# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mc4wh_0m
_database_code_depnum_ccdc_archive 'CCDC 1852104'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H30 I Sc'
_chemical_formula_weight         442.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5926(3)
_cell_length_b                   14.2494(4)
_cell_length_c                   16.9748(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.5174(5)
_cell_angle_gamma                90
_cell_volume                     2028.98(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      31.46

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   0.694
_exptl_transmission_factor_max   0.768
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    1.880
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46548
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5933
_reflns_number_gt                5407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+2.0619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5933
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_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 0.37015(3) 0.79946(2) 0.16956(2) 0.01116(6) Uani 1 1 d . . . . .
I1 I 0.65407(2) 0.69592(2) 0.21936(2) 0.02495(4) Uani 1 1 d . . . . .
C1A C 0.16303(19) 0.69096(11) 0.09440(10) 0.0158(3) Uani 1 1 d . . . . .
C2A C 0.11593(18) 0.78321(11) 0.06766(9) 0.0133(3) Uani 1 1 d . . . . .
C3A C 0.23332(19) 0.81979(11) 0.02815(9) 0.0138(3) Uani 1 1 d . . . . .
C4A C 0.35021(19) 0.74863(12) 0.02891(9) 0.0160(3) Uani 1 1 d . . . . .
C5A C 0.3055(2) 0.66876(11) 0.06859(10) 0.0173(3) Uani 1 1 d . . . . .
C6A C 0.0667(2) 0.62391(14) 0.13290(12) 0.0263(4) Uani 1 1 d . . . . .
H6A H -0.0084 0.5900 0.0908 0.039 Uiso 1 1 calc R U . . .
H6B H 0.0076 0.6590 0.1665 0.039 Uiso 1 1 calc R U . . .
H6C H 0.1382 0.5790 0.1665 0.039 Uiso 1 1 calc R U . . .
C7A C -0.04679(19) 0.82265(13) 0.06638(11) 0.0208(3) Uani 1 1 d . . . . .
H7A H -0.0516 0.8879 0.0478 0.031 Uiso 1 1 calc R U . . .
H7B H -0.0677 0.8203 0.1209 0.031 Uiso 1 1 calc R U . . .
H7C H -0.1273 0.7855 0.0296 0.031 Uiso 1 1 calc R U . . .
C8A C 0.2263(2) 0.90974(12) -0.01828(10) 0.0206(3) Uani 1 1 d . . . . .
H8A H 0.3312 0.9401 -0.0058 0.031 Uiso 1 1 calc R U . . .
H8B H 0.1471 0.9516 -0.0032 0.031 Uiso 1 1 calc R U . . .
H8C H 0.1962 0.8964 -0.0762 0.031 Uiso 1 1 calc R U . . .
C9A C 0.4888(2) 0.75663(16) -0.01162(12) 0.0279(4) Uani 1 1 d . . . . .
H9A H 0.4500 0.7537 -0.0703 0.042 Uiso 1 1 calc R U . . .
H9B H 0.5633 0.7049 0.0060 0.042 Uiso 1 1 calc R U . . .
H9C H 0.5434 0.8165 0.0030 0.042 Uiso 1 1 calc R U . . .
C10A C 0.3785(3) 0.57242(13) 0.07251(14) 0.0310(4) Uani 1 1 d . . . . .
H10A H 0.3758 0.5434 0.1246 0.047 Uiso 1 1 calc R U . . .
H10B H 0.4893 0.5775 0.0668 0.047 Uiso 1 1 calc R U . . .
H10C H 0.3180 0.5336 0.0287 0.047 Uiso 1 1 calc R U . . .
C1B C 0.25094(19) 0.87913(12) 0.27049(10) 0.0166(3) Uani 1 1 d . . . . .
C2B C 0.4117(2) 0.85977(12) 0.30894(10) 0.0177(3) Uani 1 1 d . . . . .
C3B C 0.51224(19) 0.91423(12) 0.27108(10) 0.0176(3) Uani 1 1 d . . . . .
C4B C 0.4142(2) 0.96623(11) 0.20813(10) 0.0162(3) Uani 1 1 d . . . . .
C5B C 0.25249(19) 0.94713(11) 0.20962(9) 0.0156(3) Uani 1 1 d . . . . .
C6B C 0.1079(2) 0.84030(15) 0.29726(13) 0.0295(4) Uani 1 1 d . . . . .
H6D H 0.1244 0.7734 0.3098 0.044 Uiso 1 1 calc R U . . .
H6E H 0.0128 0.8482 0.2539 0.044 Uiso 1 1 calc R U . . .
H6F H 0.0932 0.8740 0.3455 0.044 Uiso 1 1 calc R U . . .
C7B C 0.4650(3) 0.79961(15) 0.38243(12) 0.0338(5) Uani 1 1 d . . . . .
H7D H 0.5763 0.7809 0.3866 0.051 Uiso 1 1 calc R U . . .
H7E H 0.3977 0.7435 0.3780 0.051 Uiso 1 1 calc R U . . .
H7F H 0.4559 0.8352 0.4306 0.051 Uiso 1 1 calc R U . . .
C8B C 0.6896(2) 0.92719(15) 0.29858(15) 0.0342(5) Uani 1 1 d . . . . .
H8D H 0.7376 0.9326 0.2514 0.051 Uiso 1 1 calc R U . . .
H8E H 0.7353 0.8730 0.3311 0.051 Uiso 1 1 calc R U . . .
H8F H 0.7113 0.9844 0.3311 0.051 Uiso 1 1 calc R U . . .
C9B C 0.4706(3) 1.03933(14) 0.15670(12) 0.0296(4) Uani 1 1 d . . . . .
H9D H 0.5002 1.0965 0.1885 0.044 Uiso 1 1 calc R U . . .
H9E H 0.3849 1.0536 0.1099 0.044 Uiso 1 1 calc R U . . .
H9F H 0.5635 1.0155 0.1382 0.044 Uiso 1 1 calc R U . . .
C10B C 0.1130(2) 1.00561(14) 0.16847(13) 0.0305(4) Uani 1 1 d . . . . .
H10D H 0.1141 1.0656 0.1969 0.046 Uiso 1 1 calc R U . . .
H10E H 0.0137 0.9721 0.1692 0.046 Uiso 1 1 calc R U . . .
H10F H 0.1203 1.0173 0.1125 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 C3A 2.4505(16) . ?
Sc1 C1B 2.4564(16) . ?
Sc1 C4A 2.4651(16) . ?
Sc1 C2B 2.4694(16) . ?
Sc1 C4B 2.4721(16) . ?
Sc1 C2A 2.4858(15) . ?
Sc1 C1A 2.4902(16) . ?
Sc1 C5B 2.4921(15) . ?
Sc1 C3B 2.4946(16) . ?
Sc1 C5A 2.5104(16) . ?
Sc1 I1 2.8194(3) . ?
C1A C2A 1.421(2) . ?
C1A C5A 1.422(2) . ?
C1A C6A 1.503(2) . ?
C2A C3A 1.426(2) . ?
C2A C7A 1.503(2) . ?
C3A C4A 1.425(2) . ?
C3A C8A 1.499(2) . ?
C4A C5A 1.417(2) . ?
C4A C9A 1.503(2) . ?
C5A C10A 1.505(2) . ?
C6A H6A 0.9800 . ?
C6A H6B 0.9800 . ?
C6A H6C 0.9800 . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C1B C5B 1.419(2) . ?
C1B C2B 1.421(2) . ?
C1B C6B 1.505(2) . ?
C2B C3B 1.415(2) . ?
C2B C7B 1.501(2) . ?
C3B C4B 1.418(2) . ?
C3B C8B 1.505(2) . ?
C4B C5B 1.421(2) . ?
C4B C9B 1.505(2) . ?
C5B C10B 1.502(2) . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 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
C3A Sc1 C1B 116.39(6) . . ?
C3A Sc1 C4A 33.71(5) . . ?
C1B Sc1 C4A 149.24(6) . . ?
C3A Sc1 C2B 146.77(6) . . ?
C1B Sc1 C2B 33.54(6) . . ?
C4A Sc1 C2B 174.56(6) . . ?
C3A Sc1 C4B 99.16(5) . . ?
C1B Sc1 C4B 55.53(5) . . ?
C4A Sc1 C4B 120.90(5) . . ?
C2B Sc1 C4B 55.23(5) . . ?
C3A Sc1 C2A 33.56(5) . . ?
C1B Sc1 C2A 95.28(5) . . ?
C4A Sc1 C2A 55.43(5) . . ?
C2B Sc1 C2A 128.46(6) . . ?
C4B Sc1 C2A 109.56(5) . . ?
C3A Sc1 C1A 55.50(5) . . ?
C1B Sc1 C1A 106.53(6) . . ?
C4A Sc1 C1A 55.21(5) . . ?
C2B Sc1 C1A 130.23(6) . . ?
C4B Sc1 C1A 141.61(6) . . ?
C2A Sc1 C1A 33.18(5) . . ?
C3A Sc1 C5B 91.75(5) . . ?
C1B Sc1 C5B 33.31(5) . . ?
C4A Sc1 C5B 124.42(5) . . ?
C2B Sc1 C5B 55.09(5) . . ?
C4B Sc1 C5B 33.27(5) . . ?
C2A Sc1 C5B 85.48(5) . . ?
C1A Sc1 C5B 112.14(5) . . ?
C3A Sc1 C3B 131.17(6) . . ?
C1B Sc1 C3B 55.31(5) . . ?
C4A Sc1 C3B 141.50(6) . . ?
C2B Sc1 C3B 33.12(6) . . ?
C4B Sc1 C3B 33.17(5) . . ?
C2A Sc1 C3B 140.04(5) . . ?
C1A Sc1 C3B 161.69(6) . . ?
C5B Sc1 C3B 54.88(5) . . ?
C3A Sc1 C5A 55.30(5) . . ?
C1B Sc1 C5A 139.02(6) . . ?
C4A Sc1 C5A 33.09(5) . . ?
C2B Sc1 C5A 151.28(6) . . ?
C4B Sc1 C5A 153.19(5) . . ?
C2A Sc1 C5A 54.88(5) . . ?
C1A Sc1 C5A 33.04(5) . . ?
C5B Sc1 C5A 140.34(5) . . ?
C3B Sc1 C5A 163.91(6) . . ?
C3A Sc1 I1 123.77(4) . . ?
C1B Sc1 I1 119.82(4) . . ?
C4A Sc1 I1 90.61(4) . . ?
C2B Sc1 I1 87.63(4) . . ?
C4B Sc1 I1 110.54(4) . . ?
C2A Sc1 I1 137.11(4) . . ?
C1A Sc1 I1 107.73(4) . . ?
C5B Sc1 I1 137.38(4) . . ?
C3B Sc1 I1 82.75(4) . . ?
C5A Sc1 I1 82.28(4) . . ?
C2A C1A C5A 108.19(14) . . ?
C2A C1A C6A 125.56(15) . . ?
C5A C1A C6A 125.75(16) . . ?
C2A C1A Sc1 73.24(9) . . ?
C5A C1A Sc1 74.26(9) . . ?
C6A C1A Sc1 124.86(12) . . ?
C1A C2A C3A 107.88(14) . . ?
C1A C2A C7A 123.40(14) . . ?
C3A C2A C7A 127.41(15) . . ?
C1A C2A Sc1 73.58(9) . . ?
C3A C2A Sc1 71.86(9) . . ?
C7A C2A Sc1 130.53(11) . . ?
C4A C3A C2A 107.74(14) . . ?
C4A C3A C8A 124.12(14) . . ?
C2A C3A C8A 127.46(15) . . ?
C4A C3A Sc1 73.71(9) . . ?
C2A C3A Sc1 74.58(9) . . ?
C8A C3A Sc1 124.90(11) . . ?
C5A C4A C3A 108.20(14) . . ?
C5A C4A C9A 127.01(16) . . ?
C3A C4A C9A 124.64(16) . . ?
C5A C4A Sc1 75.21(9) . . ?
C3A C4A Sc1 72.58(9) . . ?
C9A C4A Sc1 121.69(12) . . ?
C4A C5A C1A 107.94(14) . . ?
C4A C5A C10A 126.86(16) . . ?
C1A C5A C10A 124.61(16) . . ?
C4A C5A Sc1 71.70(9) . . ?
C1A C5A Sc1 72.70(9) . . ?
C10A C5A Sc1 128.17(12) . . ?
C1A C6A H6A 109.5 . . ?
C1A C6A H6B 109.5 . . ?
H6A C6A H6B 109.5 . . ?
C1A C6A H6C 109.5 . . ?
H6A C6A H6C 109.5 . . ?
H6B C6A H6C 109.5 . . ?
C2A C7A H7A 109.5 . . ?
C2A C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
C2A C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
C3A C8A H8A 109.5 . . ?
C3A C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C3A C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C4A C9A H9A 109.5 . . ?
C4A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C4A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C5B C1B C2B 107.78(14) . . ?
C5B C1B C6B 127.45(16) . . ?
C2B C1B C6B 124.48(16) . . ?
C5B C1B Sc1 74.73(9) . . ?
C2B C1B Sc1 73.73(9) . . ?
C6B C1B Sc1 122.14(11) . . ?
C3B C2B C1B 108.25(14) . . ?
C3B C2B C7B 125.76(17) . . ?
C1B C2B C7B 125.71(17) . . ?
C3B C2B Sc1 74.42(9) . . ?
C1B C2B Sc1 72.73(9) . . ?
C7B C2B Sc1 123.52(12) . . ?
C2B C3B C4B 107.90(14) . . ?
C2B C3B C8B 127.08(17) . . ?
C4B C3B C8B 124.47(17) . . ?
C2B C3B Sc1 72.46(9) . . ?
C4B C3B Sc1 72.54(9) . . ?
C8B C3B Sc1 127.27(12) . . ?
C3B C4B C5B 108.06(14) . . ?
C3B C4B C9B 125.81(16) . . ?
C5B C4B C9B 125.59(16) . . ?
C3B C4B Sc1 74.28(9) . . ?
C5B C4B Sc1 74.14(9) . . ?
C9B C4B Sc1 124.17(12) . . ?
C1B C5B C4B 107.90(14) . . ?
C1B C5B C10B 125.83(16) . . ?
C4B C5B C10B 124.74(16) . . ?
C1B C5B Sc1 71.96(9) . . ?
C4B C5B Sc1 72.59(9) . . ?
C10B C5B Sc1 132.19(11) . . ?
C1B C6B H6D 109.5 . . ?
C1B C6B H6E 109.5 . . ?
H6D C6B H6E 109.5 . . ?
C1B C6B H6F 109.5 . . ?
H6D C6B H6F 109.5 . . ?
H6E C6B H6F 109.5 . . ?
C2B C7B H7D 109.5 . . ?
C2B C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
C2B C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C3B C8B H8D 109.5 . . ?
C3B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C3B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C4B C9B H9D 109.5 . . ?
C4B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C4B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 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
C5A C1A C2A C3A -2.46(18) . . . . ?
C6A C1A C2A C3A -174.63(16) . . . . ?
Sc1 C1A C2A C3A 64.14(11) . . . . ?
C5A C1A C2A C7A 165.29(15) . . . . ?
C6A C1A C2A C7A -6.9(3) . . . . ?
Sc1 C1A C2A C7A -128.11(15) . . . . ?
C5A C1A C2A Sc1 -66.60(11) . . . . ?
C6A C1A C2A Sc1 121.23(17) . . . . ?
C1A C2A C3A C4A 1.53(17) . . . . ?
C7A C2A C3A C4A -165.58(15) . . . . ?
Sc1 C2A C3A C4A 66.81(11) . . . . ?
C1A C2A C3A C8A 172.28(15) . . . . ?
C7A C2A C3A C8A 5.2(3) . . . . ?
Sc1 C2A C3A C8A -122.44(16) . . . . ?
C1A C2A C3A Sc1 -65.28(11) . . . . ?
C7A C2A C3A Sc1 127.61(16) . . . . ?
C2A C3A C4A C5A -0.03(18) . . . . ?
C8A C3A C4A C5A -171.16(15) . . . . ?
Sc1 C3A C4A C5A 67.37(12) . . . . ?
C2A C3A C4A C9A 175.70(16) . . . . ?
C8A C3A C4A C9A 4.6(3) . . . . ?
Sc1 C3A C4A C9A -116.90(17) . . . . ?
C2A C3A C4A Sc1 -67.40(11) . . . . ?
C8A C3A C4A Sc1 121.47(15) . . . . ?
C3A C4A C5A C1A -1.49(18) . . . . ?
C9A C4A C5A C1A -177.09(16) . . . . ?
Sc1 C4A C5A C1A 64.14(11) . . . . ?
C3A C4A C5A C10A 169.93(17) . . . . ?
C9A C4A C5A C10A -5.7(3) . . . . ?
Sc1 C4A C5A C10A -124.45(18) . . . . ?
C3A C4A C5A Sc1 -65.63(11) . . . . ?
C9A C4A C5A Sc1 118.78(18) . . . . ?
C2A C1A C5A C4A 2.44(18) . . . . ?
C6A C1A C5A C4A 174.60(16) . . . . ?
Sc1 C1A C5A C4A -63.48(11) . . . . ?
C2A C1A C5A C10A -169.21(16) . . . . ?
C6A C1A C5A C10A 2.9(3) . . . . ?
Sc1 C1A C5A C10A 124.86(17) . . . . ?
C2A C1A C5A Sc1 65.93(11) . . . . ?
C6A C1A C5A Sc1 -121.92(17) . . . . ?
