# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 2142041'
loop_
_audit_author_name
_audit_author_address
'Qian Wang'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2022-01-14 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H42 Cl12 Cu8 N8 O25 Sc4'
_chemical_formula_weight         2244.46

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'

_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.6298(12)
_cell_length_b                   20.2011(12)
_cell_length_c                   20.3398(11)
_cell_angle_alpha                82.881(2)
_cell_angle_beta                 78.746(2)
_cell_angle_gamma                87.263(2)
_cell_volume                     7847.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      60.59

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2212
_exptl_absorpt_coefficient_mu    4.740
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_T_max  0.7975
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62440
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         61.41
_reflns_number_total             23269
_reflns_number_gt                17141
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23269
_refine_ls_number_parameters     951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2312
_refine_ls_wR_factor_gt          0.2168
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.97093(4) 1.21415(4) -0.25527(4) 0.0388(2) Uani 1 1 d . . .
Cu02 Cu 0.86191(4) 1.13366(3) -0.14915(4) 0.0374(2) Uani 1 1 d . . .
Cu03 Cu 0.34426(4) 0.84147(3) 0.30497(4) 0.0382(2) Uani 1 1 d . . .
Cu04 Cu 0.45810(4) 0.75775(4) 0.36703(4) 0.0405(2) Uani 1 1 d . . .
Cu05 Cu 0.34419(4) 0.68827(4) 0.31611(4) 0.0411(2) Uani 1 1 d . . .
Cu06 Cu 0.45737(4) 0.76703(4) 0.21333(4) 0.0415(2) Uani 1 1 d . . .
Cu07 Cu 0.86163(4) 0.28855(4) -0.15802(4) 0.0421(2) Uani 1 1 d . . .
Cu08 Cu 1.02205(4) 0.79547(4) 0.10352(4) 0.0459(2) Uani 1 1 d . . .
Sc09 Sc 0.74340(5) 0.72099(4) -0.17976(4) 0.0305(2) Uani 1 1 d . . .
Sc0A Sc 0.25177(5) 1.26581(5) 0.33377(4) 0.0322(2) Uani 1 1 d . . .
Sc0B Sc 0.09252(5) 1.22900(5) 0.29257(5) 0.0350(2) Uani 1 1 d . . .
Sc0C Sc 0.57481(5) 0.73953(5) 0.77088(5) 0.0413(3) Uani 1 1 d . . .
Cl Cl 0.24904(8) 0.76735(8) 0.33009(12) 0.0771(6) Uani 1 1 d . . .
Cl1 Cl 0.40001(10) 0.65394(8) 0.41178(9) 0.0705(5) Uani 1 1 d . . .
Cl0D Cl 0.92794(8) 1.10829(7) -0.25968(7) 0.0511(4) Uani 1 1 d . . .
Cl2 Cl 0.40930(9) 0.66316(8) 0.20827(9) 0.0664(5) Uani 1 1 d . . .
Cl0E Cl 0.55500(8) 0.75940(10) 0.27377(7) 0.0637(5) Uani 1 1 d . . .
Cl3 Cl 0.76708(9) 1.21296(8) -0.13354(13) 0.0900(7) Uani 1 1 d . . .
Cl0F Cl 0.92508(8) 1.32466(7) -0.27022(8) 0.0570(4) Uani 1 1 d . . .
Cl4 Cl 0.91518(14) 0.30318(10) -0.06577(12) 0.0976(7) Uani 1 1 d . . .
Cl0G Cl 0.41222(8) 0.87700(7) 0.19398(8) 0.0581(4) Uani 1 1 d . . .
Cl0H Cl 1.07242(8) 1.20984(10) -0.19952(8) 0.0668(5) Uani 1 1 d . . .
Cl0I Cl 0.39867(9) 0.85781(8) 0.40044(8) 0.0646(4) Uani 1 1 d . . .
Cl00 Cl 0.92445(10) 1.09646(8) -0.06020(9) 0.0706(5) Uani 1 1 d . . .
O00P O 0.81623(18) 0.72779(16) -0.26875(15) 0.0355(8) Uani 1 1 d . . .
O00Q O 0.67747(18) 0.73049(17) -0.24575(16) 0.0361(8) Uani 1 1 d . . .
O00R O 0.82505(19) 0.71868(17) -0.12131(16) 0.0404(9) Uani 1 1 d . . .
O00S O 0.90989(19) 0.77717(17) -0.19091(17) 0.0395(8) Uani 1 1 d . . .
O00T O 0.91763(17) 1.20950(16) -0.16617(16) 0.0331(8) Uani 1 1 d . . .
O00U O 0.14203(18) 1.13401(17) 0.30938(17) 0.0381(8) Uani 1 1 d . . .
O00V O 0.6649(2) 0.71705(17) -0.09067(16) 0.0409(9) Uani 1 1 d . . .
O00W O 0.40040(17) 0.76381(16) 0.30167(16) 0.0349(8) Uani 1 1 d . . .
O00X O 0.7445(2) 0.82434(17) -0.17167(17) 0.0413(9) Uani 1 1 d . . .
O00Y O 1.1746(2) 1.25834(19) -0.57421(17) 0.0443(9) Uani 1 1 d . . .
O00Z O 0.7474(2) 0.61682(16) -0.16436(18) 0.0432(9) Uani 1 1 d . . .
O010 O 0.67198(19) 0.74737(19) 0.60326(18) 0.0451(9) Uani 1 1 d . . .
O011 O 1.07696(19) 1.23031(19) -0.60146(17) 0.0445(9) Uani 1 1 d . . .
O012 O 0.2382(2) 1.16030(17) 0.34289(17) 0.0418(9) Uani 1 1 d . . .
O013 O 0.56164(19) 0.7335(2) -0.12250(17) 0.0479(10) Uani 1 1 d . . .
O014 O 0.5670(2) 0.7481(2) 0.66886(18) 0.0571(11) Uani 1 1 d . . .
O015 O 0.2429(2) 0.36671(18) 0.33918(18) 0.0514(10) Uani 1 1 d . . .
O017 O 0.6414(2) 0.87373(19) -0.1390(2) 0.0582(11) Uani 1 1 d . . .
O019 O 0.5607(2) 0.6350(2) 0.7779(2) 0.0627(12) Uani 1 1 d . . .
H01A H 0.5989 0.6138 0.7852 0.094 Uiso 1 1 d R . .
H01B H 0.5557 0.6245 0.7387 0.094 Uiso 1 1 d R . .
O01B O 0.5749(2) 0.8447(2) 0.7681(2) 0.0635(11) Uani 1 1 d . . .
H01C H 0.5720 0.8558 0.8089 0.095 Uiso 1 1 d R . .
H01D H 0.5368 0.8620 0.7557 0.095 Uiso 1 1 d R . .
O01D O 0.4628(2) 0.7492(3) 0.7865(2) 0.0715(14) Uani 1 1 d . . .
H01E H 0.4337 0.7699 0.8192 0.107 Uiso 1 1 d R . .
H01F H 0.4333 0.7336 0.7624 0.107 Uiso 1 1 d R . .
O01G O 0.6460(2) 0.5682(2) -0.1538(3) 0.0701(13) Uani 1 1 d . . .
O01H O 0.1416(3) 0.4146(2) 0.3208(3) 0.0725(13) Uani 1 1 d . . .
O01I O 0.0488(3) 1.3274(2) 0.2890(2) 0.0742(14) Uani 1 1 d . . .
H01G H 0.0479 1.3462 0.3284 0.111 Uiso 1 1 d R . .
H01H H 0.0022 1.3287 0.2869 0.111 Uiso 1 1 d R . .
O01L O -0.0072(2) 1.1859(3) 0.3125(2) 0.0720(14) Uani 1 1 d . . .
H01I H -0.0376 1.1782 0.3532 0.108 Uiso 1 1 d R . .
H01J H -0.0304 1.1713 0.2820 0.108 Uiso 1 1 d R . .
N016 N 0.8086(2) 1.0510(2) -0.1397(2) 0.0381(10) Uani 1 1 d . . .
N018 N 0.5106(2) 0.7529(2) 0.4412(2) 0.0432(11) Uani 1 1 d . . .
N01A N 0.2938(2) 0.9269(2) 0.3091(2) 0.0389(10) Uani 1 1 d . . .
N01C N 0.8098(3) 0.3738(2) -0.1525(2) 0.0450(11) Uani 1 1 d . . .
N01E N 0.2926(2) 0.6056(2) 0.3261(2) 0.0434(11) Uani 1 1 d . . .
N01F N 0.9670(3) 0.7937(3) 0.0324(2) 0.0502(12) Uani 1 1 d . . .
N01J N 1.0188(2) 1.2210(2) -0.3504(2) 0.0433(11) Uani 1 1 d . . .
N01N N 0.5076(3) 0.7652(2) 0.1210(2) 0.0496(12) Uani 1 1 d . . .
C01K C 0.8788(3) 0.7529(3) -0.1335(3) 0.0362(12) Uani 1 1 d . . .
C01M C 0.2318(3) 1.0527(2) 0.3185(2) 0.0352(12) Uani 1 1 d . . .
C01O C 0.6068(3) 0.7482(3) 0.6129(3) 0.0469(14) Uani 1 1 d . . .
C01P C 0.5737(3) 0.7505(3) 0.5518(2) 0.0385(12) Uani 1 1 d . . .
C01Q C 0.6012(3) 0.7304(3) -0.0804(3) 0.0401(13) Uani 1 1 d . . .
C01R C 0.2009(3) 1.1211(2) 0.3239(2) 0.0350(12) Uani 1 1 d . . .
C01S C 1.0798(3) 1.2346(3) -0.4868(3) 0.0414(13) Uani 1 1 d . . .
C01T C 0.7058(3) 0.8717(3) -0.1516(3) 0.0414(13) Uani 1 1 d . . .
C01U C 1.1135(3) 1.2414(3) -0.5597(3) 0.0391(12) Uani 1 1 d . . .
C01V C 0.1930(3) 0.9981(2) 0.3139(3) 0.0375(12) Uani 1 1 d . . .
H01V H 0.1446 1.0032 0.3140 0.045 Uiso 1 1 calc R . .
C01W C 0.9086(3) 0.7685(3) -0.0743(3) 0.0426(13) Uani 1 1 d . . .
C01X C 0.8137(3) 0.9341(2) -0.1476(3) 0.0393(12) Uani 1 1 d . . .
H01X H 0.8405 0.8938 -0.1513 0.047 Uiso 1 1 calc R . .
C01Y C 0.7429(3) 0.9350(2) -0.1447(3) 0.0365(12) Uani 1 1 d . . .
C01Z C 0.7450(3) 0.4995(3) -0.1555(3) 0.0407(13) Uani 1 1 d . . .
C020 C 0.2262(3) 0.9363(3) 0.3093(3) 0.0432(13) Uani 1 1 d . . .
H020 H 0.1996 0.8992 0.3062 0.052 Uiso 1 1 calc R . .
C021 C 0.5679(3) 0.7446(3) -0.0108(3) 0.0419(13) Uani 1 1 d . . .
C022 C 0.8787(3) 0.7437(3) -0.0087(3) 0.0554(16) Uani 1 1 d . . .
H022 H 0.8376 0.7185 0.0002 0.066 Uiso 1 1 calc R . .
