# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_SNNU-616-Sc
_database_code_depnum_ccdc_archive 'CCDC 2242282'
loop_
_audit_author_name
_audit_author_address
'Hong-Juan Lv'
;Shaanxi normal university
China
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-04-08 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        SNNU-616-Sc
_chemical_formula_moiety         'C144 H99 N6 O54 Sc9'
_chemical_formula_sum            'C144 H99 N6 O54 Sc9'
_chemical_formula_weight         3181.93
_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   42.606(3)
_cell_length_b                   42.606(3)
_cell_length_c                   26.6987(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     41973(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    19573
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      71.9980
_cell_measurement_theta_min      4.0700
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    0.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            153911
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         52.089
_diffrn_reflns_theta_min         3.063
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                5802
_reflns_number_total             15897
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       ?
_computing_data_collection       ?
_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 2013/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         15897
_refine_ls_number_restraints     481
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0842
_refine_ls_restrained_S_all      0.859
_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)+(0.1637P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2599
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9945(7)
 0.0055(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C45-C44
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq, Uanis(Sc4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C48(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C47(0.5) H48D(0.5)
 H47A(0.5) H47B(0.5)
6.a Me refined with riding coordinates:
 C49(H49A,H49B,H49C)
6.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C12(H12), C13(H13), C30(H30), C40(H40), C24(H24), C3(H3), C7(H7),
 C37(H37), C16(H16), C18(H18), C19(H19), C26(H26), C41(H41), C6(H6), C23(H23),
 C4(H4), C34(H34), C15(H15), C10(H10), C27(H27), C29(H29), C9(H9), C36(H36)
6.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C42(H42A,H42B,H42C), C47(H48D,H47A,
 H47B)
;
_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
Sc1 Sc 0.1667 0.3333 0.8333 0.0950(4) Uani 1 2 d S . P . .
Sc3 Sc 0.1667 0.3333 0.3333 0.0985(4) Uani 1 2 d S . P . .
Sc2 Sc 0.20720(3) 0.26235(3) 0.77573(3) 0.1220(4) Uani 1 1 d . . . . .
Sc4 Sc 0.05517(3) 0.26240(3) 0.27554(3) 0.1217(4) Uani 1 1 d . U . . .
O12 O 0.06993(10) 0.25402(10) 0.34547(12) 0.1230(11) Uani 1 1 d . U . . .
O4 O 0.40326(10) 0.48327(10) 0.51207(12) 0.1216(10) Uani 1 1 d . U . . .
O3 O 0.46030(10) 0.50460(10) 0.53667(11) 0.1243(11) Uani 1 1 d . U . . .
O11 O 0.12686(11) 0.28818(11) 0.36870(12) 0.1272(11) Uani 1 1 d . U . . .
O2 O 0.48846(9) 0.51505(9) 0.93209(12) 0.1238(11) Uani 1 1 d . U . . .
O5 O 0.22191(8) 0.35577(11) 0.82500(12) 0.1300(12) Uani 1 1 d . U . . .
O7 O 0.15542(9) 0.30705(10) 0.76519(11) 0.1205(10) Uani 1 1 d . U . . .
O9 O -0.09952(10) 0.24852(12) 0.62068(16) 0.1398(13) Uani 1 1 d . U . . .
O10 O -0.11130(9) 0.19899(10) 0.65873(12) 0.1275(12) Uani 1 1 d . U . . .
O8 O 0.16453(11) 0.26219(12) 0.73889(12) 0.1401(13) Uani 1 1 d . U . . .
O1 O 0.49697(11) 0.56809(11) 0.90682(12) 0.1447(14) Uani 1 1 d . U . . .
N2 N 0.04872(11) 0.25367(13) 0.58039(12) 0.1218(13) Uani 1 1 d . U . . .
O6 O 0.23310(10) 0.31684(12) 0.78710(16) 0.1353(13) Uani 1 1 d . U . . .
O13 O 0.01338(12) 0.26488(13) 0.31469(18) 0.1656(16) Uani 1 1 d . U . . .
C31 C -0.05416(14) 0.23477(16) 0.62043(18) 0.1166(16) Uani 1 1 d . U . . .
C39 C 0.09311(19) 0.26880(17) 0.37710(19) 0.1172(15) Uani 1 1 d . U . . .
C2 C 0.41583(14) 0.48481(13) 0.59925(16) 0.1023(13) Uani 1 1 d . U . . .
N1 N 0.38217(11) 0.46207(12) 0.74609(14) 0.1254(14) Uani 1 1 d . U . . .
C1 C 0.42710(18) 0.49121(15) 0.54512(19) 0.1139(14) Uani 1 1 d . U . . .
O16 O -0.01327(13) 0.25239(13) 0.18627(18) 0.1669(16) Uani 1 1 d . U . . .
C17 C 0.27921(14) 0.37686(17) 0.78656(19) 0.1184(15) Uani 1 1 d . U . . .
C38 C 0.08203(14) 0.26522(14) 0.43279(17) 0.1036(13) Uani 1 1 d . U . . .