C5B C1B C2B C3B -1.05(18) . . . . ?
C6B C1B C2B C3B -175.34(16) . . . . ?
Sc1 C1B C2B C3B 66.50(12) . . . . ?
C5B C1B C2B C7B 173.19(16) . . . . ?
C6B C1B C2B C7B -1.1(3) . . . . ?
Sc1 C1B C2B C7B -119.26(17) . . . . ?
C5B C1B C2B Sc1 -67.56(11) . . . . ?
C6B C1B C2B Sc1 118.16(16) . . . . ?
C1B C2B C3B C4B -1.02(19) . . . . ?
C7B C2B C3B C4B -175.26(17) . . . . ?
Sc1 C2B C3B C4B 64.36(11) . . . . ?
C1B C2B C3B C8B 170.75(17) . . . . ?
C7B C2B C3B C8B -3.5(3) . . . . ?
Sc1 C2B C3B C8B -123.87(18) . . . . ?
C1B C2B C3B Sc1 -65.39(11) . . . . ?
C7B C2B C3B Sc1 120.38(18) . . . . ?
C2B C3B C4B C5B 2.71(18) . . . . ?
C8B C3B C4B C5B -169.33(16) . . . . ?
Sc1 C3B C4B C5B 67.02(11) . . . . ?
C2B C3B C4B C9B 174.60(16) . . . . ?
C8B C3B C4B C9B 2.6(3) . . . . ?
Sc1 C3B C4B C9B -121.09(17) . . . . ?
C2B C3B C4B Sc1 -64.31(12) . . . . ?
C8B C3B C4B Sc1 123.65(17) . . . . ?
C2B C1B C5B C4B 2.72(18) . . . . ?
C6B C1B C5B C4B 176.78(16) . . . . ?
Sc1 C1B C5B C4B -64.17(11) . . . . ?
C2B C1B C5B C10B -163.62(16) . . . . ?
C6B C1B C5B C10B 10.4(3) . . . . ?
Sc1 C1B C5B C10B 129.49(16) . . . . ?
C2B C1B C5B Sc1 66.89(11) . . . . ?
C6B C1B C5B Sc1 -119.05(17) . . . . ?
C3B C4B C5B C1B -3.36(18) . . . . ?
C9B C4B C5B C1B -175.27(16) . . . . ?
Sc1 C4B C5B C1B 63.75(11) . . . . ?
C3B C4B C5B C10B 163.16(16) . . . . ?
C9B C4B C5B C10B -8.7(3) . . . . ?
Sc1 C4B C5B C10B -129.72(16) . . . . ?
C3B C4B C5B Sc1 -67.12(11) . . . . ?
C9B C4B C5B Sc1 120.97(17) . . . . ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mc8wh_0m
_database_code_depnum_ccdc_archive 'CCDC 1852106'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H30 F Sc'
_chemical_formula_weight         334.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.3988(6)
_cell_length_b                   14.3350(8)
_cell_length_c                   10.8986(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1780.85(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      31.23

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   0.878
_exptl_transmission_factor_max   0.942
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.418
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40102
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2728
_reflns_number_gt                2350
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+0.6858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2728
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.5000 0.33131(2) 0.2500 0.01202(9) Uani 1 2 d S T P . .
F1 F 0.5000 0.46576(8) 0.2500 0.0282(3) Uani 1 2 d S T P . .
C1 C 0.56457(10) 0.29272(8) 0.03931(10) 0.0137(2) Uani 1 1 d . . . . .
C2 C 0.58364(10) 0.20990(8) 0.10945(10) 0.0139(2) Uani 1 1 d . . . . .
C3 C 0.67051(10) 0.22976(8) 0.19931(10) 0.0139(2) Uani 1 1 d . . . . .
C4 C 0.70537(10) 0.32449(8) 0.18399(10) 0.0142(2) Uani 1 1 d . . . . .
C5 C 0.64248(10) 0.36265(8) 0.08342(10) 0.0135(2) Uani 1 1 d . . . . .
C6 C 0.48104(11) 0.30119(9) -0.06739(11) 0.0193(2) Uani 1 1 d . . . . .
H6A H 0.5011 0.2546 -0.1298 0.029 Uiso 1 1 calc R U . . .
H6B H 0.4871 0.3638 -0.1029 0.029 Uiso 1 1 calc R U . . .
H6C H 0.4006 0.2906 -0.0388 0.029 Uiso 1 1 calc R U . . .
C7 C 0.53550(11) 0.11537(8) 0.07687(11) 0.0181(2) Uani 1 1 d . . . . .
H7A H 0.5885 0.0846 0.0188 0.027 Uiso 1 1 calc R U . . .
H7B H 0.4579 0.1225 0.0393 0.027 Uiso 1 1 calc R U . . .
H7C H 0.5287 0.0774 0.1513 0.027 Uiso 1 1 calc R U . . .
C8 C 0.72743(11) 0.16121(8) 0.28501(12) 0.0186(2) Uani 1 1 d . . . . .
H8A H 0.6813 0.1036 0.2870 0.028 Uiso 1 1 calc R U . . .
H8B H 0.7311 0.1880 0.3676 0.028 Uiso 1 1 calc R U . . .
H8C H 0.8070 0.1474 0.2563 0.028 Uiso 1 1 calc R U . . .
C9 C 0.79555(11) 0.37559(9) 0.25944(12) 0.0204(2) Uani 1 1 d . . . . .
H9A H 0.8680 0.3822 0.2118 0.031 Uiso 1 1 calc R U . . .
H9B H 0.8118 0.3403 0.3345 0.031 Uiso 1 1 calc R U . . .
H9C H 0.7655 0.4375 0.2811 0.031 Uiso 1 1 calc R U . . .
C10 C 0.65917(11) 0.45967(8) 0.03455(11) 0.0183(2) Uani 1 1 d . . . . .
H10A H 0.6435 0.5050 0.0999 0.027 Uiso 1 1 calc R U . . .
H10B H 0.6048 0.4703 -0.0337 0.027 Uiso 1 1 calc R U . . .
H10C H 0.7400 0.4671 0.0056 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 F1 1.9274(12) . ?
Sc1 C4 2.4509(11) 3_655 ?
Sc1 C4 2.4509(11) . ?
Sc1 C1 2.4739(11) . ?
Sc1 C1 2.4739(11) 3_655 ?
Sc1 C5 2.4770(11) 3_655 ?
Sc1 C5 2.4770(11) . ?
Sc1 C3 2.4903(11) 3_655 ?
Sc1 C3 2.4903(11) . ?
Sc1 C2 2.5068(11) . ?
Sc1 C2 2.5068(11) 3_655 ?
C1 C5 1.4230(15) . ?
C1 C2 1.4286(15) . ?
C1 C6 1.5079(16) . ?
C2 C3 1.4214(15) . ?
C2 C7 1.5045(16) . ?
C3 C4 1.4247(16) . ?
C3 C8 1.5030(16) . ?
C4 C5 1.4193(15) . ?
C4 C9 1.5065(16) . ?
C5 C10 1.5014(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
F1 Sc1 C4 92.29(3) . 3_655 ?
F1 Sc1 C4 92.29(3) . . ?
C4 Sc1 C4 175.43(5) 3_655 . ?
F1 Sc1 C1 102.92(3) . . ?
C4 Sc1 C1 123.21(4) 3_655 . ?
C4 Sc1 C1 55.56(4) . . ?
F1 Sc1 C1 102.92(3) . 3_655 ?
C4 Sc1 C1 55.56(4) 3_655 3_655 ?
C4 Sc1 C1 123.21(4) . 3_655 ?
C1 Sc1 C1 154.16(5) . 3_655 ?
F1 Sc1 C5 79.55(3) . 3_655 ?
C4 Sc1 C5 33.47(4) 3_655 3_655 ?
C4 Sc1 C5 148.06(4) . 3_655 ?
C1 Sc1 C5 156.34(4) . 3_655 ?
C1 Sc1 C5 33.41(4) 3_655 3_655 ?
F1 Sc1 C5 79.55(3) . . ?
C4 Sc1 C5 148.06(4) 3_655 . ?
C4 Sc1 C5 33.47(4) . . ?
C1 Sc1 C5 33.41(4) . . ?
C1 Sc1 C5 156.34(4) 3_655 . ?
C5 Sc1 C5 159.10(5) 3_655 . ?
F1 Sc1 C3 125.77(3) . 3_655 ?
C4 Sc1 C3 33.50(4) 3_655 3_655 ?
C4 Sc1 C3 141.93(4) . 3_655 ?
C1 Sc1 C3 107.90(4) . 3_655 ?
C1 Sc1 C3 55.33(4) 3_655 3_655 ?
C5 Sc1 C3 55.37(4) 3_655 3_655 ?
C5 Sc1 C3 141.29(4) . 3_655 ?
F1 Sc1 C3 125.77(3) . . ?
C4 Sc1 C3 141.93(4) 3_655 . ?
C4 Sc1 C3 33.50(4) . . ?
C1 Sc1 C3 55.33(4) . . ?
C1 Sc1 C3 107.90(4) 3_655 . ?
C5 Sc1 C3 141.29(4) 3_655 . ?
C5 Sc1 C3 55.37(4) . . ?
C3 Sc1 C3 108.46(5) 3_655 . ?
F1 Sc1 C2 133.97(3) . . ?
C4 Sc1 C2 120.99(4) 3_655 . ?
C4 Sc1 C2 55.23(4) . . ?
C1 Sc1 C2 33.33(4) . . ?
C1 Sc1 C2 121.67(4) 3_655 . ?
C5 Sc1 C2 145.40(4) 3_655 . ?
C5 Sc1 C2 55.16(4) . . ?
C3 Sc1 C2 91.52(4) 3_655 . ?
C3 Sc1 C2 33.05(3) . . ?
F1 Sc1 C2 133.97(3) . 3_655 ?
C4 Sc1 C2 55.23(4) 3_655 3_655 ?
C4 Sc1 C2 120.99(4) . 3_655 ?
C1 Sc1 C2 121.67(4) . 3_655 ?
C1 Sc1 C2 33.33(4) 3_655 3_655 ?
C5 Sc1 C2 55.16(4) 3_655 3_655 ?
C5 Sc1 C2 145.40(4) . 3_655 ?
C3 Sc1 C2 33.05(3) 3_655 3_655 ?
C3 Sc1 C2 91.52(4) . 3_655 ?
C2 Sc1 C2 92.06(5) . 3_655 ?
C5 C1 C2 108.04(9) . . ?
C5 C1 C6 126.72(10) . . ?
C2 C1 C6 125.15(10) . . ?
C5 C1 Sc1 73.42(6) . . ?
C2 C1 Sc1 74.60(6) . . ?
C6 C1 Sc1 120.66(8) . . ?
C3 C2 C1 107.95(10) . . ?
C3 C2 C7 126.66(10) . . ?
C1 C2 C7 124.52(10) . . ?
C3 C2 Sc1 72.84(6) . . ?
C1 C2 Sc1 72.07(6) . . ?
C7 C2 Sc1 129.11(8) . . ?
C2 C3 C4 107.73(10) . . ?
C2 C3 C8 126.73(10) . . ?
C4 C3 C8 125.13(10) . . ?
C2 C3 Sc1 74.11(6) . . ?
C4 C3 Sc1 71.73(6) . . ?
C8 C3 Sc1 125.54(8) . . ?
C5 C4 C3 108.48(10) . . ?
C5 C4 C9 125.36(10) . . ?
C3 C4 C9 126.15(11) . . ?
C5 C4 Sc1 74.27(6) . . ?
C3 C4 Sc1 74.77(6) . . ?
C9 C4 Sc1 118.18(8) . . ?
C4 C5 C1 107.73(10) . . ?
C4 C5 C10 124.54(10) . . ?
C1 C5 C10 127.72(10) . . ?
C4 C5 Sc1 72.25(6) . . ?
C1 C5 Sc1 73.18(6) . . ?
C10 C5 Sc1 120.74(7) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
C5 C1 C2 C3 1.87(12) . . . . ?
C6 C1 C2 C3 178.59(10) . . . . ?
Sc1 C1 C2 C3 -64.48(8) . . . . ?
C5 C1 C2 C7 -168.04(10) . . . . ?
C6 C1 C2 C7 8.67(18) . . . . ?
Sc1 C1 C2 C7 125.60(11) . . . . ?
C5 C1 C2 Sc1 66.36(7) . . . . ?
C6 C1 C2 Sc1 -116.93(11) . . . . ?
C1 C2 C3 C4 -0.35(12) . . . . ?
C7 C2 C3 C4 169.29(11) . . . . ?
Sc1 C2 C3 C4 -64.33(8) . . . . ?
C1 C2 C3 C8 -173.23(11) . . . . ?
C7 C2 C3 C8 -3.59(18) . . . . ?
Sc1 C2 C3 C8 122.79(11) . . . . ?
C1 C2 C3 Sc1 63.98(8) . . . . ?
C7 C2 C3 Sc1 -126.38(11) . . . . ?
C2 C3 C4 C5 -1.31(12) . . . . ?
C8 C3 C4 C5 171.71(11) . . . . ?
Sc1 C3 C4 C5 -67.22(8) . . . . ?
C2 C3 C4 C9 179.93(11) . . . . ?
C8 C3 C4 C9 -7.05(18) . . . . ?
Sc1 C3 C4 C9 114.03(11) . . . . ?
C2 C3 C4 Sc1 65.91(8) . . . . ?
C8 C3 C4 Sc1 -121.07(11) . . . . ?
C3 C4 C5 C1 2.47(12) . . . . ?
C9 C4 C5 C1 -178.76(11) . . . . ?
Sc1 C4 C5 C1 -65.08(8) . . . . ?
C3 C4 C5 C10 -176.91(10) . . . . ?
C9 C4 C5 C10 1.86(18) . . . . ?
Sc1 C4 C5 C10 115.54(11) . . . . ?
C3 C4 C5 Sc1 67.55(8) . . . . ?
C9 C4 C5 Sc1 -113.69(11) . . . . ?
C2 C1 C5 C4 -2.67(12) . . . . ?
C6 C1 C5 C4 -179.32(11) . . . . ?
Sc1 C1 C5 C4 64.47(8) . . . . ?
C2 C1 C5 C10 176.68(10) . . . . ?
C6 C1 C5 C10 0.03(19) . . . . ?
Sc1 C1 C5 C10 -116.18(11) . . . . ?
C2 C1 C5 Sc1 -67.14(8) . . . . ?
C6 C1 C5 Sc1 116.21(11) . . . . ?

_refine_diff_density_max         1.077
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mc5wh_0m
_database_code_depnum_ccdc_archive 'CCDC 1852105'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H30 Br Sc'
_chemical_formula_weight         395.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9350(3)
_cell_length_b                   13.8389(5)
_cell_length_c                   15.7599(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.8039(6)
_cell_angle_gamma                90
_cell_volume                     1938.73(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      31.29

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   0.696
_exptl_transmission_factor_max   0.862
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    2.436
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44552
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5923
_reflns_number_gt                4954
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+1.2645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5923
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_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 0.64543(3) 0.23180(2) 0.91582(2) 0.01180(6) Uani 1 1 d . . . . .
Br1 Br 0.71004(2) 0.16338(2) 1.06766(2) 0.02320(6) Uani 1 1 d . . . . .
C1A C 0.70416(18) 0.06399(11) 0.87413(10) 0.0155(3) Uani 1 1 d . . . . .
C2A C 0.58644(17) 0.09745(11) 0.81352(10) 0.0147(3) Uani 1 1 d . . . . .
C3A C 0.64434(18) 0.17374(11) 0.76545(10) 0.0148(3) Uani 1 1 d . . . . .
C4A C 0.79690(18) 0.19022(12) 0.79884(10) 0.0153(3) Uani 1 1 d . . . . .
C5A C 0.83259(18) 0.12217(12) 0.86588(10) 0.0159(3) Uani 1 1 d . . . . .
C6A C 0.6974(2) -0.02396(12) 0.92927(11) 0.0209(3) Uani 1 1 d . . . . .
H6A H 0.5922 -0.0390 0.9363 0.031 Uiso 1 1 calc R U . . .
H6B H 0.7522 -0.0115 0.9852 0.031 Uiso 1 1 calc R U . . .
H6C H 0.7433 -0.0788 0.9023 0.031 Uiso 1 1 calc R U . . .
C7A C 0.4328(2) 0.05309(13) 0.79584(12) 0.0223(3) Uani 1 1 d . . . . .
H7A H 0.4376 -0.0012 0.7563 0.033 Uiso 1 1 calc R U . . .
H7B H 0.3622 0.1017 0.7703 0.033 Uiso 1 1 calc R U . . .
H7C H 0.3985 0.0299 0.8494 0.033 Uiso 1 1 calc R U . . .
C8A C 0.56557(19) 0.21368(13) 0.68432(10) 0.0189(3) Uani 1 1 d . . . . .
H8A H 0.6233 0.2682 0.6649 0.028 Uiso 1 1 calc R U . . .
H8B H 0.4648 0.2358 0.6946 0.028 Uiso 1 1 calc R U . . .
H8C H 0.5572 0.1632 0.6405 0.028 Uiso 1 1 calc R U . . .
C9A C 0.90653(19) 0.25900(14) 0.76544(12) 0.0216(3) Uani 1 1 d . . . . .
H9A H 0.9479 0.3017 0.8116 0.032 Uiso 1 1 calc R U . . .
H9B H 0.8550 0.2978 0.7193 0.032 Uiso 1 1 calc R U . . .
H9C H 0.9884 0.2225 0.7436 0.032 Uiso 1 1 calc R U . . .