C023 C 0.2267(3) 0.6022(3) 0.3237(3) 0.0431(13) Uani 1 1 d . . .
H023 H 0.1998 0.6425 0.3206 0.052 Uiso 1 1 calc R . .
C024 C 0.8443(3) 0.9932(3) -0.1452(3) 0.0413(13) Uani 1 1 d . . .
H024 H 0.8931 0.9931 -0.1475 0.050 Uiso 1 1 calc R . .
C025 C 0.7098(4) 0.5677(3) -0.1590(3) 0.0483(15) Uani 1 1 d . . .
C026 C 0.5016(3) 0.7470(3) 0.5599(3) 0.0516(15) Uani 1 1 d . . .
H026 H 0.4730 0.7448 0.6035 0.062 Uiso 1 1 calc R . .
C027 C 0.3016(3) 1.0425(3) 0.3158(3) 0.0440(14) Uani 1 1 d . . .
H027 H 0.3293 1.0791 0.3181 0.053 Uiso 1 1 calc R . .
C028 C 0.1945(3) 0.5420(3) 0.3256(3) 0.0422(13) Uani 1 1 d . . .
H028 H 0.1465 0.5410 0.3241 0.051 Uiso 1 1 calc R . .
C029 C 0.5776(3) 0.7554(3) 0.4342(3) 0.0545(16) Uani 1 1 d . . .
H029 H 0.6046 0.7589 0.3898 0.065 Uiso 1 1 calc R . .
C02A C 0.2336(3) 0.4839(3) 0.3295(3) 0.0456(14) Uani 1 1 d . . .
C02B C 0.7403(3) 1.0510(2) -0.1361(3) 0.0422(13) Uani 1 1 d . . .
H02B H 0.7148 1.0919 -0.1321 0.051 Uiso 1 1 calc R . .
C02C C 0.6119(3) 0.7534(4) 0.4878(3) 0.0585(17) Uani 1 1 d . . .
H02C H 0.6612 0.7541 0.4802 0.070 Uiso 1 1 calc R . .
C02D C 0.6069(3) 0.7357(3) 0.0408(3) 0.0546(16) Uani 1 1 d . . .
H02D H 0.6547 0.7227 0.0313 0.066 Uiso 1 1 calc R . .
C02E C 0.2017(3) 0.4163(3) 0.3298(3) 0.0465(14) Uani 1 1 d . . .
C02F C 0.3326(3) 0.9804(3) 0.3098(3) 0.0453(14) Uani 1 1 d . . .
H02F H 0.3815 0.9751 0.3062 0.054 Uiso 1 1 calc R . .
C02G C 1.1183(3) 1.2410(3) -0.4385(3) 0.0512(15) Uani 1 1 d . . .
H02G H 1.1666 1.2495 -0.4511 0.061 Uiso 1 1 calc R . .
C02H C 0.7051(3) 0.9947(3) -0.1381(3) 0.0431(13) Uani 1 1 d . . .
H02H H 0.6562 0.9963 -0.1351 0.052 Uiso 1 1 calc R . .
C02I C 0.7421(3) 0.3802(3) -0.1522(3) 0.0461(14) Uani 1 1 d . . .
H02I H 0.7162 0.3413 -0.1505 0.055 Uiso 1 1 calc R . .
C02J C 1.0855(3) 1.2347(3) -0.3705(3) 0.0531(16) Uani 1 1 d . . .
H02J H 1.1121 1.2405 -0.3374 0.064 Uiso 1 1 calc R . .
C02K C 0.7082(3) 0.4420(3) -0.1544(3) 0.0524(15) Uani 1 1 d . . .
H02K H 0.6599 0.4451 -0.1551 0.063 Uiso 1 1 calc R . .
C02L C 0.9669(4) 0.8057(3) -0.0846(3) 0.0624(19) Uani 1 1 d . . .
H02L H 0.9873 0.8243 -0.1289 0.075 Uiso 1 1 calc R . .
C02M C 0.3308(3) 0.5484(3) 0.3296(3) 0.0522(15) Uani 1 1 d . . .
H02M H 0.3790 0.5505 0.3302 0.063 Uiso 1 1 calc R . .
C02N C 0.3022(3) 0.4875(3) 0.3324(3) 0.0526(15) Uani 1 1 d . . .
H02N H 0.3300 0.4479 0.3364 0.063 Uiso 1 1 calc R . .
C02O C 1.0108(3) 1.2200(3) -0.4656(3) 0.0514(15) Uani 1 1 d . . .
H02O H 0.9830 1.2146 -0.4979 0.062 Uiso 1 1 calc R . .
C02P C 0.8461(3) 0.4295(3) -0.1550(3) 0.0519(15) Uani 1 1 d . . .
H02P H 0.8945 0.4255 -0.1553 0.062 Uiso 1 1 calc R . .
C02Q C 0.9100(3) 0.7568(4) 0.0424(3) 0.0596(18) Uani 1 1 d . . .
H02Q H 0.8906 0.7388 0.0872 0.072 Uiso 1 1 calc R . .
C02R C 0.8145(3) 0.4924(3) -0.1572(3) 0.0543(16) Uani 1 1 d . . .
H02R H 0.8415 0.5308 -0.1600 0.065 Uiso 1 1 calc R . .
C02S C 0.5007(3) 0.7659(4) 0.0053(3) 0.0613(17) Uani 1 1 d . . .
H02S H 0.4736 0.7740 -0.0289 0.074 Uiso 1 1 calc R . .
C02T C 0.5750(3) 0.7460(3) 0.1052(3) 0.0562(16) Uani 1 1 d . . .
H02T H 0.6015 0.7394 0.1399 0.067 Uiso 1 1 calc R . .
C02U C 0.4733(3) 0.7467(4) 0.5040(3) 0.0660(19) Uani 1 1 d . . .
H02U H 0.4246 0.7419 0.5099 0.079 Uiso 1 1 calc R . .
C02V C 0.9956(4) 0.8158(4) -0.0311(3) 0.070(2) Uani 1 1 d . . .
H02V H 1.0377 0.8394 -0.0392 0.084 Uiso 1 1 calc R . .
C02W C 0.9815(3) 1.2130(4) -0.3977(3) 0.0574(17) Uani 1 1 d . . .
H02W H 0.9339 1.2024 -0.3840 0.069 Uiso 1 1 calc R . .
C02X C 0.4715(3) 0.7757(4) 0.0706(3) 0.071(2) Uani 1 1 d . . .
H02X H 0.4244 0.7905 0.0805 0.086 Uiso 1 1 calc R . .


_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
Cu01 O00T 1.901(3) . ?
Cu01 N01J 1.971(4) . ?
Cu01 Cl0D 2.3543(15) . ?
Cu01 Cl0F 2.3733(16) . ?
Cu01 Cl0H 2.4704(16) . ?
Cu02 O00T 1.883(3) . ?
Cu02 N016 1.983(4) . ?
Cu02 Cl3 2.3965(19) . ?
Cu02 Cl00 2.4055(16) . ?
Cu02 Cl0D 2.4661(16) . ?
Cu03 O00W 1.874(3) . ?
Cu03 N01A 1.950(4) . ?
Cu03 Cl 2.3879(17) . ?
Cu03 Cl0G 2.4301(17) . ?
Cu03 Cl0I 2.4539(16) . ?
Cu04 O00W 1.897(3) . ?
Cu04 N018 1.977(4) . ?
Cu04 Cl0I 2.3904(18) . ?
Cu04 Cl0E 2.4083(17) . ?
Cu04 Cl1 2.4243(17) . ?
Cu05 O00W 1.886(3) . ?
Cu05 N01E 1.963(4) . ?
Cu05 Cl 2.3963(18) . ?
Cu05 Cl2 2.4128(18) . ?
Cu05 Cl1 2.4276(17) . ?
Cu06 O00W 1.918(3) . ?
Cu06 N01N 1.947(5) . ?
Cu06 Cl2 2.3631(17) . ?
Cu06 Cl0G 2.3678(17) . ?
Cu06 Cl0E 2.4601(16) . ?
Cu07 O00T 1.901(3) 1_545 ?
Cu07 N01C 1.963(4) . ?
Cu07 Cl4 2.377(2) . ?
Cu07 Cl3 2.3969(18) 1_545 ?
Cu07 Cl0F 2.4201(17) 1_545 ?
Cu08 O00T 1.893(3) 2_775 ?
Cu08 N01F 1.972(4) . ?
Cu08 Cl0H 2.4118(18) 2_775 ?
Cu08 Cl4 2.420(2) 2_765 ?
Cu08 Cl00 2.4547(17) 2_775 ?
Sc09 O00Q 2.026(3) . ?
Sc09 O00P 2.070(3) . ?
Sc09 O00Z 2.089(3) . ?
Sc09 O00X 2.116(4) . ?
Sc09 O00V 2.133(4) . ?
Sc09 O00R 2.170(3) . ?
Sc09 Sc0A 3.0939(12) 2_675 ?
Sc09 Sc0C 3.6314(13) 1_554 ?
Sc09 Sc0B 3.6757(14) 2_675 ?
Sc0A O00Q 2.036(3) 2_675 ?
Sc0A O00P 2.044(3) 2_675 ?
Sc0A O015 2.052(4) 1_565 ?
Sc0A O010 2.139(3) 2_676 ?
Sc0A O012 2.141(3) . ?
Sc0A O00Y 2.160(4) 1_456 ?
Sc0A Sc09 3.0939(12) 2_675 ?
Sc0A Sc0B 3.5251(13) . ?
Sc0A Sc0C 3.6502(14) 2_676 ?
Sc0B O00P 1.978(3) 2_675 ?
Sc0B O00S 2.097(3) 2_675 ?
Sc0B O011 2.120(3) 1_456 ?
Sc0B O01I 2.126(4) . ?
Sc0B O01L 2.126(4) . ?
Sc0B O00U 2.129(4) . ?
Sc0B Sc09 3.6757(14) 2_675 ?
Sc0C O00Q 1.981(4) 1_556 ?
Sc0C O014 2.096(4) . ?
Sc0C O01B 2.119(4) . ?
Sc0C O013 2.122(4) 1_556 ?
Sc0C O019 2.126(4) . ?
Sc0C O01D 2.163(4) . ?
Sc0C Sc09 3.6314(14) 1_556 ?
Sc0C Sc0A 3.6502(14) 2_676 ?
Cl3 Cu07 2.3969(18) 1_565 ?
Cl0F Cu07 2.4201(17) 1_565 ?
Cl4 Cu08 2.420(2) 2_765 ?
Cl0H Cu08 2.4118(18) 2_775 ?
Cl00 Cu08 2.4547(17) 2_775 ?
O00P Sc0B 1.978(3) 2_675 ?
O00P Sc0A 2.044(3) 2_675 ?
O00Q Sc0C 1.981(4) 1_554 ?
O00Q Sc0A 2.036(3) 2_675 ?
O00R C01K 1.257(6) . ?
O00S C01K 1.259(6) . ?
O00S Sc0B 2.097(3) 2_675 ?
O00T Cu08 1.893(3) 2_775 ?
O00T Cu07 1.901(3) 1_565 ?
O00U C01R 1.255(6) . ?
O00V C01Q 1.249(7) . ?
