#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:20:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/60/7046067.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_7046067
loop_
_publ_author_name
'Curnock, Emily'
'Levason, William'
'Light, Mark E.'
'Luthra, Sajinder K.'
'McRobbie, Graeme'
'Monzittu, Francesco M.'
'Reid, Gillian'
'Williams, R. Nathan'
_publ_section_title
;
 Group 3 metal trihalide complexes with neutral N-donor ligands -
 exploring their affinity towards fluoride.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6059
_journal_page_last               6068
_journal_paper_doi               10.1039/c8dt00480c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C12 H30 Cl F3 N3 Sc Sn'
_chemical_formula_sum            'C12 H30 Cl F3 N3 Sc Sn'
_chemical_formula_weight         472.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-27 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.852(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8495(10)
_cell_length_b                   9.2438(6)
_cell_length_c                   10.9099(7)
_cell_measurement_reflns_used    4432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3840
_cell_measurement_theta_min      2.1400
_cell_volume                     1046.67(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (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)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -113.00 26.00 1.00 10.00 -- -23.00 -18.00 -90.00 139 2 ω -45.00 16.00 1.00 10.00 -- -23.00 -72.00 0.00 61 3 ω -44.00 -8.00 1.00 10.00 -- -23.00 72.00 -90.00 36 4 ω -41.00 -29.00 1.00 10.00 -- -23.00 18.00-180.00 12 5 ω -18.00 -8.00 1.00 10.00 -- -23.00 -54.00-150.00 10 6 ω -62.00 67.00 1.00 10.00 -- -23.00 72.00 30.00 129 7 ω -20.00 53.00 1.00 10.00 -- -23.00 54.00 -90.00 73'
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 FRE-VHF'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5546
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         2.131
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 1276 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2729
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0271
_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)+(0.0369P)²+0.2475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                2704
_reflns_number_total             2729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00480c2.cif
_cod_data_source_block           2016fmm7662-54-2r_ml
_cod_depositor_comments
'Adding full bibliography for 7046064--7046071.cif.'
_cod_database_code               7046067
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.732
_shelx_estimated_absorpt_t_min   0.732
_diffrn_measurement_device_type2 'Rigaku AFC12 (Right)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1B,H1C,H1A} of C1, {H4AA,H4AB,H4BA} of C4A, All C(H,H)
  groups
 At 1.5 times of:
  {H2AA,H2AB,H2AC} of C2A, {H3AA,H3AB,H3AC} of C3A, {H7A,H7B,H7C} of C7,
  {H3BA,H3BB,H3BC} of C3B, {H2BA,H2BB,H2BC} of C2B
2. Uiso/Uaniso restraints and constraints
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
Uanis(C3B) = Uanis(C3A)
Uanis(F2B) = Uanis(F2A)
Uanis(C2A) = Uanis(C2B)
Uanis(C4B) = Uanis(C4A)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: F2A(0.5) F2B(0.5) H1B(0.5) H1C(0.5) H1A(0.5) C2A(0.5) H2AA(0.5)
 H2AB(0.5) H2AC(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5) C3B(0.5) H3BA(0.5)
 H3BB(0.5) H3BC(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4BA(0.5) C4B(0.5) H4BB(0.5)
 C5A(0.5) H5AA(0.5) H5AB(0.5) C5B(0.5) H5BA(0.5) H5BB(0.5) C6A(0.5) H6AA(0.5)
 H6AB(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
 C2B(0.5) H2BA(0.5) H2BB(0.5) H2BC(0.5)
5.a Riding coordinates:
 C1(H1B,H1C,H1A), C4A(H4AA,H4AB,H4BA), C4B(H4BB)
5.b Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C5B(H5BA,H5BB), C6A(H6AA,H6AB), C6B(H6BA,H6BB)
5.c Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C3B(H3BA,H3BB,H3BC), C7(H7A,H7B,
 H7C), C2B(H2BA,H2BB,H2BC)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
Sn1 Sn 0.65234(2) 0.500000 1.32150(2) 0.02418(11) Uani 1 2 d S TU P . .
