#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:59:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179998 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/92/7029236.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_7029236
loop_
_publ_author_name
'Arnold, Polly L.'
'Marr, Isobel A.'
'Zlatogorsky, Sergey'
'Bellabarba, Ronan'
'Tooze, Robert P.'
_publ_section_title
;
 Activation of carbon dioxide and carbon disulfide by a scandium
 N-heterocyclic carbene complex.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              34
_journal_page_last               37
_journal_paper_doi               10.1039/c3dt52762j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C74 H114 N12 O6 S4 Sc2'
_chemical_formula_weight         1485.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.109(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   24.272(5)
_cell_length_b                   15.167(5)
_cell_length_c                   24.651(5)
_cell_measurement_reflns_used    16186
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.4320
_cell_measurement_theta_min      3.4600
_cell_volume                     8673(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    ortep
_computing_publication_material  mercury
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71477
_diffrn_reflns_theta_full        76.57
_diffrn_reflns_theta_max         76.57
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.2283
_exptl_crystal_size_mid          0.1232
_exptl_crystal_size_min          0.0862
_refine_diff_density_max         2.186
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.483
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         17775
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.1314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3421
_refine_ls_wR_factor_ref         0.3747
_reflns_number_gt                13679
_reflns_number_total             17775
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt52762j.txt
_cod_data_source_block           po3005_refinalized
_cod_database_code               7029236
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.8458(5) 0.5882(7) 0.5321(5) 0.066(2) Uani 1 1 d .
H8A H 0.8144 0.5470 0.5311 0.099 Uiso 1 1 calc R
H8B H 0.8749 0.5851 0.5693 0.099 Uiso 1 1 calc R
H8C H 0.8635 0.5725 0.5025 0.099 Uiso 1 1 calc R
C2 C 0.8673(4) 0.7501(7) 0.5232(4) 0.061(2) Uani 1 1 d .
H9A H 0.8492 0.8084 0.5162 0.091 Uiso 1 1 calc R
H9B H 0.8857 0.7370 0.4936 0.091 Uiso 1 1 calc R
H9C H 0.8965 0.7497 0.5604 0.091 Uiso 1 1 calc R
C3 C 0.8220(3) 0.6812(6) 0.5221(4) 0.0507(19) Uani 1 1 d .
H7 H 0.7932 0.6828 0.4835 0.061 Uiso 1 1 calc R
C4 C 0.8171(3) 0.7094(5) 0.6225(3) 0.0428(16) Uani 1 1 d .
H6 H 0.8568 0.7021 0.6423 0.051 Uiso 1 1 calc R
C5 C 0.7741(4) 0.7287(4) 0.6454(3) 0.0433(16) Uani 1 1 d .
H5 H 0.7783 0.7372 0.6846 0.052 Uiso 1 1 calc R
C6 C 0.7350(3) 0.7192(4) 0.5530(3) 0.0405(15) Uani 1 1 d .
C7 C 0.6662(3) 0.7545(5) 0.6080(4) 0.0442(17) Uani 1 1 d .
H4A H 0.6385 0.7610 0.5696 0.053 Uiso 1 1 calc R
H4B H 0.6681 0.8116 0.6279 0.053 Uiso 1 1 calc R
C8 C 0.6440(4) 0.6831(5) 0.6408(4) 0.0490(18) Uani 1 1 d .
C9 C 0.6400(4) 0.5937(6) 0.6096(4) 0.059(2) Uani 1 1 d .
H3A H 0.6257 0.5484 0.6304 0.089 Uiso 1 1 calc R
H3B H 0.6783 0.5768 0.6075 0.089 Uiso 1 1 calc R
H3C H 0.6136 0.5992 0.5711 0.089 Uiso 1 1 calc R
C10 C 0.5833(4) 0.7136(8) 0.6400(5) 0.069(3) Uani 1 1 d .
H2A H 0.5665 0.6706 0.6602 0.103 Uiso 1 1 calc R
H2B H 0.5589 0.7186 0.6006 0.103 Uiso 1 1 calc R
H2C H 0.5859 0.7712 0.6587 0.103 Uiso 1 1 calc R
C11 C 0.6927(3) 0.7205(5) 0.4950(3) 0.0414(15) Uani 1 1 d .
C12 C 0.8512(6) 0.6132(7) 0.9298(5) 0.083(3) Uani 1 1 d .
H19A H 0.8245 0.6592 0.9342 0.124 Uiso 1 1 calc R
H19B H 0.8897 0.6384 0.9362 0.124 Uiso 1 1 calc R
H19C H 0.8527 0.5661 0.9574 0.124 Uiso 1 1 calc R
C13 C 0.8709(4) 0.5034(6) 0.8612(4) 0.061(2) Uani 1 1 d .
H18A H 0.8566 0.4805 0.8224 0.091 Uiso 1 1 calc R
H18B H 0.8726 0.4554 0.8883 0.091 Uiso 1 1 calc R
H18C H 0.9096 0.5280 0.8673 0.091 Uiso 1 1 calc R
C14 C 0.8304(4) 0.5755(5) 0.8700(4) 0.0518(19) Uani 1 1 d .
H17 H 0.8284 0.6239 0.8420 0.062 Uiso 1 1 calc R
C15 C 0.7582(5) 0.4661(5) 0.8904(4) 0.060(2) Uani 1 1 d .
H16 H 0.7843 0.4332 0.9196 0.072 Uiso 1 1 calc R
C16 C 0.7014(5) 0.4535(5) 0.8700(5) 0.068(3) Uani 1 1 d .
H15 H 0.6792 0.4101 0.8820 0.082 Uiso 1 1 calc R
C17 C 0.7246(4) 0.5707(4) 0.8223(4) 0.0456(17) Uani 1 1 d .
C18 C 0.6212(5) 0.5318(6) 0.7958(5) 0.065(2) Uani 1 1 d .
H14A H 0.5976 0.4819 0.8022 0.078 Uiso 1 1 calc R
H14B H 0.6177 0.5337 0.7547 0.078 Uiso 1 1 calc R
C19 C 0.5974(4) 0.6192(5) 0.8130(5) 0.061(2) Uani 1 1 d .
C20 C 0.6024(6) 0.6198(7) 0.8763(5) 0.079(3) Uani 1 1 d .
H13A H 0.6430 0.6135 0.8984 0.118 Uiso 1 1 calc R
H13B H 0.5802 0.5707 0.8849 0.118 Uiso 1 1 calc R
H13C H 0.5874 0.6756 0.8861 0.118 Uiso 1 1 calc R
C21 C 0.5350(5) 0.6289(7) 0.7787(6) 0.081(3) Uani 1 1 d .
H12A H 0.5319 0.6285 0.7382 0.121 Uiso 1 1 calc R
H12B H 0.5199 0.6847 0.7884 0.121 Uiso 1 1 calc R
H12C H 0.5126 0.5798 0.7872 0.121 Uiso 1 1 calc R
C22 C 0.5659(6) 0.8862(8) 0.8364(7) 0.096(4) Uani 1 1 d .
H29A H 0.5974 0.8594 0.8663 0.144 Uiso 1 1 calc R
H29B H 0.5296 0.8566 0.8348 0.144 Uiso 1 1 calc R
H29C H 0.5630 0.9489 0.8448 0.144 Uiso 1 1 calc R
C23 C 0.5295(5) 0.9186(8) 0.7328(7) 0.087(4) Uani 1 1 d .
H28A H 0.5380 0.9113 0.6965 0.130 Uiso 1 1 calc R
H28B H 0.5268 0.9815 0.7406 0.130 Uiso 1 1 calc R
H28C H 0.4928 0.8897 0.7307 0.130 Uiso 1 1 calc R
C24 C 0.5777(4) 0.8767(6) 0.7803(5) 0.067(3) Uani 1 1 d .
