N16-C24 \\sim N22-C33 ~
 N21-C31 \\sim N8-C12 \\sim N7-C10 \\sim N10-C15 \\sim N9-C13 \\sim N6-C9 \\sim
N5-C7 \\sim N4-C6 \\sim N3-C4 ~
 N2-C3 \\sim N1-C1
 with sigma of 0.02
 N8-N7 \\sim N12-N11 \\sim N9-N10 \\sim N4-N3 \\sim N6-N5 \\sim N2-N1 \\sim
N20-N19 \\sim N22-N21 \\sim N24-
 N23 \\sim N28-N27 \\sim N26-N25 \\sim N30-N29 \\sim N14-N13 \\sim N16-N15
\\sim N18-N17 \\sim N32-N31 ~
 N36-N35 \\sim N34-N33
 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 O5(H5), O7(H7), O14(H14A), O15(H15A), B1(H1A), B2(H2A), B3(H3A), B4(H4A),
 B5(H5B), B6(H6A), B7(H7B), B8(H8A), B9(H9A), B10(H10A), B11(H11A), B12(H12A)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5A), C6(H6), C7(H7A), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
 C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77),
  C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84),
 C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92),
  C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99),
 C100(H100), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
 C106(H106), C107(H107), C108(H108)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.92999(10) 0.65794(5) 0.46813(6) 0.0255(4) Uani 1 1 d . . . . .
Sm2 Sm 0.84514(9) 0.63645(5) 0.60975(5) 0.0241(4) Uani 1 1 d . . . . .
Sm3 Sm 0.63767(9) 0.60669(5) 0.54281(5) 0.0257(4) Uani 1 1 d . . . . .
Sm4 Sm 0.81453(9) 0.54547(5) 0.59033(5) 0.0240(4) Uani 1 1 d . . . . .
Sm5 Sm 0.74526(10) 0.56886(5) 0.45855(6) 0.0289(4) Uani 1 1 d . . . . .
Sm6 Sm 0.72159(10) 0.87370(5) 0.55418(5) 0.0282(4) Uani 1 1 d . . . . .
Sm7 Sm 0.64552(10) 0.89373(5) 0.38461(6) 0.0313(4) Uani 1 1 d . . . . .
Sm8 Sm 0.54614(9) 0.81118(5) 0.34845(5) 0.0254(4) Uani 1 1 d . . . . .
Sm9 Sm 0.41916(10) 0.88570(5) 0.36733(6) 0.0266(4) Uani 1 1 d . . . . .
Sm10 Sm 0.47994(9) 0.82028(5) 0.46288(5) 0.0249(4) Uani 1 1 d . . . . .
O1 O 0.8480(16) 0.6104(7) 0.4550(10) 0.045(6) Uiso 1 1 d . . . . .
O2 O 0.8955(13) 0.6570(6) 0.5420(9) 0.033(5) Uiso 1 1 d . . . . .
O3 O 0.6346(12) 0.6034(6) 0.4610(8) 0.027(4) Uiso 1 1 d . . . . .
O4 O 0.8492(13) 0.5364(6) 0.5162(8) 0.030(5) Uiso 1 1 d . . . . .
O5 O 0.7464(11) 0.5907(5) 0.6204(7) 0.021(4) Uiso 1 1 d . . . . .
H5 H 0.731125 0.588411 0.652483 0.032 Uiso 1 1 calc R U . . .
O6 O 0.7097(11) 0.6567(5) 0.5696(7) 0.022(4) Uiso 1 1 d . . . . .
O7 O 0.6810(14) 0.5499(6) 0.5277(9) 0.035(5) Uiso 1 1 d . . . . .
H7 H 0.639809 0.530856 0.521946 0.053 Uiso 1 1 calc R U . . .
O8 O 0.9156(13) 0.5843(6) 0.6203(8) 0.030(5) Uiso 1 1 d . . . . .
O9 O 0.7818(12) 0.6015(6) 0.5360(8) 0.025(4) Uiso 1 1 d . . . . .
O10 O 0.6034(13) 0.8406(6) 0.5178(8) 0.030(5) Uiso 1 1 d . . . . .
O11 O 0.6903(13) 0.8915(6) 0.4721(9) 0.032(5) Uiso 1 1 d . . . . .
O12 O 0.5573(11) 0.7864(5) 0.4248(7) 0.022(4) Uiso 1 1 d . . . . .
O13 O 0.4066(13) 0.8721(6) 0.4425(8) 0.028(5) Uiso 1 1 d . . . . .
O14 O 0.4164(12) 0.8238(5) 0.3677(8) 0.024(4) Uiso 1 1 d . . . . .
H14A H 0.363748 0.811342 0.350995 0.037 Uiso 1 1 calc R U . . .
O15 O 0.5178(13) 0.8687(6) 0.3206(9) 0.033(5) Uiso 1 1 d . . . . .
H15A H 0.506400 0.874465 0.284456 0.049 Uiso 1 1 calc R U . . .
O16 O 0.6771(13) 0.8380(6) 0.3747(8) 0.028(5) Uiso 1 1 d . . . . .
O17 O 0.5259(13) 0.9249(6) 0.3854(8) 0.031(5) Uiso 1 1 d . . . . .
O18 O 0.5486(11) 0.8568(5) 0.4155(7) 0.022(4) Uiso 1 1 d . . . . .
N1 N 0.7929(13) 0.6891(6) 0.4398(7) 0.020(5) Uiso 1 1 d D . . . .
N2 N 0.7622(15) 0.7054(7) 0.3962(9) 0.035(6) Uiso 1 1 d D . . . .
N3 N 0.9484(13) 0.7168(6) 0.4265(8) 0.028(5) Uiso 1 1 d D . . . .
N4 N 0.8949(17) 0.7265(8) 0.3832(10) 0.045(8) Uiso 1 1 d D . . . .
N5 N 0.8706(14) 0.6492(6) 0.3734(8) 0.025(5) Uiso 1 1 d D . . . .
N6 N 0.8339(18) 0.6736(7) 0.3412(9) 0.039(7) Uiso 1 1 d D . . . .
N7 N 1.0365(12) 0.6141(6) 0.5169(9) 0.025(5) Uiso 1 1 d D . . . .
N8 N 1.1197(13) 0.6205(6) 0.5334(10) 0.032(6) Uiso 1 1 d D . . . .
N9 N 1.0477(13) 0.6900(7) 0.5341(10) 0.031(6) Uiso 1 1 d D . . . .
N10 N 1.1295(14) 0.6823(7) 0.5422(10) 0.036(6) Uiso 1 1 d D . . . .
N11 N 1.0614(15) 0.6574(8) 0.4333(9) 0.036(6) Uiso 1 1 d D . . . .
N12 N 1.1412(15) 0.6563(9) 0.4628(12) 0.050(8) Uiso 1 1 d D . . . .
N13 N 0.8613(15) 0.6414(6) 0.7041(8) 0.028(5) Uiso 1 1 d D . . . .
N14 N 0.9059(15) 0.6655(6) 0.7336(8) 0.031(6) Uiso 1 1 d D . . . .
N15 N 0.8553(14) 0.7005(6) 0.6305(8) 0.025(5) Uiso 1 1 d D . . . .
N16 N 0.9055(17) 0.7129(7) 0.6734(9) 0.041(7) Uiso 1 1 d D . . . .
N17 N 1.0001(13) 0.6521(6) 0.6533(8) 0.027(5) Uiso 1 1 d D . . . .
N18 N 1.0234(14) 0.6728(7) 0.6928(9) 0.031(6) Uiso 1 1 d D . . . .
N19 N 0.5128(14) 0.6460(6) 0.5057(9) 0.026(5) Uiso 1 1 d D . . . .
N20 N 0.4452(16) 0.6486(7) 0.5237(11) 0.044(7) Uiso 1 1 d D . . . .
N21 N 0.5702(13) 0.6218(7) 0.6143(8) 0.028(5) Uiso 1 1 d D . . . .
N22 N 0.4870(14) 0.6231(8) 0.6078(10) 0.042(7) Uiso 1 1 d D . . . .
N23 N 0.4972(15) 0.5758(7) 0.5221(10) 0.032(6) Uiso 1 1 d D . . . .
N24 N 0.4256(13) 0.5880(8) 0.5298(11) 0.041(7) Uiso 1 1 d D . . . .
N25 N 0.8902(16) 0.5279(6) 0.6828(10) 0.036(6) Uiso 1 1 d D . . . .
N26 N 0.8805(15) 0.4981(6) 0.7036(8) 0.031(6) Uiso 1 1 d D . . . .
N27 N 0.7088(15) 0.5134(6) 0.6272(9) 0.031(6) Uiso 1 1 d D . . . .
N28 N 0.7300(15) 0.4865(6) 0.6577(9) 0.030(6) Uiso 1 1 d D . . . .
N29 N 0.8449(15) 0.4824(6) 0.5896(8) 0.027(5) Uiso 1 1 d D . . . .
N30 N 0.8469(15) 0.4612(6) 0.6280(8) 0.027(5) Uiso 1 1 d D . . . .
N31 N 0.6904(19) 0.5923(7) 0.3691(11) 0.044(7) Uiso 1 1 d D . . . .
N32 N 0.670(2) 0.5726(8) 0.3287(11) 0.056(9) Uiso 1 1 d D . . . .
N33 N 0.8290(16) 0.5406(9) 0.4001(10) 0.048(8) Uiso 1 1 d D . . . .
N34 N 0.7926(16) 0.5313(8) 0.3525(9) 0.037(6) Uiso 1 1 d D . . . .
N35 N 0.665(2) 0.5207(9) 0.4082(9) 0.045(7) Uiso 1 1 d D . . . .
N36 N 0.6557(19) 0.5142(8) 0.3597(9) 0.041(7) Uiso 1 1 d D . . . .
N37 N 0.6028(15) 0.9163(7) 0.5520(9) 0.029(6) Uiso 1 1 d D . . . .
N38 N 0.5841(15) 0.9280(7) 0.5943(11) 0.034(6) Uiso 1 1 d D . . . .
N39 N 0.7717(13) 0.9182(7) 0.6275(10) 0.026(5) Uiso 1 1 d D . . . .
N40 N 0.7245(17) 0.9243(7) 0.6573(10) 0.035(6) Uiso 1 1 d D . . . .
N41 N 0.6547(17) 0.8553(7) 0.6242(11) 0.035(6) Uiso 1 1 d D . . . .
N42 N 0.6241(18) 0.8779(8) 0.6521(11) 0.042(7) Uiso 1 1 d D . . . .
N43 N 0.7971(13) 0.8270(7) 0.5199(10) 0.032(6) Uiso 1 1 d D . . . .
N44 N 0.8802(14) 0.8227(7) 0.5323(10) 0.035(6) Uiso 1 1 d D . . . .
N45 N 0.8559(17) 0.8993(7) 0.5414(12) 0.042(7) Uiso 1 1 d D . . . .
N46 N 0.9288(18) 0.8824(9) 0.5528(16) 0.062(10) Uiso 1 1 d D . . . .
N47 N 0.8447(15) 0.8468(8) 0.6250(9) 0.033(6) Uiso 1 1 d D . . . .
N48 N 0.9212(15) 0.8416(9) 0.6196(10) 0.046(8) Uiso 1 1 d D . . . .
N49 N 0.6798(18) 0.9223(8) 0.3083(11) 0.049(8) Uiso 1 1 d D . . . .
N50 N 0.7449(18) 0.9433(8) 0.3143(11) 0.046(8) Uiso 1 1 d D . . . .
N51 N 0.7018(17) 0.9539(8) 0.4083(11) 0.037(7) Uiso 1 1 d D . . . .
N52 N 0.773(2) 0.9658(10) 0.4008(15) 0.067(11) Uiso 1 1 d D . . . .
N53 N 0.8093(18) 0.8928(7) 0.3986(12) 0.045(7) Uiso 1 1 d D . . . .
N54 N 0.8540(19) 0.9168(9) 0.3841(16) 0.066(11) Uiso 1 1 d D . . . .
N55 N 0.6264(16) 0.7885(7) 0.2870(10) 0.041(7) Uiso 1 1 d D . . . .
N56 N 0.5950(17) 0.7674(8) 0.2495(10) 0.040(7) Uiso 1 1 d D . . . .
N57 N 0.4340(14) 0.8051(6) 0.2594(9) 0.029(6) Uiso 1 1 d D . . . .
N58 N 0.4397(16) 0.7804(7) 0.2274(9) 0.038(7) Uiso 1 1 d D . . . .
N59 N 0.4986(15) 0.7500(6) 0.3283(8) 0.027(5) Uiso 1 1 d D . . . .
N60 N 0.4979(16) 0.7330(6) 0.2865(9) 0.031(6) Uiso 1 1 d D . . . .
N61 N 0.3469(17) 0.9063(9) 0.2748(12) 0.048(8) Uiso 1 1 d D . . . .
N62 N 0.2693(16) 0.9197(8) 0.2624(10) 0.045(8) Uiso 1 1 d D . . . .
N63 N 0.3393(17) 0.9405(8) 0.3724(11) 0.045(8) Uiso 1 1 d D . . . .
N64 N 0.2636(17) 0.9487(9) 0.3430(12) 0.047(8) Uiso 1 1 d D . . . .
N65 N 0.2591(15) 0.8722(7) 0.3462(11) 0.037(6) Uiso 1 1 d D . . . .
N66 N 0.1975(15) 0.8923(8) 0.3209(12) 0.045(8) Uiso 1 1 d D . . . .
N67 N 0.3577(13) 0.7789(6) 0.4546(7) 0.022(5) Uiso 1 1 d D . . . .
N68 N 0.3344(13) 0.7669(6) 0.4937(8) 0.026(5) Uiso 1 1 d D . . . .
N69 N 0.5266(12) 0.7700(6) 0.5299(8) 0.022(5) Uiso 1 1 d D . . . .
N70 N 0.4753(13) 0.7584(6) 0.5556(9) 0.028(5) Uiso 1 1 d D . . . .
N71 N 0.4255(19) 0.8314(7) 0.5402(11) 0.044(7) Uiso 1 1 d D . . . .
N72 N 0.3874(19) 0.8085(8) 0.5619(11) 0.047(8) Uiso 1 1 d D . . . .
C1 C 0.7324(16) 0.6938(9) 0.4633(11) 0.038(8) Uiso 1 1 d D . . . .
H1 H 0.736634 0.685887 0.495969 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6653(18) 0.7110(9) 0.4355(10) 0.038(8) Uiso 1 1 d D . . . .
H2 H 0.614414 0.716035 0.443508 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6867(16) 0.7192(8) 0.3938(10) 0.032(7) Uiso 1 1 d D . . . .
H3 H 0.654128 0.732573 0.367216 0.038 Uiso 1 1 calc R U . . .
C4 C 1.0149(19) 0.7380(8) 0.4378(13) 0.044(9) Uiso 1 1 d D . . . .
H4 H 1.060591 0.737552 0.467114 0.053 Uiso 1 1 calc R U . . .
C5 C 1.005(2) 0.7599(10) 0.3998(13) 0.052(10) Uiso 1 1 d D . . . .
H5A H 1.043912 0.776386 0.395979 0.063 Uiso 1 1 calc R U . . .
C6 C 0.9282(18) 0.7541(8) 0.3681(12) 0.039(8) Uiso 1 1 d D . . . .
H6 H 0.902170 0.767451 0.339823 0.047 Uiso 1 1 calc R U . . .
C7 C 0.883(3) 0.6220(9) 0.3472(11) 0.055(11) Uiso 1 1 d D . . . .
H7A H 0.908207 0.601409 0.360942 0.066 Uiso 1 1 calc R U . . .
C8 C 0.852(2) 0.6288(9) 0.2981(12) 0.047(9) Uiso 1 1 d D . . . .
H8 H 0.856819 0.615222 0.270992 0.057 Uiso 1 1 calc R U . . .
C9 C 0.814(3) 0.6590(10) 0.2959(13) 0.065(13) Uiso 1 1 d D . . . .
H9 H 0.778224 0.668661 0.266481 0.078 Uiso 1 1 calc R U . . .
C10 C 1.0242(16) 0.5829(7) 0.5332(11) 0.030(7) Uiso 1 1 d D . . . .
H10 H 0.971396 0.571904 0.527380 0.036 Uiso 1 1 calc R U . . .
C11 C 1.0993(14) 0.5700(7) 0.5592(12) 0.032(7) Uiso 1 1 d D . . . .
H11 H 1.108750 0.548369 0.574322 0.038 Uiso 1 1 calc R U . . .
C12 C 1.1580(16) 0.5935(6) 0.5593(11) 0.030(7) Uiso 1 1 d D . . . .
H12 H 1.216518 0.591534 0.575105 0.036 Uiso 1 1 calc R U . . .
C13 C 1.033(2) 0.7163(10) 0.5611(15) 0.058(11) Uiso 1 1 d D . . . .
H13 H 0.981082 0.726132 0.561393 0.069 Uiso 1 1 calc R U . . .
C14 C 1.111(2) 0.7251(12) 0.5876(17) 0.061(12) Uiso 1 1 d D . . . .
H14 H 1.123956 0.743293 0.610662 0.073 Uiso 1 1 calc R U . . .
