#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:06:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178985 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/08/4120880.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_4120880
loop_
_publ_author_name
'Yingdong Lv'
'Christos E. Kefalidis'
'Jiliang Zhou'
'Laurent Maron'
'Xuebing Leng'
'Yaofeng Chen'
_publ_section_title
;
 Versatile Reactivity of a Four-Coordinate Scandium Phosphinidene Complex:
 Reduction, Addition, and CO Activation Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14784
_journal_page_last               14796
_journal_paper_doi               10.1021/ja406413d
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C74 H118 N7 P2 Sc2'
_chemical_formula_weight         1257.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.071(2)
_cell_angle_beta                 95.870(2)
_cell_angle_gamma                94.259(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9690(11)
_cell_length_b                   17.3337(16)
_cell_length_c                   19.3786(18)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.20
_cell_volume                     3820.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38041
_diffrn_reflns_theta_full        30.67
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.8980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       prism
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         23287
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1036P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                15533
_reflns_number_total             23287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406413d_10.cif
_cod_data_source_block           mo_dm12424_0m
_cod_original_cell_volume        3820.8(6)
_cod_database_code               4120880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sc1 Sc 0.68934(3) 0.193076(19) 0.173289(17) 0.02132(8) Uani 1 1 d .
Sc2 Sc 0.72676(3) 0.40085(2) 0.254867(17) 0.02215(8) Uani 1 1 d .
P1 P 0.59336(5) 0.23166(3) 0.06740(3) 0.03458(13) Uani 1 1 d .
P2 P 0.77950(4) 0.27746(3) 0.28978(3) 0.03131(12) Uani 1 1 d .
N1 N 0.79177(13) 0.10102(9) 0.12910(8) 0.0271(3) Uani 1 1 d .
N2 N 0.57703(13) 0.09969(9) 0.18727(8) 0.0255(3) Uani 1 1 d .
N3 N 0.47688(15) 0.05344(12) 0.35127(9) 0.0388(4) Uani 1 1 d .
N4 N 0.66459(12) 0.48602(9) 0.34085(8) 0.0246(3) Uani 1 1 d .
N5 N 0.87834(13) 0.47990(10) 0.27491(9) 0.0284(3) Uani 1 1 d .
N6 N 1.04680(16) 0.59621(12) 0.17569(12) 0.0458(5) Uani 1 1 d .
N7 N 0.64301(14) 0.39693(9) 0.15564(8) 0.0288(3) Uani 1 1 d .
C1 C 0.8016(2) -0.01681(16) 0.02495(14) 0.0528(7) Uani 1 1 d .
H1A H 0.8523 0.0171 0.0061 0.079 Uiso 1 1 calc R
H1B H 0.7483 -0.0522 -0.0151 0.079 Uiso 1 1 calc R
H1C H 0.8460 -0.0498 0.0487 0.079 Uiso 1 1 calc R
C2 C 0.73659(17) 0.03643(12) 0.07942(10) 0.0320(4) Uani 1 1 d .
C3 C 0.62114(17) 0.01401(12) 0.07500(10) 0.0329(4) Uani 1 1 d .
H3 H 0.5869 -0.0219 0.0301 0.039 Uiso 1 1 calc R
C4 C 0.54826(16) 0.03747(11) 0.12812(10) 0.0292(4) Uani 1 1 d .
C5 C 0.43525(19) -0.01304(15) 0.11478(12) 0.0442(5) Uani 1 1 d .
H5A H 0.4337 -0.0449 0.1493 0.066 Uiso 1 1 calc R
H5B H 0.4241 -0.0494 0.0653 0.066 Uiso 1 1 calc R
H5C H 0.3748 0.0225 0.1210 0.066 Uiso 1 1 calc R
C6 C 0.51137(16) 0.10850(12) 0.24862(10) 0.0296(4) Uani 1 1 d .
H6A H 0.4297 0.0993 0.2305 0.035 Uiso 1 1 calc R
H6B H 0.5277 0.1642 0.2814 0.035 Uiso 1 1 calc R
C7 C 0.54088(18) 0.04803(13) 0.29061(11) 0.0353(4) Uani 1 1 d .
H7A H 0.5260 -0.0074 0.2572 0.042 Uiso 1 1 calc R
H7B H 0.6225 0.0579 0.3089 0.042 Uiso 1 1 calc R
C8 C 0.5325(2) 0.02293(16) 0.40886(13) 0.0500(6) Uani 1 1 d .
H8 H 0.4724 0.0113 0.4379 0.060 Uiso 1 1 calc R
C9 C 0.5864(3) -0.0553(2) 0.38201(18) 0.0714(9) Uani 1 1 d .
H9A H 0.5310 -0.0960 0.3477 0.107 Uiso 1 1 calc R
H9B H 0.6111 -0.0751 0.4232 0.107 Uiso 1 1 calc R
H9C H 0.6517 -0.0451 0.3579 0.107 Uiso 1 1 calc R
C10 C 0.6169(2) 0.0892(2) 0.45973(15) 0.0651(8) Uani 1 1 d .
H10A H 0.6767 0.1034 0.4331 0.098 Uiso 1 1 calc R
H10B H 0.6502 0.0700 0.4995 0.098 Uiso 1 1 calc R
H10C H 0.5783 0.1369 0.4795 0.098 Uiso 1 1 calc R
C11 C 0.3548(2) 0.02729(18) 0.33122(13) 0.0514(6) Uani 1 1 d .
H11 H 0.3314 0.0462 0.2882 0.062 Uiso 1 1 calc R
C12 C 0.2889(2) 0.0705(2) 0.39000(17) 0.0757(10) Uani 1 1 d .
H12A H 0.3013 0.0491 0.4317 0.114 Uiso 1 1 calc R
H12B H 0.2082 0.0619 0.3716 0.114 Uiso 1 1 calc R
H12C H 0.3143 0.1284 0.4049 0.114 Uiso 1 1 calc R
C13 C 0.3207(3) -0.0640(2) 0.30771(19) 0.0805(10) Uani 1 1 d .
H13A H 0.3639 -0.0901 0.2690 0.121 Uiso 1 1 calc R
H13B H 0.2398 -0.0751 0.2899 0.121 Uiso 1 1 calc R
H13C H 0.3366 -0.0854 0.3491 0.121 Uiso 1 1 calc R
C14 C 0.91294(16) 0.10626(12) 0.14356(10) 0.0304(4) Uani 1 1 d .
C15 C 0.98217(17) 0.15318(15) 0.11277(11) 0.0389(5) Uani 1 1 d .
C16 C 1.09897(18) 0.15723(18) 0.13038(13) 0.0493(6) Uani 1 1 d .
H16 H 1.1473 0.1891 0.1106 0.059 Uiso 1 1 calc R
C17 C 1.1457(2) 0.11633(18) 0.17546(14) 0.0541(7) Uani 1 1 d .
H17 H 1.2255 0.1190 0.1857 0.065 Uiso 1 1 calc R
C18 C 1.0768(2) 0.07162(16) 0.20575(14) 0.0496(6) Uani 1 1 d .
