#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/48/1514866.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_1514866
loop_
_publ_author_name
'Feng, Yongqiang'
'Wang, Taishan'
'Wu, Jingyi'
'Feng, Lai'
'Xiang, Junfeng'
'Ma, Yihan'
'Zhang, Zhuxia'
'Jiang, Li'
'Shu, Chunying'
'Wang, Chunru'
_publ_section_title
;
 Structural and electronic studies of metal carbide clusterfullerene
 Sc2C2@Cs-C72.
;
_journal_issue                   15
_journal_name_full               Nanoscale
_journal_page_first              6704
_journal_page_last               6707
_journal_paper_doi               10.1039/c3nr01739g
_journal_volume                  5
_journal_year                    2013
_chemical_formula_moiety
'C74 Sc2, C36 H44 N4 Ni, 1.56(C6 H6), 0.45(C H Cl3)'
_chemical_formula_sum            'C119.81 H53.81 Cl1.25 N4 Ni Sc2'
_chemical_formula_weight         1742.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.07
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.054
_cell_length_b                   15.018
_cell_length_c                   19.103
_cell_measurement_temperature    173(2)
_cell_volume                     7169.587
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26990
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.8963
_exptl_absorpt_correction_T_min  0.8501
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     2799
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1459P)²+19.0893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2906
_reflns_number_gt                7273
_reflns_number_total             8498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nr01739g.txt
_cod_data_source_block           sc2c74-ii
_cod_original_cell_volume        7169.6
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1514866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.47916(3) 0.0000 0.08604(4) 0.0307(3) Uani 1 2 d S . .
N3 N 0.5329(2) 0.0000 0.1664(3) 0.0360(11) Uani 1 2 d S . .
N1 N 0.42302(18) 0.0000 0.0084(3) 0.0323(10) Uani 1 2 d S . .
N2 N 0.47798(13) 0.1308(2) 0.0872(2) 0.0353(8) Uani 1 1 d . . .
C8P C 0.39780(16) 0.0725(3) -0.0225(2) 0.0345(9) Uani 1 1 d . . .
C6P C 0.44641(17) 0.1865(3) 0.0448(3) 0.0384(10) Uani 1 1 d . . .
C3P C 0.50770(17) 0.1872(3) 0.1317(3) 0.0386(10) Uani 1 1 d . . .
C1P C 0.55519(17) 0.0721(3) 0.2013(3) 0.0390(10) Uani 1 1 d . . .
C2P C 0.54429(18) 0.1595(3) 0.1849(3) 0.0417(10) Uani 1 1 d . . .
H2P H 0.5632 0.2040 0.2119 0.050 Uiso 1 1 calc R . .
C7P C 0.40932(17) 0.1602(3) -0.0070(3) 0.0386(10) Uani 1 1 d . . .
H7P H 0.3905 0.2049 -0.0338 0.046 Uiso 1 1 calc R . .
C9P C 0.35595(16) 0.0447(3) -0.0748(2) 0.0386(10) Uani 1 1 d . . .
C5P C 0.45638(18) 0.2787(3) 0.0636(3) 0.0438(11) Uani 1 1 d . . .
C4P C 0.49440(19) 0.2793(3) 0.1171(3) 0.0452(11) Uani 1 1 d . . .
C12P C 0.4272(2) 0.3562(3) 0.0285(3) 0.0547(14) Uani 1 1 d . . .
H12A H 0.4245 0.3467 -0.0229 0.066 Uiso 1 1 calc R . .
H12B H 0.4481 0.4112 0.0384 0.066 Uiso 1 1 calc R . .
C16P C 0.59068(18) 0.0448(3) 0.2607(3) 0.0439(11) Uani 1 1 d . . .
C10P C 0.31841(18) 0.1072(4) -0.1145(3) 0.0459(11) Uani 1 1 d . . .
H10A H 0.3035 0.0778 -0.1580 0.055 Uiso 1 1 calc R . .
H10B H 0.3383 0.1607 -0.1281 0.055 Uiso 1 1 calc R . .
C14P C 0.5177(2) 0.3563(3) 0.1592(4) 0.0624(16) Uani 1 1 d . . .
H14A H 0.5122 0.4117 0.1315 0.075 Uiso 1 1 calc R . .
H14B H 0.5567 0.3472 0.1681 0.075 Uiso 1 1 calc R . .
C11P C 0.2725(2) 0.1352(5) -0.0702(4) 0.0676(17) Uani 1 1 d . . .
H11A H 0.2483 0.1754 -0.0975 0.101 Uiso 1 1 calc R . .
H11B H 0.2871 0.1658 -0.0278 0.101 Uiso 1 1 calc R . .
H11C H 0.2527 0.0823 -0.0569 0.101 Uiso 1 1 calc R . .
C17P C 0.6186(2) 0.1078(4) 0.3122(3) 0.0560(14) Uani 1 1 d . . .
H17A H 0.6346 0.1570 0.2862 0.067 Uiso 1 1 calc R . .
H17B H 0.6479 0.0759 0.3391 0.067 Uiso 1 1 calc R . .
C18P C 0.5803(3) 0.1470(5) 0.3635(3) 0.0726(18) Uani 1 1 d . . .
H18A H 0.6000 0.1877 0.3960 0.109 Uiso 1 1 calc R . .
H18B H 0.5649 0.0986 0.3901 0.109 Uiso 1 1 calc R . .
H18C H 0.5515 0.1795 0.3371 0.109 Uiso 1 1 calc R . .
C13P C 0.3712(2) 0.3686(4) 0.0533(4) 0.0729(19) Uani 1 1 d . . .
H13A H 0.3538 0.4193 0.0288 0.109 Uiso 1 1 calc R . .
H13B H 0.3736 0.3798 0.1040 0.109 Uiso 1 1 calc R . .
H13C H 0.3500 0.3146 0.0431 0.109 Uiso 1 1 calc R . .
C15P C 0.4928(3) 0.3677(5) 0.2295(4) 0.091(3) Uani 1 1 d . . .
H15A H 0.5090 0.4192 0.2544 0.136 Uiso 1 1 calc R . .
H15B H 0.4992 0.3140 0.2579 0.136 Uiso 1 1 calc R . .
H15C H 0.4541 0.3773 0.2211 0.136 Uiso 1 1 calc R . .
C01A C 0.2639(11) 0.1541(16) 0.4468(12) 0.195(13) Uani 0.50 1 d PDU A -1
C1A C 0.3312(10) 0.2548(13) 0.3121(11) 0.181(13) Uani 0.50 1 d PDU A -1
C2A C 0.2960(9) 0.2489(12) 0.2537(12) 0.139(9) Uani 0.50 1 d PDU A -1
C3A C 0.2422(11) 0.2289(13) 0.2556(15) 0.143(11) Uani 0.50 1 d PDU A -1
C4A C 0.2239(13) 0.2157(19) 0.3279(16) 0.189(13) Uani 0.50 1 d PDU A -1
C5A C 0.2632(10) 0.2193(13) 0.3919(13) 0.169(11) Uani 0.50 1 d PDU A -1
C6A C 0.3187(12) 0.2373(14) 0.3777(14) 0.191(12) Uani 0.50 1 d PDU A -1
C7A C 0.3534(10) 0.1815(18) 0.4248(16) 0.173(12) Uani 0.50 1 d PDU A -1
C8A C 0.4037(9) 0.1480(18) 0.4017(15) 0.184(12) Uani 0.50 1 d PDU A -1
C9A C 0.4124(8) 0.1680(17) 0.3326(12) 0.173(14) Uani 0.50 1 d PDU A -1
C10A C 0.3791(7) 0.2240(13) 0.2965(11) 0.152(9) Uani 0.50 1 d PDU A -1
C11A C 0.3755(7) 0.1987(14) 0.2281(10) 0.137(9) Uani 0.50 1 d PDU A -1
C12A C 0.3244(9) 0.2132(12) 0.2018(10) 0.124(8) Uani 0.50 1 d PDU A -1
C13A C 0.1777(9) 0.1056(18) 0.3982(12) 0.179(12) Uani 0.50 1 d PDU A -1
C14A C 0.1347(7) 0.0341(15) 0.3008(12) 0.157(11) Uani 0.50 1 d PDU A -1
C15A C 0.3186(12) 0.1302(17) 0.4670(12) 0.198(13) Uani 0.50 1 d PDU A -1
C16A C 0.4078(6) 0.1275(14) 0.2218(9) 0.123(8) Uani 0.50 1 d PDU A -1
C17A C 0.4313(7) 0.1077(14) 0.2880(12) 0.126(9) Uani 0.50 1 d PDU A -1
C18A C 0.3843(11) 0.0609(19) 0.1736(15) 0.130(10) Uani 0.50 1 d PDU A -1
C19A C 0.3361(10) 0.0716(17) 0.1299(13) 0.107(8) Uani 0.50 1 d PDU A -1
C20A C 0.3059(10) 0.1580(13) 0.1470(12) 0.118(8) Uani 0.50 1 d PDU A -1
C21A C 0.2477(8) 0.1396(14) 0.1469(11) 0.119(9) Uani 0.50 1 d PDU A -1
C22A C 0.2179(8) 0.1821(14) 0.1993(11) 0.123(8) Uani 0.50 1 d PDU A -1
C23A C 0.1593(10) -0.0275(16) 0.1847(14) 0.170(13) Uani 0.50 1 d PDU A -1
C24A C 0.1800(9) 0.1636(17) 0.3374(14) 0.180(12) Uani 0.50 1 d PDU A -1
C25A C 0.1536(8) 0.1196(18) 0.2780(11) 0.155(12) Uani 0.50 1 d PDU A -1
C26A C 0.1716(8) 0.1302(18) 0.2093(11) 0.160(11) Uani 0.50 1 d PDU A -1
C27A C 0.2187(9) 0.0598(16) 0.1249(10) 0.146(10) Uani 0.50 1 d PDU A -1
C29A C 0.2517(8) -0.012(2) 0.1059(8) 0.138(8) Uani 0.50 1 d PDU A -1
C30A C 0.3062(8) -0.0117(19) 0.1093(6) 0.093(6) Uani 0.50 1 d PDU A -1
C31A C 0.2196(9) 0.095(2) 0.4543(13) 0.199(13) Uani 0.50 1 d PDU A -1
C32A C 0.4149(9) 0.0614(16) 0.4249(12) 0.165(12) Uani 0.50 1 d PDU A -1
C33A C 0.4392(5) -0.0019(19) 0.3753(9) 0.143(7) Uani 1 2 d SDU A -1
C34A C 0.4438(6) 0.0175(18) 0.3029(11) 0.127(8) Uani 0.50 1 d PDU A -1
C35A C 0.1721(10) 0.0549(17) 0.1634(13) 0.171(12) Uani 0.50 1 d PDU A -1
C36A C 0.1380(8) -0.0389(14) 0.2507(13) 0.151(11) Uani 0.50 1 d PDU A -1
C37A C 0.3313(10) 0.0457(17) 0.4964(10) 0.151(10) Uani 0.50 1 d PDU A -1
C38A C 0.1491(8) 0.0249(16) 0.3749(12) 0.187(13) Uani 0.50 1 d PDU A -1
C41A C 0.2327(9) 0.0113(19) 0.4846(10) 0.211(12) Uani 0.50 1 d PDU A -1
C42A C 0.3821(7) 0.0085(18) 0.4734(8) 0.147(8) Uani 0.50 1 d PDU A -1
C61F C 0.2084(8) -0.2069(15) 0.3653(13) 0.156(11) Uani 0.50 1 d PDU A -1
C62F C 0.2854(8) -0.2618(15) 0.3347(10) 0.151(9) Uani 0.50 1 d PDU A -1
C63F C 0.2353(9) -0.2404(15) 0.3106(11) 0.181(13) Uani 0.50 1 d PDU A -1
C64F C 0.2903(8) -0.2423(17) 0.4047(11) 0.220(14) Uani 0.50 1 d PDU A -1
C65F C 0.2431(9) -0.2077(17) 0.4232(13) 0.207(14) Uani 0.50 1 d PDU A -1
C72F C 0.2884(10) -0.012(2) 0.5044(9) 0.205(11) Uani 0.50 1 d PDU A -1
C73F C 0.3451(10) -0.1438(18) 0.4688(15) 0.190(13) Uani 0.50 1 d PDU A -1