C15 C 1.170(2) 0.7047(10) 0.5770(16) 0.063(12) Uiso 1 1 d D . . . .
H15 H 1.228618 0.705949 0.591485 0.075 Uiso 1 1 calc R U . . .
C16 C 1.068(2) 0.6625(11) 0.3868(11) 0.053(10) Uiso 1 1 d D . . . .
H16 H 1.022322 0.665711 0.358018 0.064 Uiso 1 1 calc R U . . .
C17 C 1.150(2) 0.6622(11) 0.3871(13) 0.053(10) Uiso 1 1 d D . . . .
H17 H 1.171603 0.664573 0.359071 0.063 Uiso 1 1 calc R U . . .
C18 C 1.195(2) 0.6581(11) 0.4347(12) 0.054(10) Uiso 1 1 d D . . . .
H18 H 1.254877 0.656689 0.446418 0.064 Uiso 1 1 calc R U . . .
C19 C 0.828(2) 0.6231(9) 0.7346(10) 0.039(8) Uiso 1 1 d D . . . .
H19 H 0.789950 0.605052 0.724036 0.047 Uiso 1 1 calc R U . . .
C20 C 0.856(2) 0.6337(9) 0.7820(12) 0.053(10) Uiso 1 1 d D . . . .
H20 H 0.845474 0.623769 0.810538 0.063 Uiso 1 1 calc R U . . .
C21 C 0.903(2) 0.6612(9) 0.7809(10) 0.041(8) Uiso 1 1 d D . . . .
H21 H 0.929573 0.675112 0.808502 0.049 Uiso 1 1 calc R U . . .
C22 C 0.821(2) 0.7260(6) 0.6003(11) 0.034(7) Uiso 1 1 d D . . . .
H22 H 0.782966 0.723838 0.568059 0.041 Uiso 1 1 calc R U . . .
C23 C 0.849(2) 0.7554(8) 0.6234(11) 0.042(8) Uiso 1 1 d D . . . .
H23 H 0.835269 0.777542 0.610749 0.050 Uiso 1 1 calc R U . . .
C24 C 0.900(2) 0.7467(7) 0.6682(11) 0.041(8) Uiso 1 1 d D . . . .
H24 H 0.927941 0.762316 0.692938 0.049 Uiso 1 1 calc R U . . .
C25 C 1.0711(13) 0.6389(8) 0.6461(10) 0.032(7) Uiso 1 1 d D . . . .
H25 H 1.073924 0.625124 0.618854 0.038 Uiso 1 1 calc R U . . .
C26 C 1.1372(17) 0.6484(8) 0.6836(10) 0.033(7) Uiso 1 1 d D . . . .
H26 H 1.194467 0.642306 0.688201 0.040 Uiso 1 1 calc R U . . .
C27 C 1.1058(16) 0.6682(10) 0.7133(13) 0.051(10) Uiso 1 1 d D . . . .
H27 H 1.137334 0.677439 0.744120 0.061 Uiso 1 1 calc R U . . .
C28 C 0.513(2) 0.6728(8) 0.4761(13) 0.044(9) Uiso 1 1 d D . . . .
H28 H 0.553711 0.678218 0.459298 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4424(19) 0.6906(9) 0.4751(13) 0.045(9) Uiso 1 1 d D . . . .
H29 H 0.423965 0.709921 0.455092 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4020(19) 0.6770(7) 0.5064(12) 0.036(7) Uiso 1 1 d D . . . .
H30 H 0.353724 0.685505 0.514510 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6104(17) 0.6357(8) 0.6583(9) 0.027(6) Uiso 1 1 d D . . . .
H31 H 0.669549 0.637189 0.672291 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5506(16) 0.6472(12) 0.6787(14) 0.059(12) Uiso 1 1 d D . . . .
H32 H 0.559840 0.659199 0.709209 0.071 Uiso 1 1 calc R U . . .
C33 C 0.4756(18) 0.6385(9) 0.6482(10) 0.035(7) Uiso 1 1 d D . . . .
H33 H 0.422678 0.642686 0.654307 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4717(18) 0.5529(10) 0.4852(13) 0.052(10) Uiso 1 1 d D . . . .
H34 H 0.507096 0.539666 0.470972 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3864(17) 0.5521(8) 0.4722(11) 0.031(7) Uiso 1 1 d D . . . .
H35 H 0.352808 0.537740 0.447294 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3555(15) 0.5743(8) 0.4991(10) 0.030(7) Uiso 1 1 d D . . . .
H36 H 0.298368 0.579145 0.497056 0.035 Uiso 1 1 calc R U . . .
C37 C 0.948(2) 0.5455(9) 0.7170(11) 0.048(9) Uiso 1 1 d D . . . .
H37 H 0.970162 0.566365 0.710230 0.058 Uiso 1 1 calc R U . . .
C38 C 0.970(2) 0.5303(8) 0.7618(12) 0.048(9) Uiso 1 1 d D . . . .
H38 H 1.003358 0.538535 0.792810 0.058 Uiso 1 1 calc R U . . .
C39 C 0.9312(18) 0.5003(8) 0.7505(9) 0.034(7) Uiso 1 1 d D . . . .
H39 H 0.939025 0.482194 0.773611 0.041 Uiso 1 1 calc R U . . .
C40 C 0.6245(16) 0.5161(9) 0.6189(15) 0.049(10) Uiso 1 1 d D . . . .
H40 H 0.590438 0.533627 0.600786 0.059 Uiso 1 1 calc R U . . .
C41 C 0.5967(17) 0.4898(8) 0.6407(12) 0.033(7) Uiso 1 1 d D . . . .
H41 H 0.539350 0.484733 0.637694 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6628(14) 0.4718(8) 0.6671(12) 0.039(8) Uiso 1 1 d D . . . .
H42 H 0.662227 0.452871 0.687909 0.047 Uiso 1 1 calc R U . . .
C43 C 0.861(3) 0.4616(8) 0.5553(13) 0.059(11) Uiso 1 1 d D . . . .
H43 H 0.862606 0.468495 0.522978 0.071 Uiso 1 1 calc R U . . .
C44 C 0.875(2) 0.4297(9) 0.5725(13) 0.049(10) Uiso 1 1 d D . . . .
H44 H 0.891382 0.411175 0.555649 0.058 Uiso 1 1 calc R U . . .
C45 C 0.861(2) 0.4289(7) 0.6180(13) 0.052(10) Uiso 1 1 d D . . . .
H45 H 0.861851 0.409815 0.638498 0.062 Uiso 1 1 calc R U . . .
C46 C 0.663(3) 0.6239(8) 0.3563(14) 0.057(11) Uiso 1 1 d D . . . .
H46 H 0.663566 0.641802 0.378879 0.068 Uiso 1 1 calc R U . . .
C47 C 0.636(3) 0.6261(11) 0.3064(14) 0.064(13) Uiso 1 1 d D . . . .
H47 H 0.612792 0.645108 0.286632 0.077 Uiso 1 1 calc R U . . .
C48 C 0.650(3) 0.5950(10) 0.2912(15) 0.065(13) Uiso 1 1 d D . . . .
H48 H 0.644949 0.589467 0.257423 0.078 Uiso 1 1 calc R U . . .
C49 C 0.9107(17) 0.5333(9) 0.4087(11) 0.035(7) Uiso 1 1 d D . . . .
H49 H 0.951331 0.535619 0.440030 0.042 Uiso 1 1 calc R U . . .
C50 C 0.9276(16) 0.5221(8) 0.3669(9) 0.029(6) Uiso 1 1 d D . . . .
H50 H 0.981103 0.516292 0.362882 0.034 Uiso 1 1 calc R U . . .
C51 C 0.8531(15) 0.5208(10) 0.3320(11) 0.044(9) Uiso 1 1 d D . . . .
H51 H 0.844518 0.513652 0.298538 0.052 Uiso 1 1 calc R U . . .
C52 C 0.624(2) 0.4940(10) 0.4235(14) 0.049(10) Uiso 1 1 d D . . . .
H52 H 0.617041 0.491583 0.455983 0.059 Uiso 1 1 calc R U . . .
C53 C 0.595(2) 0.4721(9) 0.3859(11) 0.044(9) Uiso 1 1 d D . . . .
H53 H 0.568362 0.451112 0.387292 0.053 Uiso 1 1 calc R U . . .
C54 C 0.613(3) 0.4861(12) 0.3459(15) 0.056(11) Uiso 1 1 d D . . . .
H54 H 0.597025 0.477169 0.313112 0.068 Uiso 1 1 calc R U . . .
C55 C 0.546(2) 0.9309(10) 0.5140(12) 0.047(9) Uiso 1 1 d D . . . .
H55 H 0.543518 0.927616 0.479924 0.057 Uiso 1 1 calc R U . . .
C56 C 0.491(3) 0.9510(12) 0.5296(13) 0.066(13) Uiso 1 1 d D . . . .
H56 H 0.446757 0.964251 0.509923 0.080 Uiso 1 1 calc R U . . .
C57 C 0.516(2) 0.9476(10) 0.5801(13) 0.049(10) Uiso 1 1 d D . . . .
H57 H 0.488282 0.957802 0.602152 0.059 Uiso 1 1 calc R U . . .
C58 C 0.8500(16) 0.9292(10) 0.6486(14) 0.042(8) Uiso 1 1 d D . . . .
H58 H 0.895801 0.927509 0.634283 0.050 Uiso 1 1 calc R U . . .
C59 C 0.854(2) 0.9429(10) 0.6932(14) 0.037(8) Uiso 1 1 d . . . . .
H59 H 0.900663 0.953006 0.716061 0.045 Uiso 1 1 calc R U . . .
C60 C 0.7748(19) 0.9391(8) 0.6981(10) 0.032(7) Uiso 1 1 d D . . . .
H60 H 0.757448 0.945840 0.726349 0.039 Uiso 1 1 calc R U . . .
C61 C 0.642(3) 0.8245(9) 0.6400(17) 0.069(13) Uiso 1 1 d D . . . .
H61 H 0.660547 0.804132 0.628685 0.083 Uiso 1 1 calc R U . . .
C62 C 0.597(3) 0.8263(9) 0.6746(16) 0.054(11) Uiso 1 1 d D . . . .
H62 H 0.578189 0.808203 0.690887 0.065 Uiso 1 1 calc R U . . .
C63 C 0.587(2) 0.8599(8) 0.6806(12) 0.039(8) Uiso 1 1 d D . . . .
H63 H 0.557633 0.869250 0.702155 0.047 Uiso 1 1 calc R U . . .
C64 C 0.7644(17) 0.8019(7) 0.4878(11) 0.032(7) Uiso 1 1 d D . . . .
H64 H 0.706097 0.798097 0.473311 0.038 Uiso 1 1 calc R U . . .
C65 C 0.8276(16) 0.7829(9) 0.4794(14) 0.045(9) Uiso 1 1 d D . . . .
H65 H 0.821785 0.764058 0.457745 0.054 Uiso 1 1 calc R U . . .
C66 C 0.9008(19) 0.7961(9) 0.5081(13) 0.046(9) Uiso 1 1 d D . . . .
H66 H 0.956002 0.788155 0.510592 0.055 Uiso 1 1 calc R U . . .
C67 C 0.874(2) 0.9309(8) 0.5302(15) 0.047(9) Uiso 1 1 d D . . . .
H67 H 0.835786 0.949173 0.525509 0.056 Uiso 1 1 calc R U . . .
C68 C 0.954(2) 0.9336(11) 0.5262(18) 0.063(12) Uiso 1 1 d D . . . .
H68 H 0.980067 0.951556 0.513393 0.075 Uiso 1 1 calc R U . . .
C69 C 0.987(3) 0.9037(11) 0.546(2) 0.073(14) Uiso 1 1 d D . . . .
H69 H 1.045210 0.898376 0.553336 0.088 Uiso 1 1 calc R U . . .
C70 C 0.8482(17) 0.8443(9) 0.6734(9) 0.037(8) Uiso 1 1 d D . . . .
H70 H 0.801844 0.845812 0.687275 0.044 Uiso 1 1 calc R U . . .
C71 C 0.9301(17) 0.8391(10) 0.6991(12) 0.045(9) Uiso 1 1 d D . . . .
H71 H 0.952470 0.838296 0.734256 0.054 Uiso 1 1 calc R U . . .
C72 C 0.9733(19) 0.8353(9) 0.6645(10) 0.038(8) Uiso 1 1 d D . . . .
H72 H 1.030946 0.829279 0.671115 0.045 Uiso 1 1 calc R U . . .
C73 C 0.635(2) 0.9195(10) 0.2605(10) 0.045(9) Uiso 1 1 d D . . . .
H73 H 0.590690 0.903778 0.247614 0.054 Uiso 1 1 calc R U . . .
C74 C 0.6635(19) 0.9431(9) 0.2341(12) 0.041(8) Uiso 1 1 d D . . . .
H74 H 0.640284 0.949799 0.200418 0.049 Uiso 1 1 calc R U . . .
C75 C 0.734(2) 0.9548(11) 0.2677(11) 0.053(10) Uiso 1 1 d D . . . .
H75 H 0.771674 0.969961 0.258894 0.064 Uiso 1 1 calc R U . . .
C76 C 0.679(3) 0.9765(10) 0.4379(15) 0.058(11) Uiso 1 1 d D . . . .
H76 H 0.629473 0.974189 0.448763 0.070 Uiso 1 1 calc R U . . .
C77 C 0.733(3) 1.0031(13) 0.451(2) 0.088(18) Uiso 1 1 d D . . . .
H77 H 0.732036 1.021429 0.472623 0.106 Uiso 1 1 calc R U . . .
C78 C 0.788(3) 0.9959(11) 0.4238(19) 0.070(14) Uiso 1 1 d D . . . .
H78 H 0.831988 1.010604 0.421400 0.084 Uiso 1 1 calc R U . . .
C79 C 0.866(2) 0.8688(10) 0.4185(16) 0.054(10) Uiso 1 1 d D . . . .
H79 H 0.852123 0.849155 0.433934 0.065 Uiso 1 1 calc R U . . .
C80 C 0.945(2) 0.8751(11) 0.4146(19) 0.066(13) Uiso 1 1 d D . . . .
H80 H 0.994413 0.861799 0.424740 0.079 Uiso 1 1 calc R U . . .
C81 C 0.933(2) 0.9058(10) 0.3923(16) 0.050(10) Uiso 1 1 d D . . . .
H81 H 0.976155 0.918083 0.383515 0.060 Uiso 1 1 calc R U . . .
C82 C 0.6985(18) 0.8014(9) 0.2824(12) 0.040(8) Uiso 1 1 d D . . . .
H82 H 0.731364 0.818411 0.302647 0.048 Uiso 1 1 calc R U . . .
C83 C 0.716(2) 0.7854(9) 0.2432(13) 0.047(9) Uiso 1 1 d D . . . .
H83 H 0.765397 0.788115 0.232624 0.056 Uiso 1 1 calc R U . . .
C84 C 0.6498(17) 0.7649(9) 0.2219(12) 0.040(8) Uiso 1 1 d D . . . .
H84 H 0.643631 0.751489 0.192933 0.048 Uiso 1 1 calc R U . . .
C85 C 0.3617(16) 0.8218(8) 0.2398(11) 0.037(8) Uiso 1 1 d D . . . .
H85 H 0.341908 0.840374 0.254848 0.045 Uiso 1 1 calc R U . . .
C86 C 0.321(2) 0.8078(9) 0.1950(13) 0.051(10) Uiso 1 1 d D . . . .
H86 H 0.270209 0.815179 0.172498 0.061 Uiso 1 1 calc R U . . .
C87 C 0.3697(16) 0.7811(8) 0.1891(11) 0.035(7) Uiso 1 1 d D . . . .
H87 H 0.356081 0.765559 0.162257 0.042 Uiso 1 1 calc R U . . .
C88 C 0.4708(19) 0.7265(7) 0.3543(11) 0.034(7) Uiso 1 1 d D . . . .
H88 H 0.462297 0.731305 0.385855 0.041 Uiso 1 1 calc R U . . .
C89 C 0.455(2) 0.6954(8) 0.3334(12) 0.045(9) Uiso 1 1 d D . . . .
H89 H 0.438483 0.675238 0.346302 0.054 Uiso 1 1 calc R U . . .
C90 C 0.471(3) 0.7013(8) 0.2887(13) 0.054(10) Uiso 1 1 d D . . . .
H90 H 0.463456 0.685242 0.262707 0.064 Uiso 1 1 calc R U . . .
C91 C 0.374(3) 0.9062(13) 0.2336(12) 0.072(14) Uiso 1 1 d D . . . .
H91 H 0.427265 0.898466 0.232072 0.086 Uiso 1 1 calc R U . . .
C92 C 0.313(2) 0.9188(10) 0.1941(13) 0.047(9) Uiso 1 1 d D . . . .
H92 H 0.314294 0.920097 0.160286 0.056 Uiso 1 1 calc R U . . .
C93 C 0.251(2) 0.9291(10) 0.2143(10) 0.044(9) Uiso 1 1 d D . . . .
H93 H 0.202269 0.941108 0.196931 0.053 Uiso 1 1 calc R U . . .
C94 C 0.367(2) 0.9668(8) 0.4026(15) 0.052(10) Uiso 1 1 d D . . . .