H27 H 0.5784 0.8123 0.7719 0.081 Uiso 1 1 calc R
C25 C 0.6503(5) 1.0003(5) 0.7941(5) 0.066(3) Uani 1 1 d .
H26 H 0.6275 1.0460 0.8029 0.080 Uiso 1 1 calc R
C26 C 0.7039(4) 1.0084(5) 0.7914(4) 0.057(2) Uani 1 1 d .
H25 H 0.7261 1.0611 0.7964 0.068 Uiso 1 1 calc R
C27 C 0.6777(3) 0.8645(4) 0.7737(4) 0.0455(17) Uani 1 1 d .
C28 C 0.7784(4) 0.9057(5) 0.7757(4) 0.054(2) Uani 1 1 d .
H24A H 0.8025 0.9594 0.7846 0.065 Uiso 1 1 calc R
H24B H 0.7750 0.8889 0.7360 0.065 Uiso 1 1 calc R
C29 C 0.8087(4) 0.8313(5) 0.8151(5) 0.059(2) Uani 1 1 d .
C30 C 0.8133(6) 0.8520(7) 0.8763(5) 0.087(4) Uani 1 1 d .
H23A H 0.8329 0.8034 0.9006 0.131 Uiso 1 1 calc R
H23B H 0.7745 0.8594 0.8803 0.131 Uiso 1 1 calc R
H23C H 0.8353 0.9065 0.8877 0.131 Uiso 1 1 calc R
C31 C 0.8682(4) 0.8187(7) 0.8052(7) 0.090(4) Uani 1 1 d .
H22A H 0.8629 0.8059 0.7650 0.135 Uiso 1 1 calc R
H22B H 0.8885 0.7696 0.8284 0.135 Uiso 1 1 calc R
H22C H 0.8910 0.8728 0.8158 0.135 Uiso 1 1 calc R
C32 C 0.0349(5) 0.6369(10) 0.8394(6) 0.110(6) Uani 1 1 d .
H40A H 0.0337 0.5954 0.8086 0.165 Uiso 1 1 calc R
H40B H 0.0048 0.6216 0.8570 0.165 Uiso 1 1 calc R
H40C H 0.0727 0.6338 0.8680 0.165 Uiso 1 1 calc R
C33 C 0.0262(5) 0.7973(14) 0.8601(6) 0.122(7) Uani 1 1 d .
H39A H 0.0195 0.8556 0.8424 0.182 Uiso 1 1 calc R
H39B H 0.0640 0.7963 0.8889 0.182 Uiso 1 1 calc R
H39C H -0.0039 0.7844 0.8781 0.182 Uiso 1 1 calc R
C34 C 0.0249(4) 0.7291(9) 0.8158(4) 0.073(3) Uani 1 1 d .
H38 H -0.0139 0.7311 0.7869 0.088 Uiso 1 1 calc R
C35 C 0.1276(3) 0.7588(5) 0.8138(4) 0.0429(16) Uani 1 1 d .
H37 H 0.1462 0.7546 0.8534 0.051 Uiso 1 1 calc R
C36 C 0.1530(3) 0.7747(4) 0.7736(3) 0.0372(15) Uani 1 1 d .
H36 H 0.1930 0.7831 0.7792 0.045 Uiso 1 1 calc R
C37 C 0.0586(3) 0.7609(4) 0.7315(3) 0.0384(15) Uani 1 1 d .
C38 C 0.1182(3) 0.7975(5) 0.6664(3) 0.0431(16) Uani 1 1 d .
H35A H 0.1399 0.8535 0.6694 0.052 Uiso 1 1 calc R
H35B H 0.0800 0.8063 0.6383 0.052 Uiso 1 1 calc R
C39 C 0.1508(3) 0.7244(4) 0.6450(3) 0.0402(15) Uani 1 1 d .
C40 C 0.1177(4) 0.6376(5) 0.6392(4) 0.053(2) Uani 1 1 d .
H33A H 0.1387 0.5916 0.6256 0.079 Uiso 1 1 calc R
H33B H 0.0794 0.6450 0.6120 0.079 Uiso 1 1 calc R
H33C H 0.1137 0.6205 0.6762 0.079 Uiso 1 1 calc R
C41 C 0.1545(4) 0.7544(6) 0.5867(4) 0.0523(19) Uani 1 1 d .
H34A H 0.1758 0.8101 0.5908 0.078 Uiso 1 1 calc R
H34B H 0.1155 0.7630 0.5610 0.078 Uiso 1 1 calc R
H34C H 0.1744 0.7094 0.5710 0.078 Uiso 1 1 calc R
C42 C 0.0011(3) 0.7545(5) 0.6891(3) 0.0403(15) Uani 1 1 d .
C43 C 0.2429(5) 0.9573(7) 0.5375(4) 0.064(2) Uani 1 1 d .
H49A H 0.2048 0.9474 0.5426 0.097 Uiso 1 1 calc R
H49B H 0.2446 0.9289 0.5023 0.097 Uiso 1 1 calc R
H49C H 0.2495 1.0208 0.5353 0.097 Uiso 1 1 calc R
C44 C 0.3490(5) 0.9306(6) 0.5826(5) 0.064(2) Uani 1 1 d .
H50A H 0.3766 0.9039 0.6158 0.096 Uiso 1 1 calc R
H50B H 0.3573 0.9937 0.5813 0.096 Uiso 1 1 calc R
H50C H 0.3521 0.9020 0.5481 0.096 Uiso 1 1 calc R
C45 C 0.2884(4) 0.9187(5) 0.5868(4) 0.0510(19) Uani 1 1 d .
H48 H 0.2808 0.8541 0.5881 0.061 Uiso 1 1 calc R
C46 C 0.2925(4) 1.0467(5) 0.6547(4) 0.0513(19) Uani 1 1 d .
H47 H 0.2984 1.0931 0.6311 0.062 Uiso 1 1 calc R
C47 C 0.2894(4) 1.0548(4) 0.7078(4) 0.0466(17) Uani 1 1 d .
H46 H 0.2925 1.1077 0.7291 0.056 Uiso 1 1 calc R
C48 C 0.2781(3) 0.9086(4) 0.6840(3) 0.0354(14) Uani 1 1 d .
C49 C 0.2761(3) 0.9506(4) 0.7816(3) 0.0426(16) Uani 1 1 d .
H45A H 0.2362 0.9313 0.7781 0.051 Uiso 1 1 calc R
H45B H 0.2836 1.0050 0.8048 0.051 Uiso 1 1 calc R
C50 C 0.3184(4) 0.8782(4) 0.8124(3) 0.0457(17) Uani 1 1 d .
C51 C 0.3114(6) 0.8680(6) 0.8723(4) 0.073(3) Uani 1 1 d .
H44A H 0.2715 0.8516 0.8692 0.109 Uiso 1 1 calc R
H44B H 0.3206 0.9240 0.8929 0.109 Uiso 1 1 calc R
H44C H 0.3375 0.8220 0.8931 0.109 Uiso 1 1 calc R
C52 C 0.3806(4) 0.9036(5) 0.8164(5) 0.064(3) Uani 1 1 d .
H43A H 0.4068 0.8570 0.8363 0.097 Uiso 1 1 calc R
H43B H 0.3904 0.9591 0.8373 0.097 Uiso 1 1 calc R
H43C H 0.3842 0.9108 0.7781 0.097 Uiso 1 1 calc R
C53 C 0.4299(4) 0.6623(6) 0.8665(5) 0.059(2) Uani 1 1 d .
