# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2a
_audit_block_doi                 10.5517/ccdc.csd.cc1p6m8s
_database_code_depnum_ccdc_archive 'CCDC 1555495'
_audit_update_record             
;
2017-06-11 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H60 Cl2 Li O4 Sc Si2'
_chemical_formula_sum            'C38 H60 Cl2 Li O4 Sc Si2'
_chemical_formula_weight         759.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Si Sc Cl Li'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.55479(19)
_cell_length_b                   13.3494(4)
_cell_length_c                   14.7909(5)
_cell_angle_alpha                89.352(3)
_cell_angle_beta                 70.920(2)
_cell_angle_gamma                89.305(2)
_cell_volume                     2342.52(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31767
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.9290
_cell_measurement_theta_min      3.5510
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.841
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67633
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.549
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  77.00   0.50   15.00    --   -9.80  57.00   0.00  234
  2  ω    -40.00  21.00   0.50   15.00    --   -9.80  57.00  30.00  122
  3  ω    -51.00 -14.00   0.50   15.00    --   -9.80  80.00 -77.23   74
  4  ω    -33.00  29.00   0.50   15.00    --   -9.80 -82.00 -90.00  124
  5  ω     50.00  76.00   0.50   15.00    --   -9.80  57.00  30.00   52
  6  ω    -81.00  80.00   0.50   15.00    --   -9.80  19.00 -60.00  322
  7  ω    -13.00  98.00   0.50   15.00    --   10.00  38.00 150.00  222
  8  ω    -32.00  24.00   0.50   15.00    --   10.00 -82.00 150.00  112
  9  ω    -32.00  51.00   0.50   15.00    --   10.00 -80.00 103.73  166
 10  ω    -11.00  97.00   0.50   15.00    --   10.00  57.00   0.00  216
 11  ω    -11.00  99.00   0.50   15.00    --   10.00  57.00-120.00  220
 12  ω    -14.00  51.00   0.50   15.00    --   10.00 -80.00-171.81  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0020439000
_diffrn_orient_matrix_UB_12      -0.0524963000
_diffrn_orient_matrix_UB_13      -0.0073897000
_diffrn_orient_matrix_UB_21      -0.0103876000
_diffrn_orient_matrix_UB_22      -0.0082670000
_diffrn_orient_matrix_UB_23      0.0495928000
_diffrn_orient_matrix_UB_31      -0.0588383000
_diffrn_orient_matrix_UB_32      0.0001179000
_diffrn_orient_matrix_UB_33      0.0078396000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6861
_reflns_number_total             7818
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7818
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2402
_refine_ls_wR_factor_ref         0.2498
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C31
 1.45 with sigma of 0.01
 O4-C34
 1.45 with sigma of 0.01
 C33-C34
 1.54 with sigma of 0.01
 C33-C32
 1.54 with sigma of 0.01
 C31-C32
 1.54 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C38(H38A,H38B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.31478(3) 0.29927(3) 0.32950(4) 0.0296(2) Uani 1 1 d . . . . .
Si1 Si 0.38077(6) 0.07033(5) 0.18715(5) 0.0313(2) Uani 1 1 d . . . . .
Si2 Si 0.20553(7) 0.32526(7) 0.58919(7) 0.0516(3) Uani 1 1 d . . . . .
C1 C 0.3307(2) 0.13070(17) 0.30516(19) 0.0275(5) Uani 1 1 d . . . . .
C2 C 0.29066(19) 0.08418(17) 0.39083(17) 0.0251(5) Uani 1 1 d . . . . .
C3 C 0.25854(19) 0.1413(2) 0.48443(19) 0.0308(5) Uani 1 1 d . . . . .
C4 C 0.2531(2) 0.2443(2) 0.4832(2) 0.0341(6) Uani 1 1 d . . . . .
C5 C 0.2405(2) 0.0806(2) 0.5733(2) 0.0363(6) Uani 1 1 d . . . . .
C6 C 0.1400(3) 0.0326(3) 0.6210(2) 0.0514(8) Uani 1 1 d . . . . .
H6 H 0.0812 0.0347 0.5936 0.062 Uiso 1 1 calc R . . . .
C7 C 0.1219(4) -0.0178(4) 0.7063(3) 0.0758(13) Uani 1 1 d . . . . .
H7 H 0.0512 -0.0479 0.7383 0.091 Uiso 1 1 calc R . . . .
C8 C 0.2123(4) -0.0243(4) 0.7462(3) 0.0799(13) Uani 1 1 d . . . . .
H8 H 0.2027 -0.0600 0.8042 0.096 Uiso 1 1 calc R . . . .
C9 C 0.3110(4) 0.0212(3) 0.6998(3) 0.0652(10) Uani 1 1 d . . . . .
H9 H 0.3706 0.0177 0.7261 0.078 Uiso 1 1 calc R . . . .
C10 C 0.3269(3) 0.0733(3) 0.6140(2) 0.0468(7) Uani 1 1 d . . . . .
H10 H 0.3972 0.1043 0.5827 0.056 Uiso 1 1 calc R . . . .
C11 C 0.2695(2) -0.02672(19) 0.40140(19) 0.0320(5) Uani 1 1 d . . . . .
C12 C 0.1738(2) -0.0648(2) 0.3854(3) 0.0443(7) Uani 1 1 d . . . . .
H12 H 0.1214 -0.0195 0.3727 0.053 Uiso 1 1 calc R . . . .
C13 C 0.1534(3) -0.1664(2) 0.3875(3) 0.0546(9) Uani 1 1 d . . . . .
H13 H 0.0864 -0.1900 0.3787 0.066 Uiso 1 1 calc R . . . .
C14 C 0.2308(3) -0.2339(2) 0.4025(3) 0.0581(9) Uani 1 1 d . . . . .
H14 H 0.2185 -0.3039 0.4017 0.070 Uiso 1 1 calc R . . . .
C15 C 0.3249(3) -0.1990(3) 0.4185(2) 0.0534(9) Uani 1 1 d . . . . .
H15 H 0.3776 -0.2451 0.4295 0.064 Uiso 1 1 calc R . . . .
C16 C 0.3444(2) -0.0966(2) 0.4187(2) 0.0384(6) Uani 1 1 d . . . . .
H16 H 0.4098 -0.0738 0.4308 0.046 Uiso 1 1 calc R . . . .
C17 C 0.1463(4) 0.2684(4) 0.7122(3) 0.0845(15) Uani 1 1 d . . . . .
H17A H 0.0847 0.2232 0.7139 0.127 Uiso 1 1 calc GR . . . .
H17B H 0.1177 0.3217 0.7592 0.127 Uiso 1 1 calc GR . . . .
H17C H 0.2057 0.2306 0.7275 0.127 Uiso 1 1 calc GR . . . .
C18 C 0.0852(3) 0.4052(3) 0.5783(4) 0.0797(15) Uani 1 1 d . . . . .
H18A H 0.1124 0.4728 0.5573 0.119 Uiso 1 1 calc GR . . . .
H18B H 0.0256 0.4087 0.6406 0.119 Uiso 1 1 calc GR . . . .
H18C H 0.0552 0.3756 0.5314 0.119 Uiso 1 1 calc GR . . . .
C19 C 0.3232(3) 0.4080(4) 0.5923(3) 0.0767(14) Uani 1 1 d . . . . .
H19A H 0.3822 0.3674 0.6053 0.115 Uiso 1 1 calc GR . . . .
H19B H 0.2946 0.4579 0.6428 0.115 Uiso 1 1 calc GR . . . .
H19C H 0.3546 0.4422 0.5304 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.2833(3) 0.1013(3) 0.1181(3) 0.0503(8) Uani 1 1 d . . . . .
H20A H 0.2139 0.0627 0.1440 0.075 Uiso 1 1 calc GR . . . .
H20B H 0.3200 0.0843 0.0506 0.075 Uiso 1 1 calc GR . . . .
H20C H 0.2652 0.1730 0.1235 0.075 Uiso 1 1 calc GR . . . .
C21 C 0.4060(3) -0.0705(2) 0.1794(2) 0.0513(8) Uani 1 1 d . . . . .
H21A H 0.4386 -0.0920 0.2284 0.077 Uiso 1 1 calc GR . . . .
H21B H 0.4583 -0.0874 0.1160 0.077 Uiso 1 1 calc GR . . . .
H21C H 0.3343 -0.1047 0.1899 0.077 Uiso 1 1 calc GR . . . .
C22 C 0.5254(2) 0.1176(2) 0.12010(19) 0.0392(6) Uani 1 1 d . . . . .
H22A H 0.5243 0.1910 0.1193 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.5490 0.0928 0.0543 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.5785 0.0936 0.1517 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.0613(2) 0.2232(2) 0.3668(3) 0.0480(8) Uani 1 1 d . . . . .
H23A H 0.0595 0.2100 0.4333 0.058 Uiso 1 1 calc R . . . .
H23B H 0.0761 0.1597 0.3308 0.058 Uiso 1 1 calc R . . . .
C24 C -0.0483(3) 0.2739(4) 0.3641(4) 0.0800(15) Uani 1 1 d . . . . .
H24A H -0.1058 0.2232 0.3656 0.096 Uiso 1 1 calc R . . . .
H24B H -0.0791 0.3192 0.4192 0.096 Uiso 1 1 calc R . . . .
C25 C -0.0152(4) 0.3319(4) 0.2716(4) 0.0733(12) Uani 1 1 d . . . . .
H25A H -0.0694 0.3869 0.2736 0.088 Uiso 1 1 calc R . . . .
H25B H -0.0099 0.2878 0.2169 0.088 Uiso 1 1 calc R . . . .
