# Electronic Supplementary Material (ESI) for ChemComm.
# 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).
# 
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# 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 
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data_Sc-cage-MOF
_database_code_depnum_ccdc_archive 'CCDC 2295390'
loop_
_audit_author_name
_audit_author_address
'Le Shi'
;Zhejiang University
China
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H42 N5 O16 Sc3'
_chemical_formula_sum            'C84 H98 N13 O24 Sc3'
_chemical_formula_weight         1808.63
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3700 1.2039 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.847(2)
_cell_length_b                   16.418(3)
_cell_length_c                   34.089(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.579(5)
_cell_angle_gamma                90
_cell_volume                     8689(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7457
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      39.475
_cell_measurement_theta_min      2.302
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1003 before and 0.0782 after correction.
The Ratio of minimum to maximum transmission is 0.7786.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39396
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        37.569
_diffrn_reflns_theta_max         37.569
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4690
_reflns_number_total             6801
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2016)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         6801
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0863
_refine_ls_restrained_S_all      1.087
_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)+(0.1805P)²+4.4063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C34
 1.45 with sigma of 0.01
 N3-C33 \\sim N3-C34
 with sigma of 0.02
 N3-C34 \\sim N3-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5 \\sim N3 \\sim C32 \\sim C34 \\sim C33: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O5 \\sim C32 \\sim N3 \\sim C34 \\sim C33 \\sim C54 \\sim C55: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 C33(H33A,H33B,H33C)
4.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C50(H50), C37(H37), C40(H40), C57(H57), C41(H41), C27(H27), C3(H3),
 C47(H47), C51(H51), C58(H58), C7(H7), C54(H54), C55(H55), C22(H22), C46(H46),
 C6(H6), C4(H4), C21(H21), C25(H25), C24(H24), C43(H43), C9(H9), C10(H10),
 C44(H44), C14(H14), C13(H13), C32(H32), C18(H18), C17(H17)
4.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_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
Sc1 Sc 0.65320(11) 0.67975(9) 0.70803(5) 0.0781(7) Uani 1 1 d . . . . .
Sc2 Sc 0.62911(11) 0.55877(9) 0.62281(5) 0.0769(7) Uani 1 1 d . . . . .
Sc3 Sc 0.77842(12) 0.50355(9) 0.70861(5) 0.0810(7) Uani 1 1 d . . . . .
O15 O 0.6867(3) 0.5799(3) 0.67970(15) 0.0720(16) Uani 1 1 d . . . . .
O14 O 0.6308(3) 0.6819(4) 0.60652(17) 0.0778(16) Uani 1 1 d . . . . .
O9 O 0.8802(4) 0.2865(4) 0.76227(16) 0.0884(18) Uani 1 1 d . . . . .
O8 O 0.8641(4) 0.4151(4) 0.74001(18) 0.0844(18) Uani 1 1 d . . . . .
O1 O 0.4951(4) 0.4246(4) 0.36654(19) 0.0879(18) Uani 1 1 d . . . . .
O7 O 0.8457(4) 0.5039(3) 0.6620(2) 0.0920(19) Uani 1 1 d . . . . .
O3 O 0.2882(5) 0.6010(3) 0.31748(19) 0.096(2) Uani 1 1 d . . . . .
O13 O 0.6589(4) 0.7607(3) 0.6599(2) 0.0852(18) Uani 1 1 d . . . . .
O2 O 0.4785(4) 0.3385(3) 0.31434(19) 0.0849(17) Uani 1 1 d . . . . .
O12 O 0.6454(4) 0.6148(4) 0.76073(18) 0.094(2) Uani 1 1 d . . . . .
O6 O 0.7457(5) 0.5282(4) 0.60680(19) 0.100(2) Uani 1 1 d . . . . .
O00F O 0.7840(5) 0.7109(4) 0.73022(17) 0.0850(18) Uani 1 1 d . . . . .
O11 O 0.8611(4) 0.5961(4) 0.73547(17) 0.0933(19) Uani 1 1 d . . . . .
O10 O 0.7180(5) 0.4993(4) 0.7586(2) 0.097(2) Uani 1 1 d . . . . .
O4 O 0.3923(4) 0.5661(4) 0.3690(2) 0.098(2) Uani 1 1 d . U . . .
N5 N 0.5164(5) 0.9684(5) 0.4020(2) 0.074(2) Uani 1 1 d . . . . .
N4 N 0.5956(4) 1.0042(4) 0.4778(3) 0.0691(19) Uani 1 1 d . . . . .
O5 O 0.5750(5) 0.5433(4) 0.5617(2) 0.111(2) Uani 1 1 d . U . . .
C52 C 0.4714(6) 0.9492(5) 0.3660(3) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.5267(8) 0.3795(6) 0.3420(3) 0.084(3) Uani 1 1 d . . . . .
C39 C 0.6366(6) 0.9553(5) 0.5443(3) 0.067(2) Uani 1 1 d . . . . .
C49 C 0.5467(5) 1.0439(5) 0.4097(3) 0.065(2) Uani 1 1 d . . . . .
N1 N 0.9341(8) 0.3427(5) 0.4112(3) 0.100(3) Uani 1 1 d . . . . .
C00R C 0.5873(6) 1.0642(5) 0.4493(3) 0.068(2) Uani 1 1 d . . . . .
N2 N 1.0105(5) 0.3711(5) 0.4878(4) 0.105(3) Uani 1 1 d . . . . .
C2 C 0.6218(7) 0.3732(6) 0.3471(3) 0.078(3) Uani 1 1 d . . . . .
C38 C 0.6739(5) 0.9611(5) 0.5836(3) 0.071(2) Uani 1 1 d . . . . .
H38 H 0.698973 1.011452 0.593521 0.085 Uiso 1 1 calc R U . . .
