#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:34:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178571 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/81/4068199.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_4068199
loop_
_publ_author_name
'LeBlanc, Francis A.'
'Berkefeld, Andreas'
'Piers, Warren E.'
'Parvez, Masood'
_publ_section_title
;
 Reactivity of Scandium β-Diketiminate Alkyl Complexes with Carbon
 Dioxide
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              810
_journal_paper_doi               10.1021/om2012002
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C82 H124 N4 O4 Sc2'
_chemical_formula_weight         1319.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3142(4)
_cell_length_b                   10.5973(2)
_cell_length_c                   33.2471(5)
_cell_measurement_reflns_used    36715
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      2.7
_cell_volume                     7969.9(2)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT & XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       ' ω and φ '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36715
_diffrn_reflns_theta_full        68.1
_diffrn_reflns_theta_max         68.10
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.7347
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+6.46P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                6758
_reflns_number_total             7163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2012002_si_002.cif
_cod_data_source_block           Compound_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4068199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sc1 Sc 0.987500(12) 0.29056(3) 0.673865(8) 0.02301(10) Uani 1 1 d . .
O1 O 1.05216(5) 0.21558(12) 0.72153(4) 0.0397(3) Uani 1 1 d . .
O2 O 1.06889(5) 0.23287(12) 0.78957(3) 0.0347(3) Uani 1 1 d . .
N1 N 0.93694(5) 0.18984(12) 0.61927(4) 0.0243(3) Uani 1 1 d . .
N2 N 1.05840(5) 0.31451(11) 0.64159(4) 0.0226(3) Uani 1 1 d . .
C1 C 0.86249(10) 0.0596(2) 0.53943(6) 0.0548(6) Uani 1 1 d . .
H1A H 0.8822 -0.0113 0.5561 0.082 Uiso 1 1 calc R .
H1B H 0.8457 0.0310 0.5110 0.082 Uiso 1 1 calc R .
H1C H 0.8308 0.0918 0.5513 0.082 Uiso 1 1 calc R .
C2 C 0.90771(8) 0.1653(2) 0.53916(5) 0.0435(4) Uani 1 1 d . .
C3 C 0.94320(7) 0.22018(15) 0.58190(5) 0.0274(3) Uani 1 1 d . .
C4 C 0.98670(7) 0.30760(15) 0.57647(5) 0.0280(3) Uani 1 1 d . .
H4 H 0.9763 0.3504 0.5506 0.034 Uiso 1 1 calc R .
C5 C 1.04158(6) 0.34420(14) 0.60111(4) 0.0241(3) Uani 1 1 d . .
C6 C 1.07705(7) 0.43105(16) 0.57740(5) 0.0310(3) Uani 1 1 d . .
C7 C 1.14376(8) 0.4456(2) 0.59593(5) 0.0430(4) Uani 1 1 d . .
H7A H 1.1630 0.3633 0.5965 0.065 Uiso 1 1 calc R .
H7B H 1.1505 0.4786 0.6242 0.065 Uiso 1 1 calc R .
H7C H 1.1603 0.5043 0.5789 0.065 Uiso 1 1 calc R .
C8 C 0.87449(10) 0.2733(3) 0.51278(7) 0.0665(7) Uani 1 1 d . .
H8A H 0.9029 0.3367 0.5083 0.100 Uiso 1 1 calc R .
H8B H 0.8470 0.3122 0.5272 0.100 Uiso 1 1 calc R .
H8C H 0.8524 0.2401 0.4860 0.100 Uiso 1 1 calc R .
C9 C 0.95362(11) 0.1080(3) 0.51774(7) 0.0693(8) Uani 1 1 d . .
H9A H 0.9781 0.0465 0.5363 0.104 Uiso 1 1 calc R .
H9B H 0.9788 0.1752 0.5113 0.104 Uiso 1 1 calc R .
H9C H 0.9331 0.0658 0.4920 0.104 Uiso 1 1 calc R .
C10 C 1.04859(9) 0.56188(18) 0.57694(6) 0.0456(4) Uani 1 1 d . .
