#------------------------------------------------------------------------------
#$Date: 2019-11-02 06:30:21 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/76/4127608.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_4127608
loop_
_publ_author_name
'Lv, Ze-Jie'
'Huang, Zhe'
'Zhang, Wen-Xiong'
'Xi, Zhenfeng'
_publ_section_title
;
 Scandium-Promoted Direct Conversion of Dinitrogen into Hydrazine
 Derivatives via N-C Bond Formation.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8773
_journal_page_last               8777
_journal_paper_doi               10.1021/jacs.9b04293
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C42 H76 Cl2 N4 Sc2'
_chemical_formula_sum            'C42 H76 Cl2 N4 Sc2'
_chemical_formula_weight         797.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.782(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6512(4)
_cell_length_b                   13.5252(4)
_cell_length_c                   17.6863(6)
_cell_measurement_reflns_used    14825
_cell_measurement_temperature    179.98(10)
_cell_measurement_theta_max      30.2890
_cell_measurement_theta_min      3.7620
_cell_volume                     2267.91(14)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -27.00  31.00   0.50    8.00    --   -1.70 -82.00  90.00  116
  2  ω    -32.00  26.00   0.50    8.00    --   -1.70 -82.00-120.00  116
  3  ω    -32.00  29.00   0.50    8.00    --   -1.70 -82.00  30.00  122
  4  ω    -19.00  81.00   0.50    8.00    --   -1.70  57.00-150.00  200
  5  ω    -11.00  17.00   0.50    8.00    --   -1.70 -82.00 -60.00   56
  6  ω      7.00  33.00   0.50    8.00    --   -1.70  57.00 -90.00   52
  7  ω     40.00  79.00   0.50    8.00    --   -1.70  57.00 -90.00   78
  8  ω      7.00  32.00   0.50    8.00    --    2.00 -77.00 -60.00   50
  9  ω    -32.00  34.00   0.50    8.00    --    2.00 -82.00 150.00  132
 10  ω    -75.00 -40.00   0.50    8.00    --    2.00 -38.00 150.00   70
;
_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      0.0663306000
_diffrn_orient_matrix_UB_12      0.0223804000
_diffrn_orient_matrix_UB_13      -0.0004581000
_diffrn_orient_matrix_UB_21      -0.0028024000
_diffrn_orient_matrix_UB_22      0.0237852000
_diffrn_orient_matrix_UB_23      0.0354157000
_diffrn_orient_matrix_UB_31      0.0345546000
_diffrn_orient_matrix_UB_32      -0.0410353000
_diffrn_orient_matrix_UB_33      0.0202618000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38301
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.701
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80511
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0378P)²+1.1539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3970
_reflns_number_total             4447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b04293_si_002.cif
_cod_data_source_block           1
_cod_database_code               4127608
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Sc C N H Cl'
_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   0.957
_shelx_estimated_absorpt_t_min   0.936
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H2BC)=Sof(H2BD)=Sof(C2AA)=Sof(H2AC)=Sof(H2AD)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C2AA(H2AC,H2AD), C3(H3A,H3B), C4(H4A,H4B),
 C4A(H4AA,H4AB)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.727
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'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.53027(3) 0.36484(2) 0.54429(2) 0.02466(10) Uani 1 1 d . . . .
Cl1 Cl 0.46909(4) 0.45217(3) 0.41361(2) 0.02943(11) Uani 1 1 d . . . .
N1 N 0.68936(15) 0.27871(10) 0.50108(8) 0.0331(3) Uani 1 1 d . . . .
N2 N 0.73461(16) 0.34624(11) 0.61863(8) 0.0349(3) Uani 1 1 d . . . .
C1 C 0.78185(18) 0.28922(13) 0.56713(10) 0.0331(4) Uani 1 1 d . . . .
C2 C 0.9209(2) 0.23401(15) 0.58394(12) 0.0433(4) Uani 1 1 d . . . .
