#------------------------------------------------------------------------------
#$Date: 2019-11-02 06:30:21 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/76/4127612.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_4127612
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 I2 N4 Sc2'
_chemical_formula_sum            'C42 H76 I2 N4 Sc2'
_chemical_formula_weight         980.78
_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
_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                 101.269(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6058(2)
_cell_length_b                   13.9131(2)
_cell_length_c                   17.8895(3)
_cell_measurement_reflns_used    21324
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.7840
_cell_measurement_theta_min      3.7610
_cell_volume                     2344.77(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -31.00  31.00   0.50    1.83    --   -1.70 -82.00  30.00  124
  2  ω    -33.00  18.00   0.50    1.83    --   -1.70 -82.00-150.00  102
  3  ω    -32.00  21.00   0.50    1.83    --   -1.70 -82.00 120.00  106
  4  ω    -24.00   1.00   0.50    1.83    --   -1.70 -82.00-180.00   50
  5  ω      4.00  29.00   0.50    1.83    --   -1.70 -82.00 -90.00   50
  6  ω    -20.00  82.00   0.50    1.83    --   -1.70  57.00 150.00  204
  7  ω    -29.00  34.00   0.50    1.83    --    1.90 -82.00 -30.00  126
  8  ω     20.00  65.00   0.50    1.83    --    1.90  37.00 -30.00   90
  9  ω    -87.00  -2.00   0.50    1.83    --    1.90 -37.00  30.00  170
;
_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      0.0014684000
_diffrn_orient_matrix_UB_12      -0.0037958000
_diffrn_orient_matrix_UB_13      0.0396878000
_diffrn_orient_matrix_UB_21      -0.0749914000
_diffrn_orient_matrix_UB_22      -0.0043296000
_diffrn_orient_matrix_UB_23      -0.0073461000
_diffrn_orient_matrix_UB_31      0.0063057000
_diffrn_orient_matrix_UB_32      -0.0506663000
_diffrn_orient_matrix_UB_33      -0.0023453000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41559
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         3.641
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0250
_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)+(0.0332P)²+2.4533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4316
_reflns_number_total             4596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b04293_si_002.cif
_cod_data_source_block           7
_cod_database_code               4127612
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Sc C H N I'
_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   0.853
_shelx_estimated_absorpt_t_min   0.768
_reflns_odcompleteness_completeness 99.68
_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(H3BC)=Sof(H3BD)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C4)=Sof(H4A)=
 Sof(H4B)=1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(C00O)=Sof(H00A)=Sof(H00B)=Sof(C00P)=Sof(H00C)=
 Sof(H00D)=Sof(H00E)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3AA,H3AB), C3(H3BC,H3BD), C00O(H00A,H00B), C4(H4A,H4B)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C11(H11A,H11B,H11C), C10(H10A,H10B,
 H10C), C19(H19A,H19B,H19C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C21(H21A,H21B,
 H21C), C20(H20A,H20B,H20C), C00P(H00C,H00D,H00E), C5(H5A,H5B,H5C)
;
_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 1.156
_oxdiff_exptl_absorpt_empirical_full_min 0.875
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
I1 I 0.53644(2) 0.55730(2) 0.59925(2) 0.03682(7) Uani 1 1 d . . . .
Sc1 Sc 0.46695(4) 0.64907(3) 0.44731(2) 0.02776(10) Uani 1 1 d . . . .
N003 N 0.2618(2) 0.66420(17) 0.37281(12) 0.0391(5) Uani 1 1 d . . . .
N004 N 0.3072(2) 0.73293(15) 0.48850(12) 0.0363(4) Uani 1 1 d . . . .
C13 C 0.7245(3) 0.65748(17) 0.44248(15) 0.0343(5) Uani 1 1 d . . . .
C1 C 0.2138(3) 0.71991(18) 0.42336(15) 0.0369(5) Uani 1 1 d . . . .
C14 C 0.6962(3) 0.73860(19) 0.48551(17) 0.0437(6) Uani 1 1 d . . . .