C10A C 0.98468(19) 0.11005(14) 0.91537(12) 0.0235(4) Uani 1 1 d . . . . .
H10A H 1.0421 0.0609 0.8878 0.035 Uiso 1 1 calc R U . . .
H10B H 0.9719 0.0897 0.9738 0.035 Uiso 1 1 calc R U . . .
H10C H 1.0390 0.1717 0.9168 0.035 Uiso 1 1 calc R U . . .
C1B C 0.46193(19) 0.34180(12) 0.97022(11) 0.0179(3) Uani 1 1 d . . . . .
C2B C 0.6047(2) 0.38097(12) 0.99868(11) 0.0201(3) Uani 1 1 d . . . . .
C3B C 0.67489(19) 0.40884(12) 0.92573(12) 0.0202(3) Uani 1 1 d . . . . .
C4B C 0.57227(19) 0.39182(12) 0.85235(11) 0.0183(3) Uani 1 1 d . . . . .
C5B C 0.44166(18) 0.34833(11) 0.87972(11) 0.0161(3) Uani 1 1 d . . . . .
C6B C 0.3488(2) 0.30420(16) 1.02648(14) 0.0334(5) Uani 1 1 d . . . . .
H6D H 0.3737 0.2373 1.0427 0.050 Uiso 1 1 calc R U . . .
H6E H 0.2481 0.3065 0.9955 0.050 Uiso 1 1 calc R U . . .
H6F H 0.3510 0.3443 1.0779 0.050 Uiso 1 1 calc R U . . .
C7B C 0.6653(3) 0.40066(15) 1.08940(13) 0.0331(5) Uani 1 1 d . . . . .
H7D H 0.7754 0.3970 1.0946 0.050 Uiso 1 1 calc R U . . .
H7E H 0.6259 0.3524 1.1269 0.050 Uiso 1 1 calc R U . . .
H7F H 0.6342 0.4653 1.1059 0.050 Uiso 1 1 calc R U . . .
C8B C 0.8273(2) 0.45626(15) 0.92656(18) 0.0390(5) Uani 1 1 d . . . . .
H8D H 0.9054 0.4111 0.9498 0.058 Uiso 1 1 calc R U . . .
H8E H 0.8302 0.5144 0.9622 0.058 Uiso 1 1 calc R U . . .
H8F H 0.8451 0.4741 0.8683 0.058 Uiso 1 1 calc R U . . .
C9B C 0.5874(3) 0.43359(14) 0.76557(13) 0.0314(4) Uani 1 1 d . . . . .
H9D H 0.5767 0.5040 0.7677 0.047 Uiso 1 1 calc R U . . .
H9E H 0.5089 0.4068 0.7243 0.047 Uiso 1 1 calc R U . . .
H9F H 0.6865 0.4172 0.7481 0.047 Uiso 1 1 calc R U . . .
C10B C 0.2971(2) 0.32488(14) 0.82594(13) 0.0266(4) Uani 1 1 d . . . . .
H10D H 0.2655 0.2591 0.8386 0.040 Uiso 1 1 calc R U . . .
H10E H 0.3129 0.3296 0.7654 0.040 Uiso 1 1 calc R U . . .
H10F H 0.2189 0.3707 0.8388 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 C5A 2.4462(16) . ?
Sc1 C1B 2.4545(16) . ?
Sc1 C5B 2.4555(16) . ?
Sc1 C4A 2.4629(16) . ?
Sc1 C3B 2.4673(17) . ?
Sc1 C2A 2.4823(16) . ?
Sc1 C1A 2.4840(16) . ?
Sc1 C2B 2.4890(16) . ?
Sc1 C4B 2.4899(16) . ?
Sc1 C3A 2.5013(16) . ?
Sc1 Br1 2.5840(3) . ?
C1A C5A 1.418(2) . ?
C1A C2A 1.425(2) . ?
C1A C6A 1.500(2) . ?
C2A C3A 1.427(2) . ?
C2A C7A 1.504(2) . ?
C3A C4A 1.429(2) . ?
C3A C8A 1.501(2) . ?
C4A C5A 1.427(2) . ?
C4A C9A 1.499(2) . ?
C5A C10A 1.506(2) . ?
C6A H6A 0.9800 . ?
C6A H6B 0.9800 . ?
C6A H6C 0.9800 . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C1B C2B 1.417(2) . ?
C1B C5B 1.422(2) . ?
C1B C6B 1.503(2) . ?
C2B C3B 1.418(3) . ?
C2B C7B 1.502(3) . ?
C3B C4B 1.421(2) . ?
C3B C8B 1.510(3) . ?
C4B C5B 1.418(2) . ?
C4B C9B 1.503(2) . ?
C5B C10B 1.507(2) . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 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
C5A Sc1 C1B 178.26(6) . . ?
C5A Sc1 C5B 147.97(6) . . ?
C1B Sc1 C5B 33.68(5) . . ?
C5A Sc1 C4A 33.80(5) . . ?
C1B Sc1 C4A 147.50(6) . . ?
C5B Sc1 C4A 115.51(6) . . ?
C5A Sc1 C3B 124.35(6) . . ?
C1B Sc1 C3B 55.45(6) . . ?
C5B Sc1 C3B 55.55(6) . . ?
C4A Sc1 C3B 102.49(6) . . ?
C5A Sc1 C2A 55.50(5) . . ?
C1B Sc1 C2A 125.87(6) . . ?
C5B Sc1 C2A 103.75(5) . . ?
C4A Sc1 C2A 55.63(5) . . ?
C3B Sc1 C2A 143.05(6) . . ?
C5A Sc1 C1A 33.43(5) . . ?
C1B Sc1 C1A 147.00(6) . . ?
C5B Sc1 C1A 136.41(5) . . ?
C4A Sc1 C1A 55.72(5) . . ?
C3B Sc1 C1A 157.08(6) . . ?
C2A Sc1 C1A 33.34(5) . . ?
C5A Sc1 C2B 145.50(6) . . ?
C1B Sc1 C2B 33.29(6) . . ?
C5B Sc1 C2B 55.43(6) . . ?
C4A Sc1 C2B 134.99(6) . . ?
C3B Sc1 C2B 33.24(6) . . ?
C2A Sc1 C2B 158.32(6) . . ?
C1A Sc1 C2B 163.78(6) . . ?
C5A Sc1 C4B 125.64(6) . . ?
C1B Sc1 C4B 55.34(5) . . ?
C5B Sc1 C4B 33.32(5) . . ?
C4A Sc1 C4B 92.80(6) . . ?
C3B Sc1 C4B 33.31(6) . . ?
C2A Sc1 C4B 112.05(6) . . ?
C1A Sc1 C4B 141.18(6) . . ?
C2B Sc1 C4B 55.03(6) . . ?
C5A Sc1 C3A 55.48(5) . . ?
C1B Sc1 C3A 126.26(6) . . ?
C5B Sc1 C3A 93.42(5) . . ?
C4A Sc1 C3A 33.45(5) . . ?
C3B Sc1 C3A 111.66(6) . . ?
C2A Sc1 C3A 33.27(5) . . ?
C1A Sc1 C3A 55.23(5) . . ?
C2B Sc1 C3A 140.96(6) . . ?
C4B Sc1 C3A 85.95(5) . . ?
C5A Sc1 Br1 88.55(4) . . ?
C1B Sc1 Br1 89.90(4) . . ?
C5B Sc1 Br1 123.11(4) . . ?
C4A Sc1 Br1 121.29(4) . . ?
C3B Sc1 Br1 107.03(4) . . ?
C2A Sc1 Br1 109.87(4) . . ?
C1A Sc1 Br1 82.47(4) . . ?
C2B Sc1 Br1 81.30(4) . . ?
C4B Sc1 Br1 136.30(4) . . ?
C3A Sc1 Br1 137.63(4) . . ?
C5A C1A C2A 107.66(14) . . ?
C5A C1A C6A 126.43(15) . . ?
C2A C1A C6A 125.58(15) . . ?
C5A C1A Sc1 71.82(9) . . ?
C2A C1A Sc1 73.26(9) . . ?
C6A C1A Sc1 125.68(11) . . ?
C1A C2A C3A 108.29(14) . . ?
C1A C2A C7A 126.13(15) . . ?
C3A C2A C7A 125.24(14) . . ?
C1A C2A Sc1 73.39(9) . . ?
C3A C2A Sc1 74.10(9) . . ?
C7A C2A Sc1 123.77(11) . . ?
C2A C3A C4A 107.83(14) . . ?
C2A C3A C8A 124.11(14) . . ?
C4A C3A C8A 127.05(15) . . ?
C2A C3A Sc1 72.64(9) . . ?
C4A C3A Sc1 71.80(9) . . ?
C8A C3A Sc1 130.18(11) . . ?
C5A C4A C3A 107.50(14) . . ?
C5A C4A C9A 125.03(15) . . ?
C3A C4A C9A 127.22(15) . . ?
C5A C4A Sc1 72.46(9) . . ?
C3A C4A Sc1 74.75(9) . . ?
C9A C4A Sc1 122.86(11) . . ?
C1A C5A C4A 108.67(14) . . ?
C1A C5A C10A 125.82(15) . . ?
C4A C5A C10A 125.39(15) . . ?
C1A C5A Sc1 74.75(9) . . ?
C4A C5A Sc1 73.74(9) . . ?
C10A C5A Sc1 120.85(11) . . ?
C1A C6A H6A 109.5 . . ?
C1A C6A H6B 109.5 . . ?
H6A C6A H6B 109.5 . . ?
C1A C6A H6C 109.5 . . ?
H6A C6A H6C 109.5 . . ?
H6B C6A H6C 109.5 . . ?
C2A C7A H7A 109.5 . . ?
C2A C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
C2A C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
C3A C8A H8A 109.5 . . ?
C3A C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C3A C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C4A C9A H9A 109.5 . . ?
C4A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C4A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C2B C1B C5B 108.21(15) . . ?
C2B C1B C6B 125.68(17) . . ?
C5B C1B C6B 126.05(17) . . ?
C2B C1B Sc1 74.69(9) . . ?
C5B C1B Sc1 73.20(9) . . ?
C6B C1B Sc1 120.27(12) . . ?
C1B C2B C3B 107.77(15) . . ?
C1B C2B C7B 126.69(18) . . ?
C3B C2B C7B 125.19(18) . . ?
C1B C2B Sc1 72.02(9) . . ?
C3B C2B Sc1 72.54(9) . . ?
C7B C2B Sc1 126.31(12) . . ?
C2B C3B C4B 108.24(15) . . ?
C2B C3B C8B 125.69(18) . . ?
C4B C3B C8B 125.88(18) . . ?
C2B C3B Sc1 74.22(10) . . ?
C4B C3B Sc1 74.22(9) . . ?
C8B C3B Sc1 121.49(12) . . ?
C5B C4B C3B 107.81(15) . . ?
C5B C4B C9B 126.32(17) . . ?
C3B C4B C9B 124.51(17) . . ?
C5B C4B Sc1 72.01(9) . . ?
C3B C4B Sc1 72.47(9) . . ?
C9B C4B Sc1 131.55(12) . . ?
C4B C5B C1B 107.86(15) . . ?
C4B C5B C10B 127.24(16) . . ?
C1B C5B C10B 124.42(16) . . ?
C4B C5B Sc1 74.67(9) . . ?
C1B C5B Sc1 73.12(9) . . ?
C10B C5B Sc1 124.20(11) . . ?
C1B C6B H6D 109.5 . . ?
C1B C6B H6E 109.5 . . ?
H6D C6B H6E 109.5 . . ?
C1B C6B H6F 109.5 . . ?
H6D C6B H6F 109.5 . . ?
H6E C6B H6F 109.5 . . ?
C2B C7B H7D 109.5 . . ?
C2B C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
C2B C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C3B C8B H8D 109.5 . . ?
C3B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C3B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C4B C9B H9D 109.5 . . ?
C4B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C4B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 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
C5A C1A C2A C3A 2.39(18) . . . . ?
C6A C1A C2A C3A -171.30(15) . . . . ?
Sc1 C1A C2A C3A 66.44(11) . . . . ?
C5A C1A C2A C7A 175.91(16) . . . . ?
C6A C1A C2A C7A 2.2(3) . . . . ?
Sc1 C1A C2A C7A -120.03(16) . . . . ?
C5A C1A C2A Sc1 -64.05(11) . . . . ?
C6A C1A C2A Sc1 122.26(16) . . . . ?
C1A C2A C3A C4A -2.36(18) . . . . ?
C7A C2A C3A C4A -175.95(15) . . . . ?
Sc1 C2A C3A C4A 63.62(11) . . . . ?
C1A C2A C3A C8A 166.82(15) . . . . ?
C7A C2A C3A C8A -6.8(3) . . . . ?
Sc1 C2A C3A C8A -127.21(15) . . . . ?
C1A C2A C3A Sc1 -65.97(11) . . . . ?
C7A C2A C3A Sc1 120.43(16) . . . . ?
C2A C3A C4A C5A 1.41(18) . . . . ?
C8A C3A C4A C5A -167.35(15) . . . . ?
Sc1 C3A C4A C5A 65.58(11) . . . . ?
C2A C3A C4A C9A 175.89(16) . . . . ?
C8A C3A C4A C9A 7.1(3) . . . . ?
Sc1 C3A C4A C9A -119.95(17) . . . . ?
C2A C3A C4A Sc1 -64.17(11) . . . . ?
C8A C3A C4A Sc1 127.07(16) . . . . ?
C2A C1A C5A C4A -1.51(18) . . . . ?
C6A C1A C5A C4A 172.10(15) . . . . ?
Sc1 C1A C5A C4A -66.52(11) . . . . ?
C2A C1A C5A C10A -177.69(16) . . . . ?
C6A C1A C5A C10A -4.1(3) . . . . ?
Sc1 C1A C5A C10A 117.30(17) . . . . ?
C2A C1A C5A Sc1 65.00(11) . . . . ?
C6A C1A C5A Sc1 -121.38(16) . . . . ?
C3A C4A C5A C1A 0.06(18) . . . . ?
C9A C4A C5A C1A -174.56(15) . . . . ?
Sc1 C4A C5A C1A 67.18(11) . . . . ?
C3A C4A C5A C10A 176.26(15) . . . . ?
C9A C4A C5A C10A 1.6(3) . . . . ?
Sc1 C4A C5A C10A -116.62(16) . . . . ?
C3A C4A C5A Sc1 -67.12(11) . . . . ?
C9A C4A C5A Sc1 118.26(16) . . . . ?
C5B C1B C2B C3B -1.88(18) . . . . ?
C6B C1B C2B C3B -179.27(16) . . . . ?
Sc1 C1B C2B C3B 64.20(12) . . . . ?
C5B C1B C2B C7B 171.61(16) . . . . ?
C6B C1B C2B C7B -5.8(3) . . . . ?
Sc1 C1B C2B C7B -122.32(17) . . . . ?
C5B C1B C2B Sc1 -66.08(11) . . . . ?
C6B C1B C2B Sc1 116.54(17) . . . . ?
C1B C2B C3B C4B 3.15(19) . . . . ?
C7B C2B C3B C4B -170.46(16) . . . . ?
Sc1 C2B C3B C4B 67.00(11) . . . . ?
C1B C2B C3B C8B 178.42(17) . . . . ?
C7B C2B C3B C8B 4.8(3) . . . . ?
Sc1 C2B C3B C8B -117.73(18) . . . . ?
C1B C2B C3B Sc1 -63.85(11) . . . . ?
C7B C2B C3B Sc1 122.54(17) . . . . ?
C2B C3B C4B C5B -3.21(19) . . . . ?
C8B C3B C4B C5B -178.47(16) . . . . ?
Sc1 C3B C4B C5B 63.79(11) . . . . ?
C2B C3B C4B C9B 164.17(16) . . . . ?
C8B C3B C4B C9B -11.1(3) . . . . ?
Sc1 C3B C4B C9B -128.82(17) . . . . ?
C2B C3B C4B Sc1 -67.00(12) . . . . ?
C8B C3B C4B Sc1 117.74(18) . . . . ?
C3B C4B C5B C1B 2.04(18) . . . . ?
C9B C4B C5B C1B -165.06(16) . . . . ?
Sc1 C4B C5B C1B 66.13(11) . . . . ?
C3B C4B C5B C10B 174.32(16) . . . . ?
C9B C4B C5B C10B 7.2(3) . . . . ?
Sc1 C4B C5B C10B -121.58(17) . . . . ?
C3B C4B C5B Sc1 -64.09(11) . . . . ?
C9B C4B C5B Sc1 128.81(17) . . . . ?
C2B C1B C5B C4B -0.10(18) . . . . ?
C6B C1B C5B C4B 177.27(16) . . . . ?
Sc1 C1B C5B C4B -67.17(11) . . . . ?
C2B C1B C5B C10B -172.65(16) . . . . ?
C6B C1B C5B C10B 4.7(3) . . . . ?
Sc1 C1B C5B C10B 120.28(16) . . . . ?
C2B C1B C5B Sc1 67.07(11) . . . . ?