H18 H 1.1099 0.0439 0.2373 0.059 Uiso 1 1 calc R
C19 C 0.95915(18) 0.06589(13) 0.19135(12) 0.0397(5) Uani 1 1 d .
C20 C 0.8856(2) 0.01982(15) 0.22941(14) 0.0509(6) Uani 1 1 d U
H20 H 0.8052 0.0188 0.2088 0.061 Uiso 1 1 calc R
C21 C 0.9118(4) -0.06787(19) 0.2161(2) 0.0855(10) Uani 1 1 d U
H21A H 0.9048 -0.0942 0.1639 0.128 Uiso 1 1 calc R
H21B H 0.8584 -0.0967 0.2379 0.128 Uiso 1 1 calc R
H21C H 0.9890 -0.0689 0.2380 0.128 Uiso 1 1 calc R
C22 C 0.8958(3) 0.06091(18) 0.30933(17) 0.0658(8) Uani 1 1 d .
H22A H 0.9743 0.0640 0.3309 0.099 Uiso 1 1 calc R
H22B H 0.8467 0.0300 0.3319 0.099 Uiso 1 1 calc R
H22C H 0.8730 0.1155 0.3173 0.099 Uiso 1 1 calc R
C23 C 0.93388(18) 0.19892(16) 0.06228(13) 0.0440(5) Uani 1 1 d .
H23 H 0.8500 0.1852 0.0543 0.053 Uiso 1 1 calc R
C24 C 0.9758(2) 0.1736(2) -0.01176(14) 0.0617(8) Uani 1 1 d .
H24A H 1.0575 0.1884 -0.0062 0.093 Uiso 1 1 calc R
H24B H 0.9377 0.2012 -0.0438 0.093 Uiso 1 1 calc R
H24C H 0.9590 0.1151 -0.0328 0.093 Uiso 1 1 calc R
C25 C 0.9574(3) 0.28936(19) 0.09685(17) 0.0640(8) Uani 1 1 d .
H25A H 0.9278 0.3039 0.1436 0.096 Uiso 1 1 calc R
H25B H 0.9205 0.3176 0.0649 0.096 Uiso 1 1 calc R
H25C H 1.0391 0.3051 0.1044 0.096 Uiso 1 1 calc R
C26 C 0.69765(18) 0.51288(14) 0.47424(10) 0.0375(5) Uani 1 1 d .
H26A H 0.7070 0.5713 0.4972 0.056 Uiso 1 1 calc R
H26B H 0.7420 0.4864 0.5046 0.056 Uiso 1 1 calc R
H26C H 0.6177 0.4924 0.4687 0.056 Uiso 1 1 calc R
C27 C 0.73818(15) 0.49513(11) 0.40063(9) 0.0259(3) Uani 1 1 d .
C28 C 0.85374(16) 0.48862(12) 0.39843(10) 0.0310(4) Uani 1 1 d .
H28 H 0.8931 0.4816 0.4410 0.037 Uiso 1 1 calc R
C29 C 0.92120(15) 0.49083(11) 0.34344(11) 0.0293(4) Uani 1 1 d .
C30 C 1.04728(16) 0.50561(15) 0.36740(13) 0.0435(5) Uani 1 1 d .
H30A H 1.0824 0.4567 0.3460 0.065 Uiso 1 1 calc R
H30B H 1.0615 0.5193 0.4203 0.065 Uiso 1 1 calc R
H30C H 1.0795 0.5504 0.3514 0.065 Uiso 1 1 calc R
C31 C 0.95062(17) 0.49460(12) 0.22207(12) 0.0342(4) Uani 1 1 d .
H31A H 0.9146 0.4645 0.1727 0.041 Uiso 1 1 calc R
H31B H 1.0241 0.4737 0.2303 0.041 Uiso 1 1 calc R
C32 C 0.97154(19) 0.58414(13) 0.22681(13) 0.0404(5) Uani 1 1 d .
H32A H 0.8987 0.6048 0.2163 0.048 Uiso 1 1 calc R
H32B H 1.0053 0.6149 0.2765 0.048 Uiso 1 1 calc R
C33 C 1.1674(2) 0.60365(19) 0.20358(19) 0.0649(8) Uani 1 1 d U
H33 H 1.1736 0.5676 0.2359 0.078 Uiso 1 1 calc R
C34 C 1.2383(3) 0.5713(2) 0.1438(2) 0.0868(10) Uani 1 1 d U
H34A H 1.2061 0.5166 0.1157 0.130 Uiso 1 1 calc R
H34B H 1.3157 0.5698 0.1651 0.130 Uiso 1 1 calc R
H34C H 1.2390 0.6065 0.1121 0.130 Uiso 1 1 calc R
C35 C 1.2161(3) 0.6890(2) 0.2512(2) 0.0746(9) Uani 1 1 d .
H35A H 1.2190 0.7260 0.2210 0.112 Uiso 1 1 calc R
H35B H 1.2925 0.6871 0.2738 0.112 Uiso 1 1 calc R
H35C H 1.1677 0.7082 0.2889 0.112 Uiso 1 1 calc R
C36 C 1.0146(2) 0.64998(16) 0.13205(15) 0.0514(6) Uani 1 1 d .
H36 H 1.0830 0.6638 0.1104 0.062 Uiso 1 1 calc R
C37 C 0.9243(3) 0.6061(2) 0.06958(18) 0.0759(9) Uani 1 1 d .
H37A H 0.9501 0.5555 0.0422 0.114 Uiso 1 1 calc R
H37B H 0.9103 0.6403 0.0376 0.114 Uiso 1 1 calc R
H37C H 0.8544 0.5941 0.0886 0.114 Uiso 1 1 calc R
C38 C 0.9750(3) 0.72912(18) 0.17300(18) 0.0683(8) Uani 1 1 d .
H38A H 0.9038 0.7181 0.1911 0.102 Uiso 1 1 calc R
H38B H 0.9634 0.7630 0.1405 0.102 Uiso 1 1 calc R
H38C H 1.0322 0.7573 0.2139 0.102 Uiso 1 1 calc R
C39 C 0.55670(15) 0.51614(12) 0.34861(9) 0.0269(4) Uani 1 1 d .
C40 C 0.45861(16) 0.46143(13) 0.33498(10) 0.0313(4) Uani 1 1 d .
C41 C 0.35479(17) 0.49307(15) 0.34235(13) 0.0418(5) Uani 1 1 d .
H41 H 0.2875 0.4571 0.3327 0.050 Uiso 1 1 calc R
C42 C 0.34805(18) 0.57508(15) 0.36324(14) 0.0467(6) Uani 1 1 d .
H42 H 0.2769 0.5953 0.3691 0.056 Uiso 1 1 calc R
C43 C 0.44457(19) 0.62762(14) 0.37555(13) 0.0430(5) Uani 1 1 d .
H43 H 0.4389 0.6841 0.3893 0.052 Uiso 1 1 calc R
C44 C 0.55062(17) 0.60035(12) 0.36834(11) 0.0336(4) Uani 1 1 d .