C26 C 0.1005(3) 0.3726(3) 0.2654(4) 0.0741(14) Uani 1 1 d . . . . .
H26A H 0.1506 0.3766 0.1981 0.089 Uiso 1 1 calc R . . . .
H26B H 0.0934 0.4399 0.2942 0.089 Uiso 1 1 calc R . . . .
C27 C 0.5737(3) 0.3772(3) 0.2734(5) 0.0895(18) Uani 1 1 d . . . . .
H27A H 0.5682 0.4408 0.3084 0.107 Uiso 1 1 calc R . . . .
H27B H 0.5645 0.3917 0.2106 0.107 Uiso 1 1 calc R . . . .
C28 C 0.6876(3) 0.3242(4) 0.2606(3) 0.0691(11) Uani 1 1 d . . . . .
H28A H 0.7088 0.2780 0.2056 0.083 Uiso 1 1 calc R . . . .
H28B H 0.7490 0.3728 0.2531 0.083 Uiso 1 1 calc R . . . .
C29 C 0.6589(3) 0.2698(4) 0.3527(3) 0.0701(12) Uani 1 1 d . . . . .
H29A H 0.6636 0.3150 0.4039 0.084 Uiso 1 1 calc R . . . .
H29B H 0.7117 0.2129 0.3480 0.084 Uiso 1 1 calc R . . . .
C30 C 0.5400(2) 0.2323(3) 0.3748(3) 0.0498(8) Uani 1 1 d . . . . .
H30A H 0.5396 0.1649 0.3477 0.060 Uiso 1 1 calc R . . . .
H30B H 0.5004 0.2296 0.4446 0.060 Uiso 1 1 calc R . . . .
C31 C 0.5310(3) 0.6780(3) 0.2081(3) 0.0649(10) Uani 1 1 d D . . . .
H31A H 0.5577 0.6663 0.2634 0.078 Uiso 1 1 calc R . . . .
H31B H 0.4594 0.7166 0.2289 0.078 Uiso 1 1 calc R . . . .
C32 C 0.6258(4) 0.7326(4) 0.1198(4) 0.0847(15) Uani 1 1 d D . . . .
H32A H 0.5915 0.7623 0.0741 0.102 Uiso 1 1 calc R . . . .
H32B H 0.6638 0.7860 0.1434 0.102 Uiso 1 1 calc R . . . .
C33 C 0.7035(5) 0.6548(4) 0.0757(5) 0.0959(17) Uani 1 1 d D . . . .
H33A H 0.7569 0.6400 0.1108 0.115 Uiso 1 1 calc R . . . .
H33B H 0.7459 0.6704 0.0080 0.115 Uiso 1 1 calc R . . . .
C34 C 0.6209(4) 0.5708(4) 0.0852(3) 0.0815(14) Uani 1 1 d D . . . .
H34A H 0.6025 0.5657 0.0253 0.098 Uiso 1 1 calc R . . . .
H34B H 0.6561 0.5066 0.0951 0.098 Uiso 1 1 calc R . . . .
C35 C 0.1734(3) 0.6396(3) 0.1819(3) 0.0652(10) Uani 1 1 d . . . . .
H35A H 0.1548 0.6527 0.2511 0.078 Uiso 1 1 calc R . . . .
H35B H 0.1245 0.5852 0.1737 0.078 Uiso 1 1 calc R . . . .
C36 C 0.1561(3) 0.7305(4) 0.1317(4) 0.0741(13) Uani 1 1 d . . . . .
H36A H 0.1673 0.7915 0.1649 0.089 Uiso 1 1 calc R . . . .
H36B H 0.0795 0.7325 0.1263 0.089 Uiso 1 1 calc R . . . .
C37 C 0.2449(3) 0.7213(5) 0.0346(4) 0.0812(14) Uani 1 1 d . . . . .
H37A H 0.2646 0.7875 0.0032 0.097 Uiso 1 1 calc R . . . .
H37B H 0.2205 0.6766 -0.0076 0.097 Uiso 1 1 calc R . . . .
C38 C 0.3421(3) 0.6761(3) 0.0609(2) 0.0500(8) Uani 1 1 d . . . . .
H38A H 0.3929 0.6374 0.0068 0.060 Uiso 1 1 calc R . . . .
H38B H 0.3861 0.7289 0.0787 0.060 Uiso 1 1 calc R . . . .
Cl1 Cl 0.38299(8) 0.35571(5) 0.14954(6) 0.0546(3) Uani 1 1 d . . . . .
Cl2 Cl 0.29774(6) 0.48925(5) 0.36019(7) 0.0502(3) Uani 1 1 d . . . . .
Li1 Li 0.3748(5) 0.5234(4) 0.1962(5) 0.0570(15) Uani 1 1 d . . . . .
O1 O 0.14389(16) 0.29866(14) 0.32049(19) 0.0445(5) Uani 1 1 d . . . . .
O2 O 0.48825(16) 0.30631(14) 0.32876(18) 0.0426(5) Uani 1 1 d . . . . .
O3 O 0.28966(19) 0.61176(17) 0.1409(2) 0.0562(6) Uani 1 1 d . . . . .
O4 O 0.52041(19) 0.58686(16) 0.16286(19) 0.0525(6) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 C1 2.279(2) . ?
Sc1 C4 2.266(3) . ?
Sc1 Cl1 2.6202(10) . ?
Sc1 Cl2 2.5755(8) . ?
Sc1 O1 2.1928(19) . ?
Sc1 O2 2.1775(19) . ?
Si1 C1 1.842(3) . ?
Si1 C20 1.872(3) . ?
Si1 C21 1.902(3) . ?
Si1 C22 1.875(3) . ?
Si2 C4 1.842(3) . ?
Si2 C17 1.881(5) . ?
Si2 C18 1.888(4) . ?
Si2 C19 1.869(4) . ?
C1 C2 1.348(4) . ?
C2 C3 1.520(3) . ?
C2 C11 1.505(3) . ?
C3 C4 1.376(4) . ?
C3 C5 1.490(4) . ?
C5 C6 1.389(4) . ?
C5 C10 1.403(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.441(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.352(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(4) . ?
C11 C16 1.397(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.538(5) . ?
C23 O1 1.451(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.502(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.530(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 O1 1.481(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.543(5) . ?
C27 O2 1.466(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.475(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.510(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 O2 1.455(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.624(5) . ?
C31 O4 1.424(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.425(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.510(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 O4 1.417(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.466(6) . ?
C35 O3 1.432(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.507(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.513(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O3 1.433(4) . ?
Cl1 Li1 2.341(5) . ?
Cl2 Li1 2.341(7) . ?
Li1 O3 1.930(7) . ?
Li1 O4 1.934(6) . ?

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
C1 Sc1 Cl1 97.68(7) . . ?
C1 Sc1 Cl2 178.82(7) . . ?
C4 Sc1 C1 80.16(10) . . ?
C4 Sc1 Cl1 177.54(7) . . ?
C4 Sc1 Cl2 98.85(7) . . ?
Cl2 Sc1 Cl1 83.32(3) . . ?
O1 Sc1 C1 90.67(8) . . ?
O1 Sc1 C4 92.03(9) . . ?
O1 Sc1 Cl1 86.81(7) . . ?
O1 Sc1 Cl2 90.01(5) . . ?
O2 Sc1 C1 91.01(8) . . ?
O2 Sc1 C4 92.06(9) . . ?
O2 Sc1 Cl1 89.15(7) . . ?
O2 Sc1 Cl2 88.38(5) . . ?
O2 Sc1 O1 175.80(8) . . ?
C1 Si1 C20 110.12(14) . . ?
C1 Si1 C21 119.60(12) . . ?
C1 Si1 C22 108.70(12) . . ?
C20 Si1 C21 107.28(16) . . ?
C20 Si1 C22 109.46(15) . . ?
C22 Si1 C21 101.09(15) . . ?
C4 Si2 C17 120.20(19) . . ?
C4 Si2 C18 107.56(19) . . ?
C4 Si2 C19 109.76(16) . . ?
C17 Si2 C18 103.2(2) . . ?
C19 Si2 C17 106.3(3) . . ?
C19 Si2 C18 109.3(2) . . ?
Si1 C1 Sc1 125.00(13) . . ?
C2 C1 Sc1 108.31(17) . . ?
C2 C1 Si1 126.56(18) . . ?
C1 C2 C3 122.1(2) . . ?
C1 C2 C11 123.0(2) . . ?
C11 C2 C3 114.9(2) . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 C5 123.5(2) . . ?
C5 C3 C2 116.7(2) . . ?
Si2 C4 Sc1 125.15(15) . . ?
C3 C4 Sc1 109.09(18) . . ?
C3 C4 Si2 125.8(2) . . ?
C6 C5 C3 123.2(3) . . ?
C6 C5 C10 117.3(3) . . ?
C10 C5 C3 119.4(3) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.7(3) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(4) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(4) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C2 119.0(2) . . ?
C16 C11 C2 124.0(2) . . ?
C16 C11 C12 116.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16 119.4 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.3 . . ?
C24 C23 H23A 111.5 . . ?
C24 C23 H23B 111.5 . . ?
O1 C23 H23A 111.5 . . ?
O1 C23 H23B 111.5 . . ?
O1 C23 C24 101.3(3) . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.8 . . ?
C25 C24 C23 105.0(3) . . ?
C25 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
C24 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C24 C25 C26 102.4(4) . . ?
H25A C25 H25B 109.2 . . ?
C26 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
O1 C26 C25 103.9(3) . . ?
O1 C26 H26A 111.0 . . ?