C6B C1B C5B Sc1 -115.56(17) . . . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mc10wh_0m
_database_code_depnum_ccdc_archive 'CCDC 1852107'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H30 Cl Sc'
_chemical_formula_weight         350.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.7408(8)
_cell_length_b                   21.3333(17)
_cell_length_c                   16.7347(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.1990(13)
_cell_angle_gamma                90
_cell_volume                     3834.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      29.35

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   0.854
_exptl_transmission_factor_max   0.942
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.139
_exptl_absorpt_coefficient_mu    0.519
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91793
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.547
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.002
_diffrn_measured_fraction_theta_full 1.002
_diffrn_reflns_Laue_measured_fraction_max 1.002
_diffrn_reflns_Laue_measured_fraction_full 1.002
_diffrn_reflns_point_group_measured_fraction_max 1.002
_diffrn_reflns_point_group_measured_fraction_full 1.002
_reflns_number_total             23372
_reflns_number_gt                19808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_max     1.002
_reflns_Friedel_fraction_full    1.002

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 4-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+1.7192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         23372
_refine_ls_number_parameters     836
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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 0.55561(9) 0.47536(4) 0.27176(5) 0.01693(18) Uani 1 1 d . . . . .
Cl1 Cl 0.62944(13) 0.52573(6) 0.15145(8) 0.0299(3) Uani 1 1 d . . . . .
C1A C 0.4120(5) 0.5646(2) 0.2758(4) 0.0275(11) Uani 1 1 d . . . . .
C2A C 0.3495(5) 0.5150(2) 0.2351(3) 0.0238(10) Uani 1 1 d . . . . .
C3A C 0.3292(5) 0.4663(2) 0.2918(3) 0.0197(9) Uani 1 1 d . . . . .
C4A C 0.3778(5) 0.4868(2) 0.3669(3) 0.0231(10) Uani 1 1 d . . . . .
C5A C 0.4323(5) 0.5464(2) 0.3555(4) 0.0266(11) Uani 1 1 d . . . . .
C6A C 0.4421(6) 0.6282(2) 0.2418(4) 0.0446(16) Uani 1 1 d . . . . .
H6A H 0.3784 0.6583 0.2584 0.067 Uiso 1 1 calc R U . . .
H6B H 0.4437 0.6257 0.1833 0.067 Uiso 1 1 calc R U . . .
H6C H 0.5237 0.6418 0.2615 0.067 Uiso 1 1 calc R U . . .
C7A C 0.3086(6) 0.5118(3) 0.1488(3) 0.0430(16) Uani 1 1 d . . . . .
H7A H 0.3514 0.4771 0.1222 0.065 Uiso 1 1 calc R U . . .
H7B H 0.3294 0.5513 0.1220 0.065 Uiso 1 1 calc R U . . .
H7C H 0.2184 0.5050 0.1462 0.065 Uiso 1 1 calc R U . . .
C8A C 0.2564(5) 0.4076(2) 0.2751(3) 0.0306(11) Uani 1 1 d . . . . .
H8A H 0.1688 0.4183 0.2660 0.046 Uiso 1 1 calc R U . . .
H8B H 0.2632 0.3791 0.3208 0.046 Uiso 1 1 calc R U . . .
H8C H 0.2899 0.3870 0.2274 0.046 Uiso 1 1 calc R U . . .
C9A C 0.3521(6) 0.4587(3) 0.4474(3) 0.0375(14) Uani 1 1 d . . . . .
H9A H 0.4295 0.4568 0.4784 0.056 Uiso 1 1 calc R U . . .
H9B H 0.3188 0.4162 0.4405 0.056 Uiso 1 1 calc R U . . .
H9C H 0.2911 0.4846 0.4757 0.056 Uiso 1 1 calc R U . . .
C10A C 0.4872(6) 0.5863(3) 0.4214(4) 0.0419(15) Uani 1 1 d . . . . .
H10A H 0.5490 0.6150 0.3988 0.063 Uiso 1 1 calc R U . . .
H10B H 0.5274 0.5592 0.4611 0.063 Uiso 1 1 calc R U . . .
H10C H 0.4209 0.6105 0.4470 0.063 Uiso 1 1 calc R U . . .
C1B C 0.7680(5) 0.4411(2) 0.3048(3) 0.0174(9) Uani 1 1 d . . . . .
C2B C 0.7282(5) 0.4022(2) 0.2396(3) 0.0194(10) Uani 1 1 d . . . . .
C3B C 0.6283(5) 0.3653(2) 0.2655(3) 0.0246(11) Uani 1 1 d . . . . .
C4B C 0.6082(5) 0.3782(2) 0.3475(3) 0.0227(10) Uani 1 1 d . . . . .
C5B C 0.6926(5) 0.4265(2) 0.3714(3) 0.0213(10) Uani 1 1 d . . . . .
C6B C 0.8713(5) 0.4878(2) 0.3025(3) 0.0259(10) Uani 1 1 d . . . . .
H6D H 0.8657 0.5155 0.3492 0.039 Uiso 1 1 calc R U . . .
H6E H 0.8647 0.5129 0.2536 0.039 Uiso 1 1 calc R U . . .
H6F H 0.9514 0.4659 0.3034 0.039 Uiso 1 1 calc R U . . .
C7B C 0.7918(5) 0.3974(3) 0.1604(3) 0.0279(11) Uani 1 1 d . . . . .
H7D H 0.8591 0.3665 0.1638 0.042 Uiso 1 1 calc R U . . .
H7E H 0.8265 0.4383 0.1459 0.042 Uiso 1 1 calc R U . . .
H7F H 0.7315 0.3842 0.1196 0.042 Uiso 1 1 calc R U . . .
C8B C 0.5617(6) 0.3151(2) 0.2163(4) 0.0337(13) Uani 1 1 d . . . . .
H8D H 0.5602 0.3277 0.1600 0.051 Uiso 1 1 calc R U . . .
H8E H 0.4763 0.3103 0.2357 0.051 Uiso 1 1 calc R U . . .
H8F H 0.6061 0.2752 0.2217 0.051 Uiso 1 1 calc R U . . .
C9B C 0.5252(6) 0.3403(3) 0.4008(4) 0.0369(14) Uani 1 1 d . . . . .
H9D H 0.4408 0.3395 0.3785 0.055 Uiso 1 1 calc R U . . .
H9E H 0.5235 0.3591 0.4542 0.055 Uiso 1 1 calc R U . . .
H9F H 0.5572 0.2973 0.4045 0.055 Uiso 1 1 calc R U . . .
C10B C 0.7119(6) 0.4520(3) 0.4550(3) 0.0305(12) Uani 1 1 d . . . . .
H10D H 0.7886 0.4345 0.4776 0.046 Uiso 1 1 calc R U . . .
H10E H 0.6411 0.4402 0.4885 0.046 Uiso 1 1 calc R U . . .
H10F H 0.7185 0.4978 0.4528 0.046 Uiso 1 1 calc R U . . .
Sc2 Sc 0.55886(9) 0.47575(4) 0.77514(5) 0.01604(17) Uani 1 1 d . . . . .
Cl2 Cl 0.66365(14) 0.51756(7) 0.65989(8) 0.0343(3) Uani 1 1 d . . . . .
C1C C 0.7633(5) 0.4279(2) 0.8042(3) 0.0194(10) Uani 1 1 d . . . . .
C2C C 0.6931(5) 0.3831(2) 0.7591(3) 0.0192(9) Uani 1 1 d . . . . .
C3C C 0.5913(5) 0.3637(2) 0.8063(3) 0.0176(9) Uani 1 1 d . . . . .
C4C C 0.6005(5) 0.3946(2) 0.8814(3) 0.0179(9) Uani 1 1 d . . . . .
C5C C 0.7039(5) 0.4359(2) 0.8785(3) 0.0200(10) Uani 1 1 d . . . . .
C6C C 0.8824(5) 0.4598(2) 0.7801(3) 0.0258(10) Uani 1 1 d . . . . .
H6G H 0.8798 0.5039 0.7965 0.039 Uiso 1 1 calc R U . . .
H6H H 0.8919 0.4573 0.7219 0.039 Uiso 1 1 calc R U . . .
H6I H 0.9531 0.4390 0.8061 0.039 Uiso 1 1 calc R U . . .
C7C C 0.7246(6) 0.3579(3) 0.6778(3) 0.0292(12) Uani 1 1 d . . . . .
H7G H 0.7775 0.3208 0.6835 0.044 Uiso 1 1 calc R U . . .
H7H H 0.7690 0.3901 0.6473 0.044 Uiso 1 1 calc R U . . .
H7I H 0.6478 0.3465 0.6496 0.044 Uiso 1 1 calc R U . . .
C8C C 0.4993(5) 0.3132(2) 0.7834(3) 0.0261(11) Uani 1 1 d . . . . .
H8G H 0.4602 0.3239 0.7322 0.039 Uiso 1 1 calc R U . . .
H8H H 0.4351 0.3099 0.8247 0.039 Uiso 1 1 calc R U . . .
H8I H 0.5428 0.2730 0.7785 0.039 Uiso 1 1 calc R U . . .
C9C C 0.5313(5) 0.3781(2) 0.9564(3) 0.0251(11) Uani 1 1 d . . . . .
H9G H 0.4562 0.3542 0.9425 0.038 Uiso 1 1 calc R U . . .
H9H H 0.5075 0.4165 0.9844 0.038 Uiso 1 1 calc R U . . .
H9I H 0.5849 0.3526 0.9910 0.038 Uiso 1 1 calc R U . . .
C10C C 0.7524(5) 0.4769(2) 0.9457(3) 0.0243(10) Uani 1 1 d . . . . .
H10G H 0.8211 0.4555 0.9730 0.036 Uiso 1 1 calc R U . . .
H10H H 0.6852 0.4850 0.9839 0.036 Uiso 1 1 calc R U . . .
H10I H 0.7820 0.5168 0.9238 0.036 Uiso 1 1 calc R U . . .
C1D C 0.3903(5) 0.5451(2) 0.7236(3) 0.0186(9) Uani 1 1 d . . . . .
C2D C 0.3343(5) 0.4880(2) 0.7457(3) 0.0220(10) Uani 1 1 d . . . . .
C3D C 0.3453(4) 0.4808(2) 0.8295(3) 0.0209(10) Uani 1 1 d . . . . .
C4D C 0.4124(5) 0.5332(2) 0.8596(3) 0.0196(9) Uani 1 1 d . . . . .
C5D C 0.4404(5) 0.5728(2) 0.7936(3) 0.0177(9) Uani 1 1 d . . . . .
C6D C 0.3862(5) 0.5727(2) 0.6410(3) 0.0264(11) Uani 1 1 d . . . . .
H6J H 0.4134 0.5412 0.6021 0.040 Uiso 1 1 calc R U . . .
H6K H 0.4417 0.6091 0.6385 0.040 Uiso 1 1 calc R U . . .
H6L H 0.3009 0.5858 0.6284 0.040 Uiso 1 1 calc R U . . .
C7D C 0.2631(6) 0.4438(3) 0.6904(3) 0.0313(12) Uani 1 1 d . . . . .
H7J H 0.1748 0.4552 0.6902 0.047 Uiso 1 1 calc R U . . .
H7K H 0.2726 0.4006 0.7094 0.047 Uiso 1 1 calc R U . . .
H7L H 0.2963 0.4472 0.6361 0.047 Uiso 1 1 calc R U . . .
C8D C 0.2739(5) 0.4327(2) 0.8767(3) 0.0289(11) Uani 1 1 d . . . . .
H8J H 0.1845 0.4406 0.8710 0.043 Uiso 1 1 calc R U . . .
H8K H 0.2976 0.4355 0.9332 0.043 Uiso 1 1 calc R U . . .
H8L H 0.2933 0.3907 0.8566 0.043 Uiso 1 1 calc R U . . .
C9D C 0.4365(6) 0.5497(2) 0.9461(3) 0.0271(11) Uani 1 1 d . . . . .
H9J H 0.3717 0.5784 0.9649 0.041 Uiso 1 1 calc R U . . .
H9K H 0.5181 0.5699 0.9511 0.041 Uiso 1 1 calc R U . . .
H9L H 0.4353 0.5114 0.9785 0.041 Uiso 1 1 calc R U . . .
C10D C 0.5099(5) 0.6341(2) 0.7986(3) 0.0266(11) Uani 1 1 d . . . . .
H10J H 0.5532 0.6417 0.7481 0.040 Uiso 1 1 calc R U . . .
H10K H 0.5707 0.6322 0.8423 0.040 Uiso 1 1 calc R U . . .
H10L H 0.4509 0.6682 0.8086 0.040 Uiso 1 1 calc R U . . .
Sc3 Sc 0.06439(9) 0.19308(4) 0.47414(5) 0.01723(18) Uani 1 1 d . . . . .
Cl3 Cl 0.16591(14) 0.13902(7) 0.58378(9) 0.0337(3) Uani 1 1 d . . . . .
C1E C 0.2604(5) 0.2388(2) 0.4312(3) 0.0247(11) Uani 1 1 d . . . . .
C2E C 0.2372(5) 0.2682(2) 0.5040(3) 0.0260(11) Uani 1 1 d . . . . .
C3E C 0.1288(6) 0.3031(2) 0.4959(3) 0.0264(11) Uani 1 1 d . . . . .
C4E C 0.0866(5) 0.2992(2) 0.4151(3) 0.0252(11) Uani 1 1 d . . . . .
C5E C 0.1692(6) 0.2578(2) 0.3745(3) 0.0271(12) Uani 1 1 d . . . . .
C6E C 0.3668(6) 0.1939(3) 0.4144(4) 0.0374(13) Uani 1 1 d . . . . .
H6M H 0.4158 0.1878 0.4633 0.056 Uiso 1 1 calc R U . . .
H6N H 0.4200 0.2114 0.3725 0.056 Uiso 1 1 calc R U . . .
H6O H 0.3331 0.1535 0.3966 0.056 Uiso 1 1 calc R U . . .
C7E C 0.3195(6) 0.2676(3) 0.5784(4) 0.0369(14) Uani 1 1 d . . . . .
H7M H 0.3743 0.3044 0.5780 0.055 Uiso 1 1 calc R U . . .
H7N H 0.3700 0.2294 0.5789 0.055 Uiso 1 1 calc R U . . .
H7O H 0.2671 0.2687 0.6262 0.055 Uiso 1 1 calc R U . . .
C8E C 0.0685(7) 0.3445(3) 0.5578(4) 0.0387(14) Uani 1 1 d . . . . .
H8M H 0.0724 0.3238 0.6100 0.058 Uiso 1 1 calc R U . . .
H8N H -0.0186 0.3518 0.5431 0.058 Uiso 1 1 calc R U . . .
H8O H 0.1127 0.3846 0.5605 0.058 Uiso 1 1 calc R U . . .
C9E C -0.0113(6) 0.3411(3) 0.3785(4) 0.0388(14) Uani 1 1 d . . . . .
H9M H 0.0153 0.3849 0.3826 0.058 Uiso 1 1 calc R U . . .
H9N H -0.0902 0.3355 0.4069 0.058 Uiso 1 1 calc R U . . .
H9O H -0.0227 0.3300 0.3221 0.058 Uiso 1 1 calc R U . . .
C10E C 0.1727(7) 0.2423(3) 0.2869(3) 0.0408(15) Uani 1 1 d . . . . .
H10M H 0.2364 0.2679 0.2607 0.061 Uiso 1 1 calc R U . . .
H10N H 0.0912 0.2511 0.2629 0.061 Uiso 1 1 calc R U . . .
H10O H 0.1927 0.1978 0.2801 0.061 Uiso 1 1 calc R U . . .
C1F C -0.0566(5) 0.0955(2) 0.4550(3) 0.0216(10) Uani 1 1 d . . . . .
C2F C -0.1193(5) 0.1316(2) 0.5128(3) 0.0216(10) Uani 1 1 d . . . . .
C3F C -0.1648(5) 0.1866(2) 0.4749(3) 0.0257(11) Uani 1 1 d . . . . .
C4F C -0.1311(6) 0.1838(2) 0.3925(3) 0.0264(11) Uani 1 1 d . . . . .
C5F C -0.0628(5) 0.1283(2) 0.3814(3) 0.0230(11) Uani 1 1 d . . . . .
C6F C 0.0007(5) 0.0320(2) 0.4672(4) 0.0315(12) Uani 1 1 d . . . . .
H6P H 0.0148 0.0249 0.5244 0.047 Uiso 1 1 calc R U . . .
H6Q H 0.0803 0.0299 0.4388 0.047 Uiso 1 1 calc R U . . .
H6R H -0.0556 -0.0003 0.4463 0.047 Uiso 1 1 calc R U . . .
C7F C -0.1399(6) 0.1132(3) 0.5982(3) 0.0371(14) Uani 1 1 d . . . . .
H7P H -0.2128 0.0858 0.6017 0.056 Uiso 1 1 calc R U . . .
H7Q H -0.1539 0.1509 0.6304 0.056 Uiso 1 1 calc R U . . .
H7R H -0.0663 0.0910 0.6183 0.056 Uiso 1 1 calc R U . . .
C8F C -0.2447(6) 0.2358(3) 0.5120(4) 0.0415(15) Uani 1 1 d . . . . .
H8P H -0.3321 0.2228 0.5092 0.062 Uiso 1 1 calc R U . . .
H8Q H -0.2341 0.2754 0.4831 0.062 Uiso 1 1 calc R U . . .
H8R H -0.2204 0.2416 0.5680 0.062 Uiso 1 1 calc R U . . .
C9F C -0.1832(7) 0.2223(3) 0.3244(4) 0.0426(16) Uani 1 1 d . . . . .
H9P H -0.1153 0.2352 0.2890 0.064 Uiso 1 1 calc R U . . .
H9Q H -0.2246 0.2596 0.3458 0.064 Uiso 1 1 calc R U . . .
H9R H -0.2435 0.1971 0.2942 0.064 Uiso 1 1 calc R U . . .