C11 C 0.45568(13) 0.51681(14) 0.86457(16) 0.1104(14) Uani 1 1 d . U . . .
C25 C 0.07468(15) 0.26075(19) 0.62217(19) 0.1352(17) Uani 1 1 d . U . . .
C33 C -0.03382(13) 0.26108(14) 0.58497(16) 0.1061(13) Uani 1 1 d . U . . .
H33 H -0.0433 0.2744 0.5687 0.127 Uiso 1 1 calc R U . . .
C12 C 0.43553(15) 0.47824(16) 0.86190(17) 0.1219(16) Uani 1 1 d . U . . .
H12 H 0.4395 0.4643 0.8863 0.146 Uiso 1 1 calc R U . . .
C8 C 0.40838(15) 0.48065(18) 0.78811(18) 0.1279(17) Uani 1 1 d . U . . .
C28 C 0.01408(14) 0.24828(17) 0.59364(17) 0.1138(15) Uani 1 1 d . U . . .
C13 C 0.41107(13) 0.46123(15) 0.82537(18) 0.1199(16) Uani 1 1 d . U . . .
H13 H 0.3958 0.4356 0.8261 0.144 Uiso 1 1 calc R U . . .
C22 C 0.12245(13) 0.27243(16) 0.69739(16) 0.1148(14) Uani 1 1 d . U . . .
C30 C -0.04066(16) 0.21336(17) 0.6411(2) 0.1292(17) Uani 1 1 d . U . . .
H30 H -0.0552 0.1941 0.6634 0.155 Uiso 1 1 calc R U . . .
C40 C 0.04631(15) 0.24367(15) 0.44381(16) 0.1141(14) Uani 1 1 d . U . . .
H40 H 0.0291 0.2329 0.4175 0.137 Uiso 1 1 calc R U . . .
C24 C 0.07777(14) 0.28327(16) 0.65765(17) 0.1179(15) Uani 1 1 d . U . . .
H24 H 0.0632 0.2943 0.6569 0.141 Uiso 1 1 calc R U . . .
C20 C 0.24171(14) 0.3476(2) 0.8003(2) 0.1219(17) Uani 1 1 d . U . . .
C3 C 0.44015(14) 0.49122(13) 0.63550(17) 0.1149(15) Uani 1 1 d . U . . .
H3 H 0.4649 0.5004 0.6273 0.138 Uiso 1 1 calc R U . . .
O14 O -0.04137(11) 0.23017(16) 0.29687(17) 0.195(2) Uani 1 1 d . U . . .
C7 C 0.38009(15) 0.46904(15) 0.61081(16) 0.1192(15) Uani 1 1 d . U . . .
H7 H 0.3628 0.4611 0.5844 0.143 Uiso 1 1 calc R U . . .
C37 C 0.10565(14) 0.28131(15) 0.46909(18) 0.1130(14) Uani 1 1 d . U . . .
H37 H 0.1306 0.2959 0.4608 0.136 Uiso 1 1 calc R U . . .
C14 C 0.34745(14) 0.43232(17) 0.76020(17) 0.1121(14) Uani 1 1 d . U . . .
C16 C 0.29313(15) 0.41283(19) 0.80819(18) 0.1296(17) Uani 1 1 d . U . . .
H16 H 0.2787 0.4172 0.8311 0.155 Uiso 1 1 calc R U . . .
C18 C 0.30008(14) 0.37168(14) 0.75125(17) 0.1131(15) Uani 1 1 d . U . . .
H18 H 0.2914 0.3486 0.7360 0.136 Uiso 1 1 calc R U . . .
C19 C 0.33416(14) 0.40087(17) 0.73836(17) 0.1186(16) Uani 1 1 d . U . . .
H19 H 0.3479 0.3976 0.7130 0.142 Uiso 1 1 calc R U . . .
C26 C 0.09595(15) 0.24218(16) 0.62032(17) 0.1247(15) Uani 1 1 d . U . . .
H26 H 0.0936 0.2264 0.5936 0.150 Uiso 1 1 calc R U . . .
C41 C 0.03495(14) 0.23738(16) 0.49292(19) 0.1266(16) Uani 1 1 d . U . . .
H41 H 0.0105 0.2204 0.5010 0.152 Uiso 1 1 calc R U . . .
C6 C 0.36770(14) 0.46400(15) 0.66102(18) 0.1248(16) Uani 1 1 d . U . . .
H6 H 0.3435 0.4575 0.6692 0.150 Uiso 1 1 calc R U . . .
C23 C 0.10219(15) 0.29105(15) 0.69614(17) 0.1182(15) Uani 1 1 d . U . . .
H23 H 0.1055 0.3083 0.7212 0.142 Uiso 1 1 calc R U . . .
C01F C 0.48271(17) 0.53436(19) 0.90236(17) 0.1362(19) Uani 1 1 d . U . . .
C4 C 0.42894(13) 0.48441(13) 0.68489(17) 0.1108(15) Uani 1 1 d . U . . .
H4 H 0.4464 0.4904 0.7107 0.133 Uiso 1 1 calc R U . . .
C34 C 0.00098(15) 0.26742(15) 0.57382(17) 0.1214(17) Uani 1 1 d . U . . .