H59A H 0.4354 0.7077 0.8403 0.089 Uiso 1 1 calc R
H59B H 0.4604 0.6179 0.8723 0.089 Uiso 1 1 calc R
H59C H 0.4314 0.6895 0.9030 0.089 Uiso 1 1 calc R
C54 C 0.3615(4) 0.5462(6) 0.8818(5) 0.066(3) Uani 1 1 d .
H60A H 0.3238 0.5186 0.8647 0.099 Uiso 1 1 calc R
H60B H 0.3623 0.5725 0.9183 0.099 Uiso 1 1 calc R
H60C H 0.3918 0.5015 0.8877 0.099 Uiso 1 1 calc R
C55 C 0.3717(3) 0.6187(5) 0.8417(4) 0.0478(18) Uani 1 1 d .
H58 H 0.3410 0.6646 0.8370 0.057 Uiso 1 1 calc R
C56 C 0.3994(4) 0.5107(5) 0.7773(5) 0.056(2) Uani 1 1 d .
H57 H 0.4265 0.4781 0.8060 0.068 Uiso 1 1 calc R
C57 C 0.3853(4) 0.4965(5) 0.7208(5) 0.055(2) Uani 1 1 d .
H56 H 0.3994 0.4511 0.7019 0.066 Uiso 1 1 calc R
C58 C 0.3342(3) 0.6147(4) 0.7363(3) 0.0415(16) Uani 1 1 d .
C59 C 0.3219(4) 0.5784(5) 0.6360(4) 0.058(2) Uani 1 1 d .
H55A H 0.2793 0.5786 0.6260 0.069 Uiso 1 1 calc R
H55B H 0.3334 0.5294 0.6150 0.069 Uiso 1 1 calc R
C60 C 0.3421(4) 0.6659(5) 0.6169(4) 0.056(2) Uani 1 1 d .
C61 C 0.4079(4) 0.6697(7) 0.6337(5) 0.068(3) Uani 1 1 d .
H54A H 0.4236 0.6634 0.6750 0.102 Uiso 1 1 calc R
H54B H 0.4200 0.7264 0.6220 0.102 Uiso 1 1 calc R
H54C H 0.4223 0.6217 0.6150 0.102 Uiso 1 1 calc R
C62 C 0.3160(5) 0.6752(8) 0.5532(5) 0.073(3) Uani 1 1 d .
H53A H 0.3285 0.7310 0.5407 0.109 Uiso 1 1 calc R
H53B H 0.2739 0.6744 0.5438 0.109 Uiso 1 1 calc R
H53C H 0.3289 0.6261 0.5341 0.109 Uiso 1 1 calc R
C63 C 0.9955(6) 0.5749(9) 0.4679(6) 0.112(5) Uani 1 1 d D
H63 H 0.9930 0.6269 0.4458 0.134 Uiso 1 1 calc R
C64 C 0.9925(5) 0.5813(8) 0.5227(5) 0.093(4) Uani 1 1 d D
H64 H 0.9868 0.6369 0.5379 0.112 Uiso 1 1 calc R
C65 C 0.9978(6) 0.5059(8) 0.5555(6) 0.102(4) Uani 1 1 d D
H65 H 0.9968 0.5096 0.5937 0.122 Uiso 1 1 calc R
C66 C 0.5010(5) 0.5846(7) 0.0219(4) 0.066(2) Uani 1 1 d .
H66 H 0.5023 0.6424 0.0372 0.080 Uiso 1 1 calc R
C67 C 0.4620(5) 0.5249(7) 0.0285(4) 0.066(2) Uani 1 1 d .
H67 H 0.4350 0.5414 0.0478 0.079 Uiso 1 1 calc R
C68 C 0.4611(5) 0.4407(7) 0.0075(4) 0.069(3) Uani 1 1 d .
H68 H 0.4340 0.3992 0.0133 0.083 Uiso 1 1 calc R
C69 C 0.0391(7) 1.0615(11) 0.9899(7) 0.127(6) Uani 1 1 d D
H69 H 0.0655 1.1028 0.9826 0.152 Uiso 1 1 calc R
C70 C 0.0306(7) 0.9798(9) 0.9637(7) 0.105(5) Uani 1 1 d D
H70 H 0.0520 0.9650 0.9383 0.126 Uiso 1 1 calc R
C71 C -0.0077(9) 0.9192(11) 0.9730(8) 0.141(8) Uani 1 1 d D
H71 H -0.0127 0.8640 0.9540 0.169 Uiso 1 1 calc R
C72 C 0.0003(9) 0.5811(13) 1.0304(8) 0.187(9) Uani 1 1 d DU
H72 H 0.0001 0.6337 1.0513 0.224 Uiso 1 1 calc R
C73 C 0.0267(9) 0.5753(19) 0.9878(9) 0.179(9) Uani 1 1 d DU
H73 H 0.0452 0.6253 0.9778 0.214 Uiso 1 1 calc R
C74 C 0.0259(7) 0.4961(18) 0.9600(9) 0.169(9) Uani 1 1 d DU
H74 H 0.0451 0.4943 0.9315 0.202 Uiso 1 1 calc R
N1 N 0.7915(3) 0.7022(4) 0.5637(3) 0.0423(13) Uani 1 1 d .
N2 N 0.7236(3) 0.7337(3) 0.6024(3) 0.0392(13) Uani 1 1 d .
N3 N 0.7722(3) 0.5372(4) 0.8604(3) 0.0485(15) Uani 1 1 d .
N4 N 0.6807(3) 0.5172(4) 0.8276(3) 0.0539(17) Uani 1 1 d .
N5 N 0.6333(3) 0.9128(4) 0.7817(3) 0.0538(18) Uani 1 1 d .
N6 N 0.7212(3) 0.9262(3) 0.7800(3) 0.0470(15) Uani 1 1 d .
N7 N 0.0690(3) 0.7496(4) 0.7871(3) 0.0423(13) Uani 1 1 d .
N8 N 0.1101(3) 0.7767(3) 0.7224(3) 0.0386(13) Uani 1 1 d .
N9 N 0.2855(3) 0.9576(4) 0.6404(3) 0.0472(15) Uani 1 1 d .
N10 N 0.2808(3) 0.9705(3) 0.7253(3) 0.0381(12) Uani 1 1 d .
N11 N 0.3674(3) 0.5808(4) 0.7854(3) 0.0467(15) Uani 1 1 d .
N12 N 0.3454(3) 0.5629(4) 0.6959(3) 0.0491(16) Uani 1 1 d .
O1 O 0.6805(2) 0.6761(3) 0.6943(3) 0.0491(12) Uani 1 1 d .
O2 O 0.6300(2) 0.6887(3) 0.8016(3) 0.0519(14) Uani 1 1 d .
O3 O 0.7769(2) 0.7518(3) 0.7985(3) 0.0562(16) Uani 1 1 d .
O4 O 0.2051(2) 0.7163(3) 0.6830(2) 0.0440(11) Uani 1 1 d .
O5 O 0.3038(3) 0.7989(3) 0.7829(2) 0.0468(12) Uani 1 1 d .
O6 O 0.3217(2) 0.7348(3) 0.6443(3) 0.0467(13) Uani 1 1 d .
S1 S 0.67422(10) 0.62356(13) 0.46401(10) 0.0548(5) Uani 1 1 d .
S2 S 0.67302(10) 0.82308(12) 0.47062(9) 0.0510(5) Uani 1 1 d .
S3 S -0.02866(8) 0.85235(12) 0.66433(9) 0.0476(5) Uani 1 1 d .
S4 S -0.02443(8) 0.65332(12) 0.67407(9) 0.0479(5) Uani 1 1 d .
