 
data_DMFCCIQS 
# start Validation Reply Form
_vrf_PLAT341_DMFCCIQS
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02006 Ang.  
RESPONSE: The low precision on the C-C bonds is caused by an extensive disorder
of the organic ligands.
;
# end Validation Reply Form 
_audit_creation_method            'SHELXL-2017/1' 
_shelx_SHELXL_version_number      '2017/1' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C84 H48 O16 Sc3 [+ solvent]' 
_chemical_formula_sum 
 'C84 H48 O16 Sc3 [+ solvent]' 
_chemical_formula_weight          1448.10 
  
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' 
 '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' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       orthorhombic 
_space_group_IT_number            36 
_space_group_name_H-M_alt         'C m c 21' 
_space_group_name_Hall            'C 2c -2' 
  
_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. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 'x, -y, z+1/2' 
 '-x, y, z' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, -y+1/2, z+1/2' 
 'x+1/2, -y+1/2, z+1/2' 
 '-x+1/2, y+1/2, z' 
  
_cell_length_a                    24.8303(5) 
_cell_length_b                    14.3280(3) 
_cell_length_c                    30.0947(5) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      10706.7(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9929 
_cell_measurement_theta_min       3.56 
_cell_measurement_theta_max       68.64 
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     0.898 
_exptl_crystal_F_000              2972 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.179 
_exptl_crystal_size_mid           0.155 
_exptl_crystal_size_min           0.144 
_exptl_absorpt_coefficient_mu     1.978 
_shelx_estimated_absorpt_T_min    0.718 
_shelx_estimated_absorpt_T_max    0.764 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.4418 
_exptl_absorpt_correction_T_max   0.5211 
_exptl_absorpt_process_details    'SADABS-2016/2, Sheldrick' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Incoatec ImuS' 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  8.333 
_diffrn_reflns_number             70699 
_diffrn_reflns_av_unetI/netI      0.0216 
_diffrn_reflns_av_R_equivalents   0.0358 
_diffrn_reflns_limit_h_min        -29 
_diffrn_reflns_limit_h_max        29 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        36 
_diffrn_reflns_theta_min          1.468 
_diffrn_reflns_theta_max          68.674 
_diffrn_reflns_theta_full         67.679 
_diffrn_measured_fraction_theta_max   0.997 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    0.997 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   0.997 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              10258 
_reflns_number_gt                 9838 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.958 
_reflns_Friedel_fraction_max      0.997 
_reflns_Friedel_fraction_full     1.000 
  
_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. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)' 
_computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details 
; 
 Refined as a 4-component inversion twin. 
Twin matrix is -0.5 1.5 0 0.5 0.5 0 0 0 -1 -4
BASF parameters were refined as follows: 0.25438   0.23748   0.25314
with esd's 0.01467 0.01544 0.01467
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.1656P)²+9.5240P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_abs_structure_details 
; 
 Twinning involves inversion, so Flack parameter cannot be determined 

; 
_refine_ls_abs_structure_Flack    ? 
_chemical_absolute_configuration  ? 
_refine_ls_number_reflns          10258 
_refine_ls_number_parameters      592 
_refine_ls_number_restraints      4189 
_refine_ls_R_factor_all           0.0767 
_refine_ls_R_factor_gt            0.0745 
_refine_ls_wR_factor_ref          0.2156 
_refine_ls_wR_factor_gt           0.2118 
_refine_ls_goodness_of_fit_ref    1.050 
_refine_ls_restrained_S_all       1.008 
_refine_ls_shift/su_max           0.000 
_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_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 0.42984(8) 0.56934(11) 0.08270(7) 0.0433(4) Uani 1 1 d . . . . . 
Sc2 Sc 0.500000 0.36048(12) 0.06972(6) 0.0333(4) Uani 1 2 d S T P . . 
O1 O 0.500000 0.5030(6) 0.0836(3) 0.0342(13) Uani 1 2 d S T P . . 
O2 O 0.3543(4) 0.6427(5) 0.0889(3) 0.069(2) Uani 1 1 d . . . . . 
O3 O 0.500000 0.2114(6) 0.0611(3) 0.054(2) Uani 1 2 d S T P . . 
O4 O 0.3952(4) 0.4701(4) 0.1263(2) 0.0613(18) Uani 1 1 d D U . . . 