H10A H 1.0531 0.5913 0.6055 0.068 Uiso 1 1 calc R .
H10B H 1.0065 0.5565 0.5631 0.068 Uiso 1 1 calc R .
H10C H 1.0681 0.6213 0.5620 0.068 Uiso 1 1 calc R .
C11 C 1.07158(8) 0.3869(2) 0.53242(5) 0.0410(4) Uani 1 1 d . .
H11A H 1.0824 0.2976 0.5324 0.062 Uiso 1 1 calc R .
H11B H 1.0982 0.4369 0.5200 0.062 Uiso 1 1 calc R .
H11C H 1.0307 0.3983 0.5163 0.062 Uiso 1 1 calc R .
C12 C 0.95497(8) 0.48710(17) 0.66554(6) 0.0403(4) Uani 1 1 d . .
H12A H 0.9240 0.4936 0.6398 0.060 Uiso 0.50 1 calc PR .
H12B H 0.9877 0.5435 0.6641 0.060 Uiso 0.50 1 calc PR .
H12C H 0.9388 0.5113 0.6890 0.060 Uiso 0.50 1 calc PR .
H12D H 0.9764 0.5387 0.6888 0.060 Uiso 0.50 1 calc PR .
H12E H 0.9126 0.4887 0.6645 0.060 Uiso 0.50 1 calc PR .
H12F H 0.9615 0.5210 0.6396 0.060 Uiso 0.50 1 calc PR .
C13 C 0.89219(7) 0.10353(16) 0.62632(5) 0.0293(3) Uani 1 1 d . .
C14 C 0.83441(7) 0.14803(19) 0.62363(5) 0.0376(4) Uani 1 1 d . .
C15 C 0.79264(8) 0.0619(2) 0.63061(6) 0.0497(5) Uani 1 1 d . .
H15 H 0.7533 0.0896 0.6286 0.060 Uiso 1 1 calc R .
C16 C 0.80699(10) -0.0620(2) 0.64033(6) 0.0567(6) Uani 1 1 d . .
H16 H 0.7774 -0.1196 0.6439 0.068 Uiso 1 1 calc R .
C17 C 0.86409(10) -0.1024(2) 0.64493(6) 0.0524(5) Uani 1 1 d . .
H17 H 0.8740 -0.1875 0.6525 0.063 Uiso 1 1 calc R .
C18 C 0.90812(8) -0.01992(17) 0.63869(5) 0.0388(4) Uani 1 1 d . .
C19 C 0.81575(8) 0.2839(2) 0.61378(6) 0.0467(5) Uani 1 1 d . .
H19 H 0.8490 0.3295 0.6060 0.056 Uiso 1 1 calc R .
C20 C 0.76034(9) 0.2953(3) 0.57749(8) 0.0674(7) Uani 1 1 d . .
H20A H 0.7537 0.3842 0.5696 0.101 Uiso 1 1 calc R .
H20B H 0.7259 0.2623 0.5861 0.101 Uiso 1 1 calc R .
H20C H 0.7663 0.2466 0.5538 0.101 Uiso 1 1 calc R .
C21 C 0.80313(10) 0.3490(3) 0.65204(7) 0.0622(6) Uani 1 1 d . .
H21A H 0.7942 0.4383 0.6459 0.093 Uiso 1 1 calc R .
H21B H 0.8379 0.3419 0.6754 0.093 Uiso 1 1 calc R .
H21C H 0.7692 0.3083 0.6593 0.093 Uiso 1 1 calc R .
C22 C 0.97109(10) -0.06829(17) 0.64568(7) 0.0496(5) Uani 1 1 d . .
H22 H 0.9964 0.0039 0.6412 0.060 Uiso 1 1 calc R .
C23 C 0.99428(12) -0.1137(3) 0.69033(9) 0.0717(7) Uani 1 1 d . .
H23A H 1.0351 -0.1434 0.6942 0.108 Uiso 1 1 calc R .