C45 C 0.6544(2) 0.66187(14) 0.38235(14) 0.0451(5) Uani 1 1 d U
H45 H 0.7235 0.6328 0.3818 0.054 Uiso 1 1 calc R
C46 C 0.6527(3) 0.70508(19) 0.32299(17) 0.0796(9) Uani 1 1 d U
H46A H 0.5831 0.7312 0.3210 0.119 Uiso 1 1 calc R
H46B H 0.6558 0.6656 0.2761 0.119 Uiso 1 1 calc R
H46C H 0.7181 0.7460 0.3340 0.119 Uiso 1 1 calc R
C47 C 0.6619(2) 0.72627(18) 0.45500(14) 0.0583(7) Uani 1 1 d .
H47A H 0.5975 0.7579 0.4549 0.087 Uiso 1 1 calc R
H47B H 0.7323 0.7620 0.4629 0.087 Uiso 1 1 calc R
H47C H 0.6609 0.7002 0.4939 0.087 Uiso 1 1 calc R
C48 C 0.46005(16) 0.37037(13) 0.31554(11) 0.0353(4) Uani 1 1 d .
H48 H 0.5404 0.3590 0.3124 0.042 Uiso 1 1 calc R
C49 C 0.3927(2) 0.32716(16) 0.24204(13) 0.0504(6) Uani 1 1 d .
H49A H 0.3132 0.3368 0.2433 0.076 Uiso 1 1 calc R
H49B H 0.3988 0.2690 0.2309 0.076 Uiso 1 1 calc R
H49C H 0.4228 0.3478 0.2047 0.076 Uiso 1 1 calc R
C50 C 0.4187(2) 0.33611(15) 0.37430(13) 0.0441(5) Uani 1 1 d .
H50A H 0.4638 0.3637 0.4210 0.066 Uiso 1 1 calc R
H50B H 0.4266 0.2782 0.3620 0.066 Uiso 1 1 calc R
H50C H 0.3391 0.3445 0.3776 0.066 Uiso 1 1 calc R
C51 C 0.51681(16) 0.23286(12) -0.01948(10) 0.0299(4) Uani 1 1 d .
C52 C 0.57539(18) 0.22776(13) -0.07963(11) 0.0357(4) Uani 1 1 d .
C53 C 0.5146(2) 0.22418(17) -0.14620(12) 0.0529(6) Uani 1 1 d .
H53 H 0.5535 0.2223 -0.1869 0.063 Uiso 1 1 calc R
C54 C 0.3992(3) 0.2233(2) -0.15343(15) 0.0654(8) Uani 1 1 d .
H54 H 0.3588 0.2207 -0.1990 0.079 Uiso 1 1 calc R
C55 C 0.3420(2) 0.22609(19) -0.09527(15) 0.0594(7) Uani 1 1 d .
H55 H 0.2620 0.2247 -0.1012 0.071 Uiso 1 1 calc R
C56 C 0.39884(18) 0.23093(15) -0.02765(12) 0.0417(5) Uani 1 1 d .
C57 C 0.3318(2) 0.2336(2) 0.03530(16) 0.0644(8) Uani 1 1 d .
H57A H 0.2515 0.2183 0.0169 0.097 Uiso 1 1 calc R
H57B H 0.3420 0.2884 0.0686 0.097 Uiso 1 1 calc R
H57C H 0.3586 0.1957 0.0610 0.097 Uiso 1 1 calc R
C58 C 0.70114(19) 0.22334(16) -0.07469(14) 0.0471(5) Uani 1 1 d .
H58A H 0.7260 0.2201 -0.1220 0.071 Uiso 1 1 calc R
H58B H 0.7192 0.1753 -0.0603 0.071 Uiso 1 1 calc R
H58C H 0.7400 0.2717 -0.0386 0.071 Uiso 1 1 calc R
C59 C 0.87032(17) 0.28548(11) 0.37333(10) 0.0301(4) Uani 1 1 d .
C60 C 0.8221(2) 0.28918(12) 0.43755(11) 0.0391(5) Uani 1 1 d .
C61 C 0.8936(3) 0.29538(16) 0.50112(13) 0.0552(7) Uani 1 1 d .
H61 H 0.8619 0.2966 0.5443 0.066 Uiso 1 1 calc R
C62 C 1.0093(3) 0.29975(18) 0.50205(15) 0.0649(8) Uani 1 1 d .
H62 H 1.0567 0.3052 0.5459 0.078 Uiso 1 1 calc R
C63 C 1.0554(2) 0.29622(16) 0.44003(15) 0.0555(7) Uani 1 1 d .
H63 H 1.1352 0.2985 0.4412 0.067 Uiso 1 1 calc R
C64 C 0.98824(19) 0.28931(13) 0.37456(12) 0.0399(5) Uani 1 1 d .
C65 C 1.0429(2) 0.28416(17) 0.30711(15) 0.0529(6) Uani 1 1 d .
H65A H 1.1252 0.2902 0.3191 0.079 Uiso 1 1 calc R
H65B H 1.0205 0.3273 0.2866 0.079 Uiso 1 1 calc R
H65C H 1.0184 0.2316 0.2716 0.079 Uiso 1 1 calc R
C66 C 0.6969(2) 0.28705(16) 0.43837(13) 0.0487(6) Uani 1 1 d .
H66A H 0.6792 0.2893 0.4871 0.073 Uiso 1 1 calc R
H66B H 0.6595 0.2370 0.4039 0.073 Uiso 1 1 calc R
H66C H 0.6701 0.3335 0.4246 0.073 Uiso 1 1 calc R
C67 C 0.63910(13) 0.31723(10) 0.13822(9) 0.0218(3) Uani 1 1 d .
C68 C 0.60704(18) 0.44886(12) 0.10907(11) 0.0349(4) Uani 1 1 d .
C69 C 0.4798(2) 0.43169(15) 0.08364(14) 0.0481(6) Uani 1 1 d .
H69A H 0.4627 0.3764 0.0516 0.072 Uiso 1 1 calc R
H69B H 0.4566 0.4699 0.0574 0.072 Uiso 1 1 calc R
H69C H 0.4387 0.4377 0.1257 0.072 Uiso 1 1 calc R
C70 C 0.6317(2) 0.53536(13) 0.15713(13) 0.0477(6) Uani 1 1 d .
H70A H 0.5875 0.5428 0.1979 0.072 Uiso 1 1 calc R
H70B H 0.6110 0.5724 0.1290 0.072 Uiso 1 1 calc R
H70C H 0.7123 0.5466 0.1754 0.072 Uiso 1 1 calc R
C71 C 0.6746(2) 0.43511(14) 0.04546(12) 0.0431(5) Uani 1 1 d .
H71A H 0.7554 0.4423 0.0633 0.065 Uiso 1 1 calc R
H71B H 0.6582 0.4740 0.0185 0.065 Uiso 1 1 calc R
H71C H 0.6538 0.3801 0.0135 0.065 Uiso 1 1 calc R
C72 C 0.0179(6) 0.8368(4) 0.3822(3) 0.166(3) Uani 1 1 d .