C18 C 0.8246(3) 0.5764(2) 0.47154(16) 0.0421(6) Uani 1 1 d . . . .
H18A H 0.818969 0.562321 0.523405 0.063 Uiso 1 1 calc GR . . .
H18B H 0.919890 0.594837 0.469070 0.063 Uiso 1 1 calc GR . . .
H18C H 0.798664 0.520329 0.440663 0.063 Uiso 1 1 calc GR . . .
C12 C 0.6498(3) 0.67009(18) 0.36640(15) 0.0374(5) Uani 1 1 d . . . .
C9 C 0.2645(3) 0.7823(2) 0.55328(17) 0.0464(6) Uani 1 1 d . . . .
H9 H 0.203175 0.836643 0.533648 0.056 Uiso 1 1 calc R . . .
C15 C 0.6013(3) 0.79936(18) 0.4357(2) 0.0516(8) Uani 1 1 d . . . .
C17 C 0.6645(3) 0.6086(2) 0.29939(16) 0.0513(7) Uani 1 1 d . . . .
H17A H 0.690928 0.544628 0.316548 0.077 Uiso 1 1 calc GR . . .
H17B H 0.736292 0.635160 0.274928 0.077 Uiso 1 1 calc GR . . .
H17C H 0.575593 0.606855 0.263846 0.077 Uiso 1 1 calc GR . . .
C16 C 0.5723(3) 0.7573(2) 0.36266(18) 0.0481(7) Uani 1 1 d . . . .
C2 C 0.0714(3) 0.7707(2) 0.40555(18) 0.0480(7) Uani 1 1 d . . . .
H2A H 0.033725 0.777869 0.451751 0.058 Uiso 1 1 calc R . . .
H2B H 0.004574 0.732963 0.369499 0.058 Uiso 1 1 calc R . . .
C11 C 0.3936(3) 0.8206(2) 0.6077(2) 0.0569(8) Uani 1 1 d . . . .
H11A H 0.451491 0.767801 0.630051 0.085 Uiso 1 1 calc GR . . .
H11B H 0.363662 0.857341 0.647117 0.085 Uiso 1 1 calc GR . . .
H11C H 0.447584 0.860882 0.580301 0.085 Uiso 1 1 calc GR . . .
C10 C 0.1816(3) 0.7147(3) 0.59569(18) 0.0562(8) Uani 1 1 d . . . .
H10A H 0.099822 0.690826 0.561057 0.084 Uiso 1 1 calc GR . . .
H10B H 0.151734 0.749014 0.636389 0.084 Uiso 1 1 calc GR . . .
H10C H 0.241168 0.661883 0.616289 0.084 Uiso 1 1 calc GR . . .
C6 C 0.1664(3) 0.6339(3) 0.30164(15) 0.0533(8) Uani 1 1 d . . . .
H6 H 0.106381 0.688631 0.281487 0.064 Uiso 1 1 calc R . . .
C19 C 0.7674(3) 0.7601(3) 0.5661(2) 0.0657(10) Uani 1 1 d . . . .
H19A H 0.699559 0.787343 0.593010 0.099 Uiso 1 1 calc GR . . .
H19B H 0.843284 0.805045 0.566123 0.099 Uiso 1 1 calc GR . . .
H19C H 0.804946 0.701817 0.590844 0.099 Uiso 1 1 calc GR . . .
C7 C 0.0717(4) 0.5523(3) 0.31582(19) 0.0619(9) Uani 1 1 d . . . .
H7A H 0.128616 0.496921 0.332865 0.093 Uiso 1 1 calc GR . . .
H7B H 0.006441 0.537213 0.269470 0.093 Uiso 1 1 calc GR . . .
H7C H 0.019639 0.570933 0.354180 0.093 Uiso 1 1 calc GR . . .
C8 C 0.2526(4) 0.6044(3) 0.24276(16) 0.0699(10) Uani 1 1 d . . . .
H8A H 0.309766 0.657548 0.232538 0.105 Uiso 1 1 calc GR . . .