H94 H 0.419788 0.967623 0.426813 0.062 Uiso 1 1 calc R U . . .
C95 C 0.309(2) 0.9920(10) 0.3944(17) 0.059(11) Uiso 1 1 d D . . . .
H95 H 0.312952 1.013360 0.410114 0.071 Uiso 1 1 calc R U . . .
C96 C 0.244(3) 0.9790(11) 0.358(2) 0.088(18) Uiso 1 1 d D . . . .
H96 H 0.190966 0.989945 0.344955 0.105 Uiso 1 1 calc R U . . .
C97 C 0.2192(15) 0.8463(7) 0.3608(11) 0.030(7) Uiso 1 1 d D . . . .
H97 H 0.246875 0.827657 0.379820 0.036 Uiso 1 1 calc R U . . .
C98 C 0.1339(17) 0.8500(9) 0.3450(14) 0.044(9) Uiso 1 1 d D . . . .
H98 H 0.092174 0.835480 0.351200 0.053 Uiso 1 1 calc R U . . .
C99 C 0.1219(19) 0.8793(9) 0.3185(14) 0.045(9) Uiso 1 1 d D . . . .
H99 H 0.069103 0.888728 0.301371 0.054 Uiso 1 1 calc R U . . .
C100 C 0.2989(15) 0.7663(8) 0.4152(9) 0.029(7) Uiso 1 1 d D . . . .
H100 H 0.299999 0.769469 0.381627 0.035 Uiso 1 1 calc R U . . .
C101 C 0.238(2) 0.7487(10) 0.4286(11) 0.050(10) Uiso 1 1 d D . . . .
H101 H 0.188699 0.738734 0.407435 0.060 Uiso 1 1 calc R U . . .
C102 C 0.2639(18) 0.7485(10) 0.4792(12) 0.047(9) Uiso 1 1 d D . . . .
H102 H 0.236809 0.737291 0.500616 0.057 Uiso 1 1 calc R U . . .
C103 C 0.6046(14) 0.7575(8) 0.5460(11) 0.031(7) Uiso 1 1 d D . . . .
H103 H 0.651664 0.763150 0.534290 0.038 Uiso 1 1 calc R U . . .
C104 C 0.6031(16) 0.7350(8) 0.5825(10) 0.030(7) Uiso 1 1 d D . . . .
H104 H 0.647951 0.721127 0.600541 0.036 Uiso 1 1 calc R U . . .
C105 C 0.5237(16) 0.7367(8) 0.5876(11) 0.034(7) Uiso 1 1 d D . . . .
H105 H 0.504831 0.723863 0.611195 0.040 Uiso 1 1 calc R U . . .
C106 C 0.426(3) 0.8619(9) 0.5607(15) 0.056(11) Uiso 1 1 d D . . . .
H106 H 0.447538 0.882031 0.550240 0.068 Uiso 1 1 calc R U . . .
C107 C 0.391(3) 0.8587(9) 0.5991(16) 0.061(12) Uiso 1 1 d D . . . .
H107 H 0.383977 0.875844 0.621362 0.073 Uiso 1 1 calc R U . . .
C108 C 0.369(2) 0.8258(9) 0.5989(13) 0.048(10) Uiso 1 1 d D . . . .
H108 H 0.344235 0.816060 0.622348 0.058 Uiso 1 1 calc R U . . .
B1 B 0.815(2) 0.7085(11) 0.3580(15) 0.035(8) Uiso 1 1 d . . . . .
H1A H 0.782656 0.721782 0.328461 0.042 Uiso 1 1 calc R U . . .
B2 B 1.156(2) 0.6511(11) 0.5188(15) 0.036(8) Uiso 1 1 d . . . . .
H2A H 1.218040 0.649162 0.533177 0.043 Uiso 1 1 calc R U . . .
B3 B 0.9571(18) 0.6920(9) 0.7148(12) 0.021(6) Uiso 1 1 d . . . . .
H3A H 0.987271 0.706885 0.743022 0.025 Uiso 1 1 calc R U . . .
B4 B 0.422(2) 0.6206(9) 0.5594(13) 0.026(7) Uiso 1 1 d . . . . .
H4A H 0.364315 0.624337 0.563493 0.031 Uiso 1 1 calc R U . . .
B5 B 0.819(3) 0.4724(13) 0.6754(18) 0.046(10) Uiso 1 1 d . . . . .
H5B H 0.819287 0.452334 0.697141 0.055 Uiso 1 1 calc R U . . .
B6 B 0.701(4) 0.5347(16) 0.330(2) 0.063(14) Uiso 1 1 d . . . . .
H6A H 0.687028 0.525753 0.295155 0.075 Uiso 1 1 calc R U . . .
B7 B 0.639(3) 0.9155(13) 0.6448(18) 0.045(10) Uiso 1 1 d . . . . .
H7B H 0.616552 0.927245 0.670013 0.054 Uiso 1 1 calc R U . . .
B8 B 0.936(3) 0.8475(14) 0.569(2) 0.055(12) Uiso 1 1 d . . . . .
H8A H 0.995421 0.840681 0.572711 0.066 Uiso 1 1 calc R U . . .
B9 B 0.812(3) 0.9463(14) 0.363(2) 0.052(11) Uiso 1 1 d . . . . .
H9A H 0.855931 0.961408 0.356209 0.062 Uiso 1 1 calc R U . . .
B10 B 0.511(3) 0.7513(12) 0.2403(17) 0.040(9) Uiso 1 1 d . . . . .
H10A H 0.502337 0.735143 0.211780 0.048 Uiso 1 1 calc R U . . .
B11 B 0.219(3) 0.9274(12) 0.2951(16) 0.039(9) Uiso 1 1 d . . . . .
H11A H 0.165732 0.938734 0.276278 0.047 Uiso 1 1 calc R U . . .
B12 B 0.392(2) 0.7706(10) 0.5494(14) 0.028(7) Uiso 1 1 d . . . . .
H12A H 0.365784 0.757399 0.571745 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.29(3) . ?
Sm1 O2 2.28(2) . ?
Sm1 N1 2.51(2) . ?
Sm1 N3 2.66(2) . ?
Sm1 N5 2.58(2) . ?
Sm1 N7 2.58(2) . ?
Sm1 N9 2.61(2) . ?
Sm1 N11 2.61(3) . ?
Sm2 Sm3 3.625(2) . ?
Sm2 Sm4 3.667(3) . ?
Sm2 O2 2.41(2) . ?
Sm2 O5 2.51(2) . ?
Sm2 O6 2.353(18) . ?
Sm2 O8 2.36(2) . ?
Sm2 O9 2.47(2) . ?
Sm2 N13 2.58(2) . ?
Sm2 N15 2.60(2) . ?
Sm2 N17 2.59(2) . ?
Sm3 Sm4 3.753(2) . ?
Sm3 Sm5 3.639(2) . ?
Sm3 O3 2.27(2) . ?
Sm3 O5 2.487(18) . ?
Sm3 O6 2.33(2) . ?
Sm3 O7 2.44(2) . ?
Sm3 O9 2.45(2) . ?
Sm3 N19 2.57(2) . ?
Sm3 N21 2.61(2) . ?
Sm3 N23 2.55(3) . ?
Sm4 Sm5 3.660(2) . ?
Sm4 O4 2.32(2) . ?
Sm4 O5 2.39(2) . ?
Sm4 O7 2.42(2) . ?
Sm4 O8 2.26(2) . ?
Sm4 O9 2.66(2) . ?
Sm4 N25 2.64(2) . ?
Sm4 N27 2.59(2) . ?
Sm4 N29 2.56(2) . ?
Sm5 O1 2.39(3) . ?
Sm5 O3 2.30(2) . ?
Sm5 O4 2.38(2) . ?
Sm5 O7 2.56(3) . ?
Sm5 O9 2.45(2) . ?
Sm5 N31 2.58(3) . ?
Sm5 N33 2.66(3) . ?
Sm5 N35 2.53(3) . ?
Sm6 O10 2.34(2) . ?
Sm6 O11 2.32(2) . ?
Sm6 N37 2.58(3) . ?
Sm6 N39 2.66(3) . ?
Sm6 N41 2.60(3) . ?
Sm6 N43 2.56(2) . ?
Sm6 N45 2.55(3) . ?
Sm6 N47 2.64(2) . ?
Sm7 Sm8 3.681(3) . ?
Sm7 Sm9 3.654(2) . ?
Sm7 O11 2.35(2) . ?
Sm7 O15 2.56(2) . ?
Sm7 O16 2.31(2) . ?
Sm7 O17 2.34(2) . ?
Sm7 O18 2.49(2) . ?
Sm7 N49 2.61(3) . ?
Sm7 N51 2.58(3) . ?
Sm7 N53 2.63(3) . ?
Sm8 Sm9 3.747(3) . ?
Sm8 Sm10 3.667(2) . ?
Sm8 O12 2.31(2) . ?
Sm8 O14 2.40(2) . ?
Sm8 O15 2.42(2) . ?
Sm8 O16 2.34(2) . ?
Sm8 O18 2.60(2) . ?
Sm8 N55 2.60(3) . ?
Sm8 N57 2.67(2) . ?
Sm8 N59 2.57(2) . ?
Sm9 Sm10 3.661(2) . ?
Sm9 O13 2.23(2) . ?
Sm9 O14 2.46(2) . ?
Sm9 O15 2.45(2) . ?
Sm9 O17 2.30(2) . ?
Sm9 O18 2.474(18) . ?
Sm9 N61 2.66(3) . ?
Sm9 N63 2.57(3) . ?
Sm9 N65 2.61(2) . ?
Sm10 O10 2.33(2) . ?
Sm10 O12 2.31(2) . ?
Sm10 O13 2.38(2) . ?
Sm10 O14 2.58(2) . ?
Sm10 O18 2.44(2) . ?
Sm10 N67 2.57(2) . ?
Sm10 N69 2.70(2) . ?
Sm10 N71 2.59(3) . ?
O5 H5 1.0000 . ?
O7 H7 1.0000 . ?
O14 H14A 1.0000 . ?
O15 H15A 1.0000 . ?
N1 N2 1.350(16) . ?
N1 C1 1.349(16) . ?
N2 C3 1.347(16) . ?
N2 B1 1.55(5) . ?
N3 N4 1.344(16) . ?
N3 C4 1.351(16) . ?
N4 C6 1.347(16) . ?
N4 B1 1.50(5) . ?
N5 N6 1.348(16) . ?
N5 C7 1.350(16) . ?
N6 C9 1.350(16) . ?
N6 B1 1.52(5) . ?
N7 N8 1.350(16) . ?
N7 C10 1.353(16) . ?
N8 C12 1.347(16) . ?
N8 B2 1.46(5) . ?
N9 N10 1.345(16) . ?
N9 C13 1.345(16) . ?
N10 C15 1.350(16) . ?
N10 B2 1.52(5) . ?
N11 N12 1.351(16) . ?
N11 C16 1.349(16) . ?
N12 C18 1.342(16) . ?
N12 B2 1.53(5) . ?
N13 N14 1.343(16) . ?
N13 C19 1.342(16) . ?
N14 C21 1.345(16) . ?
N14 B3 1.53(4) . ?
N15 N16 1.349(16) . ?
N15 C22 1.340(16) . ?
N16 C24 1.348(16) . ?
N16 B3 1.49(4) . ?
N17 N18 1.346(16) . ?
N17 C25 1.349(16) . ?
N18 C27 1.338(16) . ?
N18 B3 1.59(4) . ?
N19 N20 1.348(16) . ?
N19 C28 1.347(16) . ?
N20 C30 1.349(16) . ?
N20 B4 1.61(5) . ?
N21 N22 1.338(16) . ?
N21 C31 1.344(16) . ?
N22 C33 1.343(16) . ?
N22 B4 1.48(4) . ?
N23 N24 1.349(16) . ?
N23 C34 1.351(16) . ?
N24 C36 1.353(16) . ?
N24 B4 1.55(5) . ?
N25 N26 1.346(16) . ?
N25 C37 1.340(16) . ?
N26 C39 1.349(16) . ?
N26 B5 1.50(5) . ?
N27 N28 1.349(16) . ?
N27 C40 1.354(16) . ?
N28 C42 1.343(16) . ?
N28 B5 1.53(5) . ?
N29 N30 1.356(16) . ?
N29 C43 1.345(16) . ?
N30 C45 1.347(16) . ?
N30 B5 1.58(6) . ?
N31 N32 1.339(17) . ?
N31 C46 1.348(16) . ?
N32 C48 1.346(16) . ?
N32 B6 1.59(7) . ?
N33 N34 1.351(16) . ?
N33 C49 1.338(16) . ?
N34 C51 1.346(16) . ?
N34 B6 1.47(6) . ?
N35 N36 1.345(17) . ?
N35 C52 1.39(5) . ?
N36 C54 1.32(5) . ?
N36 B6 1.50(7) . ?
N37 N38 1.38(4) . ?
N37 C55 1.343(16) . ?
N38 C57 1.340(16) . ?
N38 B7 1.53(5) . ?
N39 N40 1.31(4) . ?
N39 C58 1.340(16) . ?
N40 C60 1.345(16) . ?
N40 B7 1.40(5) . ?
N41 N42 1.37(4) . ?
N41 C61 1.338(16) . ?
N42 C63 1.337(16) . ?
N42 B7 1.53(6) . ?
N43 N44 1.332(17) . ?
N43 C64 1.350(16) . ?
N44 C66 1.345(16) . ?
N44 B8 1.54(6) . ?
N45 N46 1.339(17) . ?
N45 C67 1.349(16) . ?
N46 C69 1.336(16) . ?
N46 B8 1.45(6) . ?
N47 N48 1.330(17) . ?
N47 C70 1.339(16) . ?
N48 C72 1.335(16) . ?
N48 B8 1.50(6) . ?
N49 N50 1.333(17) . ?
N49 C73 1.342(16) . ?
N50 C75 1.343(16) . ?
N50 B9 1.50(6) . ?
N51 N52 1.341(18) . ?
N51 C76 1.342(16) . ?
N52 C78 1.347(16) . ?
N52 B9 1.58(7) . ?
N53 N54 1.335(18) . ?
N53 C79 1.344(16) . ?
N54 C81 1.337(16) . ?
N54 B9 1.41(6) . ?
N55 N56 1.330(17) . ?
N55 C82 1.334(16) . ?
N56 C84 1.345(16) . ?
N56 B10 1.48(5) . ?
N57 N58 1.346(17) . ?
N57 C85 1.345(16) . ?
N58 C87 1.343(16) . ?
N58 B10 1.62(5) . ?
N59 N60 1.346(17) . ?
N59 C88 1.338(16) . ?
N60 C90 1.343(16) . ?
N60 B10 1.55(5) . ?
N61 N62 1.345(17) . ?
N61 C91 1.342(16) . ?
N62 C93 1.345(16) . ?
N62 B11 1.43(5) . ?
N63 N64 1.334(17) . ?
N63 C94 1.340(16) . ?
N64 C96 1.344(16) . ?
N64 B11 1.58(5) . ?
N65 N66 1.334(17) . ?
N65 C97 1.344(16) . ?
N66 C99 1.338(16) . ?
N66 B11 1.65(5) . ?
N67 N68 1.339(17) . ?
N67 C100 1.348(15) . ?
N68 C102 1.341(16) . ?
N68 B12 1.59(4) . ?
N69 N70 1.334(17) . ?
N69 C103 1.341(15) . ?
N70 C105 1.338(16) . ?
N70 B12 1.43(4) . ?
N71 N72 1.339(17) . ?
N71 C106 1.337(16) . ?
N72 C108 1.339(16) . ?
N72 B12 1.55(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.351(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.346(16) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.344(16) . ?
C5 H5A 0.9500 . ?
C5 C6 1.346(16) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9500 . ?
C7 C8 1.350(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.350(16) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.356(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.347(16) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.348(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.351(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.350(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.344(16) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.344(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.343(16) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.351(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.347(16) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.342(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.346(16) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.351(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.349(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.350(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.342(16) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.357(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.347(16) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.344(16) . ?
C38 H38 0.9500 . ?
C38 C39 1.348(16) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.350(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.345(16) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.352(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.350(16) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.344(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.344(16) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.347(16) . ?
C50 H50 0.9500 . ?
C50 C51 1.346(16) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.345(16) . ?
C53 H53 0.9500 . ?
C53 C54 1.348(16) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.358(17) . ?
C56 H56 0.9500 . ?
C56 C57 1.362(17) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.35(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.35(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.364(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.359(17) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.361(17) . ?
C65 H65 0.9500 . ?
C65 C66 1.360(17) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.361(17) . ?
C68 H68 0.9500 . ?
C68 C69 1.356(17) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.363(16) . ?
C71 H71 0.9500 . ?
C71 C72 1.359(17) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.359(17) . ?
C74 H74 0.9500 . ?
C74 C75 1.358(17) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.365(17) . ?
C77 H77 0.9500 . ?
C77 C78 1.364(17) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.362(17) . ?
C80 H80 0.9500 . ?
C80 C81 1.357(17) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.362(17) . ?
C83 H83 0.9500 . ?
C83 C84 1.360(16) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.365(17) . ?
C86 H86 0.9500 . ?
C86 C87 1.364(17) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C88 C89 1.359(16) . ?