O1 C26 H26B 111.0 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
O2 C27 H27A 110.8 . . ?
O2 C27 H27B 110.8 . . ?
O2 C27 C28 105.0(3) . . ?
C27 C28 H28A 111.9 . . ?
C27 C28 H28B 111.9 . . ?
H28A C28 H28B 109.6 . . ?
C29 C28 C27 99.6(4) . . ?
C29 C28 H28A 111.9 . . ?
C29 C28 H28B 111.9 . . ?
C28 C29 H29A 110.3 . . ?
C28 C29 H29B 110.3 . . ?
C28 C29 C30 106.9(3) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
H30A C30 H30B 109.0 . . ?
O2 C30 C29 103.4(3) . . ?
O2 C30 H30A 111.1 . . ?
O2 C30 H30B 111.1 . . ?
H31A C31 H31B 109.6 . . ?
C32 C31 H31A 111.9 . . ?
C32 C31 H31B 111.9 . . ?
O4 C31 H31A 111.9 . . ?
O4 C31 H31B 111.9 . . ?
O4 C31 C32 99.4(3) . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 C31 104.8(4) . . ?
C33 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C32 C33 H33A 112.0 . . ?
C32 C33 H33B 112.0 . . ?
C32 C33 C34 98.9(4) . . ?
H33A C33 H33B 109.7 . . ?
C34 C33 H33A 112.0 . . ?
C34 C33 H33B 112.0 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
O4 C34 C33 111.4(4) . . ?
O4 C34 H34A 109.3 . . ?
O4 C34 H34B 109.3 . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
O3 C35 H35A 110.3 . . ?
O3 C35 H35B 110.3 . . ?
O3 C35 C36 106.9(3) . . ?
C35 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C35 C36 C37 103.2(4) . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C36 C37 H37A 111.5 . . ?
C36 C37 H37B 111.5 . . ?
C36 C37 C38 101.3(3) . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 H37A 111.5 . . ?
C38 C37 H37B 111.5 . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
O3 C38 C37 104.5(3) . . ?
O3 C38 H38A 110.9 . . ?
O3 C38 H38B 110.9 . . ?
Li1 Cl1 Sc1 90.05(18) . . ?
Li1 Cl2 Sc1 91.16(13) . . ?
Cl2 Li1 Cl1 95.1(2) . . ?
O3 Li1 Cl1 115.3(3) . . ?
O3 Li1 Cl2 117.0(3) . . ?
O3 Li1 O4 103.4(3) . . ?
O4 Li1 Cl1 114.0(3) . . ?
O4 Li1 Cl2 112.6(3) . . ?
C23 O1 Sc1 123.02(17) . . ?
C23 O1 C26 112.5(2) . . ?
C26 O1 Sc1 124.47(19) . . ?
C27 O2 Sc1 125.9(2) . . ?
C30 O2 Sc1 124.00(16) . . ?
C30 O2 C27 109.7(2) . . ?
C35 O3 C38 109.3(3) . . ?
C35 O3 Li1 126.9(3) . . ?
C38 O3 Li1 122.6(3) . . ?
C31 O4 Li1 119.4(3) . . ?
C34 O4 C31 108.3(3) . . ?
C34 O4 Li1 131.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 C1 C2 C3 -8.0(3) . . . . ?
Sc1 C1 C2 C11 169.20(18) . . . . ?
Si1 C1 C2 C3 176.00(17) . . . . ?
Si1 C1 C2 C11 -6.8(3) . . . . ?
C1 C2 C3 C4 10.3(3) . . . . ?
C1 C2 C3 C5 -166.5(2) . . . . ?
C1 C2 C11 C12 -76.2(3) . . . . ?
C1 C2 C11 C16 98.2(3) . . . . ?
C2 C3 C4 Sc1 -5.8(3) . . . . ?
C2 C3 C4 Si2 175.08(17) . . . . ?
C2 C3 C5 C6 -82.7(3) . . . . ?
C2 C3 C5 C10 99.6(3) . . . . ?
C2 C11 C12 C13 175.5(3) . . . . ?
C2 C11 C16 C15 -173.7(3) . . . . ?
C3 C2 C11 C12 101.2(3) . . . . ?
C3 C2 C11 C16 -84.4(3) . . . . ?
C3 C5 C6 C7 -175.7(4) . . . . ?
C3 C5 C10 C9 176.8(3) . . . . ?
C4 C3 C5 C6 100.6(3) . . . . ?
C4 C3 C5 C10 -77.1(4) . . . . ?
C5 C3 C4 Sc1 170.72(19) . . . . ?
C5 C3 C4 Si2 -8.4(4) . . . . ?
C5 C6 C7 C8 -2.3(7) . . . . ?
C6 C5 C10 C9 -1.0(5) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C8 C9 C10 C5 0.4(6) . . . . ?
C10 C5 C6 C7 2.0(5) . . . . ?
C11 C2 C3 C4 -167.2(2) . . . . ?
C11 C2 C3 C5 16.1(3) . . . . ?
C11 C12 C13 C14 -2.3(6) . . . . ?
C12 C11 C16 C15 0.9(4) . . . . ?
C12 C13 C14 C15 2.3(6) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 C15 C16 C11 -0.9(5) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
C17 Si2 C4 Sc1 175.4(2) . . . . ?
C17 Si2 C4 C3 -5.7(3) . . . . ?
C18 Si2 C4 Sc1 57.9(2) . . . . ?
C18 Si2 C4 C3 -123.2(3) . . . . ?
C19 Si2 C4 Sc1 -60.9(2) . . . . ?
C19 Si2 C4 C3 118.1(3) . . . . ?
C20 Si1 C1 Sc1 -62.54(17) . . . . ?
C20 Si1 C1 C2 112.8(2) . . . . ?
C21 Si1 C1 Sc1 172.57(16) . . . . ?
C21 Si1 C1 C2 -12.1(3) . . . . ?
C22 Si1 C1 Sc1 57.37(17) . . . . ?
C22 Si1 C1 C2 -127.3(2) . . . . ?
C23 C24 C25 C26 -38.7(5) . . . . ?
C24 C23 O1 Sc1 163.7(3) . . . . ?
C24 C23 O1 C26 -17.6(4) . . . . ?
C24 C25 C26 O1 27.1(5) . . . . ?
C25 C26 O1 Sc1 173.0(3) . . . . ?
C25 C26 O1 C23 -5.7(5) . . . . ?
C27 C28 C29 C30 39.0(5) . . . . ?
C28 C27 O2 Sc1 -155.1(3) . . . . ?
C28 C27 O2 C30 17.9(5) . . . . ?
C28 C29 C30 O2 -29.4(5) . . . . ?
C29 C30 O2 Sc1 179.2(3) . . . . ?
C29 C30 O2 C27 6.1(5) . . . . ?
C31 C32 C33 C34 38.2(5) . . . . ?
C32 C31 O4 C34 23.2(4) . . . . ?
C32 C31 O4 Li1 -145.4(4) . . . . ?
C32 C33 C34 O4 -25.3(6) . . . . ?
C33 C34 O4 C31 -0.8(6) . . . . ?
C33 C34 O4 Li1 166.0(4) . . . . ?
C35 C36 C37 C38 -37.6(5) . . . . ?
C36 C35 O3 C38 -5.8(5) . . . . ?
C36 C35 O3 Li1 161.7(4) . . . . ?
C36 C37 C38 O3 34.5(5) . . . . ?
C37 C38 O3 C35 -18.5(4) . . . . ?
C37 C38 O3 Li1 173.4(4) . . . . ?
O1 C23 C24 C25 34.8(5) . . . . ?
O2 C27 C28 C29 -34.4(5) . . . . ?
O3 C35 C36 C37 27.6(5) . . . . ?
O4 C31 C32 C33 -40.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.571
_oxdiff_exptl_absorpt_empirical_full_min 0.553
_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.009 0.000 310 35 ' '

####################################################################### 
# 
# 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_exp_8027
_audit_block_doi                 10.5517/ccdc.csd.cc1mzndn
_database_code_depnum_ccdc_archive 'CCDC 1519012'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2016-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H22 Cl2 N O2 S2 Sc'
_chemical_formula_sum            'C11 H22 Cl2 N O2 S2 Sc'
_chemical_formula_weight         380.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 Si1 Sc1 N1 Cl1 S1 Li1'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6252(3)
_cell_length_b                   17.9614(5)
_cell_length_c                   12.5733(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.302(3)
_cell_angle_gamma                90
_cell_volume                     1688.64(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10274
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.2190
_cell_measurement_theta_min      3.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.806
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191   77.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191   42.0000 -176.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -60.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191  -57.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  -60.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191  -57.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
  5 omega  -13.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191   38.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega    3.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6191 -126.0000  -27.5811 69
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0430905000
_diffrn_orient_matrix_UB_12      -0.0061789000
_diffrn_orient_matrix_UB_13      -0.0545706000
_diffrn_orient_matrix_UB_21      0.0690355000
_diffrn_orient_matrix_UB_22      0.0198260000
_diffrn_orient_matrix_UB_23      -0.0181402000
_diffrn_orient_matrix_UB_31      0.0486616000
_diffrn_orient_matrix_UB_32      -0.0336189000
_diffrn_orient_matrix_UB_33      -0.0006843000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2846
_reflns_number_total             3333
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+0.8590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B), C11(H11A,H11B), C7(H7A,H7B), C9(H9A,H9B), C6(H6A,
 H6B), C5(H5A,H5B), C10(H10A,H10B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.90893(4) 0.13584(2) 0.21516(2) 0.01124(9) Uani 1 1 d . . . . .
