#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:26:55 +0200 (lun 05 de jul de 2021) $
#$Revision: 267138 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/75/7707551.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707551
loop_
_publ_author_name
'Alshamrani, Abdullah Fahad A.'
'Santoro, Orlando'
'Prior, Timothy J.'
'Alamri, Mohammed A.'
'Stasiuk, Graeme J.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Scandium calix[n]arenes (n = 4, 6, 8): structural,
 cytotoxicity and ring opening polymerization studies.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8302
_journal_page_last               8306
_journal_paper_doi               10.1039/d1dt01330k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C100 H140 O16 S6 Sc4, 4[C2H6SO]'
_chemical_formula_sum            'C100 H140 O16 S6 Sc4'
_chemical_formula_weight         1970.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-05-25 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                103.3612(14)
_cell_angle_beta                 107.4938(12)
_cell_angle_gamma                101.4307(14)
_cell_formula_units_Z            1
_cell_length_a                   12.72128(15)
_cell_length_b                   13.4172(2)
_cell_length_c                   19.4141(3)
_cell_measurement_reflns_used    29917
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      70.0640
_cell_measurement_theta_min      3.6340
_cell_volume                     2944.19(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    0.50    --    0.00   0.00-180.00  356
  2  ω    -84.00  94.00   0.50    2.00    --    5.00  49.00 -60.00  356
  3  ω   -179.00  -1.00   0.50    2.00    --  -90.00  54.00  19.18  356
  4  ω   -179.00  -1.00   0.50    2.00    --  -90.00  59.00-104.40  356
  5  ω   -179.00  -1.00   0.50    2.00    --  -90.00  39.00 -30.00  356
  6  ω   -179.00  -1.00   0.50    2.00    --  -90.00  51.00 102.32  356
  7  ω   -179.00  -1.00   0.50    2.00    --  -90.00  59.00  63.65  356
  8  ω   -179.00  -1.00   0.50    2.00    --  -90.00  59.00-168.45  356
  9  ω   -179.00  -8.00   0.50    2.00    --  -90.00  59.00 -63.55  342
 10  ω   -170.00-139.00   0.50    2.00    --  -90.00  59.00 -32.17   62
 11  ω   -179.00  -1.00   0.50    2.00    --  -90.00   0.00-180.00  356
 12  ω   -134.00 -92.00   0.50    2.00    --  -90.00  59.00 -32.17   84
 13  ω    -70.00 -26.00   0.50    2.00    --  -90.00  59.00 -32.17   88
 14  ω   -122.00 -96.00   0.50    2.00    --  -90.00  39.00 -30.00   52
 15  ω   -115.00 -89.00   0.50    2.00    --  -90.00  59.00 143.22   52
 16  ω    -67.00 -41.00   0.50    2.00    --  -90.00  59.00 143.22   52
 17  ω   -170.00-119.00   0.50    2.00    --  -90.00  59.00   1.28  102
 18  ω   -179.00 -77.00   0.50    2.00    --  -90.00  49.00-120.00  204
 19  ω   -171.00 -14.00   0.50    2.00    --  -90.00  53.00 135.80  314
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0788096000
_diffrn_orient_matrix_UB_12      0.0383038000
_diffrn_orient_matrix_UB_13      0.0844059000
_diffrn_orient_matrix_UB_21      -0.1066384000
_diffrn_orient_matrix_UB_22      -0.0176622000
_diffrn_orient_matrix_UB_23      0.0227679000
_diffrn_orient_matrix_UB_31      0.0016221000
_diffrn_orient_matrix_UB_32      -0.1158109000
_diffrn_orient_matrix_UB_33      -0.0045229000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54284
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.061
_diffrn_reflns_theta_min         3.536
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00035(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11001
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0392
_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)+(0.0564P)²+1.4977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10271
_reflns_number_total             11001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01330k2.cif
_cod_data_source_block           structure1
_cod_depositor_comments
'Adding full bibliography for 7707550--7707558.cif.'
_cod_original_cell_volume        2944.18(8)
_cod_database_code               7707551
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C44 H52 O4 Sc (C2 H6 O S)'
_chemical_oxdiff_usercomment     Calix[4]ScOTf
_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.
;
_cell_oxdiff_angle_alpha         103.3612(14)
_cell_oxdiff_angle_beta          107.4938(12)
_cell_oxdiff_angle_gamma         101.4307(14)
_cell_oxdiff_length_a            12.72128(15)
_cell_oxdiff_length_b            13.4172(2)
_cell_oxdiff_length_c            19.4141(3)
_cell_oxdiff_measurement_reflns_used 29917
_cell_oxdiff_volume              2944.18(8)
_shelx_estimated_absorpt_t_max   0.852
_shelx_estimated_absorpt_t_min   0.826
_reflns_odcompleteness_completeness 98.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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
C56B \\sim C56A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C51B \\sim C51A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C55B \\sim C55A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C52A \\sim C52B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
S3B \\sim S3A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
S1A \\sim S1B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C10B \\sim C10A \\sim C9A \\sim C9B \\sim C8A \\sim C8B: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 O8, S3B, C55B, C55A, S3A, C56B, C56A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, S1A, S1B, C51B, C51A, C52A, C52B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, H5, C7, C8A, C9A, C10A, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S1B)=Sof(C51B)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52B)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=1-FVAR(1)
 Sof(S1A)=Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52A)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=FVAR(1)
 Sof(S3B)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56B)=Sof(H56D)=
 Sof(H56E)=Sof(H56F)=1-FVAR(2)
 Sof(S3A)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56A)=Sof(H56A)=
 Sof(H56B)=Sof(H56C)=FVAR(2)
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=
 Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(3)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C33(H33A,H33B), C44(H44A,H44B)
5.b Me refined with riding coordinates:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C8B(H8BA,H8BB,
 H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C51A(H51A,H51B,H51C),
 C52A(H52A,H52B,H52C), C51B(H51D,H51E,H51F), C52B(H52D,H52E,H52F), C55A(H55A,
 H55B,H55C), C56A(H56A,H56B,H56C), C55B(H55D,H55E,H55F), C56B(H56D,H56E,H56F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C16(H16), C25(H25), C27(H27), C36(H36), C38(H38)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 156 electrons were 
found in a volume of 604Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C2H6SO] per Unit Cell 
which account for 168 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.668
_oxdiff_exptl_absorpt_empirical_full_min 0.737
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.49148(14) 0.37321(14) 0.65367(9) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.46113(14) 0.45073(14) 0.69966(10) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.42162(16) 0.42278(15) 0.75456(10) 0.0287(4) Uani 1 1 d . . . . .