C74F C 0.2047(10) -0.069(2) 0.4613(13) 0.231(15) Uani 0.50 1 d PDU A -1
C75F C 0.3685(9) -0.2148(15) 0.3607(13) 0.140(9) Uani 0.50 1 d PDU A -1
C76F C 0.4297(6) -0.0477(12) 0.2530(9) 0.106(6) Uani 0.50 1 d PDU A -1
C77F C 0.1865(9) -0.1642(14) 0.2266(14) 0.175(13) Uani 0.50 1 d PDU A -1
C78F C 0.1890(9) -0.1053(19) 0.1692(12) 0.165(12) Uani 0.50 1 d PDU A -1
C79F C 0.1546(10) -0.1243(15) 0.2771(12) 0.183(15) Uani 0.50 1 d PDU A -1
C80F C 0.1650(11) -0.1455(16) 0.3479(16) 0.210(14) Uani 0.50 1 d PDU A -1
C81F C 0.1613(13) -0.066(2) 0.4027(15) 0.229(15) Uani 0.50 1 d PDU A -1
C82F C 0.2951(10) -0.1050(19) 0.4941(10) 0.172(12) Uani 0.50 1 d PDU A -1
C83F C 0.4219(9) -0.0937(14) 0.3922(10) 0.131(9) Uani 0.50 1 d PDU A -1
C84F C 0.4024(7) -0.0240(12) 0.1876(11) 0.106(9) Uani 0.50 1 d PDU A -1
C85F C 0.3229(9) -0.0936(18) 0.1330(10) 0.132(11) Uani 0.50 1 d PDU A -1
C86F C 0.2791(13) -0.1439(17) 0.1445(14) 0.137(11) Uani 0.50 1 d PDU A -1
C87F C 0.2762(12) -0.2079(15) 0.1987(13) 0.136(8) Uani 0.50 1 d PDU A -1
C88F C 0.2279(10) -0.2225(16) 0.2405(15) 0.161(12) Uani 0.50 1 d PDU A -1
C89F C 0.2439(12) -0.1428(19) 0.4676(14) 0.220(15) Uani 0.50 1 d PDU A -1
C90F C 0.3334(10) -0.2455(16) 0.3077(12) 0.190(13) Uani 0.50 1 d PDU A -1
C91F C 0.3687(9) -0.0965(17) 0.1657(13) 0.132(10) Uani 0.50 1 d PDU A -1
C92F C 0.3406(9) -0.2131(15) 0.4205(12) 0.213(14) Uani 0.50 1 d PDU A -1
C93F C 0.3745(11) -0.1651(16) 0.2170(15) 0.148(10) Uani 0.50 1 d PDU A -1
C94F C 0.2349(10) -0.094(2) 0.1280(14) 0.172(13) Uani 0.50 1 d PDU A -1
C95F C 0.4146(12) -0.1604(17) 0.3430(13) 0.154(11) Uani 0.50 1 d PDU A -1
C96F C 0.3869(8) -0.0878(14) 0.4533(9) 0.145(10) Uani 0.50 1 d PDU A -1
C97F C 0.4126(10) -0.1349(16) 0.2714(11) 0.154(11) Uani 0.50 1 d PDU A -1
C99F C 0.3287(12) -0.218(2) 0.2346(15) 0.153(10) Uani 0.50 1 d PDU A -1
Sc1 Sc 0.3376(2) 0.1188(3) 0.2923(3) 0.063(2) Uani 0.250(7) 1 d PU A 1
Sc2 Sc 0.3668(5) 0.0540(18) 0.3293(9) 0.228(17) Uani 0.212(8) 1 d PU . 2
Sc3 Sc 0.2103(5) 0.0495(13) 0.324(2) 0.190(13) Uani 0.197(14) 1 d PU . 3
Sc4 Sc 0.2874(3) 0.1348(5) 0.3494(4) 0.055(3) Uani 0.143(5) 1 d PU B 4
Sc5 Sc 0.2345(16) 0.0772(19) 0.3625(10) 0.121(13) Uani 0.123(13) 1 d PU . 5
Sc6 Sc 0.2659(19) 0.0000 0.4148(17) 0.140(17) Uani 0.089(10) 2 d SPU C 6
Sc7 Sc 0.224(2) 0.0000 0.393(3) 0.090(16) Uiso 0.058(11) 2 d SPU D 8
C21S C 0.2842(6) 0.5000 0.3441(8) 0.101(6) Uani 0.654(10) 2 d SPDU E 12
H21S H 0.2590 0.5000 0.3791 0.121 Uiso 0.654(10) 2 calc SPR E 12
C22S C 0.2670(6) 0.5000 0.2748(8) 0.106(7) Uani 0.654(10) 2 d SPDU E 12
H22S H 0.2296 0.5000 0.2622 0.127 Uiso 0.654(10) 2 calc SPR E 12
C23S C 0.3037(6) 0.5000 0.2205(8) 0.097(6) Uani 0.654(10) 2 d SPDU E 12
H23S H 0.2914 0.5000 0.1723 0.116 Uiso 0.654(10) 2 calc SPR E 12
C24S C 0.3562(6) 0.5000 0.2406(7) 0.087(5) Uani 0.654(10) 2 d SPDU E 12
H24S H 0.3813 0.5000 0.2056 0.104 Uiso 0.654(10) 2 calc SPR E 12
C25S C 0.3756(6) 0.5000 0.3133(7) 0.089(5) Uani 0.654(10) 2 d SPDU E 12
H25S H 0.4130 0.5000 0.3260 0.106 Uiso 0.654(10) 2 calc SPR E 12
C26S C 0.3396(3) 0.5000 0.3639(3) 0.098(7) Uani 0.654(10) 2 d SPDU E 12
H26S H 0.3518 0.5000 0.4121 0.117 Uiso 0.654(10) 2 calc SPR E 12
Cl12 Cl 0.2537(3) 0.4819 0.3121(3) 0.103(8) Uani 0.106(9) 1 d PR . 13
Cl11 Cl 0.3306(3) 0.4617 0.2045(3) 0.103(8) Uani 0.106(9) 1 d PR . 13
Cl13 Cl 0.3680(3) 0.4634 0.3534(3) 0.103(8) Uani 0.106(9) 1 d PR . 13
C01S C 0.3152(3) 0.4333 0.2910(3) 0.103(8) Uani 0.106(9) 1 d PR . 13
H01S H 0.3106 0.3611 0.2932 0.123 Uiso 0.106(9) 1 d PR . 13
Cl23 Cl 0.3620(3) 0.5000 0.3551(3) 0.101(5) Uani 0.239(15) 2 d SPRD . 14
Cl22 Cl 0.2474(3) 0.5000 0.3118(3) 0.101(5) Uani 0.239(15) 2 d SPRD . 14
Cl21 Cl 0.3264(3) 0.5000 0.2056(3) 0.101(5) Uani 0.239(15) 2 d SPRD . 14
C3S C 0.3120(3) 0.4593 0.2909(3) 0.101(5) Uani 0.239(15) 1 d PRD . 14
H3S H 0.3121 0.3867 0.2911 0.121 Uiso 0.239(15) 1 d PR . 14
C02S C 0.4385(5) 0.3661(11) 0.4999(10) 0.113(5) Uani 0.912(7) 1 d PDU . 1
H02S H 0.4005 0.3682 0.4982 0.136 Uiso 0.912(7) 1 calc PR . 1
C03S C 0.5218(7) 0.3675(14) 0.4289(11) 0.192(10) Uani 0.912(7) 1 d PDU . 1
H03S H 0.5338 0.3718 0.3830 0.230 Uiso 0.912(7) 1 calc PR . 1
C04S C 0.4686(5) 0.3615(9) 0.4429(7) 0.190(9) Uani 0.912(7) 1 d PDU . 1
H04S H 0.4466 0.3514 0.4011 0.228 Uiso 0.912(7) 1 calc PR . 1
Cl81 Cl 0.5051(5) 0.3711(9) 0.5926(7) 0.103(14) Uani 0.088(7) 1 d PRD F -3
Cl82 Cl 0.5505(5) 0.3588(9) 0.4557(7) 0.21(4) Uani 0.088(7) 1 d PRD F -3
Cl83 Cl 0.4343(5) 0.3715(9) 0.4637(7) 0.114(14) Uani 0.088(7) 1 d PRD F 3
C8S C 0.4999(5) 0.4030(9) 0.5000(7) 0.114(14) Uani 0.088(7) 2 d SPRD . 3
H8S H 0.4999 0.4754 0.5000 0.136 Uiso 0.176(14) 2 d SPR F 3
C109 C 0.2766 0.0000 0.2720 0.050(7) Uani 0.35(2) 2 d SPD . 10
C110 C 0.2914 0.0214 0.3288 0.068(7) Uani 0.35(2) 1 d PD . 10
C118 C 0.3130 0.0000 0.3113 0.077(19) Uani 0.15(2) 2 d SPDU . 11
C117 C 0.2709 0.0319 0.2998 0.055(13) Uani 0.15(2) 1 d PDU . 11
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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Ni1 N2 177.8(2) . 6
N2 Ni1 N3 90.06(10) . .
N2 Ni1 N3 90.06(10) 6 .
N2 Ni1 N1 89.89(10) . .
N2 Ni1 N1 89.89(10) 6 .
N3 Ni1 N1 177.6(2) . .
C1P N3 C1P 104.6(5) . 6
C1P N3 Ni1 127.7(3) . .
C1P N3 Ni1 127.7(3) 6 .
C8P N1 C8P 105.2(5) 6 .
C8P N1 Ni1 127.3(2) 6 .
C8P N1 Ni1 127.3(2) . .
C6P N2 C3P 104.5(4) . .
C6P N2 Ni1 127.6(3) . .
C3P N2 Ni1 127.8(3) . .
N1 C8P C7P 125.8(4) . .
N1 C8P C9P 110.7(4) . .
C7P C8P C9P 123.5(4) . .
C7P C6P N2 125.6(4) . .
C7P C6P C5P 123.5(4) . .
N2 C6P C5P 110.8(4) . .
N2 C3P C2P 124.6(4) . .
N2 C3P C4P 111.3(4) . .
C2P C3P C4P 124.1(4) . .
N3 C1P C2P 125.3(4) . .
N3 C1P C16P 111.2(4) . .
C2P C1P C16P 123.4(4) . .
C1P C2P C3P 124.5(4) . .
C1P C2P H2P 117.8 . .
C3P C2P H2P 117.8 . .
C6P C7P C8P 123.7(4) . .
C6P C7P H7P 118.2 . .
C8P C7P H7P 118.2 . .
C9P C9P C8P 106.7(3) 6 .
C9P C9P C10P 128.8(3) 6 .
C8P C9P C10P 124.3(4) . .
C4P C5P C6P 107.1(4) . .
C4P C5P C12P 128.9(5) . .
C6P C5P C12P 124.0(4) . .
C5P C4P C3P 106.3(4) . .
C5P C4P C14P 129.6(5) . .
C3P C4P C14P 124.0(4) . .
C5P C12P C13P 112.7(5) . .
C5P C12P H12A 109.1 . .
C13P C12P H12A 109.1 . .
C5P C12P H12B 109.1 . .
C13P C12P H12B 109.1 . .
H12A C12P H12B 107.8 . .
C16P C16P C1P 106.4(3) 6 .
C16P C16P C17P 129.1(3) 6 .
C1P C16P C17P 124.4(4) . .
C9P C10P C11P 111.1(4) . .
C9P C10P H10A 109.4 . .
C11P C10P H10A 109.4 . .
C9P C10P H10B 109.4 . .
C11P C10P H10B 109.4 . .
H10A C10P H10B 108.0 . .
C4P C14P C15P 112.8(5) . .
C4P C14P H14A 109.0 . .
C15P C14P H14A 109.0 . .
C4P C14P H14B 109.0 . .
C15P C14P H14B 109.0 . .
H14A C14P H14B 107.8 . .
C10P C11P H11A 109.5 . .
C10P C11P H11B 109.5 . .
H11A C11P H11B 109.5 . .
C10P C11P H11C 109.5 . .
H11A C11P H11C 109.5 . .
H11B C11P H11C 109.5 . .
C16P C17P C18P 112.1(5) . .
C16P C17P H17A 109.2 . .
C18P C17P H17A 109.2 . .
C16P C17P H17B 109.2 . .
C18P C17P H17B 109.2 . .
H17A C17P H17B 107.9 . .
C17P C18P H18A 109.5 . .
C17P C18P H18B 109.5 . .
H18A C18P H18B 109.5 . .
C17P C18P H18C 109.5 . .
H18A C18P H18C 109.5 . .
H18B C18P H18C 109.5 . .
C12P C13P H13A 109.5 . .
C12P C13P H13B 109.5 . .
H13A C13P H13B 109.5 . .
C12P C13P H13C 109.5 . .
H13A C13P H13C 109.5 . .
H13B C13P H13C 109.5 . .
C14P C15P H15A 109.5 . .
C14P C15P H15B 109.5 . .
H15A C15P H15B 109.5 . .
C14P C15P H15C 109.5 . .
H15A C15P H15C 109.5 . .
H15B C15P H15C 109.5 . .
C5A C01A C31A 122(2) . .
C5A C01A C15A 109.1(9) . .
C31A C01A C15A 123(2) . .
C10A C1A C6A 114.4(18) . .
C10A C1A C2A 109.4(10) . .
C6A C1A C2A 124(2) . .
C10A C1A Sc1 62.6(9) . .
C6A C1A Sc1 90.2(12) . .
C2A C1A Sc1 80.9(8) . .
C12A C2A C1A 105.9(9) . .
C12A C2A C3A 119.5(17) . .
C1A C2A C3A 124.2(19) . .
C12A C2A Sc1 69.7(7) . .
C1A C2A Sc1 63.1(7) . .
C3A C2A Sc1 103.1(10) . .
C2A C3A C22A 118(2) . .
C2A C3A C4A 115(2) . .
C22A C3A C4A 120(2) . .
C24A C4A C3A 120(2) . .
C24A C4A C5A 113(3) . .
C3A C4A C5A 121(3) . .