S2 S 1.08698(6) 0.25327(2) 0.29300(3) 0.01558(11) Uani 1 1 d . . . . .
Cl1 Cl 0.67645(6) 0.06091(2) 0.11064(3) 0.01751(11) Uani 1 1 d . . . . .
S1 S 0.73094(6) 0.25575(2) 0.14932(3) 0.01507(11) Uani 1 1 d . . . . .
Cl2 Cl 1.13016(6) 0.05099(2) 0.31007(3) 0.01936(11) Uani 1 1 d . . . . .
N1 N 0.91520(19) 0.37808(8) 0.21956(10) 0.0136(3) Uani 1 1 d . . . . .
C1 C 0.9111(2) 0.30456(10) 0.22060(12) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.7641(3) 0.42238(9) 0.16246(14) 0.0194(4) Uani 1 1 d . . . . .
H2A H 0.7749 0.4289 0.0866 0.029 Uiso 1 1 calc GR . . . .
H2B H 0.7646 0.4712 0.1972 0.029 Uiso 1 1 calc GR . . . .
H2C H 0.6519 0.3966 0.1654 0.029 Uiso 1 1 calc GR . . . .
C3 C 1.0704(2) 0.42064(10) 0.27483(14) 0.0199(4) Uani 1 1 d . . . . .
H3A H 1.0554 0.4330 0.3485 0.030 Uiso 1 1 calc GR . . . .
H3B H 1.0805 0.4666 0.2346 0.030 Uiso 1 1 calc GR . . . .
H3C H 1.1790 0.3908 0.2784 0.030 Uiso 1 1 calc GR . . . .
O1 O 0.77751(16) 0.13039(6) 0.35394(9) 0.0154(3) Uani 1 1 d . . . . .
O2 O 1.04203(16) 0.13881(6) 0.07884(9) 0.0163(3) Uani 1 1 d . . . . .
C4 C 0.5866(2) 0.13960(10) 0.35237(15) 0.0201(4) Uani 1 1 d . . . . .
H4A H 0.5148 0.1063 0.2978 0.024 Uiso 1 1 calc R . . . .
H4B H 0.5490 0.1917 0.3352 0.024 Uiso 1 1 calc R . . . .
C8 C 1.2301(2) 0.12376(11) 0.07671(15) 0.0239(4) Uani 1 1 d . . . . .
H8A H 1.2611 0.0717 0.0984 0.029 Uiso 1 1 calc R . . . .
H8B H 1.3091 0.1575 0.1269 0.029 Uiso 1 1 calc R . . . .
C11 C 0.9499(3) 0.16150(10) -0.02940(13) 0.0203(4) Uani 1 1 d . . . . .
H11A H 0.9451 0.2164 -0.0358 0.024 Uiso 1 1 calc R . . . .
H11B H 0.8265 0.1416 -0.0459 0.024 Uiso 1 1 calc R . . . .
C7 C 0.8747(3) 0.12415(10) 0.46665(13) 0.0201(4) Uani 1 1 d . . . . .
H7A H 0.9771 0.1590 0.4806 0.024 Uiso 1 1 calc R . . . .
H7B H 0.9199 0.0728 0.4823 0.024 Uiso 1 1 calc R . . . .
C9 C 1.2508(3) 0.13716(11) -0.03920(15) 0.0237(4) Uani 1 1 d . . . . .
H9A H 1.3323 0.1001 -0.0618 0.028 Uiso 1 1 calc R . . . .
H9B H 1.2976 0.1878 -0.0479 0.028 Uiso 1 1 calc R . . . .
C6 C 0.7396(3) 0.14384(11) 0.53551(14) 0.0249(4) Uani 1 1 d . . . . .
H6A H 0.7393 0.1980 0.5500 0.030 Uiso 1 1 calc R . . . .
H6B H 0.7641 0.1167 0.6054 0.030 Uiso 1 1 calc R . . . .
C5 C 0.5637(3) 0.11903(11) 0.46546(15) 0.0237(4) Uani 1 1 d . . . . .
H5A H 0.5457 0.0648 0.4720 0.028 Uiso 1 1 calc R . . . .
H5B H 0.4612 0.1457 0.4854 0.028 Uiso 1 1 calc R . . . .
C10 C 1.0616(3) 0.12851(11) -0.10422(14) 0.0238(4) Uani 1 1 d . . . . .
H10A H 1.0455 0.1563 -0.1735 0.029 Uiso 1 1 calc R . . . .
H10B H 1.0315 0.0755 -0.1196 0.029 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 S2 2.5941(5) . ?
Sc1 Cl1 2.4015(5) . ?
Sc1 S1 2.5934(5) . ?
Sc1 Cl2 2.4089(5) . ?
Sc1 O1 2.1781(12) . ?
Sc1 O2 2.1569(12) . ?
S2 C1 1.7312(17) . ?
S1 C1 1.7254(17) . ?
N1 C1 1.321(2) . ?
N1 C2 1.467(2) . ?
N1 C3 1.465(2) . ?
O1 C4 1.462(2) . ?
O1 C7 1.4691(19) . ?
O2 C8 1.465(2) . ?
O2 C11 1.462(2) . ?
C4 C5 1.512(2) . ?
C8 C9 1.516(3) . ?
C11 C10 1.508(3) . ?
C7 C6 1.512(3) . ?
C9 C10 1.520(3) . ?
C6 C5 1.520(3) . ?

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 S2 159.673(19) . . ?
Cl1 Sc1 S1 90.386(17) . . ?
Cl1 Sc1 Cl2 106.661(19) . . ?
S1 Sc1 S2 69.367(15) . . ?
Cl2 Sc1 S2 93.643(17) . . ?
Cl2 Sc1 S1 162.81(2) . . ?
O1 Sc1 S2 91.33(3) . . ?
O1 Sc1 Cl1 90.40(3) . . ?
O1 Sc1 S1 89.93(3) . . ?
O1 Sc1 Cl2 87.83(3) . . ?
O2 Sc1 S2 89.24(3) . . ?
O2 Sc1 Cl1 89.48(3) . . ?
O2 Sc1 S1 91.38(3) . . ?
O2 Sc1 Cl2 90.95(3) . . ?
O2 Sc1 O1 178.68(5) . . ?
C1 S2 Sc1 86.57(6) . . ?
C1 S1 Sc1 86.71(6) . . ?
C1 N1 C2 121.96(14) . . ?
C1 N1 C3 122.37(14) . . ?
C3 N1 C2 115.66(14) . . ?
S1 C1 S2 117.30(10) . . ?
N1 C1 S2 121.33(12) . . ?
N1 C1 S1 121.38(12) . . ?
C4 O1 Sc1 126.70(10) . . ?
C4 O1 C7 109.54(13) . . ?
C7 O1 Sc1 123.50(10) . . ?
C8 O2 Sc1 128.66(10) . . ?
C11 O2 Sc1 122.12(10) . . ?
C11 O2 C8 109.14(13) . . ?
O1 C4 C5 104.94(14) . . ?
O2 C8 C9 105.97(14) . . ?
O2 C11 C10 104.14(14) . . ?
O1 C7 C6 105.25(14) . . ?
C8 C9 C10 103.54(15) . . ?
C7 C6 C5 102.85(14) . . ?
C4 C5 C6 102.83(15) . . ?
C11 C10 C9 102.51(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_7036
_audit_block_doi                 10.5517/ccdc.csd.cc1mh8yb
_database_code_depnum_ccdc_archive 'CCDC 1504242'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2016-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H72 Cl6 O2 Sc4 Si4, 2(C16 H32 Li O4)'
_chemical_formula_sum            'C84 H136 Cl6 Li2 O10 Sc4 Si4'
_chemical_formula_weight         1824.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc Li Cl C H Si O'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1887(6)
_cell_length_b                   12.7433(7)
_cell_length_c                   16.8304(10)
_cell_angle_alpha                83.560(5)
_cell_angle_beta                 75.676(5)
_cell_angle_gamma                74.313(5)
_cell_volume                     2435.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4325
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.7020
_cell_measurement_theta_min      3.3430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16545
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.861
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -62.00   34.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5454  -57.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   76.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5454   77.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   79.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5454   57.0000    0.0000 93
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0091188000
_diffrn_orient_matrix_UB_12      -0.0229497000
_diffrn_orient_matrix_UB_13      -0.0383206000
_diffrn_orient_matrix_UB_21      -0.0543560000
_diffrn_orient_matrix_UB_22      0.0341680000
_diffrn_orient_matrix_UB_23      -0.0055997000
_diffrn_orient_matrix_UB_31      0.0285335000
_diffrn_orient_matrix_UB_32      0.0406966000
_diffrn_orient_matrix_UB_33      -0.0199138000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6962
_reflns_number_total             9579
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9579
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+3.0422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Si1) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C22) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.57764(6) 0.70737(5) 0.22624(4) 0.03018(17) Uani 1 1 d . . . . .
Sc2 Sc 0.51230(5) 0.87838(5) 0.08542(4) 0.02771(17) Uani 1 1 d . . . . .
Li1 Li 0.9502(7) 0.3278(6) 0.3897(5) 0.062(2) Uani 1 1 d . . . . .
C1 C 0.6712(3) 0.7679(3) 0.1114(2) 0.0278(7) Uani 1 1 d . . . . .
C2 C 0.6613(3) 0.8589(2) 0.1613(2) 0.0262(7) Uani 1 1 d . . . . .
C3 C 0.5517(3) 0.9061(3) 0.2146(2) 0.0269(7) Uani 1 1 d . . . . .
C4 C 0.4508(3) 0.8622(3) 0.2193(2) 0.0289(7) Uani 1 1 d . . . . .