O00X C01T 1.251(7) . ?
O00Y C01U 1.233(6) . ?
O00Y Sc0A 2.160(4) 1_654 ?
O00Z C025 1.246(7) . ?
O010 C01O 1.255(7) . ?
O010 Sc0A 2.139(3) 2_676 ?
O011 C01U 1.261(6) . ?
O011 Sc0B 2.120(3) 1_654 ?
O012 C01R 1.247(6) . ?
O013 C01Q 1.257(6) . ?
O013 Sc0C 2.122(4) 1_554 ?
O014 C01O 1.249(7) . ?
O015 C02E 1.276(7) . ?
O015 Sc0A 2.052(4) 1_545 ?
O017 C01T 1.241(7) . ?
O019 H01A 0.8744 . ?
O019 H01B 0.8741 . ?
O01B H01C 0.8781 . ?
O01B H01D 0.8776 . ?
O01D H01E 0.9170 . ?
O01D H01F 0.9171 . ?
O01G C025 1.236(7) . ?
O01H C02E 1.232(7) . ?
O01I H01G 0.9261 . ?
O01I H01H 0.9232 . ?
O01L H01I 0.9218 . ?
O01L H01J 0.9208 . ?
N016 C02B 1.329(7) . ?
N016 C024 1.337(7) . ?
N018 C029 1.298(7) . ?
N018 C02U 1.336(8) . ?
N01A C020 1.332(7) . ?
N01A C02F 1.355(7) . ?
N01C C02I 1.328(7) . ?
N01C C02P 1.351(7) . ?
N01E C023 1.311(7) . ?
N01E C02M 1.350(7) . ?
N01F C02V 1.334(7) . ?
N01F C02Q 1.342(7) . ?
N01J C02J 1.326(7) . ?
N01J C02W 1.344(7) . ?
N01N C02X 1.347(7) . ?
N01N C02T 1.349(8) . ?
C01K C01W 1.510(7) . ?
C01M C027 1.366(7) . ?
C01M C01V 1.391(7) . ?
C01M C01R 1.492(7) . ?
C01O C01P 1.507(7) . ?
C01P C02C 1.365(8) . ?
C01P C026 1.396(8) . ?
C01Q C021 1.496(8) . ?
C01S C02G 1.372(7) . ?
C01S C02O 1.373(8) . ?
C01S C01U 1.493(7) . ?
C01T C01Y 1.535(7) . ?
C01V C020 1.385(8) . ?
C01V H01V 0.9500 . ?
C01W C02L 1.367(8) . ?
C01W C022 1.388(8) . ?
C01X C024 1.372(7) . ?
C01X C01Y 1.380(7) . ?
C01X H01X 0.9500 . ?
C01Y C02H 1.391(7) . ?
C01Z C02R 1.357(8) . ?
C01Z C02K 1.393(8) . ?
C01Z C025 1.512(8) . ?
C020 H020 0.9500 . ?
C021 C02S 1.358(8) . ?
C021 C02D 1.404(8) . ?
C022 C02Q 1.364(8) . ?
C022 H022 0.9500 . ?
C023 C028 1.390(7) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C026 C02U 1.361(8) . ?
C026 H026 0.9500 . ?
C027 C02F 1.376(8) . ?
C027 H027 0.9500 . ?
C028 C02A 1.374(8) . ?
C028 H028 0.9500 . ?
C029 C02C 1.385(8) . ?
C029 H029 0.9500 . ?
C02A C02N 1.366(8) . ?
C02A C02E 1.527(8) . ?
C02B C02H 1.367(7) . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02D C02T 1.373(8) . ?
C02D H02D 0.9500 . ?
C02F H02F 0.9500 . ?
C02G C02J 1.401(8) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02I C02K 1.385(8) . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02L C02V 1.359(8) . ?
C02L H02L 0.9500 . ?
C02M C02N 1.366(8) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02O C02W 1.381(8) . ?
C02O H02O 0.9500 . ?
C02P C02R 1.387(8) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02S C02X 1.374(9) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?

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
O00T Cu01 N01J 175.11(17) . . ?
O00T Cu01 Cl0D 86.52(10) . . ?
N01J Cu01 Cl0D 92.49(14) . . ?
O00T Cu01 Cl0F 85.91(11) . . ?
N01J Cu01 Cl0F 91.34(14) . . ?
Cl0D Cu01 Cl0F 133.75(6) . . ?
O00T Cu01 Cl0H 84.94(10) . . ?
N01J Cu01 Cl0H 99.84(14) . . ?
Cl0D Cu01 Cl0H 113.49(7) . . ?
Cl0F Cu01 Cl0H 111.16(7) . . ?
O00T Cu02 N016 174.32(17) . . ?
O00T Cu02 Cl3 84.38(11) . . ?
N016 Cu02 Cl3 99.21(14) . . ?
O00T Cu02 Cl00 86.27(10) . . ?
N016 Cu02 Cl00 95.51(13) . . ?
Cl3 Cu02 Cl00 121.42(9) . . ?
O00T Cu02 Cl0D 83.74(11) . . ?
N016 Cu02 Cl0D 90.59(14) . . ?
Cl3 Cu02 Cl0D 124.79(8) . . ?
Cl00 Cu02 Cl0D 111.29(7) . . ?
O00W Cu03 N01A 174.43(16) . . ?
O00W Cu03 Cl 85.34(11) . . ?
N01A Cu03 Cl 100.00(13) . . ?
O00W Cu03 Cl0G 85.42(11) . . ?
N01A Cu03 Cl0G 92.60(14) . . ?
Cl Cu03 Cl0G 126.60(7) . . ?
O00W Cu03 Cl0I 83.89(10) . . ?
N01A Cu03 Cl0I 92.27(13) . . ?
Cl Cu03 Cl0I 115.75(8) . . ?
Cl0G Cu03 Cl0I 115.31(7) . . ?
O00W Cu04 N018 174.82(17) . . ?
O00W Cu04 Cl0I 85.21(11) . . ?
N018 Cu04 Cl0I 91.32(15) . . ?
O00W Cu04 Cl0E 86.58(11) . . ?
N018 Cu04 Cl0E 98.52(14) . . ?
Cl0I Cu04 Cl0E 121.96(7) . . ?
O00W Cu04 Cl1 85.19(11) . . ?
N018 Cu04 Cl1 92.96(14) . . ?
Cl0I Cu04 Cl1 116.56(8) . . ?
Cl0E Cu04 Cl1 119.79(8) . . ?
O00W Cu05 N01E 174.83(18) . . ?
O00W Cu05 Cl 84.85(11) . . ?
N01E Cu05 Cl 99.75(15) . . ?
O00W Cu05 Cl2 84.90(11) . . ?
N01E Cu05 Cl2 90.54(15) . . ?
Cl Cu05 Cl2 124.32(8) . . ?
O00W Cu05 Cl1 85.34(11) . . ?
N01E Cu05 Cl1 94.46(14) . . ?
Cl Cu05 Cl1 118.14(8) . . ?
Cl2 Cu05 Cl1 115.29(8) . . ?
O00W Cu06 N01N 173.99(18) . . ?
O00W Cu06 Cl2 85.61(11) . . ?
N01N Cu06 Cl2 89.26(15) . . ?
O00W Cu06 Cl0G 86.25(11) . . ?
N01N Cu06 Cl0G 94.72(15) . . ?
Cl2 Cu06 Cl0G 130.47(7) . . ?
O00W Cu06 Cl0E 84.68(10) . . ?
N01N Cu06 Cl0E 100.32(15) . . ?
Cl2 Cu06 Cl0E 114.16(7) . . ?
Cl0G Cu06 Cl0E 113.56(7) . . ?
O00T Cu07 N01C 175.90(17) 1_545 . ?
O00T Cu07 Cl4 86.21(10) 1_545 . ?
N01C Cu07 Cl4 92.75(14) . . ?
O00T Cu07 Cl3 83.99(10) 1_545 1_545 ?
N01C Cu07 Cl3 100.02(15) . 1_545 ?
Cl4 Cu07 Cl3 115.86(10) . 1_545 ?
O00T Cu07 Cl0F 84.60(10) 1_545 1_545 ?
N01C Cu07 Cl0F 92.37(14) . 1_545 ?
Cl4 Cu07 Cl0F 117.20(9) . 1_545 ?
Cl3 Cu07 Cl0F 124.58(8) 1_545 1_545 ?
O00T Cu08 N01F 173.36(19) 2_775 . ?
O00T Cu08 Cl0H 86.80(11) 2_775 2_775 ?
N01F Cu08 Cl0H 98.28(15) . 2_775 ?
O00T Cu08 Cl4 85.17(11) 2_775 2_765 ?
N01F Cu08 Cl4 88.50(16) . 2_765 ?
Cl0H Cu08 Cl4 122.37(9) 2_775 2_765 ?
O00T Cu08 Cl00 84.65(10) 2_775 2_775 ?
N01F Cu08 Cl00 96.53(15) . 2_775 ?
Cl0H Cu08 Cl00 118.68(8) 2_775 2_775 ?
Cl4 Cu08 Cl00 117.16(9) 2_765 2_775 ?
O00Q Sc09 O00P 81.40(13) . . ?
O00Q Sc09 O00Z 97.28(14) . . ?
O00P Sc09 O00Z 94.65(14) . . ?
O00Q Sc09 O00X 94.91(14) . . ?
O00P Sc09 O00X 93.47(14) . . ?
O00Z Sc09 O00X 166.24(14) . . ?
O00Q Sc09 O00V 96.10(14) . . ?
O00P Sc09 O00V 177.11(14) . . ?
O00Z Sc09 O00V 87.08(14) . . ?
O00X Sc09 O00V 85.29(14) . . ?
O00Q Sc09 O00R 171.37(14) . . ?
O00P Sc09 O00R 90.81(13) . . ?
O00Z Sc09 O00R 86.99(14) . . ?
O00X Sc09 O00R 81.80(14) . . ?
O00V Sc09 O00R 91.59(14) . . ?
O00Q Sc09 Sc0A 40.51(10) . 2_675 ?
O00P Sc09 Sc0A 40.91(9) . 2_675 ?
O00Z Sc09 Sc0A 96.73(10) . 2_675 ?
O00X Sc09 Sc0A 96.68(10) . 2_675 ?
O00V Sc09 Sc0A 136.61(10) . 2_675 ?
O00R Sc09 Sc0A 131.69(10) . 2_675 ?
O00Q Sc09 Sc0C 24.70(10) . 1_554 ?
O00P Sc09 Sc0C 105.99(9) . 1_554 ?
O00Z Sc09 Sc0C 97.33(11) . 1_554 ?
O00X Sc09 Sc0C 91.09(11) . 1_554 ?
O00V Sc09 Sc0C 71.46(10) . 1_554 ?
O00R Sc09 Sc0C 162.18(10) . 1_554 ?
Sc0A Sc09 Sc0C 65.17(3) 2_675 1_554 ?
O00Q Sc09 Sc0B 100.95(10) . 2_675 ?
O00P Sc09 Sc0B 24.16(9) . 2_675 ?
O00Z Sc09 Sc0B 105.98(11) . 2_675 ?
O00X Sc09 Sc0B 77.80(10) . 2_675 ?