H72A H 0.0290 0.8588 0.3417 0.248 Uiso 1 1 calc R
H72B H -0.0270 0.7840 0.3641 0.248 Uiso 1 1 calc R
H72C H 0.0916 0.8306 0.4062 0.248 Uiso 1 1 calc R
C73 C -0.0420(5) 0.8925(3) 0.4348(3) 0.1300(18) Uani 1 1 d .
H73A H -0.0643 0.8659 0.4712 0.156 Uiso 1 1 calc R
H73B H -0.1119 0.9038 0.4091 0.156 Uiso 1 1 calc R
C74 C 0.0289(4) 0.9709(3) 0.4730(2) 0.0962(12) Uani 1 1 d .
H74A H 0.0511 0.9971 0.4364 0.115 Uiso 1 1 calc R
H74B H 0.0988 0.9592 0.4984 0.115 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N2 Sc1 N1 86.50(6) . .
N2 Sc1 P2 109.96(4) . .
N1 Sc1 P2 110.42(4) . .
N2 Sc1 P1 105.01(4) . .
N1 Sc1 P1 106.29(4) . .
P2 Sc1 P1 129.97(2) . .
N2 Sc1 C67 127.52(6) . .
N1 Sc1 C67 132.26(6) . .
P2 Sc1 C67 89.98(4) . .
P1 Sc1 C67 40.01(4) . .
N2 Sc1 Sc2 132.06(4) . .
N1 Sc1 Sc2 137.12(5) . .
P2 Sc1 Sc2 46.312(14) . .
P1 Sc1 Sc2 83.676(16) . .
C67 Sc1 Sc2 43.67(4) . .
N7 Sc2 N5 108.89(6) . .
N7 Sc2 N4 111.51(6) . .
N5 Sc2 N4 88.41(6) . .
N7 Sc2 C67 33.38(6) . .
N5 Sc2 C67 125.83(6) . .
N4 Sc2 C67 132.80(6) . .
N7 Sc2 P2 123.72(5) . .
N5 Sc2 P2 106.01(5) . .
N4 Sc2 P2 112.20(4) . .
C67 Sc2 P2 90.36(4) . .
N7 Sc2 C29 135.19(6) . .
N5 Sc2 C29 26.77(6) . .
N4 Sc2 C29 74.85(6) . .
C67 Sc2 C29 149.12(6) . .
P2 Sc2 C29 89.65(4) . .
N7 Sc2 C27 137.93(6) . .
N5 Sc2 C27 74.82(6) . .
N4 Sc2 C27 27.17(5) . .
C67 Sc2 C27 157.03(5) . .
P2 Sc2 C27 93.04(4) . .
C29 Sc2 C27 53.69(5) . .
N7 Sc2 Sc1 79.82(4) . .
N5 Sc2 Sc1 127.77(4) . .
N4 Sc2 Sc1 137.70(4) . .
C67 Sc2 Sc1 46.44(4) . .
P2 Sc2 Sc1 43.923(14) . .
C29 Sc2 Sc1 126.53(4) . .
C27 Sc2 Sc1 132.36(4) . .
C67 P1 C51 123.99(9) . .
C67 P1 Sc1 70.02(6) . .
C51 P1 Sc1 165.95(7) . .
C59 P2 Sc1 147.97(6) . .
C59 P2 Sc2 121.60(6) . .
Sc1 P2 Sc2 89.765(19) . .
C2 N1 C14 119.00(15) . .
C2 N1 Sc1 114.93(12) . .
C14 N1 Sc1 125.83(12) . .
C4 N2 C6 119.42(16) . .
C4 N2 Sc1 114.44(12) . .
C6 N2 Sc1 124.33(12) . .
C7 N3 C11 115.03(17) . .
C7 N3 C8 113.78(18) . .
C11 N3 C8 115.01(18) . .
C27 N4 C39 118.93(14) . .
C27 N4 Sc2 106.40(11) . .
C39 N4 Sc2 132.77(11) . .
C29 N5 C31 120.58(16) . .
C29 N5 Sc2 107.24(12) . .
C31 N5 Sc2 127.89(13) . .
C32 N6 C36 117.17(19) . .
C32 N6 C33 113.8(2) . .
C36 N6 C33 116.16(19) . .
C67 N7 C68 128.76(16) . .
C67 N7 Sc2 87.92(11) . .
C68 N7 Sc2 142.94(13) . .
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 . .
N1 C2 C3 123.39(17) . .
N1 C2 C1 119.17(19) . .
C3 C2 C1 117.43(18) . .
C2 C3 C4 128.84(17) . .
C2 C3 H3 115.6 . .
C4 C3 H3 115.6 . .
N2 C4 C3 122.39(17) . .
N2 C4 C5 121.49(18) . .
C3 C4 C5 116.11(18) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C7 110.70(15) . .
N2 C6 H6A 109.5 . .
C7 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
N3 C7 C6 112.88(17) . .
N3 C7 H7A 109.0 . .
C6 C7 H7A 109.0 . .
N3 C7 H7B 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
N3 C8 C10 109.6(2) . .
N3 C8 C9 115.2(2) . .
C10 C8 C9 111.4(2) . .
N3 C8 H8 106.7 . .
C10 C8 H8 106.7 . .
C9 C8 H8 106.7 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 110.7(2) . .
N3 C11 C13 116.0(2) . .
C12 C11 C13 111.5(2) . .
N3 C11 H11 105.9 . .
C12 C11 H11 105.9 . .
C13 C11 H11 105.9 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C19 C14 C15 121.29(19) . .
C19 C14 N1 118.01(19) . .
C15 C14 N1 120.66(17) . .
C16 C15 C14 117.8(2) . .
C16 C15 C23 120.1(2) . .
C14 C15 C23 122.17(18) . .
C17 C16 C15 121.7(2) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C18 C17 C16 119.7(2) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C19 121.6(2) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C19 C14 117.9(2) . .
C18 C19 C20 120.0(2) . .
C14 C19 C20 122.06(19) . .
C22 C20 C19 111.8(2) . .
C22 C20 C21 110.1(2) . .
C19 C20 C21 112.0(2) . .
C22 C20 H20 107.6 . .
C19 C20 H20 107.6 . .
C21 C20 H20 107.6 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C15 110.9(2) . .
C25 C23 C24 111.4(2) . .
C15 C23 C24 112.30(19) . .
C25 C23 H23 107.3 . .
C15 C23 H23 107.3 . .
C24 C23 H23 107.3 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N4 C27 C28 122.78(16) . .
N4 C27 C26 120.32(16) . .
C28 C27 C26 116.90(16) . .
N4 C27 Sc2 46.44(8) . .
C28 C27 Sc2 81.67(11) . .
C26 C27 Sc2 151.45(13) . .
C27 C28 C29 130.57(17) . .
C27 C28 H28 114.7 . .
C29 C28 H28 114.7 . .
N5 C29 C28 122.93(17) . .
N5 C29 C30 121.77(18) . .
C28 C29 C30 115.30(18) . .
N5 C29 Sc2 45.99(9) . .