C5 C 0.5425(3) 0.9961(3) 0.2681(2) 0.0322(8) Uani 1 1 d . . . . .
C6 C 0.5847(3) 0.9731(3) 0.3390(2) 0.0409(9) Uani 1 1 d . . . . .
H6 H 0.6258 0.9008 0.3514 0.049 Uiso 1 1 calc R . . . .
C7 C 0.5672(4) 1.0553(4) 0.3925(3) 0.0568(12) Uani 1 1 d . . . . .
H7 H 0.5968 1.0383 0.4409 0.068 Uiso 1 1 calc R . . . .
C8 C 0.5088(4) 1.1589(4) 0.3764(3) 0.0674(15) Uani 1 1 d . . . . .
H8 H 0.4958 1.2141 0.4136 0.081 Uiso 1 1 calc R . . . .
C9 C 0.4683(5) 1.1835(4) 0.3052(4) 0.0703(15) Uani 1 1 d . . . . .
H9 H 0.4293 1.2565 0.2926 0.084 Uiso 1 1 calc R . . . .
C10 C 0.4843(4) 1.1019(3) 0.2519(3) 0.0521(11) Uani 1 1 d . . . . .
H10 H 0.4546 1.1196 0.2036 0.063 Uiso 1 1 calc R . . . .
C11 C 0.7648(3) 0.9033(3) 0.1554(2) 0.0305(7) Uani 1 1 d . . . . .
C12 C 0.8454(3) 0.8576(4) 0.2029(3) 0.0467(10) Uani 1 1 d . . . . .
H12 H 0.8321 0.8006 0.2427 0.056 Uiso 1 1 calc R . . . .
C13 C 0.9456(4) 0.8947(4) 0.1927(3) 0.0598(12) Uani 1 1 d . . . . .
H13 H 1.0000 0.8631 0.2259 0.072 Uiso 1 1 calc R . . . .
C14 C 0.9665(4) 0.9763(4) 0.1353(3) 0.0614(13) Uani 1 1 d . . . . .
H14 H 1.0361 1.0000 0.1273 0.074 Uiso 1 1 calc R . . . .
C15 C 0.8855(4) 1.0230(4) 0.0897(3) 0.0657(14) Uani 1 1 d . . . . .
H15 H 0.8981 1.0812 0.0510 0.079 Uiso 1 1 calc R . . . .
C16 C 0.7858(4) 0.9868(3) 0.0989(3) 0.0510(11) Uani 1 1 d . . . . .
H16 H 0.7312 1.0198 0.0662 0.061 Uiso 1 1 calc R . . . .
C17 C 0.3241(4) 0.9059(4) 0.4015(2) 0.0481(10) Uani 1 1 d . . . . .
H17A H 0.3808 0.8401 0.4156 0.072 Uiso 1 1 calc GR . . . .
H17B H 0.2478 0.9102 0.4392 0.072 Uiso 1 1 calc GR . . . .
H17C H 0.3509 0.9705 0.4060 0.072 Uiso 1 1 calc GR . . . .
C18 C 0.2288(4) 0.7926(5) 0.2976(3) 0.0690(14) Uani 1 1 d . . . . .
H18A H 0.1842 0.8097 0.2547 0.103 Uiso 1 1 calc GR . . . .
H18B H 0.1752 0.7909 0.3514 0.103 Uiso 1 1 calc GR . . . .
H18C H 0.2848 0.7211 0.2887 0.103 Uiso 1 1 calc GR . . . .
C19 C 0.2080(4) 1.0318(4) 0.2693(3) 0.0745(16) Uani 1 1 d . . . . .
H19A H 0.2433 1.0924 0.2695 0.112 Uiso 1 1 calc GR . . . .
H19B H 0.1342 1.0423 0.3109 0.112 Uiso 1 1 calc GR . . . .
H19C H 0.1928 1.0297 0.2151 0.112 Uiso 1 1 calc GR . . . .
C20 C 0.9016(6) 0.5967(5) 0.1100(4) 0.107(2) Uani 1 1 d . U . . .
H20A H 0.9263 0.6412 0.1427 0.161 Uiso 1 1 calc GR . . . .
H20B H 0.9705 0.5531 0.0735 0.161 Uiso 1 1 calc GR . . . .
H20C H 0.8594 0.5479 0.1466 0.161 Uiso 1 1 calc GR . . . .
C21 C 0.9010(5) 0.7616(5) -0.0252(4) 0.098(2) Uani 1 1 d . . . . .
H21A H 0.8548 0.8146 -0.0589 0.147 Uiso 1 1 calc GR . . . .
H21B H 0.9632 0.7099 -0.0608 0.147 Uiso 1 1 calc GR . . . .
H21C H 0.9359 0.8000 0.0053 0.147 Uiso 1 1 calc GR . . . .
C22 C 0.7622(6) 0.6014(6) -0.0157(5) 0.109(2) Uani 1 1 d . U . . .
H22A H 0.7204 0.5516 0.0200 0.164 Uiso 1 1 calc GR . . . .
H22B H 0.8325 0.5590 -0.0517 0.164 Uiso 1 1 calc GR . . . .
H22C H 0.7111 0.6486 -0.0491 0.164 Uiso 1 1 calc GR . . . .
C23 C 0.4624(6) 0.7140(6) -0.0267(5) 0.116(3) Uani 1 1 d . . . . .
H23A H 0.4883 0.7528 -0.0794 0.139 Uiso 1 1 calc R . . . .
H23B H 0.5304 0.6571 -0.0146 0.139 Uiso 1 1 calc R . . . .
C24 C 0.3758(10) 0.6675(8) -0.0316(7) 0.153(3) Uani 1 1 d . U . . .
H24A H 0.3541 0.6901 -0.0851 0.184 Uiso 1 1 calc R . . . .
H24B H 0.4061 0.5871 -0.0297 0.184 Uiso 1 1 calc R . . . .
C25 C 0.2784(8) 0.6955(7) 0.0299(5) 0.119(3) Uani 1 1 d . . . . .
H25A H 0.2661 0.6309 0.0661 0.143 Uiso 1 1 calc R . . . .
H25B H 0.2083 0.7272 0.0072 0.143 Uiso 1 1 calc R . . . .
C26 C 0.3011(5) 0.7783(6) 0.0765(4) 0.0862(19) Uani 1 1 d . . . . .
H26A H 0.2427 0.8490 0.0740 0.103 Uiso 1 1 calc R . . . .
H26B H 0.2964 0.7532 0.1348 0.103 Uiso 1 1 calc R . . . .
C27 C 0.7984(7) 0.4818(8) 0.5162(5) 0.129(3) Uani 1 1 d . . . . .
H27A H 0.8246 0.5435 0.4831 0.155 Uiso 1 1 calc R . . . .
H27B H 0.8464 0.4553 0.5575 0.155 Uiso 1 1 calc R . . . .
C28 C 0.6717(8) 0.5170(6) 0.5574(5) 0.124(3) Uani 1 1 d . . . . .
H28A H 0.6620 0.5298 0.6160 0.149 Uiso 1 1 calc R . . . .
H28B H 0.6328 0.5850 0.5303 0.149 Uiso 1 1 calc R . . . .
C29 C 0.6227(7) 0.4264(8) 0.5492(5) 0.119(3) Uani 1 1 d . . . . .
H29A H 0.5390 0.4527 0.5475 0.143 Uiso 1 1 calc R . . . .
H29B H 0.6312 0.3707 0.5947 0.143 Uiso 1 1 calc R . . . .
C30 C 0.6947(5) 0.3834(5) 0.4702(4) 0.0840(17) Uani 1 1 d . . . . .
H30A H 0.6977 0.3053 0.4682 0.101 Uiso 1 1 calc R . . . .
H30B H 0.6623 0.4243 0.4241 0.101 Uiso 1 1 calc R . . . .
C31 C 0.8544(7) 0.3539(5) 0.2497(4) 0.098(2) Uani 1 1 d . . . . .
H31A H 0.9212 0.3720 0.2086 0.117 Uiso 1 1 calc R . . . .
H31B H 0.8042 0.4216 0.2760 0.117 Uiso 1 1 calc R . . . .
C32 C 0.7869(9) 0.3037(7) 0.2104(6) 0.145(4) Uani 1 1 d . . . . .
H32A H 0.7106 0.3553 0.2080 0.174 Uiso 1 1 calc R . . . .
H32B H 0.8303 0.2854 0.1537 0.174 Uiso 1 1 calc R . . . .
C33 C 0.7700(9) 0.2125(8) 0.2551(7) 0.143(4) Uani 1 1 d . . . . .
H33A H 0.7797 0.1537 0.2182 0.171 Uiso 1 1 calc R . . . .
H33B H 0.6897 0.2269 0.2901 0.171 Uiso 1 1 calc R . . . .
C34 C 0.8559(7) 0.1786(5) 0.3067(5) 0.100(2) Uani 1 1 d . . . . .
H34A H 0.8191 0.1537 0.3623 0.120 Uiso 1 1 calc R . . . .
H34B H 0.9219 0.1185 0.2820 0.120 Uiso 1 1 calc R . . . .
C35 C 1.0157(5) 0.5369(4) 0.3159(4) 0.0770(16) Uani 1 1 d . . . . .
H35A H 1.0076 0.5730 0.3669 0.092 Uiso 1 1 calc R . . . .
H35B H 0.9408 0.5615 0.2981 0.092 Uiso 1 1 calc R . . . .
C36 C 1.1133(7) 0.5627(7) 0.2503(6) 0.122(3) Uani 1 1 d . . . . .
H36A H 1.0855 0.5914 0.1997 0.146 Uiso 1 1 calc R . . . .