Sc1 Sc 0.69745(6) 0.70858(8) 0.77399(6) 0.0402(3) Uani 1 1 d .
Sc2 Sc 0.28545(5) 0.75266(8) 0.70520(6) 0.0356(3) 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'
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'
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
C3 C1 H8A 109.5 . .
C3 C1 H8B 109.5 . .
H8A C1 H8B 109.5 . .
C3 C1 H8C 109.5 . .
H8A C1 H8C 109.5 . .
H8B C1 H8C 109.5 . .
C3 C2 H9A 109.5 . .
C3 C2 H9B 109.5 . .
H9A C2 H9B 109.5 . .
C3 C2 H9C 109.5 . .
H9A C2 H9C 109.5 . .
H9B C2 H9C 109.5 . .
N1 C3 C2 110.7(7) . .
N1 C3 C1 109.4(7) . .
C2 C3 C1 113.6(8) . .
N1 C3 H7 107.6 . .
C2 C3 H7 107.6 . .
C1 C3 H7 107.6 . .
C5 C4 N1 106.6(7) . .
C5 C4 H6 126.7 . .
N1 C4 H6 126.7 . .
C4 C5 N2 108.1(7) . .
C4 C5 H5 125.9 . .
N2 C5 H5 125.9 . .
N2 C6 N1 109.0(7) . .
N2 C6 C11 126.8(7) . .
N1 C6 C11 124.3(7) . .
N2 C7 C8 112.6(6) . .
N2 C7 H4A 109.1 . .
C8 C7 H4A 109.1 . .
N2 C7 H4B 109.1 . .
C8 C7 H4B 109.1 . .
H4A C7 H4B 107.8 . .
O1 C8 C10 112.6(8) . .
O1 C8 C7 109.6(7) . .
C10 C8 C7 105.2(7) . .
O1 C8 C9 110.0(7) . .
C10 C8 C9 109.8(8) . .
C7 C8 C9 109.6(7) . .
C8 C9 H3A 109.5 . .
C8 C9 H3B 109.5 . .
H3A C9 H3B 109.5 . .
C8 C9 H3C 109.5 . .
H3A C9 H3C 109.5 . .
H3B C9 H3C 109.5 . .
C8 C10 H2A 109.5 . .
C8 C10 H2B 109.5 . .
H2A C10 H2B 109.5 . .
C8 C10 H2C 109.5 . .
H2A C10 H2C 109.5 . .
H2B C10 H2C 109.5 . .
C6 C11 S1 116.5(5) . .
C6 C11 S2 113.3(5) . .
S1 C11 S2 130.2(5) . .
C14 C12 H19A 109.5 . .
C14 C12 H19B 109.5 . .
H19A C12 H19B 109.5 . .
C14 C12 H19C 109.5 . .
H19A C12 H19C 109.5 . .
H19B C12 H19C 109.5 . .
C14 C13 H18A 109.5 . .
C14 C13 H18B 109.5 . .
H18A C13 H18B 109.5 . .
C14 C13 H18C 109.5 . .
H18A C13 H18C 109.5 . .
H18B C13 H18C 109.5 . .
N3 C14 C12 109.4(8) . .
N3 C14 C13 108.7(7) . .
C12 C14 C13 111.2(8) . .
N3 C14 H17 109.2 . .
C12 C14 H17 109.2 . .
C13 C14 H17 109.2 . .
C16 C15 N3 107.1(8) . .
C16 C15 H16 126.4 . .
N3 C15 H16 126.4 . .
C15 C16 N4 106.5(8) . .
C15 C16 H15 126.8 . .
N4 C16 H15 126.8 . .
N3 C17 N4 103.8(6) . .
N3 C17 Sc1 136.4(6) . .
N4 C17 Sc1 117.0(5) . .
N4 C18 C19 112.1(8) . .
N4 C18 H14A 109.2 . .
C19 C18 H14A 109.2 . .
N4 C18 H14B 109.2 . .
C19 C18 H14B 109.2 . .
H14A C18 H14B 107.9 . .
O2 C19 C21 110.4(8) . .
O2 C19 C20 108.7(9) . .
C21 C19 C20 109.8(9) . .
O2 C19 C18 108.0(6) . .
C21 C19 C18 108.8(9) . .
C20 C19 C18 111.1(8) . .
C19 C20 H13A 109.5 . .
C19 C20 H13B 109.5 . .
H13A C20 H13B 109.5 . .
C19 C20 H13C 109.5 . .
H13A C20 H13C 109.5 . .
H13B C20 H13C 109.5 . .
C19 C21 H12A 109.5 . .
C19 C21 H12B 109.5 . .
H12A C21 H12B 109.5 . .
C19 C21 H12C 109.5 . .
H12A C21 H12C 109.5 . .
H12B C21 H12C 109.5 . .
C24 C22 H29A 109.5 . .
C24 C22 H29B 109.5 . .
H29A C22 H29B 109.5 . .
C24 C22 H29C 109.5 . .
H29A C22 H29C 109.5 . .
H29B C22 H29C 109.5 . .
C24 C23 H28A 109.5 . .
C24 C23 H28B 109.5 . .
H28A C23 H28B 109.5 . .
C24 C23 H28C 109.5 . .
H28A C23 H28C 109.5 . .
H28B C23 H28C 109.5 . .
N5 C24 C22 111.8(10) . .
N5 C24 C23 111.1(8) . .
C22 C24 C23 110.8(10) . .
N5 C24 H27 107.6 . .
C22 C24 H27 107.6 . .
C23 C24 H27 107.6 . .
C26 C25 N5 107.8(7) . .
C26 C25 H26 126.1 . .
N5 C25 H26 126.1 . .
C25 C26 N6 106.8(7) . .
C25 C26 H25 126.6 . .
N6 C26 H25 126.6 . .
N5 C27 N6 103.2(6) . .
N5 C27 Sc1 133.7(5) . .
N6 C27 Sc1 121.2(5) . .
N6 C28 C29 113.7(7) . .
N6 C28 H24A 108.8 . .
C29 C28 H24A 108.8 . .
N6 C28 H24B 108.8 . .
C29 C28 H24B 108.8 . .
H24A C28 H24B 107.7 . .
O3 C29 C30 109.6(8) . .
O3 C29 C28 108.8(7) . .
C30 C29 C28 111.2(8) . .
O3 C29 C31 107.7(8) . .
C30 C29 C31 112.7(10) . .
C28 C29 C31 106.7(8) . .
C29 C30 H23A 109.5 . .
C29 C30 H23B 109.5 . .
H23A C30 H23B 109.5 . .
C29 C30 H23C 109.5 . .
H23A C30 H23C 109.5 . .
H23B C30 H23C 109.5 . .
C29 C31 H22A 109.5 . .
C29 C31 H22B 109.5 . .
H22A C31 H22B 109.5 . .
C29 C31 H22C 109.5 . .
H22A C31 H22C 109.5 . .
H22B C31 H22C 109.5 . .
C34 C32 H40A 109.5 . .
C34 C32 H40B 109.5 . .
H40A C32 H40B 109.5 . .
C34 C32 H40C 109.5 . .
H40A C32 H40C 109.5 . .
H40B C32 H40C 109.5 . .
C34 C33 H39A 109.5 . .
C34 C33 H39B 109.5 . .
H39A C33 H39B 109.5 . .
C34 C33 H39C 109.5 . .
H39A C33 H39C 109.5 . .
H39B C33 H39C 109.5 . .
N7 C34 C33 109.9(9) . .
N7 C34 C32 108.8(10) . .
C33 C34 C32 113.1(12) . .
N7 C34 H38 108.3 . .
C33 C34 H38 108.3 . .
C32 C34 H38 108.3 . .