C10F C -0.0189(7) 0.1027(3) 0.3036(3) 0.0372(14) Uani 1 1 d . . . . .
H10P H -0.0840 0.0762 0.2802 0.056 Uiso 1 1 calc R U . . .
H10Q H 0.0565 0.0778 0.3122 0.056 Uiso 1 1 calc R U . . .
H10R H -0.0004 0.1375 0.2671 0.056 Uiso 1 1 calc R U . . .
Sc4 Sc 0.06265(9) 0.19666(4) 0.97567(5) 0.01593(18) Uani 1 1 d . . . . .
Cl4 Cl 0.16224(14) 0.15743(7) 1.09563(8) 0.0321(3) Uani 1 1 d . . . . .
C1G C 0.2697(5) 0.2403(2) 0.9451(3) 0.0200(10) Uani 1 1 d . . . . .
C2G C 0.2084(5) 0.2852(2) 0.9928(3) 0.0227(11) Uani 1 1 d . . . . .
C3G C 0.1041(5) 0.3081(2) 0.9498(3) 0.0229(10) Uani 1 1 d . . . . .
C4G C 0.1019(5) 0.2793(2) 0.8732(3) 0.0198(10) Uani 1 1 d . . . . .
C5G C 0.2032(5) 0.2360(2) 0.8712(3) 0.0178(9) Uani 1 1 d . . . . .
C6G C 0.3866(5) 0.2043(3) 0.9656(3) 0.0292(11) Uani 1 1 d . . . . .
H6S H 0.4594 0.2273 0.9461 0.044 Uiso 1 1 calc R U . . .
H6T H 0.3834 0.1629 0.9403 0.044 Uiso 1 1 calc R U . . .
H6U H 0.3927 0.1994 1.0237 0.044 Uiso 1 1 calc R U . . .
C7G C 0.2509(6) 0.3079(3) 1.0742(3) 0.0336(13) Uani 1 1 d . . . . .
H7S H 0.2994 0.2749 1.1006 0.050 Uiso 1 1 calc R U . . .
H7T H 0.1780 0.3181 1.1068 0.050 Uiso 1 1 calc R U . . .
H7U H 0.3027 0.3453 1.0679 0.050 Uiso 1 1 calc R U . . .
C8G C 0.0179(6) 0.3593(2) 0.9779(4) 0.0347(13) Uani 1 1 d . . . . .
H8S H -0.0163 0.3479 1.0302 0.052 Uiso 1 1 calc R U . . .
H8T H -0.0502 0.3644 0.9394 0.052 Uiso 1 1 calc R U . . .
H8U H 0.0642 0.3987 0.9825 0.052 Uiso 1 1 calc R U . . .
C9G C 0.0268(6) 0.3002(3) 0.8021(3) 0.0299(12) Uani 1 1 d . . . . .
H9S H -0.0574 0.3115 0.8193 0.045 Uiso 1 1 calc R U . . .
H9T H 0.0221 0.2661 0.7630 0.045 Uiso 1 1 calc R U . . .
H9U H 0.0667 0.3368 0.7776 0.045 Uiso 1 1 calc R U . . .
C10G C 0.2399(5) 0.1968(3) 0.7996(3) 0.0265(11) Uani 1 1 d . . . . .
H10S H 0.1711 0.1961 0.7610 0.040 Uiso 1 1 calc R U . . .
H10T H 0.2584 0.1539 0.8170 0.040 Uiso 1 1 calc R U . . .
H10U H 0.3138 0.2150 0.7745 0.040 Uiso 1 1 calc R U . . .
C1H C -0.0951(5) 0.1168(2) 1.0154(3) 0.0228(10) Uani 1 1 d . . . . .
C2H C -0.1562(5) 0.1755(2) 1.0118(3) 0.0234(11) Uani 1 1 d . . . . .
C3H C -0.1587(5) 0.1961(2) 0.9304(3) 0.0237(10) Uani 1 1 d . . . . .
C4H C -0.0943(5) 0.1506(2) 0.8855(3) 0.0198(9) Uani 1 1 d . . . . .
C5H C -0.0542(5) 0.1027(2) 0.9370(3) 0.0208(10) Uani 1 1 d . . . . .
C6H C -0.0843(6) 0.0738(3) 1.0867(4) 0.0413(15) Uani 1 1 d . . . . .
H6V H -0.1284 0.0345 1.0756 0.062 Uiso 1 1 calc R U . . .
H6W H -0.1211 0.0941 1.1335 0.062 Uiso 1 1 calc R U . . .
H6X H 0.0037 0.0648 1.0973 0.062 Uiso 1 1 calc R U . . .
C7H C -0.2167(7) 0.2080(3) 1.0809(4) 0.053(2) Uani 1 1 d . . . . .
H7V H -0.3056 0.1977 1.0818 0.079 Uiso 1 1 calc R U . . .
H7W H -0.2064 0.2534 1.0753 0.079 Uiso 1 1 calc R U . . .
H7X H -0.1777 0.1941 1.1309 0.079 Uiso 1 1 calc R U . . .
C8H C -0.2359(6) 0.2496(3) 0.8999(5) 0.0434(17) Uani 1 1 d . . . . .
H8V H -0.2227 0.2544 0.8423 0.065 Uiso 1 1 calc R U . . .
H8W H -0.2114 0.2883 0.9273 0.065 Uiso 1 1 calc R U . . .
H8X H -0.3241 0.2411 0.9100 0.065 Uiso 1 1 calc R U . . .
C9H C -0.0886(6) 0.1449(3) 0.7958(3) 0.0366(14) Uani 1 1 d . . . . .
H9V H -0.0023 0.1379 0.7794 0.055 Uiso 1 1 calc R U . . .
H9W H -0.1197 0.1837 0.7714 0.055 Uiso 1 1 calc R U . . .
H9X H -0.1402 0.1096 0.7784 0.055 Uiso 1 1 calc R U . . .
C10H C 0.0184(5) 0.0445(3) 0.9125(4) 0.0367(13) Uani 1 1 d . . . . .
H10V H -0.0076 0.0315 0.8589 0.055 Uiso 1 1 calc R U . . .
H10W H 0.0021 0.0106 0.9505 0.055 Uiso 1 1 calc R U . . .
H10X H 0.1077 0.0541 0.9124 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 Cl1 2.4183(15) . ?
Sc1 C2A 2.445(5) . ?
Sc1 C1A 2.450(5) . ?
Sc1 C5B 2.452(5) . ?
Sc1 C5A 2.455(5) . ?
Sc1 C1B 2.456(5) . ?
Sc1 C3A 2.464(5) . ?
Sc1 C3B 2.477(5) . ?
Sc1 C2B 2.484(5) . ?
Sc1 C4B 2.492(5) . ?
Sc1 C4A 2.503(5) . ?
C1A C5A 1.406(8) . ?
C1A C2A 1.425(8) . ?
C1A C6A 1.507(7) . ?
C2A C3A 1.424(7) . ?
C2A C7A 1.510(7) . ?
C3A C4A 1.428(7) . ?
C3A C8A 1.502(7) . ?
C4A C5A 1.412(7) . ?
C4A C9A 1.501(7) . ?
C5A C10A 1.511(8) . ?
C6A H6A 0.9800 . ?
C6A H6B 0.9800 . ?
C6A H6C 0.9800 . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C1B C5B 1.415(7) . ?
C1B C2B 1.435(7) . ?
C1B C6B 1.492(7) . ?
C2B C3B 1.402(7) . ?
C2B C7B 1.497(7) . ?
C3B C4B 1.417(8) . ?
C3B C8B 1.526(7) . ?
C4B C5B 1.428(7) . ?
C4B C9B 1.501(7) . ?
C5B C10B 1.514(7) . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
Sc2 Cl2 2.4079(16) . ?
Sc2 C4D 2.447(5) . ?
Sc2 C5D 2.450(5) . ?
Sc2 C2C 2.461(5) . ?
Sc2 C1C 2.468(5) . ?
Sc2 C3C 2.472(5) . ?
Sc2 C3D 2.472(5) . ?
Sc2 C2D 2.474(6) . ?
Sc2 C5C 2.474(5) . ?
Sc2 C1D 2.489(5) . ?
Sc2 C4C 2.520(4) . ?
C1C C5C 1.409(7) . ?
C1C C2C 1.432(7) . ?
C1C C6C 1.505(7) . ?
C2C C3C 1.413(7) . ?
C2C C7C 1.502(7) . ?
C3C C4C 1.422(6) . ?
C3C C8C 1.510(7) . ?
C4C C5C 1.419(7) . ?
C4C C9C 1.503(7) . ?
C5C C10C 1.517(7) . ?
C6C H6G 0.9800 . ?
C6C H6H 0.9800 . ?
C6C H6I 0.9800 . ?
C7C H7G 0.9800 . ?
C7C H7H 0.9800 . ?
C7C H7I 0.9800 . ?
C8C H8G 0.9800 . ?
C8C H8H 0.9800 . ?
C8C H8I 0.9800 . ?
C9C H9G 0.9800 . ?
C9C H9H 0.9800 . ?
C9C H9I 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C1D C2D 1.408(7) . ?
C1D C5D 1.418(7) . ?
C1D C6D 1.504(7) . ?
C2D C3D 1.415(7) . ?
C2D C7D 1.524(7) . ?
C3D C4D 1.422(7) . ?
C3D C8D 1.506(7) . ?
C4D C5D 1.424(7) . ?
C4D C9D 1.512(7) . ?
C5D C10D 1.507(7) . ?
C6D H6J 0.9800 . ?
C6D H6K 0.9800 . ?
C6D H6L 0.9800 . ?
C7D H7J 0.9800 . ?
C7D H7K 0.9800 . ?
C7D H7L 0.9800 . ?
C8D H8J 0.9800 . ?
C8D H8K 0.9800 . ?
C8D H8L 0.9800 . ?
C9D H9J 0.9800 . ?
C9D H9K 0.9800 . ?
C9D H9L 0.9800 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
Sc3 Cl3 2.4231(16) . ?
Sc3 C1E 2.431(6) . ?
Sc3 C5E 2.443(5) . ?
Sc3 C2F 2.458(5) . ?
Sc3 C3F 2.466(5) . ?
Sc3 C3E 2.474(5) . ?
Sc3 C1F 2.474(5) . ?
Sc3 C4E 2.482(5) . ?
Sc3 C5F 2.484(5) . ?
Sc3 C2E 2.502(5) . ?
Sc3 C4F 2.509(6) . ?
C1E C2E 1.395(7) . ?
C1E C5E 1.420(8) . ?
C1E C6E 1.517(8) . ?
C2E C3E 1.388(8) . ?
C2E C7E 1.524(8) . ?
C3E C4E 1.426(7) . ?
C3E C8E 1.508(7) . ?
C4E C5E 1.426(8) . ?
C4E C9E 1.508(8) . ?
C5E C10E 1.503(8) . ?
C6E H6M 0.9800 . ?
C6E H6N 0.9800 . ?
C6E H6O 0.9800 . ?
C7E H7M 0.9800 . ?
C7E H7N 0.9800 . ?
C7E H7O 0.9800 . ?
C8E H8M 0.9800 . ?
C8E H8N 0.9800 . ?
C8E H8O 0.9800 . ?
C9E H9M 0.9800 . ?
C9E H9N 0.9800 . ?
C9E H9O 0.9800 . ?
C10E H10M 0.9800 . ?
C10E H10N 0.9800 . ?
C10E H10O 0.9800 . ?
C1F C2F 1.409(7) . ?
C1F C5F 1.417(7) . ?
C1F C6F 1.502(7) . ?
C2F C3F 1.420(7) . ?
C2F C7F 1.499(7) . ?
C3F C4F 1.429(8) . ?
C3F C8F 1.492(8) . ?
C4F C5F 1.406(7) . ?
C4F C9F 1.511(8) . ?
C5F C10F 1.490(7) . ?
C6F H6P 0.9800 . ?
C6F H6Q 0.9800 . ?
C6F H6R 0.9800 . ?
C7F H7P 0.9800 . ?
C7F H7Q 0.9800 . ?
C7F H7R 0.9800 . ?
C8F H8P 0.9800 . ?
C8F H8Q 0.9800 . ?
C8F H8R 0.9800 . ?
C9F H9P 0.9800 . ?
C9F H9Q 0.9800 . ?
C9F H9R 0.9800 . ?
C10F H10P 0.9800 . ?
C10F H10Q 0.9800 . ?
C10F H10R 0.9800 . ?
Sc4 Cl4 2.4206(16) . ?
Sc4 C5H 2.452(5) . ?
Sc4 C3G 2.459(5) . ?
Sc4 C5G 2.461(5) . ?
Sc4 C4H 2.464(5) . ?
Sc4 C1G 2.466(5) . ?
Sc4 C2G 2.469(5) . ?
Sc4 C2H 2.471(5) . ?
Sc4 C3H 2.493(6) . ?
Sc4 C1H 2.495(5) . ?
Sc4 C4G 2.497(5) . ?
C1G C2G 1.410(7) . ?
C1G C5G 1.428(7) . ?
C1G C6G 1.511(8) . ?
C2G C3G 1.417(8) . ?
C2G C7G 1.515(7) . ?
C3G C4G 1.422(7) . ?
C3G C8G 1.507(7) . ?
C4G C5G 1.427(7) . ?
C4G C9G 1.503(7) . ?
C5G C10G 1.515(7) . ?
C6G H6S 0.9800 . ?
C6G H6T 0.9800 . ?
C6G H6U 0.9800 . ?
C7G H7S 0.9800 . ?
C7G H7T 0.9800 . ?
C7G H7U 0.9800 . ?
C8G H8S 0.9800 . ?
C8G H8T 0.9800 . ?
C8G H8U 0.9800 . ?
C9G H9S 0.9800 . ?
C9G H9T 0.9800 . ?
C9G H9U 0.9800 . ?
C10G H10S 0.9800 . ?
C10G H10T 0.9800 . ?
C10G H10U 0.9800 . ?
C1H C2H 1.416(7) . ?
C1H C5H 1.417(7) . ?
C1H C6H 1.510(7) . ?
C2H C3H 1.431(8) . ?
C2H C7H 1.499(8) . ?
C3H C4H 1.411(7) . ?
C3H C8H 1.500(8) . ?
C4H C5H 1.404(7) . ?
C4H C9H 1.506(7) . ?
C5H C10H 1.522(7) . ?
C6H H6V 0.9800 . ?
C6H H6W 0.9800 . ?
C6H H6X 0.9800 . ?
C7H H7V 0.9800 . ?
C7H H7W 0.9800 . ?
C7H H7X 0.9800 . ?
C8H H8V 0.9800 . ?
C8H H8W 0.9800 . ?
C8H H8X 0.9800 . ?
C9H H9V 0.9800 . ?
C9H H9W 0.9800 . ?
C9H H9X 0.9800 . ?
C10H H10V 0.9800 . ?
C10H H10W 0.9800 . ?
C10H H10X 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
Cl1 Sc1 C2A 86.39(13) . . ?
Cl1 Sc1 C1A 83.46(13) . . ?
C2A Sc1 C1A 33.84(18) . . ?
Cl1 Sc1 C5B 123.86(13) . . ?
C2A Sc1 C5B 149.05(17) . . ?
C1A Sc1 C5B 133.42(19) . . ?
Cl1 Sc1 C5A 112.36(14) . . ?
C2A Sc1 C5A 55.96(18) . . ?
C1A Sc1 C5A 33.31(19) . . ?
C5B Sc1 C5A 101.39(19) . . ?
Cl1 Sc1 C1B 90.72(12) . . ?
C2A Sc1 C1B 176.59(17) . . ?
C1A Sc1 C1B 143.96(18) . . ?
C5B Sc1 C1B 33.50(16) . . ?
C5A Sc1 C1B 123.87(18) . . ?
Cl1 Sc1 C3A 118.37(12) . . ?
C2A Sc1 C3A 33.72(16) . . ?
C1A Sc1 C3A 55.65(16) . . ?
C5B Sc1 C3A 117.65(17) . . ?
C5A Sc1 C3A 55.66(16) . . ?
C1B Sc1 C3A 149.57(16) . . ?
Cl1 Sc1 C3B 106.36(14) . . ?
C2A Sc1 C3B 127.00(18) . . ?
C1A Sc1 C3B 159.35(19) . . ?
C5B Sc1 C3B 55.79(17) . . ?
C5A Sc1 C3B 141.25(19) . . ?
C1B Sc1 C3B 55.63(17) . . ?
C3A Sc1 C3B 104.03(17) . . ?
Cl1 Sc1 C2B 81.46(12) . . ?
C2A Sc1 C2B 146.98(17) . . ?
C1A Sc1 C2B 164.62(17) . . ?
C5B Sc1 C2B 55.52(16) . . ?
C5A Sc1 C2B 156.35(18) . . ?
C1B Sc1 C2B 33.77(16) . . ?
C3A Sc1 C2B 135.89(16) . . ?
C3B Sc1 C2B 32.82(17) . . ?
Cl1 Sc1 C4B 135.90(13) . . ?
C2A Sc1 C4B 128.17(18) . . ?
C1A Sc1 C4B 140.63(18) . . ?
C5B Sc1 C4B 33.56(17) . . ?
C5A Sc1 C4B 110.14(19) . . ?
C1B Sc1 C4B 55.23(16) . . ?
C3A Sc1 C4B 95.02(16) . . ?
C3B Sc1 C4B 33.14(18) . . ?
C2B Sc1 C4B 54.54(17) . . ?
Cl1 Sc1 C4A 137.68(13) . . ?
C2A Sc1 C4A 55.50(17) . . ?