H36B H 1.1434 0.6186 0.2683 0.146 Uiso 1 1 calc R . . . .
C37 C 1.2035(8) 0.4638(8) 0.2350(5) 0.127(3) Uani 1 1 d . . . . .
H37A H 1.2382 0.4577 0.1754 0.152 Uiso 1 1 calc R . . . .
H37B H 1.2662 0.4616 0.2635 0.152 Uiso 1 1 calc R . . . .
C38 C 1.1481(7) 0.3780(6) 0.2661(5) 0.118(3) Uani 1 1 d . . . . .
H38A H 1.2021 0.3168 0.2897 0.142 Uiso 1 1 calc R . . . .
H38B H 1.1249 0.3505 0.2216 0.142 Uiso 1 1 calc R . . . .
C39 C 1.1605(7) 0.2356(6) 0.4603(6) 0.126(3) Uani 1 1 d . . . . .
H39A H 1.1611 0.3133 0.4595 0.151 Uiso 1 1 calc R . . . .
H39B H 1.2227 0.2013 0.4139 0.151 Uiso 1 1 calc R . . . .
C40 C 1.1835(9) 0.1824(7) 0.5355(6) 0.133(3) Uani 1 1 d . U . . .
H40A H 1.1739 0.2363 0.5763 0.159 Uiso 1 1 calc R . . . .
H40B H 1.2641 0.1348 0.5269 0.159 Uiso 1 1 calc R . . . .
C41 C 1.0966(6) 0.1169(7) 0.5635(4) 0.107(2) Uani 1 1 d . U . . .
H41A H 1.0450 0.1410 0.6171 0.129 Uiso 1 1 calc R . . . .
H41B H 1.1362 0.0386 0.5696 0.129 Uiso 1 1 calc R . . . .
C42 C 1.0262(5) 0.1353(5) 0.4983(4) 0.0862(18) Uani 1 1 d . . . . .
H42A H 1.0499 0.0713 0.4639 0.103 Uiso 1 1 calc R . . . .
H42B H 0.9415 0.1491 0.5236 0.103 Uiso 1 1 calc R . . . .
Cl1 Cl 0.50402(10) 0.55195(9) 0.20781(7) 0.0565(3) Uani 1 1 d . . . . .
Cl2 Cl 0.67309(10) 0.66139(8) 0.34119(6) 0.0513(3) Uani 1 1 d . . . . .
Cl3 Cl 0.38636(9) 1.07109(8) 0.06398(6) 0.0476(3) Uani 1 1 d . . . . .
O1 O 0.4160(3) 0.7897(2) 0.03830(18) 0.0495(7) Uani 1 1 d . . . . .
O2 O 0.8095(3) 0.3973(3) 0.4654(2) 0.0706(9) Uani 1 1 d . . . . .
O3 O 0.8953(3) 0.2737(3) 0.3103(2) 0.0740(10) Uani 1 1 d . . . . .
O4 O 1.0529(3) 0.2288(2) 0.4509(2) 0.0602(8) Uani 1 1 d . . . . .
O5 O 1.0464(3) 0.4225(3) 0.3286(2) 0.0754(10) Uani 1 1 d . . . . .
Si1 Si 0.80467(9) 0.68637(8) 0.04815(6) 0.0369(2) Uani 1 1 d . U . . .
Si2 Si 0.31052(9) 0.90020(9) 0.29344(6) 0.0386(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 Sc2 3.1366(9) . ?
Sc1 C1 2.163(3) . ?
Sc1 C2 2.450(3) . ?
Sc1 C3 2.457(3) . ?
Sc1 C4 2.164(3) . ?
Sc1 Cl1 2.4619(12) . ?
Sc1 Cl2 2.4352(12) . ?
Sc2 C1 2.176(3) . ?
Sc2 C2 2.413(3) . ?
Sc2 C3 2.421(3) . ?
Sc2 C4 2.197(3) . ?
Sc2 Cl3 2.5600(10) . ?
Sc2 Cl3 2.6063(12) 2_675 ?
Sc2 O1 2.160(3) . ?
Li1 O2 1.924(9) . ?
Li1 O3 1.900(9) . ?
Li1 O4 1.926(8) . ?
Li1 O5 1.945(9) . ?
C1 C2 1.468(4) . ?
C1 Si1 1.827(3) . ?
C2 C3 1.430(4) . ?
C2 C11 1.493(5) . ?
C3 C4 1.465(5) . ?
C3 C5 1.501(5) . ?
C4 Si2 1.829(3) . ?
C5 C6 1.386(5) . ?
C5 C10 1.375(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.353(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 C16 1.379(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 Si2 1.877(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 Si2 1.887(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 Si2 1.872(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 Si1 1.843(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 Si1 1.857(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 Si1 1.854(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.366(10) . ?
C23 O1 1.442(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.362(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.502(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 O1 1.428(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.494(10) . ?
C27 O2 1.407(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.470(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.471(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 O2 1.439(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.473(9) . ?
C31 O3 1.441(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.348(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.468(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 O3 1.432(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.491(9) . ?
C35 O5 1.409(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.431(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.422(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O5 1.440(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.423(10) . ?
C39 O4 1.385(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.477(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.514(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 O4 1.425(6) . ?
Cl3 Sc2 2.6063(12) 2_675 ?

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
C1 Sc1 Sc2 43.86(8) . . ?
C1 Sc1 C2 36.45(11) . . ?
C1 Sc1 C3 65.35(11) . . ?
C1 Sc1 C4 83.41(12) . . ?
C1 Sc1 Cl1 112.12(9) . . ?
C1 Sc1 Cl2 118.54(9) . . ?
C2 Sc1 Sc2 49.33(7) . . ?
C2 Sc1 C3 33.88(10) . . ?
C2 Sc1 Cl1 147.28(8) . . ?
C3 Sc1 Sc2 49.48(8) . . ?
C3 Sc1 Cl1 147.33(8) . . ?
C4 Sc1 Sc2 44.44(9) . . ?
C4 Sc1 C2 65.28(12) . . ?
C4 Sc1 C3 36.27(11) . . ?
C4 Sc1 Cl1 112.42(10) . . ?
C4 Sc1 Cl2 120.21(10) . . ?
Cl1 Sc1 Sc2 104.47(4) . . ?
Cl2 Sc1 Sc2 147.08(4) . . ?
Cl2 Sc1 C2 99.16(8) . . ?
Cl2 Sc1 C3 99.92(8) . . ?
Cl2 Sc1 Cl1 108.40(4) . . ?
C1 Sc2 Sc1 43.55(9) . . ?
C1 Sc2 C2 36.87(11) . . ?
C1 Sc2 C3 65.84(11) . . ?
C1 Sc2 C4 82.37(12) . . ?
C1 Sc2 Cl3 151.19(9) . . ?
C1 Sc2 Cl3 93.95(9) . 2_675 ?
C2 Sc2 Sc1 50.36(8) . . ?
C2 Sc2 C3 34.40(11) . . ?
C2 Sc2 Cl3 103.53(8) . 2_675 ?
C2 Sc2 Cl3 117.31(8) . . ?
C3 Sc2 Sc1 50.48(7) . . ?
C3 Sc2 Cl3 129.59(9) . 2_675 ?
C3 Sc2 Cl3 97.11(8) . . ?
C4 Sc2 Sc1 43.61(8) . . ?
C4 Sc2 C2 65.49(11) . . ?
C4 Sc2 C3 36.58(12) . . ?
C4 Sc2 Cl3 165.71(10) . 2_675 ?
C4 Sc2 Cl3 97.57(9) . . ?
Cl3 Sc2 Sc1 140.84(3) . . ?
Cl3 Sc2 Sc1 136.74(3) 2_675 . ?
Cl3 Sc2 Cl3 79.02(4) . 2_675 ?
O1 Sc2 Sc1 97.24(8) . . ?
O1 Sc2 C1 110.08(12) . . ?
O1 Sc2 C2 143.84(11) . . ?
O1 Sc2 C3 139.53(12) . . ?
O1 Sc2 C4 104.07(12) . . ?
O1 Sc2 Cl3 90.17(9) . 2_675 ?
O1 Sc2 Cl3 97.95(8) . . ?
O2 Li1 O4 108.7(4) . . ?
O2 Li1 O5 116.3(4) . . ?
O3 Li1 O2 104.0(4) . . ?
O3 Li1 O4 119.9(4) . . ?
O3 Li1 O5 105.7(4) . . ?
O4 Li1 O5 102.9(4) . . ?
Sc1 C1 Sc2 92.58(13) . . ?
C2 C1 Sc1 82.5(2) . . ?
C2 C1 Sc2 80.41(18) . . ?
C2 C1 Si1 127.1(2) . . ?
Si1 C1 Sc1 123.57(16) . . ?
Si1 C1 Sc2 134.12(18) . . ?
Sc2 C2 Sc1 80.31(10) . . ?
C1 C2 Sc1 61.08(17) . . ?
C1 C2 Sc2 62.73(17) . . ?
C1 C2 C11 120.2(3) . . ?
C3 C2 Sc1 73.30(18) . . ?
C3 C2 Sc2 73.08(18) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C11 120.1(3) . . ?
C11 C2 Sc1 141.0(2) . . ?
C11 C2 Sc2 137.4(2) . . ?
Sc2 C3 Sc1 80.04(10) . . ?
C2 C3 Sc1 72.82(18) . . ?
C2 C3 Sc2 72.51(18) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 C5 119.8(3) . . ?
C4 C3 Sc1 60.94(17) . . ?
C4 C3 Sc2 63.38(17) . . ?