C50 C 0.4954(6) 1.0817(5) 0.3407(3) 0.074(2) Uani 1 1 d . . . . .
H50 H 0.491020 1.119358 0.319276 0.089 Uiso 1 1 calc R U . . .
C48 C 0.5372(6) 1.1045(5) 0.3782(3) 0.074(2) Uani 1 1 d . . . . .
C53 C 0.4395(6) 0.8661(6) 0.3611(3) 0.083(3) Uani 1 1 d . . . . .
C26 C 0.8228(8) 0.5062(5) 0.6242(4) 0.087(3) Uani 1 1 d . . . . .
C42 C 0.6288(6) 1.0220(5) 0.5146(3) 0.081(3) Uani 1 1 d . . . . .
C36 C 0.6425(5) 0.8225(5) 0.5957(3) 0.067(2) Uani 1 1 d . . . . .
C35 C 0.6443(5) 0.7526(6) 0.6224(3) 0.074(3) Uani 1 1 d . . . . .
C59 C 0.3497(7) 0.6194(5) 0.3454(3) 0.090(3) Uani 1 1 d . . . . .
C37 C 0.6768(5) 0.8957(6) 0.6102(3) 0.078(3) Uani 1 1 d . . . . .
H37 H 0.701983 0.901931 0.637730 0.093 Uiso 1 1 calc R U . . .
C40 C 0.6010(6) 0.8812(6) 0.5307(3) 0.080(3) Uani 1 1 d . . . . .
H40 H 0.573076 0.875680 0.503450 0.096 Uiso 1 1 calc R U . . .
C56 C 0.3787(7) 0.7051(5) 0.3520(3) 0.090(3) Uani 1 1 d . . . . .
C57 C 0.3317(7) 0.7677(7) 0.3290(3) 0.099(3) Uani 1 1 d . . . . .
H57 H 0.279920 0.755971 0.310370 0.119 Uiso 1 1 calc R U . . .
C41 C 0.6054(5) 0.8147(5) 0.5561(3) 0.074(2) Uani 1 1 d . . . . .
H41 H 0.582610 0.763678 0.545935 0.089 Uiso 1 1 calc R U . . .
C27 C 0.8399(7) 0.3524(8) 0.7561(3) 0.093(3) Uani 1 1 d . . . . .
H27 H 0.786036 0.355388 0.764210 0.112 Uiso 1 1 calc R U . . .
C3 C 0.6569(8) 0.3271(6) 0.3213(3) 0.096(3) Uani 1 1 d . . . . .
H3 H 0.621138 0.300580 0.299353 0.115 Uiso 1 1 calc R U . . .
C23 C 0.8857(7) 0.4815(6) 0.5987(4) 0.088(3) Uani 1 1 d . . . . .
C47 C 0.5720(6) 1.1843(6) 0.3886(4) 0.094(3) Uani 1 1 d . . . . .
H47 H 0.568006 1.224629 0.368370 0.113 Uiso 1 1 calc R U . . .
C51 C 0.4603(6) 1.0070(6) 0.3335(3) 0.084(3) Uani 1 1 d . . . . .
H51 H 0.428941 0.992832 0.307635 0.101 Uiso 1 1 calc R U . . .
C58 C 0.3626(7) 0.8463(6) 0.3340(3) 0.084(3) Uani 1 1 d . . . . .
H58 H 0.331020 0.888751 0.318739 0.101 Uiso 1 1 calc R U . . .
C30 C 0.8555(8) 0.6739(7) 0.7375(3) 0.082(3) Uani 1 1 d . . . . .
C7 C 0.6711(7) 0.4084(5) 0.3804(3) 0.087(3) Uani 1 1 d . . . . .
H7 H 0.646099 0.440921 0.398113 0.104 Uiso 1 1 calc R U . . .
C54 C 0.4783(7) 0.8037(6) 0.3842(3) 0.109(3) Uani 1 1 d . U . . .
H54 H 0.526927 0.815424 0.404720 0.130 Uiso 1 1 calc R U . . .
C55 C 0.4501(7) 0.7251(6) 0.3792(3) 0.116(3) Uani 1 1 d . U . . .
H55 H 0.481413 0.683501 0.395206 0.139 Uiso 1 1 calc R U . . .
C22 C 0.9651(8) 0.4576(6) 0.6157(3) 0.103(3) Uani 1 1 d . . . . .
H22 H 0.984598 0.460931 0.643898 0.123 Uiso 1 1 calc R U . . .
C46 C 0.6104(8) 1.2031(6) 0.4268(4) 0.120(4) Uani 1 1 d . . . . .
H46 H 0.632935 1.256296 0.432860 0.144 Uiso 1 1 calc R U . . .
C5 C 0.7981(8) 0.3487(7) 0.3617(4) 0.092(3) Uani 1 1 d . . . . .
C6 C 0.7621(8) 0.3940(6) 0.3873(3) 0.097(3) Uani 1 1 d . . . . .
H6 H 0.798075 0.416740 0.410406 0.116 Uiso 1 1 calc R U . . .
C4 C 0.7461(10) 0.3196(7) 0.3278(4) 0.109(3) Uani 1 1 d . . . . .
H4 H 0.771431 0.293606 0.308061 0.131 Uiso 1 1 calc R U . . .
C28 C 0.6696(8) 0.5425(9) 0.7729(3) 0.094(3) Uani 1 1 d . . . . .
C20 C 0.9954(7) 0.4219(6) 0.5509(4) 0.096(3) Uani 1 1 d . . . . .
C21 C 1.0200(7) 0.4271(7) 0.5908(5) 0.111(4) Uani 1 1 d . . . . .
H21 H 1.076433 0.409802 0.602912 0.134 Uiso 1 1 calc R U . . .
C45 C 0.6173(7) 1.1435(6) 0.4580(3) 0.096(3) Uani 1 1 d . . . . .