C28 C29 Sc2 81.84(11) . .
C30 C29 Sc2 152.62(14) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N5 C31 C32 112.67(16) . .
N5 C31 H31A 109.1 . .
C32 C31 H31A 109.1 . .
N5 C31 H31B 109.1 . .
C32 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
N6 C32 C31 110.82(17) . .
N6 C32 H32A 109.5 . .
C31 C32 H32A 109.5 . .
N6 C32 H32B 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
N6 C33 C34 111.8(3) . .
N6 C33 C35 114.5(2) . .
C34 C33 C35 111.8(3) . .
N6 C33 H33 106.0 . .
C34 C33 H33 106.0 . .
C35 C33 H33 106.0 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N6 C36 C38 115.8(2) . .
N6 C36 C37 110.4(2) . .
C38 C36 C37 109.0(3) . .
N6 C36 H36 107.1 . .
C38 C36 H36 107.1 . .
C37 C36 H36 107.1 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C44 121.10(17) . .
C40 C39 N4 119.58(17) . .
C44 C39 N4 119.31(16) . .
C41 C40 C39 117.93(19) . .
C41 C40 C48 118.52(18) . .
C39 C40 C48 123.51(16) . .
C42 C41 C40 121.5(2) . .
C42 C41 H41 119.3 . .
C40 C41 H41 119.3 . .
C43 C42 C41 119.8(2) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C42 C43 C44 121.8(2) . .
C42 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
C43 C44 C39 117.87(19) . .
C43 C44 C45 119.17(19) . .
C39 C44 C45 122.96(17) . .
C47 C45 C44 112.6(2) . .
C47 C45 C46 107.7(2) . .
C44 C45 C46 110.6(2) . .
C47 C45 H45 108.6 . .
C44 C45 H45 108.6 . .
C46 C45 H45 108.6 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C40 C48 C49 112.39(19) . .
C40 C48 C50 111.63(17) . .
C49 C48 C50 110.51(19) . .
C40 C48 H48 107.3 . .
C49 C48 H48 107.3 . .
C50 C48 H48 107.3 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C56 C51 C52 119.88(18) . .
C56 C51 P1 119.95(15) . .
C52 C51 P1 119.88(15) . .
C53 C52 C51 118.9(2) . .
C53 C52 C58 119.3(2) . .
C51 C52 C58 121.72(18) . .
C54 C53 C52 120.7(2) . .
C54 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
C55 C54 C53 120.3(2) . .
C55 C54 H54 119.9 . .
C53 C54 H54 119.9 . .
C54 C55 C56 121.2(2) . .
C54 C55 H55 119.4 . .
C56 C55 H55 119.4 . .
C55 C56 C51 119.0(2) . .
C55 C56 C57 119.4(2) . .
C51 C56 C57 121.7(2) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C52 C58 H58A 109.5 . .
C52 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C52 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C64 C59 C60 119.79(18) . .
C64 C59 P2 120.40(16) . .
C60 C59 P2 119.80(15) . .
C61 C60 C59 118.8(2) . .
C61 C60 C66 120.1(2) . .
C59 C60 C66 121.07(18) . .
C62 C61 C60 121.1(3) . .
C62 C61 H61 119.5 . .
C60 C61 H61 119.5 . .
C63 C62 C61 119.9(2) . .
C63 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C62 C63 C64 121.6(2) . .
C62 C63 H63 119.2 . .
C64 C63 H63 119.2 . .
C63 C64 C59 118.7(2) . .
C63 C64 C65 119.8(2) . .
C59 C64 C65 121.46(19) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C60 C66 H66A 109.5 . .
C60 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C60 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N7 C67 P1 141.41(14) . .
N7 C67 Sc2 58.70(9) . .
P1 C67 Sc2 159.85(10) . .
N7 C67 Sc1 148.57(12) . .
P1 C67 Sc1 69.98(6) . .
Sc2 C67 Sc1 89.88(6) . .
N7 C68 C71 109.46(16) . .
N7 C68 C70 105.87(16) . .
C71 C68 C70 110.8(2) . .
N7 C68 C69 110.71(18) . .
C71 C68 C69 111.40(18) . .
C70 C68 C69 108.44(19) . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C68 C71 H71A 109.5 . .
C68 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C68 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C73 C72 H72A 109.5 . .
C73 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C73 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C72 C73 C74 112.6(5) . .
C72 C73 H73A 109.1 . .
C74 C73 H73A 109.1 . .
C72 C73 H73B 109.1 . .
C74 C73 H73B 109.1 . .
H73A C73 H73B 107.8 . .
C73 C74 C74 114.2(5) . 2_576
C73 C74 H74A 108.7 . .
C74 C74 H74A 108.7 2_576 .
C73 C74 H74B 108.7 . .
C74 C74 H74B 108.7 2_576 .
H74A C74 H74B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 N2 2.1201(15) .
Sc1 N1 2.1286(15) .
Sc1 P2 2.4164(6) .
Sc1 P1 2.5238(6) .
Sc1 C67 2.5244(18) .
Sc1 Sc2 3.4834(5) .
Sc2 N7 2.0567(16) .
Sc2 N5 2.1241(16) .
Sc2 N4 2.1364(15) .
Sc2 C67 2.4055(17) .
Sc2 P2 2.5189(6) .
Sc2 C29 2.8207(19) .
Sc2 C27 2.8284(18) .
P1 C67 1.7268(17) .
P1 C51 1.8388(18) .
P2 C59 1.8209(18) .
N1 C2 1.334(2) .
N1 C14 1.440(2) .
N2 C4 1.332(2) .
N2 C6 1.471(2) .
N3 C7 1.453(3) .
N3 C11 1.477(3) .
N3 C8 1.482(3) .
N4 C27 1.346(2) .
N4 C39 1.435(2) .
N5 C29 1.330(2) .
N5 C31 1.468(2) .
N6 C32 1.451(3) .
N6 C36 1.468(3) .
N6 C33 1.472(3) .
N7 C67 1.324(2) .
N7 C68 1.496(2) .
C1 C2 1.518(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.395(3) .
C3 C4 1.411(3) .
C3 H3 0.9500 .
C4 C5 1.513(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.534(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C10 1.520(4) .
C8 C9 1.528(4) .
C8 H8 1.0000 .
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 C12 1.510(4) .
C11 C13 1.532(4) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C19 1.402(3) .
C14 C15 1.405(3) .
C15 C16 1.397(3) .
C15 C23 1.517(3) .
C16 C17 1.371(4) .
C16 H16 0.9500 .
C17 C18 1.371(4) .
C17 H17 0.9500 .
C18 C19 1.398(3) .
C18 H18 0.9500 .
C19 C20 1.520(4) .
C20 C22 1.503(4) .
C20 C21 1.532(4) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.517(4) .
C23 C24 1.528(3) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.512(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.400(3) .
C28 C29 1.408(3) .
C28 H28 0.9500 .
C29 C30 1.514(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.529(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.512(4) .
C33 C35 1.545(5) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C38 1.519(4) .
C36 C37 1.521(4) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.407(3) .