C1A Sc1 C4A 54.89(17) . . ?
C5B Sc1 C4A 93.80(17) . . ?
C5A Sc1 C4A 33.07(16) . . ?
C1B Sc1 C4A 126.58(17) . . ?
C3A Sc1 C4A 33.40(16) . . ?
C3B Sc1 C4A 111.16(18) . . ?
C2B Sc1 C4A 140.45(17) . . ?
C4B Sc1 C4A 85.99(17) . . ?
C5A C1A C2A 108.6(4) . . ?
C5A C1A C6A 125.1(5) . . ?
C2A C1A C6A 126.1(6) . . ?
C5A C1A Sc1 73.5(3) . . ?
C2A C1A Sc1 72.9(3) . . ?
C6A C1A Sc1 123.6(4) . . ?
C3A C2A C1A 107.2(4) . . ?
C3A C2A C7A 124.1(5) . . ?
C1A C2A C7A 128.7(5) . . ?
C3A C2A Sc1 73.9(3) . . ?
C1A C2A Sc1 73.3(3) . . ?
C7A C2A Sc1 119.0(3) . . ?
C2A C3A C4A 107.8(4) . . ?
C2A C3A C8A 124.4(5) . . ?
C4A C3A C8A 127.5(5) . . ?
C2A C3A Sc1 72.4(3) . . ?
C4A C3A Sc1 74.8(3) . . ?
C8A C3A Sc1 123.6(3) . . ?
C5A C4A C3A 108.0(5) . . ?
C5A C4A C9A 124.0(5) . . ?
C3A C4A C9A 126.8(5) . . ?
C5A C4A Sc1 71.6(3) . . ?
C3A C4A Sc1 71.8(3) . . ?
C9A C4A Sc1 132.5(4) . . ?
C1A C5A C4A 108.3(5) . . ?
C1A C5A C10A 126.5(5) . . ?
C4A C5A C10A 124.7(5) . . ?
C1A C5A Sc1 73.2(3) . . ?
C4A C5A Sc1 75.3(3) . . ?
C10A C5A Sc1 123.7(4) . . ?
C1A C6A H6A 109.5 . . ?
C1A C6A H6B 109.5 . . ?
H6A C6A H6B 109.5 . . ?
C1A C6A H6C 109.5 . . ?
H6A C6A H6C 109.5 . . ?
H6B C6A H6C 109.5 . . ?
C2A C7A H7A 109.5 . . ?
C2A C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
C2A C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
C3A C8A H8A 109.5 . . ?
C3A C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C3A C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C4A C9A H9A 109.5 . . ?
C4A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C4A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C5B C1B C2B 107.6(4) . . ?
C5B C1B C6B 126.5(5) . . ?
C2B C1B C6B 125.9(4) . . ?
C5B C1B Sc1 73.1(3) . . ?
C2B C1B Sc1 74.2(3) . . ?
C6B C1B Sc1 119.1(3) . . ?
C3B C2B C1B 108.5(4) . . ?
C3B C2B C7B 126.0(5) . . ?
C1B C2B C7B 125.3(5) . . ?
C3B C2B Sc1 73.3(3) . . ?
C1B C2B Sc1 72.1(3) . . ?
C7B C2B Sc1 125.3(3) . . ?
C2B C3B C4B 107.9(4) . . ?
C2B C3B C8B 125.9(5) . . ?
C4B C3B C8B 125.9(5) . . ?
C2B C3B Sc1 73.8(3) . . ?
C4B C3B Sc1 74.0(3) . . ?
C8B C3B Sc1 122.7(4) . . ?
C3B C4B C5B 108.3(4) . . ?
C3B C4B C9B 124.2(5) . . ?
C5B C4B C9B 126.9(5) . . ?
C3B C4B Sc1 72.8(3) . . ?
C5B C4B Sc1 71.7(3) . . ?
C9B C4B Sc1 128.1(4) . . ?
C1B C5B C4B 107.6(4) . . ?
C1B C5B C10B 124.9(5) . . ?
C4B C5B C10B 127.1(5) . . ?
C1B C5B Sc1 73.4(3) . . ?
C4B C5B Sc1 74.8(3) . . ?
C10B C5B Sc1 123.7(4) . . ?
C1B C6B H6D 109.5 . . ?
C1B C6B H6E 109.5 . . ?
H6D C6B H6E 109.5 . . ?
C1B C6B H6F 109.5 . . ?
H6D C6B H6F 109.5 . . ?
H6E C6B H6F 109.5 . . ?
C2B C7B H7D 109.5 . . ?
C2B C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
C2B C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C3B C8B H8D 109.5 . . ?
C3B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C3B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C4B C9B H9D 109.5 . . ?
C4B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C4B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Cl2 Sc2 C4D 125.49(13) . . ?
Cl2 Sc2 C5D 91.87(12) . . ?
C4D Sc2 C5D 33.80(16) . . ?
Cl2 Sc2 C2C 86.24(12) . . ?
C4D Sc2 C2C 147.44(17) . . ?
C5D Sc2 C2C 175.39(18) . . ?
Cl2 Sc2 C1C 83.86(12) . . ?
C4D Sc2 C1C 131.78(17) . . ?
C5D Sc2 C1C 141.85(17) . . ?
C2C Sc2 C1C 33.76(17) . . ?
Cl2 Sc2 C3C 117.48(12) . . ?
C4D Sc2 C3C 116.92(16) . . ?
C5D Sc2 C3C 149.73(17) . . ?
C2C Sc2 C3C 33.29(16) . . ?
C1C Sc2 C3C 55.51(17) . . ?
Cl2 Sc2 C3D 135.67(13) . . ?
C4D Sc2 C3D 33.59(16) . . ?
C5D Sc2 C3D 55.56(16) . . ?
C2C Sc2 C3D 128.25(17) . . ?
C1C Sc2 C3D 140.45(17) . . ?
C3C Sc2 C3D 95.42(17) . . ?
Cl2 Sc2 C2D 105.03(13) . . ?
C4D Sc2 C2D 55.55(16) . . ?
C5D Sc2 C2D 55.26(16) . . ?
C2C Sc2 C2D 129.31(17) . . ?
C1C Sc2 C2D 161.59(16) . . ?
C3C Sc2 C2D 106.29(17) . . ?
C3D Sc2 C2D 33.26(17) . . ?
Cl2 Sc2 C5C 113.08(13) . . ?
C4D Sc2 C5C 99.95(17) . . ?
C5D Sc2 C5C 121.87(17) . . ?
C2C Sc2 C5C 55.45(16) . . ?
C1C Sc2 C5C 33.12(16) . . ?
C3C Sc2 C5C 55.41(16) . . ?
C3D Sc2 C5C 109.92(17) . . ?
C2D Sc2 C5C 141.88(17) . . ?
Cl2 Sc2 C1D 81.02(12) . . ?
C4D Sc2 C1D 55.57(16) . . ?
C5D Sc2 C1D 33.35(16) . . ?
C2C Sc2 C1D 149.83(17) . . ?
C1C Sc2 C1D 163.60(17) . . ?
C3C Sc2 C1D 138.54(17) . . ?
C3D Sc2 C1D 55.06(16) . . ?
C2D Sc2 C1D 32.97(16) . . ?
C5C Sc2 C1D 154.38(16) . . ?
Cl2 Sc2 C4C 137.49(13) . . ?
C4D Sc2 C4C 92.82(16) . . ?
C5D Sc2 C4C 125.61(16) . . ?
C2C Sc2 C4C 54.76(16) . . ?
C1C Sc2 C4C 54.64(16) . . ?
C3C Sc2 C4C 33.09(14) . . ?
C3D Sc2 C4C 86.15(16) . . ?
C2D Sc2 C4C 112.55(17) . . ?
C5C Sc2 C4C 32.99(16) . . ?
C1D Sc2 C4C 141.21(17) . . ?
C5C C1C C2C 107.9(4) . . ?
C5C C1C C6C 124.7(5) . . ?
C2C C1C C6C 127.4(5) . . ?
C5C C1C Sc2 73.6(3) . . ?
C2C C1C Sc2 72.8(3) . . ?
C6C C1C Sc2 121.1(3) . . ?
C3C C2C C1C 107.9(4) . . ?
C3C C2C C7C 125.3(5) . . ?
C1C C2C C7C 126.6(5) . . ?
C3C C2C Sc2 73.8(3) . . ?
C1C C2C Sc2 73.4(3) . . ?
C7C C2C Sc2 121.3(3) . . ?
C2C C3C C4C 107.8(4) . . ?
C2C C3C C8C 125.1(4) . . ?
C4C C3C C8C 126.7(5) . . ?
C2C C3C Sc2 73.0(3) . . ?
C4C C3C Sc2 75.3(2) . . ?
C8C C3C Sc2 123.0(3) . . ?
C5C C4C C3C 108.1(4) . . ?
C5C C4C C9C 124.4(4) . . ?
C3C C4C C9C 126.5(4) . . ?
C5C C4C Sc2 71.7(3) . . ?
C3C C4C Sc2 71.6(3) . . ?
C9C C4C Sc2 131.5(3) . . ?
C1C C5C C4C 108.2(4) . . ?
C1C C5C C10C 124.7(5) . . ?
C4C C5C C10C 126.8(4) . . ?
C1C C5C Sc2 73.2(3) . . ?
C4C C5C Sc2 75.3(3) . . ?
C10C C5C Sc2 122.3(3) . . ?
C1C C6C H6G 109.5 . . ?
C1C C6C H6H 109.5 . . ?
H6G C6C H6H 109.5 . . ?
C1C C6C H6I 109.5 . . ?
H6G C6C H6I 109.5 . . ?
H6H C6C H6I 109.5 . . ?
C2C C7C H7G 109.5 . . ?
C2C C7C H7H 109.5 . . ?
H7G C7C H7H 109.5 . . ?
C2C C7C H7I 109.5 . . ?
H7G C7C H7I 109.5 . . ?
H7H C7C H7I 109.5 . . ?
C3C C8C H8G 109.5 . . ?
C3C C8C H8H 109.5 . . ?
H8G C8C H8H 109.5 . . ?
C3C C8C H8I 109.5 . . ?
H8G C8C H8I 109.5 . . ?
H8H C8C H8I 109.5 . . ?
C4C C9C H9G 109.5 . . ?
C4C C9C H9H 109.5 . . ?
H9G C9C H9H 109.5 . . ?
C4C C9C H9I 109.5 . . ?
H9G C9C H9I 109.5 . . ?
H9H C9C H9I 109.5 . . ?
C5C C10C H10G 109.5 . . ?
C5C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C5C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C2D C1D C5D 107.8(4) . . ?
C2D C1D C6D 124.7(5) . . ?
C5D C1D C6D 127.3(4) . . ?
C2D C1D Sc2 72.9(3) . . ?
C5D C1D Sc2 71.8(3) . . ?
C6D C1D Sc2 124.8(3) . . ?
C1D C2D C3D 108.6(4) . . ?
C1D C2D C7D 126.1(5) . . ?
C3D C2D C7D 125.0(5) . . ?
C1D C2D Sc2 74.1(3) . . ?
C3D C2D Sc2 73.3(3) . . ?
C7D C2D Sc2 122.9(4) . . ?
C2D C3D C4D 107.9(4) . . ?
C2D C3D C8D 123.6(5) . . ?
C4D C3D C8D 127.4(5) . . ?
C2D C3D Sc2 73.4(3) . . ?
C4D C3D Sc2 72.2(3) . . ?
C8D C3D Sc2 129.7(3) . . ?
C3D C4D C5D 107.5(4) . . ?
C3D C4D C9D 127.4(5) . . ?
C5D C4D C9D 124.6(4) . . ?
C3D C4D Sc2 74.2(3) . . ?
C5D C4D Sc2 73.2(3) . . ?
C9D C4D Sc2 124.2(3) . . ?
C1D C5D C4D 108.2(4) . . ?
C1D C5D C10D 126.4(4) . . ?
C4D C5D C10D 125.4(4) . . ?
C1D C5D Sc2 74.8(3) . . ?
C4D C5D Sc2 73.0(3) . . ?
C10D C5D Sc2 118.9(3) . . ?
C1D C6D H6J 109.5 . . ?
C1D C6D H6K 109.5 . . ?
H6J C6D H6K 109.5 . . ?
C1D C6D H6L 109.5 . . ?
H6J C6D H6L 109.5 . . ?
H6K C6D H6L 109.5 . . ?
C2D C7D H7J 109.5 . . ?
C2D C7D H7K 109.5 . . ?
H7J C7D H7K 109.5 . . ?
C2D C7D H7L 109.5 . . ?
H7J C7D H7L 109.5 . . ?
H7K C7D H7L 109.5 . . ?
C3D C8D H8J 109.5 . . ?
C3D C8D H8K 109.5 . . ?
H8J C8D H8K 109.5 . . ?
C3D C8D H8L 109.5 . . ?
H8J C8D H8L 109.5 . . ?
H8K C8D H8L 109.5 . . ?
C4D C9D H9J 109.5 . . ?
C4D C9D H9K 109.5 . . ?
H9J C9D H9K 109.5 . . ?
C4D C9D H9L 109.5 . . ?
H9J C9D H9L 109.5 . . ?
H9K C9D H9L 109.5 . . ?
C5D C10D H10J 109.5 . . ?
C5D C10D H10K 109.5 . . ?
H10J C10D H10K 109.5 . . ?
C5D C10D H10L 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
Cl3 Sc3 C1E 91.55(14) . . ?
Cl3 Sc3 C5E 125.36(16) . . ?
C1E Sc3 C5E 33.88(19) . . ?
Cl3 Sc3 C2F 84.63(13) . . ?
C1E Sc3 C2F 171.37(18) . . ?
C5E Sc3 C2F 148.59(19) . . ?
Cl3 Sc3 C3F 114.59(14) . . ?
C1E Sc3 C3F 152.81(19) . . ?
C5E Sc3 C3F 119.8(2) . . ?
C2F Sc3 C3F 33.53(17) . . ?
Cl3 Sc3 C3E 102.45(14) . . ?
C1E Sc3 C3E 54.62(18) . . ?
C5E Sc3 C3E 55.56(17) . . ?
C2F Sc3 C3E 133.79(19) . . ?
C3F Sc3 C3E 109.30(19) . . ?
Cl3 Sc3 C1F 86.12(13) . . ?
C1E Sc3 C1F 138.94(18) . . ?
C5E Sc3 C1F 129.09(17) . . ?
C2F Sc3 C1F 33.20(17) . . ?
C3F Sc3 C1F 55.24(17) . . ?
C3E Sc3 C1F 164.55(19) . . ?
Cl3 Sc3 C4E 133.78(14) . . ?
C1E Sc3 C4E 55.40(18) . . ?
C5E Sc3 C4E 33.65(18) . . ?
C2F Sc3 C4E 132.04(18) . . ?
C3F Sc3 C4E 98.63(18) . . ?
C3E Sc3 C4E 33.44(17) . . ?
C1F Sc3 C4E 140.10(18) . . ?
Cl3 Sc3 C5F 116.94(14) . . ?
C1E Sc3 C5F 120.89(18) . . ?
C5E Sc3 C5F 98.18(17) . . ?
C2F Sc3 C5F 55.04(17) . . ?
C3F Sc3 C5F 54.93(18) . . ?
C3E Sc3 C5F 140.61(18) . . ?
C1F Sc3 C5F 33.21(17) . . ?
C4E Sc3 C5F 108.22(18) . . ?
Cl3 Sc3 C2E 79.75(13) . . ?
C1E Sc3 C2E 32.82(17) . . ?
C5E Sc3 C2E 55.31(18) . . ?
C2F Sc3 C2E 152.26(17) . . ?
C3F Sc3 C2E 140.76(18) . . ?
C3E Sc3 C2E 32.40(19) . . ?
C1F Sc3 C2E 162.56(18) . . ?
C4E Sc3 C2E 54.74(18) . . ?
C5F Sc3 C2E 152.58(18) . . ?
Cl3 Sc3 C4F 138.45(13) . . ?
C1E Sc3 C4F 126.46(19) . . ?
C5E Sc3 C4F 93.41(19) . . ?
C2F Sc3 C4F 55.25(17) . . ?
C3F Sc3 C4F 33.37(18) . . ?
C3E Sc3 C4F 112.82(18) . . ?
C1F Sc3 C4F 54.90(17) . . ?
C4E Sc3 C4F 86.36(17) . . ?
C5F Sc3 C4F 32.70(17) . . ?
C2E Sc3 C4F 141.10(18) . . ?
C2E C1E C5E 109.2(5) . . ?
C2E C1E C6E 125.6(6) . . ?
C5E C1E C6E 125.1(5) . . ?
C2E C1E Sc3 76.4(3) . . ?
C5E C1E Sc3 73.5(3) . . ?
C6E C1E Sc3 117.1(3) . . ?
C3E C2E C1E 107.9(5) . . ?
C3E C2E C7E 124.7(5) . . ?
C1E C2E C7E 127.2(6) . . ?
C3E C2E Sc3 72.7(3) . . ?
C1E C2E Sc3 70.8(3) . . ?
C7E C2E Sc3 125.8(3) . . ?
C2E C3E C4E 109.0(5) . . ?
C2E C3E C8E 127.4(5) . . ?
C4E C3E C8E 123.3(5) . . ?
C2E C3E Sc3 74.9(3) . . ?
C4E C3E Sc3 73.6(3) . . ?
C8E C3E Sc3 122.4(4) . . ?
C3E C4E C5E 107.0(5) . . ?