H3 H 0.397848 0.473526 0.784769 0.034 Uiso 1 1 calc R U . . .
C4 C 0.41561(17) 0.32373(15) 0.76687(11) 0.0319(4) Uani 1 1 d . . . . .
C5 C 0.45571(17) 0.25247(15) 0.72344(11) 0.0316(4) Uani 1 1 d . . . . .
H5 H 0.454155 0.185061 0.731465 0.038 Uiso 1 1 calc R U . . .
C6 C 0.49773(15) 0.27667(14) 0.66902(10) 0.0262(4) Uani 1 1 d . . . . .
C7 C 0.37043(19) 0.29326(17) 0.82622(12) 0.0391(5) Uani 1 1 d . . . . .
C8A C 0.3238(4) 0.3777(4) 0.8649(2) 0.0536(12) Uani 0.619(5) 1 d . U P A 1
H8AA H 0.264395 0.392484 0.826248 0.080 Uiso 0.619(5) 1 calc R U P A 1
H8AB H 0.290388 0.351173 0.898927 0.080 Uiso 0.619(5) 1 calc R U P A 1
H8AC H 0.386668 0.443683 0.894400 0.080 Uiso 0.619(5) 1 calc R U P A 1
C9A C 0.2625(4) 0.1897(4) 0.7832(2) 0.0610(14) Uani 0.619(5) 1 d . U P A 1
H9AA H 0.202956 0.205572 0.745356 0.091 Uiso 0.619(5) 1 calc R U P A 1
H9AB H 0.286392 0.131103 0.757802 0.091 Uiso 0.619(5) 1 calc R U P A 1
H9AC H 0.231676 0.168786 0.820004 0.091 Uiso 0.619(5) 1 calc R U P A 1
C10A C 0.4592(4) 0.2697(5) 0.8827(3) 0.0519(12) Uani 0.619(5) 1 d . U P A 1
H10A H 0.488031 0.215598 0.856886 0.078 Uiso 0.619(5) 1 calc R U P A 1
H10B H 0.522747 0.335189 0.912225 0.078 Uiso 0.619(5) 1 calc R U P A 1
H10C H 0.426466 0.242678 0.916752 0.078 Uiso 0.619(5) 1 calc R U P A 1
C8B C 0.4408(7) 0.3924(6) 0.9066(4) 0.0543(19) Uani 0.381(5) 1 d . U P A 2
H8BA H 0.523554 0.400884 0.921234 0.082 Uiso 0.381(5) 1 calc R U P A 2
H8BB H 0.425333 0.458794 0.899651 0.082 Uiso 0.381(5) 1 calc R U P A 2
H8BC H 0.415097 0.376158 0.946661 0.082 Uiso 0.381(5) 1 calc R U P A 2
C9B C 0.2541(6) 0.2816(7) 0.8059(4) 0.060(2) Uani 0.381(5) 1 d . U P A 2
H9BA H 0.227889 0.262151 0.844894 0.089 Uiso 0.381(5) 1 calc R U P A 2
H9BB H 0.239255 0.349145 0.801338 0.089 Uiso 0.381(5) 1 calc R U P A 2
H9BC H 0.212465 0.225145 0.757070 0.089 Uiso 0.381(5) 1 calc R U P A 2
C10B C 0.4140(9) 0.2005(7) 0.8510(5) 0.060(2) Uani 0.381(5) 1 d . U P A 2
H10D H 0.497477 0.217586 0.864010 0.089 Uiso 0.381(5) 1 calc R U P A 2
H10E H 0.395418 0.192837 0.895292 0.089 Uiso 0.381(5) 1 calc R U P A 2
H10F H 0.376092 0.133374 0.808988 0.089 Uiso 0.381(5) 1 calc R U P A 2
C11 C 0.55221(16) 0.20234(14) 0.62853(10) 0.0281(4) Uani 1 1 d . . . . .
H11A H 0.534644 0.205686 0.575997 0.034 Uiso 1 1 calc R U . . .
H11B H 0.516303 0.127998 0.625244 0.034 Uiso 1 1 calc R U . . .
C12 C 0.75943(16) 0.28833(14) 0.64167(10) 0.0258(4) Uani 1 1 d . . . . .
C13 C 0.68307(16) 0.22875(13) 0.66732(10) 0.0266(4) Uani 1 1 d . . . . .
C14 C 0.72834(17) 0.19721(14) 0.73088(10) 0.0289(4) Uani 1 1 d . . . . .
H14 H 0.676672 0.156992 0.747813 0.035 Uiso 1 1 calc R U . . .
C15 C 0.84640(17) 0.22227(15) 0.77066(11) 0.0307(4) Uani 1 1 d . . . . .
C16 C 0.91975(17) 0.28286(15) 0.74477(11) 0.0322(4) Uani 1 1 d . . . . .
H16 H 1.000508 0.300039 0.770484 0.039 Uiso 1 1 calc R U . . .
C17 C 0.87965(16) 0.31907(14) 0.68306(10) 0.0278(4) Uani 1 1 d . . . . .
C18 C 0.89550(18) 0.18778(16) 0.84094(11) 0.0367(4) Uani 1 1 d . . . . .
C19 C 0.9841(2) 0.2842(2) 0.90656(13) 0.0513(6) Uani 1 1 d . . . . .
H19A H 1.045480 0.315142 0.890328 0.077 Uiso 1 1 calc R U . . .
H19B H 0.946188 0.338200 0.920810 0.077 Uiso 1 1 calc R U . . .