H34 H 0.0156 0.2863 0.5511 0.146 Uiso 1 1 calc R U . . .
C5 C 0.39296(13) 0.46916(14) 0.69723(16) 0.1126(15) Uani 1 1 d . U . . .
O17 O -0.02812(13) 0.17975(13) 0.23686(17) 0.1752(17) Uani 1 1 d . U . . .
O18 O 0.02863(13) 0.20832(17) 0.26563(19) 0.1891(19) Uani 1 1 d . U . . .
C15 C 0.32655(15) 0.43988(16) 0.79565(18) 0.1225(16) Uani 1 1 d . U . . .
H15 H 0.3360 0.4633 0.8099 0.147 Uiso 1 1 calc R U . . .
C21 C 0.14925(17) 0.2813(2) 0.73515(18) 0.1360(17) Uani 1 1 d . U . . .
C32 C -0.09158(16) 0.2259(2) 0.6358(2) 0.1176(16) Uani 1 1 d . U . . .
C10 C 0.45244(14) 0.53622(14) 0.82532(17) 0.1186(16) Uani 1 1 d . U . . .
H10 H 0.4662 0.5619 0.8256 0.142 Uiso 1 1 calc R U . . .
C27 C 0.11879(13) 0.24877(15) 0.65857(17) 0.1124(14) Uani 1 1 d . U . . .
H27 H 0.1328 0.2371 0.6593 0.135 Uiso 1 1 calc R U . . .
C35 C 0.05972(14) 0.25620(16) 0.53024(17) 0.1189(15) Uani 1 1 d . U . . .
C29 C -0.00688(16) 0.22046(16) 0.62921(19) 0.1284(16) Uani 1 1 d . U . . .
H29 H 0.0029 0.2070 0.6444 0.154 Uiso 1 1 calc R U . . .
C9 C 0.42953(15) 0.51866(16) 0.78611(17) 0.1279(17) Uani 1 1 d . U . . .
H9 H 0.4280 0.5318 0.7584 0.154 Uiso 1 1 calc R U . . .
O15 O 0.04078(12) 0.27308(15) 0.20340(18) 0.194(2) Uani 1 1 d . U . . .
C36 C 0.09586(13) 0.27783(15) 0.51692(17) 0.1138(14) Uani 1 1 d . U . . .
H36 H 0.1136 0.2902 0.5421 0.137 Uiso 1 1 calc R U . . .
C43 C -0.0177(2) 0.2520(2) 0.3247(2) 0.152(2) Uani 1 1 d . U . . .
C44 C 0.0189(2) 0.2711(2) 0.1764(3) 0.170(3) Uani 1 1 d D U . . .
C46 C -0.0004(3) 0.1802(3) 0.2561(4) 0.200(3) Uani 1 1 d . U . . .
C45 C 0.0342(6) 0.2668(7) 0.1204(7) 0.257(7) Uani 0.5 1 d D U P . .
H45A H 0.0221 0.2728 0.0938 0.385 Uiso 0.5 1 calc R U P . .
H45B H 0.0290 0.2418 0.1161 0.385 Uiso 0.5 1 calc R U P . .
H45C H 0.0604 0.2834 0.1185 0.385 Uiso 0.5 1 calc R U P . .
C48 C -0.0367(5) 0.2340(6) 0.3801(6) 0.201(6) Uani 0.5 1 d . U P . .
H48A H -0.0192 0.2467 0.4070 0.301 Uiso 0.5 1 calc R U P . .
H48B H -0.0439 0.2083 0.3807 0.301 Uiso 0.5 1 calc R U P . .
H48C H -0.0581 0.2366 0.3852 0.301 Uiso 0.5 1 calc R U P . .
C49 C 0.0112(4) 0.1603(4) 0.2165(5) 0.342(6) Uani 1 1 d . U . . .
H49A H -0.0018 0.1342 0.2234 0.514 Uiso 1 1 calc R U . . .
H49B H 0.0373 0.1697 0.2189 0.514 Uiso 1 1 calc R U . . .
H49C H 0.0052 0.1647 0.1828 0.514 Uiso 1 1 calc R U . . .
C42 C 0.0291(6) 0.2905(5) 0.1203(8) 0.248(7) Uani 0.5 1 d . U P . .
H42A H 0.0069 0.2821 0.1007 0.372 Uiso 0.5 1 calc R U P . .
H42B H 0.0453 0.2840 0.1029 0.372 Uiso 0.5 1 calc R U P . .
H42C H 0.0412 0.3169 0.1241 0.372 Uiso 0.5 1 calc R U P . .
C47 C -0.0271(4) 0.2673(5) 0.3679(5) 0.183(5) Uani 0.5 1 d . U P . .
H48D H -0.0513 0.2496 0.3801 0.274 Uiso 0.5 1 calc R U P . .
H47A H -0.0270 0.2895 0.3575 0.274 Uiso 0.5 1 calc R U P . .
H47B H -0.0094 0.2730 0.3947 0.274 Uiso 0.5 1 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
Sc1 O3 2.047(4) 5 ?