H2AA H 0.984579 0.267221 0.625067 0.052 Uiso 0.670(13) 1 calc R P A 1
H2AB H 0.963752 0.234615 0.538504 0.052 Uiso 0.670(13) 1 calc R P A 1
H2BC H 0.994773 0.276608 0.610977 0.052 Uiso 0.330(13) 1 calc R P A 2
H2BD H 0.947498 0.212447 0.536321 0.052 Uiso 0.330(13) 1 calc R P A 2
C2AA C 0.900(2) 0.1425(14) 0.6350(10) 0.068(5) Uani 0.330(13) 1 d . P A 2
H2AC H 0.865776 0.163652 0.680510 0.081 Uiso 0.330(13) 1 calc R P A 2
H2AD H 0.832466 0.097002 0.606331 0.081 Uiso 0.330(13) 1 calc R P A 2
C3 C 0.8996(8) 0.1259(6) 0.6077(4) 0.0503(15) Uani 0.670(13) 1 d . P A 1
H3A H 0.866738 0.126350 0.656274 0.060 Uiso 0.670(13) 1 calc R P A 1
H3B H 0.825913 0.096437 0.569520 0.060 Uiso 0.670(13) 1 calc R P A 1
C4 C 1.0293(9) 0.0608(5) 0.6163(3) 0.073(2) Uani 0.670(13) 1 d . P A 1
H4A H 1.005912 -0.004629 0.632630 0.087 Uiso 0.670(13) 1 calc R P A 1
H4B H 1.057156 0.054200 0.566614 0.087 Uiso 0.670(13) 1 calc R P A 1
C4A C 1.0463(19) 0.0913(12) 0.6584(14) 0.117(8) Uani 0.330(13) 1 d . P A 2
H4AA H 1.112600 0.140924 0.682629 0.140 Uiso 0.330(13) 1 calc R P A 2
H4AB H 1.037860 0.042518 0.697420 0.140 Uiso 0.330(13) 1 calc R P A 2
C5 C 1.1495(6) 0.1001(4) 0.6724(4) 0.094(3) Uani 0.670(13) 1 d . P A 1
H5A H 1.181663 0.160612 0.653126 0.141 Uiso 0.670(13) 1 calc GR P A 1
H5B H 1.224867 0.052712 0.680158 0.141 Uiso 0.670(13) 1 calc GR P A 1
H5C H 1.120130 0.112652 0.720489 0.141 Uiso 0.670(13) 1 calc GR P A 1
C5A C 1.1064(18) 0.0448(11) 0.6026(11) 0.132(7) Uani 0.330(13) 1 d . P A 2
H5AA H 1.127190 0.092939 0.566425 0.198 Uiso 0.330(13) 1 calc GR P A 2
H5AB H 1.041740 -0.003305 0.576183 0.198 Uiso 0.330(13) 1 calc GR P A 2
H5AC H 1.191979 0.012442 0.626528 0.198 Uiso 0.330(13) 1 calc GR P A 2
C6 C 0.8261(2) 0.37381(16) 0.69173(10) 0.0429(4) Uani 1 1 d . . . .
H6 H 0.879937 0.315552 0.713073 0.052 Uiso 1 1 calc R . . .
C7 C 0.7374(3) 0.4096(2) 0.74904(11) 0.0592(6) Uani 1 1 d . . . .
H7A H 0.681102 0.464940 0.727717 0.089 Uiso 1 1 calc GR . . .
H7B H 0.798293 0.429217 0.795929 0.089 Uiso 1 1 calc GR . . .
H7C H 0.676818 0.357063 0.759617 0.089 Uiso 1 1 calc GR . . .
C8 C 0.9283(2) 0.45502(18) 0.68019(12) 0.0545(5) Uani 1 1 d . . . .
H8A H 0.982107 0.434387 0.642516 0.082 Uiso 1 1 calc GR . . .
H8B H 0.990798 0.468176 0.728063 0.082 Uiso 1 1 calc GR . . .
H8C H 0.876613 0.513941 0.662692 0.082 Uiso 1 1 calc GR . . .
C9 C 0.7288(2) 0.22891(14) 0.43420(11) 0.0406(4) Uani 1 1 d . . . .