C01A C5A C6A 107.4(9) . .
C01A C5A C4A 122.6(19) . .
C6A C5A C4A 115(2) . .
C1A C6A C5A 120(2) . .
C1A C6A C7A 121(2) . .
C5A C6A C7A 108.2(9) . .
C1A C6A Sc1 57.1(10) . .
C5A C6A Sc1 102.6(11) . .
C7A C6A Sc1 82.0(10) . .
C15A C7A C8A 124(2) . .
C15A C7A C6A 106.9(9) . .
C8A C7A C6A 120(2) . .
C15A C7A Sc1 106.4(10) . .
C8A C7A Sc1 70.6(13) . .
C6A C7A Sc1 65.4(9) . .
C9A C8A C32A 118(3) . .
C9A C8A C7A 114(2) . .
C32A C8A C7A 113(3) . .
C9A C8A Sc1 53.6(8) . .
C32A C8A Sc1 101.5(13) . .
C7A C8A Sc1 77.7(14) . .
C10A C9A C17A 109.3(10) . .
C10A C9A C8A 119.4(19) . .
C17A C9A C8A 123(2) . .
C10A C9A Sc1 61.9(10) . .
C17A C9A Sc1 83.0(8) . .
C8A C9A Sc1 94.4(10) . .
C1A C10A C9A 129.6(15) . .
C1A C10A C11A 108.1(10) . .
C9A C10A C11A 108.3(10) . .
C1A C10A Sc1 78.4(10) . .
C9A C10A Sc1 79.5(10) . .
C11A C10A Sc1 74.0(8) . .
C16A C11A C12A 130.5(13) . .
C16A C11A C10A 107.9(9) . .
C12A C11A C10A 107.9(9) . .
C16A C11A Sc1 83.9(10) . .
C12A C11A Sc1 81.2(9) . .
C10A C11A Sc1 65.2(8) . .
C11A C12A C2A 108.7(10) . .
C11A C12A C20A 115.9(16) . .
C2A C12A C20A 128.1(19) . .
C11A C12A Sc1 62.0(9) . .
C2A C12A Sc1 75.3(8) . .
C20A C12A Sc1 103.1(9) . .
C24A C13A C31A 125.9(18) . .
C24A C13A C38A 107.5(9) . .
C31A C13A C38A 116(2) . .
C38A C14A C25A 108.4(9) . .
C38A C14A C36A 123.3(18) . .
C25A C14A C36A 115.7(18) . .
C37A C15A C01A 121(2) . .
C37A C15A C7A 125(2) . .
C01A C15A C7A 108.4(9) . .
C11A C16A C17A 107.8(9) . .
C11A C16A C18A 112.4(14) . .
C17A C16A C18A 123.7(17) . .
C11A C16A Sc1 60.2(9) . .
C17A C16A Sc1 75.3(8) . .
C18A C16A Sc1 92.2(14) . .
C9A C17A C16A 106.6(9) . .
C9A C17A C34A 126.7(19) . .
C16A C17A C34A 117.5(16) . .
C9A C17A Sc1 62.4(7) . .
C16A C17A Sc1 70.0(8) . .
C34A C17A Sc1 105.5(12) . .
C84F C18A C19A 118(2) . .
C84F C18A C16A 113.7(19) . .
C19A C18A C16A 125.6(19) . .
C84F C18A Sc1 107(2) . .
C19A C18A Sc1 93.2(15) . .
C16A C18A Sc1 56.0(11) . .
C18A C19A C30A 117(2) . .
C18A C19A C20A 112.1(18) . .
C30A C19A C20A 121(2) . .
C12A C20A C21A 113(2) . .
C12A C20A C19A 121.1(17) . .
C21A C20A C19A 109.8(18) . .
C22A C21A C27A 107.2(9) . .
C22A C21A C20A 118(2) . .
C27A C21A C20A 128.8(19) . .
C3A C22A C26A 119.3(19) . .
C3A C22A C21A 122.9(19) . .
C26A C22A C21A 108.6(9) . .
C35A C23A C36A 120(2) . .
C35A C23A C78F 123(2) . .
C36A C23A C78F 108.8(9) . .
C4A C24A C25A 119(2) . .
C4A C24A C13A 122(2) . .
C25A C24A C13A 108.3(9) . .
C26A C25A C24A 121.2(19) . .
C26A C25A C14A 121(2) . .
C24A C25A C14A 108.3(9) . .
C22A C26A C25A 120.0(19) . .
C22A C26A C35A 107.9(9) . .
C25A C26A C35A 120(2) . .
C29A C27A C35A 127(2) . .
C29A C27A C21A 114(2) . .
C35A C27A C21A 107.8(9) . .
C30A C29A C94F 108.2(10) . .
C30A C29A C27A 126(2) . .
C94F C29A C27A 114(2) . .
C29A C30A C85F 107.3(10) . .
C29A C30A C19A 120(2) . .
C85F C30A C19A 122.0(19) . .
C41A C31A C01A 116(2) . .
C41A C31A C13A 122(2) . .
C01A C31A C13A 112(2) . .
C8A C32A C33A 118(2) . .
C8A C32A C42A 126(2) . .
C33A C32A C42A 108.5(9) . .
C34A C33A C83F 116.4(19) . .
C34A C33A C32A 123.1(19) . .
C83F C33A C32A 108.2(9) . .
C76F C34A C17A 119.6(18) . .
C76F C34A C33A 119(2) . .
C17A C34A C33A 111(2) . .
C23A C35A C27A 115(2) . .
C23A C35A C26A 122(2) . .
C27A C35A C26A 108.6(9) . .
C23A C36A C79F 107.7(9) . .
C23A C36A C14A 122.4(18) . .
C79F C36A C14A 118.0(18) . .
C72F C37A C15A 117(2) . .
C72F C37A C42A 119(2) . .
C15A C37A C42A 113(2) . .
C14A C38A C13A 107.6(9) . .
C14A C38A C81F 118.0(18) . .
C13A C38A C81F 125(2) . .
C31A C41A C74F 121(2) . .
C31A C41A C72F 120.7(18) . .
C74F C41A C72F 108.0(9) . .
C37A C42A C96F 121(2) . .
C37A C42A C32A 120(2) . .
C96F C42A C32A 107.0(9) . .
C65F C61F C63F 107.1(10) . .
C65F C61F C80F 128(2) . .
C63F C61F C80F 117(2) . .
C63F C62F C90F 130.8(14) . .
C63F C62F C64F 107.4(10) . .
C90F C62F C64F 108.2(9) . .
C62F C63F C88F 116.3(18) . .
C62F C63F C61F 108.8(10) . .
C88F C63F C61F 129(2) . .
C92F C64F C65F 129.4(16) . .
C92F C64F C62F 107.8(10) . .
C65F C64F C62F 108.5(10) . .
C89F C65F C61F 120(2) . .
C89F C65F C64F 119(2) . .
C61F C65F C64F 108.2(10) . .
C37A C72F C82F 120(2) . .
C37A C72F C41A 123(2) . .
C82F C72F C41A 108.8(9) . .
C92F C73F C96F 110(2) . .
C92F C73F C82F 119(2) . .
C96F C73F C82F 120(2) . .
C41A C74F C89F 107.1(9) . .
C41A C74F C81F 120(2) . .
C89F C74F C81F 122(2) . .
C90F C75F C92F 106.3(10) . .
C90F C75F C95F 119.3(19) . .
C92F C75F C95F 129(2) . .
C34A C76F C84F 120.4(17) . .
C34A C76F C97F 122.8(17) . .
C84F C76F C97F 108.0(9) . .
C88F C77F C78F 118(2) . .
C88F C77F C79F 126(2) . .
C78F C77F C79F 108.6(9) . .
C77F C78F C23A 107.4(9) . .
C77F C78F C94F 125(2) . .
C23A C78F C94F 117(2) . .
C80F C79F C77F 119(2) . .
C80F C79F C36A 125.3(18) . .
C77F C79F C36A 107.5(9) . .
C79F C80F C61F 117(2) . .
C79F C80F C81F 116.5(19) . .
C61F C80F C81F 114(2) . .
C38A C81F C74F 115(2) . .
C38A C81F C80F 118(2) . .
C74F C81F C80F 113(2) . .
C72F C82F C89F 108.7(9) . .
C72F C82F C73F 123(2) . .
C89F C82F C73F 118(2) . .
C95F C83F C33A 123.6(18) . .
C95F C83F C96F 121(2) . .
C33A C83F C96F 107.9(8) . .
C18A C84F C91F 118.2(18) . .
C18A C84F C76F 122.2(19) . .
C91F C84F C76F 107.8(9) . .
C91F C85F C86F 128(2) . .
C91F C85F C30A 116(2) . .
C86F C85F C30A 108.8(10) . .
C94F C86F C85F 108.0(10) . .
C94F C86F C87F 117(2) . .
C85F C86F C87F 125(3) . .
C86F C87F C99F 109(3) . .
C86F C87F C88F 125(3) . .
C99F C87F C88F 118(2) . .
C63F C88F C77F 111(2) . .
C63F C88F C87F 119.2(19) . .
C77F C88F C87F 115(2) . .
C65F C89F C82F 120(2) . .
C65F C89F C74F 122(2) . .
C82F C89F C74F 107.4(9) . .
C62F C90F C75F 108.5(10) . .
C62F C90F C99F 113.7(18) . .
C75F C90F C99F 128(2) . .
C85F C91F C84F 128(2) . .
C85F C91F C93F 114(2) . .
C84F C91F C93F 108.8(9) . .
C64F C92F C75F 109.2(10) . .
C64F C92F C73F 114.9(18) . .
C75F C92F C73F 123(2) . .
C91F C93F C97F 107.5(9) . .
C91F C93F C99F 121(2) . .
C97F C93F C99F 120(2) . .
C86F C94F C29A 107.7(10) . .
C86F C94F C78F 118(3) . .
C29A C94F C78F 123(2) . .
C83F C95F C97F 117(2) . .
C83F C95F C75F 108(2) . .
C97F C95F C75F 113(2) . .
C73F C96F C42A 116.8(19) . .
C73F C96F C83F 128(2) . .
C42A C96F C83F 108.4(9) . .
C95F C97F C76F 120(2) . .
C95F C97F C93F 126(2) . .
C76F C97F C93F 107.9(9) . .
C87F C99F C93F 123(3) . .
C87F C99F C90F 120(2) . .
C93F C99F C90F 112(3) . .
C10A Sc1 C11A 40.7(6) . .
C10A Sc1 C1A 38.9(6) . .
C11A Sc1 C1A 64.5(6) . .
C10A Sc1 C9A 38.7(6) . .
C11A Sc1 C9A 64.3(7) . .
C1A Sc1 C9A 70.6(9) . .
C10A Sc1 C12A 63.6(7) . .
C11A Sc1 C12A 36.8(5) . .
C1A Sc1 C12A 60.8(6) . .
C9A Sc1 C12A 98.0(8) . .
C10A Sc1 C16A 62.3(6) . .
C11A Sc1 C16A 35.9(5) . .
C1A Sc1 C16A 97.0(8) . .
C9A Sc1 C16A 59.7(6) . .
C12A Sc1 C16A 65.7(7) . .
C10A Sc1 C2A 62.7(6) . .
C11A Sc1 C2A 61.4(6) . .
C1A Sc1 C2A 36.0(5) . .
C9A Sc1 C2A 100.9(8) . .
C12A Sc1 C2A 35.0(5) . .
C16A Sc1 C2A 96.5(7) . .
C10A Sc1 C17A 61.0(6) . .
C11A Sc1 C17A 60.3(6) . .
C1A Sc1 C17A 99.4(9) . .
C9A Sc1 C17A 34.6(5) . .
C12A Sc1 C17A 96.4(8) . .
C16A Sc1 C17A 34.7(5) . .
C2A Sc1 C17A 118.4(8) . .
C10A Sc1 C6A 60.2(7) . .
C11A Sc1 C6A 95.4(7) . .
C1A Sc1 C6A 32.7(6) . .
C9A Sc1 C6A 73.4(9) . .
C12A Sc1 C6A 91.7(7) . .
C16A Sc1 C6A 122.3(7) . .
C2A Sc1 C6A 60.1(8) . .
C17A Sc1 C6A 108.0(8) . .
C10A Sc1 C8A 60.6(8) . .
C11A Sc1 C8A 95.1(8) . .
C1A Sc1 C8A 75.1(9) . .
C9A Sc1 C8A 32.0(6) . .
C12A Sc1 C8A 124.2(8) . .
C16A Sc1 C8A 89.5(7) . .
C2A Sc1 C8A 111.1(8) . .
C17A Sc1 C8A 57.5(7) . .
C6A Sc1 C8A 59.5(9) . .
C10A Sc1 C7A 67.9(8) . .
C11A Sc1 C7A 108.7(8) . .
C1A Sc1 C7A 59.8(8) . .
C9A Sc1 C7A 57.9(8) . .
C12A Sc1 C7A 120.3(8) . .
C16A Sc1 C7A 117.5(7) . .
C2A Sc1 C7A 92.1(8) . .
C17A Sc1 C7A 88.7(7) . .
C6A Sc1 C7A 32.5(5) . .
C8A Sc1 C7A 31.7(6) . .