O5 O 0.4428(4) 0.3394(5) 0.1198(3) 0.069(2) Uani 1 1 d D U . . . 
C1 C 0.4073(4) 0.3885(6) 0.1392(3) 0.062(3) Uani 1 1 d D U . . . 
C2 C 0.3756(7) 0.3502(8) 0.1744(5) 0.093(4) Uani 1 1 d D U . . . 
C3 C 0.3310(6) 0.3968(8) 0.1912(5) 0.086(3) Uani 1 1 d D U . . . 
H3 H 0.320522 0.455497 0.179320 0.103 Uiso 1 1 calc R U . . . 
C4 C 0.3019(8) 0.3563(10) 0.2256(5) 0.105(4) Uani 1 1 d D U . . . 
H4 H 0.273007 0.391685 0.237519 0.126 Uiso 1 1 calc R U . . . 
C5 C 0.3109(7) 0.2716(10) 0.2436(5) 0.110(4) Uani 1 1 d D U . . . 
C6 C 0.3555(8) 0.2230(11) 0.2259(6) 0.114(5) Uani 1 1 d D U . . . 
H6 H 0.364740 0.163698 0.237693 0.137 Uiso 1 1 calc R U . . . 
C7 C 0.3864(8) 0.2604(9) 0.1911(5) 0.104(4) Uani 1 1 d D U . . . 
H7 H 0.414986 0.224692 0.178718 0.124 Uiso 1 1 calc R U . . . 
C8 C 0.2756(6) 0.2358(12) 0.2810(4) 0.116(4) Uani 1 1 d D U . . . 
C9 C 0.2986(6) 0.2458(11) 0.3227(4) 0.099(4) Uani 1 1 d D U . . . 
C10 C 0.3427(7) 0.2985(13) 0.3321(5) 0.119(5) Uani 1 1 d D U . . . 
H10 H 0.358860 0.331946 0.308292 0.143 Uiso 1 1 calc R U . . . 
C11 C 0.3657(8) 0.3071(13) 0.3733(5) 0.121(5) Uani 1 1 d D U . . . 
H11 H 0.401293 0.329895 0.377366 0.145 Uiso 1 1 calc R U . . . 
C12 C 0.3319(8) 0.2790(13) 0.4102(5) 0.123(5) Uani 1 1 d D U . . . 
H12 H 0.343331 0.291826 0.439659 0.148 Uiso 1 1 calc R U . . . 
C13 C 0.2838(7) 0.2343(13) 0.4036(4) 0.116(5) Uani 1 1 d D U . . . 
H13 H 0.261344 0.219089 0.428054 0.139 Uiso 1 1 calc R U . . . 
C14 C 0.2681(6) 0.2112(11) 0.3596(4) 0.109(4) Uani 1 1 d D U . . . 
C15 C 0.2166(6) 0.1725(11) 0.3514(4) 0.106(4) Uani 1 1 d D U . . . 
C16 C 0.1993(7) 0.1534(13) 0.3084(4) 0.116(4) Uani 1 1 d D U . . . 
C17 C 0.1477(7) 0.1191(15) 0.3003(5) 0.124(5) Uani 1 1 d D U . . . 
H17 H 0.123821 0.110190 0.324616 0.149 Uiso 1 1 calc R U . . . 
C18 C 0.1307(9) 0.0980(16) 0.2583(6) 0.136(6) Uani 1 1 d D U . . . 
H18 H 0.098735 0.062783 0.253896 0.163 Uiso 1 1 calc R U . . . 
C19 C 0.1608(8) 0.1287(15) 0.2217(6) 0.128(6) Uani 1 1 d D U . . . 
H19 H 0.149032 0.114126 0.192513 0.154 Uiso 1 1 calc R U . . . 
C20 C 0.2080(8) 0.1806(13) 0.2278(4) 0.120(5) Uani 1 1 d D U . . . 
H20 H 0.225078 0.210984 0.203560 0.144 Uiso 1 1 calc R U . . . 
C21 C 0.2295(6) 0.1862(11) 0.2712(4) 0.105(4) Uani 1 1 d D U . . . 
C22 C 0.1275(6) 0.1010(8) 0.4687(4) 0.104(5) Uani 1 1 d D U . . . 