Sc1 Sc 0.41356(10) 0.500000 0.88425(11) 0.0201(2) Uani 1 2 d S TU P A .
Cl1 Cl 0.8220(2) 0.500000 1.5734(3) 0.0374(6) Uani 1 2 d S TU P A .
F1 F 0.4922(6) 0.500000 1.0908(6) 0.0412(16) Uani 1 2 d S TU P A 2
F2A F 0.498(3) 0.350(3) 0.840(3) 0.032(3) Uani 0.5 1 d . U . A 2
F2B F 0.497(3) 0.330(3) 0.869(3) 0.032(3) Uani 0.5 1 d . U . A 1
N1 N 0.2554(6) 0.500000 0.6493(6) 0.0248(12) Uani 1 2 d S TU P A .
N2 N 0.2517(3) 0.3445(4) 0.8729(4) 0.0235(7) Uani 1 1 d . U . . .
C1 C 0.4988(6) 0.500000 1.3698(8) 0.0432(18) Uani 1 2 d S TU P A .
H1B H 0.426563 0.443660 1.299203 0.052 Uiso 0.5 1 d R . . . .
H1C H 0.470743 0.599670 1.370093 0.052 Uiso 0.5 1 d R . . . .
H1A H 0.528213 0.456660 1.462213 0.052 Uiso 0.5 1 d R . . . .
C2A C 0.696(3) 0.712(3) 1.275(4) 0.049(5) Uani 0.5 1 d . U . A 1
H2AA H 0.789148 0.722616 1.315101 0.073 Uiso 0.5 1 calc GR . . A 1
H2AB H 0.663407 0.785135 1.315551 0.073 Uiso 0.5 1 calc GR . . A 1
H2AC H 0.654219 0.725144 1.173415 0.073 Uiso 0.5 1 calc GR . . A 1
C3A C 0.3140(10) 0.2401(11) 0.9945(11) 0.0300(16) Uani 0.5 1 d . U . B 1
H3AA H 0.390119 0.196524 0.996172 0.045 Uiso 0.5 1 calc GR . . B 1
H3AB H 0.252352 0.163959 0.983798 0.045 Uiso 0.5 1 calc GR . . B 1
H3AC H 0.339847 0.292263 1.082295 0.045 Uiso 0.5 1 calc GR . . B 1
C3B C 0.3101(10) 0.2018(11) 0.9337(11) 0.0300(16) Uani 0.5 1 d . U . B 2
H3BA H 0.338461 0.154277 0.872994 0.045 Uiso 0.5 1 calc GR . . B 2
H3BB H 0.245970 0.141094 0.941353 0.045 Uiso 0.5 1 calc GR . . B 2
H3BC H 0.384211 0.216224 1.026848 0.045 Uiso 0.5 1 calc GR . . B 2
C4A C 0.1951(10) 0.4157(12) 0.9463(10) 0.0228(14) Uani 0.5 1 d . U . B 2
H4AA H 0.258869 0.420090 1.047076 0.027 Uiso 0.5 1 d R . . B 2
H4AB H 0.120429 0.358490 0.936386 0.027 Uiso 0.5 1 d R . . B 2
H4BA H 0.131019 0.381900 0.959736 0.027 Uiso 0.5 1 d R . . B 1
C4B C 0.1511(9) 0.4333(12) 0.8930(10) 0.0228(14) Uani 0.5 1 d . U . B 1
H4BB H 0.070647 0.439138 0.802301 0.027 Uiso 0.5 1 d R . . B 1
C5A C 0.2003(9) 0.2707(12) 0.7426(10) 0.0259(15) Uani 0.5 1 d . U . A 1
H5AA H 0.127280 0.209177 0.730556 0.031 Uiso 0.5 1 calc R . . A 1
H5AB H 0.267255 0.207233 0.741880 0.031 Uiso 0.5 1 calc R . . A 1