C89 H89 0.9500 . ?
C89 C90 1.359(17) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.362(17) . ?
C92 H92 0.9500 . ?
C92 C93 1.362(17) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.359(17) . ?
C95 H95 0.9500 . ?
C95 C96 1.365(17) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C97 C98 1.366(16) . ?
C98 H98 0.9500 . ?
C98 C99 1.362(17) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C100 C101 1.362(17) . ?
C101 H101 0.9500 . ?
C101 C102 1.361(17) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C103 C104 1.358(16) . ?
C104 H104 0.9500 . ?
C104 C105 1.360(16) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C106 C107 1.357(17) . ?
C107 H107 0.9500 . ?
C107 C108 1.357(17) . ?
C108 H108 0.9500 . ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?
B3 H3A 1.0000 . ?
B4 H4A 1.0000 . ?
B5 H5B 1.0000 . ?
B6 H6A 1.0000 . ?
B7 H7B 1.0000 . ?
B8 H8A 1.0000 . ?
B9 H9A 1.0000 . ?
B10 H10A 1.0000 . ?
B11 H11A 1.0000 . ?
B12 H12A 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 N1 85.0(8) . . ?
O1 Sm1 N3 141.7(8) . . ?
O1 Sm1 N5 71.5(9) . . ?
O1 Sm1 N7 79.5(8) . . ?
O1 Sm1 N9 143.8(9) . . ?
O1 Sm1 N11 116.6(10) . . ?
O2 Sm1 O1 81.3(10) . . ?
O2 Sm1 N1 82.2(7) . . ?
O2 Sm1 N3 119.6(8) . . ?
O2 Sm1 N5 143.5(8) . . ?
O2 Sm1 N7 79.4(8) . . ?
O2 Sm1 N9 72.2(8) . . ?
O2 Sm1 N11 140.8(7) . . ?
N1 Sm1 N3 68.4(7) . . ?
N1 Sm1 N5 71.8(7) . . ?
N1 Sm1 N7 157.5(7) . . ?
N1 Sm1 N9 114.5(8) . . ?
N1 Sm1 N11 131.1(7) . . ?
N5 Sm1 N3 74.2(7) . . ?
N5 Sm1 N7 117.6(8) . . ?
N5 Sm1 N9 142.0(8) . . ?
N5 Sm1 N11 74.9(8) . . ?
N7 Sm1 N3 132.7(7) . . ?
N7 Sm1 N9 71.9(8) . . ?
N7 Sm1 N11 71.0(8) . . ?
N9 Sm1 N3 74.2(8) . . ?
N11 Sm1 N3 68.9(9) . . ?
N11 Sm1 N9 74.5(8) . . ?
Sm3 Sm2 Sm4 61.96(5) . . ?
O2 Sm2 Sm3 100.8(5) . . ?
O2 Sm2 Sm4 106.3(6) . . ?
O2 Sm2 O5 135.5(7) . . ?
O2 Sm2 O9 72.2(7) . . ?
O2 Sm2 N13 144.5(7) . . ?
O2 Sm2 N15 80.1(8) . . ?
O2 Sm2 N17 77.1(8) . . ?
O5 Sm2 Sm3 43.3(4) . . ?
O5 Sm2 Sm4 40.4(5) . . ?
O5 Sm2 N13 79.8(7) . . ?
O5 Sm2 N15 133.2(7) . . ?
O5 Sm2 N17 135.1(7) . . ?
O6 Sm2 Sm3 39.0(5) . . ?
O6 Sm2 Sm4 101.0(5) . . ?
O6 Sm2 O2 89.9(7) . . ?
O6 Sm2 O5 74.8(7) . . ?
O6 Sm2 O8 137.1(7) . . ?
O6 Sm2 O9 70.3(7) . . ?
O6 Sm2 N13 106.2(8) . . ?
O6 Sm2 N15 76.6(7) . . ?
O6 Sm2 N17 146.2(8) . . ?
O8 Sm2 Sm3 98.3(5) . . ?
O8 Sm2 Sm4 36.4(5) . . ?
O8 Sm2 O2 97.5(8) . . ?
O8 Sm2 O5 70.4(7) . . ?
O8 Sm2 O9 72.1(7) . . ?
O8 Sm2 N13 91.7(8) . . ?
O8 Sm2 N15 146.3(7) . . ?
O8 Sm2 N17 76.2(7) . . ?
O9 Sm2 Sm3 42.3(5) . . ?
O9 Sm2 Sm4 46.6(5) . . ?
O9 Sm2 O5 63.3(7) . . ?
O9 Sm2 N13 142.8(7) . . ?
O9 Sm2 N15 136.2(6) . . ?
O9 Sm2 N17 131.7(7) . . ?
N13 Sm2 Sm3 111.7(5) . . ?
N13 Sm2 Sm4 101.4(5) . . ?
N13 Sm2 N15 73.5(7) . . ?
N13 Sm2 N17 72.0(7) . . ?
N15 Sm2 Sm3 115.3(5) . . ?
N15 Sm2 Sm4 173.2(6) . . ?
N17 Sm2 Sm3 173.6(5) . . ?
N17 Sm2 Sm4 112.6(5) . . ?
N17 Sm2 N15 70.5(7) . . ?
Sm2 Sm3 Sm4 59.57(4) . . ?
Sm2 Sm3 Sm5 84.65(5) . . ?
Sm5 Sm3 Sm4 59.33(4) . . ?
O3 Sm3 Sm2 107.1(5) . . ?
O3 Sm3 Sm4 96.8(5) . . ?
O3 Sm3 Sm5 37.6(5) . . ?
O3 Sm3 O5 132.2(7) . . ?
O3 Sm3 O6 103.9(8) . . ?
O3 Sm3 O7 72.5(8) . . ?
O3 Sm3 O9 70.8(7) . . ?
O3 Sm3 N19 80.6(8) . . ?
O3 Sm3 N21 152.2(7) . . ?
O3 Sm3 N23 88.6(8) . . ?
O5 Sm3 Sm2 43.8(5) . . ?
O5 Sm3 Sm4 38.8(5) . . ?
O5 Sm3 Sm5 95.3(5) . . ?
O5 Sm3 N19 144.6(7) . . ?
O5 Sm3 N21 75.6(7) . . ?
O5 Sm3 N23 118.1(8) . . ?
O6 Sm3 Sm2 39.5(5) . . ?
O6 Sm3 Sm4 99.1(5) . . ?
O6 Sm3 Sm5 105.1(5) . . ?
O6 Sm3 O5 75.7(7) . . ?
O6 Sm3 O7 134.0(7) . . ?
O6 Sm3 O9 70.9(7) . . ?
O6 Sm3 N19 84.0(7) . . ?
O6 Sm3 N21 81.2(7) . . ?
O6 Sm3 N23 146.8(7) . . ?
O7 Sm3 Sm2 96.3(5) . . ?
O7 Sm3 Sm4 39.2(5) . . ?
O7 Sm3 Sm5 44.6(6) . . ?
O7 Sm3 O5 74.9(7) . . ?
O7 Sm3 O9 64.6(8) . . ?
O7 Sm3 N19 137.2(8) . . ?
O7 Sm3 N21 123.6(9) . . ?
O7 Sm3 N23 78.9(8) . . ?
O9 Sm3 Sm2 42.7(5) . . ?
O9 Sm3 Sm4 45.0(5) . . ?
O9 Sm3 Sm5 42.0(5) . . ?
O9 Sm3 O5 63.9(7) . . ?
O9 Sm3 N19 135.3(7) . . ?
O9 Sm3 N21 135.0(6) . . ?
O9 Sm3 N23 141.9(7) . . ?
N19 Sm3 Sm2 123.5(6) . . ?
N19 Sm3 Sm4 176.4(6) . . ?
N19 Sm3 Sm5 118.1(6) . . ?
N19 Sm3 N21 72.8(8) . . ?
N21 Sm3 Sm2 94.2(4) . . ?
N21 Sm3 Sm4 109.5(5) . . ?
N21 Sm3 Sm5 167.5(6) . . ?
N23 Sm3 Sm2 161.5(6) . . ?
N23 Sm3 Sm4 110.0(6) . . ?
N23 Sm3 Sm5 103.3(6) . . ?
N23 Sm3 N19 67.7(8) . . ?
N23 Sm3 N21 74.4(7) . . ?
Sm2 Sm4 Sm3 58.47(4) . . ?
Sm5 Sm4 Sm2 83.75(5) . . ?
Sm5 Sm4 Sm3 58.79(4) . . ?
O4 Sm4 Sm2 103.1(6) . . ?
O4 Sm4 Sm3 98.3(5) . . ?
O4 Sm4 Sm5 39.6(5) . . ?
O4 Sm4 O5 133.2(7) . . ?
O4 Sm4 O7 76.5(8) . . ?
O4 Sm4 O9 71.5(7) . . ?
O4 Sm4 N25 131.7(8) . . ?
O4 Sm4 N27 129.5(8) . . ?
O4 Sm4 N29 75.2(8) . . ?
O5 Sm4 Sm2 42.9(5) . . ?
O5 Sm4 Sm3 40.6(4) . . ?
O5 Sm4 Sm5 96.6(5) . . ?
O5 Sm4 O7 77.0(7) . . ?
O5 Sm4 O9 62.0(7) . . ?
O5 Sm4 N25 89.9(8) . . ?
O5 Sm4 N27 78.3(8) . . ?
O5 Sm4 N29 148.4(7) . . ?
O7 Sm4 Sm2 95.6(6) . . ?
O7 Sm4 Sm3 39.6(6) . . ?
O7 Sm4 Sm5 44.2(6) . . ?
O7 Sm4 O9 61.6(7) . . ?
O7 Sm4 N25 145.3(9) . . ?
O7 Sm4 N27 75.1(8) . . ?
O7 Sm4 N29 102.0(8) . . ?
O8 Sm4 Sm2 38.3(6) . . ?
O8 Sm4 Sm3 96.6(6) . . ?
O8 Sm4 Sm5 101.3(6) . . ?
O8 Sm4 O4 95.6(8) . . ?
O8 Sm4 O5 74.3(7) . . ?
O8 Sm4 O7 130.9(8) . . ?
O8 Sm4 O9 69.9(7) . . ?
O8 Sm4 N25 73.3(8) . . ?
O8 Sm4 N27 134.3(8) . . ?
O8 Sm4 N29 123.0(8) . . ?
O9 Sm4 Sm2 42.2(4) . . ?
O9 Sm4 Sm3 40.6(4) . . ?
O9 Sm4 Sm5 42.0(5) . . ?
N25 Sm4 Sm2 96.1(5) . . ?
N25 Sm4 Sm3 129.2(7) . . ?
N25 Sm4 Sm5 170.2(6) . . ?
N25 Sm4 O9 138.3(7) . . ?
N27 Sm4 Sm2 120.4(6) . . ?
N27 Sm4 Sm3 85.1(5) . . ?
N27 Sm4 Sm5 117.7(5) . . ?
N27 Sm4 O9 125.7(7) . . ?
N27 Sm4 N25 70.8(8) . . ?
N29 Sm4 Sm2 161.3(5) . . ?
N29 Sm4 Sm3 140.1(5) . . ?
N29 Sm4 Sm5 104.4(5) . . ?
N29 Sm4 O9 145.5(7) . . ?
N29 Sm4 N25 73.0(8) . . ?
N29 Sm4 N27 71.1(8) . . ?
Sm3 Sm5 Sm4 61.89(4) . . ?
O1 Sm5 Sm3 102.8(7) . . ?
O1 Sm5 Sm4 100.8(6) . . ?
O1 Sm5 O7 133.0(9) . . ?
O1 Sm5 O9 70.5(9) . . ?
O1 Sm5 N31 77.1(9) . . ?
O1 Sm5 N33 76.6(10) . . ?
O1 Sm5 N35 140.4(10) . . ?
O3 Sm5 Sm3 37.1(5) . . ?
O3 Sm5 Sm4 98.8(5) . . ?
O3 Sm5 O1 99.8(9) . . ?
O3 Sm5 O4 137.1(8) . . ?
O3 Sm5 O7 69.8(8) . . ?
O3 Sm5 O9 70.4(7) . . ?
O3 Sm5 N31 75.1(9) . . ?
O3 Sm5 N33 145.1(8) . . ?
O3 Sm5 N35 99.6(9) . . ?
O4 Sm5 Sm3 100.1(6) . . ?
O4 Sm5 Sm4 38.3(6) . . ?
O4 Sm5 O1 90.7(8) . . ?
O4 Sm5 O7 72.7(8) . . ?
O4 Sm5 O9 74.5(7) . . ?
O4 Sm5 N31 147.5(9) . . ?
O4 Sm5 N33 77.7(8) . . ?
O4 Sm5 N35 98.0(9) . . ?
O7 Sm5 Sm3 42.0(6) . . ?
O7 Sm5 Sm4 41.2(5) . . ?
O7 Sm5 N31 136.6(9) . . ?
O7 Sm5 N33 137.1(10) . . ?
O9 Sm5 Sm3 42.1(5) . . ?
O9 Sm5 Sm4 46.7(5) . . ?
O9 Sm5 O7 62.8(7) . . ?
O9 Sm5 N31 126.7(8) . . ?
O9 Sm5 N33 136.1(7) . . ?
O9 Sm5 N35 149.0(9) . . ?
N31 Sm5 Sm3 111.8(7) . . ?
N31 Sm5 Sm4 173.0(6) . . ?
N31 Sm5 N33 70.3(9) . . ?
N33 Sm5 Sm3 177.7(5) . . ?
N33 Sm5 Sm4 116.0(6) . . ?
N35 Sm5 Sm3 113.4(7) . . ?
N35 Sm5 Sm4 109.9(7) . . ?
N35 Sm5 O7 86.2(9) . . ?
N35 Sm5 N31 75.1(9) . . ?
N35 Sm5 N33 67.8(10) . . ?
O10 Sm6 N37 79.6(8) . . ?
O10 Sm6 N39 138.9(8) . . ?
O10 Sm6 N41 72.1(9) . . ?
O10 Sm6 N43 82.3(7) . . ?
O10 Sm6 N45 144.7(10) . . ?
O10 Sm6 N47 118.5(8) . . ?
O11 Sm6 O10 79.0(8) . . ?
O11 Sm6 N37 79.3(8) . . ?
O11 Sm6 N39 119.8(8) . . ?
O11 Sm6 N41 143.5(8) . . ?
O11 Sm6 N43 81.4(9) . . ?
O11 Sm6 N45 73.0(9) . . ?
O11 Sm6 N47 141.3(8) . . ?
N37 Sm6 N39 70.0(7) . . ?
N37 Sm6 N41 74.0(9) . . ?
N37 Sm6 N47 135.0(8) . . ?
N41 Sm6 N39 73.4(9) . . ?
N41 Sm6 N47 73.9(8) . . ?
N43 Sm6 N37 155.7(7) . . ?
N43 Sm6 N39 133.4(7) . . ?
N43 Sm6 N41 115.4(9) . . ?
N43 Sm6 N47 68.5(8) . . ?
N45 Sm6 N37 114.9(9) . . ?
N45 Sm6 N39 75.2(9) . . ?
N45 Sm6 N41 141.4(9) . . ?
N45 Sm6 N43 72.8(9) . . ?
N45 Sm6 N47 75.2(9) . . ?
N47 Sm6 N39 71.2(8) . . ?
Sm9 Sm7 Sm8 61.45(5) . . ?
O11 Sm7 Sm8 104.0(6) . . ?
O11 Sm7 Sm9 98.8(6) . . ?
O11 Sm7 O15 132.4(8) . . ?
O11 Sm7 O18 70.6(7) . . ?
O11 Sm7 N49 141.9(8) . . ?
O11 Sm7 N51 77.2(9) . . ?
O11 Sm7 N53 80.0(9) . . ?
O15 Sm7 Sm8 40.8(5) . . ?
O15 Sm7 Sm9 41.9(6) . . ?
O15 Sm7 N49 85.5(8) . . ?
O15 Sm7 N51 135.0(8) . . ?
O15 Sm7 N53 135.8(9) . . ?
O16 Sm7 Sm8 38.0(5) . . ?
O16 Sm7 Sm9 99.1(5) . . ?
O16 Sm7 O11 94.1(8) . . ?
O16 Sm7 O15 73.4(7) . . ?
O16 Sm7 O17 136.8(8) . . ?
O16 Sm7 O18 70.5(7) . . ?
O16 Sm7 N49 102.3(10) . . ?
O16 Sm7 N51 147.2(8) . . ?
O16 Sm7 N53 75.3(8) . . ?
O17 Sm7 Sm8 99.2(6) . . ?
O17 Sm7 Sm9 37.7(6) . . ?
O17 Sm7 O11 92.1(8) . . ?
O17 Sm7 O15 71.0(8) . . ?
O17 Sm7 O18 71.5(7) . . ?
O17 Sm7 N49 98.7(10) . . ?
O17 Sm7 N51 75.8(8) . . ?
O17 Sm7 N53 147.7(9) . . ?
O18 Sm7 Sm8 44.9(5) . . ?
O18 Sm7 Sm9 42.5(4) . . ?
O18 Sm7 O15 61.9(7) . . ?
O18 Sm7 N49 147.4(7) . . ?
O18 Sm7 N51 132.4(8) . . ?