H19C H 1.017230 0.260779 0.950374 0.077 Uiso 1 1 calc R U . . .
C20 C 0.8022(2) 0.14309(19) 0.86961(12) 0.0453(5) Uani 1 1 d . . . . .
H20A H 0.764692 0.197826 0.882959 0.068 Uiso 1 1 calc R U . . .
H20B H 0.744970 0.080088 0.829637 0.068 Uiso 1 1 calc R U . . .
H20C H 0.837417 0.122753 0.914578 0.068 Uiso 1 1 calc R U . . .
C21 C 0.9526(2) 0.1005(2) 0.82055(14) 0.0504(6) Uani 1 1 d . . . . .
H21A H 1.012643 0.127702 0.802046 0.076 Uiso 1 1 calc R U . . .
H21B H 0.987046 0.080413 0.865750 0.076 Uiso 1 1 calc R U . . .
H21C H 0.894599 0.037748 0.780808 0.076 Uiso 1 1 calc R U . . .
C22 C 0.96366(16) 0.39471(15) 0.66266(11) 0.0306(4) Uani 1 1 d . . . . .
H22A H 0.928112 0.388062 0.608290 0.037 Uiso 1 1 calc R U . . .
H22B H 1.033921 0.370977 0.669061 0.037 Uiso 1 1 calc R U . . .
C23 C 0.93367(15) 0.58111(14) 0.68593(10) 0.0260(4) Uani 1 1 d . . . . .
C24 C 0.99922(16) 0.51285(15) 0.70927(11) 0.0291(4) Uani 1 1 d . . . . .
C25 C 1.09614(16) 0.55526(16) 0.77544(12) 0.0343(4) Uani 1 1 d . . . . .
H25 H 1.141637 0.510049 0.789956 0.041 Uiso 1 1 calc R U . . .
C26 C 1.13003(16) 0.66169(17) 0.82186(12) 0.0354(4) Uani 1 1 d . . . . .
C27 C 1.05841(15) 0.72447(15) 0.80026(11) 0.0310(4) Uani 1 1 d . . . . .
H27 H 1.078046 0.796348 0.831435 0.037 Uiso 1 1 calc R U . . .
C28 C 0.95919(15) 0.68594(14) 0.73479(10) 0.0267(4) Uani 1 1 d . . . . .
C29 C 1.23802(18) 0.70207(19) 0.89437(13) 0.0459(5) Uani 1 1 d . . . . .
C30 C 1.2209(2) 0.6375(3) 0.94870(15) 0.0606(7) Uani 1 1 d . . . . .
H30A H 1.204103 0.561068 0.922715 0.091 Uiso 1 1 calc R U . . .
H30B H 1.291237 0.660509 0.993960 0.091 Uiso 1 1 calc R U . . .
H30C H 1.156547 0.649955 0.963804 0.091 Uiso 1 1 calc R U . . .
C31 C 1.34199(19) 0.6843(2) 0.87493(16) 0.0553(7) Uani 1 1 d . . . . .
H31A H 1.326197 0.608426 0.848007 0.083 Uiso 1 1 calc R U . . .
H31B H 1.356950 0.727182 0.842459 0.083 Uiso 1 1 calc R U . . .
H31C H 1.409541 0.705991 0.921832 0.083 Uiso 1 1 calc R U . . .
C32 C 1.2639(2) 0.8198(2) 0.93597(17) 0.0674(8) Uani 1 1 d . . . . .
H32A H 1.197610 0.832082 0.948731 0.101 Uiso 1 1 calc R U . . .
H32B H 1.331612 0.841094 0.982707 0.101 Uiso 1 1 calc R U . . .
H32C H 1.279021 0.862285 0.903333 0.101 Uiso 1 1 calc R U . . .
C33 C 0.87818(15) 0.75448(14) 0.71696(10) 0.0258(4) Uani 1 1 d . . . . .
H33A H 0.843957 0.737737 0.661120 0.031 Uiso 1 1 calc R U . . .
H33B H 0.924000 0.830706 0.738244 0.031 Uiso 1 1 calc R U . . .
C34 C 0.67129(14) 0.66681(13) 0.70334(9) 0.0217(3) Uani 1 1 d . . . . .
C35 C 0.78035(14) 0.73914(13) 0.74795(10) 0.0226(3) Uani 1 1 d . . . . .
C36 C 0.79953(14) 0.79657(13) 0.82269(9) 0.0232(3) Uani 1 1 d . . . . .
H36 H 0.872512 0.846988 0.852649 0.028 Uiso 1 1 calc R U . . .
C37 C 0.71573(14) 0.78263(13) 0.85484(9) 0.0228(3) Uani 1 1 d . . . . .
C38 C 0.61021(14) 0.70566(13) 0.80981(9) 0.0228(3) Uani 1 1 d . . . . .
H38 H 0.552649 0.693573 0.831223 0.027 Uiso 1 1 calc R U . . .
C39 C 0.58595(14) 0.64615(13) 0.73517(9) 0.0220(3) Uani 1 1 d . . . . .
C40 C 0.73422(15) 0.84465(14) 0.93663(10) 0.0268(4) Uani 1 1 d . . . . .
C41 C 0.85532(16) 0.92261(15) 0.97810(10) 0.0312(4) Uani 1 1 d . . . . .
H41A H 0.867651 0.973959 0.950653 0.047 Uiso 1 1 calc R U . . .
H41B H 0.863485 0.961043 1.029781 0.047 Uiso 1 1 calc R U . . .
H41C H 0.912376 0.882735 0.980421 0.047 Uiso 1 1 calc R U . . .
C42 C 0.64652(17) 0.90853(16) 0.93529(12) 0.0362(4) Uani 1 1 d . . . . .
H42A H 0.568417 0.859622 0.908874 0.054 Uiso 1 1 calc R U . . .
H42B H 0.656052 0.945866 0.987499 0.054 Uiso 1 1 calc R U . . .
H42C H 0.659040 0.960911 0.908636 0.054 Uiso 1 1 calc R U . . .
C43 C 0.71789(19) 0.76568(17) 0.98098(11) 0.0385(5) Uani 1 1 d . . . . .