Sc1 O3 2.047(4) 14_456 ?
Sc1 O5 2.062(3) 16_556 ?
Sc1 O5 2.062(3) . ?
Sc1 O7 2.063(3) 16_556 ?
Sc1 O7 2.063(3) . ?
Sc3 O11 2.051(4) 16 ?
Sc3 O11 2.051(4) . ?
Sc3 O2 2.063(3) 14_456 ?
Sc3 O2 2.063(3) 5_554 ?
Sc3 O10 2.063(3) 11_556 ?
Sc3 O10 2.063(3) 8_554 ?
Sc2 O4 2.061(3) 5 ?
Sc2 O8 2.064(4) . ?
Sc2 O6 2.034(5) . ?
Sc2 O16 2.118(5) 11_556 ?
Sc2 O14 2.118(4) 11_556 ?
Sc2 O17 2.038(6) 11_556 ?
Sc4 O12 2.058(3) . ?
Sc4 O9 2.100(5) 8_554 ?
Sc4 O1 2.080(4) 5_554 ?
Sc4 O13 2.112(5) . ?
Sc4 O18 2.013(6) . ?
Sc4 O15 2.138(5) . ?
O12 C39 1.210(6) . ?
O4 Sc2 2.061(3) 9_554 ?
O4 C1 1.257(6) . ?
O3 Sc1 2.047(4) 9_554 ?
O3 C1 1.253(6) . ?
O11 C39 1.270(6) . ?
O2 Sc3 2.063(3) 9 ?
O2 C01F 1.252(7) . ?
O5 C20 1.249(7) . ?
O7 C21 1.276(7) . ?
O9 Sc4 2.100(5) 6_455 ?
O9 C32 1.238(7) . ?
O10 Sc3 2.063(3) 6_455 ?
O10 C32 1.196(7) . ?
O8 C21 1.275(7) . ?
O1 Sc4 2.080(4) 9 ?
O1 C01F 1.255(7) . ?
N2 C25 1.492(6) . ?
N2 C28 1.421(6) . ?
N2 C35 1.405(6) . ?
O6 C20 1.224(7) . ?
O13 C43 1.185(7) . ?
C31 C33 1.390(7) . ?
C31 C30 1.412(7) . ?
C31 C32 1.500(8) . ?
C39 C38 1.544(7) . ?
C2 C1 1.504(7) . ?
C2 C3 1.342(6) . ?
C2 C7 1.357(6) . ?
N1 C8 1.499(6) . ?
N1 C14 1.436(6) . ?
N1 C5 1.366(5) . ?
O16 Sc2 2.118(5) 12_556 ?
O16 C44 1.220(7) . ?
C17 C20 1.499(7) . ?
C17 C16 1.457(8) . ?
C17 C18 1.387(7) . ?
C38 C40 1.360(6) . ?
C38 C37 1.316(6) . ?
C11 C12 1.426(7) . ?
C11 C01F 1.429(7) . ?
C11 C10 1.384(6) . ?
C25 C24 1.307(7) . ?
C25 C26 1.472(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.344(6) . ?
C8 C13 1.335(7) . ?
C8 C9 1.407(7) . ?
C28 C34 1.309(7) . ?
C28 C29 1.430(7) . ?
C13 H13 0.9500 . ?
C22 C23 1.435(7) . ?
C22 C21 1.425(7) . ?
C22 C27 1.399(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.353(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(6) . ?
O14 Sc2 2.118(4) 12_556 ?
O14 C43 1.222(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.417(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.328(6) . ?
C14 C19 1.303(7) . ?
C14 C15 1.442(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.352(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(7) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.340(6) . ?
C41 H41 0.9500 . ?
C41 C35 1.380(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(6) . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.373(6) . ?
C34 H34 0.9500 . ?
O17 Sc2 2.038(6) 12_556 ?
O17 C46 1.281(9) . ?
O18 C46 1.244(10) . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.370(6) . ?
C27 H27 0.9500 . ?
C35 C36 1.389(6) . ?
C29 H29 0.9500 . ?
C9 H9 0.9500 . ?
O15 C44 1.149(6) . ?
C36 H36 0.9500 . ?
C43 C48 1.677(19) . ?
C43 C47 1.476(14) . ?
C44 C45 1.679(16) . ?
C44 C42 1.660(19) . ?
C46 C49 1.577(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C47 H48D 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sc1 O3 180.0 5 14_456 ?
O3 Sc1 O5 92.29(15) 14_456 16_556 ?
O3 Sc1 O5 87.71(15) 5 16_556 ?
O3 Sc1 O5 87.71(15) 14_456 . ?
O3 Sc1 O5 92.29(15) 5 . ?
O3 Sc1 O7 88.16(14) 14_456 . ?
O3 Sc1 O7 91.84(14) 5 . ?
O3 Sc1 O7 91.84(14) 14_456 16_556 ?
O3 Sc1 O7 88.15(14) 5 16_556 ?
O5 Sc1 O5 180.0 . 16_556 ?
O5 Sc1 O7 86.67(14) . 16_556 ?