O18 Sm7 N53 132.4(8) . . ?
N49 Sm7 Sm8 110.1(6) . . ?
N49 Sm7 Sm9 112.0(6) . . ?
N49 Sm7 N53 71.5(9) . . ?
N51 Sm7 Sm8 174.8(6) . . ?
N51 Sm7 Sm9 113.5(6) . . ?
N51 Sm7 N49 70.3(9) . . ?
N51 Sm7 N53 72.0(9) . . ?
N53 Sm7 Sm8 113.1(7) . . ?
N53 Sm7 Sm9 174.1(6) . . ?
Sm7 Sm8 Sm9 58.91(5) . . ?
Sm10 Sm8 Sm7 83.72(5) . . ?
Sm10 Sm8 Sm9 59.15(4) . . ?
O12 Sm8 Sm7 102.1(5) . . ?
O12 Sm8 Sm9 96.5(5) . . ?
O12 Sm8 Sm10 37.4(5) . . ?
O12 Sm8 O14 74.5(7) . . ?
O12 Sm8 O15 131.3(8) . . ?
O12 Sm8 O16 94.1(7) . . ?
O12 Sm8 O18 69.5(7) . . ?
O12 Sm8 N55 122.4(9) . . ?
O12 Sm8 N57 132.8(8) . . ?
O12 Sm8 N59 75.0(7) . . ?
O14 Sm8 Sm7 96.4(5) . . ?
O14 Sm8 Sm9 40.0(5) . . ?
O14 Sm8 Sm10 44.5(5) . . ?
O14 Sm8 O15 76.6(8) . . ?
O14 Sm8 O18 62.0(6) . . ?
O14 Sm8 N55 150.3(7) . . ?
O14 Sm8 N57 78.1(7) . . ?
O14 Sm8 N59 90.5(7) . . ?
O15 Sm8 Sm7 43.9(5) . . ?
O15 Sm8 Sm9 39.9(6) . . ?
O15 Sm8 Sm10 96.3(6) . . ?
O15 Sm8 O18 62.4(7) . . ?
O15 Sm8 N55 101.8(9) . . ?
O15 Sm8 N57 76.2(7) . . ?
O15 Sm8 N59 143.4(7) . . ?
O16 Sm8 Sm7 37.3(5) . . ?
O16 Sm8 Sm9 95.8(6) . . ?
O16 Sm8 Sm10 98.8(6) . . ?
O16 Sm8 O14 129.8(8) . . ?
O16 Sm8 O15 75.6(7) . . ?
O16 Sm8 O18 68.1(7) . . ?
O16 Sm8 N55 76.6(8) . . ?
O16 Sm8 N57 132.6(8) . . ?
O16 Sm8 N59 134.4(8) . . ?
O18 Sm8 Sm7 42.6(5) . . ?
O18 Sm8 Sm9 41.1(4) . . ?
O18 Sm8 Sm10 41.6(5) . . ?
O18 Sm8 N55 143.8(7) . . ?
O18 Sm8 N57 127.1(6) . . ?
N55 Sm8 Sm7 102.6(6) . . ?
N55 Sm8 Sm9 140.6(7) . . ?
N55 Sm8 Sm10 159.5(7) . . ?
N55 Sm8 N57 72.8(8) . . ?
N57 Sm8 Sm7 118.6(6) . . ?
N57 Sm8 Sm9 86.0(5) . . ?
N57 Sm8 Sm10 121.5(5) . . ?
N59 Sm8 Sm7 171.6(5) . . ?
N59 Sm8 Sm9 128.9(5) . . ?
N59 Sm8 Sm10 97.9(5) . . ?
N59 Sm8 O18 139.6(7) . . ?
N59 Sm8 N55 73.1(8) . . ?
N59 Sm8 N57 67.6(8) . . ?
Sm7 Sm9 Sm8 59.63(5) . . ?
Sm7 Sm9 Sm10 84.20(5) . . ?
Sm10 Sm9 Sm8 59.33(4) . . ?
O13 Sm9 Sm7 104.7(5) . . ?
O13 Sm9 Sm8 98.1(6) . . ?
O13 Sm9 Sm10 38.8(6) . . ?
O13 Sm9 O14 75.4(8) . . ?
O13 Sm9 O15 133.1(8) . . ?
O13 Sm9 O17 102.8(8) . . ?
O13 Sm9 O18 70.5(7) . . ?
O13 Sm9 N61 148.7(8) . . ?
O13 Sm9 N63 88.4(10) . . ?
O13 Sm9 N65 79.2(8) . . ?
O14 Sm9 Sm7 96.1(5) . . ?
O14 Sm9 Sm8 39.0(5) . . ?
O14 Sm9 Sm10 44.7(5) . . ?
O14 Sm9 O18 63.2(6) . . ?
O14 Sm9 N61 107.9(9) . . ?
O14 Sm9 N63 146.8(9) . . ?
O14 Sm9 N65 77.1(7) . . ?
O15 Sm9 Sm7 44.4(5) . . ?
O15 Sm9 Sm8 39.3(6) . . ?
O15 Sm9 Sm10 95.9(6) . . ?
O15 Sm9 O14 75.1(8) . . ?
O15 Sm9 O18 63.8(7) . . ?
O15 Sm9 N61 75.8(8) . . ?
O15 Sm9 N63 133.7(10) . . ?
O15 Sm9 N65 127.3(9) . . ?
O17 Sm9 Sm7 38.4(6) . . ?
O17 Sm9 Sm8 98.0(6) . . ?
O17 Sm9 Sm10 106.2(5) . . ?
O17 Sm9 O14 133.5(7) . . ?
O17 Sm9 O15 73.8(8) . . ?
O17 Sm9 O18 72.4(7) . . ?
O17 Sm9 N61 96.8(9) . . ?
O17 Sm9 N63 77.9(9) . . ?
O17 Sm9 N65 149.2(8) . . ?
O18 Sm9 Sm7 42.9(5) . . ?
O18 Sm9 Sm8 43.7(5) . . ?
O18 Sm9 Sm10 41.5(5) . . ?
O18 Sm9 N61 139.6(8) . . ?
O18 Sm9 N63 138.0(7) . . ?
O18 Sm9 N65 134.5(7) . . ?
N61 Sm9 Sm7 105.8(7) . . ?
N61 Sm9 Sm8 103.0(7) . . ?
N61 Sm9 Sm10 152.4(8) . . ?
N63 Sm9 Sm7 116.2(7) . . ?
N63 Sm9 Sm8 173.0(8) . . ?
N63 Sm9 Sm10 127.1(8) . . ?
N63 Sm9 N61 72.1(10) . . ?
N63 Sm9 N65 71.4(9) . . ?
N65 Sm9 Sm7 171.2(7) . . ?
N65 Sm9 Sm8 112.3(6) . . ?
N65 Sm9 Sm10 94.5(5) . . ?
N65 Sm9 N61 71.6(9) . . ?
Sm9 Sm10 Sm8 61.51(5) . . ?
O10 Sm10 Sm8 101.0(6) . . ?
O10 Sm10 Sm9 104.5(6) . . ?
O10 Sm10 O13 99.0(8) . . ?
O10 Sm10 O14 133.9(8) . . ?
O10 Sm10 O18 72.4(7) . . ?
O10 Sm10 N67 143.6(7) . . ?
O10 Sm10 N69 76.5(7) . . ?
O10 Sm10 N71 80.5(9) . . ?
O12 Sm10 Sm8 37.4(5) . . ?
O12 Sm10 Sm9 98.9(5) . . ?
O12 Sm10 O10 90.5(7) . . ?
O12 Sm10 O13 134.9(8) . . ?
O12 Sm10 O14 71.2(7) . . ?
O12 Sm10 O18 72.4(7) . . ?
O12 Sm10 N67 96.2(7) . . ?
O12 Sm10 N69 78.4(7) . . ?
O12 Sm10 N71 147.7(8) . . ?
O13 Sm10 Sm8 97.6(6) . . ?
O13 Sm10 Sm9 36.0(6) . . ?
O13 Sm10 O14 70.7(7) . . ?
O13 Sm10 O18 68.8(7) . . ?
O13 Sm10 N67 101.3(7) . . ?
O13 Sm10 N69 146.7(7) . . ?
O13 Sm10 N71 77.4(9) . . ?
O14 Sm10 Sm8 40.7(5) . . ?
O14 Sm10 Sm9 42.1(5) . . ?
O14 Sm10 N69 135.5(7) . . ?
O14 Sm10 N71 135.4(8) . . ?
O18 Sm10 Sm8 45.0(5) . . ?
O18 Sm10 Sm9 42.2(4) . . ?
O18 Sm10 O14 61.8(6) . . ?
O18 Sm10 N67 143.5(6) . . ?
O18 Sm10 N69 136.7(6) . . ?
O18 Sm10 N71 131.9(8) . . ?
N67 Sm10 Sm8 105.9(5) . . ?
N67 Sm10 Sm9 109.7(5) . . ?
N67 Sm10 O14 81.6(6) . . ?
N67 Sm10 N69 70.0(6) . . ?
N67 Sm10 N71 74.9(8) . . ?
N69 Sm10 Sm8 115.7(5) . . ?
N69 Sm10 Sm9 177.2(5) . . ?
N71 Sm10 Sm8 174.9(7) . . ?
N71 Sm10 Sm9 113.4(7) . . ?
N71 Sm10 N69 69.3(8) . . ?
Sm1 O1 Sm5 163.1(14) . . ?
Sm1 O2 Sm2 160.0(11) . . ?
Sm3 O3 Sm5 105.4(8) . . ?
Sm4 O4 Sm5 102.1(9) . . ?
Sm2 O5 H5 120.3 . . ?
Sm3 O5 Sm2 92.9(7) . . ?
Sm3 O5 H5 120.3 . . ?
Sm4 O5 Sm2 96.8(7) . . ?
Sm4 O5 Sm3 100.6(7) . . ?
Sm4 O5 H5 120.3 . . ?
Sm3 O6 Sm2 101.5(8) . . ?
Sm3 O7 Sm5 93.5(8) . . ?
Sm3 O7 H7 120.5 . . ?
Sm4 O7 Sm3 101.2(9) . . ?
Sm4 O7 Sm5 94.7(8) . . ?
Sm4 O7 H7 120.5 . . ?
Sm5 O7 H7 120.5 . . ?
Sm4 O8 Sm2 105.2(8) . . ?
Sm2 O9 Sm4 91.2(6) . . ?
Sm3 O9 Sm2 95.0(8) . . ?
Sm3 O9 Sm4 94.3(7) . . ?
Sm5 O9 Sm2 168.6(10) . . ?
Sm5 O9 Sm3 95.9(7) . . ?
Sm5 O9 Sm4 91.3(7) . . ?
Sm10 O10 Sm6 162.4(11) . . ?
Sm6 O11 Sm7 163.7(11) . . ?
Sm10 O12 Sm8 105.2(8) . . ?
Sm9 O13 Sm10 105.2(9) . . ?
Sm8 O14 Sm9 101.0(8) . . ?
Sm8 O14 Sm10 94.7(6) . . ?
Sm8 O14 H14A 120.6 . . ?
Sm9 O14 Sm10 93.2(7) . . ?
Sm9 O14 H14A 120.6 . . ?
Sm10 O14 H14A 120.6 . . ?
Sm7 O15 H15A 120.4 . . ?
Sm8 O15 Sm7 95.3(7) . . ?
Sm8 O15 Sm9 100.8(9) . . ?
Sm8 O15 H15A 120.4 . . ?
Sm9 O15 Sm7 93.6(8) . . ?
Sm9 O15 H15A 120.4 . . ?
Sm7 O16 Sm8 104.7(8) . . ?
Sm9 O17 Sm7 103.8(9) . . ?
Sm7 O18 Sm8 92.6(7) . . ?
Sm9 O18 Sm7 94.7(7) . . ?
Sm9 O18 Sm8 95.2(6) . . ?
Sm10 O18 Sm7 167.1(8) . . ?
Sm10 O18 Sm8 93.3(7) . . ?
Sm10 O18 Sm9 96.3(7) . . ?
N2 N1 Sm1 127.2(17) . . ?
C1 N1 Sm1 129.8(16) . . ?
C1 N1 N2 103(2) . . ?
N1 N2 B1 121(2) . . ?
C3 N2 N1 111(2) . . ?
C3 N2 B1 128(2) . . ?
N4 N3 Sm1 121.1(18) . . ?
N4 N3 C4 109(2) . . ?
C4 N3 Sm1 128.9(18) . . ?
N3 N4 C6 107(3) . . ?
N3 N4 B1 124(3) . . ?
C6 N4 B1 129(3) . . ?
N6 N5 Sm1 124.1(18) . . ?
N6 N5 C7 109(3) . . ?
C7 N5 Sm1 126.3(18) . . ?
N5 N6 C9 105(3) . . ?
N5 N6 B1 123(3) . . ?
C9 N6 B1 131(3) . . ?
N8 N7 Sm1 122.6(16) . . ?
N8 N7 C10 107(2) . . ?
C10 N7 Sm1 130.5(15) . . ?
N7 N8 B2 121(2) . . ?
C12 N8 N7 109(2) . . ?
C12 N8 B2 130(2) . . ?
N10 N9 Sm1 121.8(18) . . ?
C13 N9 Sm1 124.1(19) . . ?
C13 N9 N10 114(3) . . ?
N9 N10 C15 104(3) . . ?
N9 N10 B2 121(3) . . ?
C15 N10 B2 135(3) . . ?
N12 N11 Sm1 123(2) . . ?
C16 N11 Sm1 131(2) . . ?
C16 N11 N12 105(3) . . ?
N11 N12 B2 119(3) . . ?
C18 N12 N11 110(3) . . ?
C18 N12 B2 131(3) . . ?
N14 N13 Sm2 124.4(17) . . ?
C19 N13 Sm2 131.3(18) . . ?
C19 N13 N14 104(2) . . ?
N13 N14 C21 111(2) . . ?
N13 N14 B3 123(2) . . ?
C21 N14 B3 126(2) . . ?
N16 N15 Sm2 122.7(17) . . ?
C22 N15 Sm2 127.5(17) . . ?
C22 N15 N16 109(2) . . ?
N15 N16 B3 125(2) . . ?
C24 N16 N15 105(2) . . ?
C24 N16 B3 130(2) . . ?
N18 N17 Sm2 123.7(16) . . ?
N18 N17 C25 107(2) . . ?
C25 N17 Sm2 128.8(16) . . ?
N17 N18 B3 123(2) . . ?
C27 N18 N17 107(2) . . ?
C27 N18 B3 129(2) . . ?
N20 N19 Sm3 123.6(17) . . ?
C28 N19 Sm3 126.4(18) . . ?
C28 N19 N20 108(3) . . ?
N19 N20 C30 110(3) . . ?
N19 N20 B4 123(2) . . ?
C30 N20 B4 127(3) . . ?
N22 N21 Sm3 122.9(16) . . ?
N22 N21 C31 110(2) . . ?
C31 N21 Sm3 125.8(18) . . ?
N21 N22 C33 106(2) . . ?
N21 N22 B4 126(3) . . ?
C33 N22 B4 124(3) . . ?
N24 N23 Sm3 125.1(18) . . ?
N24 N23 C34 105(2) . . ?
C34 N23 Sm3 125(2) . . ?
N23 N24 C36 113(2) . . ?
N23 N24 B4 123(2) . . ?
C36 N24 B4 121(2) . . ?
N26 N25 Sm4 125.0(16) . . ?
C37 N25 Sm4 128(2) . . ?
C37 N25 N26 107(3) . . ?
N25 N26 C39 104(2) . . ?
N25 N26 B5 121(3) . . ?
C39 N26 B5 135(3) . . ?
N28 N27 Sm4 123.5(17) . . ?
N28 N27 C40 104(2) . . ?
C40 N27 Sm4 131.9(19) . . ?
N27 N28 B5 124(3) . . ?
C42 N28 N27 113(2) . . ?
C42 N28 B5 123(3) . . ?
N30 N29 Sm4 124.3(18) . . ?
C43 N29 Sm4 133(2) . . ?
C43 N29 N30 102(3) . . ?
N29 N30 B5 123(3) . . ?
C45 N30 N29 113(3) . . ?
C45 N30 B5 123(3) . . ?
N32 N31 Sm5 123(2) . . ?
N32 N31 C46 109(3) . . ?
C46 N31 Sm5 127(2) . . ?
N31 N32 C48 103(3) . . ?
N31 N32 B6 122(3) . . ?
C48 N32 B6 131(4) . . ?
N34 N33 Sm5 123.5(19) . . ?
C49 N33 Sm5 130.6(18) . . ?
C49 N33 N34 106(3) . . ?
N33 N34 B6 122(3) . . ?
C51 N34 N33 109(2) . . ?
C51 N34 B6 130(3) . . ?
N36 N35 Sm5 127(3) . . ?
N36 N35 C52 104(3) . . ?
C52 N35 Sm5 129(2) . . ?
N35 N36 B6 121(4) . . ?
C54 N36 N35 111(3) . . ?
C54 N36 B6 127(4) . . ?
N38 N37 Sm6 123.1(16) . . ?
C55 N37 Sm6 132(2) . . ?
C55 N37 N38 105(3) . . ?