H43A H 0.640708 0.714882 0.955364 0.058 Uiso 1 1 calc R U . . .
H43B H 0.775705 0.726678 0.983283 0.058 Uiso 1 1 calc R U . . .
H43C H 0.726814 0.804986 1.032643 0.058 Uiso 1 1 calc R U . . .
C44 C 0.46932(14) 0.56136(13) 0.69002(9) 0.0229(3) Uani 1 1 d . . . . .
H44A H 0.409717 0.587931 0.705109 0.027 Uiso 1 1 calc R U . . .
H44B H 0.450809 0.553831 0.635429 0.027 Uiso 1 1 calc R U . . .
C53 C 0.58059(19) 0.90261(17) 0.69926(12) 0.0401(5) Uani 1 1 d . . . . .
H53A H 0.538140 0.926590 0.731307 0.060 Uiso 1 1 calc R U . . .
H53B H 0.639334 0.874017 0.726837 0.060 Uiso 1 1 calc R U . . .
H53C H 0.617724 0.963205 0.686337 0.060 Uiso 1 1 calc R U . . .
C54 C 0.4145(2) 0.8831(2) 0.56809(13) 0.0536(7) Uani 1 1 d . . . . .
H54A H 0.363564 0.907186 0.593152 0.080 Uiso 1 1 calc R U . . .
H54B H 0.472729 0.945420 0.570847 0.080 Uiso 1 1 calc R U . . .
H54C H 0.369144 0.842044 0.514739 0.080 Uiso 1 1 calc R U . . .
O1 O 0.51869(10) 0.39241(9) 0.59492(6) 0.0242(2) Uani 1 1 d . . . . .
O2 O 0.71870(11) 0.31966(10) 0.58088(7) 0.0269(3) Uani 1 1 d . . . . .
O3 O 0.84777(10) 0.54631(10) 0.61896(7) 0.0265(3) Uani 1 1 d . . . . .
O4 O 0.64914(10) 0.61313(9) 0.63026(6) 0.0232(2) Uani 1 1 d . . . . .
O5 O 0.59398(10) 0.46651(9) 0.49928(7) 0.0242(2) Uani 1 1 d . . . . .
O6 O 0.73822(11) 0.48555(10) 0.72694(7) 0.0285(3) Uani 1 1 d . . . . .
O7 O 0.55843(11) 0.77040(10) 0.56978(7) 0.0296(3) Uani 1 1 d . . . . .
O8 O 0.72464(11) 0.69363(11) 0.50657(7) 0.0324(3) Uani 1 1 d . . . . .
S1A S 0.76347(11) 0.53453(10) 0.80936(7) 0.0287(4) Uani 0.3453(18) 1 d . U P B
1
C51A C 0.9074(11) 0.5468(10) 0.8587(7) 0.053(3) Uani 0.3453(18) 1 d . U P B 1
H51A H 0.926197 0.578986 0.913247 0.080 Uiso 0.3453(18) 1 calc R U P B 1
H51B H 0.919875 0.475921 0.849338 0.080 Uiso 0.3453(18) 1 calc R U P B 1
H51C H 0.957029 0.592512 0.841217 0.080 Uiso 0.3453(18) 1 calc R U P B 1
C52A C 0.7090(16) 0.4333(10) 0.8445(10) 0.052(5) Uani 0.3453(18) 1 d . U P B 1
H52A H 0.724692 0.463902 0.898766 0.078 Uiso 0.3453(18) 1 calc R U P B 1
H52B H 0.625691 0.403431 0.817025 0.078 Uiso 0.3453(18) 1 calc R U P B 1
H52C H 0.746305 0.376549 0.837063 0.078 Uiso 0.3453(18) 1 calc R U P B 1
S1B S 0.79685(6) 0.46290(6) 0.79803(4) 0.0300(2) Uani 0.6547(18) 1 d . U P B 2
C51B C 0.8859(6) 0.5866(4) 0.8680(3) 0.0492(14) Uani 0.6547(18) 1 d . U P B 2
H51D H 0.925278 0.573375 0.915280 0.074 Uiso 0.6547(18) 1 calc R U P B 2
H51E H 0.943028 0.620936 0.849862 0.074 Uiso 0.6547(18) 1 calc R U P B 2
H51F H 0.838267 0.633558 0.877241 0.074 Uiso 0.6547(18) 1 calc R U P B 2
C52B C 0.6981(8) 0.4424(8) 0.8442(5) 0.061(3) Uani 0.6547(18) 1 d . U P B 2
H52D H 0.735137 0.427339 0.891236 0.091 Uiso 0.6547(18) 1 calc R U P B 2
H52E H 0.673335 0.506808 0.856296 0.091 Uiso 0.6547(18) 1 calc R U P B 2
H52F H 0.631090 0.381642 0.810763 0.091 Uiso 0.6547(18) 1 calc R U P B 2
S2 S 0.48353(4) 0.80096(4) 0.61445(3) 0.03531(12) Uani 1 1 d . . . . .