C25 C 0.9139(8) 0.4484(7) 0.5341(3) 0.116(4) Uani 1 1 d . . . . .
H25 H 0.895588 0.447077 0.505805 0.139 Uiso 1 1 calc R U . . .
C19 C 1.0512(8) 0.3883(7) 0.5253(5) 0.113(4) Uani 1 1 d . . . . .
C8 C 0.8954(8) 0.3330(6) 0.3732(5) 0.105(3) Uani 1 1 d . . . . .
C24 C 0.8576(7) 0.4768(7) 0.5572(4) 0.116(4) Uani 1 1 d . . . . .
H24 H 0.800807 0.492989 0.545003 0.139 Uiso 1 1 calc R U . . .
C12 C 1.0181(9) 0.3283(7) 0.4211(5) 0.103(3) Uani 1 1 d . . . . .
C16 C 1.0561(8) 0.3424(8) 0.4613(5) 0.112(3) Uani 1 1 d . . . . .
C43 C 0.6575(7) 1.1006(7) 0.5269(3) 0.118(4) Uani 1 1 d . U . . .
H43 H 0.680270 1.112676 0.554253 0.141 Uiso 1 1 calc R U . . .
C11 C 1.0686(11) 0.3005(9) 0.3946(6) 0.132(4) Uani 1 1 d . . . . .
C9 C 0.9397(11) 0.3046(9) 0.3421(4) 0.144(5) Uani 1 1 d . . . . .
H9 H 0.910845 0.297152 0.315060 0.172 Uiso 1 1 calc R U . . .
C10 C 1.0238(12) 0.2899(9) 0.3543(6) 0.144(5) Uani 1 1 d . . . . .
H10 H 1.055388 0.271290 0.335166 0.173 Uiso 1 1 calc R U . . .
C31 C 0.9334(8) 0.7207(6) 0.7499(3) 0.122(4) Uani 1 1 d . . . . .
H31A H 0.935524 0.764340 0.730523 0.183 Uiso 1 1 calc R U . . .
H31B H 0.983555 0.685035 0.751332 0.183 Uiso 1 1 calc R U . . .
H31C H 0.934129 0.744469 0.776348 0.183 Uiso 1 1 calc R U . . .
N3 N 0.5720(8) 0.5772(8) 0.4936(4) 0.181(4) Uani 1 1 d D U . . .
C44 C 0.6512(8) 1.1591(7) 0.4977(4) 0.133(4) Uani 1 1 d . U . . .
H44 H 0.670938 1.212578 0.505217 0.160 Uiso 1 1 calc R U . . .
C29 C 0.6370(10) 0.5115(8) 0.8090(4) 0.168(6) Uani 1 1 d . . . . .
H29A H 0.639679 0.451832 0.809649 0.252 Uiso 1 1 calc R U . . .
H29B H 0.577235 0.529061 0.807243 0.252 Uiso 1 1 calc R U . . .
H29C H 0.672942 0.533437 0.833484 0.252 Uiso 1 1 calc R U . . .
C14 C 1.1942(10) 0.3052(11) 0.4442(7) 0.159(6) Uani 1 1 d . . . . .
H14 H 1.255069 0.300319 0.451258 0.191 Uiso 1 1 calc R U . . .
C15 C 1.1504(10) 0.3293(8) 0.4732(6) 0.144(5) Uani 1 1 d . . . . .
C13 C 1.1562(10) 0.2886(10) 0.4073(7) 0.161(6) Uani 1 1 d . . . . .
H13 H 1.189192 0.268080 0.389109 0.193 Uiso 1 1 calc R U . . .
C32 C 0.6045(10) 0.5375(9) 0.5299(5) 0.153(4) Uani 1 1 d . U . . .
H32 H 0.653075 0.503066 0.530780 0.184 Uiso 1 1 calc R U . . .
C18 C 1.1369(10) 0.3726(9) 0.5381(5) 0.149(5) Uani 1 1 d . . . . .
H18 H 1.162767 0.381835 0.565397 0.179 Uiso 1 1 calc R U . . .
C17 C 1.1877(8) 0.3432(10) 0.5120(6) 0.159(6) Uani 1 1 d . . . . .
H17 H 1.247448 0.333280 0.521303 0.190 Uiso 1 1 calc R U . . .
C34 C 0.5000(11) 0.6350(10) 0.4910(6) 0.228(7) Uani 1 1 d D U . . .
H34A H 0.480215 0.635574 0.516418 0.342 Uiso 1 1 calc R U . . .
H34B H 0.452473 0.618266 0.469391 0.342 Uiso 1 1 calc R U . . .
H34C H 0.519277 0.689722 0.485316 0.342 Uiso 1 1 calc R U . . .
C33 C 0.5988(12) 0.5514(12) 0.4562(5) 0.234(7) Uani 1 1 d D U . . .
H33A H 0.627650 0.596315 0.445168 0.351 Uiso 1 1 d R U . . .
H33B H 0.549040 0.533355 0.436078 0.351 Uiso 1 1 d R U . . .
H33C H 0.639160 0.506005 0.463108 0.351 Uiso 1 1 d 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
Sc1 Sc2 3.476(2) . y
Sc1 Sc3 3.506(2) . y
Sc1 O15 2.027(5) . y
Sc1 O9 2.143(7) 2_656 y
Sc1 O13 2.128(6) . y
Sc1 O2 2.095(7) 3_666 y
Sc1 O12 2.114(7) . y
Sc1 O00F 2.121(7) . y
Sc2 Sc3 3.492(2) . y
Sc2 O15 2.001(5) . y
Sc2 O14 2.098(6) . y
Sc2 O1 2.091(7) 3_666 y
Sc2 O6 2.090(8) . y
Sc2 O4 2.106(6) 3_666 y
Sc2 O5 2.103(7) . y
Sc3 O15 2.019(5) . y
Sc3 O8 2.125(6) . y
Sc3 O7 2.083(8) . y
Sc3 O3 2.115(6) 3_666 y
Sc3 O11 2.093(6) . y
Sc3 O10 2.116(9) . y
O14 C35 1.280(9) . ?