H8B H 0.189664 0.585574 0.196571 0.105 Uiso 1 1 calc GR . . .
H8C H 0.312976 0.551282 0.261961 0.105 Uiso 1 1 calc GR . . .
C21 C 0.4908(4) 0.8057(3) 0.2918(3) 0.0807(13) Uani 1 1 d . . . .
H21A H 0.487793 0.763978 0.248778 0.121 Uiso 1 1 calc GR . . .
H21B H 0.537126 0.864703 0.283412 0.121 Uiso 1 1 calc GR . . .
H21C H 0.395877 0.819019 0.298327 0.121 Uiso 1 1 calc GR . . .
C20 C 0.5555(5) 0.8995(2) 0.4530(3) 0.0841(14) Uani 1 1 d . . . .
H20A H 0.453921 0.901826 0.445904 0.126 Uiso 1 1 calc GR . . .
H20B H 0.587265 0.944591 0.419370 0.126 Uiso 1 1 calc GR . . .
H20C H 0.596360 0.915612 0.504872 0.126 Uiso 1 1 calc GR . . .
C3 C 0.0915(4) 0.8707(3) 0.3713(3) 0.0975(17) Uani 1 1 d . . . .
H3AA H 0.102806 0.863241 0.318901 0.117 Uiso 0.598(19) 1 calc R P A 1
H3AB H 0.177013 0.900323 0.399771 0.117 Uiso 0.598(19) 1 calc R P A 1
H3BC H 0.153140 0.865774 0.334506 0.117 Uiso 0.402(19) 1 calc R P A 2
H3BD H 0.134285 0.914799 0.411215 0.117 Uiso 0.402(19) 1 calc R P A 2
C00O C -0.0423(12) 0.9391(7) 0.3739(6) 0.081(3) Uani 0.598(19) 1 d . P A 1
H00A H -0.066766 0.937280 0.423980 0.097 Uiso 0.598(19) 1 calc R P A 1
H00B H -0.020916 1.005031 0.362422 0.097 Uiso 0.598(19) 1 calc R P A 1
C00P C -0.1560(11) 0.9028(7) 0.3177(6) 0.098(4) Uani 0.598(19) 1 d . P A 1
H00C H -0.122590 0.889990 0.271545 0.146 Uiso 0.598(19) 1 calc GR P A 1
H00D H -0.230980 0.949498 0.307915 0.146 Uiso 0.598(19) 1 calc GR P A 1
H00E H -0.191193 0.844461 0.335903 0.146 Uiso 0.598(19) 1 calc GR P A 1
C5 C -0.100(2) 0.9621(10) 0.3964(11) 0.117(7) Uani 0.402(19) 1 d . P A 2
H5A H -0.183913 0.999234 0.378345 0.175 Uiso 0.402(19) 1 calc GR P A 2
H5B H -0.023636 1.004310 0.418400 0.175 Uiso 0.402(19) 1 calc GR P A 2
H5C H -0.117510 0.917390 0.434352 0.175 Uiso 0.402(19) 1 calc GR P A 2
C4 C -0.060(2) 0.9083(11) 0.3312(12) 0.088(6) Uani 0.402(19) 1 d . P A 2
H4A H -0.054612 0.950183 0.288525 0.106 Uiso 0.402(19) 1 calc R P A 2
H4B H -0.124823 0.855798 0.314247 0.106 Uiso 0.402(19) 1 calc R P 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'
I I -0.4742 1.8119 '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_3
Sc1 I1 Sc1 99.809(11) 3_666
I1 Sc1 I1 80.191(11) 3_666
N003 Sc1 I1 128.52(6) .
N003 Sc1 I1 87.87(6) 3_666
N003 Sc1 N004 62.41(8) .
N003 Sc1 C13 139.85(8) .
N003 Sc1 C1 31.24(8) .
N003 Sc1 C14 140.00(10) .
N003 Sc1 C12 106.87(9) .
N003 Sc1 C15 106.98(10) .