C36 C35 N7 107.4(7) . .
C36 C35 H37 126.3 . .
N7 C35 H37 126.3 . .
C35 C36 N8 107.2(6) . .
C35 C36 H36 126.4 . .
N8 C36 H36 126.4 . .
N7 C37 N8 106.8(7) . .
N7 C37 C42 125.0(7) . .
N8 C37 C42 128.2(7) . .
N8 C38 C39 112.7(6) . .
N8 C38 H35A 109.1 . .
C39 C38 H35A 109.1 . .
N8 C38 H35B 109.1 . .
C39 C38 H35B 109.1 . .
H35A C38 H35B 107.8 . .
O4 C39 C40 111.1(6) . .
O4 C39 C41 110.7(6) . .
C40 C39 C41 109.9(7) . .
O4 C39 C38 108.4(6) . .
C40 C39 C38 110.1(6) . .
C41 C39 C38 106.5(6) . .
C39 C40 H33A 109.5 . .
C39 C40 H33B 109.5 . .
H33A C40 H33B 109.5 . .
C39 C40 H33C 109.5 . .
H33A C40 H33C 109.5 . .
H33B C40 H33C 109.5 . .
C39 C41 H34A 109.5 . .
C39 C41 H34B 109.5 . .
H34A C41 H34B 109.5 . .
C39 C41 H34C 109.5 . .
H34A C41 H34C 109.5 . .
H34B C41 H34C 109.5 . .
C37 C42 S4 115.6(5) . .
C37 C42 S3 114.4(5) . .
S4 C42 S3 130.0(5) . .
C45 C43 H49A 109.5 . .
C45 C43 H49B 109.5 . .
H49A C43 H49B 109.5 . .
C45 C43 H49C 109.5 . .
H49A C43 H49C 109.5 . .
H49B C43 H49C 109.5 . .
C45 C44 H50A 109.5 . .
C45 C44 H50B 109.5 . .
H50A C44 H50B 109.5 . .
C45 C44 H50C 109.5 . .
H50A C44 H50C 109.5 . .
H50B C44 H50C 109.5 . .
N9 C45 C43 110.8(7) . .
N9 C45 C44 108.5(7) . .
C43 C45 C44 113.3(8) . .
N9 C45 H48 108.0 . .
C43 C45 H48 108.0 . .
C44 C45 H48 108.0 . .
C47 C46 N9 107.3(7) . .
C47 C46 H47 126.4 . .
N9 C46 H47 126.4 . .
C46 C47 N10 106.1(6) . .
C46 C47 H46 126.9 . .
N10 C47 H46 126.9 . .
N9 C48 N10 102.9(5) . .
N9 C48 Sc2 133.3(5) . .
N10 C48 Sc2 121.7(5) . .
N10 C49 C50 112.8(6) . .
N10 C49 H45A 109.0 . .
C50 C49 H45A 109.0 . .
N10 C49 H45B 109.0 . .
C50 C49 H45B 109.0 . .
H45A C49 H45B 107.8 . .
O5 C50 C52 110.1(7) . .
O5 C50 C49 109.1(6) . .
C52 C50 C49 110.8(6) . .
O5 C50 C51 109.2(6) . .
C52 C50 C51 110.3(8) . .
C49 C50 C51 107.3(7) . .
C50 C51 H44A 109.5 . .
C50 C51 H44B 109.5 . .
H44A C51 H44B 109.5 . .
C50 C51 H44C 109.5 . .
H44A C51 H44C 109.5 . .
H44B C51 H44C 109.5 . .
C50 C52 H43A 109.5 . .
C50 C52 H43B 109.5 . .
H43A C52 H43B 109.5 . .
C50 C52 H43C 109.5 . .
H43A C52 H43C 109.5 . .
H43B C52 H43C 109.5 . .
C55 C53 H59A 109.5 . .
C55 C53 H59B 109.5 . .
H59A C53 H59B 109.5 . .
C55 C53 H59C 109.5 . .
H59A C53 H59C 109.5 . .
H59B C53 H59C 109.5 . .
C55 C54 H60A 109.5 . .
C55 C54 H60B 109.5 . .
H60A C54 H60B 109.5 . .
C55 C54 H60C 109.5 . .
H60A C54 H60C 109.5 . .
H60B C54 H60C 109.5 . .
N11 C55 C53 110.4(7) . .
N11 C55 C54 110.0(7) . .
C53 C55 C54 111.0(7) . .
N11 C55 H58 108.5 . .
C53 C55 H58 108.5 . .
C54 C55 H58 108.5 . .
C57 C56 N11 107.0(8) . .
C57 C56 H57 126.5 . .
N11 C56 H57 126.5 . .
C56 C57 N12 105.6(7) . .
C56 C57 H56 127.2 . .
N12 C57 H56 127.2 . .
N11 C58 N12 104.2(6) . .
N11 C58 Sc2 136.5(5) . .
N12 C58 Sc2 117.0(5) . .
N12 C59 C60 112.9(7) . .
N12 C59 H55A 109.0 . .
C60 C59 H55A 109.0 . .
N12 C59 H55B 109.0 . .
C60 C59 H55B 109.0 . .
H55A C59 H55B 107.8 . .
O6 C60 C62 109.2(7) . .
O6 C60 C61 109.1(8) . .
C62 C60 C61 111.2(8) . .
O6 C60 C59 107.8(7) . .
C62 C60 C59 108.9(8) . .
C61 C60 C59 110.6(8) . .
C60 C61 H54A 109.5 . .
C60 C61 H54B 109.5 . .
H54A C61 H54B 109.5 . .
C60 C61 H54C 109.5 . .
H54A C61 H54C 109.5 . .
H54B C61 H54C 109.5 . .
C60 C62 H53A 109.5 . .
C60 C62 H53B 109.5 . .
H53A C62 H53B 109.5 . .
C60 C62 H53C 109.5 . .
H53A C62 H53C 109.5 . .
H53B C62 H53C 109.5 . .
C64 C63 C65 121.1(15) . 3_766
C64 C63 H63 119.5 . .
C65 C63 H63 119.5 3_766 .
C63 C64 C65 119.5(13) . .
C63 C64 H64 120.2 . .
C65 C64 H64 120.2 . .
C64 C65 C63 119.4(13) . 3_766
C64 C65 H65 120.3 . .
C63 C65 H65 120.3 3_766 .
C67 C66 C68 118.3(10) . 3_665
C67 C66 H66 120.8 . .
C68 C66 H66 120.8 3_665 .
C66 C67 C68 120.6(10) . .
C66 C67 H67 119.7 . .
C68 C67 H67 119.7 . .
C66 C68 C67 121.0(11) 3_665 .
C66 C68 H68 119.5 3_665 .
C67 C68 H68 119.5 . .
C71 C69 C70 117.5(14) 3_577 .
C71 C69 H69 121.2 3_577 .
C70 C69 H69 121.2 . .
C71 C70 C69 122.4(13) . .
C71 C70 H70 118.8 . .
C69 C70 H70 118.8 . .
C70 C71 C69 120.1(15) . 3_577
C70 C71 H71 119.9 . .
C69 C71 H71 119.9 3_577 .
C73 C72 C74 114.5(18) . 3_567
C73 C72 H72 122.8 . .
C74 C72 H72 122.8 3_567 .
C74 C73 C72 119(3) . .
C74 C73 H73 120.3 . .
C72 C73 H73 120.3 . .
C73 C74 C72 126(2) . 3_567
C73 C74 H74 116.9 . .
C72 C74 H74 116.9 3_567 .
C6 N1 C4 107.7(6) . .
C6 N1 C3 127.0(7) . .