O9 C27 1.252(11) . ?
O8 C27 1.263(12) . ?
O1 C1 1.291(12) . ?
O7 C26 1.267(11) . ?
O3 C59 1.255(11) . ?
O13 C35 1.260(10) . ?
O2 C1 1.279(11) . ?
O12 C28 1.290(14) . ?
O6 C26 1.298(11) . ?
O00F C30 1.267(11) . ?
O11 C30 1.283(11) . ?
O10 C28 1.216(12) . ?
O4 C59 1.286(10) . ?
N5 C52 1.327(10) . ?
N5 C49 1.336(10) . ?
N4 C00R 1.369(10) . ?
N4 C42 1.292(10) . ?
O5 C32 1.266(17) . ?
C52 C53 1.454(12) . ?
C52 C51 1.442(12) . ?
C1 C2 1.485(13) . ?
C39 C38 1.354(10) . ?
C39 C42 1.482(12) . ?
C39 C40 1.381(11) . ?
C49 C00R 1.416(11) . ?
C49 C48 1.448(11) . ?
N1 C8 1.326(14) . ?
N1 C12 1.328(13) . ?
C00R C45 1.397(12) . ?
N2 C19 1.342(13) . ?
N2 C16 1.349(14) . ?
C2 C3 1.361(13) . ?
C2 C7 1.369(12) . ?
C38 H38 0.9500 . ?
C38 C37 1.399(11) . ?
C50 H50 0.9500 . ?
C50 C48 1.368(11) . ?
C50 C51 1.348(11) . ?
C48 C47 1.438(13) . ?
C53 C58 1.410(12) . ?
C53 C54 1.361(12) . ?
C26 C23 1.504(14) . ?
C42 C43 1.404(13) . ?
C36 C35 1.462(12) . ?
C36 C37 1.369(11) . ?
C36 C41 1.365(11) . ?
C59 C56 1.483(12) . ?
C37 H37 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.386(11) . ?
C56 C57 1.413(13) . ?
C56 C55 1.351(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.379(12) . ?
C41 H41 0.9500 . ?
C27 H27 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.393(14) . ?
C23 C22 1.334(13) . ?
C23 C24 1.398(13) . ?
C47 H47 0.9500 . ?
C47 C46 1.356(13) . ?
C51 H51 0.9500 . ?
C58 H58 0.9500 . ?
C30 C31 1.444(13) . ?
C7 H7 0.9500 . ?
C7 C6 1.433(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.365(13) . ?
C55 H55 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.424(15) . ?
C46 H46 0.9500 . ?
C46 C45 1.433(13) . ?
C5 C6 1.359(13) . ?
C5 C4 1.363(14) . ?
C5 C8 1.535(15) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C28 C29 1.516(15) . ?
C20 C21 1.340(14) . ?
C20 C25 1.375(13) . ?
C20 C19 1.467(15) . ?
C21 H21 0.9500 . ?
C45 C44 1.377(14) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(14) . ?
C19 C18 1.365(16) . ?
C8 C9 1.462(17) . ?
C24 H24 0.9500 . ?
C12 C16 1.401(15) . ?
C12 C11 1.400(16) . ?
C16 C15 1.484(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(14) . ?
C11 C10 1.422(17) . ?
C11 C13 1.382(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.336(17) . ?
C10 H10 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N3 C32 1.404(17) . ?
N3 C34 1.473(9) . ?
N3 C33 1.485(15) . ?
C44 H44 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(19) . ?
C14 C13 1.308(18) . ?
C15 C17 1.354(17) . ?
C13 H13 0.9500 . ?
C32 H32 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.400(18) . ?
C17 H17 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9802 . ?
C33 H33B 0.9810 . ?
C33 H33C 0.9797 . ?

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
Sc2 Sc1 Sc3 60.02(4) . . y
O15 Sc1 Sc2 30.13(14) . . y
O15 Sc1 Sc3 29.90(14) . . y
O15 Sc1 O9 178.9(3) . 2_656 y
O15 Sc1 O13 94.7(2) . . y
O15 Sc1 O2 92.8(2) . 3_666 y
O15 Sc1 O12 93.6(2) . . y
O15 Sc1 O00F 92.0(2) . . y
O9 Sc1 Sc2 150.00(16) 2_656 . y
O9 Sc1 Sc3 149.93(17) 2_656 . y
O13 Sc1 Sc2 74.16(18) . . y
O13 Sc1 Sc3 114.09(18) . . y
O13 Sc1 O9 84.6(2) . 2_656 y
O2 Sc1 Sc2 71.34(18) 3_666 . y
O2 Sc1 Sc3 113.94(17) 3_666 . y
O2 Sc1 O9 88.1(3) 3_666 2_656 y
O2 Sc1 O13 90.1(2) 3_666 . y
O2 Sc1 O12 90.7(3) 3_666 . y
O2 Sc1 O00F 174.2(2) 3_666 . y