H9 H 0.786389 0.170806 0.452052 0.049 Uiso 1 1 calc R . . .
C10 C 0.5976(2) 0.19556(17) 0.37849(13) 0.0532(5) Uani 1 1 d . . . .
H10A H 0.546440 0.148858 0.403609 0.080 Uiso 1 1 calc GR . . .
H10B H 0.624606 0.164991 0.334460 0.080 Uiso 1 1 calc GR . . .
H10C H 0.538747 0.251760 0.362238 0.080 Uiso 1 1 calc GR . . .
C11 C 0.8136(2) 0.29784(18) 0.39212(12) 0.0537(5) Uani 1 1 d . . . .
H11A H 0.756529 0.353653 0.372540 0.081 Uiso 1 1 calc GR . . .
H11B H 0.841798 0.263034 0.350179 0.081 Uiso 1 1 calc GR . . .
H11C H 0.895832 0.320275 0.427121 0.081 Uiso 1 1 calc GR . . .
C12 C 0.3982(2) 0.20744(13) 0.55461(13) 0.0448(5) Uani 1 1 d . . . .
C13 C 0.4279(2) 0.24885(14) 0.62910(12) 0.0432(5) Uani 1 1 d . . . .
C14 C 0.35117(19) 0.33845(13) 0.62749(10) 0.0342(4) Uani 1 1 d . . . .
C15 C 0.27635(17) 0.35304(12) 0.55123(10) 0.0304(3) Uani 1 1 d . . . .
C16 C 0.30454(19) 0.27131(13) 0.50610(11) 0.0371(4) Uani 1 1 d . . . .
C17 C 0.3398(2) 0.40226(16) 0.69565(11) 0.0458(5) Uani 1 1 d . . . .
H17A H 0.422918 0.394330 0.734517 0.069 Uiso 1 1 calc GR . . .
H17B H 0.258393 0.382951 0.716073 0.069 Uiso 1 1 calc GR . . .
H17C H 0.330719 0.470238 0.679891 0.069 Uiso 1 1 calc GR . . .
C18 C 0.5094(3) 0.19687(19) 0.69899(15) 0.0667(7) Uani 1 1 d . . . .
H18A H 0.604702 0.186157 0.692231 0.100 Uiso 1 1 calc GR . . .
H18B H 0.465811 0.134416 0.705398 0.100 Uiso 1 1 calc GR . . .
H18C H 0.509722 0.236981 0.743802 0.100 Uiso 1 1 calc GR . . .
C19 C 0.4428(3) 0.10509(15) 0.53507(19) 0.0703(8) Uani 1 1 d . . . .
H19A H 0.402383 0.090155 0.482502 0.105 Uiso 1 1 calc GR . . .
H19B H 0.410573 0.057707 0.568318 0.105 Uiso 1 1 calc GR . . .
H19C H 0.543764 0.102285 0.541954 0.105 Uiso 1 1 calc GR . . .
C20 C 0.2356(2) 0.25305(17) 0.42378(13) 0.0532(5) Uani 1 1 d . . . .
H20A H 0.215838 0.315156 0.397719 0.080 Uiso 1 1 calc GR . . .
H20B H 0.149108 0.217399 0.422345 0.080 Uiso 1 1 calc GR . . .
H20C H 0.297749 0.214929 0.398734 0.080 Uiso 1 1 calc GR . . .
C21 C 0.17846(18) 0.43771(13) 0.52356(10) 0.0358(4) Uani 1 1 d . . . .
H21A H 0.192285 0.489643 0.561216 0.054 Uiso 1 1 calc GR . . .
H21B H 0.082536 0.415170 0.516070 0.054 Uiso 1 1 calc GR . . .
H21C H 0.198178 0.462255 0.475747 0.054 Uiso 1 1 calc GR . . .
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'
Sc Sc 0.2519 0.3716 '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
Cl1 Sc1 Cl1 78.827(14) . 3_666
Cl1 Sc1 C1 112.38(4) 3_666 .