O5 Sc1 O7 86.68(14) 16_556 . ?
O5 Sc1 O7 93.32(14) . . ?
O5 Sc1 O7 93.33(14) 16_556 16_556 ?
O7 Sc1 O7 180.0 . 16_556 ?
O11 Sc3 O11 180.0 16 . ?
O11 Sc3 O2 89.69(14) . 14_456 ?
O11 Sc3 O2 89.69(14) 16 5_554 ?
O11 Sc3 O2 90.31(14) 16 14_456 ?
O11 Sc3 O2 90.31(15) . 5_554 ?
O11 Sc3 O10 93.31(15) 16 11_556 ?
O11 Sc3 O10 86.69(15) 16 8_554 ?
O11 Sc3 O10 93.31(15) . 8_554 ?
O11 Sc3 O10 86.69(15) . 11_556 ?
O2 Sc3 O2 180.0 5_554 14_456 ?
O2 Sc3 O10 85.82(14) 14_456 8_554 ?
O2 Sc3 O10 94.17(14) 5_554 8_554 ?
O2 Sc3 O10 94.18(14) 14_456 11_556 ?
O2 Sc3 O10 85.83(14) 5_554 11_556 ?
O10 Sc3 O10 180.00(15) 11_556 8_554 ?
O4 Sc2 O8 94.53(15) 5 . ?
O4 Sc2 O16 85.76(17) 5 11_556 ?
O4 Sc2 O14 178.18(17) 5 11_556 ?
O8 Sc2 O16 176.85(19) . 11_556 ?
O8 Sc2 O14 83.66(18) . 11_556 ?
O6 Sc2 O4 90.78(16) . 5 ?
O6 Sc2 O8 92.82(17) . . ?
O6 Sc2 O16 84.04(18) . 11_556 ?
O6 Sc2 O14 89.4(2) . 11_556 ?
O6 Sc2 O17 177.93(18) . 11_556 ?
O16 Sc2 O14 96.1(2) 11_556 11_556 ?
O17 Sc2 O4 89.30(17) 11_556 5 ?
O17 Sc2 O8 85.11(18) 11_556 . ?
O17 Sc2 O16 98.03(19) 11_556 11_556 ?
O17 Sc2 O14 90.5(2) 11_556 11_556 ?
O12 Sc4 O9 90.01(15) . 8_554 ?
O12 Sc4 O1 93.55(15) . 5_554 ?
O12 Sc4 O13 84.16(17) . . ?
O12 Sc4 O15 178.0(2) . . ?
O9 Sc4 O13 84.83(17) 8_554 . ?
O9 Sc4 O15 88.01(19) 8_554 . ?
O1 Sc4 O9 92.50(17) 5_554 8_554 ?
O1 Sc4 O13 176.47(16) 5_554 . ?
O1 Sc4 O15 86.66(18) 5_554 . ?
O13 Sc4 O15 95.5(2) . . ?
O18 Sc4 O12 88.06(19) . . ?
O18 Sc4 O9 177.38(17) . 8_554 ?
O18 Sc4 O1 85.85(18) . 5_554 ?
O18 Sc4 O13 96.73(19) . . ?
O18 Sc4 O15 93.9(2) . . ?
C39 O12 Sc4 141.6(4) . . ?
C1 O4 Sc2 140.6(4) . 9_554 ?
C1 O3 Sc1 147.3(3) . 9_554 ?
C39 O11 Sc3 145.9(3) . . ?
C01F O2 Sc3 156.4(4) . 9 ?
C20 O5 Sc1 134.5(4) . . ?
C21 O7 Sc1 155.9(4) . . ?
C32 O9 Sc4 163.1(4) . 6_455 ?
C32 O10 Sc3 135.5(4) . 6_455 ?
C21 O8 Sc2 139.9(4) . . ?
C01F O1 Sc4 140.1(4) . 9 ?
C28 N2 C25 116.9(4) . . ?
C35 N2 C25 120.8(4) . . ?
C35 N2 C28 122.0(4) . . ?
C20 O6 Sc2 165.3(4) . . ?
C43 O13 Sc4 149.8(4) . . ?
C33 C31 C30 119.8(5) . . ?
C33 C31 C32 123.0(6) . . ?
C30 C31 C32 117.0(5) . . ?
O12 C39 O11 125.4(5) . . ?
O12 C39 C38 119.4(6) . . ?
O11 C39 C38 115.2(5) . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 C7 119.9(4) . . ?
C7 C2 C1 119.0(5) . . ?
C14 N1 C8 115.9(4) . . ?
C5 N1 C8 121.2(4) . . ?
C5 N1 C14 122.0(4) . . ?
O4 C1 C2 118.9(5) . . ?
O3 C1 O4 124.9(5) . . ?
O3 C1 C2 116.1(5) . . ?
C44 O16 Sc2 149.1(5) . 12_556 ?
C16 C17 C20 118.8(6) . . ?
C18 C17 C20 122.4(6) . . ?
C18 C17 C16 118.7(5) . . ?
C40 C38 C39 117.3(5) . . ?
C37 C38 C39 122.8(5) . . ?