O12 Sc1 Sc2 114.01(18) . . y
O12 Sc1 Sc3 73.08(19) . . y
O12 Sc1 O9 87.1(2) . 2_656 y
O12 Sc1 O13 171.6(3) . . y
O12 Sc1 O00F 92.2(2) . . y
O00F Sc1 Sc2 111.81(18) . . y
O00F Sc1 Sc3 71.69(18) . . y
O00F Sc1 O9 87.1(3) . 2_656 y
O00F Sc1 O13 86.2(2) . . y
Sc1 Sc2 Sc3 60.41(5) . . y
O15 Sc2 Sc1 30.56(14) . . y
O15 Sc2 Sc3 29.85(14) . . y
O15 Sc2 O14 93.6(2) . . y
O15 Sc2 O1 94.1(2) . 3_666 y
O15 Sc2 O6 92.2(2) . . y
O15 Sc2 O4 95.5(2) . 3_666 y
O15 Sc2 O5 175.6(3) . . y
O14 Sc2 Sc1 70.46(17) . . y
O14 Sc2 Sc3 115.42(17) . . y
O14 Sc2 O4 169.8(2) . 3_666 y
O14 Sc2 O5 83.0(3) . . y
O1 Sc2 Sc1 74.30(19) 3_666 . y
O1 Sc2 Sc3 113.07(18) 3_666 . y
O1 Sc2 O14 89.0(2) 3_666 . y
O1 Sc2 O4 85.5(3) 3_666 3_666 y
O1 Sc2 O5 88.7(3) 3_666 . y
O6 Sc2 Sc1 113.63(19) . . y
O6 Sc2 Sc3 70.76(19) . . y
O6 Sc2 O14 95.9(3) . . y
O6 Sc2 O1 171.7(3) . 3_666 y
O6 Sc2 O4 88.6(3) . 3_666 y
O6 Sc2 O5 85.3(3) . . y
O4 Sc2 Sc1 116.07(19) 3_666 . y
O4 Sc2 Sc3 74.74(17) 3_666 . y
O5 Sc2 Sc1 148.36(19) . . y
O5 Sc2 Sc3 150.60(19) . . y
O5 Sc2 O4 88.2(3) . 3_666 y
Sc2 Sc3 Sc1 59.57(4) . . y
O15 Sc3 Sc1 30.02(14) . . y
O15 Sc3 Sc2 29.55(14) . . y
O15 Sc3 O8 174.0(3) . . y
O15 Sc3 O7 93.1(2) . . y
O15 Sc3 O3 92.8(2) . 3_666 y
O15 Sc3 O11 95.1(2) . . y
O15 Sc3 O10 90.9(3) . . y
O8 Sc3 Sc1 150.51(17) . . y
O8 Sc3 Sc2 148.92(17) . . y
O7 Sc3 Sc1 111.66(18) . . y
O7 Sc3 Sc2 74.1(2) . . y
O7 Sc3 O8 90.7(3) . . y
O7 Sc3 O3 88.3(3) . 3_666 y
O7 Sc3 O11 87.7(3) . . y
O7 Sc3 O10 175.8(3) . . y
O3 Sc3 Sc1 115.67(19) 3_666 . y
O3 Sc3 Sc2 70.22(17) 3_666 . y
O3 Sc3 O8 82.7(2) 3_666 . y
O3 Sc3 O10 92.5(3) 3_666 . y
O11 Sc3 Sc1 72.99(19) . . y
O11 Sc3 Sc2 115.93(18) . . y
O11 Sc3 O8 89.7(3) . . y
O11 Sc3 O3 171.3(3) . 3_666 y
O11 Sc3 O10 90.9(3) . . y
O10 Sc3 Sc1 71.63(19) . . y
O10 Sc3 Sc2 110.1(2) . . y
O10 Sc3 O8 85.3(3) . . y
Sc2 O15 Sc1 119.3(2) . . ?
Sc2 O15 Sc3 120.6(2) . . ?
Sc3 O15 Sc1 120.1(2) . . ?
C35 O14 Sc2 140.5(6) . . ?
C27 O9 Sc1 128.3(7) . 2_646 ?
C27 O8 Sc3 123.8(7) . . ?
C1 O1 Sc2 133.5(6) . 3_666 ?
C26 O7 Sc3 133.6(7) . . ?
C59 O3 Sc3 139.5(6) . 3_666 ?
C35 O13 Sc1 133.5(6) . . ?
C1 O2 Sc1 138.3(7) . 3_666 ?
C28 O12 Sc1 132.2(7) . . ?
C26 O6 Sc2 138.4(7) . . ?
C30 O00F Sc1 136.5(6) . . ?
C30 O11 Sc3 134.6(6) . . ?
C28 O10 Sc3 136.6(7) . . ?
C59 O4 Sc2 131.9(6) . 3_666 ?
C52 N5 C49 120.5(7) . . ?
C42 N4 C00R 119.1(7) . . ?
C32 O5 Sc2 135.2(9) . . ?
N5 C52 C53 116.1(9) . . ?
N5 C52 C51 120.9(8) . . ?
C51 C52 C53 122.9(10) . . ?
O1 C1 C2 118.6(10) . . ?
O2 C1 O1 121.9(10) . . ?
O2 C1 C2 119.5(11) . . ?
C38 C39 C42 125.8(8) . . ?
C38 C39 C40 117.5(8) . . ?
C40 C39 C42 116.7(9) . . ?
N5 C49 C00R 118.8(8) . . ?
N5 C49 C48 120.8(8) . . ?
C00R C49 C48 120.4(9) . . ?
C8 N1 C12 118.1(10) . . ?
N4 C00R C49 117.9(8) . . ?
N4 C00R C45 122.8(9) . . ?
C45 C00R C49 119.4(9) . . ?
C19 N2 C16 119.5(10) . . ?
C3 C2 C1 119.9(11) . . ?
C3 C2 C7 122.0(10) . . ?
C7 C2 C1 117.8(11) . . ?
C39 C38 H38 118.8 . . ?
C39 C38 C37 122.5(8) . . ?
C37 C38 H38 118.8 . . ?
C48 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C51 C50 C48 121.6(8) . . ?
C50 C48 C49 117.5(8) . . ?
C50 C48 C47 124.8(9) . . ?
C47 C48 C49 117.7(9) . . ?
C58 C53 C52 121.7(9) . . ?
C54 C53 C52 122.2(9) . . ?
C54 C53 C58 115.9(8) . . ?
O7 C26 O6 121.6(11) . . ?