C3E C4E C9E 124.7(5) . . ?
C5E C4E C9E 127.3(5) . . ?
C3E C4E Sc3 73.0(3) . . ?
C5E C4E Sc3 71.7(3) . . ?
C9E C4E Sc3 129.4(4) . . ?
C1E C5E C4E 106.7(4) . . ?
C1E C5E C10E 124.6(6) . . ?
C4E C5E C10E 128.2(6) . . ?
C1E C5E Sc3 72.6(3) . . ?
C4E C5E Sc3 74.7(3) . . ?
C10E C5E Sc3 123.7(4) . . ?
C1E C6E H6M 109.5 . . ?
C1E C6E H6N 109.5 . . ?
H6M C6E H6N 109.5 . . ?
C1E C6E H6O 109.5 . . ?
H6M C6E H6O 109.5 . . ?
H6N C6E H6O 109.5 . . ?
C2E C7E H7M 109.5 . . ?
C2E C7E H7N 109.5 . . ?
H7M C7E H7N 109.5 . . ?
C2E C7E H7O 109.5 . . ?
H7M C7E H7O 109.5 . . ?
H7N C7E H7O 109.5 . . ?
C3E C8E H8M 109.5 . . ?
C3E C8E H8N 109.5 . . ?
H8M C8E H8N 109.5 . . ?
C3E C8E H8O 109.5 . . ?
H8M C8E H8O 109.5 . . ?
H8N C8E H8O 109.5 . . ?
C4E C9E H9M 109.5 . . ?
C4E C9E H9N 109.5 . . ?
H9M C9E H9N 109.5 . . ?
C4E C9E H9O 109.5 . . ?
H9M C9E H9O 109.5 . . ?
H9N C9E H9O 109.5 . . ?
C5E C10E H10M 109.5 . . ?
C5E C10E H10N 109.5 . . ?
H10M C10E H10N 109.5 . . ?
C5E C10E H10O 109.5 . . ?
H10M C10E H10O 109.5 . . ?
H10N C10E H10O 109.5 . . ?
C2F C1F C5F 107.8(4) . . ?
C2F C1F C6F 126.6(5) . . ?
C5F C1F C6F 125.5(5) . . ?
C2F C1F Sc3 72.8(3) . . ?
C5F C1F Sc3 73.8(3) . . ?
C6F C1F Sc3 121.8(4) . . ?
C1F C2F C3F 108.1(4) . . ?
C1F C2F C7F 125.7(5) . . ?
C3F C2F C7F 126.1(5) . . ?
C1F C2F Sc3 74.0(3) . . ?
C3F C2F Sc3 73.6(3) . . ?
C7F C2F Sc3 120.7(4) . . ?
C2F C3F C4F 107.9(4) . . ?
C2F C3F C8F 126.4(5) . . ?
C4F C3F C8F 125.4(5) . . ?
C2F C3F Sc3 72.9(3) . . ?
C4F C3F Sc3 74.9(3) . . ?
C8F C3F Sc3 122.6(4) . . ?
C5F C4F C3F 107.3(4) . . ?
C5F C4F C9F 123.5(5) . . ?
C3F C4F C9F 127.6(5) . . ?
C5F C4F Sc3 72.7(3) . . ?
C3F C4F Sc3 71.7(3) . . ?
C9F C4F Sc3 132.5(4) . . ?
C4F C5F C1F 108.9(4) . . ?
C4F C5F C10F 126.1(5) . . ?
C1F C5F C10F 124.4(5) . . ?
C4F C5F Sc3 74.6(3) . . ?
C1F C5F Sc3 73.0(3) . . ?
C10F C5F Sc3 125.1(4) . . ?
C1F C6F H6P 109.5 . . ?
C1F C6F H6Q 109.5 . . ?
H6P C6F H6Q 109.5 . . ?
C1F C6F H6R 109.5 . . ?
H6P C6F H6R 109.5 . . ?
H6Q C6F H6R 109.5 . . ?
C2F C7F H7P 109.5 . . ?
C2F C7F H7Q 109.5 . . ?
H7P C7F H7Q 109.5 . . ?
C2F C7F H7R 109.5 . . ?
H7P C7F H7R 109.5 . . ?
H7Q C7F H7R 109.5 . . ?
C3F C8F H8P 109.5 . . ?
C3F C8F H8Q 109.5 . . ?
H8P C8F H8Q 109.5 . . ?
C3F C8F H8R 109.5 . . ?
H8P C8F H8R 109.5 . . ?
H8Q C8F H8R 109.5 . . ?
C4F C9F H9P 109.5 . . ?
C4F C9F H9Q 109.5 . . ?
H9P C9F H9Q 109.5 . . ?
C4F C9F H9R 109.5 . . ?
H9P C9F H9R 109.5 . . ?
H9Q C9F H9R 109.5 . . ?
C5F C10F H10P 109.5 . . ?
C5F C10F H10Q 109.5 . . ?
H10P C10F H10Q 109.5 . . ?
C5F C10F H10R 109.5 . . ?
H10P C10F H10R 109.5 . . ?
H10Q C10F H10R 109.5 . . ?
Cl4 Sc4 C5H 99.24(13) . . ?
Cl4 Sc4 C3G 113.64(14) . . ?
C5H Sc4 C3G 146.89(18) . . ?
Cl4 Sc4 C5G 115.88(13) . . ?
C5H Sc4 C5G 113.98(17) . . ?
C3G Sc4 C5G 55.44(17) . . ?
Cl4 Sc4 C4H 132.03(12) . . ?
C5H Sc4 C4H 33.18(16) . . ?
C3G Sc4 C4H 113.71(17) . . ?
C5G Sc4 C4H 96.97(16) . . ?
Cl4 Sc4 C1G 84.65(13) . . ?
C5H Sc4 C1G 135.68(18) . . ?
C3G Sc4 C1G 55.52(18) . . ?
C5G Sc4 C1G 33.68(16) . . ?
C4H Sc4 C1G 129.73(17) . . ?
Cl4 Sc4 C2G 83.69(13) . . ?
C5H Sc4 C2G 168.55(18) . . ?
C3G Sc4 C2G 33.43(18) . . ?
C5G Sc4 C2G 55.32(16) . . ?
C4H Sc4 C2G 143.96(17) . . ?
C1G Sc4 C2G 33.20(17) . . ?
Cl4 Sc4 C2H 98.76(14) . . ?
C5H Sc4 C2H 55.13(16) . . ?
C3G Sc4 C2H 113.14(18) . . ?
C5G Sc4 C2H 145.33(19) . . ?
C4H Sc4 C2H 55.05(17) . . ?
C1G Sc4 C2H 168.25(17) . . ?
C2G Sc4 C2H 135.64(18) . . ?
Cl4 Sc4 C3H 131.96(13) . . ?
C5H Sc4 C3H 55.17(17) . . ?
C3G Sc4 C3H 97.14(18) . . ?
C5G Sc4 C3H 111.88(17) . . ?
C4H Sc4 C3H 33.07(17) . . ?
C1G Sc4 C3H 142.97(17) . . ?
C2G Sc4 C3H 130.00(19) . . ?
C2H Sc4 C3H 33.50(18) . . ?
Cl4 Sc4 C1H 80.89(12) . . ?
C5H Sc4 C1H 33.27(16) . . ?
C3G Sc4 C1H 146.24(18) . . ?
C5G Sc4 C1H 147.24(17) . . ?
C4H Sc4 C1H 55.01(16) . . ?
C1G Sc4 C1H 157.97(18) . . ?
C2G Sc4 C1H 157.31(17) . . ?
C2H Sc4 C1H 33.12(17) . . ?
C3H Sc4 C1H 55.23(17) . . ?
Cl4 Sc4 C4G 137.63(13) . . ?
C5H Sc4 C4G 118.92(17) . . ?
C3G Sc4 C4G 33.35(16) . . ?
C5G Sc4 C4G 33.46(17) . . ?
C4H Sc4 C4G 88.72(16) . . ?
C1G Sc4 C4G 55.67(17) . . ?
C2G Sc4 C4G 55.32(17) . . ?
C2H Sc4 C4G 117.39(18) . . ?
C3H Sc4 C4G 87.58(17) . . ?
C1H Sc4 C4G 141.42(17) . . ?
C2G C1G C5G 107.5(5) . . ?
C2G C1G C6G 127.3(5) . . ?
C5G C1G C6G 125.2(5) . . ?
C2G C1G Sc4 73.5(3) . . ?
C5G C1G Sc4 73.0(3) . . ?
C6G C1G Sc4 120.6(3) . . ?
C1G C2G C3G 108.5(4) . . ?
C1G C2G C7G 125.9(5) . . ?
C3G C2G C7G 125.5(5) . . ?
C1G C2G Sc4 73.3(3) . . ?
C3G C2G Sc4 72.9(3) . . ?
C7G C2G Sc4 122.5(3) . . ?
C2G C3G C4G 108.6(4) . . ?
C2G C3G C8G 125.2(5) . . ?
C4G C3G C8G 125.9(5) . . ?
C2G C3G Sc4 73.7(3) . . ?
C4G C3G Sc4 74.8(3) . . ?
C8G C3G Sc4 122.2(3) . . ?
C3G C4G C5G 106.8(4) . . ?
C3G C4G C9G 126.3(5) . . ?
C5G C4G C9G 125.6(5) . . ?
C3G C4G Sc4 71.9(3) . . ?
C5G C4G Sc4 71.9(3) . . ?
C9G C4G Sc4 131.5(4) . . ?
C4G C5G C1G 108.5(4) . . ?
C4G C5G C10G 125.1(5) . . ?
C1G C5G C10G 126.1(5) . . ?
C4G C5G Sc4 74.6(3) . . ?
C1G C5G Sc4 73.4(3) . . ?
C10G C5G Sc4 122.3(3) . . ?
C1G C6G H6S 109.5 . . ?
C1G C6G H6T 109.5 . . ?
H6S C6G H6T 109.5 . . ?
C1G C6G H6U 109.5 . . ?
H6S C6G H6U 109.5 . . ?
H6T C6G H6U 109.5 . . ?
C2G C7G H7S 109.5 . . ?
C2G C7G H7T 109.5 . . ?
H7S C7G H7T 109.5 . . ?
C2G C7G H7U 109.5 . . ?
H7S C7G H7U 109.5 . . ?
H7T C7G H7U 109.5 . . ?
C3G C8G H8S 109.5 . . ?
C3G C8G H8T 109.5 . . ?
H8S C8G H8T 109.5 . . ?
C3G C8G H8U 109.5 . . ?
H8S C8G H8U 109.5 . . ?
H8T C8G H8U 109.5 . . ?
C4G C9G H9S 109.5 . . ?
C4G C9G H9T 109.5 . . ?
H9S C9G H9T 109.5 . . ?
C4G C9G H9U 109.5 . . ?
H9S C9G H9U 109.5 . . ?
H9T C9G H9U 109.5 . . ?
C5G C10G H10S 109.5 . . ?
C5G C10G H10T 109.5 . . ?
H10S C10G H10T 109.5 . . ?
C5G C10G H10U 109.5 . . ?
H10S C10G H10U 109.5 . . ?
H10T C10G H10U 109.5 . . ?
C2H C1H C5H 107.1(4) . . ?
C2H C1H C6H 127.3(5) . . ?
C5H C1H C6H 125.5(5) . . ?
C2H C1H Sc4 72.5(3) . . ?
C5H C1H Sc4 71.7(3) . . ?
C6H C1H Sc4 125.1(4) . . ?
C1H C2H C3H 108.6(4) . . ?
C1H C2H C7H 125.3(6) . . ?
C3H C2H C7H 125.9(6) . . ?
C1H C2H Sc4 74.4(3) . . ?
C3H C2H Sc4 74.1(3) . . ?
C7H C2H Sc4 121.3(4) . . ?
C4H C3H C2H 106.7(4) . . ?
C4H C3H C8H 127.9(5) . . ?
C2H C3H C8H 124.5(5) . . ?
C4H C3H Sc4 72.3(3) . . ?
C2H C3H Sc4 72.4(3) . . ?
C8H C3H Sc4 128.7(4) . . ?
C5H C4H C3H 108.9(4) . . ?
C5H C4H C9H 122.7(5) . . ?
C3H C4H C9H 127.4(5) . . ?
C5H C4H Sc4 72.9(3) . . ?
C3H C4H Sc4 74.6(3) . . ?
C9H C4H Sc4 127.7(4) . . ?
C4H C5H C1H 108.6(4) . . ?
C4H C5H C10H 125.8(5) . . ?
C1H C5H C10H 125.7(5) . . ?
C4H C5H Sc4 73.9(3) . . ?
C1H C5H Sc4 75.0(3) . . ?
C10H C5H Sc4 118.3(4) . . ?
C1H C6H H6V 109.5 . . ?
C1H C6H H6W 109.5 . . ?
H6V C6H H6W 109.5 . . ?
C1H C6H H6X 109.5 . . ?
H6V C6H H6X 109.5 . . ?
H6W C6H H6X 109.5 . . ?
C2H C7H H7V 109.5 . . ?
C2H C7H H7W 109.5 . . ?
H7V C7H H7W 109.5 . . ?
C2H C7H H7X 109.5 . . ?
H7V C7H H7X 109.5 . . ?
H7W C7H H7X 109.5 . . ?
C3H C8H H8V 109.5 . . ?
C3H C8H H8W 109.5 . . ?
H8V C8H H8W 109.5 . . ?
C3H C8H H8X 109.5 . . ?
H8V C8H H8X 109.5 . . ?
H8W C8H H8X 109.5 . . ?
C4H C9H H9V 109.5 . . ?
C4H C9H H9W 109.5 . . ?
H9V C9H H9W 109.5 . . ?
C4H C9H H9X 109.5 . . ?
H9V C9H H9X 109.5 . . ?
H9W C9H H9X 109.5 . . ?
C5H C10H H10V 109.5 . . ?
C5H C10H H10W 109.5 . . ?
H10V C10H H10W 109.5 . . ?
C5H C10H H10X 109.5 . . ?
H10V C10H H10X 109.5 . . ?
H10W C10H H10X 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
C5A C1A C2A C3A 1.2(6) . . . . ?
C6A C1A C2A C3A -174.0(5) . . . . ?
Sc1 C1A C2A C3A 66.6(3) . . . . ?
C5A C1A C2A C7A -179.4(5) . . . . ?
C6A C1A C2A C7A 5.4(9) . . . . ?
Sc1 C1A C2A C7A -114.1(5) . . . . ?
C5A C1A C2A Sc1 -65.4(4) . . . . ?
C6A C1A C2A Sc1 119.5(5) . . . . ?
C1A C2A C3A C4A 0.8(5) . . . . ?
C7A C2A C3A C4A -178.6(5) . . . . ?
Sc1 C2A C3A C4A 67.0(3) . . . . ?
C1A C2A C3A C8A 174.7(5) . . . . ?
C7A C2A C3A C8A -4.7(8) . . . . ?
Sc1 C2A C3A C8A -119.1(5) . . . . ?
C1A C2A C3A Sc1 -66.2(3) . . . . ?
C7A C2A C3A Sc1 114.4(5) . . . . ?
C2A C3A C4A C5A -2.5(6) . . . . ?
C8A C3A C4A C5A -176.2(5) . . . . ?
Sc1 C3A C4A C5A 62.9(3) . . . . ?
C2A C3A C4A C9A 164.7(5) . . . . ?
C8A C3A C4A C9A -9.0(9) . . . . ?
Sc1 C3A C4A C9A -129.9(5) . . . . ?
C2A C3A C4A Sc1 -65.4(3) . . . . ?
C8A C3A C4A Sc1 120.9(5) . . . . ?
C2A C1A C5A C4A -2.8(6) . . . . ?
C6A C1A C5A C4A 172.5(5) . . . . ?
Sc1 C1A C5A C4A -67.7(4) . . . . ?
C2A C1A C5A C10A -175.3(5) . . . . ?
C6A C1A C5A C10A 0.0(9) . . . . ?
Sc1 C1A C5A C10A 119.8(6) . . . . ?
C2A C1A C5A Sc1 64.9(3) . . . . ?
C6A C1A C5A Sc1 -119.8(5) . . . . ?
C3A C4A C5A C1A 3.3(6) . . . . ?
C9A C4A C5A C1A -164.4(5) . . . . ?
Sc1 C4A C5A C1A 66.3(4) . . . . ?
C3A C4A C5A C10A 175.9(5) . . . . ?
C9A C4A C5A C10A 8.3(8) . . . . ?
Sc1 C4A C5A C10A -121.0(5) . . . . ?
C3A C4A C5A Sc1 -63.0(3) . . . . ?
C9A C4A C5A Sc1 129.3(5) . . . . ?
C5B C1B C2B C3B 1.2(5) . . . . ?
C6B C1B C2B C3B -179.5(5) . . . . ?
Sc1 C1B C2B C3B -64.8(3) . . . . ?
C5B C1B C2B C7B -173.0(5) . . . . ?
C6B C1B C2B C7B 6.3(8) . . . . ?
Sc1 C1B C2B C7B 121.1(5) . . . . ?
C5B C1B C2B Sc1 66.0(3) . . . . ?
C6B C1B C2B Sc1 -114.7(5) . . . . ?
C1B C2B C3B C4B -2.7(5) . . . . ?
C7B C2B C3B C4B 171.4(5) . . . . ?
Sc1 C2B C3B C4B -66.7(3) . . . . ?
C1B C2B C3B C8B -177.0(5) . . . . ?
C7B C2B C3B C8B -2.9(8) . . . . ?