C10A Sc1 C18A 92.0(9) . .
C11A Sc1 C18A 55.9(8) . .
C1A Sc1 C18A 119.9(9) . .
C9A Sc1 C18A 89.6(8) . .
C12A Sc1 C18A 67.3(7) . .
C16A Sc1 C18A 31.7(6) . .
C2A Sc1 C18A 102.2(8) . .
C17A Sc1 C18A 58.0(7) . .
C6A Sc1 C18A 151.2(9) . .
C8A Sc1 C18A 115.4(8) . .
C7A Sc1 C18A 146.6(8) . .
C22S C21S C26S 119.8(13) . .
C22S C21S H21S 120.1 . .
C26S C21S H21S 120.1 . .
C21S C22S C23S 121.8(14) . .
C21S C22S H22S 119.1 . .
C23S C22S H22S 119.1 . .
C24S C23S C22S 117.3(13) . .
C24S C23S H23S 121.4 . .
C22S C23S H23S 121.4 . .
C23S C24S C25S 122.2(12) . .
C23S C24S H24S 118.9 . .
C25S C24S H24S 118.9 . .
C26S C25S C24S 119.1(11) . .
C26S C25S H25S 120.5 . .
C24S C25S H25S 120.5 . .
C25S C26S C21S 119.8(10) . .
C25S C26S H26S 120.1 . .
C21S C26S H26S 120.1 . .
Cl12 Cl12 C01S 114.3 6_565 .
Cl12 Cl12 C01S 51.8 6_565 6_565
C01S Cl12 C01S 62.5 . 6_565
Cl11 Cl11 C01S 103.9 6_565 .
Cl13 Cl13 C01S 104.7 6_565 .
Cl11 C01S Cl13 111.2 . .
Cl11 C01S Cl12 111.2 . .
Cl13 C01S Cl12 111.2 . .
Cl11 C01S C01S 76.1 . 6_565
Cl13 C01S C01S 75.3 . 6_565
Cl12 C01S C01S 65.7 . 6_565
Cl11 C01S Cl12 104.4 . 6_565
Cl13 C01S Cl12 104.1 . 6_565
C01S C01S Cl12 51.8 6_565 6_565
Cl11 C01S H01S 107.7 . .
Cl13 C01S H01S 107.7 . .
Cl12 C01S H01S 107.7 . .
C01S C01S H01S 173.4 6_565 .
Cl12 C01S H01S 121.6 6_565 .
Cl11 C01S H3S 105.7 . .
Cl13 C01S H3S 109.2 . .
Cl12 C01S H3S 108.1 . .
C01S C01S H3S 173.7 6_565 .
Cl12 C01S H3S 122.0 6_565 .
C3S C3S Cl23 70.1 6_565 .
C3S C3S Cl22 70.1 6_565 .
Cl23 C3S Cl22 109.1 . .
C3S C3S Cl21 70.1 6_565 .
Cl23 C3S Cl21 109.1 . .
Cl22 C3S Cl21 109.0 . .
C3S C3S H01S 177.8 6_565 .
Cl23 C3S H01S 109.7 . .
Cl22 C3S H01S 108.0 . .
Cl21 C3S H01S 111.9 . .
C3S C3S H3S 179.8 6_565 .
Cl23 C3S H3S 109.7 . .
Cl22 C3S H3S 109.9 . .
Cl21 C3S H3S 110.0 . .
C04S C02S C03S 109.0(9) . 2_656
C04S C02S H02S 125.5 . .
C03S C02S H02S 125.5 2_656 .
C04S C03S C02S 112.2(14) . 2_656
C04S C03S H03S 123.9 . .
C02S C03S H03S 123.9 2_656 .
C02S C04S C03S 138.1(13) . .
C02S C04S H04S 110.9 . .
C03S C04S H04S 110.9 . .
Cl82 C8S Cl83 113.3 . .
Cl82 C8S Cl83 53.1(9) . 2_656
Cl83 C8S Cl83 149.57(19) . 2_656
Cl82 C8S Cl81 111.9 . .
Cl83 C8S Cl81 107.7 . .
Cl83 C8S Cl81 63.8(9) 2_656 .
Cl82 C8S H8S 112.9 . .
Cl83 C8S H8S 105.2 . .
Cl83 C8S H8S 105.2 2_656 .
Cl81 C8S H8S 105.2 . .
C110 C110 C109 74.0 6 .
C117 C118 C117 48.6 6 .
C117 C117 C118 65.7 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 1.964(4) .
Ni1 N2 1.964(4) 6
Ni1 N3 1.970(5) .
Ni1 N1 1.970(5) .
N3 C1P 1.369(5) .
N3 C1P 1.369(5) 6
N1 C8P 1.371(5) 6
N1 C8P 1.371(5) .
N2 C6P 1.375(6) .
N2 C3P 1.380(5) .
C8P C7P 1.375(6) .
C8P C9P 1.458(6) .
C6P C7P 1.367(6) .
C6P C5P 1.447(6) .
C3P C2P 1.384(6) .
C3P C4P 1.444(7) .
C1P C2P 1.372(7) .
C1P C16P 1.450(6) .
C2P H2P 0.9500 .
C7P H7P 0.9500 .
C9P C9P 1.343(10) 6
C9P C10P 1.497(6) .
C5P C4P 1.348(7) .
C5P C12P 1.506(7) .
C4P C14P 1.503(7) .
C12P C13P 1.523(8) .
C12P H12A 0.9900 .
C12P H12B 0.9900 .
C16P C16P 1.346(10) 6
C16P C17P 1.501(7) .
C10P C11P 1.536(8) .
C10P H10A 0.9900 .
C10P H10B 0.9900 .
C14P C15P 1.529(11) .
C14P H14A 0.9900 .
C14P H14B 0.9900 .
C11P H11A 0.9800 .
C11P H11B 0.9800 .
C11P H11C 0.9800 .
C17P C18P 1.536(9) .
C17P H17A 0.9900 .
C17P H17B 0.9900 .
C18P H18A 0.9800 .
C18P H18B 0.9800 .
C18P H18C 0.9800 .
C13P H13A 0.9800 .
C13P H13B 0.9800 .
C13P H13C 0.9800 .
C15P H15A 0.9800 .
C15P H15B 0.9800 .
C15P H15C 0.9800 .
C01A C5A 1.43(2) .
C01A C31A 1.44(3) .
C01A C15A 1.44(2) .
C1A C10A 1.339(17) .
C1A C6A 1.34(2) .
C1A C2A 1.377(16) .
C1A Sc1 2.086(19) .
C2A C12A 1.370(17) .
C2A C3A 1.38(3) .
C2A Sc1 2.311(18) .
C3A C22A 1.39(3) .
C3A C4A 1.50(3) .
C4A C24A 1.37(3) .
C4A C5A 1.52(3) .
C5A C6A 1.46(2) .
C6A C7A 1.467(19) .
C6A Sc1 2.48(2) .
C7A C15A 1.45(2) .
C7A C8A 1.45(3) .
C7A Sc1 2.70(3) .
C8A C9A 1.39(3) .
C8A C32A 1.40(3) .
C8A Sc1 2.61(2) .
C9A C10A 1.340(17) .
C9A C17A 1.350(18) .
C9A Sc1 2.11(2) .
C10A C11A 1.359(16) .
C10A Sc1 1.89(2) .
C11A C16A 1.351(16) .
C11A C12A 1.359(17) .
C11A Sc1 2.00(2) .
C12A C20A 1.39(3) .
C12A Sc1 2.241(18) .
C13A C24A 1.456(18) .
C13A C31A 1.46(3) .
C13A C38A 1.460(18) .
C14A C38A 1.444(17) .
C14A C25A 1.446(19) .
C14A C36A 1.46(2) .
C15A C37A 1.42(3) .
C16A C17A 1.389(17) .
C16A C18A 1.45(3) .
C16A Sc1 2.294(17) .
C17A C34A 1.41(3) .
C17A Sc1 2.36(2) .
C18A C84F 1.37(2) .
C18A C19A 1.43(3) .
C18A Sc1 2.76(3) .
C19A C30A 1.50(2) .
C19A C20A 1.55(3) .
C20A C21A 1.49(2) .
C21A C22A 1.44(2) .
C21A C27A 1.45(2) .
C22A C26A 1.42(2) .
C23A C35A 1.35(2) .
C23A C36A 1.41(2) .
C23A C78F 1.428(18) .
C24A C25A 1.43(2) .
C25A C26A 1.43(2) .
C26A C35A 1.43(2) .
C27A C29A 1.42(2) .
C27A C35A 1.423(17) .
C29A C30A 1.363(18) .
C29A C94F 1.380(19) .
C30A C85F 1.37(2) .
C31A C41A 1.41(3) .
C32A C33A 1.503(18) .
C32A C42A 1.507(18) .
C33A C34A 1.43(2) .
C33A C83F 1.487(19) .
C34A C76F 1.39(2) .
C36A C79F 1.430(17) .
C37A C72F 1.399(18) .
C37A C42A 1.49(2) .
C38A C81F 1.48(3) .
C41A C74F 1.451(19) .
C41A C72F 1.46(2) .
C42A C96F 1.50(2) .
C61F C65F 1.357(18) .
C61F C63F 1.381(18) .
C61F C80F 1.44(3) .
C62F C63F 1.346(17) .
C62F C90F 1.363(18) .
C62F C64F 1.366(18) .
C63F C88F 1.36(3) .
C64F C92F 1.348(18) .
C64F C65F 1.360(18) .
C65F C89F 1.29(4) .
C72F C82F 1.42(2) .
C73F C92F 1.39(3) .
C73F C96F 1.39(3) .
C73F C82F 1.49(3) .
C74F C89F 1.48(2) .
C74F C81F 1.51(3) .
C75F C90F 1.372(18) .
C75F C92F 1.382(18) .
C75F C95F 1.47(3) .
C76F C84F 1.426(19) .
C76F C97F 1.43(2) .
C77F C88F 1.37(3) .
C77F C78F 1.41(2) .
C77F C79F 1.43(2) .
C78F C94F 1.45(2) .
C79F C80F 1.40(3) .
C80F C81F 1.60(3) .
C82F C89F 1.46(2) .
C83F C95F 1.38(3) .
C83F C96F 1.512(19) .
C84F C91F 1.42(2) .
C85F C91F 1.27(2) .
C85F C86F 1.36(2) .
C86F C94F 1.36(2) .
C86F C87F 1.42(4) .
C87F C99F 1.45(3) .
C87F C88F 1.51(3) .
C90F C99F 1.45(3) .
C91F C93F 1.42(2) .
C93F C97F 1.43(2) .
C93F C99F 1.45(3) .
C95F C97F 1.42(2) .
Sc2 Sc2 1.62(5) 6
Sc3 Sc3 1.49(4) 6
Sc5 Sc5 2.32(6) 6
C21S C22S 1.363(15) .
C21S C26S 1.412(14) .
C21S H21S 0.9500 .
C22S C23S 1.436(16) .
C22S H22S 0.9500 .
C23S C24S 1.343(15) .
C23S H23S 0.9500 .
C24S C25S 1.439(15) .
C24S H24S 0.9500 .
C25S C26S 1.368(14) .
C25S H25S 0.9500 .
C26S H26S 0.9500 .
Cl12 Cl12 0.5451 6_565
Cl12 C01S 1.7762 .
Cl12 C01S 2.0609 6_565
Cl11 Cl11 1.1508 6_565
Cl11 C01S 1.7762 .
Cl13 Cl13 1.1005 6_565
Cl13 C01S 1.7762 .
C01S C01S 2.0043 6_565
C01S Cl12 2.0609 6_565
C01S H01S 1.0906 .
C01S H3S 0.7040 .
Cl23 C3S 1.7978 .
Cl23 C3S 1.7978 6_565
Cl22 C3S 1.7997 .
Cl22 C3S 1.7997 6_565
Cl21 C3S 1.8003 6_565
Cl21 C3S 1.8003 .
C3S C3S 1.2226 6_565
C3S H01S 1.4754 .
C3S H3S 1.0906 .
C02S C04S 1.369(17) .
C02S C03S 1.63(3) 2_656
C02S H02S 0.9500 .
C03S C04S 1.381(16) .
C03S C02S 1.63(3) 2_656
C03S H03S 0.9500 .
C04S H04S 0.9500 .
Cl81 C8S 1.8289 .
Cl82 C8S 1.7074 .
Cl83 C8S 1.7999 .
C8S Cl83 1.81(2) 2_656
C8S H8S 1.0876 .
C109 C110 1.1664 6
C109 C110 1.1664 .
C110 C110 0.6420 6
C118 C117 1.1640 6
C118 C117 1.1640 .
C117 C117 0.9588 6
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
N2 Ni1 N3 C1P 0.0(5) . .
N2 Ni1 N3 C1P -177.8(5) 6 .
N2 Ni1 N3 C1P 177.8(5) . 6
N2 Ni1 N3 C1P 0.0(5) 6 6
N2 Ni1 N1 C8P -176.0(5) . 6
N2 Ni1 N1 C8P 1.8(5) 6 6
N2 Ni1 N1 C8P -1.8(5) . .
N2 Ni1 N1 C8P 176.0(5) 6 .