O00V Sc09 Sc0B 156.85(10) . 2_675 ?
O00R Sc09 Sc0B 70.60(10) . 2_675 ?
Sc0A Sc09 Sc0B 62.06(3) 2_675 2_675 ?
Sc0C Sc09 Sc0B 123.98(3) 1_554 2_675 ?
O00Q Sc0A O00P 81.80(13) 2_675 2_675 ?
O00Q Sc0A O015 97.05(15) 2_675 1_565 ?
O00P Sc0A O015 91.31(15) 2_675 1_565 ?
O00Q Sc0A O010 94.62(14) 2_675 2_676 ?
O00P Sc0A O010 174.93(15) 2_675 2_676 ?
O015 Sc0A O010 92.70(15) 1_565 2_676 ?
O00Q Sc0A O012 95.06(14) 2_675 . ?
O00P Sc0A O012 85.54(13) 2_675 . ?
O015 Sc0A O012 166.92(17) 1_565 . ?
O010 Sc0A O012 91.22(14) 2_676 . ?
O00Q Sc0A O00Y 177.52(14) 2_675 1_456 ?
O00P Sc0A O00Y 96.70(14) 2_675 1_456 ?
O015 Sc0A O00Y 84.94(15) 1_565 1_456 ?
O010 Sc0A O00Y 86.74(14) 2_676 1_456 ?
O012 Sc0A O00Y 82.83(14) . 1_456 ?
O00Q Sc0A Sc09 40.27(9) 2_675 2_675 ?
O00P Sc0A Sc09 41.56(10) 2_675 2_675 ?
O015 Sc0A Sc09 94.42(11) 1_565 2_675 ?
O010 Sc0A Sc09 134.87(11) 2_676 2_675 ?
O012 Sc0A Sc09 91.63(10) . 2_675 ?
O00Y Sc0A Sc09 138.26(11) 1_456 2_675 ?
O00Q Sc0A Sc0B 105.65(10) 2_675 . ?
O00P Sc0A Sc0B 28.25(9) 2_675 . ?
O015 Sc0A Sc0B 102.95(13) 1_565 . ?
O010 Sc0A Sc0B 152.41(11) 2_676 . ?
O012 Sc0A Sc0B 68.86(10) . . ?
O00Y Sc0A Sc0B 72.40(10) 1_456 . ?
Sc09 Sc0A Sc0B 67.10(3) 2_675 . ?
O00Q Sc0A Sc0C 24.31(9) 2_675 2_676 ?
O00P Sc0A Sc0C 106.00(10) 2_675 2_676 ?
O015 Sc0A Sc0C 98.52(13) 1_565 2_676 ?
O010 Sc0A Sc0C 70.33(10) 2_676 2_676 ?
O012 Sc0A Sc0C 94.55(11) . 2_676 ?
O00Y Sc0A Sc0C 156.90(11) 1_456 2_676 ?
Sc09 Sc0A Sc0C 64.54(3) 2_675 2_676 ?
Sc0B Sc0A Sc0C 128.07(3) . 2_676 ?
O00P Sc0B O00S 91.92(14) 2_675 2_675 ?
O00P Sc0B O011 97.75(14) 2_675 1_456 ?
O00S Sc0B O011 170.18(15) 2_675 1_456 ?
O00P Sc0B O01I 85.97(18) 2_675 . ?
O00S Sc0B O01I 92.79(17) 2_675 . ?
O011 Sc0B O01I 86.16(17) 1_456 . ?
O00P Sc0B O01L 176.34(16) 2_675 . ?
O00S Sc0B O01L 85.10(15) 2_675 . ?
O011 Sc0B O01L 85.18(16) 1_456 . ?
O01I Sc0B O01L 92.0(2) . . ?
O00P Sc0B O00U 90.59(14) 2_675 . ?
O00S Sc0B O00U 95.45(14) 2_675 . ?
O011 Sc0B O00U 86.25(14) 1_456 . ?
O01I Sc0B O00U 171.17(17) . . ?
O01L Sc0B O00U 91.80(17) . . ?
O00P Sc0B Sc0A 29.29(9) 2_675 . ?
O00S Sc0B Sc0A 117.97(11) 2_675 . ?
O011 Sc0B Sc0A 71.84(10) 1_456 . ?
O01I Sc0B Sc0A 97.55(16) . . ?
O01L Sc0B Sc0A 154.31(13) . . ?
O00U Sc0B Sc0A 75.77(10) . . ?
O00P Sc0B Sc09 25.37(9) 2_675 2_675 ?
O00S Sc0B Sc09 67.55(10) 2_675 2_675 ?
O011 Sc0B Sc09 122.26(11) 1_456 2_675 ?
O01I Sc0B Sc09 94.12(14) . 2_675 ?
O01L Sc0B Sc09 152.20(12) . 2_675 ?
O00U Sc0B Sc09 86.14(10) . 2_675 ?
Sc0A Sc0B Sc09 50.84(2) . 2_675 ?
O00Q Sc0C O014 95.36(15) 1_556 . ?
O00Q Sc0C O01B 93.71(16) 1_556 . ?
O014 Sc0C O01B 90.99(18) . . ?
O00Q Sc0C O013 95.68(14) 1_556 1_556 ?
O014 Sc0C O013 168.95(16) . 1_556 ?
O01B Sc0C O013 87.86(17) . 1_556 ?
O00Q Sc0C O019 93.56(16) 1_556 . ?
O014 Sc0C O019 89.34(18) . . ?
O01B Sc0C O019 172.66(18) . . ?
O013 Sc0C O019 90.40(17) 1_556 . ?
O00Q Sc0C O01D 178.63(15) 1_556 . ?
O014 Sc0C O01D 83.28(16) . . ?
O01B Sc0C O01D 86.52(19) . . ?
O013 Sc0C O01D 85.68(16) 1_556 . ?
O019 Sc0C O01D 86.24(19) . . ?
O00Q Sc0C Sc09 25.30(9) 1_556 1_556 ?
O014 Sc0C Sc09 120.65(12) . 1_556 ?
O01B Sc0C Sc09 92.10(12) . 1_556 ?
O013 Sc0C Sc09 70.38(10) 1_556 1_556 ?
O019 Sc0C Sc09 94.04(12) . 1_556 ?
O01D Sc0C Sc09 156.06(12) . 1_556 ?
O00Q Sc0C Sc0A 25.03(9) 1_556 2_676 ?
O014 Sc0C Sc0A 70.37(11) . 2_676 ?
O01B Sc0C Sc0A 92.63(13) . 2_676 ?
O013 Sc0C Sc0A 120.66(11) 1_556 2_676 ?
O019 Sc0C Sc0A 94.39(13) . 2_676 ?
O01D Sc0C Sc0A 153.62(12) . 2_676 ?
Sc09 Sc0C Sc0A 50.29(2) 1_556 2_676 ?
Cu03 Cl Cu05 79.99(6) . . ?
Cu04 Cl1 Cu05 79.41(5) . . ?
Cu01 Cl0D Cu02 79.67(5) . . ?
Cu06 Cl2 Cu05 80.57(5) . . ?
Cu04 Cl0E Cu06 79.44(5) . . ?
Cu02 Cl3 Cu07 80.95(6) . 1_565 ?
Cu01 Cl0F Cu07 80.27(5) . 1_565 ?
Cu07 Cl4 Cu08 79.84(6) . 2_765 ?
Cu06 Cl0G Cu03 79.56(5) . . ?
Cu08 Cl0H Cu01 78.77(5) 2_775 . ?
Cu04 Cl0I Cu03 79.80(5) . . ?
Cu02 Cl00 Cu08 79.03(5) . 2_775 ?
Sc0B O00P Sc0A 122.45(16) 2_675 2_675 ?
Sc0B O00P Sc09 130.46(16) 2_675 . ?
Sc0A O00P Sc09 97.53(15) 2_675 . ?
Sc0C O00Q Sc09 130.00(17) 1_554 . ?
Sc0C O00Q Sc0A 130.66(16) 1_554 2_675 ?
Sc09 O00Q Sc0A 99.22(15) . 2_675 ?
C01K O00R Sc09 128.2(3) . . ?
C01K O00S Sc0B 138.5(3) . 2_675 ?
Cu02 O00T Cu08 110.01(15) . 2_775 ?
Cu02 O00T Cu07 110.66(17) . 1_565 ?
Cu08 O00T Cu07 108.48(15) 2_775 1_565 ?
Cu02 O00T Cu01 109.44(16) . . ?
Cu08 O00T Cu01 109.50(16) 2_775 . ?
Cu07 O00T Cu01 108.73(15) 1_565 . ?
C01R O00U Sc0B 128.3(3) . . ?
C01Q O00V Sc09 133.2(3) . . ?
Cu03 O00W Cu05 109.75(17) . . ?
Cu03 O00W Cu04 110.98(16) . . ?
Cu05 O00W Cu04 110.04(16) . . ?
Cu03 O00W Cu06 108.13(16) . . ?
Cu05 O00W Cu06 108.59(16) . . ?
Cu04 O00W Cu06 109.29(16) . . ?
C01T O00X Sc09 141.7(3) . . ?
C01U O00Y Sc0A 133.9(3) . 1_654 ?
C025 O00Z Sc09 141.1(4) . . ?
C01O O010 Sc0A 135.5(3) . 2_676 ?
C01U O011 Sc0B 136.3(4) . 1_654 ?
C01R O012 Sc0A 137.6(3) . . ?
C01Q O013 Sc0C 135.9(4) . 1_554 ?
C01O O014 Sc0C 137.8(4) . . ?
C02E O015 Sc0A 140.8(4) . 1_545 ?
Sc0C O019 H01A 109.4 . . ?
Sc0C O019 H01B 109.5 . . ?
H01A O019 H01B 104.2 . . ?
Sc0C O01B H01C 110.2 . . ?
Sc0C O01B H01D 109.5 . . ?
H01C O01B H01D 104.0 . . ?
Sc0C O01D H01E 127.6 . . ?
Sc0C O01D H01F 128.4 . . ?
H01E O01D H01F 104.0 . . ?
Sc0B O01I H01G 112.5 . . ?
Sc0B O01I H01H 112.9 . . ?
H01G O01I H01H 101.3 . . ?
Sc0B O01L H01I 128.4 . . ?
Sc0B O01L H01J 127.7 . . ?
H01I O01L H01J 103.9 . . ?
C02B N016 C024 118.4(4) . . ?
C02B N016 Cu02 123.2(3) . . ?
C024 N016 Cu02 117.9(4) . . ?
C029 N018 C02U 117.5(5) . . ?
C029 N018 Cu04 125.8(4) . . ?
C02U N018 Cu04 116.7(4) . . ?
C020 N01A C02F 118.7(5) . . ?
C020 N01A Cu03 125.5(4) . . ?
C02F N01A Cu03 115.8(4) . . ?
C02I N01C C02P 118.4(5) . . ?
C02I N01C Cu07 123.4(4) . . ?
C02P N01C Cu07 117.9(4) . . ?
C023 N01E C02M 118.5(4) . . ?
C023 N01E Cu05 125.3(4) . . ?
C02M N01E Cu05 115.8(4) . . ?
C02V N01F C02Q 117.7(5) . . ?
C02V N01F Cu08 118.6(4) . . ?