C5B C 0.1519(10) 0.3160(12) 0.7170(10) 0.0259(15) Uani 0.5 1 d . U . A 2
H5BA H 0.130520 0.211625 0.704525 0.031 Uiso 0.5 1 calc R . . A 2
H5BB H 0.071820 0.369840 0.693690 0.031 Uiso 0.5 1 calc R . . A 2
C6A C 0.1549(10) 0.3769(13) 0.6237(11) 0.0269(16) Uani 0.5 1 d . U . A 1
H6AA H 0.073420 0.421512 0.609294 0.032 Uiso 0.5 1 calc R . . A 1
H6AB H 0.136545 0.324208 0.537092 0.032 Uiso 0.5 1 calc R . . A 1
C6B C 0.1993(10) 0.3602(13) 0.6163(11) 0.0269(16) Uani 0.5 1 d . U . A 2
H6BA H 0.263915 0.289347 0.620974 0.032 Uiso 0.5 1 calc R . . A 2
H6BB H 0.126284 0.359962 0.519649 0.032 Uiso 0.5 1 calc R . . A 2
C7 C 0.3224(9) 0.5414(10) 0.5668(8) 0.033(2) Uani 0.5 1 d . U . A -1
H7A H 0.349344 0.642832 0.585226 0.049 Uiso 0.5 1 calc GR . . A -1
H7B H 0.263107 0.528380 0.466660 0.049 Uiso 0.5 1 calc GR . . A -1
H7C H 0.398227 0.479722 0.594875 0.049 Uiso 0.5 1 calc GR . . A -1
C2B C 0.724(3) 0.681(3) 1.263(3) 0.049(5) Uani 0.5 1 d . U . A 2
H2BA H 0.815740 0.693642 1.329691 0.073 Uiso 0.5 1 calc GR . . A 2
H2BB H 0.676787 0.768183 1.264266 0.073 Uiso 0.5 1 calc GR . . A 2
H2BC H 0.712473 0.666753 1.169045 0.073 Uiso 0.5 1 calc GR . . A 2
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'
F F 0.0171 0.0103 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
F1 Sn1 Cl1 178.6(2) . .
C1 Sn1 Cl1 93.3(2) . .
C1 Sn1 F1 85.3(3) . .
C1 Sn1 C2A 112.9(6) . .
C1 Sn1 C2A 112.9(6) . 2_565
C2A Sn1 Cl1 95.9(10) 2_565 .
C2A Sn1 Cl1 95.9(10) . .
C2A Sn1 C2A 131.7(10) . 2_565
C2B Sn1 Cl1 96.0(9) 2_565 .
C2B Sn1 Cl1 96.0(9) . .
C2B Sn1 F1 84.9(10) . .
C2B Sn1 F1 84.9(10) 2_565 .
C2B Sn1 C1 126.2(6) . .
C2B Sn1 C1 126.2(6) 2_565 .
C2B Sn1 C2B 105.2(11) . 2_565
F1 Sc1 N1 159.6(3) . .
F1 Sc1 N2 89.08(17) . .
F2A Sc1 F1 105.9(7) 2_565 .
F2A Sc1 F1 105.9(7) . .
F2A Sc1 F2A 93.6(14) 2_565 .
F2A Sc1 N1 87.8(8) . .
F2A Sc1 N1 87.8(8) 2_565 .
F2A Sc1 N2 161.2(10) 2_565 .
F2A Sc1 N2 93.2(9) . .
F2B Sc1 F2B 110.9(15) 2_565 .
F2B Sc1 N1 94.6(9) . .
F2B Sc1 N1 94.6(9) 2_565 .
F2B Sc1 N2 86.4(8) 2_565 2_565
F2B Sc1 N2 160.7(10) . 2_565
F2B Sc1 N2 160.7(10) 2_565 .
F2B Sc1 N2 86.4(8) . .
N1 Sc1 N2 74.92(14) . 2_565
N1 Sc1 N2 74.92(14) . .
N2 Sc1 N2 75.36(18) . 2_565
Sc1 F1 Sn1 158.3(3) . .
