# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_boros05
_database_code_depnum_ccdc_archive 'CCDC 2369298'
loop_
_audit_author_name
_audit_author_address
'Kyana Sanders'
;University of Wisconsin, Madison
United States of America
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2023-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
kmsanders2@wisc.edu
iguzei@chem.wisc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 N6 O6 Sc, 2.909(H2 O), 0.091(O)'
_chemical_formula_sum            'C27 H32.82 N6 O9 Sc'
_chemical_formula_weight         630.37
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 '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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   7.9195(6)
_cell_length_b                   11.7007(11)
_cell_length_c                   14.6519(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.998(8)
_cell_angle_gamma                90
_cell_volume                     1341.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      77.318
_cell_measurement_theta_min      3.778
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0861 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.8927.
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    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33522
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.481
_diffrn_reflns_theta_min         3.778
_diffrn_ambient_temperature      100.00
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirror'
_diffrn_radiation_detector       'Bruker PHOTON III'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.901
_reflns_number_gt                5023
_reflns_number_total             5395
_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 AXS Inc., 2020)'
_computing_data_collection       'APEX3 Ver. 2019.11-0. (Bruker-AXS, 2019)'
_computing_data_reduction        'SAINT+ Ver. 2019.1-0. (Bruker-AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.009(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.063
_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)+(0.0818P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O3A)=1-FVAR(1)
 Sof(O3)=Sof(H3C)=Sof(H3D)=FVAR(1)
 Fixed Uiso: O3A(0.036)
3.a Free rotating group:
 O1(H1A,H1B), O2(H2C,H2D), O3(H3C,H3D)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C33(H33),
 C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.54748(7) 0.72296(5) 0.60130(5) 0.01591(16) Uani 1 1 d . . . . .
O11 O 0.3892(4) 0.8777(2) 0.57793(19) 0.0212(5) Uani 1 1 d . . . . .
O12 O 0.2806(4) 1.0414(3) 0.6228(2) 0.0273(6) Uani 1 1 d . . . . .
O21 O 0.3140(4) 0.6413(2) 0.5225(2) 0.0212(5) Uani 1 1 d . . . . .
O22 O 0.1844(4) 0.5619(3) 0.3906(2) 0.0292(6) Uani 1 1 d . . . . .
O31 O 0.4023(4) 0.7000(2) 0.7150(2) 0.0229(6) Uani 1 1 d . . . . .
O32 O 0.2845(4) 0.5991(3) 0.81753(19) 0.0240(6) Uani 1 1 d . . . . .
N1 N 0.8313(4) 0.6977(3) 0.7095(2) 0.0206(7) Uani 1 1 d . . . . .
N4 N 0.7939(4) 0.8204(3) 0.5385(2) 0.0192(6) Uani 1 1 d . . . . .
N7 N 0.7464(4) 0.5771(3) 0.5394(2) 0.0224(7) Uani 1 1 d . . . . .
N11 N 0.6139(4) 0.8632(3) 0.7244(2) 0.0188(6) Uani 1 1 d . . . . .
N21 N 0.4968(4) 0.7738(3) 0.4405(2) 0.0197(6) Uani 1 1 d . . . . .
N31 N 0.5089(4) 0.5223(3) 0.6385(2) 0.0181(6) Uani 1 1 d . . . . .
C2 C 0.9734(5) 0.7752(3) 0.6878(3) 0.0240(8) Uani 1 1 d . . . . .
H2A H 1.060231 0.728221 0.663454 0.029 Uiso 1 1 calc R U . . .
H2B H 1.029319 0.811459 0.745790 0.029 Uiso 1 1 calc R U . . .
C3 C 0.9119(5) 0.8686(3) 0.6179(3) 0.0224(8) Uani 1 1 d . . . . .
H3A H 0.852316 0.928843 0.648061 0.027 Uiso 1 1 calc R U . . .
H3B H 1.011389 0.903889 0.595488 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8941(6) 0.7428(4) 0.4849(3) 0.0250(8) Uani 1 1 d . . . . .
H5A H 1.007878 0.729209 0.521989 0.030 Uiso 1 1 calc R U . . .