C39 C44 1.412(3) .
C40 C41 1.400(3) .
C40 C48 1.520(3) .
C41 C42 1.377(3) .
C41 H41 0.9500 .
C42 C43 1.374(3) .
C42 H42 0.9500 .
C43 C44 1.394(3) .
C43 H43 0.9500 .
C44 C45 1.525(3) .
C45 C47 1.525(4) .
C45 C46 1.536(4) .
C45 H45 1.0000 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.525(3) .
C48 C50 1.530(3) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C56 1.401(3) .
C51 C52 1.406(3) .
C52 C53 1.398(3) .
C52 C58 1.507(3) .
C53 C54 1.372(4) .
C53 H53 0.9500 .
C54 C55 1.369(4) .
C54 H54 0.9500 .
C55 C56 1.391(3) .
C55 H55 0.9500 .
C56 C57 1.520(3) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C64 1.405(3) .
C59 C60 1.412(3) .
C60 C61 1.399(3) .
C60 C66 1.498(3) .
C61 C62 1.379(4) .
C61 H61 0.9500 .
C62 C63 1.361(4) .
C62 H62 0.9500 .
C63 C64 1.401(3) .
C63 H63 0.9500 .
C64 C65 1.504(4) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C68 C71 1.517(3) .
C68 C70 1.519(3) .
C68 C69 1.533(3) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 C73 1.482(7) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.502(7) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C74 1.502(8) 2_576
C74 H74A 0.9900 .
C74 H74B 0.9900 .
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_4
N2 Sc1 Sc2 N7 -104.54(7) .
N1 Sc1 Sc2 N7 107.16(8) .
P2 Sc1 Sc2 N7 178.52(5) .
P1 Sc1 Sc2 N7 -0.01(5) .
C67 Sc1 Sc2 N7 -0.49(7) .
N2 Sc1 Sc2 N5 149.38(8) .
N1 Sc1 Sc2 N5 1.08(9) .
P2 Sc1 Sc2 N5 72.44(6) .
P1 Sc1 Sc2 N5 -106.09(6) .
C67 Sc1 Sc2 N5 -106.57(8) .
N2 Sc1 Sc2 N4 6.32(8) .
N1 Sc1 Sc2 N4 -141.98(9) .
P2 Sc1 Sc2 N4 -70.62(6) .
P1 Sc1 Sc2 N4 110.85(6) .
C67 Sc1 Sc2 N4 110.37(8) .
N2 Sc1 Sc2 C67 -104.05(8) .
N1 Sc1 Sc2 C67 107.65(8) .
P2 Sc1 Sc2 C67 179.01(6) .
P1 Sc1 Sc2 C67 0.48(5) .
N2 Sc1 Sc2 P2 76.94(6) .
N1 Sc1 Sc2 P2 -71.36(7) .
P1 Sc1 Sc2 P2 -178.53(3) .
C67 Sc1 Sc2 P2 -179.01(6) .
N2 Sc1 Sc2 C29 115.64(8) .
N1 Sc1 Sc2 C29 -32.65(8) .
P2 Sc1 Sc2 C29 38.71(5) .
P1 Sc1 Sc2 C29 -139.83(5) .
C67 Sc1 Sc2 C29 -140.30(7) .
N2 Sc1 Sc2 C27 44.42(8) .
N1 Sc1 Sc2 C27 -103.88(8) .
P2 Sc1 Sc2 C27 -32.52(5) .
P1 Sc1 Sc2 C27 148.95(5) .
C67 Sc1 Sc2 C27 148.47(7) .
N2 Sc1 P1 C67 131.41(7) .
N1 Sc1 P1 C67 -137.88(7) .
P2 Sc1 P1 C67 -1.90(7) .
Sc2 Sc1 P1 C67 -0.51(6) .
N2 Sc1 P1 C51 -44.6(3) .
N1 Sc1 P1 C51 46.1(3) .
P2 Sc1 P1 C51 -177.9(3) .
C67 Sc1 P1 C51 -176.0(3) .
Sc2 Sc1 P1 C51 -176.5(3) .
N2 Sc1 P2 C59 61.39(14) .
N1 Sc1 P2 C59 -32.39(15) .
P1 Sc1 P2 C59 -167.01(13) .
C67 Sc1 P2 C59 -168.23(14) .
Sc2 Sc1 P2 C59 -168.91(14) .
N2 Sc1 P2 Sc2 -129.69(5) .
N1 Sc1 P2 Sc2 136.53(5) .
P1 Sc1 P2 Sc2 1.90(3) .
C67 Sc1 P2 Sc2 0.68(4) .
N7 Sc2 P2 C59 171.37(10) .
N5 Sc2 P2 C59 44.75(9) .
N4 Sc2 P2 C59 -50.17(9) .
C67 Sc2 P2 C59 172.41(9) .
C29 Sc2 P2 C59 23.29(9) .
C27 Sc2 P2 C59 -30.32(9) .
Sc1 Sc2 P2 C59 173.12(9) .
N7 Sc2 P2 Sc1 -1.75(6) .
N5 Sc2 P2 Sc1 -128.37(5) .
N4 Sc2 P2 Sc1 136.71(5) .
C67 Sc2 P2 Sc1 -0.72(4) .
C29 Sc2 P2 Sc1 -149.84(4) .
C27 Sc2 P2 Sc1 156.56(4) .
N2 Sc1 N1 C2 47.97(14) .
P2 Sc1 N1 C2 157.98(12) .
P1 Sc1 N1 C2 -56.65(14) .
C67 Sc1 N1 C2 -92.29(15) .
Sc2 Sc1 N1 C2 -155.04(11) .
N2 Sc1 N1 C14 -137.75(15) .
P2 Sc1 N1 C14 -27.74(16) .
P1 Sc1 N1 C14 117.63(14) .
C67 Sc1 N1 C14 82.00(16) .
Sc2 Sc1 N1 C14 19.24(18) .
N1 Sc1 N2 C4 -51.12(13) .
P2 Sc1 N2 C4 -161.59(11) .
P1 Sc1 N2 C4 54.81(13) .
C67 Sc1 N2 C4 92.25(14) .
Sc2 Sc1 N2 C4 149.87(11) .
N1 Sc1 N2 C6 144.35(14) .
P2 Sc1 N2 C6 33.88(14) .
P1 Sc1 N2 C6 -109.72(13) .
C67 Sc1 N2 C6 -72.28(15) .
Sc2 Sc1 N2 C6 -14.66(16) .
N7 Sc2 N4 C27 -168.39(12) .
N5 Sc2 N4 C27 -58.69(12) .
C67 Sc2 N4 C27 160.74(11) .
P2 Sc2 N4 C27 47.97(12) .
C29 Sc2 N4 C27 -35.30(11) .
Sc1 Sc2 N4 C27 92.94(12) .
N7 Sc2 N4 C39 28.04(18) .
N5 Sc2 N4 C39 137.74(16) .
C67 Sc2 N4 C39 -2.8(2) .
P2 Sc2 N4 C39 -115.60(15) .