H23B H 0.9694 -0.1828 0.6959 0.108 Uiso 1 1 calc R .
H23C H 0.9932 -0.0438 0.7094 0.108 Uiso 1 1 calc R .
C24 C 0.97694(14) -0.1724(3) 0.61524(11) 0.0813(8) Uani 1 1 d . .
H24A H 1.0175 -0.2050 0.6223 0.122 Uiso 1 1 calc R .
H24B H 0.9677 -0.1382 0.5870 0.122 Uiso 1 1 calc R .
H24C H 0.9494 -0.2409 0.6169 0.122 Uiso 1 1 calc R .
C25 C 1.11938(7) 0.30662(15) 0.66395(5) 0.0271(3) Uani 1 1 d . .
C26 C 1.14498(7) 0.39887(16) 0.69334(5) 0.0343(4) Uani 1 1 d . .
C27 C 1.20290(8) 0.3806(2) 0.71639(6) 0.0459(5) Uani 1 1 d . .
H27 H 1.2202 0.4413 0.7367 0.055 Uiso 1 1 calc R .
C28 C 1.23564(8) 0.2772(2) 0.71049(6) 0.0502(5) Uani 1 1 d . .
H28 H 1.2752 0.2676 0.7263 0.060 Uiso 1 1 calc R .
C29 C 1.21071(8) 0.1880(2) 0.68159(6) 0.0446(5) Uani 1 1 d . .
H29 H 1.2335 0.1171 0.6774 0.054 Uiso 1 1 calc R .
C30 C 1.15262(7) 0.19941(16) 0.65825(5) 0.0341(4) Uani 1 1 d . .
C31 C 1.11348(8) 0.51961(17) 0.69944(5) 0.0385(4) Uani 1 1 d . .
H31 H 1.0743 0.5200 0.6788 0.046 Uiso 1 1 calc R .
C32 C 1.14729(11) 0.6382(2) 0.69181(7) 0.0563(5) Uani 1 1 d . .
H32A H 1.1256 0.7136 0.6966 0.084 Uiso 1 1 calc R .
H32B H 1.1512 0.6382 0.6631 0.084 Uiso 1 1 calc R .
H32C H 1.1867 0.6383 0.7108 0.084 Uiso 1 1 calc R .
C33 C 1.10175(12) 0.5285(2) 0.74280(6) 0.0574(6) Uani 1 1 d . .
H33A H 1.0814 0.6079 0.7453 0.086 Uiso 1 1 calc R .
H33B H 1.1394 0.5257 0.7637 0.086 Uiso 1 1 calc R .
H33C H 1.0769 0.4574 0.7470 0.086 Uiso 1 1 calc R .
C34 C 1.12710(9) 0.09512(18) 0.62768(6) 0.0450(4) Uani 1 1 d . .
H34 H 1.0843 0.1141 0.6157 0.054 Uiso 1 1 calc R .
C35 C 1.13139(11) -0.0328(2) 0.64898(8) 0.0600(6) Uani 1 1 d . .
H35A H 1.1120 -0.0968 0.6290 0.090 Uiso 1 1 calc R .
H35B H 1.1118 -0.0288 0.6719 0.090 Uiso 1 1 calc R .
H35C H 1.1731 -0.0552 0.6597 0.090 Uiso 1 1 calc R .
C36 C 1.15793(14) 0.0879(3) 0.59186(7) 0.0703(7) Uani 1 1 d . .
H36A H 1.1406 0.0192 0.5731 0.105 Uiso 1 1 calc R .
H36B H 1.2002 0.0718 0.6030 0.105 Uiso 1 1 calc R .
H36C H 1.1527 0.1679 0.5766 0.105 Uiso 1 1 calc R .
C37 C 1.07988(7) 0.18654(16) 0.75763(5) 0.0310(3) Uani 1 1 d . .
C38 C 1.12934(9) 0.0938(2) 0.76232(6) 0.0514(5) Uani 1 1 d . .
H38A H 1.1521 0.1120 0.7418 0.077 Uiso 1 1 calc R .