N3 Ni1 N2 C6P -177.5(4) . .
N1 Ni1 N2 C6P 0.1(4) . .
N3 Ni1 N2 C3P 0.9(4) . .
N1 Ni1 N2 C3P 178.5(4) . .
C8P N1 C8P C7P 179.0(3) 6 .
Ni1 N1 C8P C7P 3.7(8) . .
C8P N1 C8P C9P -0.7(6) 6 .
Ni1 N1 C8P C9P -175.9(3) . .
C3P N2 C6P C7P -178.8(5) . .
Ni1 N2 C6P C7P -0.1(7) . .
C3P N2 C6P C5P -0.4(5) . .
Ni1 N2 C6P C5P 178.3(3) . .
C6P N2 C3P C2P 178.3(5) . .
Ni1 N2 C3P C2P -0.4(7) . .
C6P N2 C3P C4P 0.3(5) . .
Ni1 N2 C3P C4P -178.4(3) . .
C1P N3 C1P C2P -179.6(3) 6 .
Ni1 N3 C1P C2P -1.4(8) . .
C1P N3 C1P C16P -2.0(7) 6 .
Ni1 N3 C1P C16P 176.2(4) . .
N3 C1P C2P C3P 2.1(9) . .
C16P C1P C2P C3P -175.1(5) . .
N2 C3P C2P C1P -1.2(8) . .
C4P C3P C2P C1P 176.6(5) . .
N2 C6P C7P C8P 1.7(8) . .
C5P C6P C7P C8P -176.5(5) . .
N1 C8P C7P C6P -3.6(8) . .
C9P C8P C7P C6P 176.1(4) . .
N1 C8P C9P C9P 0.4(4) . 6
C7P C8P C9P C9P -179.2(4) . 6
N1 C8P C9P C10P 175.7(4) . .
C7P C8P C9P C10P -4.0(7) . .
C7P C6P C5P C4P 178.8(5) . .
N2 C6P C5P C4P 0.4(6) . .
C7P C6P C5P C12P 0.2(8) . .
N2 C6P C5P C12P -178.2(5) . .
C6P C5P C4P C3P -0.2(6) . .
C12P C5P C4P C3P 178.3(5) . .
C6P C5P C4P C14P -176.4(6) . .
C12P C5P C4P C14P 2.1(10) . .
N2 C3P C4P C5P 0.0(6) . .
C2P C3P C4P C5P -178.0(5) . .
N2 C3P C4P C14P 176.5(5) . .
C2P C3P C4P C14P -1.5(8) . .
C4P C5P C12P C13P -101.1(7) . .
C6P C5P C12P C13P 77.2(7) . .
N3 C1P C16P C16P 1.3(4) . 6
C2P C1P C16P C16P 178.9(4) . 6
N3 C1P C16P C17P -176.0(5) . .
C2P C1P C16P C17P 1.6(8) . .
C9P C9P C10P C11P 93.8(5) 6 .
C8P C9P C10P C11P -80.3(6) . .
C5P C4P C14P C15P 98.8(8) . .
C3P C4P C14P C15P -76.8(7) . .
C16P C16P C17P C18P -101.7(5) 6 .
C1P C16P C17P C18P 75.0(7) . .
C10A C1A C2A C12A 0.0(6) . .
C6A C1A C2A C12A -140.6(18) . .
Sc1 C1A C2A C12A -56.7(8) . .
C10A C1A C2A C3A 144.4(14) . .
C6A C1A C2A C3A 3.8(12) . .
Sc1 C1A C2A C3A 87.8(10) . .
C10A C1A C2A Sc1 56.6(9) . .
C6A C1A C2A Sc1 -83.9(15) . .
C12A C2A C3A C22A -8(2) . .
C1A C2A C3A C22A -148.0(17) . .
Sc1 C2A C3A C22A -81.9(19) . .
C12A C2A C3A C4A 141.4(16) . .
C1A C2A C3A C4A 1.4(11) . .
Sc1 C2A C3A C4A 67.5(13) . .
C2A C3A C4A C24A -154(2) . .
C22A C3A C4A C24A -6(3) . .
C2A C3A C4A C5A -3(2) . .
C22A C3A C4A C5A 145(2) . .
C31A C01A C5A C6A -153.6(19) . .
C15A C01A C5A C6A -0.5(9) . .
C31A C01A C5A C4A -16(3) . .
C15A C01A C5A C4A 137(2) . .
C24A C4A C5A C01A 19(3) . .
C3A C4A C5A C01A -134(2) . .
C24A C4A C5A C6A 154(2) . .
C3A C4A C5A C6A 1(3) . .
C10A C1A C6A C5A -145.6(16) . .
C2A C1A C6A C5A -7(2) . .
Sc1 C1A C6A C5A -85.9(14) . .
C10A C1A C6A C7A -5(2) . .
C2A C1A C6A C7A 133.5(17) . .
Sc1 C1A C6A C7A 54.4(18) . .
C10A C1A C6A Sc1 -59.8(12) . .
C2A C1A C6A Sc1 79.1(12) . .
C01A C5A C6A C1A 145.1(18) . .
C4A C5A C6A C1A 4(2) . .
C01A C5A C6A C7A 0.2(5) . .
C4A C5A C6A C7A -140.5(17) . .
C01A C5A C6A Sc1 85.9(11) . .
C4A C5A C6A Sc1 -54.9(18) . .
C1A C6A C7A C15A -144(2) . .
C5A C6A C7A C15A 0.1(5) . .
Sc1 C6A C7A C15A -100.7(11) . .
C1A C6A C7A C8A 3(2) . .
C5A C6A C7A C8A 147(2) . .
Sc1 C6A C7A C8A 46.7(16) . .
C1A C6A C7A Sc1 -43.6(16) . .
C5A C6A C7A Sc1 100.7(10) . .
C15A C7A C8A C9A 137(2) . .
C6A C7A C8A C9A -4(3) . .
Sc1 C7A C8A C9A 40.1(16) . .
C15A C7A C8A C32A 0(3) . .
C6A C7A C8A C32A -142(2) . .
Sc1 C7A C8A C32A -97.5(17) . .
C15A C7A C8A Sc1 97.2(18) . .
C6A C7A C8A Sc1 -44.6(14) . .
C32A C8A C9A C10A 144.0(19) . .
C7A C8A C9A C10A 9(3) . .
Sc1 C8A C9A C10A 60.0(12) . .
C32A C8A C9A C17A -0.5(11) . .
C7A C8A C9A C17A -135.9(19) . .
Sc1 C8A C9A C17A -84.5(10) . .
C32A C8A C9A Sc1 84.0(14) . .
C7A C8A C9A Sc1 -51(2) . .
C6A C1A C10A C9A 11(3) . .
C2A C1A C10A C9A -133.9(16) . .
Sc1 C1A C10A C9A -65.7(15) . .
C6A C1A C10A C11A 145.4(19) . .
C2A C1A C10A C11A 0.5(10) . .
Sc1 C1A C10A C11A 68.7(9) . .
C6A C1A C10A Sc1 76.7(17) . .
C2A C1A C10A Sc1 -68.3(9) . .
C17A C9A C10A C1A 135.7(16) . .
C8A C9A C10A C1A -13(3) . .
Sc1 C9A C10A C1A 65.2(15) . .
C17A C9A C10A C11A 1.3(11) . .
C8A C9A C10A C11A -147.5(18) . .
Sc1 C9A C10A C11A -69.1(9) . .
C17A C9A C10A Sc1 70.5(8) . .
C8A C9A C10A Sc1 -78.4(17) . .
C1A C10A C11A C16A -146.0(16) . .
C9A C10A C11A C16A -1.4(12) . .
Sc1 C10A C11A C16A -74.2(11) . .
C1A C10A C11A C12A -0.8(12) . .
C9A C10A C11A C12A 143.8(16) . .
Sc1 C10A C11A C12A 71.0(10) . .
C1A C10A C11A Sc1 -71.7(10) . .
C9A C10A C11A Sc1 72.8(11) . .
C16A C11A C12A C2A 135.2(18) . .
C10A C11A C12A C2A 0.8(10) . .
Sc1 C11A C12A C2A 61.1(8) . .
C16A C11A C12A C20A -17(2) . .
C10A C11A C12A C20A -151.9(16) . .
Sc1 C11A C12A C20A -91.6(14) . .
C16A C11A C12A Sc1 74.2(16) . .
C10A C11A C12A Sc1 -60.3(8) . .
C1A C2A C12A C11A -0.5(6) . .
C3A C2A C12A C11A -146.9(17) . .
Sc1 C2A C12A C11A -53.0(9) . .
C1A C2A C12A C20A 147.9(14) . .
C3A C2A C12A C20A 1(2) . .
Sc1 C2A C12A C20A 95.3(12) . .
C1A C2A C12A Sc1 52.6(7) . .
C3A C2A C12A Sc1 -93.9(15) . .
C5A C01A C15A C37A -153(2) . .
C31A C01A C15A C37A -1(3) . .
C5A C01A C15A C7A 0.5(11) . .
C31A C01A C15A C7A 153(2) . .
C8A C7A C15A C37A 6(3) . .
C6A C7A C15A C37A 152(2) . .
Sc1 C7A C15A C37A 83.5(19) . .
C8A C7A C15A C01A -146(2) . .
C6A C7A C15A C01A -0.3(9) . .
Sc1 C7A C15A C01A -69.0(12) . .
C12A C11A C16A C17A -133.6(18) . .
C10A C11A C16A C17A 0.9(10) . .
Sc1 C11A C16A C17A -60.6(9) . .
C12A C11A C16A C18A 6(3) . .
C10A C11A C16A C18A 140.7(19) . .
Sc1 C11A C16A C18A 79.2(18) . .
C12A C11A C16A Sc1 -73.0(16) . .
C10A C11A C16A Sc1 61.5(9) . .
C10A C9A C17A C16A -0.8(6) . .
C8A C9A C17A C16A 146.8(14) . .
Sc1 C9A C17A C16A 56.1(8) . .
C10A C9A C17A C34A -146.1(18) . .
C8A C9A C17A C34A 1.4(11) . .
Sc1 C9A C17A C34A -89.3(14) . .
C10A C9A C17A Sc1 -56.9(10) . .
C8A C9A C17A Sc1 90.7(10) . .
C11A C16A C17A C9A -0.1(6) . .
C18A C16A C17A C9A -134.2(18) . .
Sc1 C16A C17A C9A -51.5(7) . .
C11A C16A C17A C34A 149.0(19) . .
C18A C16A C17A C34A 15(2) . .
Sc1 C16A C17A C34A 97.6(16) . .
C11A C16A C17A Sc1 51.4(8) . .
C18A C16A C17A Sc1 -82.7(16) . .
C11A C16A C18A C84F -153(2) . .
C17A C16A C18A C84F -21(3) . .
Sc1 C16A C18A C84F -95(3) . .
C11A C16A C18A C19A 8(4) . .
C17A C16A C18A C19A 140(3) . .
Sc1 C16A C18A C19A 67(3) . .
C11A C16A C18A Sc1 -58.5(11) . .
C17A C16A C18A Sc1 73.7(13) . .
C84F C18A C19A C30A 7(4) . .
C16A C18A C19A C30A -154(2) . .
Sc1 C18A C19A C30A -104.2(19) . .
C84F C18A C19A C20A 152(3) . .
C16A C18A C19A C20A -9(4) . .
Sc1 C18A C19A C20A 41(2) . .
C11A C12A C20A C21A 147.7(14) . .
C2A C12A C20A C21A 1.3(11) . .
Sc1 C12A C20A C21A 82.7(10) . .
C11A C12A C20A C19A 15(2) . .
C2A C12A C20A C19A -132(2) . .
Sc1 C12A C20A C19A -50(2) . .
C18A C19A C20A C12A -3(3) . .
C30A C19A C20A C12A 140(2) . .
C18A C19A C20A C21A -137(2) . .
C30A C19A C20A C21A 6(3) . .
C12A C20A C21A C22A 2.6(10) . .
C19A C20A C21A C22A 140.9(18) . .
C12A C20A C21A C27A -147.2(17) . .
C19A C20A C21A C27A -9(3) . .
C2A C3A C22A C26A 155.1(16) . .
C4A C3A C22A C26A 7(3) . .
C2A C3A C22A C21A 12(2) . .
C4A C3A C22A C21A -135(2) . .
C27A C21A C22A C3A 146(2) . .
C20A C21A C22A C3A -10(2) . .
C27A C21A C22A C26A -0.1(5) . .
C20A C21A C22A C26A -155.9(14) . .
C3A C4A C24A C25A 2(3) . .
C5A C4A C24A C25A -150.7(18) . .
C3A C4A C24A C13A 142(2) . .
C5A C4A C24A C13A -11(3) . .
C31A C13A C24A C4A 0(3) . .
C38A C13A C24A C4A -144(2) . .
C31A C13A C24A C25A 143.2(19) . .
C38A C13A C24A C25A -0.1(5) . .
C4A C24A C25A C26A -1(3) . .
C13A C24A C25A C26A -146(2) . .
C4A C24A C25A C14A 145(2) . .
C13A C24A C25A C14A -0.1(5) . .
C38A C14A C25A C26A 146.2(19) . .