H5B H 0.912205 0.782463 0.427478 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8104(6) 0.6282(4) 0.4591(3) 0.0255(8) Uani 1 1 d . . . . .
H6A H 0.714287 0.638610 0.407866 0.031 Uiso 1 1 calc R U . . .
H6B H 0.894524 0.576073 0.437717 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8975(5) 0.5391(4) 0.6105(3) 0.0251(8) Uani 1 1 d . . . . .
H8A H 0.906325 0.454733 0.608827 0.030 Uiso 1 1 calc R U . . .
H8B H 1.003948 0.571100 0.593320 0.030 Uiso 1 1 calc R U . . .
C9 C 0.8828(5) 0.5762(3) 0.7080(3) 0.0211(8) Uani 1 1 d . . . . .
H9A H 0.797106 0.528111 0.732285 0.025 Uiso 1 1 calc R U . . .
H9B H 0.994216 0.565518 0.748334 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8018(5) 0.7248(3) 0.8043(3) 0.0215(8) Uani 1 1 d . . . . .
H11A H 0.911791 0.725566 0.846968 0.026 Uiso 1 1 calc R U . . .
H11B H 0.726963 0.666216 0.825893 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7183(5) 0.8402(4) 0.8028(3) 0.0214(8) Uani 1 1 d . . . . .
C13 C 0.7404(5) 0.9161(4) 0.8774(3) 0.0237(8) Uani 1 1 d . . . . .
H13 H 0.818716 0.899489 0.931761 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6451(6) 1.0166(4) 0.8703(3) 0.0255(8) Uani 1 1 d . . . . .
H14 H 0.660062 1.071022 0.918998 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5274(5) 1.0363(3) 0.7905(3) 0.0226(8) Uani 1 1 d . . . . .
H15 H 0.457254 1.102531 0.784910 0.027 Uiso 1 1 calc R U . . .
C16 C 0.5154(5) 0.9569(3) 0.7198(3) 0.0195(7) Uani 1 1 d . . . . .
C17 C 0.3851(5) 0.9606(3) 0.6329(3) 0.0194(7) Uani 1 1 d . . . . .
C21 C 0.7164(5) 0.9122(3) 0.4767(3) 0.0207(7) Uani 1 1 d . . . . .
H21A H 0.804688 0.950253 0.446449 0.025 Uiso 1 1 calc R U . . .
H21B H 0.662922 0.970200 0.512276 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5842(5) 0.8576(3) 0.4058(3) 0.0208(8) Uani 1 1 d . . . . .
C23 C 0.5537(6) 0.8847(4) 0.3120(3) 0.0276(9) Uani 1 1 d . . . . .
H23 H 0.615307 0.944723 0.288524 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4325(6) 0.8229(4) 0.2534(3) 0.0286(9) Uani 1 1 d . . . . .
H24 H 0.412972 0.838454 0.188975 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3395(6) 0.7378(4) 0.2901(3) 0.0261(8) Uani 1 1 d . . . . .
H25 H 0.254240 0.695130 0.251639 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3754(5) 0.7174(3) 0.3845(3) 0.0206(8) Uani 1 1 d . . . . .
C27 C 0.2822(5) 0.6320(3) 0.4353(3) 0.0214(8) Uani 1 1 d . . . . .
C31 C 0.6433(6) 0.4751(4) 0.5086(3) 0.0255(8) Uani 1 1 d . . . . .
H31A H 0.719326 0.412491 0.494592 0.031 Uiso 1 1 calc R U . . .
H31B H 0.563202 0.493075 0.451573 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5438(6) 0.4372(4) 0.5834(3) 0.0224(8) Uani 1 1 d . . . . .
C33 C 0.4800(6) 0.3273(4) 0.5895(3) 0.0249(8) Uani 1 1 d . . . . .
H33 H 0.509152 0.268098 0.550464 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3725(6) 0.3059(4) 0.6540(3) 0.0271(9) Uani 1 1 d . . . . .
H34 H 0.326578 0.231759 0.659726 0.033 Uiso 1 1 calc R U . . .