C6A N1 Sc1 109.4(5) 2_565 .
C6A N1 Sc1 109.4(5) . .
C6A N1 C6A 92.8(9) . 2_565
C6B N1 Sc1 107.9(5) 2_565 .
C6B N1 Sc1 107.9(5) . .
C7 N1 Sc1 106.3(4) . .
C7 N1 C6A 106.4(6) . 2_565
C7 N1 C6A 130.5(6) . .
C3A N2 Sc1 107.7(4) . .
C3A N2 C4B 107.3(6) . .
C3B N2 Sc1 109.1(4) . .
C3B N2 C5B 106.4(6) . .
C4A N2 Sc1 106.3(5) . .
C4A N2 C3B 113.6(6) . .
C4A N2 C5B 112.1(6) . .
C4B N2 Sc1 109.4(4) . .
C5A N2 Sc1 106.9(4) . .
C5A N2 C3A 111.3(6) . .
C5A N2 C4B 114.1(6) . .
C5B N2 Sc1 109.4(4) . .
Sn1 C1 H1B 109.5 . .
Sn1 C1 H1B 109.46(16) . 2_565
Sn1 C1 H1C 109.470(15) . 2_565
Sn1 C1 H1C 109.5 . .
Sn1 C1 H1A 109.5 . .
Sn1 C1 H1A 109.45(18) . 2_565
H1B C1 H1B 64.2 . 2_565
H1B C1 H1C 109.5 2_565 2_565
H1B C1 H1C 48.3 . 2_565
H1B C1 H1C 109.5 . .
H1B C1 H1A 140.2 . 2_565
H1B C1 H1A 109.5 2_565 2_565
H1B C1 H1A 109.5 . .
H1C C1 H1B 48.3 . 2_565
H1C C1 H1C 140.2 . 2_565
H1C C1 H1A 109.5 2_565 2_565
H1C C1 H1A 109.5 . .
H1C C1 H1A 64.2 . 2_565
H1A C1 H1B 140.2 . 2_565
H1A C1 H1C 64.2 . 2_565
H1A C1 H1A 48.3 . 2_565
Sn1 C2A H2AA 109.5 . .
Sn1 C2A H2AB 109.5 . .
Sn1 C2A H2AC 109.5 . .
H2AA C2A H2AB 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
N2 C3A H3AA 109.5 . .
N2 C3A H3AB 109.5 . .
N2 C3A H3AC 109.5 . .
H3AA C3A H3AB 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
N2 C3B H3BA 109.5 . .
N2 C3B H3BB 109.5 . .
N2 C3B H3BC 109.5 . .
H3BA C3B H3BB 109.5 . .
H3BA C3B H3BC 109.5 . .
H3BB C3B H3BC 109.5 . .
N2 C4A C4A 117.4(5) . 2_565
N2 C4A H4AA 109.1 . .
N2 C4A H4AB 109.2 . .
C4A C4A H4AA 87.7 2_565 .
C4A C4A H4AB 122.3 2_565 .
H4AA C4A H4AB 107.8 . .
N2 C4B H4BA 108.9 . .
N2 C4B H4BB 108.9 . .
H4BA C4B H4BB 107.7 . .
C4B C4B N2 122.0(4) 2_565 .
C4B C4B H4BA 118.7 2_565 .
C4B C4B H4BB 86.9 2_565 .
N2 C5A H5AA 109.5 . .
N2 C5A H5AB 109.5 . .
N2 C5A C6A 110.6(8) . .
H5AA C5A H5AB 108.1 . .
C6A C5A H5AA 109.5 . .
C6A C5A H5AB 109.5 . .
N2 C5B H5BA 108.9 . .
N2 C5B H5BB 108.9 . .
H5BA C5B H5BB 107.7 . .
C6B C5B N2 113.3(7) . .
C6B C5B H5BA 108.9 . .
C6B C5B H5BB 108.9 . .
N1 C6A H6AA 108.9 . .