C4 C3 C5 120.6(3) . . ?
C5 C3 Sc1 138.3(2) . . ?
C5 C3 Sc2 140.6(2) . . ?
Sc1 C4 Sc2 91.95(12) . . ?
C3 C4 Sc1 82.79(18) . . ?
C3 C4 Sc2 80.04(19) . . ?
C3 C4 Si2 125.2(2) . . ?
Si2 C4 Sc1 123.44(18) . . ?
Si2 C4 Sc2 136.17(17) . . ?
C6 C5 C3 120.5(3) . . ?
C10 C5 C3 121.3(3) . . ?
C10 C5 C6 118.0(3) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.5(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 121.0(4) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C2 121.0(3) . . ?
C16 C11 C2 120.5(3) . . ?
C16 C11 C12 118.4(3) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 120.6(4) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C24 C23 O1 107.9(6) . . ?
O1 C23 H23A 110.1 . . ?
O1 C23 H23B 110.1 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 112.9(7) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
C24 C25 C26 105.4(6) . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
C25 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O1 C26 C25 106.5(5) . . ?
O1 C26 H26A 110.4 . . ?
O1 C26 H26B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
O2 C27 H27A 110.4 . . ?
O2 C27 H27B 110.4 . . ?
O2 C27 C28 106.5(6) . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 C27 105.1(6) . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
C28 C29 H29A 111.3 . . ?
C28 C29 H29B 111.3 . . ?
C28 C29 C30 102.2(6) . . ?
H29A C29 H29B 109.2 . . ?
C30 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
O2 C30 C29 105.7(6) . . ?
O2 C30 H30A 110.6 . . ?
O2 C30 H30B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
O3 C31 H31A 110.6 . . ?
O3 C31 H31B 110.6 . . ?
O3 C31 C32 105.7(5) . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 C31 108.3(7) . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
C32 C33 C34 108.7(7) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
O3 C34 C33 105.2(5) . . ?
O3 C34 H34A 110.7 . . ?
O3 C34 H34B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
O5 C35 H35A 110.7 . . ?
O5 C35 H35B 110.7 . . ?
O5 C35 C36 105.4(5) . . ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 C35 107.5(6) . . ?
C37 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
C36 C37 H37A 110.6 . . ?
C36 C37 H37B 110.6 . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 C36 105.6(7) . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C37 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
C37 C38 O5 107.0(6) . . ?
H38A C38 H38B 108.6 . . ?
O5 C38 H38A 110.3 . . ?
O5 C38 H38B 110.3 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
O4 C39 C40 110.7(7) . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
C39 C40 C41 105.0(6) . . ?
H40A C40 H40B 108.8 . . ?
C41 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C40 C41 H41A 110.5 . . ?
C40 C41 H41B 110.5 . . ?
C40 C41 C42 106.2(6) . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
O4 C42 C41 104.3(5) . . ?
O4 C42 H42A 110.9 . . ?
O4 C42 H42B 110.9 . . ?
Sc2 Cl3 Sc2 100.98(4) . 2_675 ?
C23 O1 Sc2 126.6(3) . . ?
C26 O1 Sc2 125.5(3) . . ?
C26 O1 C23 106.8(4) . . ?
C27 O2 Li1 125.6(5) . . ?
C27 O2 C30 108.4(5) . . ?
C30 O2 Li1 125.3(4) . . ?
C31 O3 Li1 115.1(4) . . ?
C34 O3 Li1 134.4(4) . . ?
C34 O3 C31 108.3(5) . . ?
C39 O4 Li1 128.1(4) . . ?
C39 O4 C42 107.7(4) . . ?
C42 O4 Li1 124.1(4) . . ?
C35 O5 Li1 128.8(4) . . ?
C35 O5 C38 108.6(5) . . ?
C38 O5 Li1 119.5(4) . . ?
C1 Si1 C20 112.5(2) . . ?
C1 Si1 C21 117.1(2) . . ?
C1 Si1 C22 108.2(2) . . ?
C20 Si1 C21 104.2(3) . . ?
C20 Si1 C22 109.0(4) . . ?
C22 Si1 C21 105.4(4) . . ?
C4 Si2 C17 114.04(17) . . ?
C4 Si2 C18 108.64(19) . . ?
C4 Si2 C19 116.0(2) . . ?
C17 Si2 C18 105.5(2) . . ?
C19 Si2 C17 106.7(2) . . ?
C19 Si2 C18 105.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_audit_block_doi                 10.5517/ccdc.csd.cc1np08m
_database_code_depnum_ccdc_archive 'CCDC 1539530'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H18 Cl O2 Sc'
_chemical_formula_sum            'C12 H18 Cl O2 Sc'
_chemical_formula_weight         274.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c H O Sc Si Li Cl'
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'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   7.0301(3)
_cell_length_b                   10.1171(5)
_cell_length_c                   9.2007(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.433(4)
_cell_angle_gamma                90
_cell_volume                     641.41(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8456
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.3630
_cell_measurement_theta_min      4.0280
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14657
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_min         3.906
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  25.00   0.50    0.71    --    1.40 -38.00 -60.00  118
  2  ω      1.00  35.00   0.50    0.71    --    1.40 -82.00  30.00   68
  3  ω      3.00  35.00   0.50    0.71    --    1.40 -80.00 155.76   64
  4  ω    -33.00  -8.00   0.50    0.71    --    1.40 -80.00 155.76   50
  5  ω    -85.00  31.00   0.50    0.71    --    1.40 -24.00  25.20  232
  6  ω    -18.00  33.00   0.50    0.71    --    1.40 -77.00-180.00  102
  7  ω    -43.00  27.00   0.50    0.71    --    1.40 -57.00 -90.00  140
  8  ω    -87.00  25.00   0.50    0.71    --    1.40 -41.00-156.74  224
  9  ω    -87.00 -53.00   0.50    0.71    --    1.40 -38.00 -60.00   68
 10  ω    -88.00  31.00   0.50    0.71    --    1.40 -23.00 114.37  238
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0616897000
_diffrn_orient_matrix_UB_12      -0.0408376000
_diffrn_orient_matrix_UB_13      -0.0516225000
_diffrn_orient_matrix_UB_21      0.0539472000
_diffrn_orient_matrix_UB_22      -0.0563409000
_diffrn_orient_matrix_UB_23      0.0298298000
_diffrn_orient_matrix_UB_31      -0.0622701000
_diffrn_orient_matrix_UB_32      -0.0085889000
_diffrn_orient_matrix_UB_33      0.0512923000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                2462
_reflns_number_total             2510
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 1189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.037(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0655P)²+0.9477P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1173
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C11(H11a,H11b)
2.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C12(H12a,H12b,H12c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.46915(14) 0.25139(9) 0.45091(12) 0.0190(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3546(2) 0.01815(12) 0.50794(16) 0.0179(3) Uani 1 1 d . . . . .
O1 O 0.6081(7) 0.2491(4) 0.6908(5) 0.0309(11) Uani 1 1 d . . . . .
O2 O 0.7647(6) 0.1530(4) 0.4797(4) 0.0227(8) Uani 1 1 d . . . . .
C1 C 0.5572(9) 0.3363(6) 0.2250(6) 0.0247(11) Uani 1 1 d . . . . .
H1 H 0.6685 0.2848 0.2012 0.030 Uiso 1 1 calc R . . . .
C2 C 0.3828(10) 0.2638(5) 0.1836(7) 0.0253(12) Uani 1 1 d . . . . .
H2 H 0.4102 0.1772 0.1395 0.030 Uiso 1 1 calc R . . . .
C3 C 0.2057(10) 0.2565(6) 0.2326(8) 0.0297(14) Uani 1 1 d . . . . .
H3 H 0.1500 0.1658 0.2133 0.036 Uiso 1 1 calc R . . . .
C4 C 0.1341(8) 0.3148(6) 0.3508(7) 0.0297(13) Uani 1 1 d . . . . .
H4 H 0.0452 0.2508 0.3867 0.036 Uiso 1 1 calc R . . . .
C5 C 0.2085(9) 0.4029(6) 0.4661(8) 0.0310(13) Uani 1 1 d . . . . .
H5 H 0.1529 0.3816 0.5553 0.037 Uiso 1 1 calc R . . . .
C6 C 0.3832(11) 0.4756(6) 0.5100(11) 0.0312(17) Uani 1 1 d . . . . .
H6 H 0.4115 0.4896 0.6198 0.037 Uiso 1 1 calc R . . . .
C7 C 0.5562(9) 0.4880(5) 0.4526(7) 0.0267(12) Uani 1 1 d . . . . .
H7 H 0.6675 0.5046 0.5368 0.032 Uiso 1 1 calc R . . . .
C8 C 0.6257(8) 0.4312(6) 0.3379(7) 0.0254(11) Uani 1 1 d . . . . .
H8 H 0.7695 0.4212 0.3689 0.030 Uiso 1 1 calc R . . . .
C9 C 0.5242(10) 0.2790(7) 0.8164(7) 0.0338(14) Uani 1 1 d . . . . .
H9A H 0.5542 0.3706 0.8472 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.5778 0.2193 0.8983 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.3832 0.2675 0.7900 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.8195(10) 0.2415(6) 0.7227(8) 0.0313(14) Uani 1 1 d . . . . .
H10A H 0.8693 0.2244 0.8294 0.038 Uiso 1 1 calc R . . . .
H10B H 0.8770 0.3248 0.6949 0.038 Uiso 1 1 calc R . . . .
C11 C 0.8669(9) 0.1282(6) 0.6300(7) 0.0291(12) Uani 1 1 d . . . . .
H11A H 1.0085 0.1236 0.6339 0.035 Uiso 1 1 calc R . . . .