C4 N1 C3 125.3(6) . .
C6 N2 C5 108.5(6) . .
C6 N2 C7 124.9(7) . .
C5 N2 C7 126.5(7) . .
C17 N3 C15 111.4(8) . .
C17 N3 C14 122.8(6) . .
C15 N3 C14 125.7(8) . .
C17 N4 C16 111.1(8) . .
C17 N4 C18 122.5(7) . .
C16 N4 C18 126.2(8) . .
C27 N5 C25 110.4(7) . .
C27 N5 C24 124.3(6) . .
C25 N5 C24 125.2(7) . .
C26 N6 C27 111.7(7) . .
C26 N6 C28 124.3(7) . .
C27 N6 C28 124.0(6) . .
C37 N7 C35 109.5(6) . .
C37 N7 C34 125.1(7) . .
C35 N7 C34 125.5(7) . .
C37 N8 C36 109.1(6) . .
C37 N8 C38 125.0(6) . .
C36 N8 C38 125.8(6) . .
C48 N9 C46 111.4(7) . .
C48 N9 C45 122.9(6) . .
C46 N9 C45 125.6(7) . .
C48 N10 C47 112.3(6) . .
C48 N10 C49 124.4(5) . .
C47 N10 C49 123.3(6) . .
C58 N11 C56 112.4(8) . .
C58 N11 C55 123.8(6) . .
C56 N11 C55 123.7(7) . .
C58 N12 C57 110.8(7) . .
C58 N12 C59 123.7(6) . .
C57 N12 C59 125.4(7) . .
C8 O1 Sc1 147.4(5) . .
C19 O2 Sc1 139.7(5) . .
C29 O3 Sc1 140.7(5) . .
C39 O4 Sc2 147.7(5) . .
C50 O5 Sc2 140.0(5) . .
C60 O6 Sc2 139.9(5) . .
O1 Sc1 O3 107.0(3) . .
O1 Sc1 O2 111.1(3) . .
O3 Sc1 O2 141.9(3) . .
O1 Sc1 C17 103.1(2) . .
O3 Sc1 C17 92.1(3) . .
O2 Sc1 C17 80.2(2) . .
O1 Sc1 C27 105.2(3) . .
O3 Sc1 C27 81.3(3) . .
O2 Sc1 C27 88.1(2) . .
C17 Sc1 C27 151.7(3) . .
O4 Sc2 O5 107.3(2) . .
O4 Sc2 O6 112.5(3) . .
O5 Sc2 O6 140.2(3) . .
O4 Sc2 C58 101.6(2) . .
O5 Sc2 C58 92.9(2) . .
O6 Sc2 C58 80.5(2) . .
O4 Sc2 C48 102.3(2) . .
O5 Sc2 C48 80.9(2) . .
O6 Sc2 C48 89.5(2) . .
C58 Sc2 C48 156.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.517(13) .
C1 H8A 0.9800 .
C1 H8B 0.9800 .
C1 H8C 0.9800 .
C2 C3 1.511(12) .
C2 H9A 0.9800 .
C2 H9B 0.9800 .
C2 H9C 0.9800 .
C3 N1 1.467(11) .
C3 H7 1.0000 .
C4 C5 1.358(11) .
C4 N1 1.403(10) .
C4 H6 0.9500 .
C5 N2 1.367(10) .
C5 H5 0.9500 .
C6 N2 1.343(10) .
C6 N1 1.343(10) .
C6 C11 1.495(11) .
C7 N2 1.474(9) .
C7 C8 1.541(11) .
C7 H4A 0.9900 .
C7 H4B 0.9900 .
C8 O1 1.360(11) .
C8 C10 1.539(12) .
C8 C9 1.548(11) .
C9 H3A 0.9800 .
C9 H3B 0.9800 .
C9 H3C 0.9800 .
C10 H2A 0.9800 .
C10 H2B 0.9800 .
C10 H2C 0.9800 .
C11 S1 1.656(7) .
C11 S2 1.686(7) .
C12 C14 1.521(13) .
C12 H19A 0.9800 .
C12 H19B 0.9800 .
C12 H19C 0.9800 .
C13 C14 1.529(11) .
C13 H18A 0.9800 .
C13 H18B 0.9800 .
C13 H18C 0.9800 .
C14 N3 1.481(12) .
C14 H17 1.0000 .
C15 C16 1.336(15) .
C15 N3 1.403(10) .
C15 H16 0.9500 .
C16 N4 1.403(11) .
C16 H15 0.9500 .
C17 N3 1.355(11) .
C17 N4 1.375(10) .
C17 Sc1 2.401(7) .
C18 N4 1.445(13) .
C18 C19 1.554(12) .
C18 H14A 0.9900 .
C18 H14B 0.9900 .
C19 O2 1.398(9) .
C19 C21 1.509(16) .
C19 C20 1.527(16) .
C20 H13A 0.9800 .
C20 H13B 0.9800 .
C20 H13C 0.9800 .
C21 H12A 0.9800 .
C21 H12B 0.9800 .
C21 H12C 0.9800 .
C22 C24 1.501(17) .
C22 H29A 0.9800 .
C22 H29B 0.9800 .
C22 H29C 0.9800 .
C23 C24 1.529(16) .
C23 H28A 0.9800 .
C23 H28B 0.9800 .
C23 H28C 0.9800 .
C24 N5 1.448(12) .
C24 H27 1.0000 .
C25 C26 1.330(14) .
C25 N5 1.397(10) .
C25 H26 0.9500 .
C26 N6 1.371(9) .
C26 H25 0.9500 .
C27 N5 1.364(10) .
C27 N6 1.385(10) .
C27 Sc1 2.412(7) .
C28 N6 1.457(11) .
C28 C29 1.530(11) .
C28 H24A 0.9900 .
C28 H24B 0.9900 .
C29 O3 1.426(9) .
C29 C30 1.513(17) .
C29 C31 1.547(14) .
C30 H23A 0.9800 .
C30 H23B 0.9800 .
C30 H23C 0.9800 .
C31 H22A 0.9800 .
C31 H22B 0.9800 .
C31 H22C 0.9800 .
C32 C34 1.506(19) .
C32 H40A 0.9800 .
C32 H40B 0.9800 .
C32 H40C 0.9800 .
C33 C34 1.497(18) .
C33 H39A 0.9800 .
C33 H39B 0.9800 .
C33 H39C 0.9800 .
C34 N7 1.481(11) .
C34 H38 1.0000 .
C35 C36 1.333(11) .
C35 N7 1.386(10) .
C35 H37 0.9500 .
C36 N8 1.381(10) .
C36 H36 0.9500 .
C37 N7 1.331(10) .
C37 N8 1.354(9) .
C37 C42 1.480(11) .
C38 N8 1.484(10) .
C38 C39 1.543(10) .
C38 H35A 0.9900 .
C38 H35B 0.9900 .
C39 O4 1.380(9) .
C39 C40 1.526(10) .
C39 C41 1.537(11) .
C40 H33A 0.9800 .
C40 H33B 0.9800 .
C40 H33C 0.9800 .
C41 H34A 0.9800 .
C41 H34B 0.9800 .
C41 H34C 0.9800 .
C42 S4 1.656(7) .
C42 S3 1.684(7) .
C43 C45 1.501(13) .
C43 H49A 0.9800 .
C43 H49B 0.9800 .
C43 H49C 0.9800 .
C44 C45 1.515(13) .
C44 H50A 0.9800 .
C44 H50B 0.9800 .
C44 H50C 0.9800 .
C45 N9 1.466(11) .
C45 H48 1.0000 .
C46 C47 1.340(12) .
C46 N9 1.394(9) .
C46 H47 0.9500 .