H38B H 1.1132 0.0082 0.7580 0.077 Uiso 1 1 calc R .
H38C H 1.1552 0.1005 0.7903 0.077 Uiso 1 1 calc R .
C39 C 0.7471(4) 0.6728(9) 0.4695(3) 0.104(3) Uani 0.650(8) 1 d P 1
H39 H 0.7533 0.6070 0.4516 0.124 Uiso 0.650(8) 1 calc PR 1
C40 C 0.7785(5) 0.6671(15) 0.5072(3) 0.188(8) Uani 0.650(8) 1 d P 1
H40 H 0.8012 0.5918 0.5122 0.225 Uiso 0.650(8) 1 calc PR 1
C41 C 0.7885(13) 0.750(4) 0.5455(9) 0.214(7) Uani 0.650(8) 1 d P 1
H41 H 0.8144 0.7430 0.5723 0.256 Uiso 0.650(8) 1 calc PR 1
C39' C 0.7760(6) 0.5993(15) 0.4922(5) 0.104(3) Uani 0.350(8) 1 d P 2
H39' H 0.7652 0.5594 0.4659 0.124 Uiso 0.350(8) 1 calc PR 2
C40' C 0.8045(12) 0.620(4) 0.5329(6) 0.188(8) Uani 0.350(8) 1 d P 2
H40' H 0.8338 0.5721 0.5517 0.225 Uiso 0.350(8) 1 calc PR 2
C41' C 0.777(3) 0.729(7) 0.5373(17) 0.214(7) Uani 0.350(8) 1 d P 2
H41' H 0.7672 0.8026 0.5503 0.256 Uiso 0.350(8) 1 calc PR 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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'
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
O1 Sc1 O2 83.45(5) . 2_756
O1 Sc1 N1 126.57(5) . .
O2 Sc1 N1 92.95(5) 2_756 .
O1 Sc1 N2 85.60(5) . .
O2 Sc1 N2 167.18(5) 2_756 .
N1 Sc1 N2 88.22(5) . .
O1 Sc1 C12 128.58(7) . .
O2 Sc1 C12 95.94(6) 2_756 .
N1 Sc1 C12 104.84(6) . .
N2 Sc1 C12 96.09(6) . .
C37 O1 Sc1 159.96(12) . .
C37 O2 Sc1 153.72(11) . 2_756
C3 N1 C13 123.49(12) . .
C3 N1 Sc1 120.00(10) . .
C13 N1 Sc1 116.00(9) . .
C5 N2 C25 122.89(12) . .
C5 N2 Sc1 116.44(9) . .
C25 N2 Sc1 120.54(9) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C8 C2 C1 107.13(17) . .
C8 C2 C9 109.89(19) . .
C1 C2 C9 105.55(18) . .
C8 C2 C3 108.86(17) . .
C1 C2 C3 118.35(14) . .
C9 C2 C3 106.87(15) . .
N1 C3 C4 121.51(14) . .
N1 C3 C2 127.18(14) . .
C4 C3 C2 111.28(13) . .
C5 C4 C3 133.55(14) . .
C5 C4 H4 113.2 . .
C3 C4 H4 113.2 . .
N2 C5 C4 121.72(13) . .
N2 C5 C6 125.31(13) . .
C4 C5 C6 112.77(12) . .
C10 C6 C7 107.84(15) . .
C10 C6 C11 109.27(14) . .
C7 C6 C11 104.92(14) . .
C10 C6 C5 104.78(13) . .
C7 C6 C5 117.55(13) . .
C11 C6 C5 112.27(13) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C2 C9 H9A 109.5 . .
C2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 H10A 109.5 . .
C6 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C6 C11 H11A 109.5 . .
C6 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C6 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Sc1 C12 H12A 109.5 . .
Sc1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Sc1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Sc1 C12 H12D 109.5 . .
H12A C12 H12D 141.1 . .
H12B C12 H12D 56.3 . .
H12C C12 H12D 56.3 . .