S3A S 0.7860(2) 0.65530(19) 0.45410(14) 0.0374(8) Uani 0.260(3) 1 d . U P C 1
C55A C 0.9300(8) 0.6865(11) 0.5213(6) 0.060(3) Uani 0.260(3) 1 d . U P C 1
H55A H 0.979963 0.665371 0.494379 0.090 Uiso 0.260(3) 1 calc R U P C 1
H55B H 0.959107 0.763623 0.547959 0.090 Uiso 0.260(3) 1 calc R U P C 1
H55C H 0.929379 0.647590 0.558196 0.090 Uiso 0.260(3) 1 calc R U P C 1
C56A C 0.815(3) 0.758(3) 0.4136(15) 0.049(5) Uani 0.260(3) 1 d . U P C 1
H56A H 0.855098 0.736985 0.378977 0.073 Uiso 0.260(3) 1 calc R U P C 1
H56B H 0.742775 0.768704 0.385344 0.073 Uiso 0.260(3) 1 calc R U P C 1
H56C H 0.864075 0.824117 0.453995 0.073 Uiso 0.260(3) 1 calc R U P C 1
S3B S 0.84197(7) 0.69412(6) 0.50195(5) 0.0385(3) Uani 0.740(3) 1 d . U P C 2
C55B C 0.8316(3) 0.5594(2) 0.45375(18) 0.0431(7) Uani 0.740(3) 1 d . U P C 2
H55D H 0.905781 0.556227 0.449562 0.065 Uiso 0.740(3) 1 calc R U P C 2
H55E H 0.811071 0.512542 0.482511 0.065 Uiso 0.740(3) 1 calc R U P C 2
H55F H 0.772169 0.535843 0.402815 0.065 Uiso 0.740(3) 1 calc R U P C 2
C56B C 0.8403(10) 0.7472(10) 0.4254(6) 0.065(3) Uani 0.740(3) 1 d . U P C 2
H56D H 0.913124 0.751258 0.417140 0.098 Uiso 0.740(3) 1 calc R U P C 2
H56E H 0.776372 0.700538 0.379057 0.098 Uiso 0.740(3) 1 calc R U P C 2
H56F H 0.830433 0.819008 0.437960 0.098 Uiso 0.740(3) 1 calc R U P C 2
Sc1 Sc 0.68725(3) 0.46425(3) 0.60260(2) 0.02375(9) Uani 1 1 d . . . . .
Sc2 Sc 0.57055(3) 0.61504(2) 0.51853(2) 0.02225(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C6 121.10(16) . . ?
O1 C1 C2 119.77(15) . . ?
O1 C1 C6 119.10(15) . . ?
C1 C2 C44 121.50(15) . . ?
C3 C2 C1 117.63(16) . . ?
C3 C2 C44 120.86(16) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.92(17) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 117.01(17) . . ?
C3 C4 C7 122.51(17) . . ?
C5 C4 C7 120.46(17) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.52(17) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C11 120.70(16) . . ?
C5 C6 C1 118.11(17) . . ?
C5 C6 C11 121.17(16) . . ?
C4 C7 C9A 107.9(2) . . ?
C4 C7 C8B 106.5(3) . . ?
C4 C7 C10B 112.3(3) . . ?
C8A C7 C4 113.3(2) . . ?
C8A C7 C9A 104.8(3) . . ?
C10A C7 C4 110.5(2) . . ?
C10A C7 C8A 110.6(3) . . ?
C10A C7 C9A 109.5(3) . . ?
C9B C7 C4 111.4(3) . . ?
C9B C7 C8B 109.3(5) . . ?
C9B C7 C10B 116.8(5) . . ?
C10B C7 C8B 99.3(5) . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10A 109.5 . . ?
C7 C10A H10B 109.5 . . ?
C7 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7 C8B H8BA 109.5 . . ?
C7 C8B H8BB 109.5 . . ?
C7 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7 C9B H9BA 109.5 . . ?
C7 C9B H9BB 109.5 . . ?
C7 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7 C10B H10D 109.5 . . ?
C7 C10B H10E 109.5 . . ?
C7 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C6 C11 H11A 108.7 . . ?
C6 C11 H11B 108.7 . . ?
C6 C11 C13 114.28(14) . . ?
H11A C11 H11B 107.6 . . ?
C13 C11 H11A 108.7 . . ?
C13 C11 H11B 108.7 . . ?
C13 C12 C17 119.48(16) . . ?
O2 C12 C13 120.38(16) . . ?
O2 C12 C17 120.08(16) . . ?
C12 C13 C11 121.24(16) . . ?
C14 C13 C11 119.76(17) . . ?
C14 C13 C12 118.96(17) . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.72(18) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 117.03(17) . . ?
C14 C15 C18 122.37(18) . . ?
C16 C15 C18 120.58(18) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.85(18) . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C22 120.86(16) . . ?
C16 C17 C12 118.81(17) . . ?
C16 C17 C22 120.28(17) . . ?
C15 C18 C19 110.15(16) . . ?
C20 C18 C15 112.28(17) . . ?
C20 C18 C19 107.04(18) . . ?
C20 C18 C21 108.27(18) . . ?
C21 C18 C15 109.08(17) . . ?
C21 C18 C19 109.99(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 108.4 . . ?
C17 C22 H22B 108.4 . . ?
C17 C22 C24 115.37(15) . . ?
H22A C22 H22B 107.5 . . ?
C24 C22 H22A 108.4 . . ?
C24 C22 H22B 108.4 . . ?
C28 C23 C24 119.60(17) . . ?
O3 C23 C24 120.15(16) . . ?
O3 C23 C28 120.25(16) . . ?
C23 C24 C22 120.71(17) . . ?
C25 C24 C22 120.69(17) . . ?
C25 C24 C23 118.60(17) . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 123.07(18) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C29 119.77(18) . . ?
C27 C26 C25 116.77(18) . . ?
C27 C26 C29 123.39(18) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.72(18) . . ?
C28 C27 H27 118.6 . . ?
C23 C28 C33 120.50(16) . . ?
C27 C28 C23 118.66(16) . . ?
C27 C28 C33 120.82(16) . . ?
C26 C29 C30 109.2(2) . . ?
C31 C29 C26 109.97(19) . . ?
C31 C29 C30 107.8(2) . . ?
C32 C29 C26 112.53(19) . . ?
C32 C29 C30 108.3(2) . . ?
C32 C29 C31 108.8(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 108.6 . . ?
C28 C33 H33B 108.6 . . ?
C28 C33 C35 114.74(14) . . ?
H33A C33 H33B 107.6 . . ?
C35 C33 H33A 108.6 . . ?
C35 C33 H33B 108.6 . . ?
C35 C34 C39 120.66(15) . . ?
O4 C34 C35 119.74(15) . . ?
O4 C34 C39 119.54(15) . . ?
C34 C35 C33 121.59(15) . . ?
C36 C35 C33 119.93(15) . . ?
C36 C35 C34 118.47(15) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.46(16) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 117.29(15) . . ?
C36 C37 C40 123.63(15) . . ?