Sc1 C2B C3B C8B 119.0(5) . . . . ?
C1B C2B C3B Sc1 64.0(3) . . . . ?
C7B C2B C3B Sc1 -121.9(5) . . . . ?
C2B C3B C4B C5B 3.3(6) . . . . ?
C8B C3B C4B C5B 177.5(5) . . . . ?
Sc1 C3B C4B C5B -63.3(4) . . . . ?
C2B C3B C4B C9B -168.6(5) . . . . ?
C8B C3B C4B C9B 5.7(8) . . . . ?
Sc1 C3B C4B C9B 124.8(5) . . . . ?
C2B C3B C4B Sc1 66.6(3) . . . . ?
C8B C3B C4B Sc1 -119.2(5) . . . . ?
C2B C1B C5B C4B 0.8(5) . . . . ?
C6B C1B C5B C4B -178.5(5) . . . . ?
Sc1 C1B C5B C4B 67.5(4) . . . . ?
C2B C1B C5B C10B 173.4(5) . . . . ?
C6B C1B C5B C10B -5.9(8) . . . . ?
Sc1 C1B C5B C10B -119.9(5) . . . . ?
C2B C1B C5B Sc1 -66.7(3) . . . . ?
C6B C1B C5B Sc1 114.0(5) . . . . ?
C3B C4B C5B C1B -2.5(6) . . . . ?
C9B C4B C5B C1B 169.1(5) . . . . ?
Sc1 C4B C5B C1B -66.6(3) . . . . ?
C3B C4B C5B C10B -174.8(5) . . . . ?
C9B C4B C5B C10B -3.3(9) . . . . ?
Sc1 C4B C5B C10B 121.1(5) . . . . ?
C3B C4B C5B Sc1 64.1(4) . . . . ?
C9B C4B C5B Sc1 -124.3(5) . . . . ?
C5C C1C C2C C3C -0.4(5) . . . . ?
C6C C1C C2C C3C 177.4(5) . . . . ?
Sc2 C1C C2C C3C -66.2(3) . . . . ?
C5C C1C C2C C7C -177.1(5) . . . . ?
C6C C1C C2C C7C 0.7(8) . . . . ?
Sc2 C1C C2C C7C 117.0(5) . . . . ?
C5C C1C C2C Sc2 65.9(3) . . . . ?
C6C C1C C2C Sc2 -116.4(5) . . . . ?
C1C C2C C3C C4C -1.9(5) . . . . ?
C7C C2C C3C C4C 174.9(4) . . . . ?
Sc2 C2C C3C C4C -67.9(3) . . . . ?
C1C C2C C3C C8C -175.3(4) . . . . ?
C7C C2C C3C C8C 1.5(8) . . . . ?
Sc2 C2C C3C C8C 118.7(5) . . . . ?
C1C C2C C3C Sc2 66.0(3) . . . . ?
C7C C2C C3C Sc2 -117.2(5) . . . . ?
C2C C3C C4C C5C 3.4(5) . . . . ?
C8C C3C C4C C5C 176.7(5) . . . . ?
Sc2 C3C C4C C5C -62.8(3) . . . . ?
C2C C3C C4C C9C -165.2(5) . . . . ?
C8C C3C C4C C9C 8.1(8) . . . . ?
Sc2 C3C C4C C9C 128.6(5) . . . . ?
C2C C3C C4C Sc2 66.3(3) . . . . ?
C8C C3C C4C Sc2 -120.5(5) . . . . ?
C2C C1C C5C C4C 2.5(5) . . . . ?
C6C C1C C5C C4C -175.4(4) . . . . ?
Sc2 C1C C5C C4C 67.8(3) . . . . ?
C2C C1C C5C C10C 176.6(4) . . . . ?
C6C C1C C5C C10C -1.2(8) . . . . ?
Sc2 C1C C5C C10C -118.0(5) . . . . ?
C2C C1C C5C Sc2 -65.3(3) . . . . ?
C6C C1C C5C Sc2 116.8(5) . . . . ?
C3C C4C C5C C1C -3.6(5) . . . . ?
C9C C4C C5C C1C 165.3(5) . . . . ?
Sc2 C4C C5C C1C -66.4(3) . . . . ?
C3C C4C C5C C10C -177.6(5) . . . . ?
C9C C4C C5C C10C -8.7(8) . . . . ?
Sc2 C4C C5C C10C 119.6(5) . . . . ?
C3C C4C C5C Sc2 62.8(3) . . . . ?
C9C C4C C5C Sc2 -128.3(5) . . . . ?
C5D C1D C2D C3D 2.0(6) . . . . ?
C6D C1D C2D C3D -173.4(5) . . . . ?
Sc2 C1D C2D C3D 65.8(4) . . . . ?
C5D C1D C2D C7D 176.8(5) . . . . ?
C6D C1D C2D C7D 1.4(8) . . . . ?
Sc2 C1D C2D C7D -119.4(5) . . . . ?
C5D C1D C2D Sc2 -63.8(3) . . . . ?
C6D C1D C2D Sc2 120.8(5) . . . . ?
C1D C2D C3D C4D -1.8(6) . . . . ?
C7D C2D C3D C4D -176.7(5) . . . . ?
Sc2 C2D C3D C4D 64.5(3) . . . . ?
C1D C2D C3D C8D 166.7(5) . . . . ?
C7D C2D C3D C8D -8.2(8) . . . . ?
Sc2 C2D C3D C8D -127.0(5) . . . . ?
C1D C2D C3D Sc2 -66.3(4) . . . . ?
C7D C2D C3D Sc2 118.8(5) . . . . ?
C2D C3D C4D C5D 0.9(6) . . . . ?
C8D C3D C4D C5D -167.0(5) . . . . ?
Sc2 C3D C4D C5D 66.2(3) . . . . ?
C2D C3D C4D C9D 173.5(5) . . . . ?
C8D C3D C4D C9D 5.5(8) . . . . ?
Sc2 C3D C4D C9D -121.2(5) . . . . ?
C2D C3D C4D Sc2 -65.3(4) . . . . ?
C8D C3D C4D Sc2 126.8(5) . . . . ?
C2D C1D C5D C4D -1.4(6) . . . . ?
C6D C1D C5D C4D 173.8(5) . . . . ?
Sc2 C1D C5D C4D -65.9(3) . . . . ?
C2D C1D C5D C10D 179.4(5) . . . . ?
C6D C1D C5D C10D -5.3(9) . . . . ?
Sc2 C1D C5D C10D 114.9(5) . . . . ?
C2D C1D C5D Sc2 64.5(4) . . . . ?
C6D C1D C5D Sc2 -120.3(5) . . . . ?
C3D C4D C5D C1D 0.3(6) . . . . ?
C9D C4D C5D C1D -172.6(5) . . . . ?
Sc2 C4D C5D C1D 67.1(3) . . . . ?
C3D C4D C5D C10D 179.5(5) . . . . ?
C9D C4D C5D C10D 6.6(8) . . . . ?
Sc2 C4D C5D C10D -113.7(5) . . . . ?
C3D C4D C5D Sc2 -66.8(3) . . . . ?
C9D C4D C5D Sc2 120.3(5) . . . . ?
C5E C1E C2E C3E 3.1(6) . . . . ?
C6E C1E C2E C3E -177.4(5) . . . . ?
Sc3 C1E C2E C3E -63.7(4) . . . . ?
C5E C1E C2E C7E -172.3(5) . . . . ?
C6E C1E C2E C7E 7.2(8) . . . . ?
Sc3 C1E C2E C7E 120.9(5) . . . . ?
C5E C1E C2E Sc3 66.8(4) . . . . ?
C6E C1E C2E Sc3 -113.8(5) . . . . ?
C1E C2E C3E C4E -3.8(6) . . . . ?
C7E C2E C3E C4E 171.7(5) . . . . ?
Sc3 C2E C3E C4E -66.2(4) . . . . ?
C1E C2E C3E C8E -178.1(5) . . . . ?
C7E C2E C3E C8E -2.6(9) . . . . ?
Sc3 C2E C3E C8E 119.4(6) . . . . ?
C1E C2E C3E Sc3 62.4(4) . . . . ?
C7E C2E C3E Sc3 -122.0(5) . . . . ?
C2E C3E C4E C5E 3.0(6) . . . . ?
C8E C3E C4E C5E 177.6(5) . . . . ?
Sc3 C3E C4E C5E -64.1(3) . . . . ?
C2E C3E C4E C9E -166.4(5) . . . . ?
C8E C3E C4E C9E 8.2(8) . . . . ?
Sc3 C3E C4E C9E 126.5(5) . . . . ?
C2E C3E C4E Sc3 67.1(4) . . . . ?
C8E C3E C4E Sc3 -118.3(5) . . . . ?
C2E C1E C5E C4E -1.3(6) . . . . ?
C6E C1E C5E C4E 179.3(5) . . . . ?
Sc3 C1E C5E C4E 67.4(3) . . . . ?
C2E C1E C5E C10E 172.0(5) . . . . ?
C6E C1E C5E C10E -7.4(8) . . . . ?
Sc3 C1E C5E C10E -119.3(5) . . . . ?
C2E C1E C5E Sc3 -68.7(4) . . . . ?
C6E C1E C5E Sc3 111.9(5) . . . . ?
C3E C4E C5E C1E -1.1(6) . . . . ?
C9E C4E C5E C1E 168.0(5) . . . . ?
Sc3 C4E C5E C1E -66.0(3) . . . . ?
C3E C4E C5E C10E -174.0(5) . . . . ?
C9E C4E C5E C10E -5.0(9) . . . . ?
Sc3 C4E C5E C10E 121.0(6) . . . . ?
C3E C4E C5E Sc3 65.0(4) . . . . ?
C9E C4E C5E Sc3 -126.0(5) . . . . ?
C5F C1F C2F C3F 0.2(6) . . . . ?
C6F C1F C2F C3F -176.6(5) . . . . ?
Sc3 C1F C2F C3F 66.2(4) . . . . ?
C5F C1F C2F C7F 177.3(5) . . . . ?
C6F C1F C2F C7F 0.5(9) . . . . ?
Sc3 C1F C2F C7F -116.7(5) . . . . ?
C5F C1F C2F Sc3 -66.0(4) . . . . ?
C6F C1F C2F Sc3 117.2(5) . . . . ?
C1F C2F C3F C4F 0.8(6) . . . . ?
C7F C2F C3F C4F -176.3(5) . . . . ?
Sc3 C2F C3F C4F 67.4(4) . . . . ?
C1F C2F C3F C8F 175.2(5) . . . . ?
C7F C2F C3F C8F -1.9(9) . . . . ?
Sc3 C2F C3F C8F -118.3(5) . . . . ?
C1F C2F C3F Sc3 -66.5(4) . . . . ?
C7F C2F C3F Sc3 116.4(5) . . . . ?
C2F C3F C4F C5F -1.6(6) . . . . ?
C8F C3F C4F C5F -176.0(5) . . . . ?
Sc3 C3F C4F C5F 64.4(4) . . . . ?
C2F C3F C4F C9F 164.0(5) . . . . ?
C8F C3F C4F C9F -10.4(9) . . . . ?
Sc3 C3F C4F C9F -130.0(6) . . . . ?
C2F C3F C4F Sc3 -66.0(4) . . . . ?
C8F C3F C4F Sc3 119.6(6) . . . . ?
C3F C4F C5F C1F 1.7(6) . . . . ?
C9F C4F C5F C1F -164.6(6) . . . . ?
Sc3 C4F C5F C1F 65.5(4) . . . . ?
C3F C4F C5F C10F 173.8(5) . . . . ?
C9F C4F C5F C10F 7.4(9) . . . . ?
Sc3 C4F C5F C10F -122.5(6) . . . . ?
C3F C4F C5F Sc3 -63.8(4) . . . . ?
C9F C4F C5F Sc3 129.9(6) . . . . ?
C2F C1F C5F C4F -1.2(6) . . . . ?
C6F C1F C5F C4F 175.7(5) . . . . ?
Sc3 C1F C5F C4F -66.6(4) . . . . ?
C2F C1F C5F C10F -173.4(5) . . . . ?
C6F C1F C5F C10F 3.5(9) . . . . ?
Sc3 C1F C5F C10F 121.3(6) . . . . ?
C2F C1F C5F Sc3 65.3(4) . . . . ?
C6F C1F C5F Sc3 -117.8(5) . . . . ?
C5G C1G C2G C3G 0.6(5) . . . . ?
C6G C1G C2G C3G 178.8(5) . . . . ?
Sc4 C1G C2G C3G -64.9(3) . . . . ?
C5G C1G C2G C7G -176.1(5) . . . . ?
C6G C1G C2G C7G 2.1(8) . . . . ?
Sc4 C1G C2G C7G 118.4(5) . . . . ?
C5G C1G C2G Sc4 65.5(3) . . . . ?
C6G C1G C2G Sc4 -116.3(5) . . . . ?
C1G C2G C3G C4G -2.1(6) . . . . ?
C7G C2G C3G C4G 174.6(5) . . . . ?
Sc4 C2G C3G C4G -67.3(3) . . . . ?
C1G C2G C3G C8G -176.6(5) . . . . ?
C7G C2G C3G C8G 0.1(8) . . . . ?
Sc4 C2G C3G C8G 118.2(5) . . . . ?
C1G C2G C3G Sc4 65.2(3) . . . . ?
C7G C2G C3G Sc4 -118.1(5) . . . . ?
C2G C3G C4G C5G 2.7(5) . . . . ?
C8G C3G C4G C5G 177.1(5) . . . . ?
Sc4 C3G C4G C5G -63.8(3) . . . . ?
C2G C3G C4G C9G -164.9(5) . . . . ?
C8G C3G C4G C9G 9.6(8) . . . . ?
Sc4 C3G C4G C9G 128.6(5) . . . . ?
C2G C3G C4G Sc4 66.5(3) . . . . ?
C8G C3G C4G Sc4 -119.0(5) . . . . ?
C3G C4G C5G C1G -2.3(5) . . . . ?
C9G C4G C5G C1G 165.4(5) . . . . ?
Sc4 C4G C5G C1G -66.1(3) . . . . ?
C3G C4G C5G C10G -177.2(4) . . . . ?
C9G C4G C5G C10G -9.5(8) . . . . ?
Sc4 C4G C5G C10G 119.0(5) . . . . ?
C3G C4G C5G Sc4 63.8(3) . . . . ?
C9G C4G C5G Sc4 -128.5(5) . . . . ?
C2G C1G C5G C4G 1.0(5) . . . . ?
C6G C1G C5G C4G -177.2(4) . . . . ?
Sc4 C1G C5G C4G 66.9(3) . . . . ?
C2G C1G C5G C10G 175.9(5) . . . . ?
C6G C1G C5G C10G -2.4(8) . . . . ?
Sc4 C1G C5G C10G -118.2(5) . . . . ?
C2G C1G C5G Sc4 -65.9(3) . . . . ?
C6G C1G C5G Sc4 115.8(5) . . . . ?
C5H C1H C2H C3H 3.0(6) . . . . ?
C6H C1H C2H C3H -172.1(5) . . . . ?
Sc4 C1H C2H C3H 66.8(4) . . . . ?
C5H C1H C2H C7H 178.6(5) . . . . ?
C6H C1H C2H C7H 3.6(9) . . . . ?
Sc4 C1H C2H C7H -117.6(6) . . . . ?
C5H C1H C2H Sc4 -63.8(3) . . . . ?
C6H C1H C2H Sc4 121.2(5) . . . . ?
C1H C2H C3H C4H -2.3(6) . . . . ?
C7H C2H C3H C4H -177.9(5) . . . . ?
Sc4 C2H C3H C4H 64.7(4) . . . . ?
C1H C2H C3H C8H 167.7(5) . . . . ?
C7H C2H C3H C8H -7.9(9) . . . . ?
Sc4 C2H C3H C8H -125.3(5) . . . . ?
C1H C2H C3H Sc4 -66.9(4) . . . . ?
C7H C2H C3H Sc4 117.4(6) . . . . ?
C2H C3H C4H C5H 0.7(6) . . . . ?
C8H C3H C4H C5H -168.9(5) . . . . ?
Sc4 C3H C4H C5H 65.4(4) . . . . ?
C2H C3H C4H C9H 169.3(5) . . . . ?
C8H C3H C4H C9H -0.3(9) . . . . ?
Sc4 C3H C4H C9H -126.0(5) . . . . ?
C2H C3H C4H Sc4 -64.7(4) . . . . ?
C8H C3H C4H Sc4 125.7(6) . . . . ?
C3H C4H C5H C1H 1.1(6) . . . . ?
C9H C4H C5H C1H -168.1(5) . . . . ?
Sc4 C4H C5H C1H 67.6(4) . . . . ?
C3H C4H C5H C10H 179.9(5) . . . . ?
C9H C4H C5H C10H 10.7(8) . . . . ?
Sc4 C4H C5H C10H -113.6(5) . . . . ?
C3H C4H C5H Sc4 -66.5(4) . . . . ?
C9H C4H C5H Sc4 124.3(5) . . . . ?
C2H C1H C5H C4H -2.5(6) . . . . ?
C6H C1H C5H C4H 172.6(5) . . . . ?
Sc4 C1H C5H C4H -66.9(4) . . . . ?
C2H C1H C5H C10H 178.7(5) . . . . ?
C6H C1H C5H C10H -6.1(8) . . . . ?
Sc4 C1H C5H C10H 114.4(5) . . . . ?
C2H C1H C5H Sc4 64.3(3) . . . . ?
C6H C1H C5H Sc4 -120.5(5) . . . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-4