N37 N38 B7 118(3) . . ?
C57 N38 N37 108(3) . . ?
C57 N38 B7 134(3) . . ?
N40 N39 Sm6 119.9(17) . . ?
N40 N39 C58 109(3) . . ?
C58 N39 Sm6 128(2) . . ?
N39 N40 C60 106(3) . . ?
N39 N40 B7 122(3) . . ?
C60 N40 B7 132(3) . . ?
N42 N41 Sm6 123(2) . . ?
C61 N41 Sm6 130(3) . . ?
C61 N41 N42 107(3) . . ?
N41 N42 B7 118(3) . . ?
C63 N42 N41 107(3) . . ?
C63 N42 B7 136(4) . . ?
N44 N43 Sm6 124.7(18) . . ?
N44 N43 C64 106(2) . . ?
C64 N43 Sm6 129.4(18) . . ?
N43 N44 C66 111(3) . . ?
N43 N44 B8 118(3) . . ?
C66 N44 B8 131(3) . . ?
N46 N45 Sm6 122(2) . . ?
N46 N45 C67 106(3) . . ?
C67 N45 Sm6 132(2) . . ?
N45 N46 B8 123(4) . . ?
C69 N46 N45 107(4) . . ?
C69 N46 B8 131(3) . . ?
N48 N47 Sm6 122.6(18) . . ?
N48 N47 C70 109(2) . . ?
C70 N47 Sm6 126.6(19) . . ?
N47 N48 C72 108(3) . . ?
N47 N48 B8 119(3) . . ?
C72 N48 B8 132(3) . . ?
N50 N49 Sm7 121.1(19) . . ?
N50 N49 C73 113(3) . . ?
C73 N49 Sm7 126(2) . . ?
N49 N50 C75 101(3) . . ?
N49 N50 B9 122(3) . . ?
C75 N50 B9 136(3) . . ?
N52 N51 Sm7 124(2) . . ?
N52 N51 C76 106(3) . . ?
C76 N51 Sm7 129(3) . . ?
N51 N52 C78 107(4) . . ?
N51 N52 B9 118(3) . . ?
C78 N52 B9 134(4) . . ?
N54 N53 Sm7 125(2) . . ?
N54 N53 C79 105(3) . . ?
C79 N53 Sm7 130(2) . . ?
N53 N54 C81 108(3) . . ?
N53 N54 B9 118(3) . . ?
C81 N54 B9 134(4) . . ?
N56 N55 Sm8 125(2) . . ?
N56 N55 C82 109(3) . . ?
C82 N55 Sm8 124(2) . . ?
N55 N56 C84 109(3) . . ?
N55 N56 B10 124(3) . . ?
C84 N56 B10 128(3) . . ?
N58 N57 Sm8 121.7(15) . . ?
C85 N57 Sm8 130.2(18) . . ?
C85 N57 N58 108(2) . . ?
N57 N58 B10 123(2) . . ?
C87 N58 N57 108(2) . . ?
C87 N58 B10 127(3) . . ?
N60 N59 Sm8 126.4(18) . . ?
C88 N59 Sm8 132.2(18) . . ?
C88 N59 N60 101(2) . . ?
N59 N60 B10 121(3) . . ?
C90 N60 N59 111(3) . . ?
C90 N60 B10 127(3) . . ?
N62 N61 Sm9 121(2) . . ?
C91 N61 Sm9 132(2) . . ?
C91 N61 N62 107(3) . . ?
N61 N62 C93 108(3) . . ?
N61 N62 B11 127(3) . . ?
C93 N62 B11 125(3) . . ?
N64 N63 Sm9 126(2) . . ?
N64 N63 C94 107(3) . . ?
C94 N63 Sm9 127(2) . . ?
N63 N64 C96 107(3) . . ?
N63 N64 B11 122(3) . . ?
C96 N64 B11 130(3) . . ?
N66 N65 Sm9 125.2(19) . . ?
N66 N65 C97 105(2) . . ?
C97 N65 Sm9 129.9(17) . . ?
N65 N66 C99 111(3) . . ?
N65 N66 B11 121(3) . . ?
C99 N66 B11 128(3) . . ?
N68 N67 Sm10 123.3(14) . . ?
N68 N67 C100 103(2) . . ?
C100 N67 Sm10 133.1(18) . . ?
N67 N68 C102 112(2) . . ?
N67 N68 B12 122(2) . . ?
C102 N68 B12 126(2) . . ?
N70 N69 Sm10 121.7(15) . . ?
N70 N69 C103 113(2) . . ?
C103 N69 Sm10 125.0(17) . . ?
N69 N70 C105 103(2) . . ?
N69 N70 B12 123(2) . . ?
C105 N70 B12 133(3) . . ?
N72 N71 Sm10 125(2) . . ?
C106 N71 Sm10 123(2) . . ?
C106 N71 N72 112(3) . . ?
N71 N72 C108 103(3) . . ?
N71 N72 B12 120(3) . . ?
C108 N72 B12 135(3) . . ?
N1 C1 H1 123.5 . . ?
N1 C1 C2 113(3) . . ?
C2 C1 H1 123.5 . . ?
C1 C2 H2 127.8 . . ?
C3 C2 C1 104(3) . . ?
C3 C2 H2 127.8 . . ?
N2 C3 H3 125.7 . . ?
C2 C3 N2 109(3) . . ?
C2 C3 H3 125.7 . . ?
N3 C4 H4 126.3 . . ?
C5 C4 N3 107(3) . . ?
C5 C4 H4 126.3 . . ?
C4 C5 H5A 126.2 . . ?
C4 C5 C6 108(3) . . ?
C6 C5 H5A 126.2 . . ?
N4 C6 H6 125.6 . . ?
C5 C6 N4 109(3) . . ?
C5 C6 H6 125.6 . . ?
N5 C7 H7A 125.7 . . ?
C8 C7 N5 109(3) . . ?
C8 C7 H7A 125.7 . . ?
C7 C8 H8 127.3 . . ?
C9 C8 C7 105(3) . . ?
C9 C8 H8 127.3 . . ?
N6 C9 H9 124.8 . . ?
C8 C9 N6 110(3) . . ?
C8 C9 H9 124.8 . . ?
N7 C10 H10 125.5 . . ?
N7 C10 C11 109(2) . . ?
C11 C10 H10 125.5 . . ?
C10 C11 H11 126.5 . . ?
C12 C11 C10 107(2) . . ?
C12 C11 H11 126.5 . . ?
N8 C12 C11 109(2) . . ?
N8 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
N9 C13 H13 128.6 . . ?
N9 C13 C14 103(3) . . ?
C14 C13 H13 128.6 . . ?
C13 C14 H14 124.6 . . ?
C13 C14 C15 111(4) . . ?
C15 C14 H14 124.6 . . ?
N10 C15 C14 108(3) . . ?
N10 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
N11 C16 H16 125.1 . . ?
N11 C16 C17 110(3) . . ?
C17 C16 H16 125.1 . . ?
C16 C17 H17 126.5 . . ?
C18 C17 C16 107(3) . . ?
C18 C17 H17 126.5 . . ?
N12 C18 C17 108(3) . . ?
N12 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
N13 C19 H19 124.3 . . ?
N13 C19 C20 111(3) . . ?
C20 C19 H19 124.3 . . ?
C19 C20 H20 126.9 . . ?
C21 C20 C19 106(3) . . ?
C21 C20 H20 126.9 . . ?
N14 C21 H21 126.3 . . ?
C20 C21 N14 107(3) . . ?
C20 C21 H21 126.3 . . ?
N15 C22 H22 125.6 . . ?
N15 C22 C23 109(3) . . ?
C23 C22 H22 125.6 . . ?
C22 C23 H23 127.3 . . ?
C24 C23 C22 105(3) . . ?
C24 C23 H23 127.3 . . ?
N16 C24 H24 124.4 . . ?
C23 C24 N16 111(3) . . ?
C23 C24 H24 124.4 . . ?
N17 C25 H25 125.3 . . ?
C26 C25 N17 109(2) . . ?
C26 C25 H25 125.3 . . ?
C25 C26 H26 127.1 . . ?
C25 C26 C27 106(3) . . ?
C27 C26 H26 127.1 . . ?
N18 C27 C26 110(3) . . ?
N18 C27 H27 125.1 . . ?
C26 C27 H27 125.1 . . ?
N19 C28 H28 126.8 . . ?
N19 C28 C29 106(3) . . ?
C29 C28 H28 126.8 . . ?
C28 C29 H29 124.7 . . ?
C30 C29 C28 111(3) . . ?
C30 C29 H29 124.7 . . ?
N20 C30 H30 127.5 . . ?
C29 C30 N20 105(3) . . ?
C29 C30 H30 127.5 . . ?
N21 C31 H31 126.6 . . ?
N21 C31 C32 107(3) . . ?
C32 C31 H31 126.6 . . ?
C31 C32 H32 126.2 . . ?
C33 C32 C31 108(3) . . ?
C33 C32 H32 126.2 . . ?
N22 C33 H33 125.3 . . ?
C32 C33 N22 109(3) . . ?
C32 C33 H33 125.3 . . ?
N23 C34 H34 126.2 . . ?
N23 C34 C35 108(3) . . ?
C35 C34 H34 126.2 . . ?
C34 C35 H35 124.4 . . ?
C36 C35 C34 111(3) . . ?
C36 C35 H35 124.4 . . ?
N24 C36 H36 128.4 . . ?
C35 C36 N24 103(2) . . ?
C35 C36 H36 128.4 . . ?
N25 C37 H37 123.6 . . ?
N25 C37 C38 113(3) . . ?
C38 C37 H37 123.6 . . ?
C37 C38 H38 129.6 . . ?
C37 C38 C39 101(3) . . ?
C39 C38 H38 129.6 . . ?
N26 C39 H39 122.9 . . ?
C38 C39 N26 114(3) . . ?
C38 C39 H39 122.9 . . ?
N27 C40 H40 125.6 . . ?
C41 C40 N27 109(3) . . ?
C41 C40 H40 125.6 . . ?
C40 C41 H41 125.3 . . ?
C42 C41 C40 109(3) . . ?
C42 C41 H41 125.3 . . ?
N28 C42 C41 105(3) . . ?
N28 C42 H42 127.7 . . ?
C41 C42 H42 127.7 . . ?
N29 C43 H43 124.1 . . ?
N29 C43 C44 112(3) . . ?
C44 C43 H43 124.1 . . ?
C43 C44 H44 126.4 . . ?
C45 C44 C43 107(4) . . ?
C45 C44 H44 126.4 . . ?
N30 C45 C44 105(3) . . ?
N30 C45 H45 127.5 . . ?
C44 C45 H45 127.5 . . ?
N31 C46 H46 125.4 . . ?
C47 C46 N31 109(4) . . ?
C47 C46 H46 125.4 . . ?
C46 C47 H47 128.4 . . ?
C46 C47 C48 103(4) . . ?
C48 C47 H47 128.4 . . ?
N32 C48 H48 123.5 . . ?
C47 C48 N32 113(4) . . ?
C47 C48 H48 123.5 . . ?
N33 C49 H49 124.6 . . ?
N33 C49 C50 111(3) . . ?
C50 C49 H49 124.6 . . ?
C49 C50 H50 127.1 . . ?
C51 C50 C49 106(3) . . ?
C51 C50 H50 127.1 . . ?
N34 C51 C50 109(3) . . ?
N34 C51 H51 125.7 . . ?
C50 C51 H51 125.7 . . ?
N35 C52 H52 124.7 . . ?
C53 C52 N35 111(4) . . ?
C53 C52 H52 124.7 . . ?
C52 C53 H53 127.2 . . ?
C52 C53 C54 106(4) . . ?
C54 C53 H53 127.2 . . ?
N36 C54 C53 109(4) . . ?
N36 C54 H54 125.4 . . ?
C53 C54 H54 125.4 . . ?
N37 C55 H55 123.8 . . ?
N37 C55 C56 112(3) . . ?
C56 C55 H55 123.8 . . ?
C55 C56 H56 128.0 . . ?
C55 C56 C57 104(3) . . ?
C57 C56 H56 128.0 . . ?
N38 C57 C56 110(3) . . ?
N38 C57 H57 124.8 . . ?
C56 C57 H57 124.8 . . ?
N39 C58 H58 125.4 . . ?
N39 C58 C59 109(3) . . ?
C59 C58 H58 125.4 . . ?
C58 C59 H59 127.8 . . ?
C58 C59 C60 104(3) . . ?
C60 C59 H59 127.8 . . ?
N40 C60 C59 111(3) . . ?
N40 C60 H60 124.7 . . ?
C59 C60 H60 124.7 . . ?
N41 C61 H61 124.7 . . ?
N41 C61 C62 111(4) . . ?
C62 C61 H61 124.7 . . ?
C61 C62 H62 127.8 . . ?
C63 C62 C61 104(4) . . ?
C63 C62 H62 127.8 . . ?
N42 C63 C62 111(3) . . ?
N42 C63 H63 124.4 . . ?
C62 C63 H63 124.4 . . ?
N43 C64 H64 125.1 . . ?
N43 C64 C65 110(3) . . ?
C65 C64 H64 125.1 . . ?
C64 C65 H65 126.7 . . ?
C66 C65 C64 107(3) . . ?
C66 C65 H65 126.7 . . ?
N44 C66 C65 107(3) . . ?
N44 C66 H66 126.5 . . ?
C65 C66 H66 126.5 . . ?
N45 C67 H67 123.9 . . ?
N45 C67 C68 112(4) . . ?
C68 C67 H67 123.9 . . ?
C67 C68 H68 129.5 . . ?
C69 C68 C67 101(4) . . ?
C69 C68 H68 129.5 . . ?
N46 C69 C68 113(4) . . ?
N46 C69 H69 123.6 . . ?
C68 C69 H69 123.6 . . ?
N47 C70 H70 126.2 . . ?
N47 C70 C71 108(3) . . ?
C71 C70 H70 126.2 . . ?
C70 C71 H71 126.8 . . ?
C72 C71 C70 106(3) . . ?
C72 C71 H71 126.8 . . ?
N48 C72 C71 108(3) . . ?
N48 C72 H72 125.8 . . ?
C71 C72 H72 125.8 . . ?
N49 C73 H73 126.3 . . ?
N49 C73 C74 107(3) . . ?
C74 C73 H73 126.3 . . ?
C73 C74 H74 128.6 . . ?
C75 C74 C73 103(3) . . ?
C75 C74 H74 128.6 . . ?
N50 C75 C74 115(3) . . ?
N50 C75 H75 122.6 . . ?
C74 C75 H75 122.6 . . ?
N51 C76 H76 123.0 . . ?
N51 C76 C77 114(4) . . ?
C77 C76 H76 123.0 . . ?
C76 C77 H77 129.9 . . ?
C78 C77 C76 100(5) . . ?
C78 C77 H77 129.9 . . ?
N52 C78 C77 113(5) . . ?
N52 C78 H78 123.6 . . ?
C77 C78 H78 123.6 . . ?
N53 C79 H79 122.8 . . ?
N53 C79 C80 114(4) . . ?
C80 C79 H79 122.8 . . ?
C79 C80 H80 129.8 . . ?
C81 C80 C79 100(4) . . ?
C81 C80 H80 129.8 . . ?
N54 C81 C80 113(4) . . ?
N54 C81 H81 123.7 . . ?
C80 C81 H81 123.7 . . ?
N55 C82 H82 126.6 . . ?
N55 C82 C83 107(3) . . ?
C83 C82 H82 126.6 . . ?
C82 C83 H83 126.0 . . ?
C84 C83 C82 108(3) . . ?
C84 C83 H83 126.0 . . ?
N56 C84 C83 107(3) . . ?
N56 C84 H84 126.5 . . ?
C83 C84 H84 126.5 . . ?
N57 C85 H85 125.4 . . ?
N57 C85 C86 109(3) . . ?
C86 C85 H85 125.4 . . ?
C85 C86 H86 127.2 . . ?
C87 C86 C85 106(3) . . ?
C87 C86 H86 127.2 . . ?
N58 C87 C86 109(3) . . ?
N58 C87 H87 125.5 . . ?
C86 C87 H87 125.5 . . ?
N59 C88 H88 121.5 . . ?
N59 C88 C89 117(3) . . ?
C89 C88 H88 121.5 . . ?
C88 C89 H89 130.0 . . ?
C90 C89 C88 100(3) . . ?
C90 C89 H89 130.0 . . ?
N60 C90 C89 111(3) . . ?
N60 C90 H90 124.6 . . ?
C89 C90 H90 124.6 . . ?
N61 C91 H91 124.7 . . ?
N61 C91 C92 111(4) . . ?
C92 C91 H91 124.7 . . ?
C91 C92 H92 128.0 . . ?
C93 C92 C91 104(3) . . ?
C93 C92 H92 128.0 . . ?
N62 C93 C92 110(3) . . ?
N62 C93 H93 124.9 . . ?
C92 C93 H93 124.9 . . ?
N63 C94 H94 124.3 . . ?
N63 C94 C95 111(3) . . ?
C95 C94 H94 124.3 . . ?
C94 C95 H95 128.5 . . ?
C94 C95 C96 103(4) . . ?
C96 C95 H95 128.5 . . ?
N64 C96 C95 111(4) . . ?