C38 C37 C40 119.07(15) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 C37 122.91(16) . . ?
C39 C38 H38 118.5 . . ?
C34 C39 C44 122.14(15) . . ?
C38 C39 C34 117.98(15) . . ?
C38 C39 C44 119.88(15) . . ?
C41 C40 C37 111.93(14) . . ?
C41 C40 C42 108.50(15) . . ?
C41 C40 C43 108.08(15) . . ?
C42 C40 C37 109.31(15) . . ?
C43 C40 C37 109.41(15) . . ?
C43 C40 C42 109.58(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 C39 115.95(14) . . ?
C2 C44 H44A 108.3 . . ?
C2 C44 H44B 108.3 . . ?
C39 C44 H44A 108.3 . . ?
C39 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S2 C53 H53A 109.5 . . ?
S2 C53 H53B 109.5 . . ?
S2 C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
S2 C54 H54A 109.5 . . ?
S2 C54 H54B 109.5 . . ?
S2 C54 H54C 109.5 . . ?
C1 O1 Sc1 124.30(10) . . ?
C1 O1 Sc2 137.21(11) . 2_666 ?
Sc1 O1 Sc2 98.14(5) . 2_666 ?
C12 O2 Sc1 115.49(10) . . ?
C23 O3 Sc1 123.23(11) . . ?
C34 O4 Sc1 119.98(10) . . ?
C34 O4 Sc2 141.95(10) . . ?
Sc2 O4 Sc1 97.83(5) . . ?
Sc1 O5 Sc2 104.25(5) . . ?
Sc1 O5 Sc2 104.21(5) . 2_666 ?
Sc2 O5 Sc2 96.41(5) . 2_666 ?
S1A O6 Sc1 160.59(9) . . ?
S1B O6 Sc1 154.05(8) . . ?
S2 O7 Sc2 129.57(8) . . ?
S3A O8 Sc2 131.12(12) . . ?
S3B O8 Sc2 150.04(9) . . ?
O6 S1A C51A 107.9(4) . . ?
O6 S1A C52A 108.1(5) . . ?
C51A S1A C52A 94.2(8) . . ?
S1A C51A H51A 109.5 . . ?
S1A C51A H51B 109.5 . . ?
S1A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
S1A C52A H52A 109.5 . . ?
S1A C52A H52B 109.5 . . ?
S1A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
O6 S1B C51B 108.2(2) . . ?
O6 S1B C52B 108.2(4) . . ?
C52B S1B C51B 94.3(4) . . ?
S1B C51B H51D 109.5 . . ?
S1B C51B H51E 109.5 . . ?
S1B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
S1B C52B H52D 109.5 . . ?
S1B C52B H52E 109.5 . . ?
S1B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C54 S2 C53 98.39(11) . . ?
O7 S2 C53 104.72(9) . . ?
O7 S2 C54 103.31(10) . . ?
O8 S3A C55A 100.9(4) . . ?
O8 S3A C56A 106.0(9) . . ?
C56A S3A C55A 96.3(11) . . ?
S3A C55A H55A 109.5 . . ?
S3A C55A H55B 109.5 . . ?
S3A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
S3A C56A H56A 109.5 . . ?
S3A C56A H56B 109.5 . . ?
S3A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
O8 S3B C55B 106.85(12) . . ?
O8 S3B C56B 102.3(3) . . ?
C56B S3B C55B 97.4(4) . . ?
S3B C55B H55D 109.5 . . ?
S3B C55B H55E 109.5 . . ?
S3B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
S3B C56B H56D 109.5 . . ?
S3B C56B H56E 109.5 . . ?
S3B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
O1 Sc1 O4 86.15(5) . . ?
O1 Sc1 O6 85.73(5) . . ?
O1 Sc1 Sc2 41.01(3) . 2_666 ?
O2 Sc1 O1 91.17(5) . . ?
O2 Sc1 O4 176.31(5) . . ?
O2 Sc1 O6 92.33(5) . . ?
O2 Sc1 Sc2 96.39(4) . 2_666 ?
O3 Sc1 O1 173.66(5) . . ?
O3 Sc1 O2 93.99(5) . . ?
O3 Sc1 O4 88.52(5) . . ?
O3 Sc1 O5 103.26(5) . . ?
O3 Sc1 O6 90.39(5) . . ?
O3 Sc1 Sc2 141.52(4) . 2_666 ?
O4 Sc1 O6 84.94(5) . . ?
O4 Sc1 Sc2 83.25(3) . 2_666 ?
O5 Sc1 O1 79.04(5) . . ?
O5 Sc1 O2 103.46(5) . . ?
O5 Sc1 O4 78.54(5) . . ?
O5 Sc1 O6 158.16(5) . . ?
O5 Sc1 Sc2 38.26(3) . 2_666 ?
O6 Sc1 Sc2 125.94(4) . 2_666 ?
O1 Sc2 O7 95.50(5) 2_666 . ?
O1 Sc2 O8 87.39(5) 2_666 . ?
O1 Sc2 Sc1 40.85(3) 2_666 2_666 ?
O1 Sc2 Sc2 88.41(3) 2_666 2_666 ?
O4 Sc2 O1 175.83(5) . 2_666 ?
O4 Sc2 O7 86.21(5) . . ?
O4 Sc2 O8 96.48(5) . . ?
O4 Sc2 Sc1 135.33(3) . 2_666 ?
O4 Sc2 Sc2 87.71(3) . 2_666 ?
O5 Sc2 O1 78.14(5) 2_666 2_666 ?
O5 Sc2 O1 99.47(5) . 2_666 ?
O5 Sc2 O4 97.92(5) 2_666 . ?
O5 Sc2 O4 78.60(5) . . ?
O5 Sc2 O5 83.59(5) . 2_666 ?
O5 Sc2 O7 95.78(5) 2_666 . ?
O5 Sc2 O7 164.53(5) . . ?
O5 Sc2 O8 165.31(5) 2_666 . ?
O5 Sc2 O8 96.49(5) . . ?
O5 Sc2 Sc1 37.53(3) 2_666 2_666 ?