C23 C 0.1199(6) 0.1868(8) 0.4479(4) 0.099(4) Uani 1 1 d D U . . . 
H23 H 0.095187 0.230665 0.459889 0.119 Uiso 1 1 calc R U . . . 
C24 C 0.1485(6) 0.2083(8) 0.4098(4) 0.095(4) Uani 1 1 d D U . . . 
H24 H 0.145424 0.268775 0.397065 0.114 Uiso 1 1 calc R U . . . 
C25 C 0.1815(7) 0.1427(9) 0.3899(4) 0.101(4) Uani 1 1 d D U . . . 
C26 C 0.1896(7) 0.0567(9) 0.4117(4) 0.096(4) Uani 1 1 d D U . . . 
H26 H 0.214031 0.012291 0.399621 0.115 Uiso 1 1 calc R U . . . 
C27 C 0.1627(7) 0.0372(9) 0.4497(4) 0.092(4) Uani 1 1 d D U . . . 
H27 H 0.168019 -0.021497 0.463720 0.111 Uiso 1 1 calc R U . . . 
C28 C 0.0978(5) 0.0787(6) 0.5085(3) 0.074(3) Uani 1 1 d D U . . . 
O6 O 0.0618(4) 0.1349(5) 0.5219(3) 0.070(2) Uani 1 1 d D U . . . 
O7 O 0.1045(3) -0.0005(4) 0.5265(2) 0.0616(19) Uani 1 1 d D U . . . 
O9 O 0.4553(3) 0.6467(5) 0.13842(18) 0.0579(19) Uani 1 1 d D . . . . 
C29 C 0.500000 0.6703(7) 0.1551(3) 0.051(3) Uani 1 2 d DS TU P . . 
C30 C 0.5039(8) 0.7339(7) 0.1915(3) 0.076(5) Uani 0.5 1 d D U P A -1 
C31 C 0.5523(8) 0.7513(13) 0.2131(7) 0.082(6) Uani 0.5 1 d D U P A -1 
H31 H 0.584987 0.724851 0.202649 0.098 Uiso 0.5 1 calc R U P A -1 
C32 C 0.5517(9) 0.8085(16) 0.2506(7) 0.098(6) Uani 0.5 1 d D U P A -1 
H32 H 0.583253 0.807376 0.268444 0.117 Uiso 0.5 1 calc R U P A -1 
C33 C 0.5123(9) 0.8647(13) 0.2643(6) 0.108(6) Uani 0.5 1 d D U P A -1 
C34 C 0.4618(9) 0.8448(18) 0.2430(8) 0.107(7) Uani 0.5 1 d D U P A -1 
H34 H 0.429863 0.873126 0.253964 0.128 Uiso 0.5 1 calc R U P A -1 
C35 C 0.4587(8) 0.7841(16) 0.2062(7) 0.087(7) Uani 0.5 1 d D U P A -1 
H35 H 0.425380 0.777038 0.191022 0.104 Uiso 0.5 1 calc R U P A -1 
C36 C 0.5179(7) 0.9263(11) 0.3052(5) 0.104(6) Uani 0.5 1 d D U P A -1 
C37 C 0.5138(7) 1.0202(10) 0.2958(5) 0.099(6) Uani 0.5 1 d D U P A -1 
C38 C 0.5166(10) 1.0600(12) 0.2551(6) 0.103(6) Uani 0.5 1 d D U P A -1 
H38 H 0.520557 1.018759 0.230628 0.124 Uiso 0.5 1 calc R U P A -1 
C39 C 0.5142(16) 1.1527(14) 0.2455(6) 0.116(8) Uani 0.5 1 d D U P A -1 
H39 H 0.518489 1.175793 0.216079 0.140 Uiso 0.5 1 calc R U P A -1 
C40 C 0.505(2) 1.2139(13) 0.2831(6) 0.121(7) Uani 0.5 1 d D U P A -1 
H40 H 0.500910 1.278968 0.278080 0.145 Uiso 0.5 1 calc R U P A -1 
C41 C 0.502(2) 1.1804(10) 0.3254(5) 0.097(5) Uani 0.5 1 d D U P A -1 
H41 H 0.494000 1.221287 0.349409 0.117 Uiso 0.5 1 calc R U P A -1 