Cl1 Sc1 C1 111.89(4) . .
N1 Sc1 Cl1 130.54(4) . 3_666
N1 Sc1 Cl1 89.35(4) . .
N1 Sc1 C1 31.02(5) . .
N1 Sc1 C12 88.43(6) . .
N1 Sc1 C13 105.01(6) . .
N1 Sc1 C14 137.91(6) . .
N1 Sc1 C15 138.67(6) . .
N1 Sc1 C16 105.70(6) . .
N2 Sc1 Cl1 89.06(4) . 3_666
N2 Sc1 Cl1 129.00(4) . .
N2 Sc1 N1 61.96(5) . .
N2 Sc1 C1 30.97(5) . .
N2 Sc1 C12 105.92(7) . .
N2 Sc1 C13 88.87(6) . .
N2 Sc1 C14 106.10(6) . .
N2 Sc1 C15 139.14(6) . .
N2 Sc1 C16 138.77(6) . .
C12 Sc1 Cl1 140.05(5) . 3_666
C12 Sc1 Cl1 115.00(6) . .
C12 Sc1 C1 97.33(6) . .
C13 Sc1 Cl1 114.10(5) . 3_666
C13 Sc1 Cl1 141.27(5) . .
C13 Sc1 C1 97.05(6) . .
C13 Sc1 C12 32.75(7) . .
C13 Sc1 C16 54.69(7) . .
C14 Sc1 Cl1 86.08(4) . 3_666
C14 Sc1 Cl1 121.94(4) . .
C14 Sc1 C1 125.63(6) . .
C14 Sc1 C12 54.40(6) . .
C14 Sc1 C13 32.97(6) . .
C14 Sc1 C16 54.73(6) . .
C15 Sc1 Cl1 89.80(4) . 3_666
C15 Sc1 Cl1 90.64(4) . .
C15 Sc1 C1 150.53(5) . .
C15 Sc1 C12 54.64(6) . .
C15 Sc1 C13 54.88(6) . .
C15 Sc1 C14 33.14(6) . .
C15 Sc1 C16 33.10(5) . .
C16 Sc1 Cl1 121.16(4) . 3_666
C16 Sc1 Cl1 86.99(5) . .
C16 Sc1 C1 125.81(6) . .
C16 Sc1 C12 32.90(7) . .
Sc1 Cl1 Sc1 101.172(14) . 3_666
C1 N1 Sc1 92.05(10) . .
C1 N1 C9 121.30(14) . .
C9 N1 Sc1 146.37(12) . .
C1 N2 Sc1 92.36(10) . .
C1 N2 C6 121.34(15) . .
C6 N2 Sc1 146.20(12) . .
N1 C1 Sc1 56.93(8) . .
N1 C1 C2 122.70(16) . .
N2 C1 Sc1 56.67(8) . .
N2 C1 N1 113.52(14) . .
N2 C1 C2 123.56(16) . .
C2 C1 Sc1 173.07(13) . .
C1 C2 H2AA 109.4 . .
C1 C2 H2AB 109.4 . .
C1 C2 H2BC 110.2 . .
C1 C2 H2BD 110.2 . .
C1 C2 C2AA 107.4(6) . .
C1 C2 C3 111.2(3) . .
H2AA C2 H2AB 108.0 . .
H2BC C2 H2BD 108.5 . .
C2AA C2 H2BC 110.2 . .
C2AA C2 H2BD 110.2 . .
C3 C2 H2AA 109.4 . .
C3 C2 H2AB 109.4 . .
C2 C2AA H2AC 110.2 . .
C2 C2AA H2AD 110.2 . .
H2AC C2AA H2AD 108.5 . .
C4A C2AA C2 107.4(13) . .
C4A C2AA H2AC 110.2 . .
C4A C2AA H2AD 110.2 . .
C2 C3 H3A 108.4 . .
C2 C3 H3B 108.4 . .
H3A C3 H3B 107.5 . .
C4 C3 C2 115.3(6) . .
C4 C3 H3A 108.4 . .