C37 C38 C40 119.9(4) . . ?
C12 C11 C01F 120.1(5) . . ?
C10 C11 C12 117.9(4) . . ?
C10 C11 C01F 121.2(5) . . ?
C24 C25 N2 118.9(6) . . ?
C24 C25 C26 123.8(5) . . ?
C26 C25 N2 117.4(5) . . ?
C31 C33 H33 120.9 . . ?
C31 C33 C34 118.3(5) . . ?
C34 C33 H33 120.9 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C13 C8 N1 120.2(5) . . ?
C13 C8 C9 122.5(5) . . ?
C9 C8 N1 117.3(5) . . ?
N2 C28 C29 117.8(5) . . ?
C34 C28 N2 122.1(5) . . ?
C34 C28 C29 120.1(5) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 C12 119.4(5) . . ?
C8 C13 H13 120.3 . . ?
C21 C22 C23 119.6(5) . . ?
C27 C22 C23 120.0(4) . . ?
C27 C22 C21 120.1(6) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 H30 120.2 . . ?
C38 C40 H40 119.9 . . ?
C38 C40 C41 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
O5 C20 C17 119.1(7) . . ?
O6 C20 O5 124.6(6) . . ?
O6 C20 C17 116.4(6) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C43 O14 Sc2 147.2(5) . 12_556 ?
C2 C7 H7 119.0 . . ?
C2 C7 C6 122.1(4) . . ?
C6 C7 H7 119.0 . . ?
C38 C37 H37 118.9 . . ?
C38 C37 C36 122.3(5) . . ?
C36 C37 H37 118.9 . . ?
N1 C14 C15 117.0(5) . . ?
C19 C14 N1 121.1(5) . . ?
C19 C14 C15 121.6(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 121.8(5) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C25 C26 H26 122.0 . . ?
C27 C26 C25 116.1(5) . . ?
C27 C26 H26 122.0 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C35 118.9(5) . . ?
C35 C41 H41 120.6 . . ?
C7 C6 H6 122.0 . . ?
C5 C6 C7 115.9(5) . . ?
C5 C6 H6 122.0 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.3(5) . . ?
C24 C23 H23 120.8 . . ?
O2 C01F O1 123.4(5) . . ?
O2 C01F C11 118.4(6) . . ?
O1 C01F C11 117.9(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C33 C34 H34 118.8 . . ?
C28 C34 C33 122.3(5) . . ?
C28 C34 H34 118.8 . . ?
N1 C5 C6 119.0(5) . . ?
N1 C5 C4 120.4(4) . . ?
C4 C5 C6 120.3(4) . . ?
C46 O17 Sc2 147.2(6) . 12_556 ?
C46 O18 Sc4 148.1(6) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(5) . . ?
C16 C15 H15 120.8 . . ?
O7 C21 C22 117.8(7) . . ?
O8 C21 O7 123.2(5) . . ?
O8 C21 C22 118.9(6) . . ?
O9 C32 C31 112.6(6) . . ?
O10 C32 O9 125.3(6) . . ?
O10 C32 C31 122.0(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.6(5) . . ?
C26 C27 H27 119.2 . . ?
C41 C35 N2 121.0(5) . . ?
C41 C35 C36 118.2(4) . . ?
C36 C35 N2 120.8(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(6) . . ?
C30 C29 H29 120.2 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.1(5) . . ?
C10 C9 H9 121.0 . . ?
C44 O15 Sc4 149.2(5) . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
O13 C43 O14 121.4(6) . . ?
O13 C43 C48 125.6(8) . . ?
O13 C43 C47 117.3(8) . . ?
O14 C43 C48 99.5(8) . . ?
O14 C43 C47 120.6(8) . . ?
C47 C43 C48 48.4(8) . . ?
O16 C44 C45 119.4(10) . . ?
O16 C44 C42 116.8(9) . . ?
O15 C44 O16 121.2(7) . . ?
O15 C44 C45 102.7(11) . . ?
O15 C44 C42 121.8(10) . . ?
C42 C44 C45 39.6(9) . . ?
O17 C46 C49 104.9(10) . . ?
O18 C46 O17 124.1(9) . . ?
O18 C46 C49 103.2(10) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C47 H48D 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H48D C47 H47A 109.5 . . ?
H48D C47 H47B 109.5 . . ?
H47A C47 H47B 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
Sc1 O3 C1 O4 -56.0(10) 9_554 . . . ?
Sc1 O3 C1 C2 124.6(6) 9_554 . . . ?
Sc1 O5 C20 O6 -26.8(9) . . . . ?
Sc1 O5 C20 C17 155.3(4) . . . . ?
Sc1 O7 C21 O8 -35.6(13) . . . . ?
Sc1 O7 C21 C22 140.9(7) . . . . ?
Sc3 O11 C39 O12 58.9(10) . . . . ?
Sc3 O11 C39 C38 -119.8(5) . . . . ?
Sc3 O2 C01F O1 31.1(14) 9 . . . ?
Sc3 O2 C01F C11 -142.1(7) 9 . . . ?
Sc3 O10 C32 O9 23.3(9) 6_455 . . . ?