C02Q N01F Cu08 121.6(4) . . ?
C02J N01J C02W 118.2(5) . . ?
C02J N01J Cu01 123.3(3) . . ?
C02W N01J Cu01 118.4(4) . . ?
C02X N01N C02T 117.6(5) . . ?
C02X N01N Cu06 118.4(4) . . ?
C02T N01N Cu06 123.5(4) . . ?
O00R C01K O00S 126.1(4) . . ?
O00R C01K C01W 117.8(5) . . ?
O00S C01K C01W 116.1(4) . . ?
C027 C01M C01V 117.7(5) . . ?
C027 C01M C01R 119.4(4) . . ?
C01V C01M C01R 122.9(5) . . ?
O014 C01O O010 125.6(5) . . ?
O014 C01O C01P 117.0(5) . . ?
O010 C01O C01P 117.4(5) . . ?
C02C C01P C026 118.0(5) . . ?
C02C C01P C01O 122.2(5) . . ?
C026 C01P C01O 119.7(5) . . ?
O00V C01Q O013 127.0(5) . . ?
O00V C01Q C021 116.9(5) . . ?
O013 C01Q C021 116.0(5) . . ?
O012 C01R O00U 126.7(5) . . ?
O012 C01R C01M 114.2(5) . . ?
O00U C01R C01M 119.0(4) . . ?
C02G C01S C02O 117.9(5) . . ?
C02G C01S C01U 120.1(5) . . ?
C02O C01S C01U 122.0(5) . . ?
O017 C01T O00X 127.2(5) . . ?
O017 C01T C01Y 117.0(5) . . ?
O00X C01T C01Y 115.8(5) . . ?
O00Y C01U O011 125.2(5) . . ?
O00Y C01U C01S 117.4(5) . . ?
O011 C01U C01S 117.4(5) . . ?
C020 C01V C01M 118.8(5) . . ?
C020 C01V H01V 120.6 . . ?
C01M C01V H01V 120.6 . . ?
C02L C01W C022 118.9(5) . . ?
C02L C01W C01K 120.3(5) . . ?
C022 C01W C01K 120.8(5) . . ?
C024 C01X C01Y 117.8(5) . . ?
C024 C01X H01X 121.1 . . ?
C01Y C01X H01X 121.1 . . ?
C01X C01Y C02H 119.5(4) . . ?
C01X C01Y C01T 120.7(5) . . ?
C02H C01Y C01T 119.7(5) . . ?
C02R C01Z C02K 117.6(5) . . ?
C02R C01Z C025 121.1(5) . . ?
C02K C01Z C025 121.2(5) . . ?
N01A C020 C01V 122.7(5) . . ?
N01A C020 H020 118.6 . . ?
C01V C020 H020 118.6 . . ?
C02S C021 C02D 117.8(5) . . ?
C02S C021 C01Q 122.6(5) . . ?
C02D C021 C01Q 119.5(5) . . ?
C02Q C022 C01W 118.1(5) . . ?
C02Q C022 H022 121.0 . . ?
C01W C022 H022 121.0 . . ?
N01E C023 C028 122.5(5) . . ?
N01E C023 H023 118.7 . . ?
C028 C023 H023 118.7 . . ?
N016 C024 C01X 123.2(5) . . ?
N016 C024 H024 118.4 . . ?
C01X C024 H024 118.4 . . ?
O01G C025 O00Z 127.0(5) . . ?
O01G C025 C01Z 115.8(5) . . ?
O00Z C025 C01Z 117.1(6) . . ?
C02U C026 C01P 118.4(5) . . ?
C02U C026 H026 120.8 . . ?
C01P C026 H026 120.8 . . ?
C01M C027 C02F 121.5(5) . . ?
C01M C027 H027 119.3 . . ?
C02F C027 H027 119.3 . . ?
C02A C028 C023 118.7(5) . . ?
C02A C028 H028 120.7 . . ?
C023 C028 H028 120.7 . . ?
N018 C029 C02C 123.7(6) . . ?
N018 C029 H029 118.1 . . ?
C02C C029 H029 118.1 . . ?
C02N C02A C028 118.7(5) . . ?
C02N C02A C02E 120.2(5) . . ?
C028 C02A C02E 121.1(5) . . ?
N016 C02B C02H 122.8(5) . . ?
N016 C02B H02B 118.6 . . ?
C02H C02B H02B 118.6 . . ?
C01P C02C C029 118.8(6) . . ?
C01P C02C H02C 120.6 . . ?
C029 C02C H02C 120.6 . . ?
C02T C02D C021 119.0(6) . . ?
C02T C02D H02D 120.5 . . ?
C021 C02D H02D 120.5 . . ?
O01H C02E O015 127.2(5) . . ?
O01H C02E C02A 119.1(5) . . ?
O015 C02E C02A 113.7(5) . . ?
N01A C02F C027 120.4(5) . . ?
N01A C02F H02F 119.8 . . ?
C027 C02F H02F 119.8 . . ?
C01S C02G C02J 119.1(5) . . ?
C01S C02G H02G 120.5 . . ?
C02J C02G H02G 120.5 . . ?
C02B C02H C01Y 118.3(5) . . ?
C02B C02H H02H 120.8 . . ?
C01Y C02H H02H 120.8 . . ?
N01C C02I C02K 122.0(5) . . ?
N01C C02I H02I 119.0 . . ?
C02K C02I H02I 119.0 . . ?
N01J C02J C02G 122.6(5) . . ?
N01J C02J H02J 118.7 . . ?
C02G C02J H02J 118.7 . . ?
C02I C02K C01Z 119.9(6) . . ?
C02I C02K H02K 120.1 . . ?
C01Z C02K H02K 120.1 . . ?
C02V C02L C01W 119.6(6) . . ?
C02V C02L H02L 120.2 . . ?
C01W C02L H02L 120.2 . . ?
N01E C02M C02N 121.9(5) . . ?
N01E C02M H02M 119.1 . . ?
C02N C02M H02M 119.1 . . ?
C02A C02N C02M 119.7(5) . . ?
C02A C02N H02N 120.2 . . ?
C02M C02N H02N 120.2 . . ?
C01S C02O C02W 120.5(5) . . ?
C01S C02O H02O 119.8 . . ?
C02W C02O H02O 119.8 . . ?
N01C C02P C02R 121.7(5) . . ?
N01C C02P H02P 119.1 . . ?
C02R C02P H02P 119.1 . . ?
N01F C02Q C022 123.1(5) . . ?
N01F C02Q H02Q 118.5 . . ?
C022 C02Q H02Q 118.5 . . ?
C01Z C02R C02P 120.3(5) . . ?
C01Z C02R H02R 119.8 . . ?
C02P C02R H02R 119.8 . . ?
C021 C02S C02X 120.6(6) . . ?
C021 C02S H02S 119.7 . . ?
C02X C02S H02S 119.7 . . ?
N01N C02T C02D 122.7(5) . . ?
N01N C02T H02T 118.7 . . ?
C02D C02T H02T 118.7 . . ?
N018 C02U C026 123.5(6) . . ?
N018 C02U H02U 118.3 . . ?
C026 C02U H02U 118.3 . . ?
N01F C02V C02L 122.5(6) . . ?
N01F C02V H02V 118.8 . . ?
C02L C02V H02V 118.8 . . ?
N01J C02W C02O 121.7(6) . . ?
N01J C02W H02W 119.2 . . ?
C02O C02W H02W 119.2 . . ?
N01N C02X C02S 122.2(6) . . ?
N01N C02X H02X 118.9 . . ?
C02S C02X H02X 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O00Q Sc0A Sc0B O00P -33.5(2) 2_675 . . 2_675 ?
O015 Sc0A Sc0B O00P 67.8(2) 1_565 . . 2_675 ?
O010 Sc0A Sc0B O00P -169.3(3) 2_676 . . 2_675 ?
O012 Sc0A Sc0B O00P -122.9(2) . . . 2_675 ?
O00Y Sc0A Sc0B O00P 148.1(2) 1_456 . . 2_675 ?
Sc09 Sc0A Sc0B O00P -21.6(2) 2_675 . . 2_675 ?
Sc0C Sc0A Sc0B O00P -44.1(2) 2_676 . . 2_675 ?
O00Q Sc0A Sc0B O00S -3.83(16) 2_675 . . 2_675 ?
O00P Sc0A Sc0B O00S 29.7(2) 2_675 . . 2_675 ?
O015 Sc0A Sc0B O00S 97.43(16) 1_565 . . 2_675 ?
O010 Sc0A Sc0B O00S -139.6(3) 2_676 . . 2_675 ?
O012 Sc0A Sc0B O00S -93.25(15) . . . 2_675 ?
O00Y Sc0A Sc0B O00S 177.77(16) 1_456 . . 2_675 ?
Sc09 Sc0A Sc0B O00S 8.08(12) 2_675 . . 2_675 ?
Sc0C Sc0A Sc0B O00S -14.48(13) 2_676 . . 2_675 ?
O00Q Sc0A Sc0B O011 175.51(15) 2_675 . . 1_456 ?
O00P Sc0A Sc0B O011 -151.0(2) 2_675 . . 1_456 ?
O015 Sc0A Sc0B O011 -83.23(16) 1_565 . . 1_456 ?
O010 Sc0A Sc0B O011 39.7(3) 2_676 . . 1_456 ?
O012 Sc0A Sc0B O011 86.09(15) . . . 1_456 ?
O00Y Sc0A Sc0B O011 -2.89(15) 1_456 . . 1_456 ?
Sc09 Sc0A Sc0B O011 -172.58(11) 2_675 . . 1_456 ?
Sc0C Sc0A Sc0B O011 164.87(12) 2_676 . . 1_456 ?
O00Q Sc0A Sc0B O01I -101.07(17) 2_675 . . . ?
O00P Sc0A Sc0B O01I -67.6(2) 2_675 . . . ?
O015 Sc0A Sc0B O01I 0.19(17) 1_565 . . . ?
O010 Sc0A Sc0B O01I 123.2(3) 2_676 . . . ?
O012 Sc0A Sc0B O01I 169.50(17) . . . . ?
O00Y Sc0A Sc0B O01I 80.52(17) 1_456 . . . ?
Sc09 Sc0A Sc0B O01I -89.17(13) 2_675 . . . ?
Sc0C Sc0A Sc0B O01I -111.72(14) 2_676 . . . ?
O00Q Sc0A Sc0B O01L 147.9(3) 2_675 . . . ?
O00P Sc0A Sc0B O01L -178.6(4) 2_675 . . . ?
O015 Sc0A Sc0B O01L -110.8(4) 1_565 . . . ?
O010 Sc0A Sc0B O01L 12.1(4) 2_676 . . . ?
O012 Sc0A Sc0B O01L 58.5(4) . . . . ?
O00Y Sc0A Sc0B O01L -30.5(4) 1_456 . . . ?
Sc09 Sc0A Sc0B O01L 159.8(3) 2_675 . . . ?
Sc0C Sc0A Sc0B O01L 137.3(3) 2_676 . . . ?
O00Q Sc0A Sc0B O00U 84.82(14) 2_675 . . . ?
O00P Sc0A Sc0B O00U 118.3(2) 2_675 . . . ?
O015 Sc0A Sc0B O00U -173.92(15) 1_565 . . . ?