N64 C96 H96 124.6 . . ?
C95 C96 H96 124.6 . . ?
N65 C97 H97 124.2 . . ?
N65 C97 C98 112(3) . . ?
C98 C97 H97 124.2 . . ?
C97 C98 H98 127.7 . . ?
C99 C98 C97 105(3) . . ?
C99 C98 H98 127.7 . . ?
N66 C99 C98 108(3) . . ?
N66 C99 H99 126.0 . . ?
C98 C99 H99 126.0 . . ?
N67 C100 H100 123.6 . . ?
N67 C100 C101 113(3) . . ?
C101 C100 H100 123.6 . . ?
C100 C101 H101 128.0 . . ?
C102 C101 C100 104(3) . . ?
C102 C101 H101 128.0 . . ?
N68 C102 C101 108(3) . . ?
N68 C102 H102 125.9 . . ?
C101 C102 H102 125.9 . . ?
N69 C103 H103 126.8 . . ?
N69 C103 C104 106(2) . . ?
C104 C103 H103 126.8 . . ?
C103 C104 H104 127.4 . . ?
C103 C104 C105 105(3) . . ?
C105 C104 H104 127.4 . . ?
N70 C105 C104 112(3) . . ?
N70 C105 H105 123.9 . . ?
C104 C105 H105 123.9 . . ?
N71 C106 H106 126.3 . . ?
N71 C106 C107 107(4) . . ?
C107 C106 H106 126.3 . . ?
C106 C107 H107 127.6 . . ?
C108 C107 C106 105(4) . . ?
C108 C107 H107 127.6 . . ?
N72 C108 C107 112(4) . . ?
N72 C108 H108 123.8 . . ?
C107 C108 H108 123.8 . . ?
N2 B1 H1A 109.6 . . ?
N4 B1 N2 108(3) . . ?
N4 B1 N6 110(3) . . ?
N4 B1 H1A 109.6 . . ?
N6 B1 N2 110(3) . . ?
N6 B1 H1A 109.6 . . ?
N8 B2 N10 112(3) . . ?
N8 B2 N12 116(3) . . ?
N8 B2 H2A 106.0 . . ?
N10 B2 N12 110(3) . . ?
N10 B2 H2A 106.0 . . ?
N12 B2 H2A 106.0 . . ?
N14 B3 N18 108(3) . . ?
N14 B3 H3A 109.8 . . ?
N16 B3 N14 113(2) . . ?
N16 B3 N18 106(2) . . ?
N16 B3 H3A 109.8 . . ?
N18 B3 H3A 109.8 . . ?
N20 B4 H4A 111.3 . . ?
N22 B4 N20 106(3) . . ?
N22 B4 N24 115(3) . . ?
N22 B4 H4A 111.3 . . ?
N24 B4 N20 101(3) . . ?
N24 B4 H4A 111.3 . . ?
N26 B5 N28 112(4) . . ?
N26 B5 N30 109(3) . . ?
N26 B5 H5B 109.4 . . ?
N28 B5 N30 108(3) . . ?
N28 B5 H5B 109.4 . . ?
N30 B5 H5B 109.4 . . ?
N32 B6 H6A 108.9 . . ?
N34 B6 N32 112(4) . . ?
N34 B6 N36 109(4) . . ?
N34 B6 H6A 108.9 . . ?
N36 B6 N32 109(4) . . ?
N36 B6 H6A 108.9 . . ?
N38 B7 H7B 104.7 . . ?
N40 B7 N38 117(4) . . ?
N40 B7 N42 114(3) . . ?
N40 B7 H7B 104.7 . . ?
N42 B7 N38 111(3) . . ?
N42 B7 H7B 104.7 . . ?
N44 B8 H8A 106.2 . . ?
N46 B8 N44 114(4) . . ?
N46 B8 N48 115(4) . . ?
N46 B8 H8A 106.2 . . ?
N48 B8 N44 108(4) . . ?
N48 B8 H8A 106.2 . . ?
N50 B9 N52 108(4) . . ?
N50 B9 H9A 106.0 . . ?
N52 B9 H9A 106.0 . . ?
N54 B9 N50 118(4) . . ?
N54 B9 N52 112(4) . . ?
N54 B9 H9A 106.0 . . ?
N56 B10 N58 109(3) . . ?
N56 B10 N60 113(3) . . ?
N56 B10 H10A 109.9 . . ?
N58 B10 H10A 109.9 . . ?
N60 B10 N58 105(3) . . ?
N60 B10 H10A 109.9 . . ?
N62 B11 N64 116(3) . . ?
N62 B11 N66 109(3) . . ?
N62 B11 H11A 110.1 . . ?
N64 B11 N66 101(3) . . ?
N64 B11 H11A 110.1 . . ?
N66 B11 H11A 110.1 . . ?
N68 B12 H12A 108.3 . . ?
N70 B12 N68 113(3) . . ?
N70 B12 N72 114(3) . . ?
N70 B12 H12A 108.3 . . ?
N72 B12 N68 105(3) . . ?
N72 B12 H12A 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 N1 N2 C3 180(2) . . . . ?
Sm1 N1 N2 B1 -4(4) . . . . ?
Sm1 N1 C1 C2 -177(2) . . . . ?
Sm1 N3 N4 C6 -170(2) . . . . ?
Sm1 N3 N4 B1 9(5) . . . . ?
Sm1 N3 C4 C5 165(3) . . . . ?
Sm1 N5 N6 C9 178(3) . . . . ?
Sm1 N5 N6 B1 -7(4) . . . . ?
Sm1 N5 C7 C8 -171(3) . . . . ?
Sm1 N7 N8 C12 177(2) . . . . ?
Sm1 N7 N8 B2 -8(4) . . . . ?
Sm1 N7 C10 C11 -177(2) . . . . ?
Sm1 N9 N10 C15 178(3) . . . . ?
Sm1 N9 N10 B2 -9(4) . . . . ?
Sm1 N9 C13 C14 -177(3) . . . . ?
Sm1 N11 N12 C18 -177(3) . . . . ?
Sm1 N11 N12 B2 7(5) . . . . ?
Sm1 N11 C16 C17 175(3) . . . . ?
Sm2 N13 N14 C21 -179(2) . . . . ?
Sm2 N13 N14 B3 -4(4) . . . . ?
Sm2 N13 C19 C20 177(3) . . . . ?
Sm2 N15 N16 C24 174(2) . . . . ?
Sm2 N15 N16 B3 -3(4) . . . . ?
Sm2 N15 C22 C23 -173(2) . . . . ?
Sm2 N17 N18 C27 164(3) . . . . ?
Sm2 N17 N18 B3 -4(4) . . . . ?
Sm2 N17 C25 C26 -166(2) . . . . ?
Sm3 N19 N20 C30 163(2) . . . . ?
Sm3 N19 N20 B4 -18(4) . . . . ?
Sm3 N19 C28 C29 -166(2) . . . . ?
Sm3 N21 N22 C33 -167(2) . . . . ?
Sm3 N21 N22 B4 -8(5) . . . . ?
Sm3 N21 C31 C32 165(3) . . . . ?
Sm3 N23 N24 C36 155(2) . . . . ?
Sm3 N23 N24 B4 -9(4) . . . . ?
Sm3 N23 C34 C35 -156(2) . . . . ?
Sm4 N25 N26 C39 179(2) . . . . ?
Sm4 N25 N26 B5 -4(4) . . . . ?
Sm4 N25 C37 C38 176(3) . . . . ?
Sm4 N27 N28 C42 -173(2) . . . . ?
Sm4 N27 N28 B5 2(4) . . . . ?
Sm4 N27 C40 C41 169(2) . . . . ?
Sm4 N29 N30 C45 178(2) . . . . ?
Sm4 N29 N30 B5 8(4) . . . . ?
Sm4 N29 C43 C44 179(2) . . . . ?
Sm5 N31 N32 C48 -177(3) . . . . ?
Sm5 N31 N32 B6 -17(5) . . . . ?
Sm5 N31 C46 C47 -177(3) . . . . ?
Sm5 N33 N34 C51 174(3) . . . . ?
Sm5 N33 N34 B6 -3(5) . . . . ?
Sm5 N33 C49 C50 -174(3) . . . . ?
Sm5 N35 N36 C54 177(3) . . . . ?
Sm5 N35 N36 B6 6(5) . . . . ?
Sm5 N35 C52 C53 -174(3) . . . . ?
Sm6 N37 N38 C57 -175(2) . . . . ?
Sm6 N37 N38 B7 2(4) . . . . ?
Sm6 N37 C55 C56 177(3) . . . . ?
Sm6 N39 N40 C60 162(2) . . . . ?
Sm6 N39 N40 B7 -17(4) . . . . ?
Sm6 N39 C58 C59 -161(2) . . . . ?
Sm6 N41 N42 C63 174(2) . . . . ?
Sm6 N41 N42 B7 -7(4) . . . . ?
Sm6 N41 C61 C62 -174(3) . . . . ?
Sm6 N43 N44 C66 -180(3) . . . . ?
Sm6 N43 N44 B8 -1(4) . . . . ?
Sm6 N43 C64 C65 179(3) . . . . ?
Sm6 N45 N46 C69 -175(3) . . . . ?
Sm6 N45 N46 B8 5(6) . . . . ?
Sm6 N45 C67 C68 -179(3) . . . . ?
Sm6 N47 N48 C72 166(2) . . . . ?
Sm6 N47 N48 B8 -7(5) . . . . ?
Sm6 N47 C70 C71 -161(2) . . . . ?
Sm7 N49 N50 C75 -173(3) . . . . ?
Sm7 N49 N50 B9 13(5) . . . . ?
Sm7 N49 C73 C74 168(3) . . . . ?
Sm7 N51 N52 C78 -172(3) . . . . ?
Sm7 N51 N52 B9 17(5) . . . . ?
Sm7 N51 C76 C77 167(3) . . . . ?
Sm7 N53 N54 C81 -173(3) . . . . ?
Sm7 N53 N54 B9 5(6) . . . . ?
Sm7 N53 C79 C80 173(3) . . . . ?
Sm8 N55 N56 C84 172(2) . . . . ?
Sm8 N55 N56 B10 -6(5) . . . . ?
Sm8 N55 C82 C83 -173(2) . . . . ?
Sm8 N57 N58 C87 172(2) . . . . ?
Sm8 N57 N58 B10 3(4) . . . . ?
Sm8 N57 C85 C86 -174(3) . . . . ?
Sm8 N59 N60 C90 179(2) . . . . ?
Sm8 N59 N60 B10 -12(4) . . . . ?
Sm8 N59 C88 C89 -176(2) . . . . ?
Sm9 N61 N62 C93 177(3) . . . . ?
Sm9 N61 N62 B11 5(5) . . . . ?
Sm9 N61 C91 C92 179(3) . . . . ?
Sm9 N63 N64 C96 179(4) . . . . ?
Sm9 N63 N64 B11 -10(5) . . . . ?
Sm9 N63 C94 C95 178(3) . . . . ?
Sm9 N65 N66 C99 -176(3) . . . . ?
Sm9 N65 N66 B11 6(5) . . . . ?
Sm9 N65 C97 C98 174(3) . . . . ?
Sm10 N67 N68 C102 174(2) . . . . ?
Sm10 N67 N68 B12 -14(4) . . . . ?
Sm10 N67 C100 C101 -171(3) . . . . ?
Sm10 N69 N70 C105 -174.0(19) . . . . ?
Sm10 N69 N70 B12 1(4) . . . . ?
Sm10 N69 C103 C104 175(2) . . . . ?
Sm10 N71 N72 C108 -179(2) . . . . ?
Sm10 N71 N72 B12 15(4) . . . . ?
Sm10 N71 C106 C107 178(3) . . . . ?
N1 N2 C3 C2 -2(4) . . . . ?
N1 N2 B1 N4 -59(4) . . . . ?
N1 N2 B1 N6 61(4) . . . . ?
N1 C1 C2 C3 -4(4) . . . . ?
N2 N1 C1 C2 2(4) . . . . ?
N3 N4 C6 C5 5(5) . . . . ?
N3 N4 B1 N2 54(5) . . . . ?
N3 N4 B1 N6 -66(5) . . . . ?
N3 C4 C5 C6 6(5) . . . . ?
N4 N3 C4 C5 -3(5) . . . . ?
N5 N6 C9 C8 -12(5) . . . . ?
N5 N6 B1 N2 -54(4) . . . . ?
N5 N6 B1 N4 65(4) . . . . ?
N5 C7 C8 C9 -6(5) . . . . ?
N6 N5 C7 C8 -1(5) . . . . ?
N7 N8 C12 C11 0(4) . . . . ?
N7 N8 B2 N10 70(4) . . . . ?
N7 N8 B2 N12 -58(5) . . . . ?
N7 C10 C11 C12 1(4) . . . . ?
N8 N7 C10 C11 -1(4) . . . . ?
N9 N10 C15 C14 -1(5) . . . . ?
N9 N10 B2 N8 -58(4) . . . . ?
N9 N10 B2 N12 72(4) . . . . ?
N9 C13 C14 C15 -1(6) . . . . ?
N10 N9 C13 C14 0(5) . . . . ?
N11 N12 C18 C17 3(5) . . . . ?
N11 N12 B2 N8 58(5) . . . . ?
N11 N12 B2 N10 -70(4) . . . . ?
N11 C16 C17 C18 -2(6) . . . . ?
N12 N11 C16 C17 4(5) . . . . ?
N13 N14 C21 C20 0(4) . . . . ?
N13 N14 B3 N16 59(4) . . . . ?
N13 N14 B3 N18 -58(3) . . . . ?
N13 C19 C20 C21 5(5) . . . . ?
N14 N13 C19 C20 -5(4) . . . . ?
N15 N16 C24 C23 -1(4) . . . . ?
N15 N16 B3 N14 -55(4) . . . . ?
N15 N16 B3 N18 63(4) . . . . ?
N15 C22 C23 C24 -1(4) . . . . ?
N16 N15 C22 C23 0(4) . . . . ?
N17 N18 C27 C26 8(5) . . . . ?
N17 N18 B3 N14 63(3) . . . . ?
N17 N18 B3 N16 -59(4) . . . . ?
N17 C25 C26 C27 -1(4) . . . . ?
N18 N17 C25 C26 6(4) . . . . ?
N19 N20 C30 C29 3(4) . . . . ?
N19 N20 B4 N22 70(4) . . . . ?
N19 N20 B4 N24 -50(4) . . . . ?
N19 C28 C29 C30 5(5) . . . . ?
N20 N19 C28 C29 -2(4) . . . . ?
N21 N22 C33 C32 1(5) . . . . ?
N21 N22 B4 N20 -53(4) . . . . ?
N21 N22 B4 N24 58(5) . . . . ?
N21 C31 C32 C33 3(5) . . . . ?
N22 N21 C31 C32 -3(4) . . . . ?
N23 N24 C36 C35 1(4) . . . . ?
N23 N24 B4 N20 66(4) . . . . ?
N23 N24 B4 N22 -48(5) . . . . ?
N23 C34 C35 C36 1(5) . . . . ?
N24 N23 C34 C35 0(4) . . . . ?
N25 N26 C39 C38 3(4) . . . . ?
N25 N26 B5 N28 -57(5) . . . . ?
N25 N26 B5 N30 62(4) . . . . ?
N25 C37 C38 C39 8(5) . . . . ?
N26 N25 C37 C38 -7(5) . . . . ?
N27 N28 C42 C41 1(4) . . . . ?
N27 N28 B5 N26 59(5) . . . . ?
N27 N28 B5 N30 -60(4) . . . . ?
N27 C40 C41 C42 6(5) . . . . ?
N28 N27 C40 C41 -5(4) . . . . ?
N29 N30 C45 C44 4(4) . . . . ?
N29 N30 B5 N26 -67(4) . . . . ?
N29 N30 B5 N28 55(4) . . . . ?
N29 C43 C44 C45 5(5) . . . . ?
N30 N29 C43 C44 -2(4) . . . . ?
N31 N32 C48 C47 -15(5) . . . . ?
N31 N32 B6 N34 -51(6) . . . . ?
N31 N32 B6 N36 70(5) . . . . ?
N31 C46 C47 C48 -1(6) . . . . ?
N32 N31 C46 C47 -9(5) . . . . ?
N33 N34 C51 C50 2(5) . . . . ?
N33 N34 B6 N32 61(6) . . . . ?
N33 N34 B6 N36 -59(6) . . . . ?
N33 C49 C50 C51 -3(5) . . . . ?
N34 N33 C49 C50 5(5) . . . . ?
N35 N36 C54 C53 -3(5) . . . . ?
N35 N36 B6 N32 -62(5) . . . . ?
N35 N36 B6 N34 60(6) . . . . ?
N35 C52 C53 C54 -4(5) . . . . ?
N36 N35 C52 C53 3(4) . . . . ?
N37 N38 C57 C56 -3(5) . . . . ?
N37 N38 B7 N40 63(5) . . . . ?
N37 N38 B7 N42 -69(4) . . . . ?
N37 C55 C56 C57 -2(5) . . . . ?
N38 N37 C55 C56 0(5) . . . . ?
N39 N40 C60 C59 1(4) . . . . ?
N39 N40 B7 N38 -53(5) . . . . ?