Sc1 C12 H12E 109.5 . .
H12A C12 H12E 56.3 . .
H12B C12 H12E 141.1 . .
H12C C12 H12E 56.3 . .
H12D C12 H12E 109.5 . .
Sc1 C12 H12F 109.5 . .
H12A C12 H12F 56.3 . .
H12B C12 H12F 56.3 . .
H12C C12 H12F 141.1 . .
H12D C12 H12F 109.5 . .
H12E C12 H12F 109.5 . .
C18 C13 C14 120.98(15) . .
C18 C13 N1 119.29(14) . .
C14 C13 N1 119.56(15) . .
C15 C14 C13 117.76(19) . .
C15 C14 C19 118.81(17) . .
C13 C14 C19 123.44(16) . .
C16 C15 C14 121.64(19) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C17 C16 C15 119.92(18) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 121.0(2) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C13 C18 C17 118.44(18) . .
C13 C18 C22 122.70(15) . .
C17 C18 C22 118.85(18) . .
C14 C19 C21 110.47(18) . .
C14 C19 C20 112.63(18) . .
C21 C19 C20 108.67(17) . .
C14 C19 H19 108.3 . .
C21 C19 H19 108.3 . .
C20 C19 H19 108.3 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C18 C22 C24 112.4(2) . .
C18 C22 C23 110.87(19) . .
C24 C22 C23 110.4(2) . .
C18 C22 H22 107.6 . .
C24 C22 H22 107.6 . .
C23 C22 H22 107.6 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C30 119.80(15) . .
C26 C25 N2 121.19(14) . .
C30 C25 N2 118.86(14) . .
C27 C26 C25 118.41(17) . .
C27 C26 C31 118.70(16) . .
C25 C26 C31 122.82(15) . .
C28 C27 C26 121.90(18) . .
C28 C27 H27 119.1 . .
C26 C27 H27 119.1 . .
C29 C28 C27 119.52(17) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 121.30(19) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C29 C30 C25 119.05(17) . .
C29 C30 C34 118.62(16) . .
C25 C30 C34 122.33(15) . .
C26 C31 C33 112.36(15) . .
C26 C31 C32 112.59(16) . .
C33 C31 C32 108.69(16) . .
C26 C31 H31 107.7 . .
C33 C31 H31 107.7 . .
C32 C31 H31 107.7 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C30 111.42(17) . .
C35 C34 C36 109.03(17) . .
C30 C34 C36 111.95(19) . .
C35 C34 H34 108.1 . .
C30 C34 H34 108.1 . .
C36 C34 H34 108.1 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O2 C37 O1 123.45(16) . .
O2 C37 C38 118.74(14) . .
O1 C37 C38 117.80(15) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C41 C39 C40 128.0(12) 7_666 .
C41 C39 H39 116.0 7_666 .
C40 C39 H39 116.0 . .
C39 C40 C41 136(2) . .
C39 C40 C39 100.6(11) . 7_666
C39 C40 H40 111.9 . .
C41 C40 H40 111.9 . .
C39 C41 C40 96(2) 7_666 .
C39 C41 H41 132.2 7_666 .
C40 C41 H41 132.2 . .
C40' C39' H39' 159.4 . .
C41' C39' H39' 159.4 . .
C41' C40' C39' 97(4) . .
C41' C40' H40' 131.7 . .
C39' C40' H40' 131.7 . .
C40' C41' H41' 158.9 . .
C39' C41' H41' 158.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 O1 2.0635(12) .
Sc1 O2 2.0864(11) 2_756
Sc1 N1 2.1879(12) .
Sc1 N2 2.1925(12) .
Sc1 C12 2.2109(18) .
O1 C37 1.256(2) .
O2 C37 1.252(2) .
O2 Sc1 2.0864(11) 2_756
N1 C3 1.325(2) .
N1 C13 1.4485(19) .
N2 C5 1.3447(19) .
N2 C25 1.4386(19) .
C1 C2 1.540(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C8 1.533(3) .