O010 Sc0A Sc0B O00U -51.0(3) 2_676 . . . ?
O012 Sc0A Sc0B O00U -4.61(14) . . . . ?
O00Y Sc0A Sc0B O00U -93.59(14) 1_456 . . . ?
Sc09 Sc0A Sc0B O00U 96.72(10) 2_675 . . . ?
Sc0C Sc0A Sc0B O00U 74.17(11) 2_676 . . . ?
O00Q Sc0A Sc0B Sc09 -11.90(10) 2_675 . . 2_675 ?
O00P Sc0A Sc0B Sc09 21.6(2) 2_675 . . 2_675 ?
O015 Sc0A Sc0B Sc09 89.36(11) 1_565 . . 2_675 ?
O010 Sc0A Sc0B Sc09 -147.7(2) 2_676 . . 2_675 ?
O012 Sc0A Sc0B Sc09 -101.33(11) . . . 2_675 ?
O00Y Sc0A Sc0B Sc09 169.69(11) 1_456 . . 2_675 ?
Sc0C Sc0A Sc0B Sc09 -22.55(4) 2_676 . . 2_675 ?
O00W Cu03 Cl Cu05 -1.68(11) . . . . ?
N01A Cu03 Cl Cu05 179.95(14) . . . . ?
Cl0G Cu03 Cl Cu05 79.10(8) . . . . ?
Cl0I Cu03 Cl Cu05 -82.60(8) . . . . ?
O00W Cu05 Cl Cu03 1.67(11) . . . . ?
N01E Cu05 Cl Cu03 -175.97(14) . . . . ?
Cl2 Cu05 Cl Cu03 -78.56(8) . . . . ?
Cl1 Cu05 Cl Cu03 83.58(8) . . . . ?
O00W Cu04 Cl1 Cu05 0.99(11) . . . . ?
N018 Cu04 Cl1 Cu05 176.14(14) . . . . ?
Cl0I Cu04 Cl1 Cu05 83.19(7) . . . . ?
Cl0E Cu04 Cl1 Cu05 -82.28(7) . . . . ?
O00W Cu05 Cl1 Cu04 -1.00(11) . . . . ?
N01E Cu05 Cl1 Cu04 173.82(15) . . . . ?
Cl Cu05 Cl1 Cu04 -82.62(7) . . . . ?
Cl2 Cu05 Cl1 Cu04 81.12(7) . . . . ?
O00T Cu01 Cl0D Cu02 5.22(10) . . . . ?
N01J Cu01 Cl0D Cu02 -169.98(14) . . . . ?
Cl0F Cu01 Cl0D Cu02 -75.73(8) . . . . ?
Cl0H Cu01 Cl0D Cu02 88.16(6) . . . . ?
O00T Cu02 Cl0D Cu01 -5.29(10) . . . . ?
N016 Cu02 Cl0D Cu01 175.05(13) . . . . ?
Cl3 Cu02 Cl0D Cu01 73.40(7) . . . . ?
Cl00 Cu02 Cl0D Cu01 -88.80(6) . . . . ?
O00W Cu06 Cl2 Cu05 3.80(11) . . . . ?
N01N Cu06 Cl2 Cu05 -173.05(15) . . . . ?
Cl0G Cu06 Cl2 Cu05 -77.47(9) . . . . ?
Cl0E Cu06 Cl2 Cu05 85.96(7) . . . . ?
O00W Cu05 Cl2 Cu06 -3.87(11) . . . . ?
N01E Cu05 Cl2 Cu06 178.55(14) . . . . ?
Cl Cu05 Cl2 Cu06 76.34(8) . . . . ?
Cl1 Cu05 Cl2 Cu06 -86.26(7) . . . . ?
O00W Cu04 Cl0E Cu06 0.14(11) . . . . ?
N018 Cu04 Cl0E Cu06 -178.99(15) . . . . ?
Cl0I Cu04 Cl0E Cu06 -82.05(7) . . . . ?
Cl1 Cu04 Cl0E Cu06 82.62(7) . . . . ?
O00W Cu06 Cl0E Cu04 -0.14(11) . . . . ?
N01N Cu06 Cl0E Cu04 -176.76(15) . . . . ?
Cl2 Cu06 Cl0E Cu04 -82.90(7) . . . . ?
Cl0G Cu06 Cl0E Cu04 83.41(7) . . . . ?
O00T Cu02 Cl3 Cu07 -0.49(11) . . . 1_565 ?
N016 Cu02 Cl3 Cu07 -176.05(14) . . . 1_565 ?
Cl00 Cu02 Cl3 Cu07 81.65(9) . . . 1_565 ?
Cl0D Cu02 Cl3 Cu07 -78.85(9) . . . 1_565 ?
O00T Cu01 Cl0F Cu07 -4.69(10) . . . 1_565 ?
N01J Cu01 Cl0F Cu07 171.26(14) . . . 1_565 ?
Cl0D Cu01 Cl0F Cu07 76.52(8) . . . 1_565 ?
Cl0H Cu01 Cl0F Cu07 -87.65(6) . . . 1_565 ?
O00T Cu07 Cl4 Cu08 3.70(11) 1_545 . . 2_765 ?
N01C Cu07 Cl4 Cu08 -172.33(15) . . . 2_765 ?
Cl3 Cu07 Cl4 Cu08 85.15(9) 1_545 . . 2_765 ?
Cl0F Cu07 Cl4 Cu08 -78.24(8) 1_545 . . 2_765 ?
O00W Cu06 Cl0G Cu03 -5.21(10) . . . . ?
N01N Cu06 Cl0G Cu03 168.84(15) . . . . ?
Cl2 Cu06 Cl0G Cu03 75.77(8) . . . . ?
Cl0E Cu06 Cl0G Cu03 -87.74(6) . . . . ?
O00W Cu03 Cl0G Cu06 5.34(10) . . . . ?
N01A Cu03 Cl0G Cu06 -179.88(13) . . . . ?
Cl Cu03 Cl0G Cu06 -75.40(8) . . . . ?
Cl0I Cu03 Cl0G Cu06 86.37(7) . . . . ?
O00T Cu01 Cl0H Cu08 0.34(10) . . . 2_775 ?
N01J Cu01 Cl0H Cu08 179.27(14) . . . 2_775 ?
Cl0D Cu01 Cl0H Cu08 -83.63(7) . . . 2_775 ?
Cl0F Cu01 Cl0H Cu08 83.96(7) . . . 2_775 ?
O00W Cu04 Cl0I Cu03 -2.27(11) . . . . ?
N018 Cu04 Cl0I Cu03 -178.42(14) . . . . ?
Cl0E Cu04 Cl0I Cu03 80.68(7) . . . . ?
Cl1 Cu04 Cl0I Cu03 -84.45(7) . . . . ?
O00W Cu03 Cl0I Cu04 2.30(11) . . . . ?
N01A Cu03 Cl0I Cu04 -173.64(14) . . . . ?
Cl Cu03 Cl0I Cu04 84.12(7) . . . . ?
Cl0G Cu03 Cl0I Cu04 -79.69(7) . . . . ?
O00T Cu02 Cl00 Cu08 1.17(11) . . . 2_775 ?
N016 Cu02 Cl00 Cu08 175.76(14) . . . 2_775 ?
Cl3 Cu02 Cl00 Cu08 -79.93(8) . . . 2_775 ?
Cl0D Cu02 Cl00 Cu08 82.96(6) . . . 2_775 ?
O00Q Sc09 O00P Sc0B 143.7(2) . . . 2_675 ?
O00Z Sc09 O00P Sc0B -119.6(2) . . . 2_675 ?
O00X Sc09 O00P Sc0B 49.3(2) . . . 2_675 ?
O00V Sc09 O00P Sc0B 114(3) . . . 2_675 ?
O00R Sc09 O00P Sc0B -32.5(2) . . . 2_675 ?
Sc0A Sc09 O00P Sc0B 145.5(3) 2_675 . . 2_675 ?
Sc0C Sc09 O00P Sc0B 141.42(19) 1_554 . . 2_675 ?
O00Q Sc09 O00P Sc0A -1.76(14) . . . 2_675 ?
O00Z Sc09 O00P Sc0A 94.92(15) . . . 2_675 ?
O00X Sc09 O00P Sc0A -96.21(15) . . . 2_675 ?
O00V Sc09 O00P Sc0A -32(3) . . . 2_675 ?
O00R Sc09 O00P Sc0A -178.04(14) . . . 2_675 ?
Sc0C Sc09 O00P Sc0A -4.08(14) 1_554 . . 2_675 ?
Sc0B Sc09 O00P Sc0A -145.5(3) 2_675 . . 2_675 ?
O00P Sc09 O00Q Sc0C -174.7(2) . . . 1_554 ?
O00Z Sc09 O00Q Sc0C 91.7(2) . . . 1_554 ?
O00X Sc09 O00Q Sc0C -81.9(2) . . . 1_554 ?
O00V Sc09 O00Q Sc0C 3.9(2) . . . 1_554 ?
O00R Sc09 O00Q Sc0C -149.0(8) . . . 1_554 ?
Sc0A Sc09 O00Q Sc0C -176.4(3) 2_675 . . 1_554 ?
Sc0B Sc09 O00Q Sc0C -160.38(19) 2_675 . . 1_554 ?
O00P Sc09 O00Q Sc0A 1.78(14) . . . 2_675 ?
O00Z Sc09 O00Q Sc0A -91.85(16) . . . 2_675 ?
O00X Sc09 O00Q Sc0A 94.55(15) . . . 2_675 ?
O00V Sc09 O00Q Sc0A -179.68(13) . . . 2_675 ?
O00R Sc09 O00Q Sc0A 27.4(10) . . . 2_675 ?
Sc0C Sc09 O00Q Sc0A 176.4(3) 1_554 . . 2_675 ?
Sc0B Sc09 O00Q Sc0A 16.05(13) 2_675 . . 2_675 ?
O00Q Sc09 O00R C01K 16.3(12) . . . . ?
O00P Sc09 O00R C01K 41.6(4) . . . . ?
O00Z Sc09 O00R C01K 136.2(4) . . . . ?
O00X Sc09 O00R C01K -51.8(4) . . . . ?
O00V Sc09 O00R C01K -136.8(4) . . . . ?
Sc0A Sc09 O00R C01K 39.9(5) 2_675 . . . ?
Sc0C Sc09 O00R C01K -119.1(4) 1_554 . . . ?
Sc0B Sc09 O00R C01K 28.1(4) 2_675 . . . ?
N016 Cu02 O00T Cu08 -110.1(16) . . . 2_775 ?
Cl3 Cu02 O00T Cu08 120.51(17) . . . 2_775 ?
Cl00 Cu02 O00T Cu08 -1.58(15) . . . 2_775 ?
Cl0D Cu02 O00T Cu08 -113.50(16) . . . 2_775 ?
N016 Cu02 O00T Cu07 130.1(16) . . . 1_565 ?
Cl3 Cu02 O00T Cu07 0.65(14) . . . 1_565 ?
Cl00 Cu02 O00T Cu07 -121.44(15) . . . 1_565 ?
Cl0D Cu02 O00T Cu07 126.64(14) . . . 1_565 ?
N016 Cu02 O00T Cu01 10.3(17) . . . . ?