Sc3 O10 C32 C31 -154.0(4) 6_455 . . . ?
Sc2 O4 C1 O3 42.6(9) 9_554 . . . ?
Sc2 O4 C1 C2 -138.0(4) 9_554 . . . ?
Sc2 O8 C21 O7 -13.2(10) . . . . ?
Sc2 O8 C21 C22 170.4(4) . . . . ?
Sc2 O6 C20 O5 -4(2) . . . . ?
Sc2 O6 C20 C17 173.9(14) . . . . ?
Sc2 O16 C44 O15 -26.2(18) 12_556 . . . ?
Sc2 O16 C44 C45 103.4(13) 12_556 . . . ?
Sc2 O16 C44 C42 148.4(11) 12_556 . . . ?
Sc2 O14 C43 O13 -16.8(16) 12_556 . . . ?
Sc2 O14 C43 C48 -159.4(11) 12_556 . . . ?
Sc2 O14 C43 C47 153.7(11) 12_556 . . . ?
Sc2 O17 C46 O18 -21.7(19) 12_556 . . . ?
Sc2 O17 C46 C49 -139.5(9) 12_556 . . . ?
Sc4 O12 C39 O11 -40.9(10) . . . . ?
Sc4 O12 C39 C38 137.8(5) . . . . ?
Sc4 O9 C32 O10 11.5(19) 6_455 . . . ?
Sc4 O9 C32 C31 -171.0(12) 6_455 . . . ?
Sc4 O1 C01F O2 19.0(11) 9 . . . ?
Sc4 O1 C01F C11 -167.9(4) 9 . . . ?
Sc4 O13 C43 O14 -23.0(16) . . . . ?
Sc4 O13 C43 C48 109.5(12) . . . . ?
Sc4 O13 C43 C47 166.2(10) . . . . ?
Sc4 O18 C46 O17 16(2) . . . . ?
Sc4 O18 C46 C49 134.5(10) . . . . ?
Sc4 O15 C44 O16 -11.0(19) . . . . ?
Sc4 O15 C44 C45 -147.5(13) . . . . ?
Sc4 O15 C44 C42 174.6(12) . . . . ?
O12 C39 C38 C40 3.4(8) . . . . ?
O12 C39 C38 C37 -178.2(5) . . . . ?
O11 C39 C38 C40 -177.7(5) . . . . ?
O11 C39 C38 C37 0.7(8) . . . . ?
N2 C25 C24 C23 -178.4(5) . . . . ?
N2 C25 C26 C27 -179.4(5) . . . . ?
N2 C28 C34 C33 176.9(4) . . . . ?
N2 C28 C29 C30 -177.0(5) . . . . ?
N2 C35 C36 C37 -176.9(5) . . . . ?
C31 C33 C34 C28 3.5(8) . . . . ?
C31 C30 C29 C28 -3.4(8) . . . . ?
C39 C38 C40 C41 175.7(5) . . . . ?
C39 C38 C37 C36 -179.5(5) . . . . ?
C2 C3 C4 C5 3.9(8) . . . . ?
C2 C7 C6 C5 -12.6(8) . . . . ?
N1 C8 C13 C12 177.9(5) . . . . ?
N1 C8 C9 C10 177.1(5) . . . . ?
N1 C14 C19 C18 -179.2(5) . . . . ?
N1 C14 C15 C16 177.4(5) . . . . ?
C1 C2 C3 C4 -178.7(5) . . . . ?
C1 C2 C7 C6 -176.5(5) . . . . ?
C17 C16 C15 C14 0.9(8) . . . . ?
C17 C18 C19 C14 3.0(8) . . . . ?
C38 C40 C41 C35 6.7(8) . . . . ?
C38 C37 C36 C35 1.0(8) . . . . ?
C11 C12 C13 C8 7.2(9) . . . . ?
C11 C10 C9 C8 2.8(9) . . . . ?
C25 N2 C28 C34 125.7(6) . . . . ?
C25 N2 C28 C29 -55.4(7) . . . . ?
C25 N2 C35 C41 155.2(6) . . . . ?
C25 N2 C35 C36 -25.0(8) . . . . ?
C25 C24 C23 C22 -3.2(8) . . . . ?
C25 C26 C27 C22 -1.0(8) . . . . ?
C33 C31 C30 C29 5.0(8) . . . . ?
C33 C31 C32 O9 -12.2(7) . . . . ?
C33 C31 C32 O10 165.4(5) . . . . ?
C12 C11 C01F O2 1.2(8) . . . . ?
C12 C11 C01F O1 -172.3(5) . . . . ?
C12 C11 C10 C9 2.2(8) . . . . ?
C8 N1 C14 C19 -128.4(6) . . . . ?
C8 N1 C14 C15 57.8(7) . . . . ?
C8 N1 C5 C6 -154.1(5) . . . . ?
C8 N1 C5 C4 19.8(8) . . . . ?
C28 N2 C25 C24 -43.7(8) . . . . ?
C28 N2 C25 C26 137.4(5) . . . . ?
C28 N2 C35 C41 -31.8(8) . . . . ?