C36A C14A C25A C26A 3(2) . .
C38A C14A C25A C24A 0.4(9) . .
C36A C14A C25A C24A -143.1(19) . .
C3A C22A C26A C25A -6(3) . .
C21A C22A C26A C25A 142(2) . .
C3A C22A C26A C35A -147.6(18) . .
C21A C22A C26A C35A 0.0(5) . .
C24A C25A C26A C22A 3(3) . .
C14A C25A C26A C22A -138.8(18) . .
C24A C25A C26A C35A 140.0(18) . .
C14A C25A C26A C35A -1(2) . .
C22A C21A C27A C29A -147.3(18) . .
C20A C21A C27A C29A 5(3) . .
C22A C21A C27A C35A 0.2(10) . .
C20A C21A C27A C35A 152.5(19) . .
C35A C27A C29A C30A -137(2) . .
C21A C27A C29A C30A 2(3) . .
C35A C27A C29A C94F 1(2) . .
C21A C27A C29A C94F 141(2) . .
C94F C29A C30A C85F 0.3(11) . .
C27A C29A C30A C85F 140(2) . .
C94F C29A C30A C19A -144.4(18) . .
C27A C29A C30A C19A -5(3) . .
C18A C19A C30A C29A 142(2) . .
C20A C19A C30A C29A 0(3) . .
C18A C19A C30A C85F 2(3) . .
C20A C19A C30A C85F -140(2) . .
C5A C01A C31A C41A 150.9(18) . .
C15A C01A C31A C41A 2(3) . .
C5A C01A C31A C13A 4(2) . .
C15A C01A C31A C13A -145.6(18) . .
C24A C13A C31A C41A -140.0(17) . .
C38A C13A C31A C41A 0.6(10) . .
C24A C13A C31A C01A 5(2) . .
C38A C13A C31A C01A 145(2) . .
C9A C8A C32A C33A 4.4(17) . .
C7A C8A C32A C33A 141(2) . .
Sc1 C8A C32A C33A 59.2(17) . .
C9A C8A C32A C42A -141.0(17) . .
C7A C8A C32A C42A -5(3) . .
Sc1 C8A C32A C42A -86(2) . .
C8A C32A C33A C34A -10(2) . .
C42A C32A C33A C34A 140.9(15) . .
C8A C32A C33A C83F -150.7(17) . .
C42A C32A C33A C83F 0.1(4) . .
C9A C17A C34A C76F 138.6(16) . .
C16A C17A C34A C76F -4(2) . .
Sc1 C17A C34A C76F 72(2) . .
C9A C17A C34A C33A -6.0(18) . .
C16A C17A C34A C33A -148.1(15) . .
Sc1 C17A C34A C33A -72.9(14) . .
C83F C33A C34A C76F 3(2) . .
C32A C33A C34A C76F -134.8(19) . .
C83F C33A C34A C17A 147.8(16) . .
C32A C33A C34A C17A 10(2) . .
C36A C23A C35A C27A 143.4(17) . .
C78F C23A C35A C27A -1(3) . .
C36A C23A C35A C26A 8(3) . .
C78F C23A C35A C26A -136(2) . .
C29A C27A C35A C23A 1(3) . .
C21A C27A C35A C23A -141(2) . .
C29A C27A C35A C26A 142(2) . .
C21A C27A C35A C26A -0.2(12) . .
C22A C26A C35A C23A 138(3) . .
C25A C26A C35A C23A -4(3) . .
C22A C26A C35A C27A 0.1(10) . .
C25A C26A C35A C27A -141.8(19) . .
C35A C23A C36A C79F -149(3) . .
C78F C23A C36A C79F 0.3(5) . .
C35A C23A C36A C14A -7(3) . .
C78F C23A C36A C14A 142(2) . .
C38A C14A C36A C23A -136.1(18) . .
C25A C14A C36A C23A 1(2) . .
C38A C14A C36A C79F 2(3) . .
C25A C14A C36A C79F 139.7(15) . .
C01A C15A C37A C72F 0(3) . .
C7A C15A C37A C72F -149(2) . .
C01A C15A C37A C42A 143.2(18) . .
C7A C15A C37A C42A -6(3) . .
C25A C14A C38A C13A -0.5(11) . .
C36A C14A C38A C13A 140(2) . .
C25A C14A C38A C81F -148(2) . .
C36A C14A C38A C81F -8(3) . .
C24A C13A C38A C14A 0.4(9) . .
C31A C13A C38A C14A -147.0(13) . .
C24A C13A C38A C81F 145(2) . .
C31A C13A C38A C81F -2(2) . .
C01A C31A C41A C74F -144(2) . .
C13A C31A C41A C74F -0.2(10) . .
C01A C31A C41A C72F -2(3) . .
C13A C31A C41A C72F 141.6(15) . .
C72F C37A C42A C96F 5(3) . .
C15A C37A C42A C96F -137.3(19) . .
C72F C37A C42A C32A 143.5(19) . .
C15A C37A C42A C32A 1(2) . .
C8A C32A C42A C37A 5(2) . .
C33A C32A C42A C37A -143.5(16) . .
C8A C32A C42A C96F 148(2) . .
C33A C32A C42A C96F 0.3(4) . .
C90F C62F C63F C88F 21(3) . .
C64F C62F C63F C88F 156.0(18) . .
C90F C62F C63F C61F -134.5(18) . .
C64F C62F C63F C61F 0.2(6) . .
C65F C61F C63F C62F 0.4(6) . .
C80F C61F C63F C62F 153.2(17) . .
C65F C61F C63F C88F -151.2(18) . .
C80F C61F C63F C88F 1.6(18) . .
C63F C62F C64F C92F -144.8(17) . .
C90F C62F C64F C92F 0.7(13) . .
C63F C62F C64F C65F -0.8(11) . .
C90F C62F C64F C65F 144.8(18) . .
C63F C61F C65F C89F 141(2) . .
C80F C61F C65F C89F -8(3) . .
C63F C61F C65F C64F -0.8(11) . .
C80F C61F C65F C64F -150(2) . .
C92F C64F C65F C89F -8(3) . .
C62F C64F C65F C89F -141(2) . .
C92F C64F C65F C61F 134.7(19) . .
C62F C64F C65F C61F 1.0(13) . .
C15A C37A C72F C82F 144(2) . .
C42A C37A C72F C82F 3(3) . .
C15A C37A C72F C41A -1(3) . .
C42A C37A C72F C41A -141.5(17) . .
C31A C41A C72F C37A 2(3) . .
C74F C41A C72F C37A 148(2) . .
C31A C41A C72F C82F -146.5(19) . .
C74F C41A C72F C82F -0.2(5) . .
C31A C41A C74F C89F 146.4(15) . .
C72F C41A C74F C89F 0.4(9) . .
C31A C41A C74F C81F 1(2) . .
C72F C41A C74F C81F -144.7(18) . .
C17A C34A C76F C84F -1(2) . .
C33A C34A C76F C84F 141.2(16) . .
C17A C34A C76F C97F -144.1(18) . .
C33A C34A C76F C97F -2(2) . .
C88F C77F C78F C23A -151.8(16) . .
C79F C77F C78F C23A 1.0(11) . .
C88F C77F C78F C94F -8(3) . .
C79F C77F C78F C94F 145(2) . .
C35A C23A C78F C77F 147(3) . .
C36A C23A C78F C77F -0.8(10) . .
C35A C23A C78F C94F -1(3) . .
C36A C23A C78F C94F -148(2) . .
C88F C77F C79F C80F -0.6(13) . .
C78F C77F C79F C80F -150.8(15) . .
C88F C77F C79F C36A 149.4(14) . .
C78F C77F C79F C36A -0.9(9) . .
C23A C36A C79F C80F 148(2) . .
C14A C36A C79F C80F 4(3) . .
C23A C36A C79F C77F 0.4(5) . .
C14A C36A C79F C77F -143.5(19) . .
C77F C79F C80F C61F 0.4(14) . .
C36A C79F C80F C61F -143.7(19) . .
C77F C79F C80F C81F 140(2) . .
C36A C79F C80F C81F -4(3) . .
C65F C61F C80F C79F 145.3(18) . .
C63F C61F C80F C79F -0.9(14) . .
C65F C61F C80F C81F 4(3) . .
C63F C61F C80F C81F -142(2) . .
C14A C38A C81F C74F 144.7(17) . .
C13A C38A C81F C74F 3(3) . .
C14A C38A C81F C80F 8(4) . .
C13A C38A C81F C80F -134(2) . .
C41A C74F C81F C38A -3(3) . .
C89F C74F C81F C38A -143(2) . .
C41A C74F C81F C80F 137(2) . .
C89F C74F C81F C80F -3(3) . .
C79F C80F C81F C38A -2(4) . .
C61F C80F C81F C38A 139(3) . .
C79F C80F C81F C74F -140(2) . .
C61F C80F C81F C74F 1(3) . .
C37A C72F C82F C89F -149(2) . .
C41A C72F C82F C89F -0.1(5) . .
C37A C72F C82F C73F -5(2) . .
C41A C72F C82F C73F 144(2) . .
C92F C73F C82F C72F -140(2) . .
C96F C73F C82F C72F -1(3) . .
C92F C73F C82F C89F 1(3) . .
C96F C73F C82F C89F 140(2) . .
C34A C33A C83F C95F 5(3) . .
C32A C33A C83F C95F 149(2) . .
C34A C33A C83F C96F -144.3(13) . .
C32A C33A C83F C96F -0.5(8) . .
C19A C18A C84F C91F -8(4) . .
C16A C18A C84F C91F 154.4(19) . .
Sc1 C18A C84F C91F 94.8(16) . .
C19A C18A C84F C76F -146.7(18) . .
C16A C18A C84F C76F 16(4) . .
Sc1 C18A C84F C76F -44(2) . .
C34A C76F C84F C18A -6(3) . .
C97F C76F C84F C18A 142(3) . .
C34A C76F C84F C91F -148.6(17) . .
C97F C76F C84F C91F -0.3(5) . .
C29A C30A C85F C91F -153(2) . .
C19A C30A C85F C91F -9(2) . .
C29A C30A C85F C86F -0.3(6) . .
C19A C30A C85F C86F 143.4(19) . .
C91F C85F C86F C94F 148(2) . .
C30A C85F C86F C94F 0.2(6) . .
C91F C85F C86F C87F 3(3) . .
C30A C85F C86F C87F -145(2) . .
C94F C86F C87F C99F -149(2) . .
C85F C86F C87F C99F -6(3) . .
C94F C86F C87F C88F -2(3) . .
C85F C86F C87F C88F 141(2) . .
C62F C63F C88F C77F -151.5(16) . .
C61F C63F C88F C77F -1.6(14) . .
C62F C63F C88F C87F -13(3) . .
C61F C63F C88F C87F 137(2) . .
C78F C77F C88F C63F 148.7(16) . .
C79F C77F C88F C63F 1.0(10) . .
C78F C77F C88F C87F 9(3) . .
C79F C77F C88F C87F -139.0(19) . .
C86F C87F C88F C63F -141(2) . .
C99F C87F C88F C63F 3(3) . .
C86F C87F C88F C77F -5(3) . .
C99F C87F C88F C77F 140(2) . .
C61F C65F C89F C82F -134.4(19) . .
C64F C65F C89F C82F 3(3) . .
C61F C65F C89F C74F 5(3) . .
C64F C65F C89F C74F 143.0(19) . .
C72F C82F C89F C65F 145(2) . .
C73F C82F C89F C65F -1(3) . .
C72F C82F C89F C74F 0.4(9) . .
C73F C82F C89F C74F -145.5(19) . .
C41A C74F C89F C65F -144(2) . .
C81F C74F C89F C65F 0(3) . .
C41A C74F C89F C82F -0.5(11) . .
C81F C74F C89F C82F 144.0(19) . .
C63F C62F C90F C75F 134.0(19) . .
C64F C62F C90F C75F -0.5(11) . .
C63F C62F C90F C99F -15(3) . .
C64F C62F C90F C99F -149(2) . .
C92F C75F C90F C62F 0.2(6) . .
C95F C75F C90F C62F -156(2) . .
C92F C75F C90F C99F 143(2) . .
C95F C75F C90F C99F -13(3) . .
C86F C85F C91F C84F -139(2) . .
C30A C85F C91F C84F 8(3) . .
C86F C85F C91F C93F 4(3) . .
C30A C85F C91F C93F 150.7(17) . .
C18A C84F C91F C85F 1(3) . .
C76F C84F C91F C85F 145(2) . .
C18A C84F C91F C93F -144(3) . .
C76F C84F C91F C93F 0.4(10) . .
C65F C64F C92F C75F -134.6(19) . .
C62F C64F C92F C75F -0.6(11) . .
C65F C64F C92F C73F 8(3) . .
C62F C64F C92F C73F 141.9(19) . .
C90F C75F C92F C64F 0.3(6) . .
C95F C75F C92F C64F 154(2) . .
C90F C75F C92F C73F -138.7(18) . .
C95F C75F C92F C73F 15(2) . .
C96F C73F C92F C64F -146.6(15) . .
C82F C73F C92F C64F -4(2) . .
C96F C73F C92F C75F -9.7(17) . .
C82F C73F C92F C75F 133(2) . .