C35 C 0.3335(5) 0.3947(4) 0.7100(3) 0.0235(8) Uani 1 1 d . . . . .
H35 H 0.259797 0.382694 0.754411 0.028 Uiso 1 1 calc R U . . .
C36 C 0.4041(5) 0.5011(3) 0.6996(3) 0.0191(7) Uani 1 1 d . . . . .
C37 C 0.3600(5) 0.6070(3) 0.7490(3) 0.0192(7) Uani 1 1 d . . . . .
O1 O 0.9899(4) 0.1566(3) 0.5388(2) 0.0306(7) Uani 1 1 d G . . . .
H1A H 1.025034 0.222918 0.522525 0.046 Uiso 1 1 d G U . . .
H1B H 1.083155 0.117877 0.556072 0.046 Uiso 1 1 d G U . . .
O2 O 0.0594(4) 0.3647(3) 0.4655(2) 0.0323(7) Uani 1 1 d G . . A 1
H2C H 0.108525 0.429504 0.456987 0.048 Uiso 1 1 d G U . A 1
H2D H -0.027103 0.361241 0.421020 0.048 Uiso 1 1 d G U . A 1
O3 O 0.6952(5) 0.1855(3) 0.4070(3) 0.0356(11) Uani 0.909(9) 1 d G . P B 1
H3C H 0.783539 0.168431 0.447857 0.053 Uiso 0.909(9) 1 d G U P B 1
H3D H 0.724839 0.247450 0.380807 0.053 Uiso 0.909(9) 1 d G U P B 1
O3A O 0.773(6) 0.148(4) 0.369(3) 0.036 Uiso 0.091(9) 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O11 2.199(3) . ?
Sc1 O21 2.235(3) . ?
Sc1 O31 2.184(3) . ?
Sc1 N1 2.557(3) . ?
Sc1 N4 2.553(3) . ?
Sc1 N7 2.581(3) . ?
Sc1 N11 2.435(3) . ?
Sc1 N21 2.402(3) . ?
Sc1 N31 2.441(3) . ?
O11 C17 1.264(5) . ?
O12 C17 1.250(5) . ?
O21 C27 1.267(5) . ?
O22 C27 1.243(5) . ?
O31 C37 1.262(5) . ?
O32 C37 1.250(5) . ?
N1 C2 1.517(5) . ?
N1 C9 1.480(5) . ?
N1 C11 1.478(5) . ?
N4 C3 1.485(5) . ?
N4 C5 1.506(5) . ?
N4 C21 1.475(5) . ?
N7 C6 1.478(5) . ?
N7 C8 1.525(5) . ?
N7 C31 1.476(5) . ?
N11 C12 1.333(5) . ?
N11 C16 1.341(5) . ?
N21 C22 1.346(5) . ?
N21 C26 1.336(5) . ?
N31 C32 1.338(5) . ?
N31 C36 1.336(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.502(6) . ?
C12 C13 1.398(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 C17 1.508(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.498(6) . ?
C22 C23 1.394(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(6) . ?
C26 C27 1.506(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.512(6) . ?
C32 C33 1.389(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(6) . ?
C36 C37 1.503(5) . ?
O1 H1A 0.8700 . ?
O1 H1B 0.8701 . ?
O2 H2C 0.8699 . ?
O2 H2D 0.8700 . ?
O3 H3C 0.8705 . ?
O3 H3D 0.8691 . ?

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
O11 Sc1 O21 82.31(11) . . ?
O11 Sc1 N1 128.05(11) . . ?
O11 Sc1 N4 91.46(11) . . ?
O11 Sc1 N7 148.68(11) . . ?
O11 Sc1 N11 67.18(11) . . ?
O11 Sc1 N21 68.88(11) . . ?
O11 Sc1 N31 137.64(11) . . ?
O21 Sc1 N1 147.86(11) . . ?
O21 Sc1 N4 128.45(11) . . ?
O21 Sc1 N7 92.10(11) . . ?
O21 Sc1 N11 137.41(12) . . ?
O21 Sc1 N21 66.49(11) . . ?
O21 Sc1 N31 65.28(10) . . ?