C28 N2 C35 C36 148.0(5) . . . . ?
C13 C8 C9 C10 -3.1(9) . . . . ?
C30 C31 C33 C34 -5.0(7) . . . . ?
C30 C31 C32 O9 172.0(5) . . . . ?
C30 C31 C32 O10 -10.4(7) . . . . ?
C40 C38 C37 C36 -1.1(8) . . . . ?
C40 C41 C35 N2 173.2(5) . . . . ?
C40 C41 C35 C36 -6.7(8) . . . . ?
C24 C25 C26 C27 1.8(9) . . . . ?
C20 C17 C16 C15 -178.6(5) . . . . ?
C20 C17 C18 C19 176.5(5) . . . . ?
C3 C2 C1 O4 176.6(5) . . . . ?
C3 C2 C1 O3 -3.9(7) . . . . ?
C3 C2 C7 C6 10.0(8) . . . . ?
C3 C4 C5 N1 179.0(5) . . . . ?
C3 C4 C5 C6 -7.1(8) . . . . ?
C7 C2 C1 O4 3.2(8) . . . . ?
C7 C2 C1 O3 -177.4(5) . . . . ?
C7 C2 C3 C4 -5.2(8) . . . . ?
C7 C6 C5 N1 -175.1(5) . . . . ?
C7 C6 C5 C4 11.0(8) . . . . ?
C37 C38 C40 C41 -2.8(8) . . . . ?
C14 N1 C8 C13 40.5(8) . . . . ?
C14 N1 C8 C9 -139.8(5) . . . . ?
C14 N1 C5 C6 37.2(8) . . . . ?
C14 N1 C5 C4 -148.9(5) . . . . ?
C16 C17 C20 O5 8.2(7) . . . . ?
C16 C17 C20 O6 -169.9(5) . . . . ?
C16 C17 C18 C19 1.4(7) . . . . ?
C18 C17 C20 O5 -166.9(5) . . . . ?
C18 C17 C20 O6 15.0(8) . . . . ?
C18 C17 C16 C15 -3.3(8) . . . . ?
C19 C14 C15 C16 3.6(8) . . . . ?
C26 C25 C24 C23 0.4(9) . . . . ?
C41 C35 C36 C37 3.0(8) . . . . ?
C23 C22 C21 O7 -3.4(8) . . . . ?
C23 C22 C21 O8 173.2(5) . . . . ?
C23 C22 C27 C26 -1.7(8) . . . . ?
C01F C11 C12 C13 -177.2(5) . . . . ?
C01F C11 C10 C9 171.9(6) . . . . ?
C34 C28 C29 C30 1.9(8) . . . . ?
C5 N1 C8 C13 -128.9(6) . . . . ?
C5 N1 C8 C9 50.8(8) . . . . ?
C5 N1 C14 C19 40.9(8) . . . . ?
C5 N1 C14 C15 -132.9(5) . . . . ?
C15 C14 C19 C18 -5.7(8) . . . . ?
C21 C22 C23 C24 176.7(5) . . . . ?
C21 C22 C27 C26 -174.5(5) . . . . ?
C32 C31 C33 C34 179.3(5) . . . . ?
C32 C31 C30 C29 -179.0(5) . . . . ?
C10 C11 C12 C13 -7.4(8) . . . . ?
C10 C11 C01F O2 -168.3(5) . . . . ?
C10 C11 C01F O1 18.2(9) . . . . ?
C27 C22 C23 C24 3.9(8) . . . . ?
C27 C22 C21 O7 169.4(5) . . . . ?
C27 C22 C21 O8 -14.0(8) . . . . ?
C35 N2 C25 C24 129.6(6) . . . . ?
C35 N2 C25 C26 -49.3(7) . . . . ?
C35 N2 C28 C34 -47.6(8) . . . . ?
C35 N2 C28 C29 131.3(5) . . . . ?
C29 C28 C34 C33 -1.9(8) . . . . ?
C9 C8 C13 C12 -1.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9945(7)
2 0.0055(7)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 -0.017 -0.003 23714 600 ' '
2 0.410 0.002 0.254 8 0 ' '
3 0.590 -0.002 0.746 8 0 ' '
4 0.741 0.076 0.413 8 0 ' '
5 0.331 0.074 0.920 8 0 ' '
6 0.926 0.257 0.920 8 0 ' '
7 0.336 0.259 0.413 8 0 ' '
8 0.257 0.331 0.080 8 0 ' '
9 0.076 0.336 0.587 8 0 ' '
10 -0.002 0.407 0.254 8 0 ' '
11 0.407 0.410 0.746 8 0 ' '
12 0.593 0.590 0.254 8 0 ' '
13 0.002 0.593 0.746 8 0 ' '
14 0.924 0.664 0.413 8 0 ' '
15 0.743 0.669 0.920 8 0 ' '
16 0.074 0.743 0.080 8 0 ' '
17 0.664 0.741 0.587 8 0 ' '
18 0.259 0.924 0.587 8 0 ' '
19 0.669 0.926 0.080 8 0 ' '
_platon_squeeze_details          
;
;