N39 N40 B7 N42 78(5) . . . . ?
N39 C58 C59 C60 1(4) . . . . ?
N40 N39 C58 C59 0(4) . . . . ?
N41 N42 C63 C62 4(4) . . . . ?
N41 N42 B7 N38 72(4) . . . . ?
N41 N42 B7 N40 -62(5) . . . . ?
N41 C61 C62 C63 -2(5) . . . . ?
N42 N41 C61 C62 5(5) . . . . ?
N43 N44 C66 C65 -1(5) . . . . ?
N43 N44 B8 N46 -61(5) . . . . ?
N43 N44 B8 N48 69(5) . . . . ?
N43 C64 C65 C66 2(5) . . . . ?
N44 N43 C64 C65 -2(4) . . . . ?
N45 N46 C69 C68 -5(6) . . . . ?
N45 N46 B8 N44 59(6) . . . . ?
N45 N46 B8 N48 -67(6) . . . . ?
N45 C67 C68 C69 -12(5) . . . . ?
N46 N45 C67 C68 10(5) . . . . ?
N47 N48 C72 C71 -4(5) . . . . ?
N47 N48 B8 N44 -63(5) . . . . ?
N47 N48 B8 N46 66(5) . . . . ?
N47 C70 C71 C72 -6(5) . . . . ?
N48 N47 C70 C71 3(4) . . . . ?
N49 N50 C75 C74 3(5) . . . . ?
N49 N50 B9 N52 -73(5) . . . . ?
N49 N50 B9 N54 55(6) . . . . ?
N49 C73 C74 C75 9(5) . . . . ?
N50 N49 C73 C74 -9(5) . . . . ?
N51 N52 C78 C77 6(6) . . . . ?
N51 N52 B9 N50 54(5) . . . . ?
N51 N52 B9 N54 -78(5) . . . . ?
N51 C76 C77 C78 4(6) . . . . ?
N52 N51 C76 C77 -1(5) . . . . ?
N53 N54 C81 C80 -3(6) . . . . ?
N53 N54 B9 N50 -64(6) . . . . ?
N53 N54 B9 N52 62(5) . . . . ?
N53 C79 C80 C81 2(6) . . . . ?
N54 N53 C79 C80 -4(5) . . . . ?
N55 N56 C84 C83 0(4) . . . . ?
N55 N56 B10 N58 64(4) . . . . ?
N55 N56 B10 N60 -52(5) . . . . ?
N55 C82 C83 C84 5(5) . . . . ?
N56 N55 C82 C83 -5(4) . . . . ?
N57 N58 C87 C86 4(4) . . . . ?
N57 N58 B10 N56 -62(4) . . . . ?
N57 N58 B10 N60 60(4) . . . . ?
N57 C85 C86 C87 3(5) . . . . ?
N58 N57 C85 C86 0(4) . . . . ?
N59 N60 C90 C89 -2(4) . . . . ?
N59 N60 B10 N56 63(4) . . . . ?
N59 N60 B10 N58 -56(4) . . . . ?
N59 C88 C89 C90 -4(4) . . . . ?
N60 N59 C88 C89 2(4) . . . . ?
N61 N62 C93 C92 6(5) . . . . ?
N61 N62 B11 N64 50(6) . . . . ?
N61 N62 B11 N66 -63(5) . . . . ?
N61 C91 C92 C93 5(6) . . . . ?
N62 N61 C91 C92 -1(6) . . . . ?
N63 N64 C96 C95 5(7) . . . . ?
N63 N64 B11 N62 -49(5) . . . . ?
N63 N64 B11 N66 69(4) . . . . ?
N63 C94 C95 C96 2(6) . . . . ?
N64 N63 C94 C95 1(5) . . . . ?
N65 N66 C99 C98 3(5) . . . . ?
N65 N66 B11 N62 56(4) . . . . ?
N65 N66 B11 N64 -67(4) . . . . ?
N65 C97 C98 C99 2(4) . . . . ?
N66 N65 C97 C98 0(4) . . . . ?
N67 N68 C102 C101 -1(4) . . . . ?
N67 N68 B12 N70 -53(4) . . . . ?
N67 N68 B12 N72 72(3) . . . . ?
N67 C100 C101 C102 -4(5) . . . . ?
N68 N67 C100 C101 3(4) . . . . ?
N69 N70 C105 C104 1(4) . . . . ?
N69 N70 B12 N68 58(4) . . . . ?
N69 N70 B12 N72 -61(4) . . . . ?
N69 C103 C104 C105 -3(4) . . . . ?
N70 N69 C103 C104 3(4) . . . . ?
N71 N72 C108 C107 3(5) . . . . ?
N71 N72 B12 N68 -71(4) . . . . ?
N71 N72 B12 N70 53(4) . . . . ?
N71 C106 C107 C108 -1(5) . . . . ?
N72 N71 C106 C107 3(5) . . . . ?
C1 N1 N2 C3 0(4) . . . . ?
C1 N1 N2 B1 176(3) . . . . ?
C1 C2 C3 N2 4(4) . . . . ?
C3 N2 B1 N4 116(4) . . . . ?
C3 N2 B1 N6 -124(4) . . . . ?
C4 N3 N4 C6 -1(4) . . . . ?
C4 N3 N4 B1 178(4) . . . . ?
C4 C5 C6 N4 -7(5) . . . . ?
C6 N4 B1 N2 -126(4) . . . . ?
C6 N4 B1 N6 114(4) . . . . ?
C7 N5 N6 C9 8(4) . . . . ?
C7 N5 N6 B1 -177(3) . . . . ?
C7 C8 C9 N6 12(6) . . . . ?
C9 N6 B1 N2 119(4) . . . . ?
C9 N6 B1 N4 -122(4) . . . . ?
C10 N7 N8 C12 0(4) . . . . ?
C10 N7 N8 B2 175(3) . . . . ?
C10 C11 C12 N8 -1(4) . . . . ?
C12 N8 B2 N10 -117(4) . . . . ?
C12 N8 B2 N12 115(4) . . . . ?
C13 N9 N10 C15 1(5) . . . . ?
C13 N9 N10 B2 174(4) . . . . ?
C13 C14 C15 N10 1(6) . . . . ?
C15 N10 B2 N8 112(5) . . . . ?
C15 N10 B2 N12 -118(5) . . . . ?
C16 N11 N12 C18 -4(5) . . . . ?
C16 N11 N12 B2 179(4) . . . . ?
C16 C17 C18 N12 -1(5) . . . . ?
C18 N12 B2 N8 -117(5) . . . . ?
C18 N12 B2 N10 115(5) . . . . ?
C19 N13 N14 C21 3(4) . . . . ?
C19 N13 N14 B3 178(3) . . . . ?
C19 C20 C21 N14 -3(5) . . . . ?
C21 N14 B3 N16 -126(3) . . . . ?
C21 N14 B3 N18 117(3) . . . . ?
C22 N15 N16 C24 0(4) . . . . ?
C22 N15 N16 B3 -177(3) . . . . ?
C22 C23 C24 N16 1(5) . . . . ?
C24 N16 B3 N14 128(4) . . . . ?
C24 N16 B3 N18 -114(4) . . . . ?
C25 N17 N18 C27 -9(4) . . . . ?
C25 N17 N18 B3 -177(3) . . . . ?
C25 C26 C27 N18 -4(5) . . . . ?
C27 N18 B3 N14 -102(4) . . . . ?
C27 N18 B3 N16 136(4) . . . . ?
C28 N19 N20 C30 -1(4) . . . . ?
C28 N19 N20 B4 178(3) . . . . ?
C28 C29 C30 N20 -5(4) . . . . ?
C30 N20 B4 N22 -112(4) . . . . ?
C30 N20 B4 N24 128(3) . . . . ?
C31 N21 N22 C33 1(4) . . . . ?
C31 N21 N22 B4 160(3) . . . . ?
C31 C32 C33 N22 -3(5) . . . . ?
C33 N22 B4 N20 102(4) . . . . ?
C33 N22 B4 N24 -147(3) . . . . ?
C34 N23 N24 C36 -1(4) . . . . ?
C34 N23 N24 B4 -165(3) . . . . ?
C34 C35 C36 N24 -1(4) . . . . ?
C36 N24 B4 N20 -96(3) . . . . ?
C36 N24 B4 N22 150(3) . . . . ?
C37 N25 N26 C39 2(4) . . . . ?
C37 N25 N26 B5 179(4) . . . . ?
C37 C38 C39 N26 -7(5) . . . . ?
C39 N26 B5 N28 119(4) . . . . ?
C39 N26 B5 N30 -122(4) . . . . ?
C40 N27 N28 C42 2(4) . . . . ?
C40 N27 N28 B5 177(4) . . . . ?
C40 C41 C42 N28 -4(4) . . . . ?
C42 N28 B5 N26 -127(4) . . . . ?
C42 N28 B5 N30 114(4) . . . . ?
C43 N29 N30 C45 -2(4) . . . . ?
C43 N29 N30 B5 -171(3) . . . . ?
C43 C44 C45 N30 -5(5) . . . . ?
C45 N30 B5 N26 124(4) . . . . ?
C45 N30 B5 N28 -114(4) . . . . ?
C46 N31 N32 C48 14(5) . . . . ?
C46 N31 N32 B6 174(4) . . . . ?
C46 C47 C48 N32 10(6) . . . . ?
C48 N32 B6 N34 103(6) . . . . ?
C48 N32 B6 N36 -137(5) . . . . ?
C49 N33 N34 C51 -4(4) . . . . ?
C49 N33 N34 B6 178(4) . . . . ?
C49 C50 C51 N34 1(5) . . . . ?
C51 N34 B6 N32 -116(5) . . . . ?
C51 N34 B6 N36 123(5) . . . . ?
C52 N35 N36 C54 0(4) . . . . ?
C52 N35 N36 B6 -172(4) . . . . ?
C52 C53 C54 N36 4(5) . . . . ?
C54 N36 B6 N32 127(4) . . . . ?
C54 N36 B6 N34 -110(5) . . . . ?
C55 N37 N38 C57 2(4) . . . . ?
C55 N37 N38 B7 180(3) . . . . ?
C55 C56 C57 N38 3(5) . . . . ?
C57 N38 B7 N40 -120(5) . . . . ?
C57 N38 B7 N42 107(5) . . . . ?
C58 N39 N40 C60 -1(4) . . . . ?
C58 N39 N40 B7 180(4) . . . . ?
C58 C59 C60 N40 -2(4) . . . . ?
C60 N40 B7 N38 128(4) . . . . ?
C60 N40 B7 N42 -101(5) . . . . ?
C61 N41 N42 C63 -5(4) . . . . ?
C61 N41 N42 B7 174(3) . . . . ?
C61 C62 C63 N42 -1(5) . . . . ?
C63 N42 B7 N38 -109(5) . . . . ?
C63 N42 B7 N40 117(5) . . . . ?
C64 N43 N44 C66 2(4) . . . . ?
C64 N43 N44 B8 -179(4) . . . . ?
C64 C65 C66 N44 -1(5) . . . . ?
C66 N44 B8 N46 118(5) . . . . ?
C66 N44 B8 N48 -112(5) . . . . ?
C67 N45 N46 C69 -3(5) . . . . ?
C67 N45 N46 B8 177(4) . . . . ?
C67 C68 C69 N46 10(6) . . . . ?
C69 N46 B8 N44 -121(6) . . . . ?
C69 N46 B8 N48 113(6) . . . . ?
C70 N47 N48 C72 1(4) . . . . ?
C70 N47 N48 B8 -172(4) . . . . ?
C70 C71 C72 N48 6(5) . . . . ?
C72 N48 B8 N44 127(4) . . . . ?
C72 N48 B8 N46 -104(5) . . . . ?
C73 N49 N50 C75 4(5) . . . . ?
C73 N49 N50 B9 -170(4) . . . . ?
C73 C74 C75 N50 -8(5) . . . . ?
C75 N50 B9 N52 116(6) . . . . ?
C75 N50 B9 N54 -117(6) . . . . ?
C76 N51 N52 C78 -3(5) . . . . ?
C76 N51 N52 B9 -174(4) . . . . ?
C76 C77 C78 N52 -6(6) . . . . ?
C78 N52 B9 N50 -114(6) . . . . ?
C78 N52 B9 N54 114(6) . . . . ?
C79 N53 N54 C81 4(5) . . . . ?
C79 N53 N54 B9 -178(4) . . . . ?
C79 C80 C81 N54 1(6) . . . . ?
C81 N54 B9 N50 113(6) . . . . ?
C81 N54 B9 N52 -121(6) . . . . ?
C82 N55 N56 C84 4(4) . . . . ?
C82 N55 N56 B10 -174(3) . . . . ?
C82 C83 C84 N56 -3(5) . . . . ?
C84 N56 B10 N58 -113(4) . . . . ?
C84 N56 B10 N60 131(4) . . . . ?
C85 N57 N58 C87 -2(4) . . . . ?
C85 N57 N58 B10 -171(3) . . . . ?
C85 C86 C87 N58 -4(5) . . . . ?
C87 N58 B10 N56 131(4) . . . . ?
C87 N58 B10 N60 -107(4) . . . . ?
C88 N59 N60 C90 0(3) . . . . ?
C88 N59 N60 B10 170(3) . . . . ?
C88 C89 C90 N60 4(4) . . . . ?
C90 N60 B10 N56 -129(4) . . . . ?
C90 N60 B10 N58 112(4) . . . . ?
C91 N61 N62 C93 -3(5) . . . . ?
C91 N61 N62 B11 -174(4) . . . . ?
C91 C92 C93 N62 -7(5) . . . . ?
C93 N62 B11 N64 -120(4) . . . . ?
C93 N62 B11 N66 127(4) . . . . ?
C94 N63 N64 C96 -4(5) . . . . ?
C94 N63 N64 B11 167(4) . . . . ?
C94 C95 C96 N64 -4(7) . . . . ?
C96 N64 B11 N62 120(6) . . . . ?
C96 N64 B11 N66 -122(5) . . . . ?
C97 N65 N66 C99 -2(4) . . . . ?
C97 N65 N66 B11 -179(3) . . . . ?
C97 C98 C99 N66 -2(5) . . . . ?
C99 N66 B11 N62 -121(4) . . . . ?
C99 N66 B11 N64 116(4) . . . . ?
C100 N67 N68 C102 -1(4) . . . . ?
C100 N67 N68 B12 171(3) . . . . ?
C100 C101 C102 N68 3(5) . . . . ?
C102 N68 B12 N70 118(4) . . . . ?
C102 N68 B12 N72 -117(4) . . . . ?
C103 N69 N70 C105 -2(3) . . . . ?
C103 N69 N70 B12 173(3) . . . . ?
C103 C104 C105 N70 1(4) . . . . ?
C105 N70 B12 N68 -128(4) . . . . ?
C105 N70 B12 N72 112(4) . . . . ?
C106 N71 N72 C108 -4(4) . . . . ?
C106 N71 N72 B12 -170(3) . . . . ?
C106 C107 C108 N72 -1(5) . . . . ?
C108 N72 B12 N68 128(4) . . . . ?
C108 N72 B12 N70 -108(5) . . . . ?
B1 N2 C3 C2 -178(3) . . . . ?
B1 N4 C6 C5 -174(4) . . . . ?
B1 N6 C9 C8 173(4) . . . . ?
B2 N8 C12 C11 -174(4) . . . . ?
B2 N10 C15 C14 -172(4) . . . . ?
B2 N12 C18 C17 179(4) . . . . ?
B3 N14 C21 C20 -175(3) . . . . ?
B3 N16 C24 C23 177(4) . . . . ?
B3 N18 C27 C26 175(3) . . . . ?
B4 N20 C30 C29 -175(3) . . . . ?
B4 N22 C33 C32 -158(4) . . . . ?
B4 N24 C36 C35 166(3) . . . . ?
B5 N26 C39 C38 -173(4) . . . . ?
B5 N28 C42 C41 -173(3) . . . . ?
B5 N30 C45 C44 174(3) . . . . ?
B6 N32 C48 C47 -172(5) . . . . ?
B6 N34 C51 C50 180(4) . . . . ?
B6 N36 C54 C53 168(4) . . . . ?
B7 N38 C57 C56 180(4) . . . . ?
B7 N40 C60 C59 -179(4) . . . . ?
B7 N42 C63 C62 -175(4) . . . . ?
B8 N44 C66 C65 -179(4) . . . . ?
B8 N46 C69 C68 175(5) . . . . ?
B8 N48 C72 C71 167(5) . . . . ?
B9 N50 C75 C74 175(5) . . . . ?
B9 N52 C78 C77 175(5) . . . . ?
B9 N54 C81 C80 180(5) . . . . ?
B10 N56 C84 C83 177(4) . . . . ?
B10 N58 C87 C86 173(4) . . . . ?
B10 N60 C90 C89 -171(3) . . . . ?
B11 N62 C93 C92 178(4) . . . . ?
B11 N64 C96 C95 -165(5) . . . . ?
B11 N66 C99 C98 180(4) . . . . ?
B12 N68 C102 C101 -173(3) . . . . ?
B12 N70 C105 C104 -174(3) . . . . ?
B12 N72 C108 C107 167(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.972
_oxdiff_exptl_absorpt_empirical_full_min 0.332