O31 Sc1 O11 82.23(11) . . ?
O31 Sc1 O21 81.36(11) . . ?
O31 Sc1 N1 91.68(11) . . ?
O31 Sc1 N4 148.59(11) . . ?
O31 Sc1 N7 127.56(11) . . ?
O31 Sc1 N11 66.19(11) . . ?
O31 Sc1 N21 138.73(12) . . ?
O31 Sc1 N31 67.16(11) . . ?
N1 Sc1 N7 67.42(11) . . ?
N4 Sc1 N1 68.15(11) . . ?
N4 Sc1 N7 68.03(11) . . ?
N11 Sc1 N1 63.34(11) . . ?
N11 Sc1 N4 82.96(11) . . ?
N11 Sc1 N7 129.28(12) . . ?
N11 Sc1 N31 120.20(11) . . ?
N21 Sc1 N1 129.25(12) . . ?
N21 Sc1 N4 63.63(11) . . ?
N21 Sc1 N7 80.59(11) . . ?
N21 Sc1 N11 122.94(11) . . ?
N21 Sc1 N31 116.71(11) . . ?
N31 Sc1 N1 83.05(11) . . ?
N31 Sc1 N4 129.77(11) . . ?
N31 Sc1 N7 63.06(11) . . ?
C17 O11 Sc1 127.1(2) . . ?
C27 O21 Sc1 125.1(3) . . ?
C37 O31 Sc1 127.6(3) . . ?
C2 N1 Sc1 114.2(2) . . ?
C9 N1 Sc1 108.6(2) . . ?
C9 N1 C2 110.9(3) . . ?
C11 N1 Sc1 107.7(2) . . ?
C11 N1 C2 107.5(3) . . ?
C11 N1 C9 107.7(3) . . ?
C3 N4 Sc1 108.1(2) . . ?
C3 N4 C5 108.6(3) . . ?
C5 N4 Sc1 114.4(2) . . ?
C21 N4 Sc1 106.2(2) . . ?
C21 N4 C3 110.8(3) . . ?
C21 N4 C5 108.7(3) . . ?
C6 N7 Sc1 108.4(2) . . ?
C6 N7 C8 109.3(3) . . ?
C8 N7 Sc1 114.2(2) . . ?
C31 N7 Sc1 107.7(2) . . ?
C31 N7 C6 109.1(3) . . ?
C31 N7 C8 108.1(3) . . ?
C12 N11 Sc1 122.3(3) . . ?
C12 N11 C16 119.1(3) . . ?
C16 N11 Sc1 117.2(3) . . ?
C22 N21 Sc1 122.3(3) . . ?
C26 N21 Sc1 118.3(3) . . ?
C26 N21 C22 119.4(4) . . ?
C32 N31 Sc1 122.4(3) . . ?
C36 N31 Sc1 116.1(3) . . ?
C36 N31 C32 118.4(3) . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
N1 C2 C3 113.6(3) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
N4 C3 C2 110.5(3) . . ?
N4 C3 H3A 109.6 . . ?
N4 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N4 C5 H5A 108.6 . . ?
N4 C5 H5B 108.6 . . ?
N4 C5 C6 114.7(3) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
N7 C6 C5 110.6(3) . . ?
N7 C6 H6A 109.5 . . ?
N7 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N7 C8 H8A 109.0 . . ?
N7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 N7 113.1(3) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
N1 C9 C8 110.6(3) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C11 H11A 110.0 . . ?
N1 C11 H11B 110.0 . . ?
N1 C11 C12 108.3(3) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
N11 C12 C11 114.0(3) . . ?
N11 C12 C13 122.0(4) . . ?
C13 C12 C11 124.0(4) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
N11 C16 C15 122.6(4) . . ?
N11 C16 C17 112.5(3) . . ?
C15 C16 C17 124.8(4) . . ?
O11 C17 C16 115.7(3) . . ?
O12 C17 O11 125.9(4) . . ?
O12 C17 C16 118.3(3) . . ?
N4 C21 H21A 110.3 . . ?
N4 C21 H21B 110.3 . . ?