C2 C9 1.546(3) .
C2 C3 1.572(2) .
C3 C4 1.417(2) .
C4 C5 1.397(2) .
C4 H4 0.9500 .
C5 C6 1.571(2) .
C6 C10 1.536(3) .
C6 C7 1.536(2) .
C6 C11 1.542(2) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C12 H12D 0.9800 .
C12 H12E 0.9800 .
C12 H12F 0.9800 .
C13 C18 1.395(3) .
C13 C14 1.410(2) .
C14 C15 1.395(3) .
C14 C19 1.517(3) .
C15 C16 1.374(4) .
C15 H15 0.9500 .
C16 C17 1.371(3) .
C16 H16 0.9500 .
C17 C18 1.401(3) .
C17 H17 0.9500 .
C18 C22 1.519(3) .
C19 C21 1.537(3) .
C19 C20 1.544(3) .
C19 H19 1.0000 .
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 C24 1.526(3) .
C22 C23 1.529(3) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.409(2) .
C25 C30 1.414(2) .
C26 C27 1.395(3) .
C26 C31 1.513(3) .
C27 C28 1.377(3) .
C27 H27 0.9500 .
C28 C29 1.373(3) .
C28 H28 0.9500 .
C29 C30 1.394(2) .
C29 H29 0.9500 .
C30 C34 1.522(3) .
C31 C33 1.534(3) .
C31 C32 1.537(3) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.521(3) .
C34 C36 1.535(3) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.494(2) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C41 1.18(5) 7_666
C39 C40 1.290(15) .
C39 C40 2.015(16) 7_666
C39 H39 0.9500 .
C40 C41 1.521(18) .
C40 C39 2.015(16) 7_666
C40 H40 0.9500 .
C41 C39 1.18(5) 7_666
C41 H41 0.9500 .
C39' C40' 1.37(2) .
C39' C41' 2.03(4) .
C39' H39' 0.9500 .
C40' C41' 1.35(9) .
C40' H40' 0.9500 .
C41' H41' 0.9500 .
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
O2 Sc1 O1 C37 -37.4(4) 2_756 .
N1 Sc1 O1 C37 -126.2(4) . .
N2 Sc1 O1 C37 149.3(4) . .
C12 Sc1 O1 C37 55.0(4) . .
O1 Sc1 N1 C3 -114.62(11) . .
O2 Sc1 N1 C3 161.34(12) 2_756 .
N2 Sc1 N1 C3 -31.43(12) . .
C12 Sc1 N1 C3 64.40(13) . .
O1 Sc1 N1 C13 73.28(12) . .
O2 Sc1 N1 C13 -10.75(11) 2_756 .
N2 Sc1 N1 C13 156.47(11) . .
C12 Sc1 N1 C13 -107.70(11) . .
O1 Sc1 N2 C5 168.40(11) . .
O2 Sc1 N2 C5 137.01(19) 2_756 .
N1 Sc1 N2 C5 41.51(11) . .
C12 Sc1 N2 C5 -63.23(12) . .
O1 Sc1 N2 C25 -15.58(11) . .
O2 Sc1 N2 C25 -47.0(3) 2_756 .
N1 Sc1 N2 C25 -142.48(11) . .
C12 Sc1 N2 C25 112.79(12) . .
C13 N1 C3 C4 178.37(14) . .
Sc1 N1 C3 C4 6.9(2) . .
C13 N1 C3 C2 -4.0(3) . .
Sc1 N1 C3 C2 -175.46(14) . .
C8 C2 C3 N1 119.14(19) . .
C1 C2 C3 N1 -3.4(3) . .
C9 C2 C3 N1 -122.2(2) . .
C8 C2 C3 C4 -63.01(19) . .
C1 C2 C3 C4 174.44(18) . .
C9 C2 C3 C4 55.6(2) . .
N1 C3 C4 C5 27.2(3) . .
C2 C3 C4 C5 -150.79(18) . .
C25 N2 C5 C4 155.87(15) . .
Sc1 N2 C5 C4 -28.22(18) . .