C42 C 0.5096(17) 1.0835(11) 0.3330(5) 0.112(6) Uani 0.5 1 d D U P A -1 
C43 C 0.5014(15) 1.0465(9) 0.3761(5) 0.101(5) Uani 0.5 1 d D U P A -1 
C44 C 0.5072(17) 0.9506(9) 0.3833(5) 0.095(6) Uani 0.5 1 d D U P A -1 
C45 C 0.505(2) 0.9141(12) 0.4260(6) 0.110(6) Uani 0.5 1 d D U P A -1 
H45 H 0.501526 0.955397 0.450546 0.132 Uiso 0.5 1 calc R U P A -1 
C46 C 0.508(2) 0.8199(13) 0.4335(6) 0.105(7) Uani 0.5 1 d D U P A -1 
H46 H 0.504346 0.796330 0.462879 0.126 Uiso 0.5 1 calc R U P A -1 
C47 C 0.5151(14) 0.7588(13) 0.3982(6) 0.105(8) Uani 0.5 1 d D U P A -1 
H47 H 0.518371 0.693908 0.404110 0.126 Uiso 0.5 1 calc R U P A -1 
C48 C 0.5180(14) 0.7900(11) 0.3543(6) 0.102(6) Uani 0.5 1 d D U P A -1 
H48 H 0.524041 0.748004 0.330392 0.123 Uiso 0.5 1 calc R U P A -1 
C49 C 0.5115(14) 0.8874(10) 0.3469(5) 0.100(6) Uani 0.5 1 d D U P A -1 
C50 C 0.4997(8) 1.2309(8) 0.4894(4) 0.072(4) Uani 0.5 1 d D U P A -1 
C51 C 0.5465(9) 1.2165(15) 0.4647(7) 0.097(7) Uani 0.5 1 d D U P A -1 
H51 H 0.578850 1.247545 0.472862 0.116 Uiso 0.5 1 calc R U P A -1 
C52 C 0.5461(11) 1.1571(16) 0.4283(7) 0.091(6) Uani 0.5 1 d D U P A -1 
H52 H 0.578018 1.148716 0.411445 0.109 Uiso 0.5 1 calc R U P A -1 
C53 C 0.4995(12) 1.1099(12) 0.4164(6) 0.108(5) Uani 0.5 1 d D U P A -1 
C54 C 0.4522(11) 1.1263(19) 0.4407(8) 0.094(7) Uani 0.5 1 d D U P A -1 
H54 H 0.419649 1.095819 0.432599 0.113 Uiso 0.5 1 calc R U P A -1 
C55 C 0.4529(9) 1.1861(17) 0.4759(7) 0.083(6) Uani 0.5 1 d D U P A -1 
H55 H 0.420465 1.197516 0.491644 0.100 Uiso 0.5 1 calc R U P A -1 
C56 C 0.500000 1.2944(7) 0.5271(4) 0.052(3) Uani 1 2 d DS TU P . . 
O10 O 0.5445(2) 1.3224(5) 0.5426(2) 0.0523(16) Uani 1 1 d D . . . . 
  
  
_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 O1 1.985(4) . ? 
Sc1 O10 2.066(6) 2_674 ? 
Sc1 O9 2.107(6) . ? 
Sc1 O4 2.117(6) . ? 
Sc1 O7 2.137(7) 6_554 ? 
Sc1 O2 2.157(9) . ? 
Sc1 Sc1 3.484(4) 4_655 ? 
Sc1 Sc2 3.4846(16) . ? 
Sc2 O1 2.084(8) . ? 
Sc2 O5 2.092(8) 4_655 ? 
Sc2 O5 2.092(8) . ? 
Sc2 O6 2.106(7) 6_554 ? 
Sc2 O6 2.106(7) 7_554 ? 
Sc2 O3 2.152(8) . ? 
O4 C1 1.268(9) . ? 
O5 C1 1.271(9) . ? 
C1 C2 1.428(11) . ? 
C2 C3 1.388(14) . ? 
C2 C7 1.407(13) . ? 
C3 C4 1.389(13) . ? 
C4 C5 1.348(14) . ? 
C5 C6 1.413(16) . ? 
C5 C8 1.515(16) . ? 
C6 C7 1.404(14) . ? 