O5 Sc2 Sc1 94.78(4) . 2_666 ?
O5 Sc2 Sc2 41.86(3) . 2_666 ?
O5 Sc2 Sc2 41.73(3) 2_666 2_666 ?
O7 Sc2 Sc1 94.00(4) . 2_666 ?
O7 Sc2 Sc2 135.49(4) . 2_666 ?
O8 Sc2 O7 88.01(5) . . ?
O8 Sc2 Sc1 128.19(4) . 2_666 ?
O8 Sc2 Sc2 136.50(4) . 2_666 ?
Sc2 Sc2 Sc1 61.526(12) 2_666 2_666 ?
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
C1 C2 1.402(2) . ?
C1 C6 1.406(2) . ?
C1 O1 1.351(2) . ?
C2 C3 1.401(2) . ?
C2 C44 1.526(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 C5 1.402(3) . ?
C4 C7 1.532(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C6 C11 1.527(2) . ?
C7 C8A 1.531(4) . ?
C7 C9A 1.591(5) . ?
C7 C10A 1.461(4) . ?
C7 C8B 1.654(7) . ?
C7 C9B 1.378(7) . ?
C7 C10B 1.573(7) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C13 1.534(3) . ?
C12 C13 1.413(3) . ?
C12 C17 1.419(3) . ?
C12 O2 1.336(2) . ?
C13 C14 1.394(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(3) . ?
C15 C16 1.398(3) . ?
C15 C18 1.536(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C17 C22 1.529(3) . ?
C18 C19 1.538(3) . ?
C18 C20 1.532(3) . ?
C18 C21 1.533(3) . ?
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 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C24 1.531(3) . ?
C23 C24 1.417(3) . ?
C23 C28 1.414(3) . ?
C23 O3 1.329(2) . ?
C24 C25 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(3) . ?
C26 C27 1.398(3) . ?
C26 C29 1.534(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(3) . ?
C28 C33 1.528(2) . ?
C29 C30 1.548(4) . ?
C29 C31 1.527(3) . ?
C29 C32 1.517(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.536(2) . ?
C34 C35 1.404(2) . ?
C34 C39 1.414(2) . ?
C34 O4 1.3483(19) . ?
C35 C36 1.398(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(2) . ?
C37 C38 1.400(2) . ?
C37 C40 1.535(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(2) . ?
C39 C44 1.534(2) . ?
C40 C41 1.530(2) . ?
C40 C42 1.534(3) . ?
C40 C43 1.533(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 S2 1.780(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 S2 1.779(2) . ?
O1 Sc1 2.1145(12) . ?
O1 Sc2 2.1214(12) 2_666 ?
O2 Sc1 2.0328(12) . ?
O3 Sc1 2.0101(12) . ?
O4 Sc1 2.1350(12) . ?
O4 Sc2 2.1065(12) . ?
O5 Sc1 2.0109(12) . ?
O5 Sc2 2.0391(12) . ?
O5 Sc2 2.0445(12) 2_666 ?
O6 S1A 1.4888(17) . ?
O6 S1B 1.4893(14) . ?
O6 Sc1 2.2351(12) . ?
O7 S2 1.5218(13) . ?
O7 Sc2 2.1494(12) . ?
O8 S3A 1.519(2) . ?
O8 S3B 1.5207(14) . ?
O8 Sc2 2.1391(13) . ?
S1A C51A 1.747(13) . ?
S1A C52A 1.769(15) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
S1B C51B 1.780(6) . ?
S1B C52B 1.764(8) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
S3A C55A 1.800(10) . ?
S3A C56A 1.76(3) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
S3B C55B 1.791(3) . ?
S3B C56B 1.787(10) . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
Sc1 Sc2 3.2003(4) 2_666 ?
Sc2 Sc2 3.0446(6) 2_666 ?
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
C1 C2 C3 C4 2.5(3) . . . . ?
C1 C2 C44 C39 -87.94(19) . . . . ?
C1 C6 C11 C13 86.6(2) . . . . ?
C2 C1 C6 C5 10.0(3) . . . . ?
C2 C1 C6 C11 -168.37(16) . . . . ?
C2 C1 O1 Sc1 90.65(17) . . . . ?
C2 C1 O1 Sc2 -80.9(2) . . . 2_666 ?
C2 C3 C4 C5 2.5(3) . . . . ?
C2 C3 C4 C7 -179.00(18) . . . . ?
C3 C2 C44 C39 92.8(2) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C3 C4 C7 C8A 4.9(3) . . . . ?
C3 C4 C7 C9A 120.4(3) . . . . ?
C3 C4 C7 C10A -119.9(3) . . . . ?
C3 C4 C7 C8B -50.7(4) . . . . ?
C3 C4 C7 C9B 68.3(5) . . . . ?
C3 C4 C7 C10B -158.5(5) . . . . ?
C4 C5 C6 C1 -4.7(3) . . . . ?
C4 C5 C6 C11 173.60(17) . . . . ?
C5 C4 C7 C8A -176.6(3) . . . . ?
C5 C4 C7 C9A -61.1(3) . . . . ?
C5 C4 C7 C10A 58.6(4) . . . . ?
C5 C4 C7 C8B 127.7(3) . . . . ?
C5 C4 C7 C9B -113.3(5) . . . . ?
C5 C4 C7 C10B 20.0(5) . . . . ?
C5 C6 C11 C13 -91.6(2) . . . . ?
C6 C1 C2 C3 -8.8(3) . . . . ?
C6 C1 C2 C44 171.84(15) . . . . ?
C6 C1 O1 Sc1 -87.35(17) . . . . ?
C6 C1 O1 Sc2 101.08(18) . . . 2_666 ?
C6 C11 C13 C12 -98.65(19) . . . . ?
C6 C11 C13 C14 78.9(2) . . . . ?
C7 C4 C5 C6 -179.87(18) . . . . ?
C11 C13 C14 C15 -177.40(16) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C12 C17 C22 C24 95.9(2) . . . . ?
C13 C12 C17 C16 4.7(2) . . . . ?