C25 N2 C5 C6 -29.8(2) . .
Sc1 N2 C5 C6 146.16(12) . .
C3 C4 C5 N2 -13.9(3) . .
C3 C4 C5 C6 171.06(17) . .
N2 C5 C6 C10 -96.86(17) . .
C4 C5 C6 C10 77.95(17) . .
N2 C5 C6 C7 22.8(2) . .
C4 C5 C6 C7 -162.38(15) . .
N2 C5 C6 C11 144.65(15) . .
C4 C5 C6 C11 -40.53(19) . .
C3 N1 C13 C18 102.10(18) . .
Sc1 N1 C13 C18 -86.11(15) . .
C3 N1 C13 C14 -82.68(19) . .
Sc1 N1 C13 C14 89.11(15) . .
C18 C13 C14 C15 -4.9(2) . .
N1 C13 C14 C15 179.98(14) . .
C18 C13 C14 C19 174.85(16) . .
N1 C13 C14 C19 -0.3(2) . .
C13 C14 C15 C16 0.8(3) . .
C19 C14 C15 C16 -178.92(17) . .
C14 C15 C16 C17 2.5(3) . .
C15 C16 C17 C18 -1.9(3) . .
C14 C13 C18 C17 5.5(2) . .
N1 C13 C18 C17 -179.35(15) . .
C14 C13 C18 C22 -174.44(16) . .
N1 C13 C18 C22 0.7(2) . .
C16 C17 C18 C13 -2.1(3) . .
C16 C17 C18 C22 177.86(19) . .
C15 C14 C19 C21 69.0(2) . .
C13 C14 C19 C21 -110.72(19) . .
C15 C14 C19 C20 -52.7(2) . .
C13 C14 C19 C20 127.56(19) . .
C13 C18 C22 C24 -115.7(2) . .
C17 C18 C22 C24 64.4(3) . .
C13 C18 C22 C23 120.2(2) . .
C17 C18 C22 C23 -59.8(2) . .
C5 N2 C25 C26 108.04(17) . .
Sc1 N2 C25 C26 -67.71(16) . .
C5 N2 C25 C30 -76.49(18) . .
Sc1 N2 C25 C30 107.76(14) . .
C30 C25 C26 C27 -0.5(2) . .
N2 C25 C26 C27 174.92(14) . .
C30 C25 C26 C31 176.37(14) . .
N2 C25 C26 C31 -8.2(2) . .
C25 C26 C27 C28 1.4(3) . .
C31 C26 C27 C28 -175.57(17) . .
C26 C27 C28 C29 -0.9(3) . .
C27 C28 C29 C30 -0.5(3) . .
C28 C29 C30 C25 1.4(3) . .
C28 C29 C30 C34 -178.14(17) . .
C26 C25 C30 C29 -0.9(2) . .
N2 C25 C30 C29 -176.41(14) . .
C26 C25 C30 C34 178.66(15) . .
N2 C25 C30 C34 3.1(2) . .
C27 C26 C31 C33 -66.7(2) . .
C25 C26 C31 C33 116.46(18) . .
C27 C26 C31 C32 56.5(2) . .
C25 C26 C31 C32 -120.41(18) . .
C29 C30 C34 C35 56.0(2) . .
C25 C30 C34 C35 -123.55(18) . .
C29 C30 C34 C36 -66.4(2) . .
C25 C30 C34 C36 114.06(19) . .
Sc1 O2 C37 O1 45.2(4) 2_756 .
Sc1 O2 C37 C38 -136.2(2) 2_756 .
Sc1 O1 C37 O2 -12.9(5) . .
Sc1 O1 C37 C38 168.5(3) . .
C41 C39 C40 C41 -6(3) 7_666 .
C40 C39 C40 C41 -2.6(13) 7_666 .
C41 C39 C40 C39 -3.0(15) 7_666 7_666
C40 C39 C40 C39 0.000(1) 7_666 7_666
C39 C40 C41 C39 4(2) . 7_666