N003 Sc1 C16 89.77(10) .
N004 Sc1 I1 88.14(6) .
N004 Sc1 I1 129.94(6) 3_666
N004 Sc1 C13 139.36(8) .
N004 Sc1 C1 31.19(8) .
N004 Sc1 C14 106.39(8) .
N004 Sc1 C12 139.21(8) .
N004 Sc1 C15 89.37(9) .
N004 Sc1 C16 106.28(9) .
C13 Sc1 I1 90.28(6) .
C13 Sc1 I1 89.56(6) 3_666
C13 Sc1 C1 152.23(8) .
C13 Sc1 C14 33.04(8) .
C13 Sc1 C12 33.03(9) .
C1 Sc1 I1 111.23(6) 3_666
C1 Sc1 I1 110.69(6) .
C14 Sc1 I1 120.99(6) 3_666
C14 Sc1 I1 86.30(7) .
C14 Sc1 C1 127.20(9) .
C12 Sc1 I1 85.51(6) 3_666
C12 Sc1 I1 121.61(6) .
C12 Sc1 C1 127.19(8) .
C12 Sc1 C14 54.61(9) .
C15 Sc1 I1 139.66(7) 3_666
C15 Sc1 I1 114.31(9) .
C15 Sc1 C13 54.79(9) .
C15 Sc1 C1 98.78(9) .
C15 Sc1 C14 33.08(10) .
C15 Sc1 C12 54.48(9) .
C16 Sc1 I1 140.82(8) .
C16 Sc1 I1 113.30(7) 3_666
C16 Sc1 C13 54.99(9) .
C16 Sc1 C1 98.63(9) .
C16 Sc1 C14 54.88(11) .
C16 Sc1 C12 33.03(8) .
C16 Sc1 C15 32.93(11) .
C1 N003 Sc1 91.87(15) .
C1 N003 C6 120.6(2) .
C6 N003 Sc1 147.18(18) .
C1 N004 Sc1 91.72(15) .
C1 N004 C9 120.4(2) .
C9 N004 Sc1 147.48(18) .
C14 C13 Sc1 73.88(14) .
C14 C13 C18 125.7(3) .
C18 C13 Sc1 121.52(17) .
C12 C13 Sc1 73.72(14) .
C12 C13 C14 107.8(2) .
C12 C13 C18 126.3(2) .
N003 C1 Sc1 56.89(12) .
N003 C1 C2 122.9(2) .
N004 C1 Sc1 57.09(12) .
N004 C1 N003 113.9(2) .
N004 C1 C2 123.0(2) .
C2 C1 Sc1 173.93(19) .
C13 C14 Sc1 73.08(14) .
C13 C14 C19 125.4(3) .
C15 C14 Sc1 72.74(16) .
C15 C14 C13 107.5(3) .
C15 C14 C19 126.8(3) .
C19 C14 Sc1 124.9(2) .
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 .
C13 C12 Sc1 73.26(13) .
C13 C12 C17 125.9(2) .
C17 C12 Sc1 125.57(19) .
C16 C12 Sc1 72.90(14) .
C16 C12 C13 108.3(2) .
C16 C12 C17 125.4(3) .
N004 C9 H9 108.6 .
N004 C9 C11 110.5(2) .
N004 C9 C10 110.9(2) .
C11 C9 H9 108.6 .
C11 C9 C10 109.8(3) .
C10 C9 H9 108.6 .
C14 C15 Sc1 74.18(15) .
C14 C15 C20 126.6(3) .
C16 C15 Sc1 73.49(15) .
C16 C15 C14 108.7(2) .
C16 C15 C20 124.1(3) .
C20 C15 Sc1 125.5(2) .
C12 C17 H17A 109.5 .
C12 C17 H17B 109.5 .
C12 C17 H17C 109.5 .
H17A C17 H17B 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C12 C16 Sc1 74.08(14) .
C12 C16 C21 127.0(3) .
C15 C16 Sc1 73.57(15) .
C15 C16 C12 107.7(3) .