N1 C6A H6AB 108.9 . .
C5A C6A N1 113.2(8) . .
C5A C6A H6AA 108.9 . .
C5A C6A H6AB 108.9 . .
H6AA C6A H6AB 107.7 . .
N1 C6B C5B 110.8(8) . .
N1 C6B H6BA 109.5 . .
N1 C6B H6BB 109.5 . .
C5B C6B H6BA 109.5 . .
C5B C6B H6BB 109.5 . .
H6BA C6B H6BB 108.1 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Sn1 C2B H2BA 109.5 . .
Sn1 C2B H2BB 109.5 . .
Sn1 C2B H2BC 109.5 . .
H2BA C2B H2BB 109.5 . .
H2BA C2B H2BC 109.5 . .
H2BB C2B H2BC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Cl1 2.503(2) .
Sn1 F1 2.308(6) .
Sn1 C1 2.124(7) .
Sn1 C2A 2.15(3) .
Sn1 C2A 2.15(3) 2_565
Sn1 C2B 2.11(3) .
Sn1 C2B 2.11(3) 2_565
Sc1 F1 1.980(6) .
Sc1 F2A 1.91(3) 2_565
Sc1 F2A 1.91(3) .
Sc1 F2B 1.91(3) .
Sc1 F2B 1.91(3) 2_565
Sc1 N1 2.334(6) .
Sc1 N2 2.352(4) 2_565
Sc1 N2 2.352(4) .
N1 C6A 1.571(12) 2_565
N1 C6A 1.571(12) .
N1 C6B 1.418(12) 2_565
N1 C6B 1.418(12) .
N1 C7 1.509(10) .
N2 C3A 1.514(10) .
N2 C3B 1.488(11) .
N2 C4A 1.430(11) .
N2 C4B 1.548(11) .
N2 C5A 1.421(10) .
N2 C5B 1.556(10) .
C1 H1B 0.9799 2_565
C1 H1B 0.9799 .
C1 H1C 0.9800 2_565
C1 H1C 0.9800 .
C1 H1A 0.9799 .
C1 H1A 0.9799 2_565
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C3B H3BA 0.9800 .
C3B H3BB 0.9800 .
C3B H3BC 0.9800 .
C4A C4A 1.56(2) 2_565
C4A H4AA 0.9901 .
C4A H4AB 0.9907 .
C4B H4BA 0.9903 .
C4B C4B 1.23(2) 2_565
C4B H4BB 0.9900 .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C5A C6A 1.504(16) .
C5B H5BA 0.9900 .
C5B H5BB 0.9900 .
C5B C6B 1.511(14) .
C6A H6AA 0.9900 .
C6A H6AB 0.9900 .
C6B H6BA 0.9900 .
C6B H6BB 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C2B H2BA 0.9800 .
C2B H2BB 0.9800 .
C2B H2BC 0.9800 .
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_4
Sc1 N1 C6A C5A -13.6(9) . .
Sc1 N1 C6B C5B 53.9(9) . .
Sc1 N2 C4A C4A 29.7(3) . 2_565
Sc1 N2 C4B C4B 9.8(4) . 2_565
Sc1 N2 C5A C6A -55.1(8) . .
Sc1 N2 C5B C6B 14.8(9) . .
N2 C5A C6A N1 47.1(10) . .
N2 C5B C6B N1 -46.8(11) . .
C3A N2 C4B C4B 126.4(5) . 2_565
C3A N2 C5A C6A -172.4(7) . .
C3B N2 C4A C4A 149.6(5) . 2_565
C3B N2 C5B C6B -102.9(9) . .
C4A N2 C5B C6B 132.4(9) . .
C4B N2 C5A C6A 66.0(9) . .
C5A N2 C4B C4B -109.9(6) . 2_565
C5B N2 C4A C4A -89.8(6) . 2_565
C6A N1 C6A C5A -125.4(7) 2_565 .
C6B N1 C6B C5B -82.0(14) 2_565 .
C7 N1 C6A C5A 120.2(9) . .