O7 C26 C23 119.5(10) . . ?
O6 C26 C23 118.8(11) . . ?
N4 C42 C39 117.3(8) . . ?
N4 C42 C43 122.9(9) . . ?
C43 C42 C39 119.8(10) . . ?
C37 C36 C35 120.5(9) . . ?
C41 C36 C35 119.5(9) . . ?
C41 C36 C37 120.0(8) . . ?
O14 C35 C36 117.9(9) . . ?
O13 C35 O14 120.4(8) . . ?
O13 C35 C36 121.7(8) . . ?
O3 C59 O4 122.8(8) . . ?
O3 C59 C56 121.0(9) . . ?
O4 C59 C56 116.3(10) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 C38 118.7(8) . . ?
C36 C37 H37 120.6 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(8) . . ?
C41 C40 H40 119.4 . . ?
C57 C56 C59 119.5(10) . . ?
C55 C56 C59 121.8(10) . . ?
C55 C56 C57 118.7(8) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 C56 118.5(9) . . ?
C58 C57 H57 120.8 . . ?
C36 C41 C40 120.1(8) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
O9 C27 O8 126.1(11) . . ?
O9 C27 H27 117.0 . . ?
O8 C27 H27 117.0 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(10) . . ?
C4 C3 H3 120.6 . . ?
C22 C23 C26 120.3(12) . . ?
C22 C23 C24 120.3(11) . . ?
C24 C23 C26 119.2(10) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 C48 121.4(9) . . ?
C46 C47 H47 119.3 . . ?
C52 C51 H51 120.8 . . ?
C50 C51 C52 118.4(8) . . ?
C50 C51 H51 120.8 . . ?
C53 C58 H58 118.8 . . ?
C57 C58 C53 122.4(9) . . ?
C57 C58 H58 118.8 . . ?
O00F C30 O11 122.4(9) . . ?
O00F C30 C31 118.7(10) . . ?
O11 C30 C31 118.8(11) . . ?
C2 C7 H7 121.4 . . ?
C2 C7 C6 117.1(9) . . ?
C6 C7 H7 121.4 . . ?
C53 C54 H54 118.7 . . ?
C53 C54 C55 122.6(9) . . ?
C55 C54 H54 118.7 . . ?
C56 C55 C54 121.6(9) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.7(10) . . ?
C21 C22 H22 120.7 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C45 120.5(9) . . ?
C45 C46 H46 119.7 . . ?
C6 C5 C4 118.5(11) . . ?
C6 C5 C8 117.2(12) . . ?
C4 C5 C8 124.3(13) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.5(10) . . ?
C5 C6 H6 119.3 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(10) . . ?
C5 C4 H4 119.2 . . ?
O12 C28 C29 116.2(12) . . ?
O10 C28 O12 125.4(10) . . ?
O10 C28 C29 118.3(12) . . ?
C21 C20 C25 117.4(11) . . ?
C21 C20 C19 122.6(11) . . ?
C25 C20 C19 120.0(12) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 C22 122.7(10) . . ?
C20 C21 H21 118.7 . . ?
C00R C45 C46 120.6(9) . . ?
C44 C45 C00R 115.4(9) . . ?
C44 C45 C46 124.0(10) . . ?
C20 C25 H25 119.0 . . ?
C20 C25 C24 122.0(11) . . ?
C24 C25 H25 119.0 . . ?
N2 C19 C20 114.4(11) . . ?
N2 C19 C18 121.5(12) . . ?
C18 C19 C20 124.1(15) . . ?
N1 C8 C5 118.3(12) . . ?
N1 C8 C9 123.5(11) . . ?
C9 C8 C5 118.2(15) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(10) . . ?
C25 C24 H24 120.5 . . ?
N1 C12 C16 115.6(12) . . ?
N1 C12 C11 124.5(14) . . ?
C11 C12 C16 119.9(15) . . ?
N2 C16 C12 122.0(12) . . ?
N2 C16 C15 120.8(15) . . ?
C12 C16 C15 117.0(15) . . ?
C42 C43 H43 121.5 . . ?
C44 C43 C42 116.9(10) . . ?
C44 C43 H43 121.5 . . ?
C12 C11 C10 115.1(14) . . ?
C13 C11 C12 120.7(16) . . ?
C13 C11 C10 124.2(16) . . ?
C8 C9 H9 122.4 . . ?
C10 C9 C8 115.1(14) . . ?
C10 C9 H9 122.4 . . ?
C11 C10 H10 118.2 . . ?
C9 C10 C11 123.6(14) . . ?
C9 C10 H10 118.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 N3 C34 119.7(15) . . ?
C32 N3 C33 120.5(15) . . ?
C34 N3 C33 118.9(15) . . ?
C45 C44 H44 118.6 . . ?
C43 C44 C45 122.8(10) . . ?
C43 C44 H44 118.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.3(15) . . ?
C14 C15 C16 118.1(17) . . ?
C17 C15 C16 117.5(15) . . ?
C17 C15 C14 124.4(16) . . ?
C11 C13 H13 119.6 . . ?
C14 C13 C11 120.8(14) . . ?
C14 C13 H13 119.6 . . ?
O5 C32 N3 125.9(15) . . ?
O5 C32 H32 117.1 . . ?
N3 C32 H32 117.1 . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.6(13) . . ?
C17 C18 H18 119.2 . . ?
C15 C17 C18 119.0(12) . . ?
C15 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C33 H33A 110.5 . . ?
N3 C33 H33B 110.9 . . ?
N3 C33 H33C 107.2 . . ?
H33A C33 H33B 109.4 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.4 . . ?

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 O9 C27 O8 176.5(6) 2_646 . . . ?
Sc1 O13 C35 O14 -8.5(13) . . . . ?
Sc1 O13 C35 C36 171.8(6) . . . . ?