C85F C91F C93F C97F -150(2) . .
C84F C91F C93F C97F -0.3(12) . .
C85F C91F C93F C99F -7(3) . .
C84F C91F C93F C99F 143(2) . .
C85F C86F C94F C29A 0.0(11) . .
C87F C86F C94F C29A 149(2) . .
C85F C86F C94F C78F -145(2) . .
C87F C86F C94F C78F 4(3) . .
C30A C29A C94F C86F -0.2(13) . .
C27A C29A C94F C86F -145(2) . .
C30A C29A C94F C78F 143(2) . .
C27A C29A C94F C78F -2(3) . .
C77F C78F C94F C86F 1(3) . .
C23A C78F C94F C86F 142(2) . .
C77F C78F C94F C29A -139(3) . .
C23A C78F C94F C29A 3(3) . .
C33A C83F C95F C97F -14(3) . .
C96F C83F C95F C97F 132(2) . .
C33A C83F C95F C75F -143.3(19) . .
C96F C83F C95F C75F 2.4(18) . .
C90F C75F C95F C83F 140.7(17) . .
C92F C75F C95F C83F -10(2) . .
C90F C75F C95F C97F 9(3) . .
C92F C75F C95F C97F -142(2) . .
C92F C73F C96F C42A 150.9(16) . .
C82F C73F C96F C42A 9(3) . .
C92F C73F C96F C83F 3.3(10) . .
C82F C73F C96F C83F -139(2) . .
C37A C42A C96F C73F -11(2) . .
C32A C42A C96F C73F -154.2(15) . .
C37A C42A C96F C83F 142.5(15) . .
C32A C42A C96F C83F -0.6(8) . .
C95F C83F C96F C73F 0.0(11) . .
C33A C83F C96F C73F 150.4(15) . .
C95F C83F C96F C42A -149.7(18) . .
C33A C83F C96F C42A 0.7(9) . .
C83F C95F C97F C76F 14(3) . .
C75F C95F C97F C76F 141(2) . .
C83F C95F C97F C93F -135(2) . .
C75F C95F C97F C93F -7(3) . .
C34A C76F C97F C95F -6(3) . .
C84F C76F C97F C95F -154(2) . .
C34A C76F C97F C93F 147.5(18) . .
C84F C76F C97F C93F 0.1(5) . .
C91F C93F C97F C95F 152(2) . .
C99F C93F C97F C95F 9(3) . .
C91F C93F C97F C76F 0.1(10) . .
C99F C93F C97F C76F -143(2) . .
C86F C87F C99F C93F 3(3) . .
C88F C87F C99F C93F -147(2) . .
C86F C87F C99F C90F 152(2) . .
C88F C87F C99F C90F 3(4) . .
C91F C93F C99F C87F 4(4) . .
C97F C93F C99F C87F 142(2) . .
C91F C93F C99F C90F -148(2) . .
C97F C93F C99F C90F -10(3) . .
C62F C90F C99F C87F 2(3) . .
C75F C90F C99F C87F -140(2) . .
C62F C90F C99F C93F 155(2) . .
C75F C90F C99F C93F 13(3) . .
C1A C10A Sc1 C11A 112.9(10) . .
C9A C10A Sc1 C11A -112.7(10) . .
C9A C10A Sc1 C1A 134.4(14) . .
C11A C10A Sc1 C1A -112.9(10) . .
C1A C10A Sc1 C9A -134.4(14) . .
C11A C10A Sc1 C9A 112.7(10) . .
C1A C10A Sc1 C12A 75.3(8) . .
C9A C10A Sc1 C12A -150.2(11) . .
C11A C10A Sc1 C12A -37.5(6) . .
C1A C10A Sc1 C16A 150.4(11) . .
C9A C10A Sc1 C16A -75.2(8) . .
C11A C10A Sc1 C16A 37.5(6) . .
C1A C10A Sc1 C2A 36.0(6) . .
C9A C10A Sc1 C2A 170.4(12) . .
C11A C10A Sc1 C2A -76.9(7) . .
C1A C10A Sc1 C17A -170.0(11) . .
C9A C10A Sc1 C17A -35.6(6) . .
C11A C10A Sc1 C17A 77.1(7) . .
C1A C10A Sc1 C6A -33.5(11) . .
C9A C10A Sc1 C6A 101.0(13) . .
C11A C10A Sc1 C6A -146.3(10) . .
C1A C10A Sc1 C8A -103.1(12) . .
C9A C10A Sc1 C8A 31.3(11) . .
C11A C10A Sc1 C8A 144.0(10) . .
C1A C10A Sc1 C7A -68.7(11) . .
C9A C10A Sc1 C7A 65.7(11) . .
C11A C10A Sc1 C7A 178.4(9) . .
C1A C10A Sc1 C18A 138.7(10) . .
C9A C10A Sc1 C18A -86.8(11) . .
C11A C10A Sc1 C18A 25.9(8) . .
C16A C11A Sc1 C10A 113.0(9) . .
C12A C11A Sc1 C10A -114.4(9) . .
C16A C11A Sc1 C1A 152.9(10) . .
C12A C11A Sc1 C1A -74.5(8) . .
C10A C11A Sc1 C1A 39.9(7) . .
C16A C11A Sc1 C9A 73.2(8) . .
C12A C11A Sc1 C9A -154.2(10) . .
C10A C11A Sc1 C9A -39.8(7) . .
C16A C11A Sc1 C12A -132.6(12) . .
C10A C11A Sc1 C12A 114.4(9) . .
C12A C11A Sc1 C16A 132.6(12) . .
C10A C11A Sc1 C16A -113.0(9) . .
C16A C11A Sc1 C2A -166.6(11) . .
C12A C11A Sc1 C2A -34.0(6) . .
C10A C11A Sc1 C2A 80.4(7) . .
C16A C11A Sc1 C17A 34.2(6) . .
C12A C11A Sc1 C17A 166.8(10) . .
C10A C11A Sc1 C17A -78.8(7) . .
C16A C11A Sc1 C6A 141.8(10) . .
C12A C11A Sc1 C6A -85.6(10) . .
C10A C11A Sc1 C6A 28.9(9) . .
C16A C11A Sc1 C8A 82.1(10) . .
C12A C11A Sc1 C8A -145.3(10) . .
C10A C11A Sc1 C8A -30.9(9) . .
C16A C11A Sc1 C7A 111.4(10) . .
C12A C11A Sc1 C7A -116.0(10) . .
C10A C11A Sc1 C7A -1.6(9) . .
C16A C11A Sc1 C18A -35.3(8) . .
C12A C11A Sc1 C18A 97.3(10) . .
C10A C11A Sc1 C18A -148.2(9) . .
C6A C1A Sc1 C10A -118(2) . .
C2A C1A Sc1 C10A 117.5(10) . .
C10A C1A Sc1 C11A -41.8(7) . .
C6A C1A Sc1 C11A -159.4(17) . .
C2A C1A Sc1 C11A 75.7(8) . .
C10A C1A Sc1 C9A 28.2(8) . .
C6A C1A Sc1 C9A -89.4(17) . .
C2A C1A Sc1 C9A 145.7(10) . .
C10A C1A Sc1 C12A -83.2(8) . .
C6A C1A Sc1 C12A 159.2(19) . .
C2A C1A Sc1 C12A 34.3(6) . .
C10A C1A Sc1 C16A -26.1(10) . .
C6A C1A Sc1 C16A -143.7(16) . .
C2A C1A Sc1 C16A 91.3(10) . .
C10A C1A Sc1 C2A -117.5(10) . .
C6A C1A Sc1 C2A 125(2) . .
C10A C1A Sc1 C17A 8.8(10) . .
C6A C1A Sc1 C17A -108.8(17) . .
C2A C1A Sc1 C17A 126.3(11) . .
C10A C1A Sc1 C6A 118(2) . .
C2A C1A Sc1 C6A -125(2) . .
C10A C1A Sc1 C8A 61.4(10) . .
C6A C1A Sc1 C8A -56.2(16) . .
C2A C1A Sc1 C8A 178.9(11) . .
C10A C1A Sc1 C7A 91.7(12) . .
C6A C1A Sc1 C7A -25.9(14) . .
C2A C1A Sc1 C7A -150.9(13) . .
C10A C1A Sc1 C18A -49.5(12) . .
C6A C1A Sc1 C18A -167.1(15) . .
C2A C1A Sc1 C18A 67.9(13) . .
C17A C9A Sc1 C10A -116.3(10) . .
C8A C9A Sc1 C10A 121(2) . .
C10A C9A Sc1 C11A 41.9(8) . .
C17A C9A Sc1 C11A -74.4(8) . .
C8A C9A Sc1 C11A 163.1(18) . .
C10A C9A Sc1 C1A -28.4(8) . .
C17A C9A Sc1 C1A -144.8(10) . .
C8A C9A Sc1 C1A 92.7(18) . .
C10A C9A Sc1 C12A 26.7(10) . .
C17A C9A Sc1 C12A -89.7(10) . .
C8A C9A Sc1 C12A 147.8(16) . .
C10A C9A Sc1 C16A 82.4(8) . .
C17A C9A Sc1 C16A -33.9(6) . .
C8A C9A Sc1 C16A -156(2) . .
C10A C9A Sc1 C2A -8.7(10) . .
C17A C9A Sc1 C2A -125.0(11) . .
C8A C9A Sc1 C2A 112.5(17) . .
C10A C9A Sc1 C17A 116.3(10) . .
C8A C9A Sc1 C17A -123(2) . .
C10A C9A Sc1 C6A -62.7(11) . .
C17A C9A Sc1 C6A -179.0(11) . .
C8A C9A Sc1 C6A 58.5(17) . .
C10A C9A Sc1 C8A -121(2) . .
C17A C9A Sc1 C8A 123(2) . .
C10A C9A Sc1 C7A -94.3(13) . .
C17A C9A Sc1 C7A 149.4(14) . .
C8A C9A Sc1 C7A 26.9(15) . .
C10A C9A Sc1 C18A 93.7(11) . .
C17A C9A Sc1 C18A -22.6(11) . .
C8A C9A Sc1 C18A -145.1(17) . .
C11A C12A Sc1 C10A 41.6(7) . .
C2A C12A Sc1 C10A -79.5(8) . .
C20A C12A Sc1 C10A 154.2(17) . .
C2A C12A Sc1 C11A -121.0(10) . .
C20A C12A Sc1 C11A 112.6(18) . .
C11A C12A Sc1 C1A 85.7(9) . .
C2A C12A Sc1 C1A -35.3(6) . .
C20A C12A Sc1 C1A -161.7(18) . .
C11A C12A Sc1 C9A 23.3(9) . .
C2A C12A Sc1 C9A -97.7(10) . .
C20A C12A Sc1 C9A 135.9(15) . .
C11A C12A Sc1 C16A -28.2(7) . .
C2A C12A Sc1 C16A -149.2(9) . .
C20A C12A Sc1 C16A 84.4(15) . .
C11A C12A Sc1 C2A 121.0(10) . .
C20A C12A Sc1 C2A -126.4(19) . .
C11A C12A Sc1 C17A -11.6(9) . .
C2A C12A Sc1 C17A -132.6(10) . .
C20A C12A Sc1 C17A 101.1(15) . .
C11A C12A Sc1 C6A 96.8(10) . .
C2A C12A Sc1 C6A -24.2(11) . .
C20A C12A Sc1 C6A -150.6(16) . .
C11A C12A Sc1 C8A 43.2(12) . .
C2A C12A Sc1 C8A -77.8(13) . .
C20A C12A Sc1 C8A 155.8(15) . .
C11A C12A Sc1 C7A 80.6(11) . .
C2A C12A Sc1 C7A -40.4(12) . .
C20A C12A Sc1 C7A -166.8(14) . .
C11A C12A Sc1 C18A -62.9(10) . .
C2A C12A Sc1 C18A 176.1(11) . .
C20A C12A Sc1 C18A 49.7(15) . .
C11A C16A Sc1 C10A -42.7(7) . .
C17A C16A Sc1 C10A 78.2(8) . .
C18A C16A Sc1 C10A -157.4(14) . .
C17A C16A Sc1 C11A 121.0(9) . .
C18A C16A Sc1 C11A -114.7(16) . .
C11A C16A Sc1 C1A -24.5(9) . .
C17A C16A Sc1 C1A 96.5(10) . .
C18A C16A Sc1 C1A -139.2(13) . .
C11A C16A Sc1 C9A -87.2(9) . .
C17A C16A Sc1 C9A 33.8(6) . .
C18A C16A Sc1 C9A 158.2(16) . .
C11A C16A Sc1 C12A 28.9(7) . .
C17A C16A Sc1 C12A 149.9(9) . .
C18A C16A Sc1 C12A -85.7(13) . .
C11A C16A Sc1 C2A 11.8(9) . .
C17A C16A Sc1 C2A 132.7(10) . .
C18A C16A Sc1 C2A -102.9(13) . .
C11A C16A Sc1 C17A -121.0(9) . .
C18A C16A Sc1 C17A 124.4(16) . .
C11A C16A Sc1 C6A -46.7(12) . .
C17A C16A Sc1 C6A 74.2(13) . .
C18A C16A Sc1 C6A -161.4(14) . .