N4 C21 C22 107.1(3) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
N21 C22 C21 113.2(3) . . ?
N21 C22 C23 121.2(4) . . ?
C23 C22 C21 125.5(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.3(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.9(4) . . ?
C26 C25 H25 121.1 . . ?
N21 C26 C25 122.9(4) . . ?
N21 C26 C27 112.6(4) . . ?
C25 C26 C27 124.5(4) . . ?
O21 C27 C26 113.9(3) . . ?
O22 C27 O21 126.7(4) . . ?
O22 C27 C26 119.4(4) . . ?
N7 C31 H31A 109.7 . . ?
N7 C31 H31B 109.7 . . ?
N7 C31 C32 110.0(3) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
N31 C32 C31 113.5(3) . . ?
N31 C32 C33 122.5(4) . . ?
C33 C32 C31 123.7(4) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.6(4) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 118.9(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.5(4) . . ?
C36 C35 H35 120.7 . . ?
N31 C36 C35 123.0(4) . . ?
N31 C36 C37 112.6(3) . . ?
C35 C36 C37 124.1(4) . . ?
O31 C37 C36 115.1(3) . . ?
O32 C37 O31 124.8(4) . . ?
O32 C37 C36 120.1(4) . . ?
H1A O1 H1B 104.5 . . ?
H2C O2 H2D 104.5 . . ?
H3C O3 H3D 104.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O2 0.87 1.90 2.751(5) 167.2 1_655 yes
O1 H1B O12 0.87 1.93 2.784(4) 166.7 1_645 yes
O2 H2C O22 0.87 1.97 2.801(5) 158.9 . yes
O2 H2D O32 0.87 2.01 2.854(4) 163.8 2_464 yes
O3 H3C O1 0.87 1.94 2.807(5) 170.7 . yes
O3 H3D O32 0.87 2.11 2.977(5) 177.1 2_564 yes

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
Sc1 O11 C17 O12 -171.2(3) . . . . ?
Sc1 O11 C17 C16 6.3(5) . . . . ?
Sc1 O21 C27 O22 157.9(3) . . . . ?
Sc1 O21 C27 C26 -22.4(4) . . . . ?
Sc1 O31 C37 O32 176.0(3) . . . . ?
Sc1 O31 C37 C36 -5.2(5) . . . . ?
Sc1 N1 C2 C3 11.0(4) . . . . ?
Sc1 N1 C9 C8 57.7(3) . . . . ?
Sc1 N1 C11 C12 -52.5(3) . . . . ?
Sc1 N4 C3 C2 56.7(4) . . . . ?
Sc1 N4 C5 C6 12.8(4) . . . . ?
Sc1 N4 C21 C22 -56.0(3) . . . . ?
Sc1 N7 C6 C5 54.5(4) . . . . ?
Sc1 N7 C8 C9 11.2(4) . . . . ?
Sc1 N7 C31 C32 -49.6(4) . . . . ?
Sc1 N11 C12 C11 5.1(5) . . . . ?
Sc1 N11 C12 C13 -172.4(3) . . . . ?
Sc1 N11 C16 C15 172.4(3) . . . . ?
Sc1 N11 C16 C17 -3.7(4) . . . . ?
Sc1 N21 C22 C21 1.4(4) . . . . ?
Sc1 N21 C22 C23 179.3(3) . . . . ?
Sc1 N21 C26 C25 -178.1(3) . . . . ?
Sc1 N21 C26 C27 2.9(4) . . . . ?
Sc1 N31 C32 C31 12.5(5) . . . . ?
Sc1 N31 C32 C33 -161.7(3) . . . . ?
Sc1 N31 C36 C35 162.4(3) . . . . ?
Sc1 N31 C36 C37 -12.5(4) . . . . ?
N1 C2 C3 N4 -45.7(5) . . . . ?
N1 C11 C12 N11 33.3(5) . . . . ?
N1 C11 C12 C13 -149.2(4) . . . . ?
N4 C5 C6 N7 -45.9(5) . . . . ?
N4 C21 C22 N21 38.3(4) . . . . ?
N4 C21 C22 C23 -139.4(4) . . . . ?