Sc1 O2 C1 O1 2.2(13) 3_666 . . . ?
Sc1 O2 C1 C2 180.0(5) 3_666 . . . ?
Sc1 O12 C28 O10 14.3(15) . . . . ?
Sc1 O12 C28 C29 -168.4(9) . . . . ?
Sc1 O00F C30 O11 -7.5(14) . . . . ?
Sc1 O00F C30 C31 175.0(7) . . . . ?
Sc2 O14 C35 O13 -3.9(14) . . . . ?
Sc2 O14 C35 C36 175.8(6) . . . . ?
Sc2 O1 C1 O2 7.6(12) 3_666 . . . ?
Sc2 O1 C1 C2 -170.2(5) 3_666 . . . ?
Sc2 O6 C26 O7 -5.3(14) . . . . ?
Sc2 O6 C26 C23 173.6(6) . . . . ?
Sc2 O4 C59 O3 -9.6(15) 3_666 . . . ?
Sc2 O4 C59 C56 171.9(6) 3_666 . . . ?
Sc2 O5 C32 N3 -135.5(12) . . . . ?
Sc3 O8 C27 O9 153.4(7) . . . . ?
Sc3 O7 C26 O6 16.7(12) . . . . ?
Sc3 O7 C26 C23 -162.3(6) . . . . ?
Sc3 O3 C59 O4 -1.6(17) 3_666 . . . ?
Sc3 O3 C59 C56 176.8(7) 3_666 . . . ?
Sc3 O11 C30 O00F 18.4(14) . . . . ?
Sc3 O11 C30 C31 -164.0(7) . . . . ?
Sc3 O10 C28 O12 -6.7(17) . . . . ?
Sc3 O10 C28 C29 176.0(9) . . . . ?
O1 C1 C2 C3 -179.0(8) . . . . ?
O1 C1 C2 C7 7.1(12) . . . . ?
O7 C26 C23 C22 -0.2(13) . . . . ?
O7 C26 C23 C24 174.1(9) . . . . ?
O3 C59 C56 C57 5.6(15) . . . . ?
O3 C59 C56 C55 -173.1(11) . . . . ?
O2 C1 C2 C3 3.1(12) . . . . ?
O2 C1 C2 C7 -170.8(8) . . . . ?
O6 C26 C23 C22 -179.2(9) . . . . ?
O6 C26 C23 C24 -4.9(13) . . . . ?
O4 C59 C56 C57 -175.9(9) . . . . ?
O4 C59 C56 C55 5.3(15) . . . . ?
N5 C52 C53 C58 150.0(9) . . . . ?
N5 C52 C53 C54 -25.1(14) . . . . ?
N5 C52 C51 C50 -1.2(13) . . . . ?
N5 C49 C00R N4 1.8(11) . . . . ?
N5 C49 C00R C45 -178.4(8) . . . . ?
N5 C49 C48 C50 0.7(12) . . . . ?
N5 C49 C48 C47 -179.5(8) . . . . ?
N4 C00R C45 C46 177.2(9) . . . . ?
N4 C00R C45 C44 -4.0(15) . . . . ?
N4 C42 C43 C44 -1.7(17) . . . . ?
C52 N5 C49 C00R 174.0(7) . . . . ?
C52 N5 C49 C48 -5.1(11) . . . . ?
C52 C53 C58 C57 179.9(9) . . . . ?
C52 C53 C54 C55 -178.4(11) . . . . ?
C1 C2 C3 C4 -177.5(8) . . . . ?
C1 C2 C7 C6 173.1(8) . . . . ?
C39 C38 C37 C36 1.7(13) . . . . ?
C39 C42 C43 C44 177.9(10) . . . . ?
C39 C40 C41 C36 2.5(13) . . . . ?
C49 N5 C52 C53 -178.5(7) . . . . ?
C49 N5 C52 C51 5.3(12) . . . . ?
C49 C00R C45 C46 -2.6(15) . . . . ?
C49 C00R C45 C44 176.2(9) . . . . ?
C49 C48 C47 C46 -1.8(14) . . . . ?
N1 C8 C9 C10 -1.0(18) . . . . ?
N1 C12 C16 N2 -1.9(16) . . . . ?
N1 C12 C16 C15 -178.3(10) . . . . ?
N1 C12 C11 C10 1.6(19) . . . . ?
N1 C12 C11 C13 178.7(12) . . . . ?
C00R N4 C42 C39 180.0(7) . . . . ?
C00R N4 C42 C43 -0.4(14) . . . . ?
C00R C49 C48 C50 -178.3(8) . . . . ?
C00R C49 C48 C47 1.4(12) . . . . ?
C00R C45 C44 C43 1.7(18) . . . . ?
N2 C19 C18 C17 5(2) . . . . ?
N2 C16 C15 C14 -175.8(13) . . . . ?
N2 C16 C15 C17 3(2) . . . . ?
C2 C3 C4 C5 8.2(16) . . . . ?
C2 C7 C6 C5 1.1(14) . . . . ?
C38 C39 C42 N4 176.1(8) . . . . ?
C38 C39 C42 C43 -3.6(14) . . . . ?
C38 C39 C40 C41 -1.7(13) . . . . ?
C50 C48 C47 C46 178.0(10) . . . . ?
C48 C49 C00R N4 -179.1(7) . . . . ?
C48 C49 C00R C45 0.7(12) . . . . ?
C48 C50 C51 C52 -3.1(13) . . . . ?
C48 C47 C46 C45 -0.1(17) . . . . ?
C53 C52 C51 C50 -177.2(9) . . . . ?
C53 C54 C55 C56 -3.5(19) . . . . ?
C26 C23 C22 C21 173.9(9) . . . . ?
C26 C23 C24 C25 -175.3(10) . . . . ?
C42 N4 C00R C49 -176.8(8) . . . . ?