Cl3 Cu02 O00T Cu01 -119.14(16) . . . . ?
Cl00 Cu02 O00T Cu01 118.76(15) . . . . ?
Cl0D Cu02 O00T Cu01 6.84(13) . . . . ?
N01J Cu01 O00T Cu02 71(2) . . . . ?
Cl0D Cu01 O00T Cu02 -7.14(14) . . . . ?
Cl0F Cu01 O00T Cu02 127.20(15) . . . . ?
Cl0H Cu01 O00T Cu02 -121.11(15) . . . . ?
N01J Cu01 O00T Cu08 -168.0(19) . . . 2_775 ?
Cl0D Cu01 O00T Cu08 113.52(14) . . . 2_775 ?
Cl0F Cu01 O00T Cu08 -112.14(14) . . . 2_775 ?
Cl0H Cu01 O00T Cu08 -0.45(14) . . . 2_775 ?
N01J Cu01 O00T Cu07 -50(2) . . . 1_565 ?
Cl0D Cu01 O00T Cu07 -128.12(14) . . . 1_565 ?
Cl0F Cu01 O00T Cu07 6.22(13) . . . 1_565 ?
Cl0H Cu01 O00T Cu07 117.91(14) . . . 1_565 ?
O00P Sc0B O00U C01R 23.7(4) 2_675 . . . ?
O00S Sc0B O00U C01R 115.7(4) 2_675 . . . ?
O011 Sc0B O00U C01R -74.1(4) 1_456 . . . ?
O01I Sc0B O00U C01R -43.3(13) . . . . ?
O01L Sc0B O00U C01R -159.1(4) . . . . ?
Sc0A Sc0B O00U C01R -1.9(4) . . . . ?
Sc09 Sc0B O00U C01R 48.7(4) 2_675 . . . ?
O00Q Sc09 O00V C01Q -13.9(5) . . . . ?
O00P Sc09 O00V C01Q 16(3) . . . . ?
O00Z Sc09 O00V C01Q -110.9(5) . . . . ?
O00X Sc09 O00V C01Q 80.5(5) . . . . ?
O00R Sc09 O00V C01Q 162.1(4) . . . . ?
Sc0A Sc09 O00V C01Q -14.2(5) 2_675 . . . ?
Sc0C Sc09 O00V C01Q -12.2(4) 1_554 . . . ?
Sc0B Sc09 O00V C01Q 123.4(4) 2_675 . . . ?
N01A Cu03 O00W Cu05 165.5(17) . . . . ?
Cl Cu03 O00W Cu05 2.23(14) . . . . ?
Cl0G Cu03 O00W Cu05 -125.12(15) . . . . ?
Cl0I Cu03 O00W Cu05 118.79(15) . . . . ?
N01A Cu03 O00W Cu04 43.6(18) . . . . ?
Cl Cu03 O00W Cu04 -119.62(16) . . . . ?
Cl0G Cu03 O00W Cu04 113.04(15) . . . . ?
Cl0I Cu03 O00W Cu04 -3.06(14) . . . . ?
N01A Cu03 O00W Cu06 -76.2(17) . . . . ?
Cl Cu03 O00W Cu06 120.52(14) . . . . ?
Cl0G Cu03 O00W Cu06 -6.82(13) . . . . ?
Cl0I Cu03 O00W Cu06 -122.92(14) . . . . ?
N01E Cu05 O00W Cu03 151.0(18) . . . . ?
Cl Cu05 O00W Cu03 -2.23(14) . . . . ?
Cl2 Cu05 O00W Cu03 122.97(15) . . . . ?
Cl1 Cu05 O00W Cu03 -121.07(15) . . . . ?
N01E Cu05 O00W Cu04 -86.6(19) . . . . ?
Cl Cu05 O00W Cu04 120.18(16) . . . . ?
Cl2 Cu05 O00W Cu04 -114.62(16) . . . . ?
Cl1 Cu05 O00W Cu04 1.33(15) . . . . ?
N01E Cu05 O00W Cu06 33.0(19) . . . . ?
Cl Cu05 O00W Cu06 -120.23(15) . . . . ?
Cl2 Cu05 O00W Cu06 4.97(14) . . . . ?
Cl1 Cu05 O00W Cu06 120.92(15) . . . . ?
N018 Cu04 O00W Cu03 51(2) . . . . ?
Cl0I Cu04 O00W Cu03 3.13(15) . . . . ?
Cl0E Cu04 O00W Cu03 -119.36(16) . . . . ?
Cl1 Cu04 O00W Cu03 120.34(16) . . . . ?
N018 Cu04 O00W Cu05 -71(2) . . . . ?
Cl0I Cu04 O00W Cu05 -118.55(16) . . . . ?
Cl0E Cu04 O00W Cu05 118.97(16) . . . . ?
Cl1 Cu04 O00W Cu05 -1.34(15) . . . . ?
N018 Cu04 O00W Cu06 170.3(19) . . . . ?
Cl0I Cu04 O00W Cu06 122.30(15) . . . . ?
Cl0E Cu04 O00W Cu06 -0.19(14) . . . . ?
Cl1 Cu04 O00W Cu06 -120.49(15) . . . . ?
N01N Cu06 O00W Cu03 -92.5(17) . . . . ?
Cl2 Cu06 O00W Cu03 -124.10(14) . . . . ?
Cl0G Cu06 O00W Cu03 7.00(13) . . . . ?
Cl0E Cu06 O00W Cu03 121.10(14) . . . . ?
N01N Cu06 O00W Cu05 26.5(18) . . . . ?
Cl2 Cu06 O00W Cu05 -5.07(14) . . . . ?
Cl0G Cu06 O00W Cu05 126.03(15) . . . . ?
Cl0E Cu06 O00W Cu05 -119.87(15) . . . . ?
N01N Cu06 O00W Cu04 146.6(17) . . . . ?
Cl2 Cu06 O00W Cu04 114.99(15) . . . . ?
Cl0G Cu06 O00W Cu04 -113.92(15) . . . . ?
Cl0E Cu06 O00W Cu04 0.19(14) . . . . ?
O00Q Sc09 O00X C01T 64.8(5) . . . . ?
O00P Sc09 O00X C01T 146.4(5) . . . . ?
O00Z Sc09 O00X C01T -87.5(9) . . . . ?
O00V Sc09 O00X C01T -30.9(5) . . . . ?
O00R Sc09 O00X C01T -123.2(6) . . . . ?
Sc0A Sc09 O00X C01T 105.5(5) 2_675 . . . ?
Sc0C Sc09 O00X C01T 40.4(5) 1_554 . . . ?
Sc0B Sc09 O00X C01T 165.0(5) 2_675 . . . ?
O00Q Sc09 O00Z C025 -37.2(6) . . . . ?
O00P Sc09 O00Z C025 -119.1(6) . . . . ?
O00X Sc09 O00Z C025 115.0(8) . . . . ?
O00V Sc09 O00Z C025 58.6(6) . . . . ?
O00R Sc09 O00Z C025 150.4(6) . . . . ?
Sc0A Sc09 O00Z C025 -78.0(6) 2_675 . . . ?
Sc0C Sc09 O00Z C025 -12.3(6) 1_554 . . . ?
Sc0B Sc09 O00Z C025 -140.8(6) 2_675 . . . ?
O00Q Sc0A O012 C01R -88.4(5) 2_675 . . . ?
O00P Sc0A O012 C01R -7.0(5) 2_675 . . . ?
O015 Sc0A O012 C01R 69.4(9) 1_565 . . . ?
O010 Sc0A O012 C01R 176.9(5) 2_676 . . . ?
O00Y Sc0A O012 C01R 90.3(5) 1_456 . . . ?
Sc09 Sc0A O012 C01R -48.2(5) 2_675 . . . ?
Sc0B Sc0A O012 C01R 16.5(5) . . . . ?
Sc0C Sc0A O012 C01R -112.7(5) 2_676 . . . ?
O00Q Sc0C O014 C01O 0.2(6) 1_556 . . . ?
O01B Sc0C O014 C01O 94.0(6) . . . . ?
O013 Sc0C O014 C01O 177.9(8) 1_556 . . . ?
O019 Sc0C O014 C01O -93.3(6) . . . . ?
O01D Sc0C O014 C01O -179.6(6) . . . . ?
Sc09 Sc0C O014 C01O 1.0(7) 1_556 . . . ?
Sc0A Sc0C O014 C01O 1.5(6) 2_676 . . . ?
O00T Cu02 N016 C02B -120.5(16) . . . . ?
Cl3 Cu02 N016 C02B 8.4(4) . . . . ?
Cl00 Cu02 N016 C02B 131.5(4) . . . . ?
Cl0D Cu02 N016 C02B -117.1(4) . . . . ?
O00T Cu02 N016 C024 51.4(18) . . . . ?
Cl3 Cu02 N016 C024 -179.8(4) . . . . ?
Cl00 Cu02 N016 C024 -56.7(4) . . . . ?
Cl0D Cu02 N016 C024 54.8(4) . . . . ?
O00W Cu04 N018 C029 -165.9(17) . . . . ?
Cl0I Cu04 N018 C029 -118.1(5) . . . . ?
Cl0E Cu04 N018 C029 4.5(5) . . . . ?
Cl1 Cu04 N018 C029 125.2(5) . . . . ?
O00W Cu04 N018 C02U 14(2) . . . . ?
Cl0I Cu04 N018 C02U 61.5(5) . . . . ?
Cl0E Cu04 N018 C02U -175.9(5) . . . . ?
Cl1 Cu04 N018 C02U -55.1(5) . . . . ?
O00W Cu03 N01A C020 -177(56) . . . . ?
Cl Cu03 N01A C020 -14.2(5) . . . . ?
Cl0G Cu03 N01A C020 113.7(4) . . . . ?
Cl0I Cu03 N01A C020 -130.8(4) . . . . ?
O00W Cu03 N01A C02F 5(2) . . . . ?
Cl Cu03 N01A C02F 167.9(4) . . . . ?
Cl0G Cu03 N01A C02F -64.3(4) . . . . ?
Cl0I Cu03 N01A C02F 51.2(4) . . . . ?
O00T Cu07 N01C C02I 154(2) 1_545 . . . ?
Cl4 Cu07 N01C C02I -131.1(5) . . . . ?
Cl3 Cu07 N01C C02I -14.3(5) 1_545 . . . ?
Cl0F Cu07 N01C C02I 111.5(5) 1_545 . . . ?
O00T Cu07 N01C C02P -20(3) 1_545 . . . ?
Cl4 Cu07 N01C C02P 54.8(4) . . . . ?
Cl3 Cu07 N01C C02P 171.6(4) 1_545 . . . ?
Cl0F Cu07 N01C C02P -62.6(4) 1_545 . . . ?
O00W Cu05 N01E C023 -138.4(17) . . . . ?
Cl Cu05 N01E C023 14.5(5) . . . . ?
Cl2 Cu05 N01E C023 -110.5(5) . . . . ?
Cl1 Cu05 N01E C023 134.0(5) . . . . ?
O00W Cu05 N01E C02M 35(2) . . . . ?
Cl Cu05 N01E C02M -171.7(4) . . . . ?
Cl2 Cu05 N01E C02M 63.3(4) . . . . ?