C29 Sc2 N4 C39 161.14(17) .
C27 Sc2 N4 C39 -163.6(2) .
Sc1 Sc2 N4 C39 -70.63(18) .
N7 Sc2 N5 C29 170.54(12) .
N4 Sc2 N5 C29 58.32(13) .
C67 Sc2 N5 C29 -156.77(11) .
P2 Sc2 N5 C29 -54.34(13) .
C27 Sc2 N5 C29 34.48(12) .
Sc1 Sc2 N5 C29 -97.82(12) .
N7 Sc2 N5 C31 -33.03(17) .
N4 Sc2 N5 C31 -145.25(16) .
C67 Sc2 N5 C31 -0.34(18) .
P2 Sc2 N5 C31 102.10(15) .
C29 Sc2 N5 C31 156.4(2) .
C27 Sc2 N5 C31 -169.09(16) .
Sc1 Sc2 N5 C31 58.62(17) .
N5 Sc2 N7 C67 127.25(10) .
N4 Sc2 N7 C67 -136.82(10) .
P2 Sc2 N7 C67 1.88(12) .
C29 Sc2 N7 C67 133.29(10) .
C27 Sc2 N7 C67 -144.70(10) .
Sc1 Sc2 N7 C67 0.65(9) .
N5 Sc2 N7 C68 -45.3(2) .
N4 Sc2 N7 C68 50.7(2) .
C67 Sc2 N7 C68 -172.5(3) .
P2 Sc2 N7 C68 -170.64(19) .
C29 Sc2 N7 C68 -39.2(3) .
C27 Sc2 N7 C68 42.8(3) .
Sc1 Sc2 N7 C68 -171.9(2) .
C14 N1 C2 C3 161.61(19) .
Sc1 N1 C2 C3 -23.7(2) .
C14 N1 C2 C1 -17.6(3) .
Sc1 N1 C2 C1 157.09(17) .
N1 C2 C3 C4 -18.4(3) .
C1 C2 C3 C4 160.8(2) .
C6 N2 C4 C3 -164.50(17) .
Sc1 N2 C4 C3 30.1(2) .
C6 N2 C4 C5 14.6(3) .
Sc1 N2 C4 C5 -150.78(16) .
C2 C3 C4 N2 14.6(3) .
C2 C3 C4 C5 -164.5(2) .
C4 N2 C6 C7 75.6(2) .
Sc1 N2 C6 C7 -120.55(15) .
C11 N3 C7 C6 68.1(2) .
C8 N3 C7 C6 -156.24(19) .
N2 C6 C7 N3 -179.12(16) .
C7 N3 C8 C10 84.2(3) .
C11 N3 C8 C10 -140.1(2) .
C7 N3 C8 C9 -42.3(3) .
C11 N3 C8 C9 93.4(3) .
C7 N3 C11 C12 -152.2(2) .
C8 N3 C11 C12 72.7(3) .
C7 N3 C11 C13 79.4(3) .
C8 N3 C11 C13 -55.7(3) .
C2 N1 C14 C19 -82.8(2) .
Sc1 N1 C14 C19 103.15(19) .
C2 N1 C14 C15 99.7(2) .
Sc1 N1 C14 C15 -74.3(2) .
C19 C14 C15 C16 1.1(3) .
N1 C14 C15 C16 178.49(19) .
C19 C14 C15 C23 -178.6(2) .
N1 C14 C15 C23 -1.2(3) .
C14 C15 C16 C17 0.8(4) .
C23 C15 C16 C17 -179.6(2) .
C15 C16 C17 C18 -1.6(4) .
C16 C17 C18 C19 0.6(4) .
C17 C18 C19 C14 1.2(4) .
C17 C18 C19 C20 -176.4(2) .
C15 C14 C19 C18 -2.0(3) .
N1 C14 C19 C18 -179.50(19) .
C15 C14 C19 C20 175.5(2) .
N1 C14 C19 C20 -2.0(3) .
C18 C19 C20 C22 66.8(3) .
C14 C19 C20 C22 -110.6(3) .
C18 C19 C20 C21 -57.2(3) .
C14 C19 C20 C21 125.3(3) .
C16 C15 C23 C25 -66.6(3) .
C14 C15 C23 C25 113.0(2) .
C16 C15 C23 C24 58.8(3) .
C14 C15 C23 C24 -121.6(2) .
C39 N4 C27 C28 -161.96(18) .
Sc2 N4 C27 C28 31.8(2) .
C39 N4 C27 C26 18.3(3) .
Sc2 N4 C27 C26 -148.00(15) .
C39 N4 C27 Sc2 166.3(2) .
N7 Sc2 C27 N4 16.22(16) .
N5 Sc2 C27 N4 117.76(13) .
C67 Sc2 C27 N4 -38.3(2) .
P2 Sc2 C27 N4 -136.47(12) .
C29 Sc2 C27 N4 136.20(14) .
Sc1 Sc2 C27 N4 -114.55(11) .
N7 Sc2 C27 C28 -137.21(12) .
N5 Sc2 C27 C28 -35.67(11) .
N4 Sc2 C27 C28 -153.43(18) .
C67 Sc2 C27 C28 168.23(14) .
P2 Sc2 C27 C28 70.10(11) .
C29 Sc2 C27 C28 -17.23(11) .
Sc1 Sc2 C27 C28 92.02(11) .
N7 Sc2 C27 C26 89.3(3) .
N5 Sc2 C27 C26 -169.1(3) .
N4 Sc2 C27 C26 73.1(3) .
C67 Sc2 C27 C26 34.8(4) .
P2 Sc2 C27 C26 -63.3(3) .
C29 Sc2 C27 C26 -150.7(3) .
Sc1 Sc2 C27 C26 -41.4(3) .
N4 C27 C28 C29 16.3(3) .
C26 C27 C28 C29 -163.9(2) .
Sc2 C27 C28 C29 39.0(2) .
C31 N5 C29 C28 170.90(18) .
Sc2 N5 C29 C28 -30.6(2) .
C31 N5 C29 C30 -9.9(3) .
Sc2 N5 C29 C30 148.65(16) .
C31 N5 C29 Sc2 -158.5(2) .
C27 C28 C29 N5 -17.4(3) .
C27 C28 C29 C30 163.3(2) .
C27 C28 C29 Sc2 -39.1(2) .
N7 Sc2 C29 N5 -12.75(16) .
N4 Sc2 C29 N5 -118.21(13) .
C67 Sc2 C29 N5 38.54(18) .
P2 Sc2 C29 N5 128.65(12) .
C27 Sc2 C29 N5 -137.32(14) .
Sc1 Sc2 C29 N5 102.94(12) .
N7 Sc2 C29 C28 141.68(11) .
N5 Sc2 C29 C28 154.43(19) .
N4 Sc2 C29 C28 36.23(11) .
C67 Sc2 C29 C28 -167.03(12) .
P2 Sc2 C29 C28 -76.92(11) .
C27 Sc2 C29 C28 17.12(10) .
Sc1 Sc2 C29 C28 -102.63(11) .
N7 Sc2 C29 C30 -86.9(3) .