C42 N4 C00R C45 3.4(13) . . . . ?
C42 C39 C38 C37 178.3(8) . . . . ?
C42 C39 C40 C41 179.5(8) . . . . ?
C42 C43 C44 C45 1.0(19) . . . . ?
C35 C36 C37 C38 179.9(8) . . . . ?
C35 C36 C41 C40 178.1(8) . . . . ?
C59 C56 C57 C58 -176.3(9) . . . . ?
C59 C56 C55 C54 177.6(11) . . . . ?
C37 C36 C35 O14 -163.8(8) . . . . ?
C37 C36 C35 O13 16.0(13) . . . . ?
C37 C36 C41 C40 -1.1(13) . . . . ?
C40 C39 C38 C37 -0.4(12) . . . . ?
C40 C39 C42 N4 -5.3(12) . . . . ?
C40 C39 C42 C43 175.1(9) . . . . ?
C56 C57 C58 C53 0.5(15) . . . . ?
C57 C56 C55 C54 -1.2(18) . . . . ?
C41 C36 C35 O14 17.0(12) . . . . ?
C41 C36 C35 O13 -163.2(8) . . . . ?
C41 C36 C37 C38 -0.9(12) . . . . ?
C3 C2 C7 C6 -0.6(13) . . . . ?
C23 C22 C21 C20 0.4(16) . . . . ?
C47 C46 C45 C00R 2.3(18) . . . . ?
C47 C46 C45 C44 -176.4(12) . . . . ?
C51 C52 C53 C58 -33.9(14) . . . . ?
C51 C52 C53 C54 151.1(10) . . . . ?
C51 C50 C48 C49 3.4(13) . . . . ?
C51 C50 C48 C47 -176.4(9) . . . . ?
C58 C53 C54 C55 6.3(16) . . . . ?
C7 C2 C3 C4 -3.8(15) . . . . ?
C54 C53 C58 C57 -4.8(15) . . . . ?
C55 C56 C57 C58 2.6(15) . . . . ?
C22 C23 C24 C25 -1.0(16) . . . . ?
C46 C45 C44 C43 -179.5(12) . . . . ?
C5 C8 C9 C10 -178.1(11) . . . . ?
C6 C5 C4 C3 -7.6(16) . . . . ?
C6 C5 C8 N1 19.2(13) . . . . ?
C6 C5 C8 C9 -163.5(10) . . . . ?
C4 C5 C6 C7 2.9(15) . . . . ?
C4 C5 C8 N1 -160.2(10) . . . . ?
C4 C5 C8 C9 17.0(15) . . . . ?
C20 C25 C24 C23 2.3(18) . . . . ?
C20 C19 C18 C17 -177.7(13) . . . . ?
C21 C20 C25 C24 -2.2(17) . . . . ?
C21 C20 C19 N2 166.1(10) . . . . ?
C21 C20 C19 C18 -11.8(19) . . . . ?
C25 C20 C21 C22 0.8(16) . . . . ?
C25 C20 C19 N2 -13.0(15) . . . . ?
C25 C20 C19 C18 169.1(12) . . . . ?
C19 N2 C16 C12 -175.8(11) . . . . ?
C19 N2 C16 C15 0.4(17) . . . . ?
C19 C20 C21 C22 -178.2(10) . . . . ?
C19 C20 C25 C24 176.9(11) . . . . ?
C19 C18 C17 C15 -1(2) . . . . ?
C8 N1 C12 C16 177.8(10) . . . . ?
C8 N1 C12 C11 -2.6(16) . . . . ?
C8 C5 C6 C7 -176.6(8) . . . . ?
C8 C5 C4 C3 171.8(9) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C24 C23 C22 C21 -0.3(15) . . . . ?
C12 N1 C8 C5 179.3(9) . . . . ?
C12 N1 C8 C9 2.2(15) . . . . ?
C12 C16 C15 C14 0.7(19) . . . . ?
C12 C16 C15 C17 179.6(13) . . . . ?
C12 C11 C10 C9 0(2) . . . . ?
C12 C11 C13 C14 -2(3) . . . . ?
C16 N2 C19 C20 177.8(10) . . . . ?
C16 N2 C19 C18 -4.3(17) . . . . ?
C16 C12 C11 C10 -178.7(12) . . . . ?
C16 C12 C11 C13 -1.6(19) . . . . ?
C16 C15 C17 C18 -3(2) . . . . ?
C11 C12 C16 N2 178.5(11) . . . . ?
C11 C12 C16 C15 2.1(17) . . . . ?
C10 C11 C13 C14 175.0(17) . . . . ?
C14 C15 C17 C18 176.0(15) . . . . ?
C15 C14 C13 C11 5(3) . . . . ?
C13 C11 C10 C9 -177.3(15) . . . . ?
C13 C14 C15 C16 -4(3) . . . . ?
C13 C14 C15 C17 176.9(18) . . . . ?
C34 N3 C32 O5 3(2) . . . . ?
C33 N3 C32 O5 -165.9(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1176 electrons were 
found in a volume of 3991Å³ in 1 void per unit cell. 
This is consistent with the presence of 8[C3H7NO] per Asymmetric Unit 
which account for 1280 electrons per unit cell.
;
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 -0.775 -0.366 -0.275 3991.3 1175.7 '32 DMF'

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT341_Sc-cage-MOF         
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01743 Ang.
RESPONSE: : Weak and relatively imprecise diffraction data from challenging 
samples, and limitations of structure model with extensive disorder.
;
# start Validation Reply Form
_vrf_THETM01_Sc-cage-MOF         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
 Calculated sin(theta_max)/wavelength = 0.4546
RESPONSE: A full set of th e crystallography data of this compound was collected. 
However, the high angle data was dominated by noise [I/sigma < 2.0] and was omitted 
by collecting relatively low resolution for high quality crystal data.
;