C47 N10 1.385(8) .
C47 H46 0.9500 .
C48 N9 1.363(9) .
C48 N10 1.371(9) .
C48 Sc2 2.417(6) .
C49 N10 1.458(10) .
C49 C50 1.542(9) .
C49 H45A 0.9900 .
C49 H45B 0.9900 .
C50 O5 1.396(8) .
C50 C52 1.532(13) .
C50 C51 1.545(13) .
C51 H44A 0.9800 .
C51 H44B 0.9800 .
C51 H44C 0.9800 .
C52 H43A 0.9800 .
C52 H43B 0.9800 .
C52 H43C 0.9800 .
C53 C55 1.517(12) .
C53 H59A 0.9800 .
C53 H59B 0.9800 .
C53 H59C 0.9800 .
C54 C55 1.545(11) .
C54 H60A 0.9800 .
C54 H60B 0.9800 .
C54 H60C 0.9800 .
C55 N11 1.477(11) .
C55 H58 1.0000 .
C56 C57 1.349(14) .
C56 N11 1.368(10) .
C56 H57 0.9500 .
C57 N12 1.408(10) .
C57 H56 0.9500 .
C58 N11 1.343(10) .
C58 N12 1.357(10) .
C58 Sc2 2.415(7) .
C59 N12 1.438(12) .
C59 C60 1.536(12) .
C59 H55A 0.9900 .
C59 H55B 0.9900 .
C60 O6 1.411(9) .
C60 C62 1.516(15) .
C60 C61 1.529(14) .
C61 H54A 0.9800 .
C61 H54B 0.9800 .
C61 H54C 0.9800 .
C62 H53A 0.9800 .
C62 H53B 0.9800 .
C62 H53C 0.9800 .
C63 C64 1.379(9) .
C63 C65 1.385(7) 3_766
C63 H63 0.9500 .
C64 C65 1.384(9) .
C64 H64 0.9500 .
C65 C63 1.385(7) 3_766
C65 H65 0.9500 .
C66 C67 1.354(15) .
C66 C68 1.382(15) 3_665
C66 H66 0.9500 .
C67 C68 1.377(15) .
C67 H67 0.9500 .
C68 C66 1.382(15) 3_665
C68 H68 0.9500 .
C69 C71 1.382(7) 3_577
C69 C70 1.385(9) .
C69 H69 0.9500 .
C70 C71 1.375(9) .
C70 H70 0.9500 .
C71 C69 1.382(7) 3_577
C71 H71 0.9500 .
C72 C73 1.384(10) .
C72 C74 1.385(7) 3_567
C72 H72 0.9500 .
C73 C74 1.381(10) .
C73 H73 0.9500 .
C74 C72 1.385(7) 3_567
C74 H74 0.9500 .
O1 Sc1 1.948(6) .
O2 Sc1 1.971(5) .
O3 Sc1 1.956(6) .
O4 Sc2 1.943(5) .
O5 Sc2 1.964(6) .
O6 Sc2 1.970(5) .
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
N1 C4 C5 N2 -0.3(8) . .
N2 C7 C8 O1 61.2(8) . .
N2 C7 C8 C10 -177.5(7) . .
N2 C7 C8 C9 -59.6(9) . .
N2 C6 C11 S1 -105.9(7) . .
N1 C6 C11 S1 73.6(8) . .
N2 C6 C11 S2 76.0(8) . .
N1 C6 C11 S2 -104.6(7) . .
N3 C15 C16 N4 0.0(10) . .
N4 C18 C19 O2 61.0(10) . .
N4 C18 C19 C21 -179.2(8) . .
N4 C18 C19 C20 -58.2(10) . .
N5 C25 C26 N6 -2.6(12) . .
N6 C28 C29 O3 64.3(10) . .
N6 C28 C29 C30 -56.6(10) . .
N6 C28 C29 C31 -179.9(8) . .
N7 C35 C36 N8 1.0(8) . .
N8 C38 C39 O4 -62.1(8) . .
N8 C38 C39 C40 59.6(9) . .
N8 C38 C39 C41 178.7(6) . .
N7 C37 C42 S4 -74.8(8) . .
N8 C37 C42 S4 103.3(7) . .
N7 C37 C42 S3 104.1(7) . .
N8 C37 C42 S3 -77.7(8) . .
N9 C46 C47 N10 0.2(10) . .
N10 C49 C50 O5 -65.2(8) . .
N10 C49 C50 C52 56.1(8) . .
N10 C49 C50 C51 176.6(7) . .
N11 C56 C57 N12 2.2(9) . .
N12 C59 C60 O6 -62.7(10) . .
N12 C59 C60 C62 178.9(7) . .
N12 C59 C60 C61 56.4(10) . .
C65 C63 C64 C65 2(2) 3_766 .
C63 C64 C65 C63 -2(2) . 3_766
C68 C66 C67 C68 1.5(18) 3_665 .
C66 C67 C68 C66 -1.5(18) . 3_665
C71 C69 C70 C71 1(3) 3_577 .
C69 C70 C71 C69 -1(4) . 3_577
C74 C72 C73 C74 -1(3) 3_567 .
C72 C73 C74 C72 1(4) . 3_567
N2 C6 N1 C4 -2.1(7) . .
C11 C6 N1 C4 178.4(6) . .
N2 C6 N1 C3 178.9(7) . .
C11 C6 N1 C3 -0.6(11) . .
C5 C4 N1 C6 1.5(8) . .
C5 C4 N1 C3 -179.5(7) . .
C2 C3 N1 C6 118.3(8) . .
C1 C3 N1 C6 -115.8(8) . .
C2 C3 N1 C4 -60.6(10) . .
C1 C3 N1 C4 65.4(9) . .
N1 C6 N2 C5 1.9(7) . .
C11 C6 N2 C5 -178.6(6) . .
N1 C6 N2 C7 -179.9(6) . .
C11 C6 N2 C7 -0.5(10) . .
C4 C5 N2 C6 -1.0(8) . .
C4 C5 N2 C7 -179.1(6) . .
C8 C7 N2 C6 116.5(8) . .
C8 C7 N2 C5 -65.8(9) . .
N4 C17 N3 C15 -2.1(8) . .
Sc1 C17 N3 C15 157.4(6) . .
N4 C17 N3 C14 -179.1(6) . .
Sc1 C17 N3 C14 -19.6(12) . .
C16 C15 N3 C17 1.4(10) . .
C16 C15 N3 C14 178.3(7) . .
C12 C14 N3 C17 114.0(8) . .
C13 C14 N3 C17 -124.4(8) . .
C12 C14 N3 C15 -62.6(10) . .
C13 C14 N3 C15 59.0(10) . .
N3 C17 N4 C16 2.1(9) . .
Sc1 C17 N4 C16 -162.2(6) . .
N3 C17 N4 C18 177.5(7) . .
Sc1 C17 N4 C18 13.2(10) . .
C15 C16 N4 C17 -1.4(10) . .
C15 C16 N4 C18 -176.5(8) . .
C19 C18 N4 C17 -65.9(11) . .
C19 C18 N4 C16 108.7(9) . .
N6 C27 N5 C25 -1.8(10) . .
Sc1 C27 N5 C25 162.1(7) . .
N6 C27 N5 C24 -178.9(9) . .
Sc1 C27 N5 C24 -15.0(14) . .
C26 C25 N5 C27 2.9(12) . .
C26 C25 N5 C24 179.9(9) . .
C22 C24 N5 C27 117.1(10) . .
C23 C24 N5 C27 -118.5(10) . .
C22 C24 N5 C25 -59.6(13) . .
C23 C24 N5 C25 64.8(13) . .
C25 C26 N6 C27 1.6(11) . .