C13 C12 C17 C22 -172.58(15) . . . . ?
C13 C12 O2 Sc1 89.47(16) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C13 C14 C15 C18 179.61(17) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C14 C15 C18 C19 -129.8(2) . . . . ?
C14 C15 C18 C20 -10.6(3) . . . . ?
C14 C15 C18 C21 109.4(2) . . . . ?
C15 C16 C17 C12 -3.7(3) . . . . ?
C15 C16 C17 C22 173.59(17) . . . . ?
C16 C15 C18 C19 48.8(3) . . . . ?
C16 C15 C18 C20 168.03(18) . . . . ?
C16 C15 C18 C21 -72.0(2) . . . . ?
C16 C17 C22 C24 -81.4(2) . . . . ?
C17 C12 C13 C11 174.53(15) . . . . ?
C17 C12 C13 C14 -3.0(2) . . . . ?
C17 C12 O2 Sc1 -87.55(16) . . . . ?
C17 C22 C24 C23 -88.4(2) . . . . ?
C17 C22 C24 C25 91.3(2) . . . . ?
C18 C15 C16 C17 -177.82(17) . . . . ?
C22 C24 C25 C26 -177.39(18) . . . . ?
C23 C24 C25 C26 2.4(3) . . . . ?
C23 C28 C33 C35 87.4(2) . . . . ?
C24 C23 C28 C27 8.7(3) . . . . ?
C24 C23 C28 C33 -169.94(16) . . . . ?
C24 C23 O3 Sc1 85.48(18) . . . . ?
C24 C25 C26 C27 2.5(3) . . . . ?
C24 C25 C26 C29 179.63(19) . . . . ?
C25 C26 C27 C28 -1.8(3) . . . . ?
C25 C26 C29 C30 -61.6(3) . . . . ?
C25 C26 C29 C31 56.6(3) . . . . ?
C25 C26 C29 C32 178.0(2) . . . . ?
C26 C27 C28 C23 -3.8(3) . . . . ?
C26 C27 C28 C33 174.86(17) . . . . ?
C27 C26 C29 C30 115.3(2) . . . . ?
C27 C26 C29 C31 -126.5(2) . . . . ?
C27 C26 C29 C32 -5.0(3) . . . . ?
C27 C28 C33 C35 -91.3(2) . . . . ?
C28 C23 C24 C22 171.72(16) . . . . ?
C28 C23 C24 C25 -8.0(3) . . . . ?
C28 C23 O3 Sc1 -93.63(17) . . . . ?
C28 C33 C35 C34 -94.0(2) . . . . ?
C28 C33 C35 C36 84.9(2) . . . . ?
C29 C26 C27 C28 -178.78(19) . . . . ?
C33 C35 C36 C37 -177.21(15) . . . . ?
C34 C35 C36 C37 1.7(2) . . . . ?
C34 C39 C44 C2 94.08(19) . . . . ?
C35 C34 C39 C38 5.0(2) . . . . ?
C35 C34 C39 C44 -175.12(15) . . . . ?
C35 C34 O4 Sc1 87.81(16) . . . . ?
C35 C34 O4 Sc2 -99.23(19) . . . . ?
C35 C36 C37 C38 1.7(2) . . . . ?
C35 C36 C37 C40 -179.88(16) . . . . ?
C36 C37 C38 C39 -1.7(2) . . . . ?
C36 C37 C40 C41 -0.2(2) . . . . ?
C36 C37 C40 C42 119.99(18) . . . . ?
C36 C37 C40 C43 -120.02(18) . . . . ?
C37 C38 C39 C34 -1.6(2) . . . . ?
C37 C38 C39 C44 178.57(15) . . . . ?
C38 C37 C40 C41 178.19(15) . . . . ?
C38 C37 C40 C42 -61.6(2) . . . . ?
C38 C37 C40 C43 58.4(2) . . . . ?
C38 C39 C44 C2 -86.06(19) . . . . ?
C39 C34 C35 C33 173.78(15) . . . . ?
C39 C34 C35 C36 -5.1(2) . . . . ?
C39 C34 O4 Sc1 -89.45(16) . . . . ?
C39 C34 O4 Sc2 83.5(2) . . . . ?
C40 C37 C38 C39 179.76(16) . . . . ?
C44 C2 C3 C4 -178.20(17) . . . . ?
O1 C1 C2 C3 173.21(15) . . . . ?
O1 C1 C2 C44 -6.1(2) . . . . ?
O1 C1 C6 C5 -172.07(16) . . . . ?
O1 C1 C6 C11 9.6(2) . . . . ?
O2 C12 C13 C11 -2.5(2) . . . . ?
O2 C12 C13 C14 179.95(15) . . . . ?
O2 C12 C17 C16 -178.24(15) . . . . ?
O2 C12 C17 C22 4.5(2) . . . . ?
O3 C23 C24 C22 -7.4(3) . . . . ?
O3 C23 C24 C25 172.84(16) . . . . ?
O3 C23 C28 C27 -172.15(16) . . . . ?
O3 C23 C28 C33 9.2(2) . . . . ?
O4 C34 C35 C33 -3.5(2) . . . . ?
O4 C34 C35 C36 177.69(15) . . . . ?
O4 C34 C39 C38 -177.74(15) . . . . ?
O4 C34 C39 C44 2.1(2) . . . . ?
Sc1 O6 S1A C51A -120.0(5) . . . . ?
Sc1 O6 S1A C52A 139.2(7) . . . . ?
Sc1 O6 S1B C51B 126.7(3) . . . . ?
Sc1 O6 S1B C52B -132.2(4) . . . . ?
Sc2 O7 S2 C53 129.22(11) . . . . ?
Sc2 O7 S2 C54 -128.24(12) . . . . ?
Sc2 O8 S3A C55A -128.4(4) . . . . ?
Sc2 O8 S3A C56A 131.7(11) . . . . ?
Sc2 O8 S3B C55B 34.6(2) . . . . ?
Sc2 O8 S3B C56B 136.4(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.036 0.000 0.536 604.1 155.7 '4 C2H6SO'