N5 Sc2 C29 C30 -74.1(3) .
N4 Sc2 C29 C30 167.7(3) .
C67 Sc2 C29 C30 -35.6(4) .
P2 Sc2 C29 C30 54.5(3) .
C27 Sc2 C29 C30 148.6(3) .
Sc1 Sc2 C29 C30 28.8(3) .
C29 N5 C31 C32 -80.5(2) .
Sc2 N5 C31 C32 125.82(17) .
C36 N6 C32 C31 134.1(2) .
C33 N6 C32 C31 -85.7(3) .
N5 C31 C32 N6 177.76(18) .
C32 N6 C33 C34 148.8(2) .
C36 N6 C33 C34 -70.6(3) .
C32 N6 C33 C35 -82.7(3) .
C36 N6 C33 C35 57.8(3) .
C32 N6 C36 C38 45.5(3) .
C33 N6 C36 C38 -93.7(3) .
C32 N6 C36 C37 -79.0(3) .
C33 N6 C36 C37 141.8(3) .
C27 N4 C39 C40 -109.6(2) .
Sc2 N4 C39 C40 52.3(2) .
C27 N4 C39 C44 71.8(2) .
Sc2 N4 C39 C44 -126.30(17) .
C44 C39 C40 C41 -0.7(3) .
N4 C39 C40 C41 -179.32(17) .
C44 C39 C40 C48 -178.31(18) .
N4 C39 C40 C48 3.1(3) .
C39 C40 C41 C42 -0.9(3) .
C48 C40 C41 C42 176.9(2) .
C40 C41 C42 C43 1.6(4) .
C41 C42 C43 C44 -0.8(4) .
C42 C43 C44 C39 -0.7(3) .
C42 C43 C44 C45 179.6(2) .
C40 C39 C44 C43 1.5(3) .
N4 C39 C44 C43 -179.88(18) .
C40 C39 C44 C45 -178.9(2) .
N4 C39 C44 C45 -0.3(3) .
C43 C44 C45 C47 51.6(3) .
C39 C44 C45 C47 -128.0(2) .
C43 C44 C45 C46 -68.9(3) .
C39 C44 C45 C46 111.5(3) .
C41 C40 C48 C49 61.9(2) .
C39 C40 C48 C49 -120.5(2) .
C41 C40 C48 C50 -62.9(3) .
C39 C40 C48 C50 114.7(2) .
C67 P1 C51 C56 -87.45(19) .
Sc1 P1 C51 C56 88.0(3) .
C67 P1 C51 C52 98.74(18) .
Sc1 P1 C51 C52 -85.8(3) .
C56 C51 C52 C53 2.6(3) .
P1 C51 C52 C53 176.43(18) .
C56 C51 C52 C58 -175.4(2) .
P1 C51 C52 C58 -1.5(3) .
C51 C52 C53 C54 -1.9(4) .
C58 C52 C53 C54 176.2(3) .
C52 C53 C54 C55 0.2(5) .
C53 C54 C55 C56 0.8(5) .
C54 C55 C56 C51 -0.1(4) .
C54 C55 C56 C57 -179.7(3) .
C52 C51 C56 C55 -1.7(3) .
P1 C51 C56 C55 -175.5(2) .
C52 C51 C56 C57 178.0(2) .
P1 C51 C56 C57 4.2(3) .
Sc1 P2 C59 C64 78.1(2) .
Sc2 P2 C59 C64 -88.89(16) .
Sc1 P2 C59 C60 -102.96(18) .
Sc2 P2 C59 C60 90.09(16) .
C64 C59 C60 C61 -1.0(3) .
P2 C59 C60 C61 -179.96(17) .
C64 C59 C60 C66 178.7(2) .
P2 C59 C60 C66 -0.3(3) .
C59 C60 C61 C62 1.5(4) .
C66 C60 C61 C62 -178.1(2) .
C60 C61 C62 C63 -1.5(4) .
C61 C62 C63 C64 0.9(4) .
C62 C63 C64 C59 -0.4(4) .
C62 C63 C64 C65 -178.9(3) .
C60 C59 C64 C63 0.4(3) .
P2 C59 C64 C63 179.41(17) .
C60 C59 C64 C65 178.9(2) .
P2 C59 C64 C65 -2.1(3) .
C68 N7 C67 P1 -4.2(3) .
Sc2 N7 C67 P1 -178.40(18) .
C68 N7 C67 Sc2 174.2(2) .
C68 N7 C67 Sc1 172.54(17) .
Sc2 N7 C67 Sc1 -1.7(2) .
C51 P1 C67 N7 -3.0(3) .
Sc1 P1 C67 N7 178.2(2) .
C51 P1 C67 Sc2 -179.0(2) .
Sc1 P1 C67 Sc2 2.1(2) .
C51 P1 C67 Sc1 178.83(9) .
N5 Sc2 C67 N7 -68.27(12) .
N4 Sc2 C67 N7 60.18(13) .
P2 Sc2 C67 N7 -178.44(10) .
C29 Sc2 C67 N7 -88.52(14) .
C27 Sc2 C67 N7 82.89(18) .
Sc1 Sc2 C67 N7 -179.12(12) .
N7 Sc2 C67 P1 177.1(3) .
N5 Sc2 C67 P1 108.8(3) .
N4 Sc2 C67 P1 -122.7(3) .
P2 Sc2 C67 P1 -1.3(3) .
C29 Sc2 C67 P1 88.6(3) .
C27 Sc2 C67 P1 -100.0(3) .
Sc1 Sc2 C67 P1 -2.0(2) .
N7 Sc2 C67 Sc1 179.12(12) .
N5 Sc2 C67 Sc1 110.85(7) .
N4 Sc2 C67 Sc1 -120.69(7) .
P2 Sc2 C67 Sc1 0.69(4) .
C29 Sc2 C67 Sc1 90.60(11) .
C27 Sc2 C67 Sc1 -97.99(14) .
N2 Sc1 C67 N7 116.2(2) .
N1 Sc1 C67 N7 -117.4(2) .
P2 Sc1 C67 N7 0.7(2) .
P1 Sc1 C67 N7 -177.8(3) .
Sc2 Sc1 C67 N7 1.4(2) .
N2 Sc1 C67 P1 -65.98(8) .
N1 Sc1 C67 P1 60.45(9) .
P2 Sc1 C67 P1 178.55(5) .
Sc2 Sc1 C67 P1 179.26(8) .
N2 Sc1 C67 Sc2 114.76(6) .
N1 Sc1 C67 Sc2 -118.81(7) .
P2 Sc1 C67 Sc2 -0.71(4) .
P1 Sc1 C67 Sc2 -179.26(8) .
C67 N7 C68 C71 -60.1(3) .
Sc2 N7 C68 C71 110.3(2) .
C67 N7 C68 C70 -179.56(19) .
Sc2 N7 C68 C70 -9.2(3) .
C67 N7 C68 C69 63.1(3) .
Sc2 N7 C68 C69 -126.5(2) .
C72 C73 C74 C74 -179.9(5) 2_576