C8 C21 1.381(14) . ? 
C8 C9 1.384(14) . ? 
C9 C10 1.362(15) . ? 
C9 C14 1.433(13) . ? 
C10 C11 1.370(15) . ? 
C11 C12 1.450(15) . ? 
C12 C13 1.367(15) . ? 
C13 C14 1.420(14) . ? 
C14 C15 1.415(15) . ? 
C15 C16 1.392(13) . ? 
C15 C25 1.513(15) . ? 
C16 C17 1.392(15) . ? 
C16 C21 1.426(13) . ? 
C17 C18 1.369(15) . ? 
C18 C19 1.400(15) . ? 
C19 C20 1.401(16) . ? 
C20 C21 1.413(15) . ? 
C22 C27 1.388(14) . ? 
C22 C23 1.392(13) . ? 
C22 C28 1.443(11) . ? 
C23 C24 1.384(13) . ? 
C24 C25 1.382(14) . ? 
C25 C26 1.410(13) . ? 
C26 C27 1.355(14) . ? 
C28 O7 1.267(9) . ? 
C28 O6 1.268(10) . ? 
O9 C29 1.264(7) . ? 
C29 C30 1.427(12) . ? 
C30 C31 1.390(18) . ? 
C30 C35 1.403(17) . ? 
C31 C32 1.393(16) . ? 
C32 C33 1.334(18) . ? 
C33 C34 1.435(19) . ? 
C33 C36 1.521(17) . ? 
C34 C35 1.412(17) . ? 
C36 C37 1.379(16) . ? 
C36 C49 1.384(17) . ? 
C37 C38 1.351(17) . ? 
C37 C42 1.444(16) . ? 
C38 C39 1.361(18) . ? 
C39 C40 1.450(18) . ? 
C40 C41 1.362(18) . ? 
C41 C42 1.422(17) . ? 
C42 C43 1.415(17) . ? 
C43 C44 1.399(16) . ? 
C43 C53 1.516(16) . ? 
C44 C45 1.389(17) . ? 
C44 C49 1.424(15) . ? 
C45 C46 1.371(18) . ? 
C46 C47 1.389(17) . ? 
C47 C48 1.397(19) . ? 
C48 C49 1.422(17) . ? 
C50 C55 1.388(18) . ? 
C50 C51 1.394(17) . ? 
C50 C56 1.454(12) . ? 
C51 C52 1.386(16) . ? 
C52 C53 1.387(18) . ? 
C53 C54 1.405(17) . ? 
C54 C55 1.362(17) . ? 
C56 O10 1.266(7) . ? 
C56 O10 1.266(7) 4_655 ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 Sc1 O10 95.6(3) . 2_674 ? 
O1 Sc1 O9 88.7(3) . . ? 
O10 Sc1 O9 88.7(3) 2_674 . ? 
O1 Sc1 O4 91.5(3) . . ? 
O10 Sc1 O4 172.5(3) 2_674 . ? 
O9 Sc1 O4 89.0(3) . . ? 
O1 Sc1 O7 98.0(3) . 6_554 ? 
O10 Sc1 O7 90.4(3) 2_674 6_554 ? 
O9 Sc1 O7 173.2(3) . 6_554 ? 
O4 Sc1 O7 91.0(3) . 6_554 ? 
O1 Sc1 O2 174.3(3) . . ? 
O10 Sc1 O2 87.3(3) 2_674 . ? 
O9 Sc1 O2 86.3(3) . . ? 
O4 Sc1 O2 85.4(3) . . ? 
O7 Sc1 O2 86.9(3) 6_554 . ? 
O1 Sc1 Sc1 28.6(2) . 4_655 ? 
O10 Sc1 Sc1 72.05(17) 2_674 4_655 ? 
O9 Sc1 Sc1 72.53(18) . 4_655 ? 
O4 Sc1 Sc1 114.0(2) . 4_655 ? 
O7 Sc1 Sc1 113.5(2) 6_554 4_655 ? 
O2 Sc1 Sc1 150.3(2) . 4_655 ? 
O1 Sc1 Sc2 31.9(2) . . ? 
O10 Sc1 Sc2 115.18(19) 2_674 . ? 
O9 Sc1 Sc2 113.01(18) . . ? 