C4 C3 H3B 108.4 . .
C3 C4 H4A 109.0 . .
C3 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C5 C4 C3 112.8(6) . .
C5 C4 H4A 109.0 . .
C5 C4 H4B 109.0 . .
C2AA C4A H4AA 107.4 . .
C2AA C4A H4AB 107.4 . .
H4AA C4A H4AB 107.0 . .
C5A C4A C2AA 120(2) . .
C5A C4A H4AA 107.4 . .
C5A C4A H4AB 107.4 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4A C5A H5AA 109.5 . .
C4A C5A H5AB 109.5 . .
C4A C5A H5AC 109.5 . .
H5AA C5A H5AB 109.5 . .
H5AA C5A H5AC 109.5 . .
H5AB C5A H5AC 109.5 . .
N2 C6 H6 108.8 . .
N2 C6 C7 110.26(16) . .
N2 C6 C8 111.35(15) . .
C7 C6 H6 108.8 . .
C8 C6 H6 108.8 . .
C8 C6 C7 108.70(19) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 H9 108.9 . .
N1 C9 C10 110.31(15) . .
N1 C9 C11 110.85(15) . .
C10 C9 H9 108.9 . .
C10 C9 C11 108.88(18) . .
C11 C9 H9 108.9 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 Sc1 73.36(10) . .
C13 C12 C16 108.56(16) . .
C13 C12 C19 124.2(2) . .
C16 C12 Sc1 73.36(10) . .
C16 C12 C19 126.7(2) . .
C19 C12 Sc1 126.32(14) . .
C12 C13 Sc1 73.89(10) . .
C12 C13 C14 107.87(17) . .
C12 C13 C18 124.29(19) . .
C14 C13 Sc1 73.44(10) . .
C14 C13 C18 127.2(2) . .
C18 C13 Sc1 125.43(14) . .
C13 C14 Sc1 73.59(10) . .
C13 C14 C15 107.98(16) . .
C13 C14 C17 126.23(17) . .
C15 C14 Sc1 72.86(9) . .
C15 C14 C17 125.56(16) . .
C17 C14 Sc1 123.59(13) . .
C14 C15 Sc1 74.01(9) . .
C14 C15 C21 126.22(15) . .
C16 C15 Sc1 74.17(10) . .
C16 C15 C14 108.01(15) . .
C16 C15 C21 125.71(16) . .
C21 C15 Sc1 120.00(11) . .
C12 C16 Sc1 73.74(11) . .
C12 C16 C15 107.57(17) . .
C12 C16 C20 127.06(17) . .
C15 C16 Sc1 72.72(10) . .
C15 C16 C20 125.15(17) . .
C20 C16 Sc1 123.38(13) . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C12 C19 H19A 109.5 . .
C12 C19 H19B 109.5 . .
C12 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C15 C21 H21A 109.5 . .
C15 C21 H21B 109.5 . .
C15 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 Cl1 2.5641(5) .
Sc1 Cl1 2.5842(5) 3_666
Sc1 N1 2.1766(14) .
Sc1 N2 2.1705(14) .
Sc1 C1 2.5957(17) .
Sc1 C12 2.5052(18) .
Sc1 C13 2.4985(18) .
Sc1 C14 2.4964(16) .
Sc1 C15 2.4816(16) .
Sc1 C16 2.5004(18) .
N1 C1 1.338(2) .
N1 C9 1.472(2) .
N2 C1 1.337(2) .
N2 C6 1.471(2) .
C1 C2 1.516(2) .
C2 H2AA 0.9700 .
C2 H2AB 0.9700 .
C2 H2BC 0.9700 .
C2 H2BD 0.9700 .
C2 C2AA 1.566(17) .
C2 C3 1.546(9) .
C2AA H2AC 0.9700 .
C2AA H2AD 0.9700 .
C2AA C4A 1.55(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.514(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.478(11) .
C4A H4AA 0.9700 .
C4A H4AB 0.9700 .
C4A C5A 1.39(3) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C5A H5AA 0.9600 .