N7 C8 C9 N1 -46.1(4) . . . . ?
N7 C31 C32 N31 27.2(5) . . . . ?
N7 C31 C32 C33 -158.6(4) . . . . ?
N11 C12 C13 C14 2.4(6) . . . . ?
N11 C16 C17 O11 -1.0(5) . . . . ?
N11 C16 C17 O12 176.7(4) . . . . ?
N21 C22 C23 C24 -0.8(6) . . . . ?
N21 C26 C27 O21 11.0(5) . . . . ?
N21 C26 C27 O22 -169.3(4) . . . . ?
N31 C32 C33 C34 1.5(6) . . . . ?
N31 C36 C37 O31 11.7(5) . . . . ?
N31 C36 C37 O32 -169.3(3) . . . . ?
C2 N1 C9 C8 -68.5(4) . . . . ?
C2 N1 C11 C12 71.0(4) . . . . ?
C3 N4 C5 C6 133.6(4) . . . . ?
C3 N4 C21 C22 -173.1(3) . . . . ?
C5 N4 C3 C2 -68.0(4) . . . . ?
C5 N4 C21 C22 67.6(4) . . . . ?
C6 N7 C8 C9 132.9(3) . . . . ?
C6 N7 C31 C32 -167.1(3) . . . . ?
C8 N7 C6 C5 -70.6(4) . . . . ?
C8 N7 C31 C32 74.2(4) . . . . ?
C9 N1 C2 C3 134.1(3) . . . . ?
C9 N1 C11 C12 -169.5(3) . . . . ?
C11 N1 C2 C3 -108.4(4) . . . . ?
C11 N1 C9 C8 174.1(3) . . . . ?
C11 C12 C13 C14 -174.8(4) . . . . ?
C12 N11 C16 C15 5.4(6) . . . . ?
C12 N11 C16 C17 -170.6(3) . . . . ?
C12 C13 C14 C15 2.0(6) . . . . ?
C13 C14 C15 C16 -2.7(6) . . . . ?
C14 C15 C16 N11 -1.0(6) . . . . ?
C14 C15 C16 C17 174.6(4) . . . . ?
C15 C16 C17 O11 -177.0(4) . . . . ?
C15 C16 C17 O12 0.8(6) . . . . ?
C16 N11 C12 C11 171.3(3) . . . . ?
C16 N11 C12 C13 -6.2(6) . . . . ?
C21 N4 C3 C2 172.6(3) . . . . ?
C21 N4 C5 C6 -105.8(4) . . . . ?
C21 C22 C23 C24 176.8(4) . . . . ?
C22 N21 C26 C25 3.0(6) . . . . ?
C22 N21 C26 C27 -176.1(3) . . . . ?
C22 C23 C24 C25 2.2(7) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C24 C25 C26 N21 -1.5(6) . . . . ?
C24 C25 C26 C27 177.5(4) . . . . ?
C25 C26 C27 O21 -168.0(4) . . . . ?
C25 C26 C27 O22 11.7(6) . . . . ?
C26 N21 C22 C21 -179.6(3) . . . . ?
C26 N21 C22 C23 -1.8(6) . . . . ?
C31 N7 C6 C5 171.5(3) . . . . ?
C31 N7 C8 C9 -108.5(4) . . . . ?
C31 C32 C33 C34 -172.1(4) . . . . ?
C32 N31 C36 C35 1.6(6) . . . . ?
C32 N31 C36 C37 -173.3(3) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
C34 C35 C36 N31 -0.3(6) . . . . ?
C34 C35 C36 C37 174.0(4) . . . . ?
C35 C36 C37 O31 -163.1(4) . . . . ?
C35 C36 C37 O32 15.9(6) . . . . ?
C36 N31 C32 C31 172.0(3) . . . . ?
C36 N31 C32 C33 -2.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT090_boros05             
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       7.08 Note  
RESPONSE: The data to parameter ratio is 13.5 which is acceptable.
;
_vrf_PLAT341_boros05             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00619 Ang.  
RESPONSE: This was the best achievable precision with the data acquired.
;
# end Validation Reply Form