Cl1 Cu05 N01E C02M -52.2(4) . . . . ?
O00T Cu08 N01F C02V -60.4(17) 2_775 . . . ?
Cl0H Cu08 N01F C02V 159.9(5) 2_775 . . . ?
Cl4 Cu08 N01F C02V -77.6(5) 2_765 . . . ?
Cl00 Cu08 N01F C02V 39.6(5) 2_775 . . . ?
O00T Cu08 N01F C02Q 102.9(15) 2_775 . . . ?
Cl0H Cu08 N01F C02Q -36.8(5) 2_775 . . . ?
Cl4 Cu08 N01F C02Q 85.7(5) 2_765 . . . ?
Cl00 Cu08 N01F C02Q -157.2(5) 2_775 . . . ?
O00T Cu01 N01J C02J 154.4(18) . . . . ?
Cl0D Cu01 N01J C02J -127.4(5) . . . . ?
Cl0F Cu01 N01J C02J 98.7(5) . . . . ?
Cl0H Cu01 N01J C02J -13.0(5) . . . . ?
O00T Cu01 N01J C02W -24(2) . . . . ?
Cl0D Cu01 N01J C02W 54.3(5) . . . . ?
Cl0F Cu01 N01J C02W -79.6(5) . . . . ?
Cl0H Cu01 N01J C02W 168.7(4) . . . . ?
O00W Cu06 N01N C02X 41(2) . . . . ?
Cl2 Cu06 N01N C02X 72.6(5) . . . . ?
Cl0G Cu06 N01N C02X -57.9(5) . . . . ?
Cl0E Cu06 N01N C02X -172.9(5) . . . . ?
O00W Cu06 N01N C02T -130.6(16) . . . . ?
Cl2 Cu06 N01N C02T -99.1(5) . . . . ?
Cl0G Cu06 N01N C02T 130.3(5) . . . . ?
Cl0E Cu06 N01N C02T 15.3(5) . . . . ?
Sc09 O00R C01K O00S -27.5(8) . . . . ?
Sc09 O00R C01K C01W 150.7(4) . . . . ?
Sc0B O00S C01K O00R -9.5(9) 2_675 . . . ?
Sc0B O00S C01K C01W 172.3(4) 2_675 . . . ?
Sc0C O014 C01O O010 -5.8(10) . . . . ?
Sc0C O014 C01O C01P 175.1(4) . . . . ?
Sc0A O010 C01O O014 8.7(10) 2_676 . . . ?
Sc0A O010 C01O C01P -172.3(4) 2_676 . . . ?
O014 C01O C01P C02C 177.5(6) . . . . ?
O010 C01O C01P C02C -1.7(9) . . . . ?
O014 C01O C01P C026 -5.2(8) . . . . ?
O010 C01O C01P C026 175.6(5) . . . . ?
Sc09 O00V C01Q O013 20.6(8) . . . . ?
Sc09 O00V C01Q C021 -158.9(3) . . . . ?
Sc0C O013 C01Q O00V -14.9(9) 1_554 . . . ?
Sc0C O013 C01Q C021 164.6(4) 1_554 . . . ?
Sc0A O012 C01R O00U -25.0(8) . . . . ?
Sc0A O012 C01R C01M 154.9(4) . . . . ?
Sc0B O00U C01R O012 13.4(7) . . . . ?
Sc0B O00U C01R C01M -166.5(3) . . . . ?
C027 C01M C01R O012 -17.7(7) . . . . ?
C01V C01M C01R O012 164.3(5) . . . . ?
C027 C01M C01R O00U 162.2(5) . . . . ?
C01V C01M C01R O00U -15.8(7) . . . . ?
Sc09 O00X C01T O017 -16.6(9) . . . . ?
Sc09 O00X C01T C01Y 166.1(4) . . . . ?
Sc0A O00Y C01U O011 -8.8(8) 1_654 . . . ?
Sc0A O00Y C01U C01S 172.3(3) 1_654 . . . ?
Sc0B O011 C01U O00Y 2.7(9) 1_654 . . . ?
Sc0B O011 C01U C01S -178.4(3) 1_654 . . . ?
C02G C01S C01U O00Y -6.0(8) . . . . ?
C02O C01S C01U O00Y 176.0(5) . . . . ?
C02G C01S C01U O011 174.9(5) . . . . ?
C02O C01S C01U O011 -3.0(8) . . . . ?
C027 C01M C01V C020 2.2(7) . . . . ?
C01R C01M C01V C020 -179.8(4) . . . . ?
O00R C01K C01W C02L -179.8(6) . . . . ?
O00S C01K C01W C02L -1.5(8) . . . . ?
O00R C01K C01W C022 2.2(8) . . . . ?
O00S C01K C01W C022 -179.5(5) . . . . ?
C024 C01X C01Y C02H -1.1(8) . . . . ?
C024 C01X C01Y C01T 176.2(5) . . . . ?
O017 C01T C01Y C01X 170.2(5) . . . . ?
O00X C01T C01Y C01X -12.2(7) . . . . ?
O017 C01T C01Y C02H -12.5(7) . . . . ?
O00X C01T C01Y C02H 165.1(5) . . . . ?
C02F N01A C020 C01V -3.6(8) . . . . ?
Cu03 N01A C020 C01V 178.5(4) . . . . ?
C01M C01V C020 N01A 0.1(8) . . . . ?
O00V C01Q C021 C02S 173.6(6) . . . . ?
O013 C01Q C021 C02S -6.1(8) . . . . ?
O00V C01Q C021 C02D -6.6(7) . . . . ?
O013 C01Q C021 C02D 173.8(5) . . . . ?
C02L C01W C022 C02Q -1.3(10) . . . . ?
C01K C01W C022 C02Q 176.8(6) . . . . ?
C02M N01E C023 C028 0.9(8) . . . . ?
Cu05 N01E C023 C028 174.5(4) . . . . ?
C02B N016 C024 C01X 0.3(8) . . . . ?
Cu02 N016 C024 C01X -171.9(4) . . . . ?
C01Y C01X C024 N016 0.4(8) . . . . ?
Sc09 O00Z C025 O01G -9.5(11) . . . . ?
Sc09 O00Z C025 C01Z 173.2(4) . . . . ?
C02R C01Z C025 O01G -176.7(6) . . . . ?
C02K C01Z C025 O01G 7.1(8) . . . . ?
C02R C01Z C025 O00Z 0.9(8) . . . . ?
C02K C01Z C025 O00Z -175.2(5) . . . . ?
C02C C01P C026 C02U -0.1(9) . . . . ?
C01O C01P C026 C02U -177.6(6) . . . . ?
C01V C01M C027 C02F -0.9(8) . . . . ?
C01R C01M C027 C02F -179.1(5) . . . . ?
N01E C023 C028 C02A -0.6(8) . . . . ?
C02U N018 C029 C02C -1.3(10) . . . . ?
Cu04 N018 C029 C02C 178.4(5) . . . . ?
C023 C028 C02A C02N 1.0(8) . . . . ?
C023 C028 C02A C02E -178.4(5) . . . . ?
C024 N016 C02B C02H -0.2(8) . . . . ?
Cu02 N016 C02B C02H 171.6(4) . . . . ?
C026 C01P C02C C029 2.6(9) . . . . ?
C01O C01P C02C C029 180.0(6) . . . . ?
N018 C029 C02C C01P -2.0(11) . . . . ?
C02S C021 C02D C02T 2.7(9) . . . . ?
C01Q C021 C02D C02T -177.1(5) . . . . ?
Sc0A O015 C02E O01H 11.3(10) 1_545 . . . ?
Sc0A O015 C02E C02A -168.1(4) 1_545 . . . ?
C02N C02A C02E O01H -173.4(6) . . . . ?
C028 C02A C02E O01H 6.0(9) . . . . ?
C02N C02A C02E O015 6.0(8) . . . . ?
C028 C02A C02E O015 -174.6(5) . . . . ?
C020 N01A C02F C027 4.9(8) . . . . ?
Cu03 N01A C02F C027 -177.1(4) . . . . ?
C01M C027 C02F N01A -2.6(9) . . . . ?
C02O C01S C02G C02J -2.2(9) . . . . ?
C01U C01S C02G C02J 179.7(5) . . . . ?
N016 C02B C02H C01Y -0.5(8) . . . . ?
C01X C01Y C02H C02B 1.2(8) . . . . ?
C01T C01Y C02H C02B -176.1(5) . . . . ?
C02P N01C C02I C02K 0.0(9) . . . . ?
Cu07 N01C C02I C02K -174.1(4) . . . . ?
C02W N01J C02J C02G -0.1(9) . . . . ?
Cu01 N01J C02J C02G -178.4(5) . . . . ?
C01S C02G C02J N01J 1.9(10) . . . . ?
N01C C02I C02K C01Z -1.4(9) . . . . ?
C02R C01Z C02K C02I 2.7(9) . . . . ?
C025 C01Z C02K C02I 179.0(5) . . . . ?
C022 C01W C02L C02V 2.1(11) . . . . ?
C01K C01W C02L C02V -175.9(6) . . . . ?
C023 N01E C02M C02N -1.6(9) . . . . ?
Cu05 N01E C02M C02N -175.9(5) . . . . ?
C028 C02A C02N C02M -1.8(9) . . . . ?
C02E C02A C02N C02M 177.6(6) . . . . ?
N01E C02M C02N C02A 2.1(10) . . . . ?
C02G C01S C02O C02W 1.0(9) . . . . ?
C01U C01S C02O C02W 179.0(6) . . . . ?
C02I N01C C02P C02R 0.0(9) . . . . ?
Cu07 N01C C02P C02R 174.5(5) . . . . ?
C02V N01F C02Q C022 -3.3(11) . . . . ?
Cu08 N01F C02Q C022 -166.6(5) . . . . ?
C01W C022 C02Q N01F 1.9(11) . . . . ?
C02K C01Z C02R C02P -2.7(9) . . . . ?
C025 C01Z C02R C02P -179.0(6) . . . . ?
N01C C02P C02R C01Z 1.4(10) . . . . ?
C02D C021 C02S C02X -2.5(10) . . . . ?
C01Q C021 C02S C02X 177.4(6) . . . . ?
C02X N01N C02T C02D -1.5(10) . . . . ?
Cu06 N01N C02T C02D 170.3(5) . . . . ?
C021 C02D C02T N01N -0.7(10) . . . . ?
C029 N018 C02U C026 4.0(11) . . . . ?
Cu04 N018 C02U C026 -175.7(6) . . . . ?
C01P C026 C02U N018 -3.3(11) . . . . ?
C02Q N01F C02V C02L 4.2(11) . . . . ?
Cu08 N01F C02V C02L 168.0(6) . . . . ?
C01W C02L C02V N01F -3.7(12) . . . . ?
C02J N01J C02W C02O -1.2(9) . . . . ?
Cu01 N01J C02W C02O 177.2(5) . . . . ?
C01S C02O C02W N01J 0.8(10) . . . . ?
C02T N01N C02X C02S 1.8(11) . . . . ?
Cu06 N01N C02X C02S -170.4(6) . . . . ?
C021 C02S C02X N01N 0.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        61.41
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.108

# SQUEEZE RESULTS (Version = 181115)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.065 0.016 0.363 4721 1108 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