O4 Sc1 Sc2 72.3(2) . . ? 
O7 Sc1 Sc2 73.39(19) 6_554 . ? 
O2 Sc1 Sc2 149.6(2) . . ? 
Sc1 Sc1 Sc2 60.01(4) 4_655 . ? 
O1 Sc2 O5 89.9(3) . 4_655 ? 
O1 Sc2 O5 89.9(3) . . ? 
O5 Sc2 O5 85.4(5) 4_655 . ? 
O1 Sc2 O6 96.1(2) . 6_554 ? 
O5 Sc2 O6 172.6(3) 4_655 6_554 ? 
O5 Sc2 O6 90.2(4) . 6_554 ? 
O1 Sc2 O6 96.1(2) . 7_554 ? 
O5 Sc2 O6 90.2(4) 4_655 7_554 ? 
O5 Sc2 O6 172.6(3) . 7_554 ? 
O6 Sc2 O6 93.5(5) 6_554 7_554 ? 
O1 Sc2 O3 175.4(3) . . ? 
O5 Sc2 O3 86.8(3) 4_655 . ? 
O5 Sc2 O3 86.8(3) . . ? 
O6 Sc2 O3 87.0(3) 6_554 . ? 
O6 Sc2 O3 87.0(3) 7_554 . ? 
O1 Sc2 Sc1 30.25(5) . 4_655 ? 
O5 Sc2 Sc1 72.8(2) 4_655 4_655 ? 
O5 Sc2 Sc1 112.5(2) . 4_655 ? 
O6 Sc2 Sc1 114.4(2) 6_554 4_655 ? 
O6 Sc2 Sc1 71.7(2) 7_554 4_655 ? 
O3 Sc2 Sc1 150.00(4) . 4_655 ? 
O1 Sc2 Sc1 30.25(5) . . ? 
O5 Sc2 Sc1 112.5(2) 4_655 . ? 
O5 Sc2 Sc1 72.8(2) . . ? 
O6 Sc2 Sc1 71.7(2) 6_554 . ? 
O6 Sc2 Sc1 114.4(2) 7_554 . ? 
O3 Sc2 Sc1 150.00(4) . . ? 
Sc1 Sc2 Sc1 59.99(7) 4_655 . ? 
Sc1 O1 Sc1 122.7(5) . 4_655 ? 
Sc1 O1 Sc2 117.8(2) . . ? 
Sc1 O1 Sc2 117.8(2) 4_655 . ? 
C1 O4 Sc1 135.5(6) . . ? 
C1 O5 Sc2 136.2(6) . . ? 
O4 C1 O5 122.3(8) . . ? 
O4 C1 C2 116.8(8) . . ? 
O5 C1 C2 120.7(8) . . ? 
C3 C2 C7 117.5(10) . . ? 
C3 C2 C1 121.6(10) . . ? 
C7 C2 C1 120.7(10) . . ? 
C2 C3 C4 119.0(11) . . ? 
C5 C4 C3 126.2(12) . . ? 
C4 C5 C6 114.8(11) . . ? 
C4 C5 C8 120.6(12) . . ? 
C6 C5 C8 124.6(11) . . ? 
C7 C6 C5 121.6(12) . . ? 
C6 C7 C2 120.7(12) . . ? 
C21 C8 C9 126.0(12) . . ? 
C21 C8 C5 119.7(12) . . ? 
C9 C8 C5 113.5(12) . . ? 
C10 C9 C8 125.3(12) . . ? 
C10 C9 C14 117.1(11) . . ? 
C8 C9 C14 116.7(12) . . ? 
C9 C10 C11 125.0(13) . . ? 
C10 C11 C12 115.3(15) . . ? 
C13 C12 C11 121.6(14) . . ? 
C12 C13 C14 119.0(13) . . ? 
C15 C14 C13 120.1(12) . . ? 
C15 C14 C9 118.5(11) . . ? 
C13 C14 C9 119.8(12) . . ? 
C16 C15 C14 121.2(11) . . ? 
C16 C15 C25 118.6(11) . . ? 
C14 C15 C25 119.9(11) . . ? 
C17 C16 C15 121.1(12) . . ? 
C17 C16 C21 117.6(12) . . ? 
C15 C16 C21 120.1(12) . . ? 