H11B H 0.8240 0.0435 0.6667 0.035 Uiso 1 1 calc R . . . .
C12 C 0.7959(9) 0.0473(6) 0.3815(7) 0.0289(12) Uani 1 1 d . . . . .
H12A H 0.7319 -0.0332 0.4067 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.9355 0.0310 0.3925 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.7416 0.0723 0.2788 0.043 Uiso 1 1 calc GR . . . .


_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 2.5806(16) . ?
Sc1 O1 2.230(5) . ?
Sc1 O2 2.272(4) . ?
Sc1 C1 2.439(6) . ?
Sc1 C2 2.417(6) . ?
Sc1 C3 2.448(7) . ?
Sc1 C4 2.439(6) . ?
Sc1 C5 2.414(6) . ?
Sc1 C6 2.437(7) . ?
Sc1 C7 2.470(6) . ?
Sc1 C8 2.461(6) . ?
O1 C9 1.430(7) . ?
O1 C10 1.459(9) . ?
O2 C11 1.448(7) . ?
O2 C12 1.444(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.414(9) . ?
C1 C8 1.426(8) . ?
C2 H2 1.0000 . ?
C2 C3 1.407(10) . ?
C3 H3 1.0000 . ?
C3 C4 1.415(10) . ?
C4 H4 1.0000 . ?
C4 C5 1.405(10) . ?
C5 H5 1.0000 . ?
C5 C6 1.420(10) . ?
C6 H6 1.0000 . ?
C6 C7 1.424(11) . ?
C7 H7 1.0000 . ?
C7 C8 1.374(9) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.505(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
O1 Sc1 Cl1 83.24(13) . . ?
O1 Sc1 O2 70.67(16) . . ?
O1 Sc1 C1 135.38(19) . . ?
O1 Sc1 C2 168.6(2) . . ?
O1 Sc1 C3 157.6(2) . . ?
O1 Sc1 C4 125.3(2) . . ?
O1 Sc1 C5 97.9(2) . . ?
O1 Sc1 C6 82.4(2) . . ?
O1 Sc1 C7 86.81(19) . . ?
O1 Sc1 C8 106.33(19) . . ?
O2 Sc1 Cl1 83.71(11) . . ?
O2 Sc1 C1 82.71(18) . . ?
O2 Sc1 C2 100.43(19) . . ?
O2 Sc1 C3 129.1(2) . . ?
O2 Sc1 C4 162.2(2) . . ?
O2 Sc1 C5 163.5(2) . . ?
O2 Sc1 C6 130.06(19) . . ?
O2 Sc1 C7 101.80(19) . . ?
O2 Sc1 C8 84.15(18) . . ?
C1 Sc1 Cl1 129.59(15) . . ?
C1 Sc1 C3 64.6(2) . . ?
C1 Sc1 C7 63.9(2) . . ?
C1 Sc1 C8 33.84(19) . . ?
C2 Sc1 Cl1 103.24(14) . . ?
C2 Sc1 C1 33.9(2) . . ?
C2 Sc1 C3 33.6(2) . . ?
C2 Sc1 C4 64.7(2) . . ?
C2 Sc1 C6 98.9(2) . . ?
C2 Sc1 C7 88.2(2) . . ?
C2 Sc1 C8 64.8(2) . . ?
C3 Sc1 Cl1 88.31(15) . . ?
C3 Sc1 C7 97.5(2) . . ?
C3 Sc1 C8 88.1(2) . . ?
C4 Sc1 Cl1 90.02(16) . . ?
C4 Sc1 C1 88.6(2) . . ?
C4 Sc1 C3 33.7(2) . . ?
C4 Sc1 C7 88.1(2) . . ?
C4 Sc1 C8 97.2(2) . . ?
C5 Sc1 Cl1 107.33(16) . . ?
C5 Sc1 C1 98.6(2) . . ?
C5 Sc1 C2 89.2(2) . . ?
C5 Sc1 C3 64.8(2) . . ?
C5 Sc1 C4 33.7(2) . . ?
C5 Sc1 C6 34.0(2) . . ?
C5 Sc1 C7 64.8(2) . . ?
C5 Sc1 C8 87.9(2) . . ?
C6 Sc1 Cl1 134.81(18) . . ?
C6 Sc1 C1 88.8(3) . . ?
C6 Sc1 C3 89.0(2) . . ?
C6 Sc1 C4 64.9(2) . . ?
C6 Sc1 C7 33.7(3) . . ?
C6 Sc1 C8 63.7(3) . . ?
C7 Sc1 Cl1 166.35(18) . . ?
C8 Sc1 Cl1 161.02(16) . . ?
C8 Sc1 C7 32.4(2) . . ?
C9 O1 Sc1 128.9(4) . . ?
C9 O1 C10 114.6(6) . . ?
C10 O1 Sc1 115.4(4) . . ?
C11 O2 Sc1 117.2(3) . . ?
C12 O2 Sc1 120.0(3) . . ?
C12 O2 C11 111.2(4) . . ?
Sc1 C1 H1 110.2 . . ?
C2 C1 Sc1 72.2(3) . . ?
C2 C1 H1 110.2 . . ?
C2 C1 C8 134.0(5) . . ?
C8 C1 Sc1 73.9(3) . . ?
C8 C1 H1 110.2 . . ?
Sc1 C2 H2 109.7 . . ?
C1 C2 Sc1 73.9(3) . . ?
C1 C2 H2 109.7 . . ?
C3 C2 Sc1 74.4(4) . . ?
C3 C2 C1 135.7(6) . . ?
C3 C2 H2 109.7 . . ?
Sc1 C3 H3 109.4 . . ?
C2 C3 Sc1 72.0(4) . . ?
C2 C3 H3 109.4 . . ?
C2 C3 C4 134.1(6) . . ?
C4 C3 Sc1 72.8(4) . . ?
C4 C3 H3 109.4 . . ?
Sc1 C4 H4 109.0 . . ?
C3 C4 Sc1 73.5(4) . . ?
C3 C4 H4 109.0 . . ?
C5 C4 Sc1 72.2(3) . . ?
C5 C4 C3 135.1(6) . . ?
C5 C4 H4 109.0 . . ?
Sc1 C5 H5 109.6 . . ?
C4 C5 Sc1 74.1(3) . . ?
C4 C5 H5 109.6 . . ?
C4 C5 C6 135.7(6) . . ?
C6 C5 Sc1 73.8(4) . . ?
C6 C5 H5 109.6 . . ?
Sc1 C6 H6 110.4 . . ?
C5 C6 Sc1 72.1(4) . . ?
C5 C6 H6 110.4 . . ?
C5 C6 C7 134.0(8) . . ?
C7 C6 Sc1 74.4(4) . . ?
C7 C6 H6 110.4 . . ?
Sc1 C7 H7 108.8 . . ?
C6 C7 Sc1 71.8(4) . . ?
C6 C7 H7 108.8 . . ?
C8 C7 Sc1 73.4(3) . . ?
C8 C7 C6 135.0(6) . . ?
C8 C7 H7 108.8 . . ?
Sc1 C8 H8 108.4 . . ?
C1 C8 Sc1 72.3(3) . . ?
C1 C8 H8 108.4 . . ?
C7 C8 Sc1 74.2(3) . . ?
C7 C8 C1 136.1(5) . . ?
C7 C8 H8 108.4 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 H10A 110.8 . . ?
O1 C10 H10B 110.8 . . ?
O1 C10 C11 104.9(5) . . ?
H10A C10 H10B 108.8 . . ?
C11 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
O2 C11 C10 106.6(5) . . ?
O2 C11 H11A 110.4 . . ?
O2 C11 H11B 110.4 . . ?
C10 C11 H11A 110.4 . . ?
C10 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 O1 C10 C11 -50.0(6) . . . . ?
Sc1 O2 C11 C10 -35.0(6) . . . . ?
Sc1 C1 C2 C3 45.9(7) . . . . ?
Sc1 C1 C8 C7 -41.8(7) . . . . ?
Sc1 C2 C3 C4 41.5(7) . . . . ?
Sc1 C3 C4 C5 41.5(7) . . . . ?
Sc1 C4 C5 C6 45.2(8) . . . . ?
Sc1 C5 C6 C7 45.3(8) . . . . ?
Sc1 C6 C7 C8 41.1(8) . . . . ?
Sc1 C7 C8 C1 41.3(7) . . . . ?
O1 C10 C11 O2 52.2(6) . . . . ?
C1 C2 C3 Sc1 -45.8(7) . . . . ?
C1 C2 C3 C4 -4.3(12) . . . . ?
C2 C1 C8 Sc1 43.9(6) . . . . ?
C2 C1 C8 C7 2.1(12) . . . . ?
C2 C3 C4 Sc1 -41.3(7) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C3 C4 C5 Sc1 -41.9(7) . . . . ?
C3 C4 C5 C6 3.3(13) . . . . ?
C4 C5 C6 Sc1 -45.3(7) . . . . ?
C4 C5 C6 C7 0.0(14) . . . . ?
C5 C6 C7 Sc1 -44.6(8) . . . . ?
C5 C6 C7 C8 -3.5(14) . . . . ?
C6 C7 C8 Sc1 -40.7(8) . . . . ?
C6 C7 C8 C1 0.6(13) . . . . ?
C8 C1 C2 Sc1 -44.4(6) . . . . ?
C8 C1 C2 C3 1.6(12) . . . . ?
C9 O1 C10 C11 141.2(5) . . . . ?
C12 O2 C11 C10 -178.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.311
_oxdiff_exptl_absorpt_empirical_full_min 0.719