C11A C16A Sc1 C8A -99.4(10) . .
C17A C16A Sc1 C8A 21.6(10) . .
C18A C16A Sc1 C8A 146.0(13) . .
C11A C16A Sc1 C7A -84.0(12) . .
C17A C16A Sc1 C7A 37.0(12) . .
C18A C16A Sc1 C7A 161.3(13) . .
C11A C16A Sc1 C18A 114.7(16) . .
C17A C16A Sc1 C18A -124.4(16) . .
C12A C2A Sc1 C10A 82.2(9) . .
C1A C2A Sc1 C10A -38.9(7) . .
C3A C2A Sc1 C10A -160.9(17) . .
C12A C2A Sc1 C11A 35.8(7) . .
C1A C2A Sc1 C11A -85.3(9) . .
C3A C2A Sc1 C11A 152.7(17) . .
C12A C2A Sc1 C1A 121.1(10) . .
C3A C2A Sc1 C1A -122(2) . .
C12A C2A Sc1 C9A 88.3(10) . .
C1A C2A Sc1 C9A -32.8(10) . .
C3A C2A Sc1 C9A -154.8(16) . .
C1A C2A Sc1 C12A -121.1(10) . .
C3A C2A Sc1 C12A 116.9(19) . .
C12A C2A Sc1 C16A 28.0(9) . .
C1A C2A Sc1 C16A -93.1(10) . .
C3A C2A Sc1 C16A 144.9(15) . .
C12A C2A Sc1 C17A 56.4(12) . .
C1A C2A Sc1 C17A -64.7(12) . .
C3A C2A Sc1 C17A 173.3(15) . .
C12A C2A Sc1 C6A 151.8(12) . .
C1A C2A Sc1 C6A 30.7(11) . .
C3A C2A Sc1 C6A -91.3(16) . .
C12A C2A Sc1 C8A 119.9(11) . .
C1A C2A Sc1 C8A -1.2(11) . .
C3A C2A Sc1 C8A -123.2(16) . .
C12A C2A Sc1 C7A 146.0(10) . .
C1A C2A Sc1 C7A 24.9(11) . .
C3A C2A Sc1 C7A -97.1(16) . .
C12A C2A Sc1 C18A -3.7(11) . .
C1A C2A Sc1 C18A -124.7(12) . .
C3A C2A Sc1 C18A 113.3(16) . .
C9A C17A Sc1 C10A 39.8(7) . .
C16A C17A Sc1 C10A -82.4(8) . .
C34A C17A Sc1 C10A 163.5(17) . .
C9A C17A Sc1 C11A 86.9(9) . .
C16A C17A Sc1 C11A -35.3(6) . .
C34A C17A Sc1 C11A -149.4(16) . .
C9A C17A Sc1 C1A 33.5(10) . .
C16A C17A Sc1 C1A -88.7(9) . .
C34A C17A Sc1 C1A 157.2(15) . .
C16A C17A Sc1 C9A -122.2(9) . .
C34A C17A Sc1 C9A 123.7(19) . .
C9A C17A Sc1 C12A 94.8(10) . .
C16A C17A Sc1 C12A -27.4(9) . .
C34A C17A Sc1 C12A -141.5(15) . .
C9A C17A Sc1 C16A 122.2(9) . .
C34A C17A Sc1 C16A -114.1(18) . .
C9A C17A Sc1 C2A 66.1(12) . .
C16A C17A Sc1 C2A -56.1(11) . .
C34A C17A Sc1 C2A -170.2(14) . .
C9A C17A Sc1 C6A 1.0(11) . .
C16A C17A Sc1 C6A -121.2(10) . .
C34A C17A Sc1 C6A 124.7(15) . .
C9A C17A Sc1 C8A -32.0(12) . .
C16A C17A Sc1 C8A -154.2(12) . .
C34A C17A Sc1 C8A 91.7(16) . .
C9A C17A Sc1 C7A -25.6(11) . .
C16A C17A Sc1 C7A -147.8(10) . .
C34A C17A Sc1 C7A 98.1(16) . .
C9A C17A Sc1 C18A 153.0(12) . .
C16A C17A Sc1 C18A 30.8(10) . .
C34A C17A Sc1 C18A -83.3(15) . .
C1A C6A Sc1 C10A 40.0(14) . .
C5A C6A Sc1 C10A 157.6(15) . .
C7A C6A Sc1 C10A -95.4(15) . .
C1A C6A Sc1 C11A 18.6(16) . .
C5A C6A Sc1 C11A 136.3(12) . .
C7A C6A Sc1 C11A -116.7(12) . .
C5A C6A Sc1 C1A 118(2) . .
C7A C6A Sc1 C1A -135(2) . .
C1A C6A Sc1 C9A 79.8(17) . .
C5A C6A Sc1 C9A -162.6(14) . .
C7A C6A Sc1 C9A -55.6(13) . .
C1A C6A Sc1 C12A -18.1(16) . .
C5A C6A Sc1 C12A 99.6(13) . .
C7A C6A Sc1 C12A -153.4(12) . .
C1A C6A Sc1 C16A 44.0(19) . .
C5A C6A Sc1 C16A 161.7(11) . .
C7A C6A Sc1 C16A -91.4(11) . .
C1A C6A Sc1 C2A -33.8(13) . .
C5A C6A Sc1 C2A 83.9(14) . .
C7A C6A Sc1 C2A -169.2(14) . .
C1A C6A Sc1 C17A 79.2(17) . .
C5A C6A Sc1 C17A -163.2(12) . .
C7A C6A Sc1 C17A -56.2(12) . .
C1A C6A Sc1 C8A 111.3(18) . .
C5A C6A Sc1 C8A -131.0(14) . .
C7A C6A Sc1 C8A -24.0(13) . .
C1A C6A Sc1 C7A 135(2) . .
C5A C6A Sc1 C7A -107.0(9) . .
C1A C6A Sc1 C18A 24(3) . .
C5A C6A Sc1 C18A 141.3(15) . .
C7A C6A Sc1 C18A -111.8(15) . .
C9A C8A Sc1 C10A -37.9(15) . .
C32A C8A Sc1 C10A -154(2) . .
C7A C8A Sc1 C10A 95.3(18) . .
C9A C8A Sc1 C11A -15.3(17) . .
C32A C8A Sc1 C11A -131.1(18) . .
C7A C8A Sc1 C11A 117.9(17) . .
C9A C8A Sc1 C1A -77.2(18) . .
C32A C8A Sc1 C1A 166.9(19) . .
C7A C8A Sc1 C1A 56.0(17) . .
C32A C8A Sc1 C9A -116(3) . .
C7A C8A Sc1 C9A 133(3) . .
C9A C8A Sc1 C12A -40(2) . .
C32A C8A Sc1 C12A -155.4(16) . .
C7A C8A Sc1 C12A 93.6(17) . .
C9A C8A Sc1 C16A 20.2(17) . .
C32A C8A Sc1 C16A -95.7(19) . .
C7A C8A Sc1 C16A 153.4(17) . .
C9A C8A Sc1 C2A -76.5(18) . .
C32A C8A Sc1 C2A 167.6(17) . .
C7A C8A Sc1 C2A 56.7(18) . .
C9A C8A Sc1 C17A 34.6(13) . .
C32A C8A Sc1 C17A -81(2) . .
C7A C8A Sc1 C17A 167.8(19) . .
C9A C8A Sc1 C6A -109(2) . .
C32A C8A Sc1 C6A 136(2) . .
C7A C8A Sc1 C6A 24.6(13) . .
C9A C8A Sc1 C7A -133(3) . .
C32A C8A Sc1 C7A 111(3) . .
C9A C8A Sc1 C18A 39.2(19) . .
C32A C8A Sc1 C18A -77(2) . .
C7A C8A Sc1 C18A 172.4(16) . .
C15A C7A Sc1 C10A 170.2(14) . .
C8A C7A Sc1 C10A -69.4(17) . .
C6A C7A Sc1 C10A 68.7(13) . .
C15A C7A Sc1 C11A 171.3(12) . .
C8A C7A Sc1 C11A -68.3(17) . .
C6A C7A Sc1 C11A 69.8(12) . .
C15A C7A Sc1 C1A 127.5(13) . .
C8A C7A Sc1 C1A -112.1(19) . .
C6A C7A Sc1 C1A 26.0(12) . .
C15A C7A Sc1 C9A -147.6(17) . .
C8A C7A Sc1 C9A -27.1(15) . .
C6A C7A Sc1 C9A 111.0(16) . .
C15A C7A Sc1 C12A 132.6(14) . .
C8A C7A Sc1 C12A -106.9(16) . .
C6A C7A Sc1 C12A 31.2(13) . .
C15A C7A Sc1 C16A -150.8(12) . .
C8A C7A Sc1 C16A -30.3(19) . .
C6A C7A Sc1 C16A 107.8(11) . .
C15A C7A Sc1 C2A 110.8(13) . .
C8A C7A Sc1 C2A -128.7(17) . .
C6A C7A Sc1 C2A 9.4(12) . .
C15A C7A Sc1 C17A -130.8(13) . .
C8A C7A Sc1 C17A -10.3(16) . .
C6A C7A Sc1 C17A 127.8(12) . .
C15A C7A Sc1 C6A 101.4(10) . .
C8A C7A Sc1 C6A -138(2) . .
C15A C7A Sc1 C8A -120(2) . .
C6A C7A Sc1 C8A 138(2) . .
C15A C7A Sc1 C18A -133.0(14) . .
C8A C7A Sc1 C18A -13(3) . .
C6A C7A Sc1 C18A 125.6(15) . .
C84F C18A Sc1 C10A 127.7(16) . .
C19A C18A Sc1 C10A -111.7(16) . .
C16A C18A Sc1 C10A 19.9(13) . .
C84F C18A Sc1 C11A 147.8(18) . .
C19A C18A Sc1 C11A -91.6(16) . .
C16A C18A Sc1 C11A 40.0(11) . .
C84F C18A Sc1 C1A 156.2(16) . .
C19A C18A Sc1 C1A -83.1(18) . .
C16A C18A Sc1 C1A 48.5(15) . .
C84F C18A Sc1 C9A 89.0(17) . .
C19A C18A Sc1 C9A -150.3(17) . .
C16A C18A Sc1 C9A -18.7(13) . .
C84F C18A Sc1 C12A -172.1(18) . .
C19A C18A Sc1 C12A -51.5(15) . .
C16A C18A Sc1 C12A 80.1(14) . .
C84F C18A Sc1 C16A 107.7(19) . .
C19A C18A Sc1 C16A -132(2) . .
C84F C18A Sc1 C2A -169.9(15) . .
C19A C18A Sc1 C2A -49.2(17) . .
C16A C18A Sc1 C2A 82.4(13) . .
C84F C18A Sc1 C17A 74.1(15) . .
C19A C18A Sc1 C17A -165.3(19) . .
C16A C18A Sc1 C17A -33.6(10) . .
C84F C18A Sc1 C6A 142(2) . .
C19A C18A Sc1 C6A -98(2) . .
C16A C18A Sc1 C6A 34(2) . .
C84F C18A Sc1 C8A 69.5(18) . .
C19A C18A Sc1 C8A -169.9(15) . .
C16A C18A Sc1 C8A -38.3(15) . .
C84F C18A Sc1 C7A 77(2) . .
C19A C18A Sc1 C7A -162.7(16) . .
C16A C18A Sc1 C7A -31(2) . .
C26S C21S C22S C23S 0.000(2) . .
C21S C22S C23S C24S 0.000(1) . .
C22S C23S C24S C25S 0.000(1) . .
C23S C24S C25S C26S 0.000(1) . .
C24S C25S C26S C21S 0.000(1) . .
C22S C21S C26S C25S 0.000(2) . .
Cl11 Cl11 C01S Cl13 -67.8 6_565 .
Cl11 Cl11 C01S Cl12 56.6 6_565 .
Cl11 Cl11 C01S C01S 0.0 6_565 6_565
Cl11 Cl11 C01S Cl12 43.9 6_565 6_565
Cl13 Cl13 C01S Cl11 68.4 6_565 .
Cl13 Cl13 C01S Cl12 -56.1 6_565 .
Cl13 Cl13 C01S C01S 0.0 6_565 6_565
Cl13 Cl13 C01S Cl12 -43.5 6_565 6_565
Cl12 Cl12 C01S Cl11 -62.8 6_565 .
C01S Cl12 C01S Cl11 -62.8 6_565 .
Cl12 Cl12 C01S Cl13 61.7 6_565 .
C01S Cl12 C01S Cl13 61.7 6_565 .
Cl12 Cl12 C01S C01S 0.0 6_565 6_565
C01S Cl12 C01S Cl12 0.0 6_565 6_565
C3S Cl23 C3S Cl22 -59.5 6_565 .
C3S Cl23 C3S Cl21 59.5 6_565 .
C3S Cl22 C3S Cl23 59.5 6_565 .
C3S Cl22 C3S Cl21 -59.6 6_565 .
C3S Cl21 C3S Cl23 -59.5 6_565 .
C3S Cl21 C3S Cl22 59.6 6_565 .
C03S C02S C04S C03S -9(3) 2_656 .
C02S C03S C04S C02S 11(3) 2_656 .