C18 C17 C16 121.5(14) . . ? 
C17 C18 C19 119.5(15) . . ? 
C18 C19 C20 120.7(15) . . ? 
C19 C20 C21 117.8(13) . . ? 
C8 C21 C20 122.7(12) . . ? 
C8 C21 C16 116.0(12) . . ? 
C20 C21 C16 120.5(12) . . ? 
C27 C22 C23 118.8(9) . . ? 
C27 C22 C28 121.1(9) . . ? 
C23 C22 C28 120.1(10) . . ? 
C24 C23 C22 120.0(11) . . ? 
C25 C24 C23 120.7(11) . . ? 
C24 C25 C26 118.7(10) . . ? 
C24 C25 C15 118.7(10) . . ? 
C26 C25 C15 121.3(11) . . ? 
C27 C26 C25 120.1(12) . . ? 
C26 C27 C22 121.5(11) . . ? 
O7 C28 O6 121.7(8) . . ? 
O7 C28 C22 119.0(8) . . ? 
O6 C28 C22 118.8(8) . . ? 
C28 O6 Sc2 138.6(6) . 6 ? 
C28 O7 Sc1 134.3(6) . 6 ? 
C29 O9 Sc1 136.1(5) . . ? 
O9 C29 O9 122.7(8) . 4_655 ? 
O9 C29 C30 122.3(9) . . ? 
O9 C29 C30 114.7(10) 4_655 . ? 
C31 C30 C35 116.9(11) . . ? 
C31 C30 C29 122.1(14) . . ? 
C35 C30 C29 121.0(14) . . ? 
C30 C31 C32 118.4(14) . . ? 
C33 C32 C31 127.8(16) . . ? 
C32 C33 C34 112.6(13) . . ? 
C32 C33 C36 122.2(15) . . ? 
C34 C33 C36 123.8(13) . . ? 
C35 C34 C33 121.4(15) . . ? 
C30 C35 C34 121.3(15) . . ? 
C37 C36 C49 124.8(13) . . ? 
C37 C36 C33 113.2(13) . . ? 
C49 C36 C33 119.3(13) . . ? 
C38 C37 C36 126.4(13) . . ? 
C38 C37 C42 116.2(13) . . ? 
C36 C37 C42 117.3(13) . . ? 
C37 C38 C39 127.1(15) . . ? 
C38 C39 C40 115.5(16) . . ? 
C41 C40 C39 121.7(16) . . ? 
C40 C41 C42 119.1(14) . . ? 
C43 C42 C41 119.6(14) . . ? 
C43 C42 C37 119.1(13) . . ? 
C41 C42 C37 119.8(13) . . ? 
C44 C43 C42 119.7(12) . . ? 
C44 C43 C53 117.9(13) . . ? 
C42 C43 C53 120.9(13) . . ? 
C45 C44 C43 120.6(12) . . ? 
C45 C44 C49 118.4(13) . . ? 
C43 C44 C49 120.9(13) . . ? 
C46 C45 C44 121.4(15) . . ? 
C45 C46 C47 120.1(17) . . ? 
C46 C47 C48 121.9(17) . . ? 
C47 C48 C49 117.1(14) . . ? 
C36 C49 C48 121.6(14) . . ? 
C36 C49 C44 116.8(13) . . ? 
C48 C49 C44 120.8(13) . . ? 
C55 C50 C51 118.2(11) . . ? 
C55 C50 C56 121.4(13) . . ? 
C51 C50 C56 120.3(14) . . ? 
C52 C51 C50 120.3(15) . . ? 
C51 C52 C53 120.8(14) . . ? 
C52 C53 C54 118.7(12) . . ? 
C52 C53 C43 118.4(14) . . ? 
C54 C53 C43 122.9(15) . . ? 
C55 C54 C53 119.9(15) . . ? 
C54 C55 C50 122.0(14) . . ? 
O10 C56 O10 121.7(9) . 4_655 ? 
O10 C56 C50 119.4(9) . . ? 
O10 C56 C50 118.9(9) 4_655 . ? 
C56 O10 Sc1 136.3(5) . 2_675 ? 
  
_refine_diff_density_max    0.425 
_refine_diff_density_min   -0.527 
_refine_diff_density_rms    0.062 
  
  
  
  