C15 C16 C21 124.7(3) .
C21 C16 Sc1 125.1(2) .
C1 C2 H2A 109.9 .
C1 C2 H2B 109.9 .
C1 C2 C3 108.9(2) .
H2A C2 H2B 108.3 .
C3 C2 H2A 109.9 .
C3 C2 H2B 109.9 .
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 .
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 .
N003 C6 H6 108.4 .
N003 C6 C7 111.3(2) .
N003 C6 C8 110.1(2) .
C7 C6 H6 108.4 .
C7 C6 C8 110.0(3) .
C8 C6 H6 108.4 .
C14 C19 H19A 109.5 .
C14 C19 H19B 109.5 .
C14 C19 H19C 109.5 .
H19A C19 H19B 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
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 .
C16 C21 H21A 109.5 .
C16 C21 H21B 109.5 .
C16 C21 H21C 109.5 .
H21A C21 H21B 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C15 C20 H20A 109.5 .
C15 C20 H20B 109.5 .
C15 C20 H20C 109.5 .
H20A C20 H20B 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C2 C3 H3AA 109.4 .
C2 C3 H3AB 109.4 .
C2 C3 H3BC 110.2 .
C2 C3 H3BD 110.2 .
C2 C3 C00O 111.0(5) .
C2 C3 C4 107.6(7) .
H3AA C3 H3AB 108.0 .
H3BC C3 H3BD 108.5 .
C00O C3 H3AA 109.4 .
C00O C3 H3AB 109.4 .
C4 C3 H3BC 110.2 .
C4 C3 H3BD 110.2 .
C3 C00O H00A 110.5 .
C3 C00O H00B 110.5 .
H00A C00O H00B 108.7 .
C00P C00O C3 106.0(10) .
C00P C00O H00A 110.5 .
C00P C00O H00B 110.5 .
C00O C00P H00C 109.5 .
C00O C00P H00D 109.5 .
C00O C00P H00E 109.5 .
H00C C00P H00D 109.5 .
H00C C00P H00E 109.5 .
H00D C00P H00E 109.5 .
H5A C5 H5B 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
C4 C5 H5C 109.5 .
C3 C4 H4A 111.9 .
C3 C4 H4B 111.9 .
C5 C4 C3 99.5(16) .
C5 C4 H4A 111.9 .
C5 C4 H4B 111.9 .
H4A C4 H4B 109.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Sc1 2.9589(4) .
I1 Sc1 2.9880(5) 3_666
Sc1 N003 2.163(2) .
Sc1 N004 2.168(2) .
Sc1 C13 2.495(2) .
Sc1 C1 2.581(2) .
Sc1 C14 2.506(3) .
Sc1 C12 2.501(2) .
Sc1 C15 2.487(3) .
Sc1 C16 2.486(3) .
N003 C1 1.339(3) .
N003 C6 1.477(3) .
N004 C1 1.337(3) .
N004 C9 1.473(3) .
C13 C14 1.422(3) .
C13 C18 1.507(3) .
C13 C12 1.420(4) .
C1 C2 1.517(3) .
C14 C15 1.422(4) .
C14 C19 1.501(4) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C12 C17 1.501(4) .
C12 C16 1.418(4) .
C9 H9 0.9800 .
C9 C11 1.516(4) .
C9 C10 1.526(4) .
C15 C16 1.410(5) .
C15 C20 1.511(4) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C16 C21 1.511(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.548(5) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C6 H6 0.9800 .
C6 C7 1.506(5) .
C6 C8 1.519(4) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C3 H3AA 0.9700 .
C3 H3AB 0.9700 .
C3 H3BC 0.9700 .
C3 H3BD 0.9700 .
C3 C00O 1.607(11) .
C3 C4 1.578(17) .
C00O H00A 0.9700 .
C00O H00B 0.9700 .
C00O C00P 1.425(16) .
C00P H00C 0.9600 .
C00P H00D 0.9600 .
C00P H00E 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C5 C4 1.50(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