C25 C26 N6 C28 -177.6(8) . .
N5 C27 N6 C26 0.2(10) . .
Sc1 C27 N6 C26 -166.3(6) . .
N5 C27 N6 C28 179.3(8) . .
Sc1 C27 N6 C28 12.8(11) . .
C29 C28 N6 C26 124.9(9) . .
C29 C28 N6 C27 -54.2(11) . .
N8 C37 N7 C35 0.5(7) . .
C42 C37 N7 C35 179.0(6) . .
N8 C37 N7 C34 -178.9(8) . .
C42 C37 N7 C34 -0.4(12) . .
C36 C35 N7 C37 -0.9(8) . .
C36 C35 N7 C34 178.4(9) . .
C33 C34 N7 C37 -123.4(11) . .
C32 C34 N7 C37 112.3(9) . .
C33 C34 N7 C35 57.4(14) . .
C32 C34 N7 C35 -67.0(12) . .
N7 C37 N8 C36 0.1(7) . .
C42 C37 N8 C36 -178.3(6) . .
N7 C37 N8 C38 -176.8(6) . .
C42 C37 N8 C38 4.7(10) . .
C35 C36 N8 C37 -0.7(7) . .
C35 C36 N8 C38 176.2(6) . .
C39 C38 N8 C37 -113.3(7) . .
C39 C38 N8 C36 70.2(9) . .
N10 C48 N9 C46 0.0(9) . .
Sc2 C48 N9 C46 -163.0(6) . .
N10 C48 N9 C45 177.3(7) . .
Sc2 C48 N9 C45 14.3(12) . .
C47 C46 N9 C48 -0.1(10) . .
C47 C46 N9 C45 -177.4(8) . .
C43 C45 N9 C48 122.6(8) . .
C44 C45 N9 C48 -112.4(8) . .
C43 C45 N9 C46 -60.5(11) . .
C44 C45 N9 C46 64.5(11) . .
N9 C48 N10 C47 0.2(8) . .
Sc2 C48 N10 C47 165.7(5) . .
N9 C48 N10 C49 -178.9(6) . .
Sc2 C48 N10 C49 -13.4(9) . .
C46 C47 N10 C48 -0.3(9) . .
C46 C47 N10 C49 178.8(7) . .
C50 C49 N10 C48 52.6(9) . .
C50 C49 N10 C47 -126.4(7) . .
N12 C58 N11 C56 0.9(8) . .
Sc2 C58 N11 C56 -160.0(6) . .
N12 C58 N11 C55 177.0(6) . .
Sc2 C58 N11 C55 16.1(11) . .
C57 C56 N11 C58 -2.0(9) . .
C57 C56 N11 C55 -178.1(7) . .
C53 C55 N11 C58 -108.2(8) . .
C54 C55 N11 C58 129.0(7) . .
C53 C55 N11 C56 67.6(9) . .
C54 C55 N11 C56 -55.3(9) . .
N11 C58 N12 C57 0.6(8) . .
Sc2 C58 N12 C57 165.9(5) . .
N11 C58 N12 C59 -175.9(7) . .
Sc2 C58 N12 C59 -10.6(10) . .
C56 C57 N12 C58 -1.8(9) . .
C56 C57 N12 C59 174.6(7) . .
C60 C59 N12 C58 63.5(10) . .
C60 C59 N12 C57 -112.4(8) . .
C10 C8 O1 Sc1 -19.2(13) . .
C7 C8 O1 Sc1 97.6(10) . .
C9 C8 O1 Sc1 -141.9(8) . .
C21 C19 O2 Sc1 -122.3(9) . .
C20 C19 O2 Sc1 117.3(9) . .
C18 C19 O2 Sc1 -3.4(14) . .
C30 C29 O3 Sc1 79.8(11) . .
C28 C29 O3 Sc1 -42.0(14) . .
C31 C29 O3 Sc1 -157.3(9) . .
C40 C39 O4 Sc2 148.3(7) . .
C41 C39 O4 Sc2 25.8(12) . .
C38 C39 O4 Sc2 -90.6(10) . .
C52 C50 O5 Sc2 -73.2(9) . .
C49 C50 O5 Sc2 48.5(11) . .
C51 C50 O5 Sc2 165.5(7) . .
C62 C60 O6 Sc2 128.7(8) . .
C61 C60 O6 Sc2 -109.5(9) . .
C59 C60 O6 Sc2 10.6(13) . .
C8 O1 Sc1 O3 -129.7(9) . .
C8 O1 Sc1 O2 49.5(10) . .
C8 O1 Sc1 C17 133.9(9) . .
C8 O1 Sc1 C27 -44.3(10) . .
C29 O3 Sc1 O1 110.5(10) . .
C29 O3 Sc1 O2 -68.4(11) . .
C29 O3 Sc1 C17 -145.2(10) . .
C29 O3 Sc1 C27 7.2(10) . .
C19 O2 Sc1 O1 68.1(10) . .
C19 O2 Sc1 O3 -113.1(10) . .
C19 O2 Sc1 C17 -32.3(10) . .
C19 O2 Sc1 C27 173.6(10) . .
N3 C17 Sc1 O1 118.8(8) . .
N4 C17 Sc1 O1 -83.6(6) . .
N3 C17 Sc1 O3 10.8(8) . .
N4 C17 Sc1 O3 168.4(6) . .
N3 C17 Sc1 O2 -131.7(8) . .
N4 C17 Sc1 O2 25.9(6) . .
N3 C17 Sc1 C27 -64.7(10) . .
N4 C17 Sc1 C27 92.8(8) . .
N5 C27 Sc1 O1 103.2(9) . .
N6 C27 Sc1 O1 -95.2(7) . .
N5 C27 Sc1 O3 -151.4(9) . .
N6 C27 Sc1 O3 10.2(7) . .
N5 C27 Sc1 O2 -8.1(9) . .
N6 C27 Sc1 O2 153.5(7) . .
N5 C27 Sc1 C17 -73.2(11) . .
N6 C27 Sc1 C17 88.4(8) . .
C39 O4 Sc2 O5 122.8(9) . .
C39 O4 Sc2 O6 -56.0(9) . .
C39 O4 Sc2 C58 -140.4(9) . .
C39 O4 Sc2 C48 38.6(9) . .
C50 O5 Sc2 O4 -113.3(8) . .
C50 O5 Sc2 O6 64.9(9) . .
C50 O5 Sc2 C58 143.5(8) . .
C50 O5 Sc2 C48 -13.3(8) . .
C60 O6 Sc2 O4 -73.0(9) . .
C60 O6 Sc2 O5 108.9(9) . .
C60 O6 Sc2 C58 25.8(9) . .
C60 O6 Sc2 C48 -176.0(9) . .
N11 C58 Sc2 O4 -114.9(7) . .
N12 C58 Sc2 O4 85.9(6) . .
N11 C58 Sc2 O5 -6.6(7) . .
N12 C58 Sc2 O5 -165.8(6) . .
N11 C58 Sc2 O6 133.8(8) . .
N12 C58 Sc2 O6 -25.3(5) . .
N11 C58 Sc2 C48 67.3(10) . .
N12 C58 Sc2 C48 -91.8(8) . .
N9 C48 Sc2 O4 -101.5(7) . .
N10 C48 Sc2 O4 98.1(6) . .
N9 C48 Sc2 O5 152.6(7) . .
N10 C48 Sc2 O5 -7.8(5) . .
N9 C48 Sc2 O6 11.4(7) . .
N10 C48 Sc2 O6 -149.0(6) . .
N9 C48 Sc2 C58 76.2(10) . .
N10 C48 Sc2 C58 -84.2(8) . .