C5A H5AB 0.9600 .
C5A H5AC 0.9600 .
C6 H6 0.9800 .
C6 C7 1.523(3) .
C6 C8 1.515(3) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9 0.9800 .
C9 C10 1.521(3) .
C9 C11 1.523(3) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.411(3) .
C12 C16 1.418(3) .
C12 C19 1.509(3) .
C13 C14 1.417(2) .
C13 C18 1.509(3) .
C14 C15 1.420(2) .
C14 C17 1.503(3) .
C15 C16 1.419(2) .
C15 C21 1.507(2) .
C16 C20 1.504(3) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
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
Sc1 N1 C1 N2 -3.04(15)
Sc1 N1 C1 C2 171.76(15)
Sc1 N1 C9 C10 -27.8(3)
Sc1 N1 C9 C11 92.9(2)
Sc1 N2 C1 N1 3.05(15)
Sc1 N2 C1 C2 -171.70(15)
Sc1 N2 C6 C7 22.7(3)
Sc1 N2 C6 C8 -98.0(2)
Sc1 C12 C13 C14 66.11(13)
Sc1 C12 C13 C18 -122.24(19)
Sc1 C12 C16 C15 -65.36(12)
Sc1 C12 C16 C20 119.86(19)
Sc1 C13 C14 C15 65.25(12)
Sc1 C13 C14 C17 -119.95(18)
Sc1 C14 C15 C16 66.95(12)
Sc1 C14 C15 C21 -115.77(17)
Sc1 C15 C16 C12 66.04(12)
Sc1 C15 C16 C20 -119.06(18)
N1 C1 C2 C2AA -98.7(8)
N1 C1 C2 C3 -78.3(3)
N2 C1 C2 C2AA 75.5(8)
N2 C1 C2 C3 96.0(3)
C1 N1 C9 C10 160.52(17)
C1 N1 C9 C11 -78.8(2)
C1 N2 C6 C7 -162.08(18)
C1 N2 C6 C8 77.2(2)
C1 C2 C2AA C4A -175.0(13)
C1 C2 C3 C4 172.8(4)
C2 C2AA C4A C5A -68(2)
C2 C3 C4 C5 57.1(7)
C6 N2 C1 Sc1 -177.34(19)
C6 N2 C1 N1 -174.30(16)
C6 N2 C1 C2 11.0(3)
C9 N1 C1 Sc1 175.42(18)
C9 N1 C1 N2 172.38(15)
C9 N1 C1 C2 -12.8(3)
C12 C13 C14 Sc1 -66.42(13)
C12 C13 C14 C15 -1.2(2)
C12 C13 C14 C17 173.64(18)
C13 C12 C16 Sc1 65.44(13)
C13 C12 C16 C15 0.1(2)
C13 C12 C16 C20 -174.69(18)
C13 C14 C15 Sc1 -65.74(12)
C13 C14 C15 C16 1.21(19)
C13 C14 C15 C21 178.49(16)
C14 C15 C16 Sc1 -66.84(12)
C14 C15 C16 C12 -0.80(19)
C14 C15 C16 C20 174.10(17)
C16 C12 C13 Sc1 -65.44(13)
C16 C12 C13 C14 0.7(2)
C16 C12 C13 C18 172.32(19)
C17 C14 C15 Sc1 119.42(18)
C17 C14 C15 C16 -173.63(17)
C17 C14 C15 C21 3.6(3)
C18 C13 C14 Sc1 122.3(2)
C18 C13 C14 C15 -172.49(19)
C18 C13 C14 C17 2.3(3)
C19 C12 C13 Sc1 122.97(19)
C19 C12 C13 C14 -170.91(18)
C19 C12 C13 C18 0.7(3)
C19 C12 C16 Sc1 -123.2(2)
C19 C12 C16 C15 171.39(18)
C19 C12 C16 C20 -3.4(3)
C21 C15 C16 Sc1 115.87(16)
C21 C15 C16 C12 -178.09(16)
C21 C15 C16 C20 -3.2(3)
